#METABOLOMICS WORKBENCH STUDY_ID:ST000000 ANALYSIS_ID:AN000000
VERSION             	1
CREATED_ON          	2019-02-14
#PROJECT
PR:PROJECT_TITLE                 	P4HA1 knockdown in the breast cell line MDA231
PR:PROJECT_SUMMARY               	Determine the effect of knocking down P4HA1 in the MDA231 cell line (including alterations to metabolic pathways).
PR:INSTITUTE                     	University of Kentucky
PR:DEPARTMENT                    	Markey Cancer Center
PR:LAST_NAME                     	Xu
PR:FIRST_NAME                    	Ren
PR:ADDRESS                       	BBSRC361, 741 South Limestone, Lexington, KY 40536, USA
PR:EMAIL                         	ren.xu2010@uky.edu
PR:PHONE                         	000-000-0000
#STUDY
ST:STUDY_TITLE                   	P4HA1 knockdown in the breast cell line MDA231 Gln metabolism
ST:STUDY_TYPE                    	isotope tracer
ST:STUDY_SUMMARY                 	Determine the effect on glutamine metabolism of knocking down P4HA1 in the MDA231 cell line.
ST:INSTITUTE                     	University of Kentucky
ST:DEPARTMENT                    	Markey Cancer Center
ST:LAST_NAME                     	Xiong
ST:FIRST_NAME                    	Gaofeng
ST:ADDRESS                       	BBSRC361, 741 South Limestone, Lexington, KY 40536, USA
ST:EMAIL                         	gaofeng.xiong@uky.edu
ST:PHONE                         	000-000-0000
ST:STUDY_COMMENTS                	For additional comments about the study, like listing a publication.
#SUBJECT
SU:SUBJECT_TYPE                  	Animal
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A	protocol.id:12C14NGln_shCTL	lineage_1=1_MDA231_12C14NGln_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; protocol.id=12C14NGln_shCTL; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=1_MDA231_12C14NGln_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage1']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2753445456669002; type=polar; weight=0.4714999999999998; weight%units=g; lineage_4=1_MDA231_12C14NGln_shCTL_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.588; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A	protocol.id:13C15NGln_shCTL	lineage_1=2_MDA231_13C15NGln_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; protocol.id=13C15NGln_shCTL; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=2_MDA231_13C15NGln_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage2']; replicate=1; replicate%type=analytical; sample_split_ratio=0.28579888665166403; type=polar; weight=0.4825999999999999; weight%units=g; lineage_4=2_MDA231_13C15NGln_shCTL_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.5884; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A	protocol.id:13C15NGln_shCTL	lineage_1=3_MDA231_13C15NGln_shCTL_rep2; cell_type=MDA231; plate_with_media_weight=19.65; plate_with_media_weight%units=g; protocol.id=13C15NGln_shCTL; replicate=2; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=3_MDA231_13C15NGln_shCTL_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage3']; replicate=1; replicate%type=analytical; sample_split_ratio=0.25640876252621786; type=polar; weight=0.44010000000000016; weight%units=g; lineage_4=3_MDA231_13C15NGln_shCTL_rep2-cells-protein; dry_weight=0.0006999999999999229; dry_weight%units=g; protein_weight=0.5808; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A	protocol.id:13C15NGln_shCTL	lineage_1=4_MDA231_13C15NGln_shCTL_rep3; cell_type=MDA231; plate_with_media_weight=19.17; plate_with_media_weight%units=g; protocol.id=13C15NGln_shCTL; replicate=3; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=4_MDA231_13C15NGln_shCTL_rep3-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage4']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2617664493183165; type=polar; weight=0.4416000000000002; weight%units=g; lineage_4=4_MDA231_13C15NGln_shCTL_rep3-cells-protein; dry_weight=0.0007000000000000339; dry_weight%units=g; protein_weight=0.5344000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A	protocol.id:12C14NGln_shP4HA1	lineage_1=5_MDA231_12C14NGln_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.25; plate_with_media_weight%units=g; protocol.id=12C14NGln_shP4HA1; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=5_MDA231_12C14NGln_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage5']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2725958932980069; type=polar; weight=0.4527000000000001; weight%units=g; lineage_4=5_MDA231_12C14NGln_shP4HA1_rep1-cells-protein; dry_weight=0.0008000000000000229; dry_weight%units=g; protein_weight=0.6232000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A	protocol.id:13C15NGln_shP4HA1	lineage_1=6_MDA231_13C15NGln_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.13; plate_with_media_weight%units=g; protocol.id=13C15NGln_shP4HA1; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=6_MDA231_13C15NGln_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage6']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2785457645697584; type=polar; weight=0.45740000000000025; weight%units=g; lineage_4=6_MDA231_13C15NGln_shP4HA1_rep1-cells-protein; dry_weight=0.0009000000000000119; dry_weight%units=g; protein_weight=0.5952000000000001; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A	protocol.id:13C15NGln_shP4HA1	lineage_1=7_MDA231_13C15NGln_shP4HA1_rep2; cell_type=MDA231; plate_with_media_weight=19.66; plate_with_media_weight%units=g; protocol.id=13C15NGln_shP4HA1; replicate=2; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=7_MDA231_13C15NGln_shP4HA1_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage7']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2859185984148737; type=polar; weight=0.4797999999999998; weight%units=g; lineage_4=7_MDA231_13C15NGln_shP4HA1_rep2-cells-protein; dry_weight=0.0010999999999999899; dry_weight%units=g; protein_weight=0.5852; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A	protocol.id:13C15NGln_shP4HA1	lineage_1=8_MDA231_13C15NGln_shP4HA1_rep3; cell_type=MDA231; plate_with_media_weight=19.3; plate_with_media_weight%units=g; protocol.id=13C15NGln_shP4HA1; replicate=3; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=8_MDA231_13C15NGln_shP4HA1_rep3-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage8']; replicate=1; replicate%type=analytical; sample_split_ratio=0.2918280979912975; type=polar; weight=0.48960000000000004; weight%units=g; lineage_4=8_MDA231_13C15NGln_shP4HA1_rep3-cells-protein; dry_weight=0.0008999999999999009; dry_weight%units=g; protein_weight=0.6532; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
#COLLECTION
CO:COLLECTION_SUMMARY            	Collection and quench of cells in culture
CO:COLLECTION_PROTOCOL_ID        	cell_quench_collection
CO:COLLECTION_PROTOCOL_FILENAME  	3A_Cells_Quench_Cell_Fan_20170412.pdf
CO:SAMPLE_TYPE                   	cultured cells
#TREATMENT
TR:TREATMENT_SUMMARY             	Cells grown in unlabeled glutamine and infected with empty vector.
TR:TREATMENT_SUMMARY             	Cells grown in unlabeled glutamine and infected with shP4HA1 lentivirus.
TR:TREATMENT_SUMMARY             	Cells grown in labeled glutamine and infected with empty vector.
TR:TREATMENT_SUMMARY             	Cells grown in labeled glutamine and infected with shP4HA1 lentivirus.
TR:TREATMENT_PROTOCOL_ID         	12C14NGln_shCTL
TR:TREATMENT_PROTOCOL_ID         	12C14NGln_shP4HA1
TR:TREATMENT_PROTOCOL_ID         	13C15NGln_shCTL
TR:TREATMENT_PROTOCOL_ID         	13C15NGln_shP4HA1
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	Polar extraction from cells.
SP:SAMPLEPREP_SUMMARY            	Protein extraction and quantification.
SP:SAMPLEPREP_PROTOCOL_ID        	polar_extraction
SP:SAMPLEPREP_PROTOCOL_ID        	protein_extraction
SP:SAMPLEPREP_PROTOCOL_FILENAME  	4B_Extract_Polar_Lipid_Prot_Fan_070417.pdf
SP:SAMPLEPREP_PROTOCOL_FILENAME  	4D_17Jun4_Fan_Prot_Quant.pdf
#ANALYSIS
AN:ANALYSIS_TYPE                 	NMR
#NMR
NM:INSTRUMENT_NAME               	Agilent 600
NM:INSTRUMENT_TYPE               	Agilent 600
NM:NMR_EXPERIMENT_TYPE           	PRESAT (1H1D)
NM:STANDARD_CONCENTRATION        	0.5 mM
NM:SPECTROMETER_FREQUENCY        	600 MHz
NM:NMR_PROBE                     	cryogenic triple resonance HCN
NM:NMR_SOLVENT                   	D20
NM:NMR_TUBE_SIZE                 	1.7 mm
NM:SHIMMING_METHOD               	gradient shimming
NM:PULSE_SEQUENCE                	PRESAT
NM:WATER_SUPPRESSION             	presaturation
NM:CHEMICAL_SHIFT_REF_CPD        	DSS
NM:TEMPERATURE                   	15 celsius
NM:ACQUISITION_TIME              	2 s
NM:RELAXATION_DELAY              	4 s
NM:BASELINE_CORRECTION_METHOD    	Bernstein Polynomial
#NMR_METABOLITE_DATA
NMR_METABOLITE_DATA:UNITS	normalized peak area
NMR_METABOLITE_DATA_START
Samples	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Factors	protocol.id:12C14NGln_shCTL	protocol.id:13C15NGln_shCTL	protocol.id:13C15NGln_shCTL	protocol.id:13C15NGln_shCTL	protocol.id:12C14NGln_shP4HA1	protocol.id:13C15NGln_shP4HA1	protocol.id:13C15NGln_shP4HA1	protocol.id:13C15NGln_shP4HA1
AXP-2_1	1545.234659003351	1647.219199178323	1247.181140051172	1406.543192546196	1542.884049250084	1672.887533633747	1691.826197682811	1780.893787234387
Ace-2_1	219.6348834183078	146.8704052864291	164.9786460282714	189.7219028954341	279.8360879049057	229.1021475866754	145.6162114207476	282.0445286351834
Ala-3_1	452.7711650632984	291.3185063134372	241.5918827133434	295.4694261615261	446.0360792420606	361.8482198094553	324.6848946306503	371.4793196153437
Ala-3_2	440.6701744627765	374.3704345884171	299.9753114839648	314.8612529475921	426.7568709283971	338.2423377180274	349.0189835228373	416.6261673948481
Asp-3a_1	587.5641826735659	437.0572507687551	394.1530691249122	416.8444421559883	561.5788892657973	493.7387881537406	382.4658231679904	420.0642244126482
Asp-3a_2	46.75544313929985	465.591712527547	362.0686821600283	505.7120196916816	31.65990182077085	625.4571602235083	547.7162347192091	486.654936399264
Asp-3a_3	710.806649923191				731.237239296342			
Asp-3a_4	95.72945592397264				91.77805991202483			
Asp-3b_1	236.8990846170114	397.4612645924753	355.4067183887447	418.5735226556	425.3291740337764	471.842559690246	501.9783976356155	545.5862639506685
Asp-3b_2	147.3882779804392	175.1678356699692	126.3502967216947	207.7129422522372	110.6171930323921	250.102426503177	213.1885449302972	262.9175431785837
Asp-3b_3	225.0488752142654				281.6037594352253			
Asp-3b_4	78.35776748990197				55.86503750966433			
CXP-6_1	278.1855447037374	123.5466638027216	100.4895849704162	118.390312071627	279.6202332362456	130.112010688061	138.9353286479532	127.561139466967
Creat-P_1	183.7524782945759	200.3891741827561	157.1528672561914	209.8920274717995	179.8474927801201	240.6003319029859	213.6651352765542	251.6256600236911
Creat_1	168.3240567666979	164.704585882783	134.5248168243745	117.988834213956	156.2131721887715	103.2821646063551	122.9159260580252	156.3030627347737
Cys-3-GSH_1	271.0335279818892	289.1852519096552	252.1909051468942	325.2777829743079	311.640519962705	273.4895141434666	250.4105400435945	283.8496473957736
Cys-3-GSH_2	323.1176047335189	28.72989523273925	287.764411460106	380.8459187368335	357.2617156846923	36.33266072953314	34.23123886245568	79.44326662241427
Cys-3-GSH_3	271.2918093804196	329.0755378629118	255.2297858449938	319.7103479398921	304.2434391586312	302.0126496471266	284.6531533299128	312.1384653912756
Cys-3-GSH_4	386.0917544593901	315.3359594930812	340.6823748429135	29.98746114780506	353.615392891915	286.5815287632519	246.0089580746591	301.8722831736821
Cys-3-GSH_5		26.01436890219828		370.9930101065866		35.90028807738536	68.56003023244212	93.92293090581238
Cys-3-GSH_6		356.0982871193179				380.7585220021585	337.9786221605153	388.3441419497577
Cys-3-GSH_7								78.9689969912922
DSS_1	3023.839173287542	3218.90143701651	3047.30489708797	3133.809411223604	3201.267481568168	3221.36601565593	3166.702682904603	3152.346106431687
For_1	598.0538089189995	449.5403378255191	427.5201654009908	432.3310757559555	485.7953362418518	446.519646304295	445.4914791191154	427.5039857279379
Fum_1	106.3159183645677	55.18831156505522	45.19436759573313	53.29464366382287	95.39096436927517	52.76665596530037	56.5851708056566	56.69391673088939
GSH+GSSG-3_1	756.713040308156	81.1343025	71.7997665	71.7997665	64.1782345	102.032737	96.372223	127.5931605
GSH+GSSG-3_2	946.3187111571995	415.553057	382.1984125	382.1984125	798.865473	435.8044685	475.463211	499.686021
GSH+GSSG-3_3	326.1023892802857	372.6023775	284.8200435	284.8200435	960.3000785	405.8334585	364.8617045	451.4216865
GSH+GSSG-3_4	326.1023892802857	100.631474	71.667059	71.667059	321.3420765	63.753713	61.721154	56.271258
GSH+GSSG-4_1	137.5997854654541	83.2405170123269	78.76052294329814	84.6665424267798	167.571167871455	100.6077924572271	114.543836020958	147.1570501925824
GSH+GSSG-4_2	21.57758181946604	34.17410679616636	29.48514598363924	34.59056097495144	33.97866780605062	55.29974916601708	40.90523966688014	68.49067796700989
GSH+GSSG-4_3	431.4853874616612	841.7517889194104	612.998161984935	712.6924944305957	150.9855872673327	615.5838883699937	717.1850866516296	567.71671595277
GSH+GSSG-4_4	58.79573406438682	99.6923621586889	88.14462136554594	87.05939414797227	230.4084959454897	108.6786873400829	108.5937525448101	144.4773184341109
GSH+GSSG-4_5	249.9496958001669	85.56321588933484	84.78560344064938	79.5306704291472	72.12670975586308	79.75189911497814	110.795216829978	213.8101666961018
GSH+GSSG-4_6	120.9626421811591	284.2211848189405	219.2447968966596	266.4905323308926	310.3442592704379	313.453905647328	245.0672432191009	175.2267692857274
GSH+GSSG-4_7	102.2368935481928	58.81335971197865	42.40122020924541	49.32576039574693	109.290077925746	48.9593298460624	60.83115126964369	92.00674055821894
GSH+GSSG-4_8					105.9675343735233			
GSH_1	506.8033690544121	482.4374275263606	481.4202766789516	574.0745343450342	618.046708761953	644.9371869011677	510.6187504634126	610.3804827210038
GSH_2	400.0897811902819	1463.164491642398	1263.740607043961	1541.752615393512	440.605620695323	1459.3980267342	1234.92855006927	1077.793200060468
GSH_3	531.3508779044075	376.1495770496501	275.329364959554	289.618359182312	441.8158504597531	319.3851073540783	342.1708853442422	371.6792765635912
GSH_4	449.5388047260581				434.9866353398181			
Gln+Glu-2_1	516.8733046666667	127.8286316666667	180.0481966666667	159.4492443333333	507.0187643333334	81.17068733333333	135.572846	82.98849133333333
Gln+Glu-2_2	358.0892703333333	124.2140176666667	102.5191166666667	82.973912	414.7621433333334	38.23429033333333	72.85244133333333	14.31482766666667
Gln+Glu-2_3	658.6761583333333	230.8023736666667	193.326736	138.2601713333333	603.3858076666667	69.48376733333333	152.0165343333333	271.157765
Gln+Glu-2_4	756.1262583333333	205.4390053333333	173.873402	156.8003183333333	1010.170259666667	123.6418406666667	109.661404	110.359256
Gln+Glu-2_5	607.6776503333333	429.0849106666667	293.3617086666666	444.3642183333333	193.5891486666667	545.3512576666667	575.7005256666666	653.6691516666666
Gln+Glu-2_6	715.2950896666666	619.1018316666667	541.3723983333333	2039.223232666666	969.0744783333333	2647.339436	816.0338476666667	853.446272
Gln+Glu-2_7	519.5395336666667	1115.372325	727.382357	248.5647476666667	541.0911346666667	372.3892296666667	962.3226523333333	1040.831235
Gln+Glu-2_8	396.1520906666667	287.0024366666667	214.7986453333333		287.907018		351.4172923333333	484.6222416666667
Gln-4_1	251.8542119891026	2098.79130452722	1514.14287331418	2464.365431222064	258.9620910038142	324.2744116306678	2175.57635258729	1229.49338644692
Gln-4_2	652.5506624408723				658.4923612053557	497.2048105106966		52.56450799067095
Gln-4_3	584.637232961652				518.0804553234326	304.6675894355812		1322.122782482365
Gln-4_4	191.5293192656029				205.6869312944314			
Glu-3-a_1	194.956853	318.706218	281.060886	281.060886	221.4885	405.156944	445.836393	332.271626
Glu-3-a_2	439.916694	69.083998	37.726793	37.726793	333.578136	69.189459	56.14174	84.147602
Glu-3-a_3	1504.284975	511.976989	390.986282	390.986282	1127.385056	436.918467	402.276092	435.861479
Glu-3-a_4	1396.018018	652.713717	565.068305	565.068305	1841.58422	870.061688	472.985314	544.660682
Glu-3-a_5	1402.685168	123.649885	82.244341	82.244341	919.567759	68.241098	162.024262	252.088312
Glu-3-a_6	498.890409	43.652	36.678739	36.678739	472.854904	31.047318		28.703027
Glu-3-b_1	64.11951	22.893568	41.079013	41.079013	119.333235	55.26654	46.3931	55.130183
Glu-3-b_10	86.835998				604.036371			
Glu-3-b_2	305.249992	288.222328	145.600255	145.600255	263.706863	446.911955	389.498477	486.638823
Glu-3-b_3	435.060044	265.773356	229.741419	229.741419	523.048544	296.117042	269.940205	394.326942
Glu-3-b_4	1228.365863	136.363063	562.126654	562.126654	1497.99299	708.50386	59.788011	45.187602
Glu-3-b_5	766.125727	92.989634	122.429852	122.429852	1213.638852	86.124021		
Glu-3-b_6	1411.066918				1364.472828			
Glu-3-b_7	551.84282				896.578663			
Glu-3-b_8	1229.303883				537.113854			
Glu-3-b_9	464.769675				1679.314256			
Glu-4_1	934.879183980915	906.557115332731	732.7017196134059	588.7415567277909	998.7873919044293	848.7273444485071	701.401971101927	841.6739050725487
Glu-4_2	1001.131996545142	956.3353283651942	607.4210614197109	588.4288709705603	944.7000671715174	416.8505143536341	485.8737994273787	774.3951191879313
Glu-4_3	952.9906724615469	610.2136942224932	536.1975665267976	1829.755144212595	1139.390546572312	1739.337268834778	2001.289703130627	376.7641384282597
Glu-4_4	744.2791976546837	257.4840703180986	222.7006865843954	877.8063695060736	342.273726830955	1134.968462629752	1000.493781464137	1112.252942647008
Glu-4_5	975.8737379382371	1536.846945802994	1137.748994398998	365.0009538431448	2315.293114851452	297.7709536416399	345.2841663090611	397.8270221823156
Glu-4_6	759.0528160941249	414.4210556366786	364.3917320457047	398.4807178714368	636.2658064534443	434.4972269040054	412.4048283457983	622.6828697983127
Glu-4_7	829.2045439074298	460.6299216567601	332.6485198042324	34.79843823424586	677.7775125469813	40.06629349871814	33.81689883729973	560.4264085059312
Glu-4_8	830.1990885736319	59.62721226181957	33.80246827475728		174.7446654814751			477.7326328755149
Glu-4_9	181.4127097986907							47.9719867135487
Gly_1	3936.20247365291	2234.939185160919	1712.739750718698	2000.20823078411	2960.595364172128	2223.294608082277	2279.274794866316	2536.92853482558
Glyco 13C-B_1		27.3761785823784	28.82619570831924	21.01044656178753	9.975083434462594	53.54180478786945	29.01757315430231	13.19091993146685
Glyco 13C-B_2		22.75959016498016	27.2416166676268	39.08599067903041	44.91749512578095	9.387112592243021	11.89285153828003	36.26369226874135
Glyco 13C-B_3		16.11506889527499	15.10962295516743	18.08142300107549	14.11159806840599	4.348890091145799	19.98654809488959	17.73688841708724
Glyco 13C-B_4		9.5266274336214	11.97885423274369	15.61995185683276			4.011474043066655	12.70462558868477
Glycogen_1	30.65729123169051	8.625237239994615	13.27362621665019	30.24084128095218	6.174737782876663	14.20385127755937	11.97871297566437	165.083551800107
Glycogen_2	11.8661525910047	15.90412117595225	19.24681409593707	7.888421217699495	5.710167403551266	6.242365458580446	11.92973965039162	113.1481840622416
Glycogen_3				6.132767666101008	15.50876813316471	9.261138852717114		195.0181739776849
Glycogen_4								269.2854075009774
Glycogen_5								122.0019605329628
Glycogen_6								141.1053871669039
Ile_1	377.6204455767146	253.9663958576554	190.8516699636917	210.090766954255	318.8473653686119	262.0274405003117	228.3010824864428	329.2968109520776
Ile_2	402.5917770368842	266.8400315458817	200.5981697220288	244.6997770936019	312.8775460149785	243.1683001325126	231.7811363735151	293.4554596412007
Itaconate-3_1	148.6358043736422	148.6355960789095		122.7315359235032	144.7919078853488	133.3452660839477	122.456135871584	143.09547673167
Lac-2 13C-B_1	345.5241703018495	234.3716213853116	145.1761647487937	185.3826242543394	262.5631524513303	270.1714247139795	262.5084876848612	354.3767203196845
Lac-2 13C-B_2	839.0774591775777	812.0887057323868	703.2068260857075	638.4981610842229	898.9554395805472	703.4913458922089	833.6231396432897	927.9694172799868
Lac-2 13C-B_3	644.4592720059109	546.694321044203	437.1764919463475	493.7255648494728	766.2743762882166	591.0784612058918	544.6618974018337	696.8015074544356
Lac-2 13C-B_4	962.6343532803014	729.6485823509719	543.32681587967	631.3475394154966	782.2587560371904	610.0633669280808	697.0374534651583	703.645929167871
Lac-2 13C-B_5	1049.190347220419	800.5709480117597	602.2835479234768	636.9287152411391	992.0178851557557	682.9663027032763	793.2417465349375	889.0478902723255
Lac-2 13C-B_6	132.622006204749	84.25524162253606	57.62587978574954	73.34291432515222	163.2929595908003	75.42614555990147	83.4443529955143	109.4985426296642
Lac-2_1	450.9128745685402	400.4463625868444	350.0592419698709	411.2156958399559	474.3976884970197	444.7000619997741	392.3716507042405	472.7490105477996
Lac-2_2	1353.466534350933	1239.385011695781	1023.833275484787	1171.196855090283	1285.12257862741	1254.984585877592	1178.270495232995	1413.972555892757
Lac-2_3	1456.892789624882	1345.291845552159	1077.988802207047	1253.753543275683	1389.589434940092	1313.043224735668	1265.503422606187	1497.225859105387
Lac-2_4	420.1329264183639	383.9363847938777	272.5415218952683	381.150718114507	409.9833011414859	336.4219694304905	345.662424728373	394.7841859244848
Lac-3_1	2202.535714040696	1916.628840141546	1625.591604316488	1873.303832074561	1829.199246043019	1953.438288052424	1895.479864947642	2109.991578007872
Lac-3_2	1865.901164425502	1670.498385043531	1375.478640734494	1639.471657684618	1548.739933881909	1656.548025707238	1606.772798107799	1852.29959158565
Me-His A_1	225.3754847359409	159.9411988982015	131.116438	168.4650058446257	247.3230641426573	177.3979973735158	188.1372	190.9181316032058
Me-His B_1	249.3405894979561	157.2000379194435	114.9626563572779	153.0048079408658	222.3445907346992	154.7726150971896	167.1861548443941	188.2471477696969
Met-CH3_1	237.3662446666667	217.4230223333333	160.7954153333334	160.7954153333334	221.11275	83.383487	268.7809383333333	232.405843
NAD+-A1' 13C-A_1								40.81245897335975
NAD+-A1'_1	183.9794442165853	188.5324506158594	138.7432058686879	148.3563075634792	164.5281841076329	151.3549893569597	158.2853387517249	178.2813792918336
NAD+-A1'_2	154.459734615652	154.7762935603204	110.2871071056528	121.3519982336913	159.7862492266761	150.4721661201326	142.2863548036881	171.808170699815
NAD+-N1'_1	191.2061918016139	185.2985773496523	141.8366384554942	163.0790030438018	177.746183216762	167.0661898892568	159.1410041966923	189.7288613520532
NAD+-N1'_2	198.0782704228295	179.6986242144269	149.1026764940335	136.6832698153229	188.213406252876	167.1460254990051	165.4864035339413	188.1674984404301
NAD-N2_1	342.9137168298646	294.973604827183	274.202227916874	284.2354436253545	342.8238892657527	304.6105916909675	298.5630596886095	344.5911051779064
NAD-N6_1	183.6055213788053	152.972558873342	135.7082209612336	163.8814284282926	176.7817981311986	152.1202348147741	168.2814545090048	184.6191876151826
NAD-N6_2	129.8027560823427	149.9884164162497	106.7144961243125	135.8693345096331	151.7154830181296	152.4028785081233	139.9068318441725	157.3591995466761
NADP-N2_1	104.2330981865833	103.1596363239862	74.72245471596968	102.1330599985389	115.0108927869803	105.7417541173904	104.8706350121771	133.7068203208942
P-Cho A_1	4766.180913518124	5292.786534223232	4246.138820391126	4726.860704121438	4704.986803345765	5028.099489661713	5003.24494874199	5325.854759146397
P-Cho B_1	149.2162875612311	138.3178394408697	105.6218731307889	142.8214296034791	146.7625978751354	137.2126225777861	129.63787363998	153.6215697855148
P-Cho B_2	183.6305447640327	182.279440558342	134.8722756543347	190.2509279604508	193.5783066085509	176.5072926016643	185.4301981857845	201.2577431479298
P-Cho B_3	655.2661856024047	846.1963393513719	794.9274149064023	727.2696351305286	680.6936514477599	853.8259578877013	712.7188328000509	936.3513479935775
P-Cho B_4	1002.902745213168	1110.068231269372	818.8641293956525	818.9854505954517	823.321262627485	800.0440690658081	1042.658267300563	868.6956710436414
P-Cho B_5	990.0465053722614	1023.792294411535	939.2789795870981	1165.630012310614	994.9185717657285	1146.282258957285	1005.268080655071	1158.971411858554
P-Cho B_6	659.4266097084189	604.8036893089364	485.0334099600881	594.2995710792887	531.7013566215816	631.2130369806118	649.2050780683956	791.9832464213183
P-Cho B_7	748.2359404305092	840.860968852487	604.2175045153008	674.8904456633504	647.229753553307	777.7646582493346	737.1046248396567	764.0056475472063
P-Cho B_8	203.1576829995044	184.668663758194	238.7590224931138	198.2191008799448	227.9680593143439	211.7347394615086	212.0465867463406	214.4547858912133
P-Cho B_9	98.47599596324113	108.5923804540201	76.57160374177792	125.0112325673039	87.0076251196494	94.11899174331245	97.01336626264366	103.2871821964313
Phe-2,6_1	290.2189877619057	195.9512745957003	173.7348899155903	212.4856284044101	286.2565549552908	205.0519914330322	221.1134606126816	225.7335263094717
Phe-2,6_2	231.2961160767452	183.8979903235538	146.1235423940021	174.9243149584502	221.3945768434921	169.1977373144368	173.3644474658366	208.6997179210573
Phe-3,5_1	180.0400910970545	139.9112235501233	115.1727225988271	141.0938180073983	184.3812664910663	139.2306176017482	123.3559909592482	166.3126500018165
Phe-3,5_2	232.7319279397285	179.9611028236343	135.3821643384873	164.2320231453451	230.8362418102019	182.1358086826893	166.0660307872038	201.9501958882211
Phe-3,5_3	74.15651695750786	58.89528413405143	49.18634874066155	54.44510938763103	78.31328659154161	54.65632122955766	56.64422155690352	73.55731716627837
Pro-4A_1	15.206141	166.258861	97.314672	142.607703	19.618925	174.948126	168.380638	242.638638
Pro-4A_2	148.354703	86.840269	68.208713	79.797715	144.979067	126.848329	95.606082	152.211962
Pro-4A_3	83.261983	475.867099	375.820491	426.425584	93.97353	477.31114	436.520215	557.642225
Pro-4A_4	633.395449	107.617973	84.175217	92.623127	540.070636	100.926971	105.892866	122.224791
Pro-4A_5	141.289069				136.565991			
Ser-3_1	164.791056	220.906093	89.872173	191.408211	33.713996	344.510678	143.913519	160.759643
Ser-3_2	206.560633	210.002291	103.490499	20.020833	64.594533	162.643816	77.831353	88.573241
Ser-3_3	130.452512	104.175751	125.22079	186.74911	170.124877	135.061321	127.391618	98.029598
Ser-3_4	124.202438	100.009296	75.52903	82.465307	129.130432	85.177109	69.625451	63.984843
Succinate-2,3_1	40.92942017613296	9.81139057636631	8.92739283787942	11.52721220967244	43.8592061662737	9.1815415898136	6.565777198467257	9.64928495766094
Tau-1 (SCH2)_1	720.7783635	1047.573087737275	581.564414	709.344884	736.0858795	1077.763644551103	678.8442	1111.925026993163
Tau-1 (SCH2)_2	2050.301985777086	2333.568226891565	1875.712926713297	2078.335121285023	2090.417791289685	2256.511666956235	2177.776965662123	2611.852074106308
Tau-1 (SCH2)_3	1074.249346020159	1305.376526617151	1017.180985459938	1037.403167937785	1095.069006547654	1267.220352382296	1295.725464512728	1468.794243904051
Tau-2 (NCH2)_1	1215.850240786682	1211.581337656049	953.823258232797	1136.197699763331	1208.295482603314	1271.625593306939	1150.265915600509	1341.373620825447
Tau-2 (NCH2)_2	2125.868270011627	2206.554270813415	1786.634373159753	1920.185798950693	2038.794551658129	2073.015554191473	2033.310320263917	2376.489646060083
Tau-2 (NCH2)_3	927.9187038886784	952.9574416868069	770.0023422720453	804.3405132656175	825.2372704716453	870.5783109996509	818.8154374114039	1020.153229746829
Tris_1	955.1748439190578	921.1072508612348	834.3742327195754	858.3930850757561	974.1036236879769	864.4538870254936	889.8911180828562	893.1698294939129
Trp-4_1	66.22945231592539	53.04546366247649	51.07990084023946	44.5577816579403	63.92889442405378	45.16099226393525	50.88210735195773	60.85697917884787
Trp-4_2	65.75584446611998	47.66447434198067	41.01675615988893	38.98561358615878	64.17120233152994	45.53719342023597	34.26349395416695	38.44163749267557
Tyr-2,6_1	294.7182544485975	227.1087045176983	194.7356486964489	213.7627253719422	282.9763340393723	223.8260813449454	219.9720675146927	251.940918407185
Tyr-2,6_2	260.0834943205506	200.2697092000979	153.4414661203561	167.7275155413927	275.4285254558505	191.6470773370739	178.8838510272357	204.2376480033467
Tyr-3,5_1	224.7384387683621	195.052720938113	161.1534113407282	171.5171256660502	243.927550037643	187.5581101729622	196.5071659839379	199.2304227779863
Tyr-3,5_2	219.3169733556683	197.8569131411921	142.620582666065	174.8442369376582	198.184686903921	182.5619622794709	166.7185681175311	167.5608279900919
UDP-GlcNAc-G1_1	19.37674326395541	27.33613284860999	30.7427942928412	39.91581471781588	30.943604	31.32965442159227	34.08028746578421	36.93478777566576
UDP-GlcNAc-G1_2	25.46463558421378	45.66645120909341	18.24925299837325	25.91973460703667	20.121253	24.04439781188593	49.17410306005928	42.42301101212866
UDP-GlcNAc-G1_3	29.22323660050598	22.79498047653524	28.47184823380913	33.76786492853343	16.027955	50.07044991683117	40.11051222759671	43.02070210225944
UDP-GlcNAc-G1_4	34.97339331413419	35.78487055749687	17.69262670371667	28.77621859760094	43.457996	31.47665841597642	31.80916249500196	25.34481154901182
UXP-1'_1	206.8778102132075	254.7898386671078	199.2144487397232	196.397730949457	272.0687265171774	290.2955383700154	136.6895526109352	346.9099224842466
UXP-1'_2	247.258913383023	1658.317245945897	292.3922824555891	1306.630854355298		1513.608396358008	1383.975335174523	1709.994852447091
UXP-1'_3	273.3863483847275							
UXP-5_1	156.2613438656562	184.2282289033123	168.2414545935653	95.32697588752355	188.7102678609512	163.2274874758876	127.8644735888559	196.3237604795663
UXP-5_2	159.6444647443805	29.28752360679282	46.70478115333885	19.50449532385522	264.6184049633002	23.3552986095346	13.44060520164674	33.91400216883871
UXP-6 13C-A_1	131.7006381597485	101.1827539935735	72.19652660900995	103.7386001927158	111.806514357786	90.87385431033584	90.2617659853844	97.55553499268827
UXP-6 13C-A_2	100.2989125531298	75.3303310383112	59.53907516800436	334.7097262802831	106.4626884705435	75.16751845491835	83.69415864006565	109.5649641011284
UXP-6_1	54.96965911638958	31.90154037280429	29.91137930367983	27.92455753322643	49.71432329223281	52.13385820822446	39.08465720019932	64.0948469081245
UXP-6_2	56.46168595854837	28.70291353932257	29.64045058040702	31.08110872372249	50.45390720580622	57.02930376048455	44.30140801794568	62.92167481235727
Val-B_1	351.4353640116928	293.0569239688387	227.1152567791093	279.9730499061259	356.6902835691999	294.0967882332654	286.4845711524266	336.0524754691349
Val-B_2	363.264350708336	280.9288633364347	218.1427940999276	267.9077791621698	343.871998636366	282.9462101734813	273.4138624042392	304.8750598746918
aGlc_1	173.5125251424218	238.9033362077841	324.5964793614979	417.8434526463275	205.8939942616719	280.7988805521807	208.319386818256	391.9378959703647
aGlc_2	180.8946533156419	231.8371996107497	308.89970229254	400.5638762352912	169.2786732249199	281.7586802463191	213.9191119973331	365.4236100155559
bGlc 13C-B_1	377.6345746390769	418.4716279324359	76.52016274493513	381.5532173155947	397.1271929769726	97.22442877120612	395.7638691111296	591.7212417052732
bGlc 13C-B_2	351.0135835586689	286.559621017267	73.22145645738344	248.329619556463	313.7664962161514	176.1842861997461	230.1230993720092	299.5929854303843
bGlc 13C-B_3	490.0943556676501	1149.470013752843	304.1984285750005	505.9477685709504	348.8140241654415	240.8774976835691	718.686455307915	858.5908899796384
bGlc 13C-B_4	795.254905092971	700.7605944663474	464.9781038226221	751.5685901037547	516.984144077248	563.8500144052182	893.4335751060619	867.3627602000882
bGlc 13C-B_5					70.73364444989295			
bGlc_1	108.1856306693444	206.9885227318348	282.6755371255887	348.6628142401265	186.1645704515982	237.658243016684	160.9757602297479	128.6507073372835
bGlc_2	87.4422718954498	175.4643658543074	269.4540299275765	339.3419217110011	147.5221831663166	213.3923576811828	146.7623261822199	241.1091774528447
bOH-butyrate_1	30.07248166881742	31.0324235507713	27.11536709283702	33.24895074273623	31.14857453811709	19.75960658494028	33.92060418858109	28.16726195785762
bOH-butyrate_2	34.8343458097168	35.4422787764347	40.05332419160903	40.38328415796116	32.93042866248302	40.39905307144567	35.70501075987837	38.45220822991573
m-Ins-1,3_1	531.4863128368315	555.9566973731759	487.343407065651	534.2558086074001	554.9608165186407	536.9237012486368	512.5027578987178	732.6902989998947
m-Ins-1,3_2	750.8665835390207	592.0881609626207	703.5727446705815	544.8736047597488	543.2903956436113	584.8851457738931	606.6682749399747	715.4111738059449
m-Ins-1,3_3	789.655692369987	815.0226672993092	641.1995756550848	788.0807715883891	792.0886208840982	817.9852968103921	769.3789343283819	1039.674670404329
m-Ins-1,3_4	999.7374363983834	797.4544652501619		748.003896485703	743.6195639614631	789.9984315553169	718.2956260527096	959.0033160243576
m-Ins-2?_1	493.570726025569	554.6090497812545	456.0644471173117	502.405727761348	556.8048170955705	485.013917173976	519.4913254569894	635.7461489992273
m-Ins-2?_2	1481.51772124877	1343.053264911587	1117.183407288658	1238.949300790952	1259.780633616459	1299.408478637239	1257.018736786022	1653.207916250921
m-Ins-2?_3	690.5843473732605	557.9145237760149	442.7911438136901	510.8600658344785	488.1526937164226	490.7564017878011	605.2660153475182	648.38293936805
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	base_inchi	isotopic_inchi	peak_description	peak_pattern	proton_count	representative_inchi	transient_peak
AXP-2_1	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1	InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1/i2H/fC10H12N5O7P/h11H2/q-2	[1H26:C2]HResonance	singlet	1	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/p-2/t4-,6-,7-,10-/m1/s1; InChI=1/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/p-3/t4-,6-,7-,10-/m1/s1/fC10H12N5O10P2/h11H2/q-3; InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/p-4/t4-,6-,7-,10-/m1/s1	1
Ace-2_1	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1	InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1H3/fC2H3O2/q-1	[1H5,1H6,1H7:C1]HResonance	singlet	3	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1	1
Ala-3_1	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1H3,2H/f/h4H	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:1H10]J3HH	doublets	3	InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H	1
Ala-3_2	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1	InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i1H3,2H/f/h4H	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:1H10]J3HH	doublets	3	InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/f/h4H	2
Asp-3a_1	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	1
Asp-3a_2	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	2
Asp-3a_3	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	3
Asp-3a_4	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	4
Asp-3b_1	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	1
Asp-3b_2	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	2
Asp-3b_3	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	3
Asp-3b_4	InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/i1H2,2H/fC4H6NO4/h5H/q-1	1H10,1H11:C1]HResonance + [1H10:1H11]J2HH + [1H10,1H11:1H12]J3HH	dd	1	InChI=1/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1/fC4H6NO4/h5H/q-1	4
CXP-6_1	InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H12N3O8P/h10H2/q-2; InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H12N3O11P2/h10H2/q-3; InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H12N3O14P3/h10H2/q-4	[1H23:C2]HResonance + [1H23:1H22]J3HH; [1H27:C2]HResonance + [1H27:1H26]J3HH; [1H31:C2]HResonance + [1H31:1H30]J3HH	doublets	1	InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H12N3O8P/h10H2/q-2; InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H12N3O11P2/h10H2/q-3; InChI=1/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H12N3O14P3/h10H2/q-4	1
Creat-P_1	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)/i1H3	[1H14,1H15,1H16:C1]HResonance	singlet	3	InChI=1S/C4H10N3O5P/c1-7(2-3(8)9)4(5)6-13(10,11)12/h2H2,1H3,(H,8,9)(H4,5,6,10,11,12)	1
Creat_1	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)/i1H3	[1H10,1H11,1H12:C1]HResonance	singlet	3	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)	1
Cys-3-GSH_1	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	1
Cys-3-GSH_2	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	2
Cys-3-GSH_3	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	3
Cys-3-GSH_4	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	4
Cys-3-GSH_5	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	5
Cys-3-GSH_6	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	6
Cys-3-GSH_7	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H27,1H28:C4]HResonance + [1H27,1H28:1H30]J3HH	triplet	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	7
DSS_1	InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2	InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i1H3,2H3,3H3,4D2,5D2,6D2/fC6H15O3SSi/q-1	[1H12,1H13,1H14:C1+1H15,1H16,1H17:C2+1H18,1H19,1H20:C3]Hresonance	Singlet	9	InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1	1
For_1	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1	InChI=1/CH2O2/c2-1-3/h1H,(H,2,3)/p-1/i1H/fCHO2/q-1	[1H4:C1]Hresonance	singlet	1	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1	1
Fum_1	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+	InChI=1/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+/i1H,2H/fC4H2O4/q-2	[1H9:C1+1H10:C2]Hresonance	singlet	2	InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+	1
GSH+GSSG-3_1	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2,,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H21,1H22:C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH; [1H41,1H42:C1+1H43,1H44:C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH	multiplets	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	1
GSH+GSSG-3_2	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2,,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H21,1H22:C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH; [1H41,1H42:C1+1H43,1H44:C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH	multiplets	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	2
GSH+GSSG-3_3	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2,,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H21,1H22:C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH; [1H41,1H42:C1+1H43,1H44:C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH	multiplets	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	3
GSH+GSSG-3_4	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2,5H/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2,,9H,10H/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H21,1H22:C1]HResonance + [1H21,1H22:1H23,1H24]J3HH + [1H21,1H22:1H29]J3HH; [1H41,1H42:C1+1H43,1H44:C2]HResonance + [1H41,1H42:1H45,1H46]J3HH + [1H41,1H42:1H57]J3HH + [1H43,1H44:1H47,1H48]J3HH + [1H43,1H44:1H58]J3HH	multiplets	2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	4
GSH+GSSG-4_1	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	1
GSH+GSSG-4_2	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	2
GSH+GSSG-4_3	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	3
GSH+GSSG-4_4	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	4
GSH+GSSG-4_5	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	5
GSH+GSSG-4_6	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	6
GSH+GSSG-4_7	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	7
GSH+GSSG-4_8	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1; InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i1H2,2H2/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/i1H2,2H2,3H2,4H2/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	[1H23,1H24:C2]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH; [1H45,1H46:C3+1H47,1H48:C4]HResonance + [1H45:1H46]J2HH + [1H45,1H46:1H41,1H42]J3HH + [1H47:1H48]J2HH + [1H47,1H48:1H43,1H44]J3HH	multiplets	4	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1; InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/p-2/t9-,10-,11-,12-/m0/s1/fC20H30N6O12S2/h21-22,27-28,33-34H/q-2	8
GSH_1	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H30:C6]HResonance + [1H30:1H27,1H28]J3HH	triplet	1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	1
GSH_2	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H30:C6]HResonance + [1H30:1H27,1H28]J3HH	triplet	1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	2
GSH_3	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H30:C6]HResonance + [1H30:1H27,1H28]J3HH	triplet	1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	3
GSH_4	InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/i4H2,6H/fC10H16N3O6S/h11-13H/q-1	[1H30:C6]HResonance + [1H30:1H27,1H28]J3HH	triplet	1	InChI=1/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p-1/t5-,6-/m0/s1/fC10H16N3O6S/h11-13H/q-1	4
Gln+Glu-2_1	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	1
Gln+Glu-2_2	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	2
Gln+Glu-2_3	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	3
Gln+Glu-2_4	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	4
Gln+Glu-2_5	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	5
Gln+Glu-2_6	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	6
Gln+Glu-2_7	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	7
Gln+Glu-2_8	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1; InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,3H/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,3H/fC5H8NO4/h6H/q-1	[1H15:C3]HResonance + [1H15:1H11,1H12]J3HH; [1H15:C3]HResonance + [1H15:1H11,1H12]J3HH	triplet	3	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+; InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	8
Gln-4_1	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+	[1H13,1H14:C2]HResonance + [1H13,1H14:1H11,1H12]J3HH	ddd	2	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+	1
Gln-4_2	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+	[1H13,1H14:C2]HResonance + [1H13,1H14:1H11,1H12]J3HH	ddd	2	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+	2
Gln-4_3	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+	[1H13,1H14:C2]HResonance + [1H13,1H14:1H11,1H12]J3HH	ddd	2	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+	3
Gln-4_4	InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/i1H2,2H2/f/h6-8H/b7-4+	[1H13,1H14:C2]HResonance + [1H13,1H14:1H11,1H12]J3HH	ddd	2	InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h6-8H/b7-4+	4
Glu-3-a_1	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	1
Glu-3-a_2	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	2
Glu-3-a_3	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	3
Glu-3-a_4	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	4
Glu-3-a_5	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	5
Glu-3-a_6	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	6
Glu-3-b_1	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	1
Glu-3-b_10	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	10
Glu-3-b_2	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	2
Glu-3-b_3	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	3
Glu-3-b_4	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	4
Glu-3-b_5	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	5
Glu-3-b_6	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	6
Glu-3-b_7	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	7
Glu-3-b_8	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	8
Glu-3-b_9	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2,3H/fC5H8NO4/h6H/q-1	[1H11,1H12:C1]HResonance + [1H11:1H12]J2HH + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	9
Glu-4_1	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	1
Glu-4_2	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	2
Glu-4_3	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	3
Glu-4_4	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	4
Glu-4_5	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	5
Glu-4_6	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	6
Glu-4_7	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	7
Glu-4_8	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	8
Glu-4_9	InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/i1H2,2H2/fC5H8NO4/h6H/q-1	[1H13,1H14:C2]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H11,1H12]J3HH	multiplets	2	InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1/fC5H8NO4/h6H/q-1	9
Gly_1	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/i1H2/f/h3H	[1H6,1H7:C1]HResonance	singlet	2	InChI=1/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)/f/h3H	1
Glyco 13C-B_1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H	[1H72:C23]HResonance + [1H72:13C23]J1CH + [1H72:1H66]J3HH	multiplets	0.5	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	1
Glyco 13C-B_2	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H	[1H72:C23]HResonance + [1H72:13C23]J1CH + [1H72:1H66]J3HH	multiplets	0.5	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	2
Glyco 13C-B_3	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H	[1H72:C23]HResonance + [1H72:13C23]J1CH + [1H72:1H66]J3HH	multiplets	0.5	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	3
Glyco 13C-B_4	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23+1H	[1H72:C23]HResonance + [1H72:13C23]J1CH + [1H72:1H66]J3HH	multiplets	0.5	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	4
Glycogen_1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	1
Glycogen_2	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	2
Glycogen_3	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	3
Glycogen_4	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	4
Glycogen_5	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	5
Glycogen_6	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1/i17H,23H	[1H72:C23]HResonance + [1H72:1H66]J3HH	multiplets	1	InChI=1S/C24H42O21/c25-1-5-9(28)11(30)16(35)22(41-5)39-4-8-20(45-23-17(36)12(31)10(29)6(2-26)42-23)14(33)18(37)24(43-8)44-19-7(3-27)40-21(38)15(34)13(19)32/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,17-,18-,19-,20-,21+,22+,23-,24-/m1/s1	6
Ile_1	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i2H3,4H/f/h7H	[1H13,1H14,1H15:C2]HResonance + [1H13,1H14,1H15:1H18]J3HH	doublets	3	InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h7H	1
Ile_2	InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1	InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i2H3,4H/f/h7H	[1H13,1H14,1H15:C2]HResonance + [1H13,1H14,1H15:1H18]J3HH	doublets	3	InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/f/h7H	2
Itaconate-3_1	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2	InChI=1/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2/i2H2/fC5H4O4/q-2	[1H12,1H13:C2]HResonance	singlet	2	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h1-2H2,(H,6,7)(H,8,9)/p-2	1
Lac-2 13C-B_1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	1
Lac-2 13C-B_2	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	2
Lac-2 13C-B_3	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	3
Lac-2 13C-B_4	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	4
Lac-2 13C-B_5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	5
Lac-2 13C-B_6	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2+1H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:13C2]J1CH + [1H10:1H7,1H8,1H9]J3HH	multiplets	0.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	6
Lac-2_1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:1H7,1H8,1H9]J3HH	quatet	1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	1
Lac-2_2	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:1H7,1H8,1H9]J3HH	quatet	1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	2
Lac-2_3	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:1H7,1H8,1H9]J3HH	quatet	1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	3
Lac-2_4	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H10:C2]HResonance + [1H10:1H7,1H8,1H9]J3HH	quatet	1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	4
Lac-3_1	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:1H10]J3HH	doublets	3	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	1
Lac-3_2	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	InChI=1/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1/t2-/m0/s1/i1H3,2H/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:1H10]J3HH	doublets	3	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	2
Me-His A_1	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1	InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/i4H/f/h8H	[1H19:C4]HResonance	singlet	1	InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h8H	1
Me-His B_1	InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1	InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/i3H/f/h8H	[1H18:C3]HResonance	singlet	1	InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h8H	1
Met-CH3_1	InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i1H3/f/h6H	[1H10,1H11,1H12:C1]HResonance	singlet	3	InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h6H	1
NAD+-A1' 13C-A_1	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H62:C21]HResonance + [1H62:13C21]J1CH + [1H62:1H60]J3HH	multiplets	0.5	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	1
NAD+-A1'_1	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H62:C21]HResonance + [1H62:1H60]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	1
NAD+-A1'_2	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i16H,21H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H62:C21]HResonance + [1H62:1H60]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	2
NAD+-N1'_1	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H61:C20]HResonance + [1H61:1H59]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	1
NAD+-N1'_2	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i15H,20H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H61:C20]HResonance + [1H61:1H59]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	2
NAD-N2_1	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i4H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H48:C4]HResonance	singlet	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	1
NAD-N6_1	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i1H,3H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H47:C3]HResonance + [1H47:1H45]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	1
NAD-N6_2	InChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i1H,3H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H47:C3]HResonance + [1H47:1H45]J3HH	doublets	1	InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1	2
NADP-N2_1	InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1	InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/i4H/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1	[1H52:C4]HResonance	singlet	1	InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1	1
P-Cho A_1	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i1H3,2H3,3H3/fC5H13NO4P/q-1	[1H12,1H13,1H14:C1+1H15,1H16,1H17:C2+1H18,1H19,1H20:C3]Hresonance	singlet	9	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	1
P-Cho B_1	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	1
P-Cho B_2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	2
P-Cho B_3	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	3
P-Cho B_4	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	4
P-Cho B_5	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	5
P-Cho B_6	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	6
P-Cho B_7	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	7
P-Cho B_8	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	8
P-Cho B_9	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1/i4H2,5H2/fC5H13NO4P/q-1	[1H23,1H24:C5]HResonance + [1H23:1H24]J2HH + [1H23,1H24:1H21,1H22]J3HH	multiplets	2	InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1	9
Phe-2,6_1	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i2H,3H,4H,5H/f/h10H	[1H16:C4+1H17:C5]HResonance + [1H16:1H14]J3HH + [1H17:1H15]J3HH	doublets	2	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h10H	1
Phe-2,6_2	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i2H,3H,4H,5H/f/h10H	[1H16:C4+1H17:C5]HResonance + [1H16:1H14]J3HH + [1H17:1H15]J3HH	doublets	2	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h10H	2
Phe-3,5_1	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1H,2H,3H,4H,5H/f/h10H	[1H14:C2+1H15:C3]HResonance + [1H14:1H13]J3HH + [1H14:1H16]J3HH + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	2	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h10H	1
Phe-3,5_2	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1H,2H,3H,4H,5H/f/h10H	[1H14:C2+1H15:C3]HResonance + [1H14:1H13]J3HH + [1H14:1H16]J3HH + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	2	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h10H	2
Phe-3,5_3	InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/i1H,2H,3H,4H,5H/f/h10H	[1H14:C2+1H15:C3]HResonance + [1H14:1H13]J3HH + [1H14:1H16]J3HH + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	2	InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h10H	3
Pro-4A_1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1H2,3H2/f/h6H	[1H13,1H14:C3]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H9,1H10]J3HH	multiplets	1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	1
Pro-4A_2	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1H2,3H2/f/h6H	[1H13,1H14:C3]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H9,1H10]J3HH	multiplets	1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	2
Pro-4A_3	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1H2,3H2/f/h6H	[1H13,1H14:C3]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H9,1H10]J3HH	multiplets	1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	3
Pro-4A_4	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1H2,3H2/f/h6H	[1H13,1H14:C3]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H9,1H10]J3HH	multiplets	1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	4
Pro-4A_5	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1H2,3H2/f/h6H	[1H13,1H14:C3]HResonance + [1H13:1H14]J2HH + [1H13,1H14:1H9,1H10]J3HH	multiplets	1	InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h6H	5
Ser-3_1	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i1H2,2H/f/h4H	[1H10:C2]HResonance + [1H10:1H8,1H9]J3HH	dd	1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H	1
Ser-3_2	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i1H2,2H/f/h4H	[1H10:C2]HResonance + [1H10:1H8,1H9]J3HH	dd	1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H	2
Ser-3_3	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i1H2,2H/f/h4H	[1H10:C2]HResonance + [1H10:1H8,1H9]J3HH	dd	1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H	3
Ser-3_4	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/i1H2,2H/f/h4H	[1H10:C2]HResonance + [1H10:1H8,1H9]J3HH	dd	1	InChI=1/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1/f/h4H	4
Succinate-2,3_1	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2	InChI=1/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2/i1H2,2H2/fC4H4O4/q-2	[1H9,1H10:C1+1H11,1H12:C2]Hresonance	singlet	4	InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)/p-2	1
Tau-1 (SCH2)_1	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H10,1H11:C2]HResonance + [1H10,1H11:1H8,1H9]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	1
Tau-1 (SCH2)_2	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H10,1H11:C2]HResonance + [1H10,1H11:1H8,1H9]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	2
Tau-1 (SCH2)_3	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H10,1H11:C2]HResonance + [1H10,1H11:1H8,1H9]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	3
Tau-2 (NCH2)_1	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H8,1H9:C1]HResonance + [1H8,1H9:1H10,1H11]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	1
Tau-2 (NCH2)_2	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H8,1H9:C1]HResonance + [1H8,1H9:1H10,1H11]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	2
Tau-2 (NCH2)_3	InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/i1H2,2H2/f/h3H	[1H8,1H9:C1]HResonance + [1H8,1H9:1H10,1H11]J3HH	triplet	2	InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h3H	3
Tris_1	InChI=1S/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/i4D2,5D2,6D2	InChI=1/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2/p+1/i1H2,2H2,3H2/fC4H12NO3/h5H/q+1	[1H9,1H10:C1+1H11,1H12:C2+1H13,1H14:C3]Hresonance	singlet	6	InChI=1/C6H16O3SSi/c1-11(2,3)6-4-5-10(7,8)9/h4-6H2,1-3H3,(H,7,8,9)/p-1/i4D2,5D2,6D2/fC6H15O3SSi/q-1	1
Trp-4_1	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1H,3H/f/h12H	[1H18:C3]HResonance + [1H18:1H16]J3HH	doublets	1	InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h12H	1
Trp-4_2	InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1	InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1H,3H/f/h12H	[1H18:C3]HResonance + [1H18:1H16]J3HH	doublets	1	InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h12H	2
Tyr-2,6_1	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1H,2H,3H,4H/f/h10H	[1H14:C1+1H15:C2]HResonance + [1H14:1H16]J3HH + [1H15:1H17]J3HH	doublets	2	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h10H	1
Tyr-2,6_2	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1H,2H,3H,4H/f/h10H	[1H14:C1+1H15:C2]HResonance + [1H14:1H16]J3HH + [1H15:1H17]J3HH	doublets	2	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h10H	2
Tyr-3,5_1	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1H,2H,3H,4H/f/h10H	[1H16:C3+1H17:C4]HResonance + [1H16:1H14]J3HH + [1H17:1H15]J3HH	doublets	2	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h10H	1
Tyr-3,5_2	InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i1H,2H,3H,4H/f/h10H	[1H16:C3+1H17:C4]HResonance + [1H16:1H14]J3HH + [1H17:1H15]J3HH	doublets	2	InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h10H	2
UDP-GlcNAc-G1_1	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/i10H,16H/fC17H25N3O17P2/h18-19H/q-2	[1H57:C16]HResonance + [1H57:1H51]J3HH	dd	1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/fC17H25N3O17P2/h18-19H/q-2	1
UDP-GlcNAc-G1_2	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/i10H,16H/fC17H25N3O17P2/h18-19H/q-2	[1H57:C16]HResonance + [1H57:1H51]J3HH	dd	1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/fC17H25N3O17P2/h18-19H/q-2	2
UDP-GlcNAc-G1_3	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/i10H,16H/fC17H25N3O17P2/h18-19H/q-2	[1H57:C16]HResonance + [1H57:1H51]J3HH	dd	1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/fC17H25N3O17P2/h18-19H/q-2	3
UDP-GlcNAc-G1_4	InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/i10H,16H/fC17H25N3O17P2/h18-19H/q-2	[1H57:C16]HResonance + [1H57:1H51]J3HH	dd	1	InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/p-2/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1/fC17H25N3O17P2/h18-19H/q-2	4
UXP-1'_1	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O15P3/h10H/q-4	[1H29:C8]HResonance + [1H29:1H28]J3HH; [1H33:C8]HResonance + [1H33:1H32]J3HH; [1H37:C8]HResonance + [1H37:1H36]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	1
UXP-1'_2	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O15P3/h10H/q-4	[1H29:C8]HResonance + [1H29:1H28]J3HH; [1H33:C8]HResonance + [1H33:1H32]J3HH; [1H37:C8]HResonance + [1H37:1H36]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	2
UXP-1'_3	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i7H,8H/fC9H11N2O15P3/h10H/q-4	[1H29:C8]HResonance + [1H29:1H28]J3HH; [1H33:C8]HResonance + [1H33:1H32]J3HH; [1H37:C8]HResonance + [1H37:1H36]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	3
UXP-5_1	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O15P3/h10H/q-4	[1H22:C1]HResonance + [1H22:1H23]J3HH; [1H26:C1]HResonance + [1H26:1H27]J3HH; [1H30:C1]HResonance + [1H30:1H31]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	1
UXP-5_2	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O15P3/h10H/q-4	[1H22:C1]HResonance + [1H22:1H23]J3HH; [1H26:C1]HResonance + [1H26:1H27]J3HH; [1H30:C1]HResonance + [1H30:1H31]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	2
UXP-6 13C-A_1	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O15P3/h10H/q-4	[1H23:C2]HResonance + [1H23:13C2]J1CH + [1H23:1H22]J3HH; [1H27:13C2]HResonance + [1H27:13C2]J1CH + [1H27:1H26]J3HH; [1H31:13C2]HResonance + [1H31:13C2]J1CH + [1H31:1H30]J3HH	multiplets	0.5	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	1
UXP-6 13C-A_2	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2+1H/fC9H11N2O15P3/h10H/q-4	[1H23:C2]HResonance + [1H23:13C2]J1CH + [1H23:1H22]J3HH; [1H27:13C2]HResonance + [1H27:13C2]J1CH + [1H27:1H26]J3HH; [1H31:13C2]HResonance + [1H31:13C2]J1CH + [1H31:1H30]J3HH	multiplets	0.5	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	2
UXP-6_1	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O15P3/h10H/q-4	[1H23:C2]HResonance + [1H23:1H22]J3HH; [1H27:C2]HResonance + [1H27:1H26]J3HH; [1H31:C2]HResonance + [1H31:1H30]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	1
UXP-6_2	InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1; InChI=1S/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/i1H,2H/fC9H11N2O15P3/h10H/q-4	[1H23:C2]HResonance + [1H23:1H22]J3HH; [1H27:C2]HResonance + [1H27:1H26]J3HH; [1H31:C2]HResonance + [1H31:1H30]J3HH	doublets	1	InChI=1/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/p-2/t4-,6-,7-,8-/m1/s1/fC9H11N2O9P/h10H/q-2; InChI=1/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/p-3/t4-,6-,7-,8-/m1/s1/fC9H11N2O12P2/h10H/q-3; InChI=1/C9H15N2O15P3/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18)/p-4/t4-,6-,7-,8-/m1/s1/fC9H11N2O15P3/h10H/q-4	2
Val-B_1	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3-,4-/f/h6H/i/tM	[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:1H15]J3HH	doublets	3	InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h6H	1
Val-B_2	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1	InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3-,4-/f/h6H/i/tM	[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:1H15]J3HH	doublets	3	InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h6H	2
aGlc_1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6H	[1H19:C6]HResonance + [1H19:1H18]J3HH	doublets	0.35	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	1
aGlc_2	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1/i5H,6H	[1H19:C6]HResonance + [1H19:1H18]J3HH	doublets	0.35	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1	2
bGlc 13C-B_1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H	[1H19:C6]HResonance + [1H19:13C6]J1CH + [1H19:1H18]J3HH	doublets	0.325	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	1
bGlc 13C-B_2	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H	[1H19:C6]HResonance + [1H19:13C6]J1CH + [1H19:1H18]J3HH	doublets	0.325	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	2
bGlc 13C-B_3	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H	[1H19:C6]HResonance + [1H19:13C6]J1CH + [1H19:1H18]J3HH	doublets	0.325	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	3
bGlc 13C-B_4	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H	[1H19:C6]HResonance + [1H19:13C6]J1CH + [1H19:1H18]J3HH	doublets	0.325	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	4
bGlc 13C-B_5	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6+1H	[1H19:C6]HResonance + [1H19:13C6]J1CH + [1H19:1H18]J3HH	doublets	0.325	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	5
bGlc_1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6H	[1H19:C6]HResonance + [1H19:1H18]J3HH	doublets	0.65	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	1
bGlc_2	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1/i5H,6H	[1H19:C6]HResonance + [1H19:1H18]J3HH	doublets	0.65	InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1	2
bOH-butyrate_1	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1	InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/i1H3,3H/fC4H7O3/q-1	[1H8,1H9,1H10:C1]HResonance + [1H8,1H9,1H10:1H13]J3HH	doublets	3	InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H7O3/q-1	1
bOH-butyrate_2	InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1	InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/i1H3,3H/fC4H7O3/q-1	[1H8,1H9,1H10:C1]HResonance + [1H8,1H9,1H10:1H13]J3HH	doublets	3	InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/p-1/t3-/m0/s1/fC4H7O3/q-1	2
m-Ins-1,3_1	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H,5H,6H/m0/s1	[1H13:C1+1H17:C5]HResonance + [1H13:1H14]J3HH + [1H13:1H15]J3HH + [1H17:1H15]J3HH + [1H17:1H18]J3HH	dd	2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	1
m-Ins-1,3_2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H,5H,6H/m0/s1	[1H13:C1+1H17:C5]HResonance + [1H13:1H14]J3HH + [1H13:1H15]J3HH + [1H17:1H15]J3HH + [1H17:1H18]J3HH	dd	2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	2
m-Ins-1,3_3	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H,5H,6H/m0/s1	[1H13:C1+1H17:C5]HResonance + [1H13:1H14]J3HH + [1H13:1H15]J3HH + [1H17:1H15]J3HH + [1H17:1H18]J3HH	dd	2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	3
m-Ins-1,3_4	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H,5H,6H/m0/s1	[1H13:C1+1H17:C5]HResonance + [1H13:1H14]J3HH + [1H13:1H15]J3HH + [1H17:1H15]J3HH + [1H17:1H18]J3HH	dd	2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	4
m-Ins-2?_1	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H/t1-,2+,3-,4-,5+,6+	[1H15:C3]HResonance + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	1	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	1
m-Ins-2?_2	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H/t1-,2+,3-,4-,5+,6+	[1H15:C3]HResonance + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	1	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	2
m-Ins-2?_3	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-/i1H,2H,3H/t1-,2+,3-,4-,5+,6+	[1H15:C3]HResonance + [1H15:1H13]J3HH + [1H15:1H17]J3HH	triplet	1	InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-	3
METABOLITES_END
#EXTENDED_METABOLITE_DATA
EXTENDED_METABOLITE_START
metabolite_name	assignment_lower_bound	assignment_upper_bound	chemical_shift	peak_height	peak_width	sample.id
AXP-2_1	8.24	8.27	8.254805807771449	4.236065654024471	12.66263568513478	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.254454274878286	2.895787624287074	20.39441637419609	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.254888191487458	2.252581184448696	20.91168639153352	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.254522103908586	2.586472735102536	20.46884114862795	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.254523808604885	4.232609013734027	12.66534283377986	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.253879168947348	2.919720908465154	20.54243865493668	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.25390087355128	2.832372816488379	20.84185112868332	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.254690653790732	3.248468048553343	19.95107903768393	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.907518989261325	12.4531135197846	1.846186568250444	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.90769979118538	10.13695147659373	1.58695454555869	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.907584996026477	10.46824116318521	1.694402338862304	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.908227180037087	12.22425360941154	1.690770122753104	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.907321188636466	17.36813819367283	1.748218716180111	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.907453950106863	14.15431970762655	1.790247107895721	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.907604558207692	9.06070880763875	1.730765872667789	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.908222840602302	18.55724295992621	1.661699857670763	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461662350503409	22.00553700193801	2.153768425258998	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461964136656489	13.64867941131199	2.205543967999705	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461932972936869	10.57279766170082	2.319567404067579	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462426281350451	11.99555010470614	2.447220051545873	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.46142669011773	22.28155157316345	2.086561237903954	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461599127477738	13.02701445967907	2.769753570261758	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461964082549137	13.08684612176342	2.526545688420651	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462567066141309	15.44840318738419	2.448103170078131	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473803567581904	22.47647023023561	2.052285440865015	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473996626464808	13.84125947122531	2.644378096552711	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473932538907387	10.54258150915631	2.681011695751823	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.47443609238432	12.124526957659	2.61809693925446	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473540545071236	22.4043370994639	2.022137889801209	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473717341659021	12.86910477550466	2.640970989199085	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473961662638877	12.75872168677195	2.762450623021171	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474561852138347	15.65562558837796	2.659048398627142	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.645982552831765	6.751194615221358	3.023923962497785	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.646605158875682	4.860904023224217	2.990054857109421	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.646702435851837	3.932529242741464	3.221083765877776	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.646889207509535	4.540742571300599	3.040230575275607	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.645503307239414	6.701507097872242	2.945131686835464	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.64601191168984	4.949522277163237	3.317947779208008	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.646776373685425	4.262904576588801	3.049038977510385	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Asp-3a_1	2.635	2.695	2.647315667567852	5.02703957677639	2.844319192326455	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.659614073906984	0.9574539556165381	1.834606346579996	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.675402086218165	3.247539928864124	5.140168261246695	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.675564551735599	2.518717373474637	5.015826260349259	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.675884235850005	3.35152648797194	5.357057208690422	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.658875619989946	0.7161342828402705	1.690798843599931	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.6747753029124	3.692139945314746	5.992618710524069	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.676329478448565	3.273741427361274	5.829157150176364	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Asp-3a_2	2.635	2.695	2.67696997001722	3.63835869041124	4.653246181550439	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Asp-3a_3	2.635	2.695	2.674776080144704	6.326398796261346	3.997582663245271	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_3	2.635	2.695	2.674096825451004	6.671669584466704	3.805495678109223	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3a_4	2.635	2.695	2.688832966051153	1.670237999857376	2.189117474754607	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3a_4	2.635	2.695	2.688071906671799	1.614694588972637	2.114371829895812	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.783748804992249	3.467615394142295	2.393052730070553	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.784423877798233	2.629331820065822	5.274488795902123	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.785092636930981	1.76080475713087	7.46118815671636	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.784466507249176	2.938576882625568	4.930907444272777	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.783896938562989	5.362639561521379	2.781686829475335	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.783721826537347	3.505192585999251	4.696952716106657	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.783520157819001	3.176276418045847	5.104100895157513	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Asp-3b_1	2.77	2.85	2.784044892515723	3.897343537309767	4.636114215858306	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.793232876839709	2.029246548387571	2.496732108830526	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.813036733395239	1.467858221962925	3.745820120797316	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.81398329586985	0.9272867793476371	5.464561888954073	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.8135958627438	1.851137718215419	3.962243294349499	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.793169342537758	1.664080018223136	2.3139622685968	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.813021798788301	2.284092236323667	3.957838484459288	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.812891129034495	1.911750808025924	4.353733242344067	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Asp-3b_2	2.77	2.85	2.813378437076457	2.517795086912483	3.643595399388378	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Asp-3b_3	2.77	2.85	2.813472442821293	2.933256489122237	3.026882381153706	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_3	2.77	2.85	2.81297916480097	3.619527452284771	2.683034976085664	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Asp-3b_4	2.77	2.85	2.822422673576075	1.258812813448641	2.171960187974604	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Asp-3b_4	2.77	2.85	2.822402089604774	0.9295930174017104	2.108243547641893	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.148255583309487	2.633357703148575	3.70718407467423	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.147968709736459	1.378411565410155	3.21150683090045	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.147876129222286	1.151939656396516	3.309909531512111	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.148643316190256	1.261226902961019	3.3012153306349	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.147999881409607	2.802984431052627	3.480798390929025	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.147661145908648	1.317101500056053	3.538884981310842	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.147845527926128	1.296904055122737	3.88334718015096	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.14816978118012	1.347354322335833	3.449245356576698	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.030774524123387	8.575231061180414	2.189214505338593	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031005364914522	11.23570359167321	1.91458887119046	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.03091099515595	8.256022703450656	2.007689460361618	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031563637385283	11.35411603794249	1.971793192227369	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.030626462526656	9.742908632436771	1.994729059797647	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.030718871351711	12.27514539717882	2.090663598133249	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.03092514531264	11.08384743055634	2.051704372887039	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031546887596631	13.46543195729326	2.00202205955955	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024245807072436	9.202003389498008	2.023189777832403	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024480033549226	9.284553480036141	1.973501741877892	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024422922488757	7.387150607027738	2.0041091086796	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Creat_1	3.01	3.02	3.025081354399406	6.768310899121609	2.017715634113024	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024091277555155	8.522026195979677	2.027438121704431	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024283129610131	6.039438146305558	2.043932881299479	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024422922488757	6.243018160631201	2.145268443186247	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Creat_1	3.01	3.02	3.025004183971201	8.207503163451971	2.074164852542648	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.920887496556304	8.457850500150256	2.440309239842632	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.921625437818764	9.987367472919212	2.135043233148717	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.921788663994106	8.542530092335323	2.153662679978984	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.921338298785445	9.833142745091534	2.372021641107444	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.920044949752952	9.516312285731022	2.378348768008353	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.921215880467534	8.670953249181252	2.325709128279398	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.92198063202315	8.03993422941605	2.295755008507845	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_1	2.92	2.97	2.922365086451393	8.946747961187354	2.337513104917734	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.932747451496668	8.5355783905173	2.647301819322634	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.929582489810167	1.192646645107278	1.770897302268104	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.933712161675513	8.855481469258212	2.336498419760959	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.933255191583558	9.959717205303306	2.635154163390112	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.931917390394313	9.628107584644441	2.659359823528629	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.929217044084038	1.511010747704489	1.790443371587065	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.929502657557119	1.372832412721055	1.822294800974354	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_2	2.92	2.97	2.930038105338641	2.732547888252264	2.130914950817344	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.941180200657485	7.538627656062176	2.538003424653595	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.933568674896653	9.995125115451104	2.346679448712043	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.94160337148684	7.980096592809057	2.306242770555909	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.941767752838073	9.047152189802565	2.48000380112853	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.940759132512052	8.448380193273017	2.517605626840637	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.933107920359029	8.62176293764823	2.495901387670948	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.933919340351007	7.994130935646612	2.510391781136116	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_3	2.92	2.97	2.934243385370317	8.7374712026724	2.521457901000219	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.9494958994295	9.296516363197798	2.822588285365201	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.94155963508865	9.685151971099273	2.301050594132273	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.949973763071501	9.307302205832393	2.487729158067809	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.945978799318705	1.223766172548812	1.830784672938204	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.949108806028973	9.759034916182681	2.50906615391207	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.941184393980656	8.278606319708805	2.449159603546698	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.94166725018923	7.500294527189348	2.34420820394308	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_4	2.92	2.97	2.942122324825561	8.437399679425745	2.515629586967113	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_5	2.92	2.97	2.945539625872153	1.169969363741763	1.658263549585335	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_5	2.92	2.97	2.950149771703953	10.33525860973504	2.504986191206913	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Cys-3-GSH_5	2.92	2.97	2.945069127565455	1.314904491422563	1.91747582138799	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_5	2.92	2.97	2.945297749869062	1.969802315314235	2.363818995871289	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_5	2.92	2.97	2.945960233883382	2.870642557931233	2.283250042773061	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_6	2.92	2.97	2.949925928519665	10.59219214502228	2.348047026773112	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Cys-3-GSH_6	2.92	2.97	2.94962891983853	9.907322054186219	2.680345505021073	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Cys-3-GSH_6	2.92	2.97	2.950129921384142	9.174991279685772	2.6202614363265	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Cys-3-GSH_6	2.92	2.97	2.950542162853546	10.05777571173456	2.674291457199029	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Cys-3-GSH_7	2.92	2.97	2.95375255422341	2.712266685937819	2.064412985006975	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0002638648947938745	577.8361915487254	1.692433248308384	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0001875071326769373	630.8707421676829	1.656435465234362	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0002854501300720072	602.140416459937	1.621004324245294	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
DSS_1	-0.02	0.02	0.0004555566770079031	617.4563023338358	1.632993809598193	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0003752216650137008	590.0111207656876	1.752391300340388	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0003447869720594883	561.0496347052961	1.852711904401935	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0003399366806804372	567.9199598950729	1.799240676037658	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
DSS_1	-0.02	0.02	0.0002482494508506923	594.7630137687742	1.710247813577148	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
For_1	8.44	8.45	8.443457199671105	10.19144197514573	2.109565576954265	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443604230172568	8.182288092788644	1.969792569211154	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443460060026284	7.601780295768348	2.015832769553334	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
For_1	8.44	8.45	8.444141225648089	7.941259911400427	1.97000987995585	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
For_1	8.44	8.45	8.443238530972353	8.694007310427914	2.012750870166764	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443327442424698	8.007134259335833	2.04884264807405	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443496214551406	7.474408954970899	2.130147756256032	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
For_1	8.44	8.45	8.444110684431047	7.481116135042432	2.048803773130704	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Fum_1	6.495	6.525	6.508889117766955	4.102204820013879	1.761400845530223	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.509070374853994	2.511950910816024	1.575406194814469	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.508948552562424	2.044893340005463	1.584784601344299	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Fum_1	6.495	6.525	6.50961873001752	2.277248557149929	1.692305992628143	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Fum_1	6.495	6.525	6.508690620151665	4.043839663514341	1.710876239586844	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.508814823767308	2.199312758559192	1.73885393647462	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.508974851297119	2.297615675529894	1.730765872667789	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Fum_1	6.495	6.525	6.509593289585695	2.278369485570841	1.752950317150507	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.148474920002554	15.90106493029806	3.291046315855843	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.1369	2.08494	2.825826	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.13671	1.743099	2.953639	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.13671	1.743099	2.953639	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.14141	2.580453	1.767828	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.13702	2.433613	3.039807	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.13688	2.355965	2.958946	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.13767	2.986894	2.973149	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.159672725251522	17.22723997976306	3.991701908386278	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14849	6.559067	4.542982	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14879	6.09903	4.402211	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14879	6.09903	4.402211	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14807	16.155093	3.452943	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14796	6.2799	5.063961	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14844	6.283905	5.383523	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.14869	6.719847	5.404107	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.171977617660966	6.991682681432538	3.33490634544315	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16016	6.572075	4.302272	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16064	5.728092	4.260224	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16064	5.728092	4.260224	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.15923	18.030491	3.7987	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.1597	6.262991	4.707369	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16021	5.928501	4.538005	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16049	6.675416	4.719164	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.171977617660966	6.991682681432538	3.33490634544315	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17224	1.88972	3.716185	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17257	1.483245	3.529852	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17257	1.483245	3.529852	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17153	7.210792	3.225786	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17158	1.455679	3.219358	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17206	1.323818	3.343201	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17242	1.493334	3.133353	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529050873246761	7.040024020752851	2.758314063626573	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529401254984708	3.986145470830217	2.916134990983751	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529314049777825	3.59724641542923	3.055831161707583	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529844352061834	3.840040187165713	3.07158210462705	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.528817313658361	7.817735319594319	2.93969205357908	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529273787498288	4.228177900156252	3.309171105452966	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.529284922743833	4.121734846352667	3.696729608900526	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.52986647262855	5.641064787046776	3.640918342744993	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534445697660292	1.836406162109437	1.681377139895979	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534690633703986	2.851163341141884	1.763472842617466	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534657907971351	2.357395849999768	1.835670884317231	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.5352072234901	2.713454061581437	1.863732909141905	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534345359107803	2.711368225461468	1.848116750966988	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534385702352563	3.464834687121907	2.260510117417006	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.534782906722516	2.80231856176505	2.084622878240819	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.535269899902293	4.403347175534329	2.23069418240252	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.540815952739947	14.41229084649962	4.293580995550285	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.540977839595528	12.62037097824482	8.72969048524252	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.540807232352067	10.05534347929439	7.970692036983798	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.541275833240429	11.15607284879563	8.316196906819918	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.538462441324742	7.203850533950372	2.876952315453201	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.540815098437035	11.05369091526824	7.385385880430342	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.540788194930465	11.47506412204497	7.864045826874697	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.541157606979301	12.27651454959528	6.285847503557173	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.545733162690216	4.757955294491651	1.796803721427264	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.54615160559184	6.483041815104172	2.125572049740462	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.546123076098151	5.360113442293057	2.230115027191202	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.546623992486087	5.806586312043203	2.091846693082224	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.541317332567329	11.25852910965011	2.880566758537991	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.545781128877024	6.300251660097677	2.349193647298959	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.546171679951252	6.466512766621602	2.321926275237161	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.546723394318473	8.860805174442786	2.276511698436046	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.551929257527501	12.32913795449289	2.884362340393811	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.552113068565038	4.999452602833035	2.446935511128847	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.55213926654508	4.56333936253341	2.624414255543231	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.552456331311989	4.584936484162353	2.46964609789194	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.545478990188001	5.46929216886048	1.898083413236569	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.551797159928813	4.534342214907594	2.553635578894647	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.552316319352534	5.215789596913186	2.963482464405526	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.552914228952724	8.108904038080755	3.603147727540295	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.556123102561166	6.124368090355938	3.304637257802866	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.55651913044521	8.172427663678919	4.782204364631131	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.556679587077145	6.419787348351083	4.680266143515853	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.557093493642849	7.267095662719117	4.997519611641616	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.551589384404876	13.63751116299844	3.128686742955709	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.556357590930776	8.178174639420503	4.969666493745697	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.556866393840863	7.319947136265765	4.402239114293559	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.557792606079152	7.70490487863435	3.085156413528706	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.564550506073876	5.712949185063267	2.599245955909716	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.565039681939057	3.09943737216533	2.713834348314793	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.564945152242554	2.40750118050906	2.536763039563176	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.565387481352791	2.665084679787658	2.654296053664953	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.555962332155825	5.374217297600056	3.161831113934149	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.564640302412086	2.656806377276039	2.703623564555698	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.565051130799712	2.798287476359041	2.996544067714993	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.565483041667539	3.723048032889175	3.359141110402404	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.564187342403446	6.107698688537217	2.488180090595196	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.537854716358583	6.056899586361961	2.95194319831869	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.539039403151371	4.648120477912438	3.594780610144421	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.539345960546977	3.795931654533481	4.040453297774362	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH_1	4.545	4.595	4.537780420020997	4.101961277003769	4.634808695626282	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH_1	4.545	4.595	4.536436635756994	6.790418515740472	3.118770580522635	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.538556132363311	3.811065418388335	5.30007384863783	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.539917413411332	3.830759769415622	4.224880672714202	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH_1	4.545	4.595	4.539966344942843	4.322061670053368	4.449418842469756	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH_2	4.545	4.595	4.54632501932045	5.596539245770536	2.498190087063815	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.549350606499815	8.506697526418614	6.082918396457444	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.549746581521864	7.060207551865549	6.200861997747192	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH_2	4.545	4.595	4.547784033268602	7.619994308329474	6.822841779893093	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH_2	4.545	4.595	4.545033118107841	6.260403738722474	2.509145229009712	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.548543766532313	7.388782378885216	6.830652720672748	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.550098888248734	7.191053693347441	6.107928434746733	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH_2	4.545	4.595	4.550276596370566	7.160630520053565	5.618911846401926	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH_3	4.545	4.595	4.54978766754296	6.039978726116177	3.069565852618712	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.55982711503381	4.186602163490913	3.221257762529592	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.560145576480983	3.370129287405835	2.973087925078661	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
GSH_3	4.545	4.595	4.558685711051487	3.452078273571322	3.032405839232072	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
GSH_3	4.545	4.595	4.548547845364141	5.725297880276588	2.718521618097467	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.559496266228848	3.416499188831361	3.381647761865025	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.56061356106712	3.543096014137948	3.462475634287806	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
GSH_3	4.545	4.595	4.560691595501876	3.89646187974348	3.412267365362728	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
GSH_4	4.545	4.595	4.558373657252165	5.469240040533284	2.90666499451272	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
GSH_4	4.545	4.595	4.556890836594727	5.637508900889596	2.727831439772237	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73501	22.355439	2.408409	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73554	5.997892	2.230908	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73574	6.977212	2.613347	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.7356	5.317857	2.938881	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73442	21.208402	2.440183	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73504	2.823749	2.932095	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73592	5.260876	2.700274	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73639	3.771683	2.347381	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74282	19.870346	1.945706	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74322	6.843374	1.943136	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74339	5.78886	1.910962	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74348	4.457822	1.982443	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74232	21.430986	2.081636	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74292	2.013627	2.032616	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74351	3.68308	2.070548	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74393	1.375436	1.184654	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.7468	29.036717	2.381931	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74725	9.097911	2.608263	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74744	8.001362	2.529529	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74745	5.710925	2.574168	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.7462	27.174589	2.366642	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74675	3.148923	2.545516	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74757	5.937186	2.699862	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.74825	6.448668	4.471349	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75509	29.818234	2.864392	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75506	9.644101	2.258519	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75529	8.152157	2.271948	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75505	6.716511	2.448579	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75454	36.701467	3.044276	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75424	4.872286	2.674225	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75528	5.28501	2.183377	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.75567	5.303178	2.241627	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.75959	12.035361	5.875964	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76072	13.846207	3.128589	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76055	9.965903	3.053607	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76135	13.775569	3.188948	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76048	9.538376	2.183003	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76047	16.372898	3.274384	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76051	15.366706	3.641209	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76114	19.761514	3.286385	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76707	27.232506	2.657165	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76731	25.551037	2.398047	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76712	23.943122	2.343263	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76893	49.880308	3.998434	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76683	28.862999	3.174313	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76817	53.033398	4.607964	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76715	25.845689	2.928656	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76785	29.136507	2.830007	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76881	23.243933	2.330417	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76896	39.17492	2.815686	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76891	30.164204	2.469662	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.77493	11.883646	2.301612	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.7686	22.800394	2.433385	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.77413	15.136451	2.624873	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76884	32.062993	2.924994	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76954	32.450799	3.020073	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77427	16.229372	2.74856	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77437	13.443042	2.306253	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77421	9.486557	2.390292	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77395	15.121635	2.284461	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77428	15.131446	2.497989	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.77482	19.975392	2.4977	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.419932509578536	7.815663101170994	2.310680914695061	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.438260285550441	9.291811511793354	19.40174958209576	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.439054272107291	7.001126778125925	20.31801462003806	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.438232716357956	9.256170448760509	20.85984978354294	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.419535511578264	8.086517338035081	2.296313931243276	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.43067872432155	3.345835375087872	5.964386014159071	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.438016125901507	9.328872475026888	20.27248015125859	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.431279229074503	6.931354821256777	11.89876855571499	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.432139941989185	17.45881521381697	2.888663510623564	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.431599174108824	17.54752975081864	2.847669278738171	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.436746747687851	3.829256412886485	7.990583703761359	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.437583988709258	1.11549299791492	2.899902437123277	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.444933494701229	15.6104244585429	3.043756391361585	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.444314495123181	15.03685528450332	3.089664438627904	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.443705628771883	3.662932243125278	5.170764341654645	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.445081546648207	7.400529776669505	11.95615615417593	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.457612896992948	6.552065643971042	2.332898145660922	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.457133228018317	6.866296588796948	2.246326298876874	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.01641	2.73537	2.435593	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02125	4.68361	2.386658	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02115	3.84023	2.533862	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02115	3.84023	2.533862	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.01612	3.319152	2.323541	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02092	4.563001	2.972806	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02107	4.78158	3.058015	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.02167	4.619049	2.5157	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02843	7.010642	2.990903	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02778	1.162837	2.099456	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02764	0.726673	1.80402	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02764	0.726673	1.80402	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02723	5.789343	2.065832	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02761	1.039155	2.329844	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02791	0.933317	2.106133	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02853	1.357189	2.160222	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04089	18.351962	2.97874	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04109	4.625745	3.939929	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04095	3.620846	3.963019	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04095	3.620846	3.963019	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04061	16.040551	2.591222	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04105	4.294227	3.550147	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04125	4.021045	3.607227	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.04199	4.722083	3.292936	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05476	17.692512	2.781073	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05605	7.863214	2.932933	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05599	6.753824	2.913132	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05599	6.753824	2.913132	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05396	18.929629	3.717518	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05552	8.435421	3.598937	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05571	6.337426	2.604148	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.05631	7.337638	2.590006	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06617	17.630071	2.748631	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06668	2.171818	1.936307	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06657	1.580379	1.815833	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06657	1.580379	1.815833	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06587	14.146261	2.352213	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06652	1.183475	1.999138	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06679	2.196124	2.517465	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.06755	2.851948	3.053731	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.07752	7.191094	2.420701	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.0773	0.99593	1.551016	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.0772	0.681583	1.851089	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.0772	0.681583	1.851089	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.07722	7.004945	2.382044	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.07657	0.471196	2.388094	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.07683	0.354759	2.836064	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.08705	1.506604	1.525871	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.09083	0.558323	1.449878	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.09535	0.97889	1.464256	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.09535	0.97889	1.464256	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.08699	2.550919	1.722484	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.08719	0.935783	2.035078	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.08731	0.728245	2.192355	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.08773	1.070828	1.79897	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-b_10	2.09	2.125	2.14169	1.721971	1.790788	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_10	2.09	2.125	2.13625	8.787069	2.574774	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.09085	5.044859	2.16558	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.10046	2.326413	4.623249	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.10123	1.573622	4.410132	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.10123	1.573622	4.410132	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.09076	4.613416	2.043728	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.09997	5.033716	3.48066	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.10009	4.017553	3.835051	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.10054	5.840993	3.446099	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.09918	7.582175	2.115471	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.11271	3.113801	2.929417	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.11256	2.412882	3.197369	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.11256	2.412882	3.197369	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.09903	9.358379	2.085823	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.11259	3.864723	2.763603	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.1125	3.437693	2.831874	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.11309	4.831727	2.926042	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.10367	12.890225	3.484975	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.12002	2.85254	1.610605	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.12004	10.873865	1.765976	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.12004	10.873865	1.765976	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.10319	13.887421	3.827531	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.12214	9.325098	2.427469	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.13006	1.414444	1.611975	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.13057	1.152103	1.435301	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.11222	10.632571	2.634789	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.13005	2.048496	1.654792	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.13029	2.410667	1.808563	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.13029	2.410667	1.808563	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.11218	15.520172	2.887679	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.12983	1.779561	1.780888	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.11671	14.215061	3.512909	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.11652	15.132332	3.155216	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_7	2.09	2.125	2.12444	8.028358	2.398149	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_7	2.09	2.125	2.12204	13.011095	2.335619	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_8	2.09	2.125	2.12945	14.540366	2.968084	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_8	2.09	2.125	2.12455	8.328345	2.298843	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_9	2.09	2.125	2.13629	7.10468	2.416504	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_9	2.09	2.125	2.12914	18.239944	3.232361	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322866614505462	25.22524128228557	2.732761454176389	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322579537064207	14.88733202742968	3.934151695510235	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322517602579904	12.39537481855686	3.81503980138993	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322715643001704	11.78711964981113	3.494886938402967	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322640845251408	26.01379207995869	2.872679824602663	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.321738617328813	14.34341757448367	3.838350982587318	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.321858733771711	12.38820858759589	3.832908185783228	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.322238971296794	16.15816144884717	3.514231641151916	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.329156164320749	23.58849146684979	2.929556579854909	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.32907552605728	15.7248731850224	4.018626459821434	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.328935022365779	11.81439655894443	3.513092921863563	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.328783350973732	10.41238712229226	3.89510356799008	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.328990724128337	23.27689929108968	2.928240649255651	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.32773563007376	10.63434363599922	2.744876815854142	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.328000649455601	9.995420566905223	3.386817955354378	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.328362576163476	16.03197420472565	3.307784961681429	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.33416362083136	22.78155217210864	2.883813465885273	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.33418324720352	13.92027087401661	3.06966087170013	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.334020486127703	11.74419092304096	3.181332692316817	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.335357216019346	20.189274628181	5.882023992876137	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.334249941646775	26.61268369301787	3.007427956789626	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.334066004610424	21.28152968915227	5.415823024881788	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.334506817563758	21.23569785547272	6.104175025651792	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.332928871056457	8.182675339623998	2.969868033090472	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.336534651566287	20.23135272837035	2.543266842094955	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.336501199164598	8.200801370233274	2.282387117631778	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.33639082056658	6.815184042668154	2.280367930023752	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.342376470108865	15.66661039651001	3.812243977785275	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.336415607762302	12.17528386211571	2.010500106473575	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.341329179115784	17.95131687320497	4.412131400456701	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.341581429049679	16.20801404651181	4.118284757843636	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.335513579126347	20.15595134321908	3.78299493720966	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.341461234977101	23.49527552917181	2.872825792134384	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.341849472743719	22.79464660333392	4.604056607237122	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.34172541252015	17.58225779922297	4.445092446461657	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.347808252868714	8.449912909555202	3.117849929684557	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.341904332882901	38.59054388483463	4.108006363457871	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.346784973522776	8.420929691412788	2.54551623496382	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.346985736756737	8.3036697225323	3.034928299215641	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.340315952514717	9.970741750191099	2.673469227584583	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.343466379325457	18.29666688138943	2.953166347382972	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.347652094675119	9.786145961389416	2.934044241781979	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.347489406552198	8.298305008357952	2.968103637862539	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.355374287814793	8.683419070196333	3.363674766668168	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.347578031950837	15.84230824987208	2.682085305349812	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.354176851198948	9.942261718869077	2.977601256489071	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.354477571945636	8.927078266372657	3.360705496009567	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.342432147122951	15.25190480019503	2.876475635849927	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.347676131332801	18.95490127922066	2.997983105133342	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.355262871876813	10.51552502508684	3.147433481905366	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.355198077563333	8.21691691693912	2.901026874468736	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.369298063041092	0.806253485635969	3.011959341097647	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.355214850586748	20.34244166718949	2.684815222731481	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.368195551673179	1.180026790629816	2.396560361582652	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.368209008695896	0.9254336665868679	2.56501513550582	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.34714585592583	12.75399341685474	3.085156413528706	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.355520680272559	22.13072747909686	2.705906113180839	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.368971955421942	1.297783033126528	3.684154541744078	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.369110555223269	0.9613862061217342	3.060154255401123	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.369014330602929	4.369939521842742	3.32512676040075	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.354704501627311	11.37047021463191	2.907280384165422	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glu-4_9	2.315	2.37	2.369747302847867	4.222480191717453	3.123640241995799	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glu-4_9	2.315	2.37	2.368690177148384	1.386296329643043	2.414863506008271	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Gly_1	3.54	3.56	3.54411774895882	144.9976796774162	1.974633056271728	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.544591200040816	88.88816114245816	1.806190020594701	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.544666959499301	67.9509693853926	1.80402007638031	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Gly_1	3.54	3.56	3.544842139894315	77.14766826963698	1.861686635579425	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Gly_1	3.54	3.56	3.543639155629665	111.463272583293	1.913917891871264	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.544081980290462	81.68009908227442	1.976776601335434	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.544756932485411	82.27752053140486	1.971082846240008	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Gly_1	3.54	3.56	3.545282191544738	93.546802385397	1.934683024520132	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.531147945900972	0.2108397081756596	2.535140728568274	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.531117588523202	0.1804596195130685	2.864489363518816	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.530226393530822	0.184002671411613	2.101060270161531	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.530525883614561	0.1210998975094635	1.653992613411502	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.530127014010493	0.06140685179615122	16.225313611028	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.530921157602078	0.2247587172987346	2.369199695698404	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glyco 13C-B_1	5.52	5.57	5.531760101931183	0.1673920242833275	1.824727388724747	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.535886159883873	0.2286092142579799	1.795667398273182	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.53630743648744	0.232412811940286	2.591022750467786	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.536297479312445	0.2366534129353422	2.929142248246467	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.535636566923767	0.208759393454281	4.249392122396443	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.536578561366713	0.09432218830218025	1.873941665555117	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.534570551967524	0.2143727171098545	1.047564384628169	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glyco 13C-B_2	5.52	5.57	5.536910218234721	0.2556012892600737	2.995636532009592	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.542145332983925	0.1579680235782966	1.986035809565873	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.542141914752055	0.1525160360462823	2.167795702277544	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.541777104897374	0.1657347201732925	2.04111518188331	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.547481397447977	0.1489498751817365	2.067651391965217	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.542361359904495	0.02453159375814714	4.227158671392876	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.544526666422955	0.138495718540467	2.936459996518208	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glyco 13C-B_3	5.52	5.57	5.543185198229714	0.1873893312895824	1.980696752854617	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glyco 13C-B_4	5.52	5.57	5.544237018761219	0.1150750306290619	1.668514631971553	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glyco 13C-B_4	5.52	5.57	5.548860467272061	0.1511413816182831	1.889859628649013	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glyco 13C-B_4	5.52	5.57	5.548327319616395	0.2446556973206831	1.286756274871516	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glyco 13C-B_4	5.52	5.57	5.548690603474936	0.09004927351847046	1.062230663694588	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glyco 13C-B_4	5.52	5.57	5.548804823337603	0.1780074141593699	1.701846211632384	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.408960089560315	0.1839902969509144	6.655386139432664	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.4089069262922	0.2405266192780255	1.369274802776991	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.40931964048232	0.1771942697068931	2.785498971252702	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.409674341662076	0.2520102565430148	4.5703945493365	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.406243664638708	0.1344955787513402	1.60266852436669	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.408599481821213	0.1932722003890691	2.61261341485485	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.411462442916972	0.1752796666625376	2.75473960761851	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glycogen_1	5.34	5.43	5.372044008898166	0.8869409115055963	7.130989758335322	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.413748179985908	0.1332247220839188	3.590269411476085	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.415350444780437	0.2266133293058663	2.828955772857237	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.414662780836262	0.18058231861952	4.296210574365931	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.41514994443718	0.1337874899695021	2.352685527147541	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.408515581891091	0.1407850105579406	1.451107804643597	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.414466304889633	0.1243069642503867	1.819101662494028	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.414601280333316	0.2056472852966496	2.323743614009325	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Glycogen_2	5.34	5.43	5.394891760571069	0.9155105459945684	4.941281098858584	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_3	5.34	5.43	5.418787058172239	0.1357061746533124	1.821624407847435	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Glycogen_3	5.34	5.43	5.414432001316071	0.1609410507972961	3.884296769229308	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_3	5.34	5.43	5.417498799026816	0.1229892120263055	3.035283840296134	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Glycogen_3	5.34	5.43	5.403794973943779	2.091631596417645	3.434315350032336	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_4	5.34	5.43	5.410361530510619	2.68001154631878	3.660496684056538	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_5	5.34	5.43	5.415668956599895	2.058698737625503	2.177441816844988	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Glycogen_6	5.34	5.43	5.42212524094829	1.489762048457511	3.817935800808036	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9962697753146739	15.96929950732253	2.47526585057245	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9963763868841568	11.57557970410438	2.296601912863979	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9962730324211598	9.428701433655998	2.304040643573377	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9967540067167336	10.1912690744495	2.418476944531442	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9960557976566575	14.57586346331614	2.39077791064045	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9955796145426903	10.12397990814143	3.071877119884203	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9957474908993079	9.645224062009516	2.872643479532043	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9957367177480612	11.761483211125	3.210073036182601	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007900056813486	16.89473134464884	2.524434021998469	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007964482925753	12.85518590465524	2.334857867585427	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007947853478171	9.93943759027876	2.297265604303871	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ile_2	0.99	1.015	1.008271101406683	10.96917399576702	2.648761551800418	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007626037337639	15.26558613734679	2.417878470801234	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007249605186618	10.8167278276607	2.797747116870943	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.00739163342464	10.20884298097292	2.839410610502991	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007650189178479	12.152292887381	2.999349085463716	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.152742915018514	5.366292097693655	1.986121070330523	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.153284453367067	5.948886811535023	1.842335352289073	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.153446627248591	4.963694441902713	1.863501537806091	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.152346361015399	4.793110337546326	2.199290452279	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.152854459587435	5.219273581366746	1.883862072586162	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.153361944086066	4.35238500832334	2.074602074151139	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.153961806195351	5.960826332664804	1.901899652712332	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.216969800929696	2.471262344688985	2.485157000638066	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.217694431911596	2.017343063502363	2.082676723610993	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.217883494076169	1.333844535564294	1.951132231699291	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.217803157696962	1.598666127281731	2.110747257000082	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.216275438161548	1.973915880507066	2.433177579020397	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.217162135224978	2.201329763265635	2.200142982576289	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.217920034711671	2.060668520019869	2.272076308779666	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_1	4.195	4.25	4.218440174750404	2.846615261653143	2.197406539263397	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.227735696112103	5.79881155483816	2.524434021998469	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.228533150269316	4.873881737074258	2.802720024147664	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.228737143346971	3.998484263097265	2.997372235478732	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.228289850956951	4.401627787255769	2.504986191206913	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.226853635844956	6.339686154127656	2.509145229009712	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.22783662316492	4.552259429534709	2.770309895057672	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.229011287262486	4.533766512237553	3.145545576655717	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_2	4.195	4.25	4.229355582015724	5.327610387639795	2.99853616277952	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.23591065835851	4.841090673177249	2.322065056569222	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.236848849038557	4.046743871095646	2.3445245419031	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.237192410481406	3.232689871457756	2.352858487961611	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.236594057711391	3.660902511330475	2.339286928915715	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.235124127297818	5.467136142586374	2.452092410712387	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.236254615471833	3.905309959178298	2.63796491617273	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.237352750821983	3.83923823900389	2.461481479068766	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_3	4.195	4.25	4.237797446222007	4.760544082303509	2.550054598691492	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.238741024711292	6.308989894535053	2.661965914196224	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.239668645941698	4.916236436061904	2.577210719099084	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.24000392831375	3.783039209260205	2.504630968256773	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.23947011726556	4.181351323875644	2.589746560683078	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.237996823044771	5.582970745861586	2.458372396410837	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.239094939675526	4.138916334020047	2.592082796011615	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.240153004633577	4.51498069415021	2.693402026242833	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_4	4.195	4.25	4.240567679483852	4.977491397083325	2.485828121573976	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.247553017104426	5.752992919015595	3.2693170923448	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.248203584965852	4.689591771622333	2.978281559959861	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.248449047995361	3.609195671960613	2.910234549803393	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.247825447414083	3.977305365113912	2.818214534879452	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.246411763189633	5.858454124901638	2.904272073032323	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.247516353772329	4.10813364220799	2.900385189522233	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.248716919551896	4.306639499410646	3.213423819022459	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_5	4.195	4.25	4.249027743577518	5.092709351934191	3.001000108054837	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.257791057330018	1.159513899353642	2.072732246616635	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.258645285213601	0.7766245840578261	1.942419418412924	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.259015630695295	0.577614816856271	1.782278579996737	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.258469463797757	0.694031269513293	1.873732014180922	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.257012793447169	1.30388048118803	2.184895358654903	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.257931824838665	0.6348832709145358	2.097945486460039	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.259263452689725	0.6977504622393326	2.113210368528652	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2 13C-B_6	4.195	4.25	4.259505690066683	0.9390123694940091	2.142141624462166	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.085856476715353	4.93159332169426	3.190335387751976	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.086156372605437	4.830666271061217	2.91805926186674	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.086123738989374	4.073516907329301	2.998492633399148	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.086557403087649	4.880342309855521	2.937280622297389	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.085462938602675	5.254729466388224	3.122833027536432	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.085703793151974	4.955449997965342	3.146310473762972	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.086149583219401	4.461920468099879	3.065079558591285	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.086751473627082	5.406455318388913	3.058498867686975	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.097533885346486	15.00628735277473	3.147061463155947	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.097766386513562	14.96092699787247	2.890538094878003	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.097705941465165	12.24796288307831	2.91523833438803	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.098179304083911	14.40832372403775	2.843244939751019	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.097108370847926	15.28184358048589	2.934267917559283	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.097298462101396	14.72891418520774	2.97302541128404	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.09773534548748	13.40946838658477	3.065945308101216	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.098341064329201	16.38606380125652	3.010906714109305	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.10905519452324	17.06553498712234	3.017581876582934	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.109259739723409	16.44423869049802	2.895406966542996	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.109188949210194	13.23957287657812	2.91160048185871	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.109664003464447	15.82233074524268	2.816084118354281	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.108670620528756	17.60162291982279	2.821685173009688	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.10881936689021	16.10706333979587	2.89759993403338	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.10928077005127	14.79183326527657	3.028956201064297	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.109866803531715	17.99776346433715	2.957892044030756	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.120531452780498	5.830278182007326	2.550677512769021	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.120892030558784	5.171961476457686	2.619095487622813	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.120859085937685	3.95711149243879	2.45603951791231	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.121320119106931	5.220922311104401	2.621871655216356	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.120225407093225	5.968010174597519	2.462993166848332	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.120447124941029	4.763726025936015	2.528426760921531	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.1209284337846	4.545555768742236	2.67368354312263	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.121503816121777	5.447229131542419	2.570776856375919	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.312912905651247	90.21986718959865	2.582693321691626	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.313113367478367	87.35135321461844	2.330974308225024	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.312986846788875	71.45647003468332	2.40340569792005	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.313644514965595	83.49141542652904	2.351983766522203	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.312793847672207	83.25891307293593	2.3304009256665	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.312825734997701	85.6673794092917	2.420289586740113	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.313003129621443	79.36131615600523	2.518424652418271	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.313662276229481	94.02587144266948	2.388495864195173	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324547327965139	82.36577460413145	2.410758493949591	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324742114578861	81.81270571525693	2.215346530473447	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324616640036867	66.41405577489456	2.227623017918187	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.325268545411854	77.66499768596205	2.259203055288962	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324399441695553	78.31795492827823	2.166559970517879	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324434034830548	79.5587868212351	2.281205370058577	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.324611836792827	76.22362405251623	2.279081039739359	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.325256824152743	90.05514005064285	2.247172308434403	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.037457121254585	1.663046331610287	5.037854247555491	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.038727302493132	1.172666401392034	5.028488157836203	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.03935	0.964577	4.743223	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.037843367868111	1.165631680094281	5.160990969209689	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.035729943710053	1.793497553434431	4.939902662821303	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.037728208072624	1.24759375276808	5.128001065090409	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.03976	1.19085	5.365764	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.039976361125419	1.249032194987511	5.648430450489228	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.743485031605025	1.715827555526919	5.101018384234404	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.746713398794298	1.147811089193805	4.77059902592103	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.748215297324826	0.8832419837752926	4.872711829740799	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.744010444659126	1.060773983685767	5.274030355067026	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.740538426433251	1.671585025935065	4.685019888658701	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.744423671808663	1.055097813136958	5.24887402989816	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.749333313514981	1.117183634646173	5.026671472987561	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Me-His B_1	7.74	7.81	7.748609970316382	1.241161927478295	5.437841607139364	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12212	11.25216	2.10494	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12239	10.394092	2.064668	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12235	7.719313	2.073942	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12235	7.719313	2.073942	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.11954	10.527932	2.141111	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12004	3.98169	2.126228	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12227	10.125656	2.594126	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Met-CH3_1	2.117	2.13	2.12302	11.452495	2.056756	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD+-A1' 13C-A_1	5.87	5.9	5.892854199870928	0.3060100873916986	2.379208850280057	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018056717772867	1.931582936435928	3.358940748586888	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.017783192219147	1.883424581999353	3.555074261522409	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.017476071941555	1.473726059762378	3.362959437938771	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018505127328742	1.561748829894345	3.368785894553075	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018003885652701	1.856763335857182	3.14312900848066	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.017950074384638	1.588717647326885	3.324152838253597	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.017477907850161	1.660961808022984	3.325155846025878	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018058751123969	1.845927067993489	3.477021381931134	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028243858177306	1.771197575360878	3.085278661252903	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.027872254425418	1.664302145939771	3.391674481635156	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.027646825255466	1.30738133176136	3.057741393161437	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.02866679916028	1.44196413371512	3.061429863586359	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028193254251176	1.861597569827736	2.994915409931352	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028008617054256	1.604505163139086	3.389480982996356	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.027526224061497	1.472405100659805	3.510410754559633	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028125440862547	1.764113931354786	3.450485144101241	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.063265499976759	2.108997686269284	3.294457053925401	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.063469757811696	1.992378757507892	3.334469705696569	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.063426841880278	1.599679357942377	3.234268745402726	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.064171345470629	1.780077731097858	3.333935373431493	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.0630651564073	2.115415224814114	3.132676280255387	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.063221589387825	1.865755411896581	3.342984566887409	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.063568489764818	1.803480324426862	3.253286060141267	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.064036211269522	2.079967585291257	3.341604659911823	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.072449586308048	2.069474692494842	3.495355667735967	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.07266141431243	1.959127616747573	3.325546579707896	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.072701030657786	1.616789999804009	3.438524244947245	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.073212196554643	1.709203608022113	3.070128600546726	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.072186299381476	2.119784227372562	3.27348582692027	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.07238172765557	1.884430084706809	3.291799358796587	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.072603055744739	1.801172011124267	3.390150118546118	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.073247557463441	2.122093437165791	3.325054405180358	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.322187214216035	3.054417825227458	4.288444633561604	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.321944337081925	2.914729578565308	4.006434230656322	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.321563474637626	2.336608746780547	4.324240347893292	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.32273084426652	2.677869558060396	4.12119683848519	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.322091091589229	3.164645694437876	4.076678875517189	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.322213286640672	2.841462383972113	4.047390589088711	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.321489084830029	2.727353651006756	4.198175184481138	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.322272635844486	3.10738015701346	4.232263955196407	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.12036351920573	1.514461794222703	4.602218769328291	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.119679675137798	1.383759450256533	4.351997622303858	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.119140145424508	1.127849335208028	4.302578073016038	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.120634156793948	1.281247135971164	4.695059296581672	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.120456959323636	1.458925416055056	4.494403157027547	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.120299785021839	1.310298171130183	4.321482170144305	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.119045249235242	1.342955709651203	4.556983060564276	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.120018828343829	1.541434780335074	4.323690905939161	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.130704745972205	1.259499772319437	4.58551292203641	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.129706607610673	1.328766188002249	4.373641163654631	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.129339792988926	1.000055678003625	4.224927312243801	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.131114756875892	1.175065438329414	4.177791889763982	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.130971295731953	1.363041921984198	4.051788836518501	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.130633815000577	1.273986589910219	4.494797262773486	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.129360987817869	1.21955148114635	4.398180937124821	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.130310113599315	1.358899583156171	4.308064403166341	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.287996183389131	0.8590225613806824	4.473553579358353	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.288041872868867	0.8631889501216193	4.534492946048478	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.288096607913701	0.6454057067031335	4.148907294016479	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.28856074418548	0.7783506988445668	4.529104020207811	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.287259341681867	0.7547474058242922	5.535004005558918	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.287518593434545	0.7856424090027929	4.825565175338332	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.287971722874564	0.7505419160462798	5.151462145988631	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.288569457442996	0.9750975732167074	4.784498764863613	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.21518906760156	656.02596669729	2.482661075463287	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215296055211958	762.8231953839826	2.319890175346354	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215223914861929	600.1206570132605	2.352088208288771	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215858099363182	669.8753687977152	2.352223038918237	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.214888343204178	646.4331020250933	2.415065414162632	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215034895688905	685.6022800469815	2.471713086933625	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215235411109286	673.2085315396096	2.470302577388134	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.215818813623904	761.8620980663001	2.375616126123159	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.13461672663975	4.713567811890621	2.333557311301094	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.134712785322301	4.315699006445676	2.306950842093602	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.134651448074877	3.237295598057479	2.350807012989559	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135208430812443	4.431301620691172	2.348750493748037	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.134376329561261	4.773792394514817	2.232621173869144	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.13449234585697	4.332736411192559	2.270849674717359	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.13468387182783	3.947226004781397	2.376973411129823	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135284325604945	4.649664181849808	2.392589324909695	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138575742992097	5.156763193203221	2.526104229223306	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138885684366842	5.498504241404989	2.313417836499831	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138778753486622	4.160857050557747	2.299963264098059	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.139392248391338	5.666965119537807	2.410927098197365	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138573411205705	5.435987265647541	2.497599943566443	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138665723751758	5.256676353161678	2.403828056452032	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.138781104112026	5.152130474753129	2.564761844413344	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.139369010438575	5.671723611081548	2.476272851492928	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143130057190866	13.65080307291316	3.28176422859801	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143382394098847	16.3331896933536	3.441288186033656	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143262704089038	13.82264235433022	3.747768054931969	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143823594017491	15.10270505896102	3.292047364935982	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.142997035287332	14.31526017127497	3.261888797712625	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143231560504896	16.27918343794692	3.559365756177637	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143232562498611	14.19039419082947	3.394176245872575	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.143984077444496	17.89796886691489	3.540395789235649	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147600637070323	15.72938485548497	4.350551661487577	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147918942167283	17.71683376101935	4.262063547059986	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147833850537205	13.35364520207571	4.118680993505403	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.148191843808891	14.82947379497662	3.751766324485567	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147488774335526	14.9551393022211	3.781804299699914	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147697188216182	14.55581592241936	3.775534652102172	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.147712486107324	16.2372623779753	4.428057025312599	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.148446664650127	16.0335398972957	3.75388753527296	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151728426704444	17.32963467354789	3.965447179747545	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151962943963468	19.45964994946207	3.688558798032953	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151827364299784	16.28438706868009	4.027659849871819	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.152333718905173	19.87843735884726	4.093350848329852	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151506259884137	18.09542887477884	3.849280319822503	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151687436625984	19.65713271528831	4.06308342798564	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.151858457770372	17.73448355420999	3.958005581382031	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.152357280588797	20.64188611818102	3.917679498026556	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155466806006828	12.53920810044826	3.586722214358214	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155708897575823	13.48950473386657	3.148510750665364	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155675350171008	10.24621487592574	3.292997496302552	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.156254459579309	12.21794145541111	3.35577953304277	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155358409650969	11.71386246770863	3.214404351304222	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155546334097837	12.4534996244031	3.481687349184469	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.155628781159382	12.44767609079785	3.579416283977475	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.156243872331448	14.91041762344866	3.643827556960183	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159742220244033	14.4110944740819	3.544967637464791	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159976630822485	16.78253415497077	3.410956142664513	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159836246406592	12.53165823224107	3.286890261253688	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.160487209541444	14.38412659667528	3.257964339872882	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159566977295329	13.64910560174277	3.261888797712625	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159789594215046	15.04054993922774	3.498735066097133	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.159861042656698	14.34085710914103	3.508427359801896	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.160548656444353	15.77549212267929	3.313340753461912	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.164241994624179	5.262679750224993	2.726002299381723	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.164566770023458	5.769070245000309	2.345636720503158	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.164566212248391	5.447340593020814	3.058695322997277	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.165087239563557	5.752260579234623	2.528353587876417	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.16429592979626	5.506408777816697	2.878409436125731	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.164449623273451	5.567294722498958	2.709813139674491	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.164388360922749	5.398685524916382	2.723029601229395	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.16502127352398	5.970708297474391	2.521946697496878	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.168544014824974	3.196203910202244	2.285741374361325	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.168740996126694	3.589805230702396	2.226280353067617	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.168657530300454	2.7002951131112	2.061472316269163	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.16916535763515	3.702923905765392	2.420810749745964	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.16832371191468	2.791907383088791	2.234667418495794	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.168611797624406	3.134679665363185	2.213939056905398	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.168656964254068	2.925636987132534	2.377758407705087	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.169321490536377	3.287103769436739	2.279706741630091	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306696370964173	6.004326493590973	3.706138709325849	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306912703578441	4.615287928299469	3.479055799962362	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306934868033954	3.879776057920594	3.398092375796814	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.307288687855459	4.43723173127166	3.612074699170501	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306223582947871	5.992609485387738	3.636038945445118	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306554913776585	4.315598368762966	3.84031896381028	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.306776017748434	4.474706498083305	3.610233488958126	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.307312413237772	5.129741467991844	3.48676197358329	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319580574076447	5.394889979374993	3.777669952963448	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319418253151256	4.502239973719332	3.396472085272456	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319717459090906	3.478018055167253	3.541079569004655	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320100254775608	4.018768277569827	3.579671682947962	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.31895941907964	5.511038861202065	3.233075068592943	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319309149081069	4.075702376504092	3.706754243023988	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319510041506179	4.118379551080933	3.425423336288516	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.319949552841766	4.943957804394056	3.384293249142438	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401227527974118	4.225375695043594	2.973478832616617	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401450536149197	3.595385434851276	2.74530481686819	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401494283210903	2.825525426778462	2.827070827937228	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401942576721476	3.264401106411724	2.96708560399095	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.400967267265788	4.407256837356775	2.91474111765416	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401104108335719	3.394802766183773	2.896588903378508	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401404677604222	3.181443595794056	2.780306070766662	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.401901655179325	3.891270843421927	2.973416090121339	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.413698382827315	5.564257042133223	2.935271084781853	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.413817628494384	4.441315007117312	2.905518587705651	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.414057103848165	3.526384751574477	2.679123383897288	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.414340959271675	4.03565299753001	2.945272561308388	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.413312096302055	5.503148517263611	3.007802742375292	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.413474858667216	4.219093622140009	3.095513948584372	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.413698029520099	3.976531789336346	3.169064970592596	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.41420748716602	4.867959927668742	3.058995560171491	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.425885596606585	1.743596438491836	3.324300229911065	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.42603051501686	1.503253151250977	3.062282749996932	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.426196107645139	1.141739357100841	3.106621136578483	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.426588142843291	1.302313364702321	3.368788163879042	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.425613092248035	1.851094649423347	2.952349594928722	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.425820870377676	1.347883214629168	3.267521526417691	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.426020497418722	1.325709371793245	2.981729509395333	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.426512532141515	1.655478262289411	3.264157970370996	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.30241	0.332004	1.673555	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31299	2.216054	2.692797	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31282	1.256382	2.728822	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31368	1.90837	2.664997	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.30229	0.370709	1.863502	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31275	2.397607	2.616121	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31277	2.34326	2.520343	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Pro-4A_1	3.3	3.35	3.31333	3.285152	2.577125	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.31372	2.020242	2.62724	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.32017	1.382414	2.228921	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.31998	1.04777	2.277017	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.32076	1.248086	2.230884	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.31333	2.053992	2.528653	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.3199	1.897591	2.364596	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.31986	1.483021	2.249413	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Pro-4A_2	3.3	3.35	3.32056	2.399481	2.264007	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.32078	1.057438	2.747406	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33354	8.405185	2.005907	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33355	6.481134	2.031667	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33402	7.278995	2.044916	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.32055	1.246481	2.697436	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33311	7.479884	2.231954	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33357	7.180986	2.137996	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Pro-4A_3	3.3	3.35	3.33418	9.539338	2.11854	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.33323	9.677965	2.260543	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35279	2.17046	1.776754	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35277	1.687311	1.754382	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35306	1.903318	1.744756	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.33303	8.843767	2.130807	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35247	1.884193	1.910119	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35283	2.015674	1.883532	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Pro-4A_4	3.3	3.35	3.35339	2.382166	1.832897	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Pro-4A_5	3.3	3.35	3.35235	2.594969	1.923714	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Pro-4A_5	3.3	3.35	3.35203	2.614817	1.866636	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80294	3.056322	1.9498	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80583	2.232665	3.532867	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80839	1.499114	2.132873	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80336	3.495515	2.077659	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80302	0.779414	1.509952	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80358	5.282883	2.40427	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80976	1.950429	2.645748	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ser-3_1	3.82	3.845	3.80876	2.368528	2.394884	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81405	2.571526	2.769975	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81581	3.463881	2.148592	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81651	1.590151	2.469375	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81509	0.541351	1.322365	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81339	1.357189	1.704296	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81459	2.555519	2.280897	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81657	1.308247	2.075849	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ser-3_2	3.82	3.845	3.81728	1.806287	1.845419	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82072	2.520887	1.898685	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82183	2.102854	1.756839	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82195	2.239244	1.9766	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82188	3.056491	2.190595	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82013	2.430401	2.442423	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82127	2.439	2.007733	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82223	1.622579	2.575188	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ser-3_3	3.82	3.845	3.82308	1.606488	2.192123	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83018	2.534871	1.80645	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.8314	2.008084	1.822763	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83175	1.6519	1.66797	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83093	1.603994	1.895484	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.82912	2.41054	1.869155	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83065	1.571389	1.903831	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83205	1.574492	1.641582	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Ser-3_4	3.82	3.845	3.83237	1.441211	1.61937	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.394383124955963	2.780888888520361	2.055939411618194	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.394592884430134	0.7985343946594831	1.755658950857247	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.394373305154385	0.7424578300586308	1.779911050518516	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.395187393605199	0.8612347327711153	1.918817194938933	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.394155672005565	3.064725220931693	2.052370717483131	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.39442163554231	0.6674483282275261	1.97280673243946	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.394610854532782	0.4398775899176164	2.082737012842102	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.395189109644946	0.7592551569698761	1.794606229161357	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.23536	25.994516	2.044568	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.236200817831761	34.26778007250806	2.185087828900166	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.23653	22.546396	1.901964	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.23604	25.625307	1.999591	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.23453	26.224616	2.028672	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.2355070994394	31.17669707589949	2.431412120924896	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.23672	25.312425	1.977507	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.237085546261339	35.83267889513954	2.222270532569989	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.246568623578402	68.42303384190578	2.349317041080212	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.247314461607905	81.49637504269764	2.108024709643752	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.247574910093718	64.1644637976516	2.125437581882165	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.247195405280247	69.39537916101315	2.25334228133762	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.245696909347306	66.33679959138001	2.349077546494199	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.246642184529648	72.12956745779209	2.336977014026134	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.247758832328462	71.24300455601576	2.221706701717081	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.248177591372357	85.84142715037903	2.211987667076473	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.257481246526198	36.15481751685031	2.124807694318835	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.258357057595389	43.87884209123595	2.096378495152304	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.258670919395959	33.94778044382448	2.103670673259177	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.258178507664001	37.05230824823295	1.999393835438531	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.256679523467914	37.49204042509968	2.067947149380894	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.257658982298486	37.9395159571193	2.313379858059939	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.258858795824273	38.26150507536036	2.33060985774199	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.259256989528195	46.11345120838809	2.224309096814514	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.392455351858986	40.01745937321839	2.177393020664049	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.393588053631354	44.9628727690062	1.949823896098299	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.393996242422314	35.17993348541549	1.947464239118918	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.392983725888314	40.08045149286095	2.01935549063026	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.391351636443335	40.57497297233157	2.104948648823468	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.392924552622321	40.28693497512606	2.243839733946768	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.394275353902773	39.29109065915198	2.100288271174549	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.394542013198175	46.75826157432778	2.057064904092565	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.403513781152899	66.90761564272728	2.27833397210401	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.404650414971948	73.1962587052481	2.161634780802571	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.404993092663055	59.08609072945841	2.162053492997655	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.403986094300974	68.1565609556537	2.07738574516312	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.402398653230185	67.73444270966881	2.173506006582196	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.403934447305868	66.34921742360908	2.303818801779057	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.40534311152568	63.57971687182694	2.28389249810637	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.405582909139262	75.51163886162541	2.250364117985283	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.41451912478547	30.47000128032665	2.181217920370954	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.415692028160189	33.39949466123213	2.0459273092601	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.416083196454786	26.78191110171594	2.061612655886935	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.415055349948791	30.20008248804686	1.963872899651675	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.413452797286716	30.54624611201979	1.992060618013245	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.414970151796184	29.61873573950591	2.192354737689977	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.416383192868232	28.35412414617388	2.107929574707493	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.416641698814534	35.65432869071815	2.097732890483226	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tris_1	3.695	3.74	3.691251348173829	80.7202762597951	2.532237347335572	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.694009041139222	83.50775974700281	2.37117764073997	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.695253083754418	73.63373806218905	2.37228163731148	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tris_1	3.695	3.74	3.691587442833771	75.15075907451389	2.403064824454626	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tris_1	3.695	3.74	3.688571829157007	82.61584160168876	2.468448321235744	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.692318891369319	71.68024995049149	2.615343372965223	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.696029501990239	72.44261045965392	2.62052073604708	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tris_1	3.695	3.74	3.695702727682927	80.88828951852581	2.396975694984906	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.520152023065571	0.7913683157242742	3.270690121678936	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.520036084928834	0.6048951213057129	3.327307726497108	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.520637986491342	0.5912177386911618	2.935958009141789	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.521070624876881	0.541996477045969	3.030949246467761	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.519490102051053	0.8142245575615833	3.051321549845732	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.519651731724442	0.5606426550439897	2.993068903063043	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.520133030788638	0.5967998465123544	3.196422711864209	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.520467712811916	0.6955079040014501	3.215285619017496	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533456311523201	0.7306505302424521	3.260142206050891	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533302229341285	0.5007258137892107	3.351477591534207	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533754894842815	0.4827202192830793	2.964809422309331	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.534171325304967	0.4555047872005436	3.040037296015508	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533166130948078	0.7721675321304465	2.923606001648744	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.532784569066226	0.4919932220365903	3.270835491424595	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533368850789299	0.444234123389028	2.526547687432215	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.533702689037772	0.5000935842549322	2.740443437950134	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.171718501419798	6.592882121205212	3.072889125978616	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.171924989359956	5.271124030660601	2.865289201741317	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172080782157013	4.318401373704846	2.986839182974658	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172364803837041	4.837573137636545	2.964545929121576	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.171296162468031	6.706690150783666	2.862401152560375	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.171554269782609	4.881293708512541	3.116398576766474	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.171946220318011	4.845540501692649	3.012081681076848	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172381895885739	5.689225604349346	2.982022663681153	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.185659063981615	6.41039161862447	2.809440139545283	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.185913409758801	5.06682655320199	2.688363422508381	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186115690974666	4.07107968947813	2.630232216841216	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186355602212446	4.41640942796066	2.64748924998032	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.185279564951834	6.459653558172818	2.897856905261189	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.185506641960493	4.722827509316024	2.788091262932237	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.185957476957165	4.630533471500495	2.677504810788347	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186371931424186	5.410998707927525	2.658203358722741	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.875394671698698	6.072119332887189	2.582843062834575	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.875806474556171	4.994567542527368	2.557300556604943	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.876053554171953	3.946932726347172	2.640243546133192	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.876134546763347	4.450362501092906	2.581167770302058	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.874987364438597	6.256061818439039	2.61456951035027	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.875387459770415	4.536705752506931	2.742384049498052	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.875962172866782	4.47324936107251	2.852414039696224	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.876360383389334	5.234161721827905	2.548073065723484	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.889439551061817	6.591846595785894	2.319395066147315	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.889770708213227	5.427855041701316	2.424040033703901	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.890011840136319	4.238379818644829	2.281072582823283	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.890120188067054	4.808224806843993	2.432509432181185	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.88906555205572	6.390313256987509	2.188675339378652	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.889278788804962	4.866776566262162	2.526059482562549	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.889882621162585	4.761749619263418	2.396730595049197	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.890374551623644	5.330880643645625	2.220369860526859	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.498677413761699	0.3454801963173718	2.162533968813699	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.498597271368664	0.4705046759129729	2.221949526692677	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.49866339600588	0.3730689869346643	3.075511487430416	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.499357534549305	0.5144995145962927	2.799978378817768	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.49825	0.385121	2.805248	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.498468555267933	0.4576643922705319	2.424292321929214	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.498827799759605	0.4782007221505764	2.710860119562728	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_1	5.49	5.523	5.49928035480146	0.6073420023288759	2.395158868324299	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.503712630705794	0.3839781201199852	2.423967620776557	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.504518579970185	0.4977270246091199	3.441126929639016	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.504082078639239	0.3015194591094494	2.255787785893534	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.504514440532633	0.4669465032815397	1.964329480263831	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.50376	0.430435	1.858757	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.504095416727911	0.5206840438470136	1.628124916326548	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.503819061815123	0.5223881308065139	3.562117755164212	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_2	5.49	5.523	5.504701327913201	0.5704391936171759	2.915404718111827	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.510487480906369	0.3928638898776301	2.763908193174713	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.510947366812811	0.5284967825297233	1.532271418285492	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.510844709909053	0.349339868170608	3.161169173172474	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.51130749568033	0.4362101672460491	3.041416528179044	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.51042	0.399924	1.615483	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.510561256290588	0.5142281302454368	3.443286556499657	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.510951440845719	0.5365062716751987	2.820137045318203	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_3	5.49	5.523	5.511279902775915	0.5867183837070327	2.903892468950401	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.516510768716738	0.3980005354129299	3.542061103543782	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.515936606508627	0.5208086681029457	2.595892429964599	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.516164719916756	0.3561218660444571	2.039828354650455	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.516815677190003	0.433478737453782	2.675887540009686	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.51608	0.547315	2.947288	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.515496919152861	0.4307072700570106	2.600673554207718	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.51615829180175	0.4953134935726616	2.471332401092689	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UDP-GlcNAc-G1_4	5.49	5.523	5.516498872694228	0.465362070214546	2.34562043272276	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975212414182362	2.680363742054442	3.201666373029076	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.976065756187655	2.2	4.083237439531668	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975367533231927	2.137424653380321	3.616013023252441	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.977020577973952	2.038793514648636	3.583871185485086	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.982929548886943	3.38746983937594	3.011378148973892	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.976222547715358	2.474434766304518	4.163088074451093	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975957248056748	1.606434367010977	3.327308811008949	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.976535026490409	2.959860351375048	4.092831506273374	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.982933801663035	2.8	3.117523860850563	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.98490746114907	4.409267420524055	13.88173395633105	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.983056283565892	2.591644210396864	3.95639959847168	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.986286147585888	3.903024885206339	13.49439822234533	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.98449632897407	3.976352960253646	13.97681062190265	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.985718717487942	4.055642353772074	13.30021603646178	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.98518265990251	4.681257225437494	13.50535573664926	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-1'_3	5.97	5.99	5.987860000000006	3.112574340374185	3.13	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.960689999999995	1.688669487923746	3.73	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.961668286735049	1.710781816037538	3.99624766792438	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.961804480084791	1.636724490598603	4.14342389999248	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.962906703855602	1.432744114185695	2.325578819899013	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.964287383747909	2.425610972429554	2.817178502893553	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.961674843096741	1.537208869483969	3.980286348577588	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.960946157113222	1.242874019079371	4.146911035923243	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.962118636897534	1.838591209024356	3.979577082781178	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.964450288680903	1.975659009567517	2.858538438767397	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.966843805078452	1.283011902531567	1.088623346208624	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.966651115337038	1.117122224963957	1.669710187253141	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.966978414580661	1.022477445577423	0.8859575109555324	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.974961118981981	3.195063182191749	3.509301493358782	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.966442814547062	1.13105436485097	0.9847565656266447	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.966346312780847	0.726208731780861	0.8614071901432588	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.967251094063435	1.385153012879715	1.167631789216554	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718892319129047	0.7399962857400686	3.459444697448153	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718933482026723	0.5277481537573112	3.485584164794448	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.71886333177081	0.4379887797378479	2.896118548316009	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.719314742274898	0.528481316369189	3.484042539110927	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718566693616991	0.7086615376890607	3.08575104346413	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718537911717487	0.5290677597452017	3.166279304285915	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718717115595003	0.4992584119572083	3.784691186546314	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-6 13C-A_1	7.71	7.74	7.718915518449418	0.5834785973126366	3.38806351405665	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.732208802255425	0.6587195053710493	3.152573436824165	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.732084362621793	0.5022882727290157	3.091469141098087	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.731886670882695	0.4021200331556042	2.901612087997278	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.734327788788438	0.7967828595306748	8.466429321369159	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.731847606251981	0.7006466953216938	2.801043943598704	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.732042172199328	0.4739030030567942	2.853952929462861	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.732113621020709	0.4640835965065101	3.288469792381083	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-6 13C-A_2	7.71	7.74	7.732401123943539	0.562194679554949	3.580105795460651	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.87040281615239	1.007495342481141	1.903754566407058	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.871230419272638	0.5183051283703874	2.246215812764371	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.871053628062519	0.4362313611677596	2.462132606409114	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.871509119532154	0.479334754119852	2.080513391576843	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.870031732711483	1.041542265990815	1.747774491402025	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.870937010724716	0.7692633235126627	2.450452288830867	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.871217558429273	0.5717798940451352	2.450778271416299	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.871605592074685	0.920314693433731	2.505131521046586	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884086379525584	0.9990160545073085	1.982202176224308	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884699169580602	0.4814549294424009	2.135043233148717	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884567689973775	0.3918392126283852	2.497978748152454	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884822251416843	0.4943592514678481	2.193738200978109	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.883553136642436	1.020323603626674	1.863501537806091	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884328450003255	0.761170433764382	2.59866623598183	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.884747996805494	0.6267209431788192	2.462038762203243	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.885298373723844	0.8508809615369018	2.599188933064208	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027658949999592	16.99110963077784	2.224700578495687	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.02781155585799	14.48414620084806	2.117928541667463	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.02772791008965	11.59952124017849	2.049549733442589	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.028317759164398	12.87280536146099	2.270194380824215	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.02743711960537	17.10885243307014	2.191971622078019	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027469425995165	12.91735290950746	2.421587236007255	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027616614971155	12.56452690690184	2.421742820955536	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.028150663566281	14.48758577748137	2.45747835274011	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.03939654413971	17.27714579315687	2.230287317426311	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039522453284885	14.84479481390259	2.032598474973429	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.03944787875086	11.56370791472843	2.02247388041648	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.040046073395812	13.07260174330967	2.164279094150058	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039125229390451	17.5433716402347	2.108296063044636	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.03918117406758	13.00045071053455	2.340956376817247	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039328690035115	12.75911443345528	2.29221627622872	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039850389280863	14.45305225901967	2.333109634509733	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.217743521792399	0.7602058019140111	2.809440139545283	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.218391302886817	1.257224908470503	2.30988260609581	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.21841111748365	1.872913408845852	2.181887013204098	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.218878672854506	2.362861521468351	2.226863472860238	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.217869103700226	1.063358741315147	2.393132634678481	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.218004392446496	1.522622769079863	2.319802993622654	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.218318141261378	1.011708411636836	2.464685559969325	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.219590670347309	1.730840665544835	2.820114873433239	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224326204612709	0.7543832183840157	3.012473561150791	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224720165378968	1.280302556248638	2.250777206506009	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224716641220883	1.827677694852511	2.177845748321148	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.225243581335622	2.314061193014195	2.208832980048961	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224127802103498	1.0396887668001	2.162179470635845	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224412731009552	1.581786906242794	2.298523452224011	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.224800283322261	1.011922620325002	2.581673332518022	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.22600948303847	1.909174031375761	2.515700299949335	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745047165048166	1.79501222680199	2.44033401241862	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745265983488054	1.480489882363857	3.129355339947822	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745117462577425	0.4670399145844107	1.856076001780721	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745942790289216	1.343183124216699	3.249140453185635	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.744953188810328	1.806404738739603	2.551384438845138	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745235961715936	0.600011975511371	1.83317501884102	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.74508969631863	1.466704541708554	3.124711838155531	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-B_1	4.75	4.78	4.745723705503519	2.167152518817148	3.10801027717807	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752442978019565	1.734472753825921	2.360276443415301	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752440118982088	1.184544454846457	2.646727617524614	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752412278878552	0.4655653259405154	1.80402007638031	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.753227360670359	1.066334514666151	2.645898737183316	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752360470661159	1.579224994552134	2.262948023122663	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752595793322585	0.8489741692711806	2.368296651719227	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752270114981809	1.101973805440703	2.392498693241533	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-B_2	4.75	4.78	4.752968955064564	1.572899249778329	2.275860531711593	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.76100197930525	2.012858406436127	2.809440139545283	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.761058364056669	2.066165031046248	5.563442916369866	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.760929032684872	0.9400814591649712	3.450897520416089	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.761636144646629	1.464541283759195	3.707502982985587	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.760890944275769	1.634658315950831	2.478958672880422	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.761123105569533	1.051782872864222	2.597074803550213	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.760892663348994	1.685865605218246	4.315852813993107	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-B_3	4.75	4.78	4.761578087037851	2.367079433965845	3.675851802368828	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.768331247437377	3.019647409585647	2.974581218146835	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.768449010793399	2.345946249030174	3.380117128202685	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.768049254959368	1.582602170629857	3.24482557557703	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.769089340234046	2.250936570327682	3.687533512135689	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.768228105399274	2.494608324851938	2.48318904651029	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.768433221064678	2.093296564172711	3.115528470057448	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.76817041758179	2.454573629947461	4.003286400895127	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-B_4	4.75	4.78	4.76886338863117	2.890718311593766	3.354962024334474	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc 13C-B_5	4.75	4.78	4.777430998463101	0.3733640230697567	2.133939678463839	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.62990672051259	1.214294650298873	2.043639766323446	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.63027744320319	2.670685675608504	1.806190020594701	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.630294318460144	3.768094564247085	1.759184802799618	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.630721511425731	4.788653195729867	1.744846268351864	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.62961781988653	2.175754839389473	1.951511157749597	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.629791358836171	3.054923248693738	1.863501537806092	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.630363384105605	1.98650277303915	1.867484112391768	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.630923579665828	1.819892116865623	1.699074931529083	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.643157009764701	1.061675564992241	1.888047668447395	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.643587038290107	2.484722718047387	1.696572283076696	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.643611542152417	3.664750969231374	1.750830787750171	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.644022990069395	4.609234728102082	1.753883800288086	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.642899508337075	1.958909483621026	1.800609991710678	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.643119038757964	2.842737203615545	1.820172014093714	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.643608268826619	1.911702980605933	1.820770416719741	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.644409470036516	2.902797807296194	2.030672112730226	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191860638186512	1.918424533692169	1.697241923485091	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191993592444157	2.158915754565868	1.583499781194159	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191848680704485	1.760278319267504	1.656845440466566	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.192630419956761	2.128131501886938	1.687081300465553	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191852405806234	2.017618174178036	1.707544446273788	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191839279056369	1.303762505795402	1.706069129105123	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.191802492887273	1.976917607336836	1.79608640629745	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bOH-butyrate_1	1.19	1.21	1.192471458901336	1.835674731894241	1.661791291405232	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203629988656537	1.596878416408194	2.307248265047103	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203919472050104	1.76693819932454	2.1152839907906	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203768744615642	1.623752331279456	2.557651212897918	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.204443195735536	1.85371476625384	2.275585400819955	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203714599079629	1.519352795408887	2.28112842010439	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203626960971927	1.525510241697187	2.847795060533083	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.203664059177189	1.705023789815631	2.238262248092187	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
bOH-butyrate_2	1.19	1.21	1.204293541912226	1.746106153189637	2.29593248138628	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.511756582548334	19.44812286996309	1.959647263859658	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.512232080719191	21.00189167324442	1.909069343276407	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.517279677051315	17.77826807130688	1.954199520332923	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.512609624972169	19.41172158458203	1.973521165223562	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.511456893739636	19.18882606995602	2.055671709694187	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.511649842804795	18.57030677396568	2.071250083552083	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.512326506311258	17.9145345029254	2.045136659366753	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.512926149588818	24.37780572223055	2.10492821946279	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.516679752503451	21.77333582216109	2.337545732051966	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.517164213476428	21.77942146697469	1.943696343312472	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.52902376562505	24.24737014385973	2.049995429307164	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.517617637303811	19.81368073707842	1.979006524852502	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.516409480819567	19.26617741762212	2.019527598583244	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.516655151091558	19.41623218814726	2.141277811852909	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.517287509620156	19.37322258993232	2.185296515724455	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.517853035362959	25.2372550645857	2.023526073817888	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.52846000809158	27.9402676095333	2.026089617193938	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.52891861370375	30.19917068778586	1.926688166890572	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.533944857540682	24.45615602212319	1.864533248904314	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.529320234643097	27.4112688856572	2.031413850709779	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.528164156833068	27.23225798670654	2.059961628380633	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.528371083375355	26.3008836252802	2.191736330195461	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.529048104028804	26.11783308085814	2.082540397266337	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.529613221760155	34.50595461094916	2.102637345393206	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.533332344063256	30.5455278977557	2.239427904451655	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.533824514605294	30.5691126864448	1.870594490123333	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.534256559482515	27.76305186475319	1.917905890286104	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.533056658635866	26.99899171528207	1.970869599557368	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.533294814649804	26.94940179738267	2.067543522395825	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.533962967860818	25.81726691237876	1.972400883193762	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.534504580706369	34.62686069489808	1.96841009235894	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.040470283813274	9.918514458622875	1.88811117731406	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.040854139434647	10.89657327677189	1.898463480715928	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.04084206848869	8.71487304589285	1.954275658234268	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.041324002069618	9.662002945274034	1.939371733547599	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.040278689597655	9.993555294887742	2.064792596715733	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.040399054324635	9.371211414246302	1.967314181424471	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.040863871941029	9.454127139534759	2.046451141833264	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.041447634788254	12.42145304354143	1.936866247403001	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045342473058009	23.00915273301002	2.286785918784667	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045704736902835	23.59605226909261	2.048354003549344	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045721645375463	18.86599759861063	2.128971079244909	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.046187083148748	20.96874796646224	2.121243618136718	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045144004406064	21.34644848872696	2.139208089154644	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045311069892485	20.74168450163744	2.239264162995631	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.045716936020018	20.49256738593418	2.200717970362911	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.046323694061595	27.18785478239082	2.177569727491417	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050237429655667	10.85848287045038	2.280206470664552	1_MDA231_12C14NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050612382450124	10.67101574644362	1.954471703994731	2_MDA231_13C15NGln_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050634994446368	8.370693952657303	1.992438450371791	3_MDA231_13C15NGln_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.051098264365182	9.327136195964878	2.019320263336203	4_MDA231_13C15NGln_shCTL_rep3-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050043657862597	9.48983883706497	1.984339252780243	5_MDA231_12C14NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050238837395042	9.27003134762552	2.041669227650746	6_MDA231_13C15NGln_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.050634979567271	9.66442780231159	2.245415609920702	7_MDA231_13C15NGln_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.051252369161236	12.15032099788109	2.025853370418528	8_MDA231_13C15NGln_shP4HA1_rep3-cells-polar_NMR_A
EXTENDED_METABOLITE_END
#END
