#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
ST:STUDY_TYPE                    	isotope tracer
ST:STUDY_SUMMARY                 	control versus knockdown
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           	-	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A	protocol.id:13CGlc_shCTL	lineage_1=2_MDA231_13CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2007; plate_with_media_weight%units=g; protocol.id=13CGlc_shCTL; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=2_MDA231_13CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage2']; replicate=1; replicate%type=analytical; sample_split_ratio=0.3151500571359835; type=polar; weight=0.524; weight%units=g; lineage_4=2_MDA231_13CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.2752; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A	protocol.id:13CGlc_shCTL	lineage_1=3_MDA231_13CGlc_shCTL_rep2; cell_type=MDA231; plate_with_media_weight=19.2521; plate_with_media_weight%units=g; protocol.id=13CGlc_shCTL; replicate=2; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=3_MDA231_13CGlc_shCTL_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage3']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31763800047382157; type=polar; weight=0.5363; weight%units=g; lineage_4=3_MDA231_13CGlc_shCTL_rep2-cells-protein; dry_weight=0.000500000000000167; dry_weight%units=g; protein_weight=0.35200000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A	protocol.id:13CGlc_shP4HA1	lineage_1=5_MDA231_13CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.0997; plate_with_media_weight%units=g; protocol.id=13CGlc_shP4HA1; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=5_MDA231_13CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage5']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31159147869674186; type=polar; weight=0.4973000000000001; weight%units=g; lineage_4=5_MDA231_13CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.0006999999999999229; dry_weight%units=g; protein_weight=0.48300000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A	protocol.id:13CGlc_shP4HA1	lineage_1=6_MDA231_13CGlc_shP4HA1_rep2; cell_type=MDA231; plate_with_media_weight=19.595; plate_with_media_weight%units=g; protocol.id=13CGlc_shP4HA1; replicate=2; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=6_MDA231_13CGlc_shP4HA1_rep2-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage6']; replicate=1; replicate%type=analytical; sample_split_ratio=0.29163071613459896; type=polar; weight=0.47320000000000007; weight%units=g; lineage_4=6_MDA231_13CGlc_shP4HA1_rep2-cells-protein; dry_weight=0.0005999999999999339; dry_weight%units=g; protein_weight=0.45480000000000004; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A	protocol.id:12CGlc_shCTL	lineage_1=1_MDA231_12CGlc_shCTL_rep1; cell_type=MDA231; plate_with_media_weight=19.2778; plate_with_media_weight%units=g; protocol.id=12CGlc_shCTL; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=1_MDA231_12CGlc_shCTL_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage1']; replicate=1; replicate%type=analytical; sample_split_ratio=0.3314398469265725; type=polar; weight=0.5542999999999998; weight%units=g; lineage_4=1_MDA231_12CGlc_shCTL_rep1-cells-protein; dry_weight=0.00039999999999995595; dry_weight%units=g; protein_weight=0.3296; protein_weight%units=mg; protocol.id=protein_extraction; type=protein
SUBJECT_SAMPLE_FACTORS           	-	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A	protocol.id:12CGlc_shP4HA1	lineage_1=4_MDA231_12CGlc_shP4HA1_rep1; cell_type=MDA231; plate_with_media_weight=19.3624; plate_with_media_weight%units=g; protocol.id=12CGlc_shP4HA1; replicate=1; species=Homo sapiens; species_type=Animal; taxonomy_id=9606; lineage_2=4_MDA231_12CGlc_shP4HA1_rep1-cells; cell_type=MDA231; protocol.id=cell_quench_collection; lineage_3=4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A; protocol.id=['polar_extraction', 'NMR_file_storage4']; replicate=1; replicate%type=analytical; sample_split_ratio=0.31238390092879265; type=polar; weight=0.5045000000000002; weight%units=g; lineage_4=4_MDA231_12CGlc_shP4HA1_rep1-cells-protein; dry_weight=0.000700000000000145; dry_weight%units=g; protein_weight=0.5268; 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 glucose and infected with empty vector.
TR:TREATMENT_SUMMARY             	Cells grown in unlabeled glucose and infected with shP4HA1 lentivirus.
TR:TREATMENT_SUMMARY             	Cells grown in labeled glucose and infected with empty vector.
TR:TREATMENT_SUMMARY             	Cells grown in labeled glucose and infected with shP4HA1 lentivirus.
TR:TREATMENT_PROTOCOL_ID         	12CGlc_shCTL
TR:TREATMENT_PROTOCOL_ID         	12CGlc_shP4HA1
TR:TREATMENT_PROTOCOL_ID         	13CGlc_shCTL
TR:TREATMENT_PROTOCOL_ID         	13CGlc_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	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Factors	protocol.id:13CGlc_shCTL	protocol.id:13CGlc_shCTL	protocol.id:13CGlc_shP4HA1	protocol.id:13CGlc_shP4HA1	protocol.id:12CGlc_shCTL	protocol.id:12CGlc_shP4HA1
AXP-1' 13C-B_1	2.596096	31.125029	264.107359	394.5543223880822		
AXP-1'_1			7.997472106654662		44.513065	951.073169581168
AXP-1'_2			36.98026377232832		76.293418	
AXP-1'_3			16.09034457130463		45.482777	
AXP-1'_4					141.352843	
AXP-2_1	889.9835282902629	930.4582687231696	1187.467482354894	1100.773275169527	915.7542745106042	1071.294023103497
Ace-2_1	118.1431029317587	96.01149955997293	132.1404799148079	184.766398422823	137.0072170937532	248.2342141757224
Ala-3_1	38.35820432470904	40.3951996338326	59.77701962394921	55.227264275778	81.81880769384959	122.5996250091091
Ala-3_2	41.49958277946407	40.69281125820962	58.02824722178804	54.31165646249888	83.37068848641633	110.0680605574987
CXP-6_1	163.811091910607	169.1207820739873	194.5819816783375	170.2859189642973	233.8263811477111	200.4855899345935
Creat-P_1	34.43914333333333	35.29986918289155	76.19629822931952	71.17276837499334	50.4389059166183	88.82101794282663
Creat_1	52.29483200000001	58.8410594435836	101.1925845865184	97.49937032209398	97.80118164279553	155.2165095562999
DSS_1	3471.199784939369	3198.328548303632	2834.299451116919	3111.856488386936	3536.024907219886	3283.178722033432
For_1	535.8185096522539	519.0449010375233	521.5455305316182	538.6980602187131	593.5810649541492	684.4471343350857
Fum_1	41.03765105204326	33.38033081600858	63.6393613693743	55.97513103382101	61.58879909555955	101.602888706042
GSH+GSSG-3_1	202.9223342987169	249.9581704798834	144.9497003370674	43.68036996382811	355.5703221721415	57.7938870657829
GSH+GSSG-3_2	271.5742494533557	405.7832134469112	204.5583315225047	253.8715747331161	560.3734814515119	552.5783771284287
GSH+GSSG-3_3	504.279125799212	488.9142526185491	341.3075179713389	283.0562983853696	696.7590129191651	541.626716995598
GSH+GSSG-3_4	226.0410107587751	141.2767440220767	89.14686635663215	55.5214840651731	358.889452603465	179.7504907090849
GSH+GSSG-3_5						177.7861189078102
GSH+GSSG-4_1	22.02958675318756	22.9781500323796	16.57977	14.17663741354227	31.777806	33.95504275
GSH+GSSG-4_10						17.68702975
GSH+GSSG-4_2	51.76863922226921	62.7638202044667	40.54161175	42.67025320616438	90.644818	3.82772825
GSH+GSSG-4_3	54.76670662786301	37.51995889253904	23.71296	28.6109715330831	22.70443225	75.9676975
GSH+GSSG-4_4	117.0977917915356	147.2685368186547	124.27140625	112.3418161284865	255.4561955	29.094612
GSH+GSSG-4_5	25.46339402148713	29.97957343919427	41.7231005	43.25930191553076	34.7186455	205.57770375
GSH+GSSG-4_6	117.1646434766371	128.0787013026763	97.68235625	87.09120516984821	231.26393375	46.5128075
GSH+GSSG-4_7	36.37207173864405	43.48086733306467	49.296347	34.69161148607468	51.159976	181.68760825
GSH+GSSG-4_8	49.30617874722925	55.17853510709242	48.99421225	43.43332289651077	77.782817	55.0484035
GSH+GSSG-4_9	10.50322877388289	14.34835562568552	14.38533	9.471863038104598	19.32404025	70.99844775
GSH_1	148.2373843964816	163.1481175506223	166.922531	127.548036	206.7816517171629	303.8147579924005
GSH_2	443.8454009873519	503.7782520021543	384.04555	417.003436	631.7737947493515	476.6623243463786
GSH_3	132.9349880373722	160.1893224946794	92.791707	114.167822	176.5106911837802	209.3768888362503
Gln+Glu-2_1	95.97547133333335	142.1593955708347	182.3269509232398	136.6241904665148	215.0749983886276	227.8486911234761
Gln+Glu-2_10		124.4028911593659	6.279470796710271			
Gln+Glu-2_2	106.551267139308	19.34499490607234	139.5873265906834	129.9037016108527	170.4016438021616	169.1522242567181
Gln+Glu-2_3	146.612116723755	121.2812085338506	210.9714841397207	175.3608648994179	296.1934557109851	365.6460816397105
Gln+Glu-2_4	73.08745486081898	144.8907128231474	108.1706959438437	141.0348979659386	434.1412396775663	420.9837637981087
Gln+Glu-2_5	235.544952603532	105.933054862308	288.2252326762241	255.2590435885125	1172.095899119533	179.0878280351444
Gln+Glu-2_6	203.5896529856128	256.5939483692588	263.7409077526979	252.3441823036294	300.0782012511083	1077.633084488472
Gln+Glu-2_7	879.7474761785069	339.6092375094717	658.5190618655782	651.7049686014242		438.5386783530625
Gln+Glu-2_8	212.6547254063759	873.0636624531422	262.4449043339338	172.5677080816668		69.25490211063152
Gln+Glu-2_9	112.8435349831898	315.0841067327255	212.7864545474323	233.4626923456164		110.4273742877464
Gln-3_1	347.9639940213021	448.7848058727282	649.8988269181965	394.9695884741417	491.7449238043123	240.248363678115
Gln-3_2	1288.107668745564	31.909677501978	3015.34216670704	16.85978332309601		58.04193937659402
Gln-3_3		319.7742781012307				
Gln-4_1	134.4622346098116	177.232053964388	186.6301374266242	185.8644079523967	118.9035425700607	119.4017739270985
Gln-4_2	449.454322138576	532.011791171617	615.3942202195161	587.033865760296	328.8048728461795	353.6308970867223
Gln-4_3	424.3355339111085	500.8283077370233	663.0490264195562	608.7086732003054	292.780213030136	334.8459017825539
Gln-4_4	124.027276341686	133.3749230847213	204.9917187197507	156.9299066246911	79.31105163101029	89.32680836522543
Glu-3-a_1	74.67009758962783	120.4706319514963	166.5984943078066	188.0855521504989	235.6616231868691	477.4022671901872
Glu-3-a_10		271.481960659975		513.9087902537264	350.4634973191524	
Glu-3-a_11		462.2655356240905		36.52545247076829		
Glu-3-a_12		55.20132851208097		205.2850225995155		
Glu-3-a_13		181.5084237344408				
Glu-3-a_2	360.9326375259268	30.90295062127333	30.48070753989225	41.93553497620665	163.7932162193203	762.1922893691291
Glu-3-a_3	498.4168615824748	114.9696997330732	644.6569879888318	453.6950906547904	627.3214827111653	267.3665758144394
Glu-3-a_4	424.0345273674891	47.79999342552315	695.1492102704035	223.840352441711	820.4366288188514	864.4348903617177
Glu-3-a_5	488.6529587574421	266.0240858260353	868.0820920059358	665.0209753155277	396.2646212584817	100.3405410744432
Glu-3-a_6	338.4538224933967	735.5496505655015	790.0431400628866	137.9867316754496	572.0379565738182	458.1844811865886
Glu-3-a_7	189.4637175000863	625.3901781660107	415.2162035124481	368.669710472494	254.1032017903013	
Glu-3-a_8		326.2179398449769	73.10794660586016	355.6958592954723	635.3768864275994	
Glu-3-a_9		322.7139764858943	293.9230314841138	331.858763097018	101.5456520947123	
Glu-3-b_1	90.1838883118484	92.46059398268285	83.485767218336	65.74044371060026	71.89309367607426	126.3133284299438
Glu-3-b_2	25.08421245972893	61.08480145995073	335.3287737303459	82.43412325007277	291.2663671347436	183.992218711059
Glu-3-b_3	184.8089900394458	485.6649483779355	260.7767061039823	343.2240578588987	258.8479672343561	270.0440355906148
Glu-3-b_4	164.8778395647997	352.3580617366248	363.0108708292159	212.0045306088913	316.5242276392401	272.4942434148256
Glu-3-b_5	216.2049719599429	332.231385858688	304.1195321343878	310.7448848491504	260.8741359970126	590.3686262222361
Glu-3-b_6	285.9487552301053	376.3207089030768	330.4833222174128	307.9572972146443	319.0098279904603	371.0014756747806
Glu-3-b_7	233.7466396560714			305.8948044766182		
Glu-4_1	22.84508314158467	23.97508578129079	330.1561804819614	317.33566991308	399.3298192470282	502.2810896408057
Glu-4_2	26.90215705215736	36.77469198292303	294.7813603022086	264.8452863464063	325.8582405773386	449.8612656116315
Glu-4_3	221.0211642792752	241.7037629374333	303.9575428380758	313.2416399192041	342.9545592043502	492.6914036495664
Glu-4_4	202.8009372051731	269.3709800456722	235.7153887386241	174.2782200238586	272.4528226077957	328.5266199667391
Glu-4_5	187.2527045997039	214.0122538258951	706.8586060309556	592.6740044784382	635.802653537076	1040.018129370698
Glu-4_6	147.6955958492969	156.3496301098593	235.2713431569076	212.8996364586521	283.0250359566596	355.0792774194842
Glu-4_7	422.1565808425315	445.2862107425011	291.0210361848021	242.3617435951236	285.1021260889081	431.4197136112937
Glu-4_8	144.5477933776341	186.771838313798				
Glu-4_9	181.712839231941	209.7221429070223				
Gly_1	332.0526503206616	911.6600074064237	514.3697546094252	469.804036185453	538.2961501002031	689.699597517191
Ile_1	58.11260849593061	68.0767840234692	82.20268068668186	58.62485041556521	79.72866977413649	92.39235272805608
Ile_2	57.59091396534746	71.45727377321192	79.80668392375755	71.82083886729625	80.58582842591609	91.0864606244338
Itaconate-3_1	65.87563894451498	69.886845	83.389155	64.3115485	353.4242740455933	332.6524885
Lac-2_1	55.8993887347584	88.19122321632646	111.938955	100.291958	607.1019452758525	745.9078431951862
Lac-2_2	210.3142586655231	246.699932793853	371.033376	323.080609	1866.346802912941	2386.216615272831
Lac-2_3	159.8953831232773	174.8017589527985	267.854045	218.727653	2137.096335919246	2725.738624151108
Lac-2_4	107.1916114799225	108.9273120884196	175.424617	123.845772	413.4832794337163	804.4786508870006
Lac-3_1	445.5016395931862	409.4828072110033	674.9816753458622	518.3010754311292	3091.927556937058	3621.229349335215
Lac-3_2	334.4310390921773	376.087348977755	608.0353221336476	472.1484115997598	2559.958483942284	3519.621792219037
Lac13C-A_1	517.8021366666667	466.249794	524.8484606445493	451.1861446306093		
Lac13C-A_2	913.685732519008	945.7868301131184	1352.26212043394	1146.795956249804		
Lac13C-A_3	255.9563015797849	320.5525023762232	505.2421840345781	434.7011867484152		
Lac13C-A_4	294.7519502653827	350.0261290784513	470.4489494305815	405.844086187612		
Lac13C-A_5	760.0063328516185	829.9681287386449	1284.778766245488	1065.750983500291		
Lac13C-A_6	323.6074613333333	452.9228033333333	593.9229608892223	449.2834303361787		
Lac13C-B_1	448.8310393333334	370.6563028398734	435.2224752740783	462.3505447959279		
Lac13C-B_2	676.6277985620775	743.7980442650477	1122.335964726807	936.0090705993757		
Lac13C-B_3	310.289803285428	376.806643304019	564.8100949234216	472.8468748526688		
Lac13C-B_4	306.4581962327313	344.5391805664371	494.9451262598496	413.6788209275919		
Lac13C-B_5	707.4506889062735	773.8208065709858	1177.091507901333	965.292122021201		
Lac13C-B_6	381.2505473333333	335.2052341686073	553.6841975470462	420.1211775263576		
Me-His A_1	49.27155557558161	48.47324678840216	57.4454364545898	52.83539274376655	53.99680780577039	62.72914106972058
NAD+-A1' 13C-A_1	58.34663537170684	49.17172892624288	52.77511912337701	62.17931781464676		
NAD+-A1' 13C-B_1		167.2673627143724	28.58260853414864	54.40383668797838		
NAD+-A1'_1	26.27177853212579	38.39058899558579	42.39140460772319	30.44336489610917	108.7438573784086	129.0399752422772
NAD+-A1'_2	30.05161361003777	27.453916639724	43.93464036656268	42.68610435269205	86.38792039707187	100.8566186105028
NAD+-N1' 13C-A_1	75.83335681893573	112.5690735661372	218.221830874735	174.190027265473		
NAD+-N1' 13C-B_1	120.7612625104887	135.3475039724993	164.3617542976085	61.96395030271056		
NAD+-N1'_1	21.317535	21.317535	21.317535	21.317535	175.5023478886721	154.997375
NAD+-N1'_2	12.55681	12.55681	12.55681	12.55681	148.1493881528145	135.670998
NAD-N2_1	173.3814862821755	213.7210321692332	253.9304007491504	208.4272747008046	230.0881008739349	231.6340931749911
NAD-N6_1	108.139149	142.3182569903991	201.4053652169648	140.0451073240835	117.3685605345521	111.0480628603564
NAD-N6_2	183.8257531237528	68.100736	194.7535577938987	111.8490554965686	99.15294340502017	127.6064994570552
NADP-N2_1	8.809095	5.651429	81.10788177061205	85.57603365588159	3.965833	61.52213754029098
P-Cho A_1	4592.906304084747	5339.86949145221	5692.014443783507	5126.90673553729	5910.10029819202	5772.551858383965
P-Cho B_1	154.9862745059444	203.3766944757103	184.0096528435247	206.2888291750629	230.756367764976	233.8059293641754
P-Cho B_2	274.5848508002036	293.8608410667944	280.3565851852981	287.5510021299274	284.7587309917232	207.3453357886095
P-Cho B_3	745.9675689757811	816.4464717580591	980.1609845614518	815.1371526380235	929.4191441501638	927.8414127078918
P-Cho B_4	786.1584840042667	919.3448854423453	845.2903520303403	918.0300695365355	1057.202643808422	1044.846550133702
P-Cho B_5	1069.299090513973	1126.154081530671	1229.827529751125	966.2555920779843	1093.908401602597	1082.028535499544
P-Cho B_6	641.9390717569955	863.2490351276676	903.0944590057765	853.984964767842	901.2698174692696	899.0650157115658
P-Cho B_7	738.3630142354287	801.055870502708	966.9523294533003	791.110408108226	905.2478872726773	988.8002317499894
P-Cho B_8	279.5325231100487	289.254917588646	291.5751647038378	253.0082192824849	204.993040167584	244.5208479116438
P-Cho B_9	138.3009152430216	165.3386101764443	235.9389939819583	145.9128323308967	201.5382005554857	208.2810428032777
Phe-2,6_1	63.27264383674454	77.42830489967693	68.65330802696971	66.833317667268	84.14942116260472	84.29197544681978
Phe-2,6_2	42.6343360777698	37.15437399002097	47.34354902599122	42.7731620243835	45.59383613989843	39.17392983149316
Phe-3,5_1	27.03489944729729	35.2909717460788	34.9641425260769	37.80332478794209	40.93657619032957	40.83335253634509
Phe-3,5_2	31.09020779499928	45.27377022731905	50.939744909418	49.24990747589565	54.1101530887805	62.3827211548984
Phe-3,5_3	2.299320088780303	13.9751573161287	10.995287	16.32734302898137	16.00847485973635	17.40209783861098
Succinate-2,3_1	38.9179348896055	35.4964705	48.85540893176886	45.02711793247062	110.5919921324059	112.2554557064756
Tau-1 (SCH2)_1	415.0954034885528	475.6103626104656	597.0057518418005	576.4298300701553	614.6603100382898	761.6108902566052
Tau-1 (SCH2)_2	791.7193785350863	916.1731570115636	1462.649706289829	1251.379534475227	1435.935263426272	2064.644853767781
Tau-1 (SCH2)_3	437.4900917878413	508.6238803388858	722.1855605721652	651.9102503627162	752.7151042919638	1024.096628567474
Tau-2 (NCH2)_1	460.0494886108131	545.1358198593294	782.0618356621295	718.8195314309953	891.811259209871	1188.744850637491
Tau-2 (NCH2)_2	776.4479502999126	939.1536571177213	1354.936155345872	1197.144201670045	1344.092760206045	1887.403148138447
Tau-2 (NCH2)_3	389.0845065901611	429.138548331655	634.8956570461852	537.5230468567645	591.0439539591837	870.884524160898
Tris_1	1113.441654241079	1173.01648757101	1221.503544374464	927.8524082208856	1104.624197384466	1031.229136997002
Trp-4_1						4.640639376957789
Trp-4_2						2.547096792205207
Tyr-2,6_1	47.32389287695047	47.99950735208917	56.08508829687914	48.028053261894	80.90454834154357	70.05737874464161
Tyr-2,6_2	47.16580886919242	51.45049996226312	57.71584948120022	48.23526166461097	74.824885261508	72.3711315795321
Tyr-3,5_1	33.97570646127387	52.98868543767966	56.22959841834118	49.61766328339278	57.97104994327231	57.20113606273591
Tyr-3,5_2	44.27209127289385	34.97310672225044	58.07126084720498	39.47620322060772	66.9855072826139	68.03905460858294
UXP-1' 13C-A_1	266.6384107816457	500.006268401284	410.9337522503881	403.5305754120155		
UXP-1' 13C-B_1	288.9171167561103	320.3259948242397	444.0984516919171	347.2298731945422		
UXP-1'_1	55.95273305506832	54.53984577314154	67.927772630974	54.53704004158165	485.1668836004345	134.8216868620146
UXP-1'_2						147.7291200588985
UXP-1'_3						436.5717855734534
UXP-5_1	32.42218775661811	37.85551783142803	36.71934081946064	30.4987804232739	36.11876243066335	71.66676432824845
UXP-5_2	23.49472107696892	33.44627041375241	29.33619455182515	35.38381741836645	71.21432818733958	65.28634161997422
UXP-5_3	39.22279220258457	51.26574117956596		46.89710663083275	35.80568807855688	90.46620223742308
UXP-6_1	14.24269	20.513796	14.24269	14.24269	14.24269	14.24269
UXP-6_2	22.291045	29.407395	19.492914	19.492914	19.492914	19.492914
Val-B_1	65.61073028546782	74.63039675232076	87.97884055667754	79.6265927291932	103.4583966520841	104.8027043782354
Val-B_2	65.80648842529301	74.05059713638664	89.90787307531177	83.38259640474855	101.1905616825693	100.9806685875463
aGlc 13C-A_1					289.62988	
aGlc 13C-B_1		927.1752571428573	578.8700057142858	1677.309828571429		469.2646857142857
aGlc 13C-B_2						276.8649885714286
aGlc_1			323.8127485714286		232.2847686367299	315.7009415337147
aGlc_2			294.1863714285715		289.4087757128967	341.2391664572341
bGlc 13C-A_1	164.7373753846154	216.1520299378677	655.9307134993859	533.137802248938		
bGlc 13C-A_2	1573.304049230769	116.1836842388269	726.6521921657979	836.7107184280264		
bGlc 13C-A_3	479.0692061538462	663.2426492734537	424.6202368550076	532.8986668887038		
bGlc 13C-A_4	2414.600766153846	326.9437371469451				
bGlc_1					161.371253356976	234.7293428164322
bGlc_2					185.2080567142865	241.1856495967749
m-Ins-1,3_1	45.00220363754014	62.00410128189053	314.4653847836365	277.2851336120585	107.2023798926953	384.9336433738706
m-Ins-1,3_2	65.24697685254402	78.52463425072007	298.8125706543923	252.4981018363263	119.6427397910128	363.6827745191974
m-Ins-1,3_3	66.18498503303223	85.09849413250714	357.7053299386635	360.6569822504136	212.128128634602	637.7608423251403
m-Ins-1,3_4	62.4023427514287	57.99768452843967	405.1388551265065	367.6292577972081	144.883971027127	604.9181939423538
m-Ins-2?_1	47.37746855397554	60.969294	272.0541557929056	296.6818421016442	76.33656325166417	345.698310598822
m-Ins-2?_2	171.1614976582416	184.755657	801.2179080930529	697.5748291001405	283.0777939449887	1071.583716750818
m-Ins-2?_3	57.75692927124847	78.203353	392.2884622452016	318.7854785248776	83.02712576875292	388.7472336788607
pyruvate-3_1	30.08510682807963	45.36510129	45.36510129	35.3018843217639	45.36510129470517	45.36510129
pyruvate-3_2				45.36510129		
NMR_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	base_inchi	isotopic_inchi	peak_description	peak_pattern	proton_count	representative_inchi	transient_peak
AXP-1' 13C-B_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/i7H,10+1H/fC10H12N5O7P/h11H2/q-2; 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/i7H,10+1H/fC10H12N5O10P2/h11H2/q-3; InChI=1/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/i7H,10+1H/fC10H12N5O13P3/h11H2/q-4	[1H31:C10]HResonance + [1H31:13C10]J1CH + [1H31:1H30]J3HH; [1H35:13C10]HResonance + [1H35:13C10]J1CH + [1H35:1H34]J3HH; [1H39:13C10]HResonance + [1H39:13C10]J1CH + [1H39:1H38]J3HH	multiplets	0.5	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
AXP-1'_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/i7H,10H/fC10H12N5O7P/h11H2/q-2; 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/i7H,10H/fC10H12N5O10P2/h11H2/q-3; InChI=1/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/i7H,10H/fC10H12N5O13P3/h11H2/q-4	[1H31:C10]HResonance + [1H31:1H30]J3HH; [1H35:C10]HResonance + [1H35:1H34]J3HH; [1H39:C10]HResonance + [1H39:1H38]J3HH	doublets	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
AXP-1'_2	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/i7H,10H/fC10H12N5O7P/h11H2/q-2; 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/i7H,10H/fC10H12N5O10P2/h11H2/q-3; InChI=1/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/i7H,10H/fC10H12N5O13P3/h11H2/q-4	[1H31:C10]HResonance + [1H31:1H30]J3HH; [1H35:C10]HResonance + [1H35:1H34]J3HH; [1H39:C10]HResonance + [1H39:1H38]J3HH	doublets	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	2
AXP-1'_3	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/i7H,10H/fC10H12N5O7P/h11H2/q-2; 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/i7H,10H/fC10H12N5O10P2/h11H2/q-3; InChI=1/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/i7H,10H/fC10H12N5O13P3/h11H2/q-4	[1H31:C10]HResonance + [1H31:1H30]J3HH; [1H35:C10]HResonance + [1H35:1H34]J3HH; [1H39:C10]HResonance + [1H39:1H38]J3HH	doublets	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	3
AXP-1'_4	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/i7H,10H/fC10H12N5O7P/h11H2/q-2; 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/i7H,10H/fC10H12N5O10P2/h11H2/q-3; InChI=1/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/i7H,10H/fC10H12N5O13P3/h11H2/q-4	[1H31:C10]HResonance + [1H31:1H30]J3HH; [1H35:C10]HResonance + [1H35:1H34]J3HH; [1H39:C10]HResonance + [1H39:1H38]J3HH	doublets	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	4
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
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
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-3_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/i1H2,2H2,5H/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	5
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_10	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	10
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+GSSG-4_9	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	9
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
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_10	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	10
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+Glu-2_9	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	9
Gln-3_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/i1H2,2H2,3H/f/h6-8H/b7-4+	[1H11,1H12:C1]HResonance + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	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-3_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/i1H2,2H2,3H/f/h6-8H/b7-4+	[1H11,1H12:C1]HResonance + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	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-3_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/i1H2,2H2,3H/f/h6-8H/b7-4+	[1H11,1H12:C1]HResonance + [1H11,1H12:1H13,1H14]J3HH + [1H11,1H12:1H15]J3HH	multiplets	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_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_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-a_11	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	11
Glu-3-a_12	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	12
Glu-3-a_13	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	13
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-a_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-a_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-a_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-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_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-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
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_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
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	1
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	2
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	3
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	4
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	5
Lac13C-A_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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	6
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	1
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	2
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	3
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	4
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	5
Lac13C-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/i1+1H3/fC3H5O3/q-1	[1H7,1H8,1H9:C1]HResonance + [1H7,1H8,1H9:13C1]J1CH	ddd	1.5	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/p-1	6
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
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' 13C-B_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' 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/i15H,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H61:C20]HResonance + [1H61:13C20]J1CH + [1H61:1H59]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+-N1' 13C-B_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,20+1H/fC21H28N7O14P2/h34,36H,22-23H2/q+1	[1H61:C20]HResonance + [1H61:13C20]J1CH + [1H61:1H59]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+-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
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
UXP-1' 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/i7H,8+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/i7H,8+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/i7H,8+1H/fC9H11N2O15P3/h10H/q-4	[1H29:C8]HResonance + [1H29:13C8]J1CH + [1H29:1H28]J3HH; [1H33:13C8]HResonance + [1H33:13C8]J1CH + [1H33:1H32]J3HH; [1H37:13C8]HResonance + [1H37:13C8]J1CH + [1H37:1H36]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-1' 13C-B_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,8+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/i7H,8+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/i7H,8+1H/fC9H11N2O15P3/h10H/q-4	[1H29:C8]HResonance + [1H29:13C8]J1CH + [1H29:1H28]J3HH; [1H33:13C8]HResonance + [1H33:13C8]J1CH + [1H33:1H32]J3HH; [1H37:13C8]HResonance + [1H37:13C8]J1CH + [1H37:1H36]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-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-5_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/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	3
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 13C-A_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	multiplets	0.175	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 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	multiplets	0.175	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 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	multiplets	0.175	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
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-A_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-A_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-A_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-A_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_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
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
pyruvate-3_1	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/i1H3/fC3H3O3/q-1	[1H7,1H8,1H9:C1]HResonance	singlet	3	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	1
pyruvate-3_2	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1/i1H3/fC3H3O3/q-1	[1H7,1H8,1H9:C1]HResonance	singlet	3	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/p-1	2
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-1' 13C-B_1	6.255	6.305	6.29642	0.076184	1.189017	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-1' 13C-B_1	6.255	6.305	6.28608	0.353836	3.069297	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
AXP-1' 13C-B_1	6.255	6.305	6.29648	0.368319	24.691725	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-1' 13C-B_1	6.255	6.305	6.297255419197497	0.3265820591392001	21.02943503610884	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
AXP-1'_1	6.12	6.165	6.15102	0.858724	1.808693	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-1'_1	6.12	6.165	6.161107266192388	1.049019607273595	32.50550505180129	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-1'_1	6.12	6.165	6.147240452596671	0.1414263575570714	1.973119275324097	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-1'_2	6.12	6.165	6.1571	0.934037	2.850061	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-1'_2	6.12	6.165	6.153079748606165	0.2451228361666766	5.264015907712708	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-1'_3	6.12	6.165	6.16524	0.904851	1.753884	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-1'_3	6.12	6.165	6.158602154978129	0.2768494999540514	2.027928144083099	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-1'_4	6.12	6.165	6.17853	1.034345	4.768372	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.256080647361065	2.361917496012798	13.76244035539353	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.2564013455688	2.132900489268785	15.08352647668094	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.257577488643934	2.503334694274578	13.4007576832405	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.25703474271596	3.152158330586122	12.25563736207696	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.25702347209458	3.589561515021516	11.63437654024291	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
AXP-2_1	8.24	8.27	8.257047821278833	3.296199658396921	11.78409132437677	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.909542766593002	8.127465476743001	1.762834951572107	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.90947083138862	6.009523902029012	1.953210044537723	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.910189269659297	5.137384284614726	1.800178009578395	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.909873229615762	14.09218565457543	1.827520725380587	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.909794774626417	7.242773224285192	1.876363487485935	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ace-2_1	1.895	1.915	1.910085860064935	10.624893792677	1.764135756605992	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461932186450476	4.358965874467309	1.964816033950334	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.461934543181653	2.099562519236599	1.938275269866005	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462691553459269	2.495985099978783	1.716399810523503	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462220886891101	5.731182910758041	2.154803859655476	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462211958555314	3.104806618954943	2.015356677463648	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_1	1.455	1.48	1.462502167953475	3.025686286079902	1.915306274495665	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474019464038749	4.357547294077793	1.993600077201609	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.473967763213011	2.089965704803339	2.016944398510364	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474797542427167	2.434848868088785	1.76967800203345	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474277813326534	5.517296042344729	2.041952789059332	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474317874314562	2.953677082260331	2.043077751748235	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ala-3_2	1.455	1.48	1.474562557510681	2.946970085664914	1.914222744354614	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.151703344621184	2.003086376186712	3.966807096655496	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.152024918445214	1.513658460716853	3.807464589364183	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.152434077996126	1.782847774089903	3.309890882341445	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.152154052046459	1.975138498437001	3.557375934114395	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.151927763209116	2.014143489525625	3.370879101552842	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
CXP-6_1	8.145	8.175	8.152160083916373	1.736601603510273	3.43226150964672	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031418202791365	2.21914304093082	2.264532684221071	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.03133	1.434141	2.385839	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.032062737620756	1.817633845578928	2.02897011961797	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031786192109703	4.077928471752883	2.192354750360108	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.031787238221653	3.451321706759584	2.254784475882043	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Creat-P_1	3.02	3.04	3.03206635780752	3.31399231140853	2.190757417910043	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024524254481826	5.571606176774568	1.848927475497087	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.02456	2.972952	1.841294	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.025268932664869	3.892969231709901	1.609394536165499	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024841212883072	8.861208215668764	1.843768711611948	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.024841524284785	5.93929180254672	1.808991529277403	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Creat_1	3.01	3.02	3.025120551161662	5.987863508844802	1.726832760648549	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0003014853037509792	609.8527763709736	1.777544618143651	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.000314026424500478	631.7344398223709	1.776509822036189	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	0.0003399265892612531	653.0429955754751	1.61198428462043	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
DSS_1	-0.02	0.02	4.537639731556854e-05	585.2931517911719	1.808138703932092	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	-0.0001796894061131891	433.8479456301093	2.036885212286596	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
DSS_1	-0.02	0.02	0.0002045887459243444	597.5474475407092	1.710095447452145	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
For_1	8.44	8.45	8.442902098899484	9.283444445498406	2.231011748163928	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.442868150372403	8.905441882670218	2.218266931423778	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443589584360979	9.171643306548292	2.023328706208873	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
For_1	8.44	8.45	8.443223675050382	11.22326709912481	2.127901752468738	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443209542295579	9.014224315035554	2.096010513229174	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
For_1	8.44	8.45	8.443438124538348	9.66523881285821	1.99829414689202	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510149408943676	2.537241999831017	1.732775081179896	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510161817902192	1.533141680189983	1.812446788847938	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510887501312959	1.622045147952192	1.475653144968972	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510489734206917	4.116232400195988	1.73807453461143	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510494928568667	2.538140448497423	1.749730328683172	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Fum_1	6.495	6.525	6.510769072485507	2.433669093615245	1.620151973312788	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.135367686705016	3.608117789473301	3.348821881175064	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.144503647545843	1.984106663869665	3.607054586868628	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.136524409328856	4.869311733549884	3.528893950504027	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.142708713552664	1.76632947912205	2.390135207655371	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.14434804370841	2.286173293887256	4.274730218174163	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_1	2.14	2.17	2.143101738574303	1.318319381575946	2.38548699413473	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.148442365015206	9.877670785226382	3.942036448352124	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.148854486308764	5.576763688227019	3.491909145963195	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.149670800202814	7.763296974938803	3.603576915154171	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.148786410926009	9.307909000060889	4.127909819828306	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.148975142233047	4.590874912268921	3.109443501456936	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_2	2.14	2.17	2.148778358514821	4.500275936954661	3.925652996421455	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.159927543974172	11.44842358576223	4.315374791385723	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.16014194109882	7.155810504968493	4.843796365502876	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.160836162668559	8.240966824270895	4.158495127101277	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.159960872498811	9.330400987377292	4.118901855289125	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.160038332356145	5.916609137405412	4.111105609984697	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_3	2.14	2.17	2.160013730918037	5.188421915290992	3.862583891659663	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.172221067137642	4.102303645337922	3.052557501137779	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.172278949356638	2.511075426938642	3.160759277371343	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.172990741597733	3.012848726051154	3.188968864270486	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.164711356285709	2.015272092998893	6.576850291327271	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.17220451860263	2.360196566897836	2.740443437950134	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-3_4	2.14	2.17	2.172383287995141	1.621657608356836	2.411590225396118	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-3_5	2.14	2.17	2.172376419724129	3.568177378989838	3.365352601969898	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.51564	1.871292	2.410501	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.516102686841291	1.209718135964739	2.611612532313837	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.516638001747853	1.382999345827275	2.382756545521137	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.51621	1.910589	2.521208	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.51611	0.99422	2.457551	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_1	2.49	2.6	2.51618995074078	0.9389560128672294	2.196007555253732	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_10	2.49	2.6	2.57776	1.116016	2.272852	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.52863	4.579998	2.762286	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.528855590881043	2.565380715745079	2.833799078565254	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.529501749855492	3.214240359145012	2.725348044939269	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.52019	0.397798	1.389493	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.52896	2.185342	2.66053	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_2	2.49	2.6	2.529095643000607	2.229825063280847	2.707988588645188	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.53519	1.674156	1.995043	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.5357546314847	1.523744523717617	5.032271822715511	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.537041219133128	1.325397947659785	4.359415143403616	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.52904	3.90875	2.742262	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.53565	1.35572	2.373597	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_3	2.49	2.6	2.535829339250006	1.5626522699365	2.536481065177879	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.54035	10.018756	3.861138	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.540932169077137	5.120340726751933	3.463467551892912	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.541486963074013	6.24839048457088	3.548339798280204	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.53541	2.033195	2.015733	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.54081	4.917168	3.787379	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_4	2.49	2.6	2.540879005958233	4.794567728924129	3.620023245356521	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.54652	2.71078	1.834487	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.546321689382122	1.799574037251877	2.011897385496041	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.54722164234964	2.257927498666977	1.895995341269617	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.54068	8.114706	3.937802	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.5468	2.732223	2.164774	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_5	2.49	2.6	2.547059025332215	2.774847671400517	2.170966299665058	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.55229	9.540978	3.433009	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.552130913305847	5.175030325634365	3.174596895130438	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.552969658291788	6.116576090691888	2.993481003678067	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.54663	3.542431	1.871265	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.55247	4.452432	3.223668	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_6	2.49	2.6	2.55257813364856	4.37341693921895	2.90000200513203	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.5575	2.143686	3.113149	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.556480832898601	1.66508856538762	3.383656619667123	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.557444299822127	1.902358760025407	3.594515536692001	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.5522	7.676221	3.281771	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.55756	2.305648	2.984096	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_7	2.49	2.6	2.557797677139665	2.007371641598365	2.616395032761679	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.56461	4.298927	2.627238	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.564582560074486	2.449714461802902	2.829397888012125	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.565444107201838	2.927298082003537	2.654449677912112	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.55684	2.757217	3.330039	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.56499	2.247875	3.010699	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_8	2.49	2.6	2.565021584171035	2.123165425697506	2.828621461043484	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.57768	1.253631	2.230597	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.577590993561396	0.7389145334429947	2.174120891522873	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.578475221620318	0.9382251034286077	2.193108309817372	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.5647	3.669622	2.752144	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.57787	0.730241	2.586831	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH+GSSG-4_9	2.49	2.6	2.577971007907228	0.5779126068179046	2.350497676910249	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH_1	4.545	4.595	4.551282606625533	2.545147958598108	3.742299710506094	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.55402629382835	1.359852898631733	3.954655900474393	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.554480138312526	1.547117587766212	3.707384936918062	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH_1	4.545	4.595	4.55162925472127	3.90219063155434	3.142674039188387	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.553	1.345298	4.339789	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_1	4.545	4.595	4.55261	1.280231	3.572004	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH_2	4.545	4.595	4.562798975082879	3.713171410669329	6.263920827384028	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.564106353829747	2.614405348927258	6.412687010624294	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.564551089011498	3.05712448903303	6.075441702995027	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH_2	4.545	4.595	4.562697205053767	3.074437045582598	5.936112059924369	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.56316	2.39118	5.675786	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_2	4.545	4.595	4.5626	2.458564	6.197617	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
GSH_3	4.545	4.595	4.573437165189061	1.804586070856754	3.487957441231897	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.574445094435601	1.154391991880253	3.974505126053893	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.574940370379268	1.232674518994213	4.416033876650953	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
GSH_3	4.545	4.595	4.573085528357574	1.778025672300059	4.073622815555168	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.5732	0.922081	3.482473	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
GSH_3	4.545	4.595	4.57316	1.101547	3.617634	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.738713479037452	10.1565093119605	2.296972097432138	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.73864	4.491211	2.231409	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.739539598448518	6.866068268697938	2.196003372038569	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.738529209725019	11.3419651615978	2.185754860366766	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.738877253823628	7.954902112683445	2.382234050840094	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_1	3.73	3.81	3.739057004715285	6.913217107281379	2.137545881601105	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_10	3.73	3.81	3.780940574530862	4.173580367481375	3.656367808382914	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_10	3.73	3.81	3.795282194872793	0.3495088619780128	1.924974518853272	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.746477246277523	8.91864177048942	2.047490013593793	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.746301815063922	5.576327550894121	2.027928144083099	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.743018910677143	1.159503361933118	1.746420512156846	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.746241962927659	10.02853376294472	1.847641570065828	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.74648457767515	7.487537052846337	1.973119275324097	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_2	3.73	3.81	3.746789974270195	7.214732778238931	1.926655819954591	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.750784693400735	10.86661667709694	2.83299377439901	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.750434425567108	6.175621331411086	2.431682819678344	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.747282890099445	6.741843649932625	1.918109631844704	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.750635580146038	12.76815891994836	2.938222078068697	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.750612590960622	8.570412649559586	2.492748868574635	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_3	3.73	3.81	3.75085275470565	7.652994058676554	2.346525958358085	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.758643485683502	15.50352358017447	2.885102562225705	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.754027494079065	3.868761855344549	2.041062488045272	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.751360890362334	7.059908074817733	2.137545881601105	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.758407775696889	15.53980417587879	2.691537578244527	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.753675676847591	5.058402517781429	2.27539869983688	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_4	3.73	3.81	3.7538591614398	5.615572097654197	2.61473238006833	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.76910879218502	32.91992424873617	3.774220286306385	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.758569724983465	8.482217993790844	2.874674306385744	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.755054994941257	5.26682007968717	2.131357735407788	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.763310462683932	7.857165788174902	2.312918092704948	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.758638291321752	10.88375890291868	2.711984343610645	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_5	3.73	3.81	3.758919257010824	10.29309667871138	2.565761433394096	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.779791768953856	7.831303278448888	4.779377887768672	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.76414871772208	6.978016378134188	2.839797771682007	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.759526914147257	10.0103283287439	2.683228968212966	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.769250238753371	28.70885073527851	3.870148710032678	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.763527135020755	10.37466380872791	2.701059907616381	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_6	3.73	3.81	3.763645664194899	10.34671016987164	2.623245045950522	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.76916768083404	23.31034832158291	3.92364323118158	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.765293804708203	10.16228390038197	3.190929034034276	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.777515752606438	10.35977454087599	5.276283183351636	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.769207316336774	20.70231912718243	3.421347606115259	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_7	3.73	3.81	3.769423591045594	20.55924069499086	3.409508752063804	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.775269688943422	7.353815389691057	3.17118170627742	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.769951195911965	26.05157832078861	3.58806347792751	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.783330378875553	3.244497753196528	2.42968010268829	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.774458958599827	7.316167338440909	3.656983658674845	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_8	3.73	3.81	3.774483724189446	5.808272373446242	3.033744968364679	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln+Glu-2_9	3.73	3.81	3.779585383182396	3.777518007325561	3.980140574048819	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln+Glu-2_9	3.73	3.81	3.776167213403445	10.55506604657098	3.318777728458567	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln+Glu-2_9	3.73	3.81	3.795801784753389	4.076826378936607	2.995900260962396	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_9	3.73	3.81	3.778371754604851	5.601053767913965	4.415808360426098	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln+Glu-2_9	3.73	3.81	3.778215943564264	6.048151669370339	4.393805936731725	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.131378341615978	6.451081924268058	5.076129712020117	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.131868288789058	5.778907865159081	4.303224896261746	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.124068060956391	6.624990601575857	2.301972487878113	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.130766518759946	5.524186371738722	2.971069414112679	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.131664039385523	7.980781411177444	5.31771254907936	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-3_1	2.125	2.145	2.131773076930954	6.930742476788857	3.976819660402624	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-3_2	2.125	2.145	2.13241657662274	7.67403387199823	10.32966139830726	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-3_2	2.125	2.145	2.129132638267561	1.469349567208451	1.601730030229839	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-3_2	2.125	2.145	2.136076622359556	1.886399766419606	2.227339649033379	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-3_2	2.125	2.145	2.132782101845194	9.364140333284302	20.16473083227195	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-3_2	2.125	2.145	2.134998211879601	0.8073669913852131	1.990676694393745	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-3_3	2.125	2.145	2.132415120950687	7.066986527385805	3.266360797225231	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.421556125675533	2.926095515892628	3.255270516759722	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.421935523055532	3.209945655685181	3.295203931895269	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.422696869481839	4.088247131817583	3.418688214952295	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.421606360364887	2.771372791683705	3.344275261236566	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.421971188092571	3.914440878834161	3.564299107257486	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_1	2.415	2.475	2.422110853750016	4.167204836850932	3.431485692240388	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.433650385201976	6.87921284246536	3.524366469964607	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.433883503841892	7.892713404003135	3.989024125781062	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.434682215668738	9.400729485796052	3.963386857228083	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.433810048543658	7.452228571500672	3.499013339993893	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.434045724722525	10.57761880644001	4.064786307244207	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_2	2.415	2.475	2.434174813983903	10.41692990328102	3.906083131924484	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.446585830389069	6.123305402443163	3.525635124773585	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.446768267933406	7.266429090941009	4.124832867862513	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.447522330878011	8.9329641064265	3.937217197125115	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.446687970798168	6.787705220069676	3.584645450642414	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.446859649239019	10.19744617769894	4.489685427173918	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_3	2.415	2.475	2.447042411850247	9.707881783021845	4.333011274826173	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.459599150412804	1.991335968445489	3.02234450499473	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.459533966445026	2.668595664697664	3.454036887288588	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.460291297103188	3.151808299927915	3.296991416074692	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.459756700474337	2.257274470102478	3.06741581677605	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.459608540704101	3.738713404921053	3.911843612009632	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gln-4_4	2.415	2.475	2.459776741467355	3.49296645436753	3.409306901508494	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.015592228716888	2.984123576870154	2.697828765713638	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.015722880697977	1.16367136297164	2.265608970799962	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.005194039084035	1.713715715804895	2.520007235741306	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.051806266999801	6.886679649757812	2.466721874648489	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.016023350299442	2.335557959465888	2.596121805889225	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_1	2.01	2.08	2.016202689548246	2.4368878179954	2.726363093913565	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_10	2.01	2.08	2.077018088589038	5.025403084762174	2.530034383044731	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_10	2.01	2.08	2.058534731523214	3.549107777091802	2.375295000903634	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_10	2.01	2.08	2.06588923399601	6.606346996346926	2.951545384250479	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_11	2.01	2.08	2.066160821998801	5.707134961817721	2.994880836009044	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_11	2.01	2.08	2.072570898860716	0.8056920044969601	1.695042266369154	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_12	2.01	2.08	2.072688890658793	1.13435716517905	1.777381333003541	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_12	2.01	2.08	2.077664330728692	3.204923677200556	2.296498505105928	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_13	2.01	2.08	2.077841890133468	3.092149201361407	2.265825075887911	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.022330266382341	3.452520106538771	1.839571014316424	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.02757978257096	2.705398788100918	4.623462033487645	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.009749710177236	0.6996957336626084	1.742102290744229	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.05451996825807	8.962740103039879	2.981879714746178	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.022543773525983	0.7251522336306876	1.549699245698165	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_2	2.01	2.08	2.022842804468105	0.9249175855189573	1.647527725943148	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.027489707439835	5.309637111273798	4.014880011826395	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.040363340379699	5.010198684056004	3.471112895750097	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.016516684509798	1.781860304305471	2.368173655846478	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.057977413038814	3.495110801554111	2.599521514697508	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.027951374638281	4.497393421109455	4.83995311578532	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_3	2.01	2.08	2.027805834233293	3.92377593340367	3.975694538474734	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.040297332858873	8.281536820278852	3.448313364547912	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.052078910927133	3.725075397970424	3.971889106356019	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.022957360719467	1.077331935035563	1.683461170058636	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.065826833616414	10.93339264797293	2.846030019628051	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.040620009226342	7.596971531785028	3.233723256781158	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_4	2.01	2.08	2.033444370766465	1.134030235926689	7.532311646336167	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.051607784585522	5.278587143843619	2.671702137048897	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.056502001849512	3.310085082871565	5.806322914444514	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.02810619734522	2.835995509550945	3.218108697566102	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.072434161395193	1.944811089638696	1.845607872727535	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.052993935898195	6.206044593620264	4.877434601137712	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_5	2.01	2.08	2.040881896878342	7.35388656851952	3.184804042571394	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.054367728363045	6.557382941058371	3.082108843937431	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.065567265829656	4.358438453643499	2.863108263546237	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.032111810522078	1.63635768968933	15.054839566165	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.077467253663049	6.531136105692958	2.515233072803154	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.057005078984318	3.427651273509246	8.46572803580698	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_6	2.01	2.08	2.046298596471697	1.563854785989068	3.319422659753251	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_7	2.01	2.08	2.057863657653223	3.029331770201516	2.636306587308029	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_7	2.01	2.08	2.077106767242289	2.797511379992843	2.483521899488026	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_7	2.01	2.08	2.041277003842154	5.741124774159722	3.654952440529418	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_7	2.01	2.08	2.065788210890027	6.344137916022548	2.68242179469345	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_7	2.01	2.08	2.052109722863369	5.015577099146535	2.600163196859981	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_8	2.01	2.08	2.065529910938314	7.672605718000862	2.969033684593098	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_8	2.01	2.08	2.052390568675694	4.121582334856224	2.716257410321615	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_8	2.01	2.08	2.072178499347114	1.345755069121809	2.001213083210641	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_8	2.01	2.08	2.054757600616078	4.683926251695527	2.655775596210795	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-a_9	2.01	2.08	2.071907279877298	1.732297629176885	2.006400259222353	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-a_9	2.01	2.08	2.055000750050924	4.025541271871798	2.787479122822189	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-a_9	2.01	2.08	2.077442019102793	4.077604989110832	2.576175750106927	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-a_9	2.01	2.08	2.058426050665333	3.90782607586681	2.658510937588219	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.099097504684716	1.570236317184766	1.655149599253746	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.091338138697725	1.394272694809617	2.256899369671726	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.091888933161424	1.565929017918027	2.027928144083099	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.091536915137572	2.141272775397613	2.023712077255484	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.099484540221328	1.532043190583821	1.901395208398324	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_1	2.09	2.125	2.091610212946223	1.245547922115159	1.828353638508123	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.104315399636183	3.797978119154152	3.152816578044606	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.099483070707382	0.5523234021685706	1.584666901718985	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.099737101398612	1.360163204999491	1.629206434713724	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.099811979855517	3.257875805403334	2.041655962994136	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.104731554732342	3.926754116797709	3.14392708656717	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_2	2.09	2.125	2.09970403839147	1.554344959971852	1.887663114004984	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.111527580429348	3.578059863210559	2.768492173335589	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.10507474226174	2.506903635720197	2.650918294714355	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.105389957437604	3.880416031050792	4.335103777650314	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.104542166884217	4.083695651467382	2.774667037466354	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.111796722090455	3.354782736323265	2.915572721815772	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_3	2.09	2.125	2.104996330423845	3.452661758892859	3.415213173494957	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.116667385535297	4.313285356427247	2.565940553216297	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.111336387206463	1.942232071009008	2.958204359440953	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.112020690880118	3.510584167908027	3.539794563135829	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.112554579495518	4.437011762674427	2.39914990206917	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.117044714649405	4.72444836862505	2.681016488890072	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_4	2.09	2.125	2.112087520091976	2.994797844781664	2.716852624429217	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.120233829348684	2.90526285182552	2.960672098434255	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.117109299885244	3.062033177997917	2.546347532721189	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.117775109149662	4.535919973140068	2.599426843351071	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.117318140083767	5.689516430379158	3.377272778390473	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.120405351505884	3.455779079233304	2.97986138216082	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_5	2.09	2.125	2.117247279890888	4.204314529072603	2.610717921238196	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.123480049371466	5.20363326618493	2.126782956803863	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.120444546694958	3.293239108262114	2.967637844634782	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.121226050891576	4.597012413757702	2.781824271511394	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.124060420408625	5.302735140973965	2.519813530658519	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.12360898820579	5.418052532081342	2.130610392782234	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-3-b_6	2.09	2.125	2.12061308185259	3.542841653627877	2.970610491171651	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-3-b_7	2.09	2.125	2.123292727620344	3.681283009633628	2.195895793918766	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-3-b_7	2.09	2.125	2.123919095534672	5.309251114966813	2.01034130178348	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.32441389407859	10.61295216596843	2.630825700432129	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.298487831803631	0.6649733738524567	2.463457512428684	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.299019163374511	0.7126723482196968	2.356781356637115	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.324820257018791	13.78919722131528	2.630825700432129	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.324688489817684	8.61808123432071	2.67343608226397	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_1	2.315	2.37	2.324865606244909	8.148441545915126	2.755200122265206	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.330719204165927	9.016384071038724	2.55624934967169	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.30981582968771	0.7089172656302988	2.73196588061903	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.310235223608074	0.9368332984989436	2.760913504804504	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.331053545163053	11.70966318343844	2.749458501233886	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.330880648904097	7.654163889305142	2.711984343610645	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_2	2.315	2.37	2.331094630309826	6.993978388789938	2.695252445690453	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.335513929452248	9.439438427193465	2.53891410879948	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.324656779415887	5.862768470495415	2.630825700432129	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.325231131467363	6.990583467871306	2.434851666829109	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.336100312473628	12.86904471861526	2.694661338912645	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.335831362918537	7.745541642022654	2.7414772609904	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_3	2.315	2.37	2.336105245520143	7.902027514581056	2.788424391252655	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.338080721873417	8.538680675246045	2.280916456847738	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.330988153721018	5.237239282297448	2.703391700314314	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.331559910160775	6.523155164592645	2.873094313378682	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.338538572036017	10.10808733330363	2.285174004024571	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.338345590039851	6.727716278200002	2.419129210317172	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_4	2.315	2.37	2.338637129477391	5.518082222073486	2.204021899104439	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.343826118703896	13.59368892242592	3.523478816790589	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.335757826026501	5.239860133752118	2.503061398889819	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.336465141589141	6.288562107405335	2.406896677183524	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.344244705157384	19.3196445459465	3.862390238346483	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.344124577762787	12.25185636155267	4.095591881787467	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_5	2.315	2.37	2.344196960099369	10.97416885390969	3.858695584167299	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.349276039603238	7.404891555366168	2.56714694392613	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.338329723412929	4.907079270001853	2.174247898105498	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.338973742261381	5.435587040488199	2.057160467444198	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.349724974044037	9.446051913989802	2.587022016773656	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.349567244124043	6.186939586446585	2.590070983211791	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_6	2.315	2.37	2.349715233828876	5.570653166182462	2.610226223837667	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.357043801323869	8.487752401874774	2.401384967396991	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.344147960088443	8.219871132809846	3.860751375180524	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.344637366832885	9.25402780614733	3.664481152917028	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.357483537987203	11.8603355566931	2.591728657329306	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.357301540057764	7.640928647587112	2.657903417624168	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Glu-4_7	2.315	2.37	2.357436113191475	6.735927854545608	2.573837991436801	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.349587772248443	4.046544991736907	2.474973683783051	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_8	2.315	2.37	2.350125036539566	5.066662272271864	2.480137577151456	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Glu-4_9	2.315	2.37	2.357292931624876	5.029651580352399	2.521207962914124	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Glu-4_9	2.315	2.37	2.357863836190607	5.983327830238857	2.41594686934791	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548159068771148	18.77513052514282	1.993912240190117	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548004381882484	11.79573881934128	1.957855692439591	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548897505527167	37.06646700826619	1.733871266817511	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548090568826348	23.95564311208343	1.97207618282855	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548278525799326	19.46020170733961	1.895329297174571	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Gly_1	3.54	3.56	3.548568280428012	19.6020148715312	1.749573116849153	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9953426475887008	3.6390932738581	2.293366937472451	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9954467410039908	2.62446978570553	2.301972487878113	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9961379962581165	3.159345424223575	2.215788840090193	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9958107030394617	4.192101236601957	2.301972487878113	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9956966328411204	3.447719656925944	2.466399094155121	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ile_1	0.99	1.015	0.9959181391475194	3.054748490536206	2.111106576869813	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007050955758105	3.857197070317613	2.24716361911911	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007101346690615	2.711803675496002	2.24716361911911	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007736774635014	3.330471479038706	2.272426596706997	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007445798744308	4.202047156996717	2.301972487878113	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007367103442559	3.532162606761918	2.411590225396118	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Ile_2	0.99	1.015	1.007620616487979	3.43766558807997	2.24716361911911	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.135514362704598	10.98786014619833	2.301972487878113	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.13648549098581	1.815259567427145	2.466399094155121	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.13758	2.224567	2.192355	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.13415	9.754223	2.428868	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.13446	2.420845	2.461145	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Itaconate-3_1	3.13	3.155	3.1343	2.196562	2.153879	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.09016945032482	5.849704276503597	3.659649739604504	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.090296971631459	0.6733626822331377	2.97977150726837	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.090926123523801	0.9281475797693796	3.503159380546107	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.090318564054717	7.949609271969577	3.36407743754636	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.09066	1.290457	3.135464	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_1	4.08	4.13	4.09088	1.220064	3.046489	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.101604066477161	17.34830780638815	3.721687653910691	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.101357091831088	2.201575722284012	3.363456790012228	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.102143517935479	2.753355750822991	3.14997637916123	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.101769899538942	23.93533514669431	3.468667921191027	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.10167	4.086681	3.197183	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_2	4.08	4.13	4.10187	3.576021	3.180509	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.11306754561646	16.9963843732265	4.232645315272029	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.11312673088334	1.632799098417253	3.427622799208866	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.114015334213108	2.015123244686572	3.040242018291708	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.113192562740638	24.02836719590706	3.904194553056628	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.11348	2.938053	3.176884	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_3	4.08	4.13	4.11372	2.468895	3.052072	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.124797583419229	5.352672704432273	2.74341873529931	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.124461264285062	1.319383018884182	2.776438421159964	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.125336262799386	1.577589460199619	2.409204980631954	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.124820774241027	9.150794098871083	3.05537661848326	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.12499	2.369266	2.576017	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-2_4	4.08	4.13	4.12517	1.909049	2.273115	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.314018649055914	118.5510842609765	2.667716566245034	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.313640078325192	16.34302541272395	2.902864841144536	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.314682082773763	17.96015625516368	2.347852915725197	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.314365824491732	157.8022917903035	2.402121340111079	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.31406751529542	25.97503183657285	2.687296676691039	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_1	1.3	1.34	1.314511217556925	22.60981894690365	2.36020627812572	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.325512556404989	116.7671685557458	2.384953688946831	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.325477701923981	14.74439282106834	2.372578558509048	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.326214422687361	18.08486283263067	2.176836052843115	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.325847965829894	158.8863511414988	2.420683805662479	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.32574283114499	25.06170015995089	2.539630274149961	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac-3_2	1.3	1.34	1.326045753220178	22.26004822172217	2.219961379879133	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_1	1.19	1.24	1.19786	7.181539	3.539811	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_1	1.19	1.24	1.19845	8.535404	2.859017	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_1	1.19	1.24	1.197894404064789	10.85834182512898	2.555362624356379	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_1	1.19	1.24	1.198135063380064	10.12383037986136	2.374098326029096	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_2	1.19	1.24	1.204538054723188	15.41104972006659	2.995889330769555	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_2	1.19	1.24	1.205261849867504	18.57137623699935	2.629624973259311	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_2	1.19	1.24	1.204854481266922	24.50411195407035	2.835300021742016	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_2	1.19	1.24	1.205080578403158	22.13978379235259	2.675379170912101	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_3	1.19	1.24	1.209105144341137	6.111754253196748	2.27638951709513	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_3	1.19	1.24	1.209777484652183	7.813234767585582	2.206813547257259	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_3	1.19	1.24	1.209404163968536	11.17272692756041	2.422817751296674	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_3	1.19	1.24	1.209665059164792	10.34432017755366	2.276920400928382	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_4	1.19	1.24	1.211666824253668	6.505169837481561	2.445952264621842	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_4	1.19	1.24	1.212385322291029	8.036096553007708	2.363364065120819	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_4	1.19	1.24	1.211953030872407	10.73277801162812	2.353164765905983	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_4	1.19	1.24	1.212252164464887	9.799413303019845	2.251960635515105	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_5	1.19	1.24	1.216094673562037	13.6118451098431	2.870153769750365	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_5	1.19	1.24	1.216848392630927	16.23390598941952	2.629624973259311	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_5	1.19	1.24	1.216377292621394	23.51239017693106	2.828622309708923	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_5	1.19	1.24	1.216663186144259	20.51971360649388	2.675379170912101	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-A_6	1.19	1.24	1.22319	6.431872	2.630826	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-A_6	1.19	1.24	1.22381	8.521828	2.70913	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-A_6	1.19	1.24	1.223524233951428	11.88193421509203	2.61616536742011	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-A_6	1.19	1.24	1.223770149214572	9.982058351086142	2.379849690937216	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_1	1.408	1.45	1.41075	7.556149	3.108884	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_1	1.408	1.45	1.41134605536279	8.04494758288451	2.428092744496593	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_1	1.408	1.45	1.410927905126013	10.67373775181011	2.25495361220355	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_1	1.408	1.45	1.411187669490371	10.07815216222452	2.411590225396118	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_2	1.408	1.45	1.41773876037878	12.80938149689823	2.76053603223236	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_2	1.408	1.45	1.418454435863952	15.44811396799947	2.520007235741306	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_2	1.408	1.45	1.418011308925336	21.58285404083504	2.683952425614713	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_2	1.408	1.45	1.418279289314176	19.09352019931286	2.565761433394096	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_3	1.408	1.45	1.422214937681162	6.450632999963669	2.551070883322863	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_3	1.408	1.45	1.422923311759706	8.110970475960574	2.431464599603621	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_3	1.408	1.45	1.422520241088458	11.25037716138394	2.627589929086197	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_3	1.408	1.45	1.422735147396514	10.3075595182808	2.408162460117164	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_4	1.408	1.45	1.424756877457094	6.375051059907948	2.563284581592741	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_4	1.408	1.45	1.425521158210074	7.725531765209196	2.385822646810193	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_4	1.408	1.45	1.425048175489045	10.36781864378699	2.498572068789388	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_4	1.408	1.45	1.425339750652501	9.618165883309914	2.325855082276466	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_5	1.408	1.45	1.429229805579192	13.05321566914795	2.788362650607922	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_5	1.408	1.45	1.429968480371261	15.61645656634011	2.576150657854634	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_5	1.408	1.45	1.429537281128793	22.4150836039035	2.746894102179915	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_5	1.408	1.45	1.429795791151603	19.68642635955115	2.561126233767165	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Lac13C-B_6	1.408	1.45	1.43614	7.336148	2.794861	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Lac13C-B_6	1.408	1.45	1.437038285967054	7.807908428128142	2.302079689928076	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Lac13C-B_6	1.408	1.45	1.436637759204548	11.52169112616279	2.527814498702637	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Lac13C-B_6	1.408	1.45	1.436884995197393	9.822122586001182	2.30031375769989	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.051629797262633	0.4159727854239673	4.666021675879207	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.053014663709231	0.2831359553294101	6.036843400286941	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.054298145460012	0.3800073428997788	5.048901377273916	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.048633383810401	0.4686020260523874	4.670852363905456	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.050347552139821	0.4368536780873217	4.588286184300766	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Me-His A_1	7.03	7.07	7.050137197927758	0.4157334769922653	4.878830628673433	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1' 13C-A_1	5.87	5.9	5.879523257367614	0.3316484082924132	3.06929665050415	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-A1' 13C-A_1	5.87	5.9	5.880646771246103	0.3556164253141748	2.266166504461877	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-A1' 13C-A_1	5.87	5.9	5.879943187419742	0.3502237097396624	2.417389580289798	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1' 13C-A_1	5.87	5.9	5.880152841355283	0.3160654610794915	3.432178599189263	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1' 13C-B_1	6.15	6.175	6.161149827181607	0.5971107061135124	9.774337095178652	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-A1' 13C-B_1	6.15	6.175	6.166220764742561	0.2156911588935259	2.311907655800618	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1' 13C-B_1	6.15	6.175	6.156676321014028	0.4440327965156907	4.27509176320221	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018501373465029	1.261952391043795	3.014487781745148	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018610659827025	0.2984320989488513	2.856959657956035	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018845366801977	0.4259988265582151	3.132000234148021	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.019303932442728	1.406105542805377	3.118556388715404	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.018627506453611	0.4458862306276179	3.014487781745148	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_1	6.01	6.045	6.019206594069861	0.3505270534725964	3.113850120984123	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028463735818857	1.096142010458306	2.905612956668624	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028755254459402	0.2921770635698944	3.346253045045512	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.02932159215618	0.3166749180941254	3.288365089113843	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.029348828710817	1.324522494342158	2.740443437950134	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028828644206125	0.4509717276899672	2.997680866291771	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-A1'_2	6.01	6.045	6.028839791794137	0.3601384629429653	4.135689987480065	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1' 13C-A_1	5.91	5.94	5.919535090004512	0.3771641746557846	3.507767600576172	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1' 13C-A_1	5.91	5.94	5.920468173624694	0.6073194744856256	3.233723256781158	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-N1' 13C-A_1	5.91	5.94	5.920196791631908	0.5399488900766798	8.960802489026815	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1' 13C-A_1	5.91	5.94	5.923187277390281	0.3259401591997317	9.323658959871773	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1' 13C-B_1	6.205	6.235	6.210613873387717	0.3031510521832056	9.43299897474092	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1' 13C-B_1	6.205	6.235	6.208990823076259	0.3530914953273564	7.008642963904393	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-N1' 13C-B_1	6.205	6.235	6.210398720933718	0.4164504232298434	9.405831658120007	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1' 13C-B_1	6.205	6.235	6.207394138432059	0.3793026532375742	2.85006117546814	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.064000320190643	1.334513059829785	4.783326622054523	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.06286	0.223011	3.335354	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.06286	0.223011	3.335354	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.06413	1.470776	4.106957	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.06286	0.223011	3.335354	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_1	6.055	6.085	6.06286	0.223011	3.335354	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.073034110627254	1.483678724393958	3.532031025693685	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.0734	0.170211	2.574085	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.0734	0.170211	2.574085	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.07336	1.645804	3.184251	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.0734	0.170211	2.574085	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD+-N1'_2	6.055	6.085	6.0734	0.170211	2.574085	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.322291634730352	1.875774002232324	4.584346411868308	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.32262498337039	1.174998935778669	6.681742212542677	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.323467265233498	1.401336183199596	6.192173119847914	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.32353167826905	2.075588616151224	4.382229519533991	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.323462406655363	1.524993330805644	7.352243124057289	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N2_1	9.31	9.34	9.323393214245005	1.315233154868315	7.038154868196528	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.118986320136946	0.9280608324913757	4.540921220580238	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.11973	0.655196	5.758942	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.12200904298579	0.8016162830572664	7.762567492754759	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.120737795658295	1.019898262985452	4.363476873280487	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.122303262114176	0.8670677303023885	8.104924498674794	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_1	9.12	9.15	9.12339135151665	0.7292504430417508	9.153369120822761	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.12930557920398	0.8868705604960565	4.111818835093987	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.129392388998898	0.7396105878620344	8.672298057466437	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.13159	0.539247	4.406513	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.131015994482958	1.052696130220354	4.537170279940224	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.128081396265767	0.9161964138538914	9.008163410927413	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NAD-N6_2	9.12	9.15	9.129961627691495	0.6039569655464664	6.461856183710641	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.28831	0.076507	1.808693	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.28612	0.157988	1.945535	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.28613	0.084764	2.326375	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.286105510913359	0.5948181313354823	3.628775839220712	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.285574026847646	0.6658240165974034	4.76810900972257	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
NADP-N2_1	9.275	9.3	9.286154691373184	0.5934876781374715	5.257318169793863	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.213558864165543	778.126959002086	2.505305337172938	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.213575458590475	641.2881733535875	2.4397471060442	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.214318283956491	795.8577675603154	2.287208684491483	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.21395371711318	808.6429431951225	2.454568388692934	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.214009783961226	799.1966818496015	2.443294419452508	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho A_1	3.205	3.22	3.214209705064433	758.1549280401358	2.293448712905657	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135579337622795	6.16834637946627	2.66730071664408	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135854122904109	4.216320504479013	2.690585176986024	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.136647602113241	5.720514819053068	2.549310054757237	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135829858411584	6.461013642814569	2.565055057921326	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.135836546345809	5.578632762245983	2.365208452953432	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_1	4.125	4.175	4.136017863136466	5.854999262759233	2.479165835383423	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.140177244221939	6.98538684967643	2.827811415033484	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.14045760198959	6.271241874147528	3.013855939632178	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.141212278900278	7.794523781043689	2.630952988571796	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.140416790717209	6.320101491399472	2.333318496351432	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.14029448669999	7.043526322013738	2.708943575329543	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_2	4.125	4.175	4.140534269799585	7.420615048029476	2.687966327070686	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.144648079611039	17.53611317957376	3.608130272120011	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.145021563261964	14.94873113190961	3.446193783128661	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.145703766257362	18.14386232310839	3.13350634769029	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.144922417173696	18.32106357231191	3.434881062026262	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.14491301532473	19.16100177140551	3.476613773394599	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_3	4.125	4.175	4.145072023376007	17.49729086441915	3.192986804638918	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.149076147806667	18.10086655270522	3.969502867347742	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.149409311760129	14.73819816740292	3.718122983223088	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.15010409356582	18.11336909637825	3.537843752385863	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.149347478829207	18.51800430448558	3.824211546388986	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.149310870043199	17.23955906058348	3.44325448718242	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_4	4.125	4.175	4.149538915646605	17.55134287659781	3.639137646684173	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.153036920877135	20.42336947249519	3.794403035408382	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.153461191782052	19.24173779266227	3.927906687745129	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.154083642434868	21.62436356013421	3.679699767460132	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.15334984887319	21.52915099789105	3.608513312184306	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.153245490481245	23.13795557243181	3.758391456460644	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_5	4.125	4.175	4.153421164115891	19.73218891733614	3.4444739031627	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.15692712046699	16.61616470075046	3.763029258547014	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.157320226712144	13.20769966532695	3.422443510527911	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.157941122565242	17.06730530037256	3.529653726803495	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.15723963044394	17.19116860664494	3.623673994011836	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.157108857370298	17.70204872409018	3.580778203966471	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_6	4.125	4.175	4.157235082944508	16.83816336587768	3.559734114217595	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.161252713096216	17.40003413872251	3.569084335620411	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.161553488550022	14.90090062036905	3.456594542303082	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.162275111215346	17.30485128480536	3.219786104956217	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.16149916781718	19.06474231872365	3.524965460567476	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.161483010108842	19.37554976921391	3.450476133624928	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_7	4.125	4.175	4.161659722107133	16.95223371827619	3.240630305108469	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.165792517703848	5.896837891217441	2.519984512243803	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.16608247957654	6.460154475108313	2.989800831014751	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.166757232927846	7.626902355771457	2.660290446665582	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.166054937684335	6.644795590175269	2.567418372796533	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.165962404113314	7.71884179413845	2.667182457765741	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_8	4.125	4.175	4.16618782808713	7.069559704777051	2.55307470469567	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.17007172203953	4.871471976340371	2.928859528452898	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.170551149261034	3.906559921676222	2.548374072662245	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.171171203018603	4.815623822051291	2.483228916454236	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.170441418380066	5.409677284103666	2.721820390102074	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.170398874385888	5.685920772330193	2.872950897062597	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
P-Cho B_9	4.125	4.175	4.170560101010785	4.565183806309367	2.365190638848997	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308019717151436	1.649780897676195	3.697945808855263	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308270608923335	1.339693843294626	3.516341629524268	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308800176761977	1.489692358134967	3.727003075612183	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308316968991265	1.685760687047418	3.687411899402486	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308372679685071	1.510649791325906	3.454432895015134	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_1	7.3	7.335	7.308619251797548	1.497599323784857	3.38335171888425	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320402567955662	1.213335113021491	3.293330784540041	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320048363948675	0.7866654931945695	3.828440062246878	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320662466723959	1.006670826866258	2.80861471535959	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320834304655193	1.221161287071414	2.98198120138505	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320759633072106	1.079386423912376	3.696117684550519	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-2,6_2	7.3	7.335	7.320369903542624	0.9928323629498009	3.312876829162847	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.402920004806209	0.9159810303215823	2.956845547427331	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.403140999426451	0.6195100903828965	2.97977150726837	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.403636498554223	0.7963511532067388	2.994715680231459	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.403010946134613	0.9646190561350464	2.911979391351423	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.402943419154302	0.8267001493796144	2.935613429800687	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_1	7.395	7.44	7.40347304702443	0.8424113253317692	3.140852748068968	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.415195679645945	1.225525622634404	3.110120158512899	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.415535379365421	0.8003869369825972	2.685634569191131	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.416060342857273	1.02072797578352	2.989411543558023	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.415530185003671	1.363724609231493	3.123949260613233	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.415626760671035	1.148944147953687	3.006902229576194	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_2	7.395	7.44	7.415730173275287	1.112120523923527	3.090398756490281	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.427605249068805	0.3538563711595374	3.243990161106217	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.427146296333503	0.09029602845121115	1.777017651993367	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.428609656148143	0.3361679247533793	3.194649581483642	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.427632755420205	0.417672241849358	3.256588479708526	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.42743	0.170114	2.255259	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Phe-3,5_3	7.395	7.44	7.428132691368332	0.3755397469292771	3.130524508411903	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.395692897581637	5.453559327711266	2.703679169875855	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.396002344791393	1.937678473837261	2.724618164026466	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.39673	2.073269	2.319536	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.396061010322087	6.317258711110639	2.447422278055619	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.396190415479061	2.850016740556035	2.265797990814275	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Succinate-2,3_1	2.384	2.414	2.396263327920032	2.591567969038295	2.361490393789172	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.238617764628429	19.19201261429304	2.25465339085788	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.238589548376083	12.02813485711656	2.404017569173411	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.239607405079394	15.24017076369629	2.1829176391314	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.238299597656919	25.80674101894964	2.116199324194368	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.238587281074951	19.25487411927345	2.211785969690996	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_1	3.23	3.275	3.238777878942202	18.7854041500155	2.17445991749905	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.24970214932144	43.06898867521436	2.344748759731412	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.249705997568387	24.70586768031152	2.295545195326067	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.250694636879353	31.64834187101408	2.082737012842102	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.249399719778983	63.95790536561755	2.303594815131495	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.249735800359807	45.40147949034856	2.310079426987591	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_2	3.23	3.275	3.249950395134455	42.68711204137274	2.137545881601105	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.260724633746363	25.05293489896259	2.137545881601105	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.260742161206359	14.26227700359445	2.176899940327449	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.261765759646164	18.35716124947518	1.973119275324097	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.260370211229856	35.36292812284002	2.087351390555571	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.260701557033435	24.97410297611667	2.087204123662522	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-1 (SCH2)_3	3.23	3.275	3.26088728092558	23.4776801712245	2.014031226995519	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.400179919248349	26.62944412528046	2.285814776179923	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.400661941946552	14.9875243591395	2.148799720652899	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.401559303147402	19.91816988647445	1.936618749927152	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.399732174261615	35.84610138324273	2.25384458616033	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.399875285482895	25.09713110192754	2.188079181316136	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_1	3.39	3.435	3.399979149834577	23.97835171452588	2.082737012842102	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.411211761740725	40.76992667625187	2.30064848724677	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.411712904191857	23.99884801458897	2.290307869408726	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.412604398204805	31.46701569974029	2.110181292127785	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.410761901056298	57.32560130732783	2.297613706084325	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.410956078435717	41.65107069614623	2.294074630129953	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_2	3.39	3.435	3.411033637608995	39.08242885190171	2.189258999497416	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.422177518414354	19.5923524110991	2.154310159372321	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.422695415350645	11.91142555169492	2.281370066554361	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.423592515537585	14.90032799727943	2.034083149378844	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.421762164863395	28.80965729640802	2.1510151259866	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.421983142140598	20.50317964392065	2.20116656186467	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tau-2 (NCH2)_3	3.39	3.435	3.422052752446481	19.10373185506899	2.027928144083099	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tris_1	3.695	3.74	3.708805116807564	95.89440069417559	2.411590225396118	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.709904014295679	98.90776360012171	2.356781356637115	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.711187348030107	112.0148233951314	2.192354750360107	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tris_1	3.695	3.74	3.706728515371498	88.23748126999757	2.4436514340901	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.707448247380833	101.0342105964405	2.519569383387878	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tris_1	3.695	3.74	3.707348778356545	88.93640206522768	2.227012154017793	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Trp-4_1	7.51	7.55	7.52227532984182	0.1120703898112115	1.444833822758478	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Trp-4_2	7.51	7.55	7.535737386066433	0.07598342460857402	1.169654367420209	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172471959829514	1.806401168721372	2.93645600348037	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172646503318627	1.110031778192691	2.897492340853047	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.173388347640735	1.280577902485479	2.561795977125369	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172585168011054	1.789059371313895	2.685634569191131	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.17255248773895	1.370752466447158	2.855284113765047	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_1	7.165	7.195	7.172889866358624	1.330260120825993	2.640636685623635	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186466969019169	1.649889526681234	3.034930996478086	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186377601436999	0.9768501850660579	3.197212240578375	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.187183284389716	1.274873500044755	2.740312849548985	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186464957152125	1.70065507188852	2.85006117546814	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186497747720876	1.306420368331519	2.973403460497153	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-2,6_2	7.165	7.195	7.186871541200814	1.14778336644632	2.840438415202651	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.877169201777718	1.695110187352241	2.386570067167489	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.87729814522255	1.063020605484716	2.229329164844513	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.877924537325521	1.354810215156307	2.472183735515741	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.877051113793468	1.758516095228081	2.228957873602346	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.877079810996638	1.279893827853762	2.863011169691085	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_1	6.87	6.91	6.877452152401636	1.335224606645989	2.523303440698725	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.891011879505303	1.794738873588258	2.483845295712557	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.89120689693371	1.149443726511818	2.536729211826954	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.892083787574751	1.291925162477991	1.915658078868774	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.891017219228613	1.945504741083816	2.336826281659489	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.891042443573945	1.45354965490096	2.564312218644474	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Tyr-3,5_2	6.87	6.91	6.891440305101139	1.296406128386513	2.185525690134423	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-1' 13C-A_1	5.82	5.85	5.836194093509514	0.4007245284269675	12.57730523810525	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-1' 13C-A_1	5.82	5.85	5.836279954672754	0.5062915976967302	17.22961982337277	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-1' 13C-A_1	5.82	5.85	5.837890140227382	0.6561618029217698	12.28893427474357	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-1' 13C-A_1	5.82	5.85	5.836831943585461	0.5809983418463984	14.38658860325284	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-1' 13C-B_1	6.11	6.13	6.122768560304409	0.4421426733754115	11.87150162306993	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-1' 13C-B_1	6.11	6.13	6.12044459403445	0.5666529318385423	12.98062176515008	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-1' 13C-B_1	6.11	6.13	6.121169249277189	0.7343584328948701	13.27237054134863	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-1' 13C-B_1	6.11	6.13	6.121074389788654	0.6374189789017064	11.8296320508037	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.981250463177562	1.708071805213865	9.91096601003767	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975851280341165	0.4888506168309966	3.5218655579956	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.976360509489628	0.6033219152037554	2.91955941263407	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975139990624276	1.446535235786522	3.540610241890474	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975959318180649	0.6405620813071617	3.511927450690389	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_1	5.97	5.99	5.975987020998668	0.5251504412096727	3.22086069581654	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-1'_2	5.97	5.99	5.980633174009092	1.531179282021883	3.459128222312335	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-1'_3	5.97	5.99	5.987243228999356	1.774344594073868	7.837217149583873	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.961832261267702	0.565804452239004	2.227396137117673	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.952717065330913	0.4640957709373133	2.48614737637836	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.953263588616777	0.6263528134836949	2.181135366851882	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.952948624019987	1.057949453517473	2.301972487878113	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.952702063205539	0.5565775808088731	2.301972487878113	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_1	5.95	5.97	5.953251726937144	0.5000326249856429	2.272359357819412	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.965693235801915	0.9463181809305913	2.582351625344009	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.961978140772539	0.3593424540605112	2.281354237133792	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.96259695443915	0.5258709167795653	2.191154023187289	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.962233536451186	0.9644896891681487	2.413672368144054	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.962078758086784	0.4953897363635679	2.059896259826266	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_2	5.95	5.97	5.962312799554381	0.5001354789076757	2.483795377350877	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-5_3	5.95	5.97	5.974387751627772	0.542225411041919	2.687145204515182	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_3	5.95	5.97	5.965853951852256	0.5476131979486707	2.54130055719635	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-5_3	5.95	5.97	5.966680007125008	0.7358749188417839	2.461488428942163	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-5_3	5.95	5.97	5.966223298550257	1.210982459521274	2.594852457480361	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-5_3	5.95	5.97	5.966175753313292	0.6116340701193587	2.675379170912101	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85213	0.240057	2.070179	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85213	0.240057	2.070179	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85298	0.320902	2.172307	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85213	0.240057	2.070179	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85213	0.240057	2.070179	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_1	7.85	7.89	7.85213	0.240057	2.070179	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86274	0.206803	3.288902	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86462	0.283984	3.253697	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86489	0.321733	2.958478	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86274	0.206803	3.288902	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86274	0.206803	3.288902	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
UXP-6_2	7.85	7.89	7.86274	0.206803	3.288902	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.026982116977186	4.889766619105798	2.192354750360107	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027055992737981	3.166756466210321	2.192354750360107	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027780862079646	3.959265516013727	1.973119275324097	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027369294565252	5.079943018316038	2.177164747877818	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027335083876467	4.18394212805797	2.214836599537878	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Val-B_1	1.02	1.045	1.027581438653702	4.146586365615904	2.027928144083099	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.038728906904478	4.899338923468313	2.161995266884913	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.038786002439332	3.136234765048127	2.192354750360107	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.0395288681078	3.972269154007772	1.951381184977942	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039093953442423	5.024866420568012	2.137545881601105	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039055355590379	4.292784726844378	2.192354750360107	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
Val-B_2	1.02	1.045	1.039313398873269	4.19019123232277	2.082737012842102	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
aGlc 13C-A_1	5.05	5.105	5.35444	0.435217	4.175437	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
aGlc 13C-B_1	5.33	5.39	5.36138	0.44271	16.033349	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
aGlc 13C-B_1	5.33	5.39	5.34292	0.351334	7.470623	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc 13C-B_1	5.33	5.39	5.35799	0.423406	7.583385	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc 13C-B_1	5.33	5.39	5.35981	0.70553	14.916353	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
aGlc 13C-B_2	5.33	5.39	5.35443	0.528638	3.223618	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.220561612889324	1.216151139614678	2.363832013124072	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.22064260547144	1.664968053242304	2.395616890866681	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc_1	5.205	5.235	5.22029	1.07688	3.672194	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.226797384192153	1.298458850901921	2.696116794961419	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.22703929686439	1.806679909265107	2.375981284144113	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
aGlc_2	5.205	5.235	5.22686	0.963966	3.727003	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-A_1	4.45	4.52	4.4684	0.511174	3.382665	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-A_1	4.45	4.52	4.469035415731067	0.7504667230991904	3.450447585976018	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-A_1	4.45	4.52	4.468937158380756	2.76200534806635	2.693070819255884	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-A_1	4.45	4.52	4.469278631467529	2.469568815427597	2.585482947935036	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-A_2	4.45	4.52	4.4772	2.855429	6.248211	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-A_2	4.45	4.52	4.477972506801732	0.3581202536304202	4.383785864433431	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-A_2	4.45	4.52	4.494661934013077	1.710321706350716	4.950610234427909	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-A_2	4.45	4.52	4.494495551060844	1.976274881552245	4.903023509919801	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-A_3	4.45	4.52	4.49419	0.792036	6.348768	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-A_3	4.45	4.52	4.494748266433856	1.395127418691711	5.553912272300447	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
bGlc 13C-A_3	4.45	4.52	4.506604267861099	1.066711748006797	4.638350517389735	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
bGlc 13C-A_3	4.45	4.52	4.50692746742222	1.37039910128042	4.557068580823379	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
bGlc 13C-A_4	4.45	4.52	4.50474	3.103008	8.824228	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc 13C-A_4	4.45	4.52	4.50686581845946	0.8096991441288793	4.801323404823763	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.631534811385936	1.802455918600228	2.022720819962362	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc_1	4.625	4.655	4.631619794305641	2.698960573329009	1.972491591391895	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.644845004722663	1.844230733752508	2.211360457141694	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
bGlc_2	4.625	4.655	4.644898877384224	2.572490014289547	2.084826621427487	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.514296000024348	3.162661124664507	2.429529282198581	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.514010536194238	1.548534310866507	2.086398591275785	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.515077147940466	2.140094034960543	2.068165219214334	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.514375671597873	12.34304379169496	2.200635909925795	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.514691141683732	9.657340267887982	2.272355470920454	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_1	3.505	3.5395	3.515017896279877	9.257935577914115	2.113315314720835	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.519341532145936	3.675712481998998	2.255418899452938	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.519081968124204	1.825534880036509	2.461741872607951	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.520075636924586	2.480511166336126	2.234183943434235	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.519237694339807	12.47496141780433	2.059140045595871	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.519566232892301	9.795921515335722	2.154252142764981	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_2	3.505	3.5395	3.519849789187617	9.165402653628378	1.97872869816763	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.531378178622564	5.471676712398527	2.740443437950134	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.530954941448123	2.098835232583573	2.20060495286653	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.532063837263167	2.579775015084797	2.374175664310207	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.53112044868503	18.62695346306957	2.376150033668533	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.53138212264608	12.54052615576274	2.061225061717425	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_3	3.505	3.5395	3.5316689757897	12.41382352941772	2.054702102076658	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.53578061786112	4.481503980806695	2.267939485199057	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.535409756844611	2.083428435344192	2.147726109445656	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.53645181028284	2.279026030863593	1.790097975700808	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.535835384742918	18.87833013056222	2.229731435358508	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.536199457795141	13.59065673813427	2.121760518023934	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-1,3_4	3.505	3.5395	3.536507712181573	12.89039775358643	2.015525002832461	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.04388359141145	1.369919122097924	2.054420039142731	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.04358578294422	0.7416863051913014	2.290225182825255	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.04451	1.021203	2.140551	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.043980854267594	6.014501730404793	2.119088866567397	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.044135332546197	4.775728882610467	2.140867760091405	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_1	4.04	4.065	4.044442218804244	4.858955497525977	2.215856417780721	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.04876380474315	3.604440067471817	2.705681425065801	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.048499595243992	2.09069695174828	2.834156155164597	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.04942	2.592779	2.492169	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.048829969975222	14.41181008088892	2.594409564476857	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.048976772436976	11.24721538798185	2.526401631180792	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_2	4.04	4.065	4.04928618907991	10.36028900292506	2.391396384328996	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.053773096165313	1.461089673186202	2.130740713157695	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.053617145842343	0.9132252136598845	2.318905314262907	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.05453	1.265092	2.216307	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.053765979762455	6.465735531269455	2.210536013686512	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.053950765756123	5.651223502182806	2.472156689257551	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
m-Ins-2?_3	4.04	4.065	4.05425799925139	5.091828610387511	2.249509658960531	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.382650340200145	1.949969397890643	2.70735698744846	1_MDA231_12CGlc_shCTL_rep1-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.37816044231687	1.215010587398816	2.591932645972026	2_MDA231_13CGlc_shCTL_rep1-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.378868934215033	1.508595082650124	2.629338148867733	3_MDA231_13CGlc_shCTL_rep2-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.383168966244833	2.653331837153056	2.56585887220575	4_MDA231_12CGlc_shP4HA1_rep1-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.377923009630115	0.7869163776596847	2.633897250976617	5_MDA231_13CGlc_shP4HA1_rep1-cells-polar_NMR_A
pyruvate-3_1	2.36	2.37	2.378511131217788	1.367962892396391	2.630825700432129	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
pyruvate-3_2	2.36	2.37	2.47229901621511	0.7268441473296199	2.549045592691286	6_MDA231_13CGlc_shP4HA1_rep2-cells-polar_NMR_A
EXTENDED_METABOLITE_END
#END
