##TITLE=NP0000253, Submission ID 489, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/25 ##TIME=19:18:11 ##LONG DATE=2022/01/25 19:18:11 ##TITLE=L-Lysine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/25 ##TIME=19:18:11 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/25 19:18:11 ##MOLFORM=C6 H14 N2 O2 ##ATOMLIST= 1 N 0 2 C 0 3 C 0 4 C 0 5 C 0 6 C 0 7 N 0 8 C 0 9 O 0 10 O 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 18 H 0 19 H 0 20 H 0 21 H 0 22 H 0 23 H 0 24 H 0 ##BONDLIST= 1 2 S 2 3 S 3 4 S 4 5 S 5 6 S 6 7 S 6 8 S 8 9 D 8 10 S 1 11 S 1 12 S 2 13 S 2 14 S 3 15 S 3 16 S 4 17 S 4 18 S 5 19 S 5 20 S 6 21 S 7 22 S 7 23 S 10 24 S ##STEREOCENTER= 6 M 0 ##$MOLFILE= RDKit 3D 24 23 0 0 0 0 0 0 0 0999 V2000 3.9440 0.5870 -0.1049 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 0.7377 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 -0.1405 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 0.0912 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.7408 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -0.5828 0.0113 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0277 -1.4416 -0.7792 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5623 0.8029 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5159 1.0610 -0.9572 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.9066 0.5095 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6277 0.5427 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -0.2668 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 0.4645 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 1.7777 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6303 0.1861 -1.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9269 -1.2130 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -0.1552 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 1.1862 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6738 -0.4326 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.8113 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -0.9185 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6637 -1.9487 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4649 -2.1491 -1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5398 2.4572 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 4 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 1 7 22 1 0 7 23 1 0 10 24 1 0 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/01/25 ##TIME=19:18:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 19:18:11 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58890.00,0 ##XUNITS=PPM ##FIRSTX=10.800733229966022 ##LASTX=-1.2187276670593343 ##MINX=-1.2187276670593343 ##MAXX=10.800733229966022 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.6122514532363096 ##LASTY=-0.26970969318943305 ##MINY=-67331.0994843422 ##MAXY=10000.0 ##YFACTOR=2.054844797642207 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58890@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6424@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6498@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6572@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6645@ $$ checkpoint ##END= ##TITLE=Simulated peaks ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK TABLE ##DATA CLASS=PEAK TABLE ##BLOCK_ID=3 ##DATE=22/01/25 ##TIME=19:18:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 19:18:11 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=41 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.03082275390625, 382.64362175960935) (3.0200347900390625, 761.1627773181025) (3.0091400146484375, 383.3956980550283) (3.03082275390625, 382.64362175960935) (3.0200347900390625, 761.1627773181025) (3.0091400146484375, 383.3956980550283) (1.7386169433593746, 97.93779066512491) (1.729324340820312, 383.1355197933459) (1.7200317382812496, 570.4736124094701) (1.7106323242187496, 382.1223858186447) (1.701339721679687, 98.25840001853442) (1.7386169433593746, 97.93779066512491) (1.729324340820312, 383.1355197933459) (1.7200317382812496, 570.4736124094701) (1.7106323242187496, 382.1223858186447) (1.701339721679687, 98.25840001853442) (1.4788513183593746, 98.09457517739291) (1.4694519042968746, 382.02846754288447) (1.459945678710937, 568.4247941077916) (1.450546264648437, 381.4213670340622) (1.441146850585937, 98.09929074019558) (1.4788513183593746, 98.09457517739291) (1.4694519042968746, 382.02846754288447) (1.459945678710937, 568.4247941077916) (1.450546264648437, 381.4213670340622) (1.441146850585937, 98.09929074019558) (1.9138412475585933, 97.03264198049203) (1.9049758911132808, 211.9775468061241) (1.9043884277343746, 243.27052677798108) (1.8955764770507808, 245.9925890778701) (1.8949890136718746, 207.76026673387258) (1.886123657226562, 97.06079839370886) (1.9138412475585933, 97.03264198049203) (1.9049758911132808, 211.9775468061241) (1.9043884277343746, 243.27052677798108) (1.8955764770507808, 245.9925890778701) (1.8949890136718746, 207.76026673387258) (1.886123657226562, 97.06079839370886) (3.7587432861328125, 384.6029775437102) (3.7499847412109375, 764.3181345571254) (3.7413330078125, 384.1295893529738) ##END= ##TITLE=Assignments ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR PEAK ASSIGNMENTS ##DATA CLASS=PEAK ASSIGNMENTS ##BLOCK_ID=4 ##CROSS REFERENCE=STRUCTURE:BLOCK_ID=1 ##DATE=22/01/25 ##TIME=19:18:11 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 19:18:11 ##SOURCE REFERENCE=PMID 34366696 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=41 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.02, , <13>) (3.02, , <13>) (3.02, , <13>) (3.02, , <14>) (3.02, , <14>) (3.02, , <14>) (1.72, , <15>) (1.72, , <15>) (1.72, , <15>) (1.72, , <15>) (1.72, , <15>) (1.72, , <16>) (1.72, , <16>) (1.72, , <16>) (1.72, , <16>) (1.72, , <16>) (1.46, , <17>) (1.46, , <17>) (1.46, , <17>) (1.46, , <17>) (1.46, , <17>) (1.46, , <18>) (1.46, , <18>) (1.46, , <18>) (1.46, , <18>) (1.46, , <18>) (1.9, , <19>) (1.9, , <19>) (1.9, , <19>) (1.9, , <19>) (1.9, , <19>) (1.9, , <19>) (1.9, , <20>) (1.9, , <20>) (1.9, , <20>) (1.9, , <20>) (1.9, , <20>) (1.9, , <20>) (3.75, , <21>) (3.75, , <21>) (3.75, , <21>) ##END= ##END=