##TITLE=NP0000627, Submission ID 539, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/10 ##TIME=15:14:33 ##LONG DATE=2022/02/10 15:14:33 ##TITLE=L-Glutamine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/10 ##TIME=15:14:33 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/10 15:14:33 ##MOLFORM=C5 H10 N2 O3 ##ATOMLIST= 1 N 0 2 C 0 3 O 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 ##BONDLIST= 1 2 S 2 3 D 2 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 4 13 S 4 14 S 5 15 S 5 16 S 6 17 S 7 18 S 7 19 S 10 20 S ##STEREOCENTER= 6 M 0 ##$MOLFILE= RDKit 3D 20 19 0 0 0 0 0 0 0 0999 V2000 3.4313 0.5341 0.7125 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1836 0.7352 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 1.5932 -0.8056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -0.0729 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 0.3277 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.4553 0.0462 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2310 -1.8632 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 0.0815 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1968 -0.6700 -1.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 1.4203 -0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -0.0240 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 0.9403 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -1.1321 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8468 -0.0361 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0736 0.1429 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.3993 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 -0.2868 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -2.4324 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 -2.2526 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 2.0507 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 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 4 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 6 17 1 1 7 18 1 0 7 19 1 0 10 20 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=22/02/10 ##TIME=15:14:33 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 15:14:33 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58891.00,0 ##XUNITS=PPM ##FIRSTX=10.800916635183036 ##LASTX=-1.2185442618423217 ##MINX=-1.2185442618423217 ##MAXX=10.800916635183036 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.027089186392136377 ##LASTY=0.009935281677254134 ##MINY=-6.847452196479306 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58817@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58743@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58669@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58595@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5262@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5336@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5410@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5484@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5558@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5632@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5706@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5780@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5854@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5928@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6002@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6076@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6150@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6224@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6298@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6372@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6446@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6520@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6594@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6644@ $$ 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=22/02/10 ##TIME=15:14:33 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 15:14:33 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.449661254882812, 9.350763237627833) (2.440048217773437, 18.53818351125365) (2.4303283691406246, 9.351120993200354) (2.449661254882812, 9.350763237627833) (2.440048217773437, 18.53818351125365) (2.4303283691406246, 9.351120993200354) (2.1440734863281246, 4.722698495702958) (2.1353149414062496, 8.285927026006878) (2.134353637695312, 11.009847288812878) (2.125595092773437, 11.186312515034423) (2.1246337890624996, 8.003005341784075) (2.1158752441406246, 4.737408913906075) (2.1440734863281246, 4.722698495702958) (2.1353149414062496, 8.285927026006878) (2.134353637695312, 11.009847288812878) (2.125595092773437, 11.186312515034423) (2.1246337890624996, 8.003005341784075) (2.1158752441406246, 4.737408913906075) (3.7788238525390625, 9.387789055103672) (3.76995849609375, 18.59522053975147) (3.7610931396484375, 9.352761633897389) ##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=22/02/10 ##TIME=15:14:33 ##TEMPERATURE=NA ##LONG DATE=2022/02/10 15:14:33 ##SOURCE REFERENCE=PMID 35064792 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.44, , <13>) (2.44, , <13>) (2.44, , <13>) (2.44, , <14>) (2.44, , <14>) (2.44, , <14>) (2.13, , <15>) (2.13, , <15>) (2.13, , <15>) (2.13, , <15>) (2.13, , <15>) (2.13, , <15>) (2.13, , <16>) (2.13, , <16>) (2.13, , <16>) (2.13, , <16>) (2.13, , <16>) (2.13, , <16>) (3.77, , <17>) (3.77, , <17>) (3.77, , <17>) ##END= ##END=