##TITLE=NP0000653, Submission ID 483, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/25 ##TIME=01:25:53 ##LONG DATE=2022/01/25 01:25:53 ##TITLE=L-Asparagine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/25 ##TIME=01:25:53 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/25 01:25:53 ##MOLFORM=C4 H8 N2 O3 ##ATOMLIST= 1 N 0 2 C 0 3 O 0 4 C 0 5 C 0 6 N 0 7 C 0 8 O 0 9 O 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 17 H 0 ##BONDLIST= 1 2 S 2 3 D 2 4 S 4 5 S 5 6 S 5 7 S 7 8 D 7 9 S 1 10 S 1 11 S 4 12 S 4 13 S 5 14 S 6 15 S 6 16 S 9 17 S ##STEREOCENTER= 5 M 0 ##$MOLFILE= RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 2.7219 -0.3745 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -0.1242 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -0.2276 -1.9121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.2361 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9193 0.4682 0.1813 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4859 0.8242 1.5061 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 -0.6628 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -1.1830 0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -1.1942 -1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 -1.2804 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 0.3471 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9403 1.2027 0.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.4980 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 1.4028 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 0.2257 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3879 1.8377 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -0.9999 -2.3922 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 5 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 4 12 1 0 4 13 1 0 5 14 1 6 6 15 1 0 6 16 1 0 9 17 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=01:25:53 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 01:25:53 ##.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=-0.00803778215933397 ##LASTY=0.006661522551989351 ##MINY=-9.65800432690983 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58817@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58743@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58669@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58595@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58521@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58447@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-6304@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6378@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6452@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6526@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6600@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6644@ $$ 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=22/01/25 ##TIME=01:25:53 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 01:25:53 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.9549865722656246, 17.70041872183943) (2.948898315429687, 17.78278484896021) (2.9310607910156246, 17.81794248047017) (2.9250793457031246, 17.80024076525028) (2.8676147460937496, 17.591038292903338) (2.8565063476562496, 17.667903250469767) (2.8434753417968746, 17.65677429137641) (2.8323669433593746, 17.62340609920211) (4.008575439453125, 17.87875767689933) (4.002593994140625, 18.16293501823689) (3.997467041015625, 18.120822117235008) (3.9913787841796875, 17.777759219938766) ##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=01:25:53 ##TEMPERATURE=NA ##LONG DATE=2022/01/25 01:25:53 ##SOURCE REFERENCE=PMID 34516024 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.94,
, <12>) (2.94,
, <12>) (2.94,
, <12>) (2.94,
, <12>) (2.85,
, <13>) (2.85,
, <13>) (2.85,
, <13>) (2.85,
, <13>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) ##END= ##END=