##TITLE=NP0000653, Submission ID 364, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=L-Asparagine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##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 2.8477 0.4510 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -0.0203 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -0.7765 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 0.3981 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -0.2210 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7330 -1.6574 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 0.1657 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -0.6820 -1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.5000 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 1.3899 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.1801 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 1.5097 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.0589 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.1049 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -1.9335 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -2.0856 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.9781 0.1153 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 1 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,28800.35,0.0 ##XUNITS=PPM ##FIRSTX=11.41845231674544 ##LASTX=-1.572656786506423 ##MINX=-1.572656786506423 ##MAXX=11.41845231674544 ##XFACTOR=0.0003964692862705732 ##NPOINTS=32768 ##YUNITS=ARBITRARY UNITS 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-3471A%%%%J%%j%jj%j%%j%j%%JJ%%J%%J%%%j%jj%%KJ%%jjJ%JJJ%%%JJjjjjjjjJ%JJ%j%JK%%jjj -3545aj%JKLJ%kkljj%J%JJJ%%%%J%%%%%%%kkkjJLLJ%j%%J%J%JJJJjjkk%jJJKJ%jkjj%%JKKJ%jj -3619Dklkj%jJJJJJJJjjjjj%%%kkj%JJJJ%J%%%%JJj%jJ%JKJJ%%%jj%jj%%%%%JJ%jj%%%%%J%%%% -3693@%%%%%Jjj%%JJ%JjjjJJ%%%j%J%%j%j%J%j%%%%%%jj%JKJ%Jj%j%%JJjk%%JJ%%j%j%%%%%J%% -3767@%J%jjjj%%%%%JJJ%jj%%JJJJ%J%%jkj%%%jjJ%%%%JJ%J%%j%%%%%J%JJ%jkjj%%J%%jj%%JKJ -3841AJj%j%%JJJ%%j%j%%Jj%j%j%J%%%%%j%j%jJ%KJ%j%JJ%Jjjjj%J%%jj%J%%%%%%%J%J%%%%%j% -3915@j%j%%%KJ%%j%%%J%%%Jj%%%%jj%%j%%JJJ%j%jJ%%J%%kjjJ%J%J -3967@ $$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.9611816406249996, 177.78019902099464) (2.9526367187499996, 178.05150525864568) (2.927322387695312, 177.76334155509798) (2.9188842773437496, 177.59185168308653) (2.8646240234374996, 176.01897751496813) (2.8492431640624996, 176.47148020201118) (2.830764770507812, 176.57753588362624) (2.815383911132812, 176.13725251131) (4.011993408203125, 178.32079505081535) (4.003448486328125, 181.925594395163) (3.996612548828125, 181.7265291387246) (3.988067626953125, 178.6116915164454) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 1281977 ##.OBSERVE FREQUENCY=500 ##.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>) (2.84,
, <13>) (2.84,
, <13>) (2.84,
, <13>) (2.84,
, <13>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) ##END= ##END= ##TITLE=NP0000653, Submission ID 364, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=L-Asparagine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##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 2.8477 0.4510 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -0.0203 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4044 -0.7765 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4119 0.3981 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 -0.2210 0.2728 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7330 -1.6574 0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 0.1657 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 -0.6820 -1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3658 1.5000 -0.6884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 1.3899 0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -0.1801 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 1.5097 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 0.0589 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 0.1049 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -1.9335 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4977 -2.0856 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.9781 0.1153 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 1 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,28800.35,0.0 ##XUNITS=PPM ##FIRSTX=11.41845231674544 ##LASTX=-1.572656786506423 ##MINX=-1.572656786506423 ##MAXX=11.41845231674544 ##XFACTOR=0.0003964692862705732 ##NPOINTS=32768 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-3471A%%%%J%%j%jj%j%%j%j%%JJ%%J%%J%%%j%jj%%KJ%%jjJ%JJJ%%%JJjjjjjjjJ%JJ%j%JK%%jjj -3545aj%JKLJ%kkljj%J%JJJ%%%%J%%%%%%%kkkjJLLJ%j%%J%J%JJJJjjkk%jJJKJ%jkjj%%JKKJ%jj -3619Dklkj%jJJJJJJJjjjjj%%%kkj%JJJJ%J%%%%JJj%jJ%JKJJ%%%jj%jj%%%%%JJ%jj%%%%%J%%%% -3693@%%%%%Jjj%%JJ%JjjjJJ%%%j%J%%j%j%J%j%%%%%%jj%JKJ%Jj%j%%JJjk%%JJ%%j%j%%%%%J%% -3767@%J%jjjj%%%%%JJJ%jj%%JJJJ%J%%jkj%%%jjJ%%%%JJ%J%%j%%%%%J%JJ%jkjj%%J%%jj%%JKJ -3841AJj%j%%JJJ%%j%j%%Jj%j%j%J%%%%%j%j%jJ%KJ%j%JJ%Jjjjj%J%%jj%J%%%%%%%J%J%%%%%j% -3915@j%j%%%KJ%%j%%%J%%%Jj%%%%jj%%j%%JJJ%j%jJ%%J%%kjjJ%J%J -3967@ $$ 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 ##TEMPERATURE=NA ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=12 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.9611816406249996, 177.78019902099464) (2.9526367187499996, 178.05150525864568) (2.927322387695312, 177.76334155509798) (2.9188842773437496, 177.59185168308653) (2.8646240234374996, 176.01897751496813) (2.8492431640624996, 176.47148020201118) (2.830764770507812, 176.57753588362624) (2.815383911132812, 176.13725251131) (4.011993408203125, 178.32079505081535) (4.003448486328125, 181.925594395163) (3.996612548828125, 181.7265291387246) (3.988067626953125, 178.6116915164454) ##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 ##TEMPERATURE=NA ##SOURCE REFERENCE=PMID 1281977 ##.OBSERVE FREQUENCY=500 ##.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>) (2.84,
, <13>) (2.84,
, <13>) (2.84,
, <13>) (2.84,
, <13>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) (4.0,
, <14>) ##END= ##END=