##TITLE=NP0000189, Submission ID 294, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=Glycyl-glycine ##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 C 0 4 O 0 5 N 0 6 C 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 S 3 4 D 3 5 S 5 6 S 6 7 S 7 8 D 7 9 S 1 10 S 1 11 S 2 12 S 2 13 S 5 14 S 6 15 S 6 16 S 9 17 S ##$MOLFILE= RDKit 3D 17 16 0 0 0 0 0 0 0 0999 V2000 -3.3313 -0.2812 0.2632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 -0.8044 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 -0.0075 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1214 0.9702 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 -0.3105 -0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.4963 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 -0.0129 -0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 -1.0344 -1.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9368 0.6542 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 0.0245 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 0.5894 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 -0.9171 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -1.8570 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5605 -1.1356 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 0.4292 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 1.5483 -0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9706 1.6486 -0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 1 10 1 0 1 11 1 0 2 12 1 0 2 13 1 0 5 14 1 0 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,3683.33,0.0 ##XUNITS=PPM ##FIRSTX=10.7976214451258 ##LASTX=-1.206798685839173 ##MINX=-1.206798685839173 ##MAXX=10.7976214451258 ##XFACTOR=0.0029314823274635415 ##NPOINTS=4096 ##YUNITS=ARBITRARY UNITS ##FIRSTY=96.20395229083229 ##LASTY=94.2861229699397 ##MINY=-180535.70650499538 ##MAXY=10000.0 ##YFACTOR=5.509680669728549 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 3683A7%%%%%%%%JjJjJ%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3609A8%%%%%%%%%%%%%%%%J%%%jJ%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3535A9%%%%%%%%%%%%%%%%%%%%%%%%%%%%JjJj%%%JjJj%%J%jJj%J%%%%%%%%%%%%%%%%%%%%%%%%%% 3461B0%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%JjJj 3387B0%%%%J%j%J%jJjJ%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3313B1%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3239B1%%%%%%%%%%%%%J%%%%%j%J%%%j%JjJj%J%%%jJjJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3165B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3091B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 3017B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2943B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2869B2%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%j%%J%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%J 2795B3%j%%%%%%J%j%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%%%%%%J%%j%%%J%%%%%%% 2721B3%%%%j%%Jj%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%JjJjJjJ%j%%JjJj%Jj%%%%%Jj%%% 2647B2%%Jj%%%%%%%%%%%%%Jj%%Jj%%%%%%%%%JjJj%%%%%%%%%%%%%%%%J%j%%%%Jj%%%%%%%%%%%%% 2573B2Jj%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2499B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2425B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2351B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2277B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2203B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2129B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2055B2%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%jJ%%%% 1981B2j%%%%%j%%%%J%%j%%%%J%%%J%%%%%%%j%%%%%J%%%%%%%%j%%J%%%%%%%%j%%J%%%%%%%%%%%% 1907B2%%%%%%j%%%J%%%%%%%%%j%%J%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%%j%J%%%%%%%%%%%%%%%% 1833B2%%%%j%%%%J%%%jJ%jJj%J%%%%%j%Jj%JjJ%%%%%j%%%%J%j%%J%j%%%%%%%%%%%%%%%%%%%%%% 1759B1%%%%%%%%%%%%%%%%%%%j%%J%%%%%%%j%%%%%%%%J%%%j%%%%%%j%%%%%%%%%%%%%%%%j%j%%%% 1685A7%j%%%%%jjj%jjjkjjjjjjkkkllllnnnpj0j1j4j6k1k9l9n5q0j22j99l66p58j758m141q579 1637a6236j3483l048J2959J0829N078K029Q46L92K03J16P4N0L6K7K1J6J3J2RRPONMLMLKKKLKKJ 1603bJJJ%%JJJ%JJJ%JJ%J%JJ%%%%%%%%J%J%%%J%%J%%%%%%%%%%%J%%J%%%%%%%%%j%%J%J%%%%%%% 1528A9%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1454B0%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%j%%%%%%%%%J%%j%J%j 1380B0%%%%J%%%j%%%%%%%Jj%%%J%MKo%%%%%%JLjl%j%J%%%j%%%%%%%J%%%%%%%%%%JMJ8j6kJNJ1 1310D3M9L02J421j484k34l4ML1Q7K55M41k81l64j23m4j7pqljJmljjj%%%%j%%%%%%%j%%%%%%%%% 1262B2%%%LNpj%%JLjkj%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%Jj%%%JJj%j%%%%Jj%%%%%J%jJj%%% 1188B1%%%%%%J%%%%%%%%j%%%J%%%%%jJj%%%%J%j%%J%%%j%%JKLn%%%jJj%%%J%j%JjJjJ%%%%%jJ% 1114B2%%%%%%jJjJ%jJ%%%%j%%%%%%%%Jj%%Jj%%%%J%jJ%jJ%%j%J%j%%%%%Jj%%%J%%%j%J%%%%%%% 1040B2j%%J%%%%%%%%%%%%jJjJ%%%%%%%%%%%%%%%%%%%%%%JKl%%JKk%j%JJk%%%%%%%%%%%%%%%%%% 966B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%%%%%%%%%%%%%%%%%%%%%%%%% 891B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 816B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 741B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 666B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%JjJ%%%jJJj%%%%% 591B3%%j%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 516B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 441B2%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 366B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 291B2%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Kk% 216B2%%JJj%j%JJk%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%jJ%%%jJ%%%%%%%%%%%% 141B2jJ%%%%jJj%%J%%%%j%%%%%%%Jj%Jj%%%%JjJj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 66B1%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%JJK0j1rjj%%% -8B1%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J%j%JjJ%jJj%%% -84B0%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -159B0%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -233A9%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%Jj -307A8%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%JjJ% -381A8%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%% -412A7 $$ 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=4 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.8100128173828125, 5000.0) (3.8100128173828125, 5000.0) (3.829986572265625, 5000.0) (3.829986572265625, 5000.0) ##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 16151895 ##.OBSERVE FREQUENCY=500 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=4 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.81, , <12>) (3.81, , <13>) (3.83, , <15>) (3.83, , <16>) ##END= ##END=