##TITLE=NP0000077, Submission ID 530, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/02/09 ##TIME=15:52:18 ##LONG DATE=2022/02/09 15:52:18 ##TITLE=Pyroglutamic acid ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/02/09 ##TIME=15:52:18 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/02/09 15:52:18 ##MOLFORM=C5 H7 N O3 ##ATOMLIST= 1 O 0 2 C 0 3 C 0 4 C 0 5 C 0 6 C 0 7 O 0 8 O 0 9 N 0 10 H 0 11 H 0 12 H 0 13 H 0 14 H 0 15 H 0 16 H 0 ##BONDLIST= 1 2 D 2 3 S 3 4 S 4 5 S 5 6 S 6 7 D 6 8 S 5 9 S 9 2 S 3 10 S 3 11 S 4 12 S 4 13 S 5 14 S 8 15 S 9 16 S ##STEREOCENTER= 5 P 0 ##$MOLFILE= RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 -2.5862 -0.1710 -1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -0.0417 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 -1.0440 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3423 -0.1509 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 0.8445 0.2303 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5724 0.2868 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5739 0.0879 -1.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 -0.0053 0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 1.0696 -0.7781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 -1.6731 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8302 -1.6637 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 0.3840 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -0.7068 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5632 1.7643 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.9091 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 1.9285 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 3 10 1 0 3 11 1 0 4 12 1 0 4 13 1 0 5 14 1 1 8 15 1 0 9 16 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=22/02/09 ##TIME=15:52:18 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:52:18 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58920.00,0 ##XUNITS=PPM ##FIRSTX=10.806235386476448 ##LASTX=-1.2132255105489103 ##MINX=-1.2132255105489103 ##MAXX=10.806235386476448 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.08124813583948748 ##LASTY=0.03839156663234945 ##MINY=-316.1902858582217 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58920@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58846@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58772@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58698@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58624@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58550@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58476@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58402@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-5488@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5562@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5636@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5710@%%%%J%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5784@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5858@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5932@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6006@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6080@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6154@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%%%%%%%%%%%%%%% -6228@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6302@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6376@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6450@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6524@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6598@%%%%%%%%%%%%%%%%% -6615@ $$ 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=22/02/09 ##TIME=15:52:18 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:52:18 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=48 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (2.416549682617187, 252.21714254807821) (2.4093933105468746, 253.17969904807939) (2.396896362304687, 256.33406999097446) (2.390113830566406, 443.9860022773619) (2.389846801757812, 438.99683825596156) (2.3831176757812496, 256.30059740875754) (2.370620727539062, 253.1526062964969) (2.3634643554687496, 252.31104064691587) (2.417190551757812, 695.1868711376599) (2.4162292480468746, 683.2818029597867) (2.4100341796874996, 690.4208898500668) (2.409072875976562, 690.8807048853424) (2.390914916992187, 693.6886434586245) (2.3899536132812496, 687.3693320033424) (2.3837585449218746, 686.5774787244951) (2.382797241210937, 692.6242299080265) (2.5264587402343746, 254.20972882108381) (2.5191955566406246, 336.3011277585488) (2.5181274414062496, 333.58070530386743) (2.510971069335937, 288.3528484281) (2.5087280273437496, 312.04240061430266) (2.5068054199218746, 302.6223257390547) (2.5014648437499996, 387.14538749142827) (2.5003967285156246, 471.65131823031186) (2.4995422363281246, 469.0989040610732) (2.4984741210937496, 379.8924140186372) (2.493240356445312, 302.3010669665024) (2.491317749023437, 313.1639968719551) (2.4890747070312496, 288.99002192371347) (2.481918334960937, 326.88897873378505) (2.4807434082031246, 329.210546935939) (2.473587036132812, 255.62926883924223) (2.043350219726562, 479.98755460654144) (2.0423889160156246, 701.266515097619) (2.0415344238281246, 492.2413351856954) (2.0361938476562496, 491.7555823285319) (2.035232543945312, 704.0383224410725) (2.034378051757812, 488.3257292737572) (2.025619506835937, 489.70828035509874) (2.024765014648437, 703.3423564378916) (2.0238037109374996, 489.976416953563) (2.0184631347656246, 492.2449458154482) (2.0176086425781246, 701.2870559647856) (2.016647338867187, 480.0020086347214) (4.1806488037109375, 1006.730237043727) (4.172210693359375, 1031.1920668980877) (4.1678314208984375, 1028.0841316749425) (4.159393310546875, 1005.0918581619893) ##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=22/02/09 ##TIME=15:52:18 ##TEMPERATURE=NA ##LONG DATE=2022/02/09 15:52:18 ##SOURCE REFERENCE=PMID 32802981 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=48 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.39, , <10>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.4, , <11>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.5, , <12>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (2.03, , <13>) (4.17,
, <14>) (4.17,
, <14>) (4.17,
, <14>) (4.17,
, <14>) ##END= ##END=