##TITLE=NP0000101, Submission ID 565, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/04/04 ##TIME=17:23:46 ##LONG DATE=2022/04/04 17:23:46 ##TITLE=Propylene glycol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/04/04 ##TIME=17:23:46 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/04/04 17:23:46 ##MOLFORM=C3 H8 O2 ##ATOMLIST= 1 C 0 2 C 0 3 O 0 4 C 0 5 O 0 6 H 0 7 H 0 8 H 0 9 H 0 10 H 0 11 H 0 12 H 0 13 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 S 4 5 S 1 6 S 1 7 S 1 8 S 2 9 S 3 10 S 4 11 S 4 12 S 5 13 S ##STEREOCENTER= 2 M 0 ##$MOLFILE= RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.0777 -0.8318 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.4837 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4211 0.9539 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 0.3515 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -0.5339 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -0.7313 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.1252 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -1.6581 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 1.2312 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 1.7449 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 1.3794 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 0.1648 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -1.4292 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 9 1 1 3 10 1 0 4 11 1 0 4 12 1 0 5 13 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=22/04/04 ##TIME=17:23:46 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:23:46 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58889.00,0 ##XUNITS=PPM ##FIRSTX=10.800549824749009 ##LASTX=-1.2189110722763488 ##MINX=-1.2189110722763488 ##MAXX=10.800549824749009 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.010891906059886736 ##LASTY=0.004926391301693181 ##MINY=-2.2127508664630082 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$$ 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=22/04/04 ##TIME=17:23:46 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:23:46 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=26 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (3.8903350830078125, 0.28195009169548485) (3.8828582763671875, 0.7765191082556361) (3.881683349609375, 0.9680073722302677) (3.87548828125, 0.7821465326969609) (3.8743133544921875, 1.9102171841262632) (3.873138427734375, 1.297627795102676) (3.866943359375, 1.249317267074486) (3.86566162109375, 1.8993339023913245) (3.8644866943359375, 0.7638325474310828) (3.8582916259765625, 0.9743230087248113) (3.85711669921875, 0.7702853413077686) (3.8497467041015625, 0.28318675088239004) (3.5511016845703125, 2.1523790181935447) (3.545440673828125, 2.1660272599842267) (3.5345458984375, 2.1647514262888152) (3.5288848876953125, 2.1556450286588813) (3.453155517578125, 2.1370670300449457) (3.4434356689453125, 2.158292926662206) (3.4365997314453125, 2.154759231917447) (3.4268798828125, 2.135881143703384) ##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=22/04/04 ##TIME=17:23:46 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:23:46 ##SOURCE REFERENCE=PMID 23230503 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=26 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.13, , <6>) (1.13, , <6>) (1.13, , <7>) (1.13, , <7>) (1.13, , <8>) (1.13, , <8>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.54,
, <11>) (3.54,
, <11>) (3.54,
, <11>) (3.54,
, <11>) (3.44,
, <12>) (3.44,
, <12>) (3.44,
, <12>) (3.44,
, <12>) ##END= ##END= ##TITLE=NP0000101, Submission ID 565, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/04/04 ##TIME=17:24:08 ##LONG DATE=2022/04/04 17:24:08 ##TITLE=Propylene glycol ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/04/04 ##TIME=17:24:08 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/04/04 17:24:08 ##MOLFORM=C3 H8 O2 ##ATOMLIST= 1 C 0 2 C 0 3 O 0 4 C 0 5 O 0 6 H 0 7 H 0 8 H 0 9 H 0 10 H 0 11 H 0 12 H 0 13 H 0 ##BONDLIST= 1 2 S 2 3 S 2 4 S 4 5 S 1 6 S 1 7 S 1 8 S 2 9 S 3 10 S 4 11 S 4 12 S 5 13 S ##STEREOCENTER= 2 M 0 ##$MOLFILE= RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.0777 -0.8318 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 0.4837 0.0502 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4211 0.9539 -1.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 0.3515 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 -0.5339 -0.5085 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9569 -0.7313 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -1.1252 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -1.6581 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 1.2312 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0037 1.7449 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 1.3794 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3146 0.1648 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -1.4292 -0.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 1 6 1 0 1 7 1 0 1 8 1 0 2 9 1 1 3 10 1 0 4 11 1 0 4 12 1 0 5 13 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=22/04/04 ##TIME=17:24:08 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:24:08 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58889.00,0 ##XUNITS=PPM ##FIRSTX=10.800549824749009 ##LASTX=-1.2189110722763488 ##MINX=-1.2189110722763488 ##MAXX=10.800549824749009 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.010891906059886736 ##LASTY=0.004926391301693181 ##MINY=-2.2127508664630082 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58889@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58815@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58741@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58667@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58593@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58519@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58445@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58371@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58297@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58223@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58149@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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2285@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2210@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2135@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2060@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1985@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1910@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1835@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1760@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1685@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1610@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1535@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1460@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1385@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1310@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1235@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1160@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1085@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1010@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 935@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 859@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 783@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 707@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 631@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 555@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 479@%%%%%%%%%%%%%%%%J%%%%%J%%J%j%%j%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 403@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 327@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 251@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 175@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%% 99A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%J%%%%%%J%%%%J%%J%J%JJJKKKLLKJjjj 22B2%%JKKLMMOQRJ3J5K1K6L4M7O4Q4R7Q4L5l2q3r9q6o6m8l4k5j9j5j2rqonmlkkjj%JJJ%jkllkk -32A1kj%jj%j%%j%%%j%%%%%j%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%% -107@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -182@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -257@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -332@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-2191@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2265@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2339@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2413@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2487@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2561@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2635@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2709@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2783@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2857@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2931@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3005@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3079@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3153@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3227@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3301@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3375@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3449@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3523@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3597@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3671@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3745@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3819@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3893@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3967@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4041@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4115@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4189@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4263@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4337@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4411@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4485@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4559@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4633@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4707@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4781@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4855@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4929@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5003@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5077@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5151@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5225@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5299@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5373@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5447@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5521@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5595@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5669@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5743@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5817@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5891@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5965@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6039@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6113@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6187@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6261@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6335@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6409@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6483@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6557@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6631@%%%%%%%%%%%%%%% -6646@ $$ 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=22/04/04 ##TIME=17:24:08 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:24:08 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=26 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (1.134597778320312, 4.263265146405146) (1.125411987304687, 4.2633421573267976) (3.8903350830078125, 0.28195009169548485) (3.8828582763671875, 0.7765191082556361) (3.881683349609375, 0.9680073722302677) (3.87548828125, 0.7821465326969609) (3.8743133544921875, 1.9102171841262632) (3.873138427734375, 1.297627795102676) (3.866943359375, 1.249317267074486) (3.86566162109375, 1.8993339023913245) (3.8644866943359375, 0.7638325474310828) (3.8582916259765625, 0.9743230087248113) (3.85711669921875, 0.7702853413077686) (3.8497467041015625, 0.28318675088239004) (3.5511016845703125, 2.1523790181935447) (3.545440673828125, 2.1660272599842267) (3.5345458984375, 2.1647514262888152) (3.5288848876953125, 2.1556450286588813) (3.453155517578125, 2.1370670300449457) (3.4434356689453125, 2.158292926662206) (3.4365997314453125, 2.154759231917447) (3.4268798828125, 2.135881143703384) ##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=22/04/04 ##TIME=17:24:08 ##TEMPERATURE=NA ##LONG DATE=2022/04/04 17:24:08 ##SOURCE REFERENCE=PMID 23230503 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=26 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (1.13, , <6>) (1.13, , <6>) (1.13, , <7>) (1.13, , <7>) (1.13, , <8>) (1.13, , <8>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.87, , <9>) (3.54,
, <11>) (3.54,
, <11>) (3.54,
, <11>) (3.54,
, <11>) (3.44,
, <12>) (3.44,
, <12>) (3.44,
, <12>) (3.44,
, <12>) ##END= ##END=