##TITLE=NP0000629, Submission ID 459, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/19 ##TIME=20:00:19 ##LONG DATE=2022/01/19 20:00:19 ##TITLE=Choline ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/19 ##TIME=20:00:19 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/19 20:00:19 ##MOLFORM=C5 H14 N O+ ##ATOMLIST= 1 C 0 2 N 0 3 C 0 4 C 0 5 C 0 6 C 0 7 O 0 8 H 0 9 H 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 18 H 0 19 H 0 20 H 0 21 H 0 ##BONDLIST= 2 1 S 2 3 S 2 4 S 2 5 S 5 6 S 6 7 S 1 8 S 1 9 S 1 10 S 3 11 S 3 12 S 3 13 S 4 14 S 4 15 S 4 16 S 5 17 S 5 18 S 6 19 S 6 20 S 7 21 S ##CHARGE= +1 2 ##$MOLFILE= RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4795 -0.4187 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.0164 -0.0812 N 0 0 2 0 0 4 0 0 0 0 0 0 -0.5882 -0.8246 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 1.3577 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.1078 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -0.5326 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 0.0217 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.4335 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -0.3515 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 0.2619 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -1.7926 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.2576 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -1.0458 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.8412 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 1.9265 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.2614 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -0.3352 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 1.1849 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -0.3145 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.6400 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 0.9673 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 3 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 M CHG 1 2 1 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/01/19 ##TIME=20:00:19 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:19 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58888.00,0 ##XUNITS=PPM ##FIRSTX=10.800366419531994 ##LASTX=-1.219094477493364 ##MINX=-1.219094477493364 ##MAXX=10.800366419531994 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.41019492419901854 ##LASTY=0.3130930027247942 ##MINY=-555249.0442900893 ##MAXY=10000.0 ##YFACTOR=16.945373219705473 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58888@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58814@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58740@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58666@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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111@%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%J%%%J%%J% 35EJJJJKKKLLJ%jkjj%JKKLMMPQJ0J5J9K6L4M7O2Q0R3R2O4jo9j03j04q6o3m3k9k0j4j1qonmlkkj -19A6j%JJJKJ%kllkkkj%j%j%%j%%%%%j%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -94A%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -170@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -245@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -320@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -395@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%J%J% -470C%j%%j%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -545@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -620@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -695@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-3438@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3512@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3586@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3660@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3734@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3808@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3882@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3956@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4030@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4104@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4178@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4252@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4326@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4400@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4474@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4548@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4622@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4696@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4770@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4844@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4918@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4992@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5066@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5140@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5214@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5288@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5362@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5436@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5510@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5584@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5658@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5732@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5806@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5880@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5954@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6028@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6102@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6176@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6250@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6324@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6398@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6472@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6546@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6620@%%%%%%%%%%%%%%%%%%%%%%%%%%% -6647@ $$ 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=22/01/19 ##TIME=20:00:19 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:19 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.51873779296875, 205.17880928542672) (3.509979248046875, 408.9105735893552) (3.5013275146484375, 206.17690133619215) (3.51873779296875, 205.17880928542672) (3.509979248046875, 408.9105735893552) (3.5013275146484375, 206.17690133619215) (4.0687103271484375, 206.14819946552183) (4.0599517822265625, 407.0140399404426) (4.051300048828125, 206.29185614095042) (4.0687103271484375, 206.14819946552183) (4.0599517822265625, 407.0140399404426) (4.051300048828125, 206.29185614095042) ##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=22/01/19 ##TIME=20:00:19 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:19 ##SOURCE REFERENCE=PMID 34758617 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.19, , <8>) (3.19, , <9>) (3.19, , <10>) (3.19, , <11>) (3.19, , <12>) (3.19, , <13>) (3.19, , <14>) (3.19, , <15>) (3.19, , <16>) (3.51, , <17>) (3.51, , <17>) (3.51, , <17>) (3.51, , <18>) (3.51, , <18>) (3.51, , <18>) (4.06, , <19>) (4.06, , <19>) (4.06, , <19>) (4.06, , <20>) (4.06, , <20>) (4.06, , <20>) ##END= ##END= ##TITLE=NP0000629, Submission ID 459, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##DATE=22/01/19 ##TIME=20:00:46 ##LONG DATE=2022/01/19 20:00:46 ##TITLE=Choline ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATE=22/01/19 ##TIME=20:00:46 ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##LONG DATE=2022/01/19 20:00:46 ##MOLFORM=C5 H14 N O+ ##ATOMLIST= 1 C 0 2 N 0 3 C 0 4 C 0 5 C 0 6 C 0 7 O 0 8 H 0 9 H 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 18 H 0 19 H 0 20 H 0 21 H 0 ##BONDLIST= 2 1 S 2 3 S 2 4 S 2 5 S 5 6 S 6 7 S 1 8 S 1 9 S 1 10 S 3 11 S 3 12 S 3 13 S 4 14 S 4 15 S 4 16 S 5 17 S 5 18 S 6 19 S 6 20 S 7 21 S ##CHARGE= +1 2 ##$MOLFILE= RDKit 3D 21 20 0 0 0 0 0 0 0 0999 V2000 -1.4795 -0.4187 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4912 0.0164 -0.0812 N 0 0 2 0 0 4 0 0 0 0 0 0 -0.5882 -0.8246 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 1.3577 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.1078 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -0.5326 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1237 0.0217 1.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.4335 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4988 -0.3515 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 0.2619 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -1.7926 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.2576 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -1.0458 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 1.8412 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 1.9265 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 1.2614 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7451 -0.3352 -1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 1.1849 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -0.3145 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8495 -1.6400 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 0.9673 1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 3 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 M CHG 1 2 1 M END ##END= ##TITLE=Experimental spectrum ##JCAMP-DX=5.01 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=NMR SPECTRUM ##BLOCK_ID=2 ##DATE=22/01/19 ##TIME=20:00:46 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:46 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58888.00,0 ##XUNITS=PPM ##FIRSTX=10.800366419531994 ##LASTX=-1.219094477493364 ##MINX=-1.219094477493364 ##MAXX=10.800366419531994 ##XFACTOR=0.00018340521701354362 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=-0.41019492419901854 ##LASTY=0.3130930027247942 ##MINY=-555249.0442900893 ##MAXY=10000.0 ##YFACTOR=16.945373219705473 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58888@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58814@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58740@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58666@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58592@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58518@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58444@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58370@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58296@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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49342@%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%J%%J%%JJ%KJKLLNORJ1J3J4J2Onj3 49273G5j5j5j2qonlkkjjj%j%%%%j%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%% 49203@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 49129@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J% 49055A%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48981@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48907@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48833@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48759@%%%%%%%%%%%%%%%%%%%J%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48685@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48611@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 48537@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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643@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 567@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 491@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%J%%J%%j%%j%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 415@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 339@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 263@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 187@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 111@%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%J%%%J%%J% 35EJJJJKKKLLJ%jkjj%JKKLMMPQJ0J5J9K6L4M7O2Q0R3R2O4jo9j03j04q6o3m3k9k0j4j1qonmlkkj -19A6j%JJJKJ%kllkkkj%j%j%%j%%%%%j%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -94A%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -170@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-2032@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2106@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2180@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2254@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2328@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2402@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2476@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2550@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2624@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2698@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2772@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2846@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-4696@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4770@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4844@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4918@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4992@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5066@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5140@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5214@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5288@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5362@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5436@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5510@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5584@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5658@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5732@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5806@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5880@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5954@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6028@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6102@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6176@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6250@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6324@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6398@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6472@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6546@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6620@%%%%%%%%%%%%%%%%%%%%%%%%%%% -6647@ $$ 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=22/01/19 ##TIME=20:00:46 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:46 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.189971923828125, 811.4569863955915) (3.51873779296875, 205.17880928542672) (3.509979248046875, 408.9105735893552) (3.5013275146484375, 206.17690133619215) (3.51873779296875, 205.17880928542672) (3.509979248046875, 408.9105735893552) (3.5013275146484375, 206.17690133619215) (4.0687103271484375, 206.14819946552183) (4.0599517822265625, 407.0140399404426) (4.051300048828125, 206.29185614095042) (4.0687103271484375, 206.14819946552183) (4.0599517822265625, 407.0140399404426) (4.051300048828125, 206.29185614095042) ##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=22/01/19 ##TIME=20:00:46 ##TEMPERATURE=NA ##LONG DATE=2022/01/19 20:00:46 ##SOURCE REFERENCE=PMID 34758617 ##.OBSERVE FREQUENCY=700.0 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=21 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (3.19, , <8>) (3.19, , <9>) (3.19, , <10>) (3.19, , <11>) (3.19, , <12>) (3.19, , <13>) (3.19, , <14>) (3.19, , <15>) (3.19, , <16>) (3.51, , <17>) (3.51, , <17>) (3.51, , <17>) (3.51, , <18>) (3.51, , <18>) (3.51, , <18>) (4.06, , <19>) (4.06, , <19>) (4.06, , <19>) (4.06, , <20>) (4.06, , <20>) (4.06, , <20>) ##END= ##END=