##TITLE=NP0000327, Submission ID 253, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=2-Phenylglycine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C8 H9 N O2 ##ATOMLIST= 1 N 0 2 C 0 3 C 0 4 O 0 5 O 0 6 C 0 7 C 0 8 C 0 9 C 0 10 C 0 11 C 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 ##BONDLIST= 1 2 S 2 3 S 3 4 D 3 5 S 2 6 S 6 7 D 7 8 S 8 9 D 9 10 S 10 11 D 11 6 S 1 12 S 1 13 S 2 14 S 5 15 S 7 16 S 8 17 S 9 18 S 10 19 S 11 20 S ##STEREOCENTER= 2 M 0 ##$MOLFILE= RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8030 -1.5951 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -0.2894 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0972 0.7820 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.5561 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 2.0988 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -0.1474 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.5408 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.3908 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 0.1597 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 0.5561 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 0.4028 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -1.7901 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.3479 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.2149 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.4530 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -0.9728 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.7125 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 0.2862 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 0.9863 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 0.7206 2.0665 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 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 1 12 1 0 1 13 1 0 2 14 1 1 5 15 1 0 7 16 1 0 8 17 1 0 9 18 1 0 10 19 1 0 11 20 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=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58886.00,0.0 ##XUNITS=PPM ##FIRSTX=10.793805455176399 ##LASTX=-1.218761886891076 ##MINX=-1.218761886891076 ##MAXX=10.793805455176399 ##XFACTOR=0.00018330002810884594 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.09728525295406898 ##LASTY=0.06347112815892847 ##MINY=-53.555834806335334 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58886@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58812@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58738@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58664@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58590@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58516@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58442@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-3390@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J -3464A%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3538@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3612@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3686@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3760@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3834@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3908@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3982@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4056@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4130@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4204@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4278@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4352@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4426@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4500@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4574@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4648@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4722@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%% -4796@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4870@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4944@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5018@%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5092@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%% -5166@%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5240@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5314@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5388@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5462@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5536@%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5610@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5684@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5758@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5832@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5906@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5980@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6054@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6128@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6202@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6276@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6350@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6424@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6498@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6572@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6646@%%% -6649@ $$ 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=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=29 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (4.2799835205078125, 175.20129620823852) (7.4505767822265625, 43.75673628688795) (7.44427490234375, 43.80232213552107) (7.43572998046875, 43.7904314319282) (7.4294281005859375, 43.77454151296022) (7.4871063232421875, 43.77570126296074) (7.482940673828125, 43.65421076008218) (7.4770660400390625, 43.632108049059994) (7.472900390625, 43.8114363501618) (7.488067626953125, 21.695829291498065) (7.4860382080078125, 22.321675492483976) (7.4840087890625, 22.342006918005215) (7.4819793701171875, 21.58372559374114) (7.4779205322265625, 21.58028956003659) (7.4759979248046875, 21.492850891932797) (7.473968505859375, 22.36122166997314) (7.4719390869140625, 21.79653380196705) (7.488067626953125, 21.695829291498065) (7.4860382080078125, 22.321675492483976) (7.4840087890625, 22.342006918005215) (7.4819793701171875, 21.58372559374114) (7.4779205322265625, 21.58028956003659) (7.4759979248046875, 21.492850891932797) (7.473968505859375, 22.36122166997314) (7.4719390869140625, 21.79653380196705) (7.4505767822265625, 43.75673628688795) (7.44427490234375, 43.80232213552107) (7.43572998046875, 43.7904314319282) (7.4294281005859375, 43.77454151296022) ##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 5888801 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=29 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (4.28, , <14>) (7.44,
, <16>) (7.44,
, <16>) (7.44,
, <16>) (7.44,
, <16>) (7.48,
, <17>) (7.48,
, <17>) (7.48,
, <17>) (7.48,
, <17>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.44,
, <20>) (7.44,
, <20>) (7.44,
, <20>) (7.44,
, <20>) ##END= ##END= ##TITLE=NP0000327, Submission ID 253, Experimental spectrum ##JCAMP-DX=4.24 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##DATA TYPE=LINK ##TITLE=2-Phenylglycine ##JCAMP-CS=3.7 ##ORIGIN=NP-MRD ##OWNER=NP-MRD ##BLOCK_ID=1 ##CROSS REFERENCE=NMR PEAK ASSIGNMENTS:BLOCK_ID=4 ##MOLFORM=C8 H9 N O2 ##ATOMLIST= 1 N 0 2 C 0 3 C 0 4 O 0 5 O 0 6 C 0 7 C 0 8 C 0 9 C 0 10 C 0 11 C 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 ##BONDLIST= 1 2 S 2 3 S 3 4 D 3 5 S 2 6 S 6 7 D 7 8 S 8 9 D 9 10 S 10 11 D 11 6 S 1 12 S 1 13 S 2 14 S 5 15 S 7 16 S 8 17 S 9 18 S 10 19 S 11 20 S ##STEREOCENTER= 2 M 0 ##$MOLFILE= RDKit 3D 20 20 0 0 0 0 0 0 0 0999 V2000 -1.8030 -1.5951 -0.2869 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4552 -0.2894 0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0972 0.7820 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.5561 -1.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8544 2.0988 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -0.1474 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.5408 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -0.3908 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7948 0.1597 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 0.5561 1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 0.4028 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 -1.7901 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -2.3479 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -0.2149 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1339 2.4530 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -0.9728 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.7125 -1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 0.2862 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 0.9863 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1154 0.7206 2.0665 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 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 1 12 1 0 1 13 1 0 2 14 1 1 5 15 1 0 7 16 1 0 8 17 1 0 9 18 1 0 10 19 1 0 11 20 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=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##.SHIFT REFERENCE=INTERNAL,DSS,58886.00,0.0 ##XUNITS=PPM ##FIRSTX=10.793805455176399 ##LASTX=-1.218761886891076 ##MINX=-1.218761886891076 ##MAXX=10.793805455176399 ##XFACTOR=0.00018330002810884594 ##NPOINTS=65536 ##YUNITS=ARBITRARY UNITS ##FIRSTY=0.09728525295406898 ##LASTY=0.06347112815892847 ##MINY=-53.555834806335334 ##MAXY=10000.0 ##YFACTOR=0.3051850947599719 ##XYDATA=(X++(Y..Y)), XYDATA $$ DIF 58886@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58812@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58738@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58664@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58590@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58516@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 58442@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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22446@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 22372@%%%%%%%%%%%%J%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 22298@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 22224@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%% 22150A%j%%%J%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 22076@%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 22002@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%%%%%% 21928@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 21854@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 21780@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 21706@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 21632@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J 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2829@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2754@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2679@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2604@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2529@%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%J%%%%%%%%%%%%%% 2454@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%% 2379@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2304@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2229@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2154@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2079@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 2004@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1929@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1854@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1779@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1704@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1629@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1554@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1479@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1404@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1329@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1254@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1179@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1104@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 1029@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 954@%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 878@%%%%%%%%%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 802@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 726@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%%%%%%%% 650@%%%%%%%%%%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%%%%%j%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%% 574@%%%%%%%%%%%%%%%%%%%%%%%%J%%%%J%%%J%J%J%J%J%%%%%j%j%j%%j%%j%%%j%%%%%j%%%%%%%% 498@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%J%%%%J%%J%JJ%JJJJKJ%J%% 422A4%jjjjjjjj%jj%%j%%j%%j%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%% 347a%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%J%%%%J%%%%j%%%%%j%%%%j%%%% 271@%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J%%%%%%%%%j%%%%%% 195b%%%%%j%%%j%%j%%%j%%%%J%%%%J%JJJJJJJJJ%J%%%j%%%%J%%JJ%J%J%%j%j%jj%%j%%%%%%%%% 119E%%%%%%%j%j%j%%j%%%%%%%%J%%%J%%%%%%%J%%J%J%J%J%%J%%%%j%%%j%%J%JJJKJKKKKKLKLLL 43C8MMNMOOPPPQQPQPPPPQRJ0J3J4J8K0K4K8L3L8M4N1N9O8P7Q8R8J08J15J20J17J10R2O6L3nl8 -2A565o7q6j01j09j11j09j02r4q6p7o8o1n4m7m1l6l2k7k4k0j7j4j3j0rqppoppppoponnnmmmlll -47C9lkkkjkjjjjj%%%%%JJ%%%%%j%jjjj%j%j%jj%%j%%%j%%%%%%%%%%%%%%%%j%%jjjjjj%jj%j%% -122Cj%%j%%j%j%jj%%%%%%j%%%%j%%j%%%%%%%J%JJJJJJJJ%J%J%J%%J%%%%%%j%%j%%%j%%j%j%%j -197A%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%J%%%%%%% -272B%%%j%%%%%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%j%%% -347@%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -422@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%J%%%%%%%%%%%%%%%%%%% -497@%%%%%%%%%%%J%%%%%%%%%%%%%%%%%%%%%J%%J%%J%J%J%J%J%%%%%%j%j%j%j%j%%j%%%%j%%%% -572A%%%%jJ%%%%%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -647@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% 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-2502@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2576@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2650@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2724@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2798@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2872@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -2946@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3020@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3094@%%%%%%%%%%%%%%%%%%%%%%%%%%%Jj%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3168@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3242@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3316@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3390@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J -3464A%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3538@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3612@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3686@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3760@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3834@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3908@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -3982@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4056@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4130@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4204@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4278@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4352@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4426@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4500@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4574@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4648@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4722@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%j%%%%%%%%%J%%%j%%%%%%%%%%%%%%%%%%%%%%%%% -4796@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4870@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -4944@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5018@%%%%%%%%%%%%%%%%%%%%%%%%%j%%%%J%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5092@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%% -5166@%%%%%%%%%%%%%%%%%%%%%%%%%J%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5240@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5314@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5388@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5462@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5536@%%%%%%%%%%%%%%%%%%%%%J%%%%%%%%%%j%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5610@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5684@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5758@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5832@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5906@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -5980@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6054@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6128@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6202@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6276@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6350@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6424@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6498@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6572@%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -6646@%%% -6649@ $$ 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=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=29 ##XUNITS=PPM ##YUNITS=ARBITRARY UNITS ##PEAK TABLE=(XY..XY) (4.2799835205078125, 175.20129620823852) (7.4505767822265625, 43.75673628688795) (7.44427490234375, 43.80232213552107) (7.43572998046875, 43.7904314319282) (7.4294281005859375, 43.77454151296022) (7.4871063232421875, 43.77570126296074) (7.482940673828125, 43.65421076008218) (7.4770660400390625, 43.632108049059994) (7.472900390625, 43.8114363501618) (7.488067626953125, 21.695829291498065) (7.4860382080078125, 22.321675492483976) (7.4840087890625, 22.342006918005215) (7.4819793701171875, 21.58372559374114) (7.4779205322265625, 21.58028956003659) (7.4759979248046875, 21.492850891932797) (7.473968505859375, 22.36122166997314) (7.4719390869140625, 21.79653380196705) (7.488067626953125, 21.695829291498065) (7.4860382080078125, 22.321675492483976) (7.4840087890625, 22.342006918005215) (7.4819793701171875, 21.58372559374114) (7.4779205322265625, 21.58028956003659) (7.4759979248046875, 21.492850891932797) (7.473968505859375, 22.36122166997314) (7.4719390869140625, 21.79653380196705) (7.4505767822265625, 43.75673628688795) (7.44427490234375, 43.80232213552107) (7.43572998046875, 43.7904314319282) (7.4294281005859375, 43.77454151296022) ##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 5888801 ##.OBSERVE FREQUENCY=600 ##.OBSERVE NUCLEUS=1H ##.SOLVENT NAME=H2O ##NPOINTS=29 ##XUNITS=PPM ##PEAK ASSIGNMENTS=(XMA) (4.28, , <14>) (7.44,
, <16>) (7.44,
, <16>) (7.44,
, <16>) (7.44,
, <16>) (7.48,
, <17>) (7.48,
, <17>) (7.48,
, <17>) (7.48,
, <17>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <18>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.48, , <19>) (7.44,
, <20>) (7.44,
, <20>) (7.44,
, <20>) (7.44,
, <20>) ##END= ##END=