ID,Axis_code,Spectrometer_frequency,Atom_type,Atom_isotope_number,Spectral_region,Magnetization_linkage_ID,Under_sampling_type,Sweep_width,Sweep_width_units,Value_first_point,Absolute_peak_positions,Acquisition,Center_frequency_offset,Encoding_code,Encoded_reduced_dimension_ID,Sf_ID,Entry_ID,Spectral_peak_list_ID
1,,,N,15,HN,1,,2563,,,,,,,,7665,11017,1
2,,,H,1,H,2,,8550,,,,,,,,7665,11017,1
3,,,H,1,HN,1,,15009,,,,,,,,7665,11017,1
1,,,C,13,HC,1,,4522,,,,,,,,7666,11017,2
2,,,H,1,H,2,,8692,,,,,,,,7666,11017,2
3,,,H,1,HC aliph,1,,12001,,,,,,,,7666,11017,2
1,,,C,13,HC arom,1,,5652,,,,,,,,7667,11017,3
2,,,H,1,H,2,,8692,,,,,,,,7667,11017,3
3,,,H,1,HC arom,1,,12001,,,,,,,,7667,11017,3
1,,,H,1,H,,,7800.312,,,,,,,,20861,15002,1
2,,,C,13,C,,,5279.831,,,,,,,,20861,15002,1
3,,,H,1,H,,,9615.385,,,,,,,,20861,15002,1
1,,,C,13,CO,,,4528.986,,,,,,,,20862,15002,2
2,,,N,15,N,,,1947.040,,,,,,,,20862,15002,2
3,,,H,1,HN,,,9615.385,,,,,,,,20862,15002,2
1,,,C,13,"CA,CB",,,10570.824,,,,,,,,20863,15002,3
2,,,N,15,N,,,1947.040,,,,,,,,20863,15002,3
3,,,H,1,HN,,,9615.385,,,,,,,,20863,15002,3
1,,,H,1,H,,,,,,,,,,,21124,15025,1
2,,,C,13,C,,,,,,,,,,,21124,15025,1
1,,,H,1,H,,,14513.788,,,,,,,,21741,15063,1
2,,,H,1,H,,,11001.1,,,,,,,,21741,15063,1
3,,,C,13,C,,,13797.661,,,,,,,,21741,15063,1
1,,,H,1,H,,,14513.788,,,,,,,,21742,15063,2
2,,,H,1,H,,,10000,,,,,,,,21742,15063,2
3,,,C,13,C,,,6499.838,,,,,,,,21742,15063,2
1,,,H,1,H,,,15015.015,,,,,,,,21743,15063,3
2,,,H,1,H,,,9090.909,,,,,,,,21743,15063,3
3,,,N,15,N,,,2280.632,,,,,,,,21743,15063,3
1,,,H,1,all H's,,,8618.832,,,,,,,,22261,15089,1
2,,,C,1,aliphatic C's,,,4522.840,,,,,,,,22261,15089,1
3,,,H,1,aliphatic H's,,,13522.650,,,,,,,,22261,15089,1
1,,,H,1,all H's,,,8618.832,,,,,,,,22262,15089,2
2,,,C,1,aromatic C's,,,5653.710,,,,,,,,22262,15089,2
3,,,H,1,aromatic H's,,,13522.650,,,,,,,,22262,15089,2
1,,,H,1,all H's,,,8993.233,,,,,,,,22263,15089,3
2,,,C,1,all N's,,,2278.423,,,,,,,,22263,15089,3
3,,,H,1,amide H's side chain NH's,,,13522.650,,,,,,,,22263,15089,3
1,,,H,1,HN,,,10000,,,,,,,,22287,15090,1
2,,,N,15,N,,,2500,,,,,,,,22287,15090,1
3,,,H,1,H,,,10000,,,,,,,,22287,15090,1
1,,,H,1,H aliphatic,,,10000,,,,,,,,22288,15090,2
2,,,C,13,C aliphatic,,,16200,,,,,,,,22288,15090,2
3,,,H,1,H,,,10000,,,,,,,,22288,15090,2
1,,,H,1,H aromatic,,,10000,,,,,,,,22289,15090,3
2,,,C,13,C aromatic,,,5400,,,,,,,,22289,15090,3
3,,,H,1,H,,,10000,,,,,,,,22289,15090,3
1,,,H,1,H,,,18,,,,,,,,22459,15100,1
2,,,H,1,H,,,13,,,,,,,,22459,15100,1
3,,,N,15,HN,,,16.6,,,,,,,,22459,15100,1
1,,,C,13,C,,,3521.7,,,,,,,,22610,15109,1
2,,,H,1,H,,,6202.51,,,,,,,,22610,15109,1
3,,,H,1,HC,,,4862.29,,,,,,,,22610,15109,1
1,,,N,15,N,,,1419.34,,,,,,,,22611,15109,2
2,,,H,1,H,,,6202.51,,,,,,,,22611,15109,2
3,,,H,1,HN,,,2509.79,,,,,,,,22611,15109,2
1,,,C,13,C,,,3522.1,,,,,,,,22612,15109,3
2,,,H,1,H,,,7002.8,,,,,,,,22612,15109,3
3,,,H,1,HC,,,6202.5,,,,,,,,22612,15109,3
3,,,C,13,C,,,5400,,,,,,,,23056,15133,1
3,,,H,1,H,,,10000,,,,,,,,23056,15133,1
3,,,N,15,N,,,2500,,,,,,,,23056,15133,1
3,,,N,15,amide,,,2500,,,,,,,,23057,15133,2
1,,,H,1,HN,1,,12001.2,,,,,,,,23176,15139,1
2,,,H,1,H,2,,8542.97,,,,,,,,23176,15139,1
3,,,N,15,N,1,,2699.97,,,,,,,,23176,15139,1
1,,,H,1,HC,1,,12001,,,,,,,,23177,15139,2
2,,,H,1,H,2,,8543,,,,,,,,23177,15139,2
3,,,C,13,C,1,,4523,,,,,,,,23177,15139,2
1,,,H,1,HC,1,,12001,,,,,,,,23178,15139,3
2,,,H,1,H,2,,8543,,,,,,,,23178,15139,3
3,,,C,13,C,1,,5653,,,,,,,,23178,15139,3
1,,,H,1,HC,1,,8000,,,,,,,,23179,15139,4
2,,,H,1,H,2,,4202,,,,,,,,23179,15139,4
3,,,C,13,C,1,,3124,,,,,,,,23179,15139,4
1,,,H,1,HC,,,12,,,,,,,,23415,15153,1
2,,,H,1,H,,,12,,,,,,,,23415,15153,1
3,,,C,13,Aliphatic,,,60,,,,,,,,23415,15153,1
1,,,H,1,HN,,,12,,,,,,,,23416,15153,2
2,,,H,1,H,,,12,,,,,,,,23416,15153,2
3,,,N,13,full,,,35,,,,,,,,23416,15153,2
1,,,H,1,H,,,12,,,,,,,,23531,15159,1
1,,,H,1,H,,,12,,,,,,,,23532,15159,2
1,,,N,15,N,1,,2399.962,,,,,,,,23699,15167,1
2,,,H,1,H,,,7943.746,,,,,,,,23699,15167,1
3,,,H,1,HN,1,,12001.200,,,,,,,,23699,15167,1
1,,,C,13,Aliphatic C,1,,4522.840,,,,,,,,23700,15167,2
2,,,H,1,H,,,7944.389,,,,,,,,23700,15167,2
3,,,H,1,Aliphatic H,1,,12001.200,,,,,,,,23700,15167,2
1,,,C,13,Aromatic C,1,,5653.311,,,,,,,,23701,15167,3
2,,,H,1,H,,,7944.389,,,,,,,,23701,15167,3
3,,,H,1,Aromatic H,1,,12001.200,,,,,,,,23701,15167,3
1,,,C,13,Aliphatic C,1,,3614.186,,,,,,,,23702,15167,4
2,,,H,1,H,,,6587.615,,,,,,,,23702,15167,4
3,,,H,1,Aliphatic H,1,,10000.000,,,,,,,,23702,15167,4
1,,,C,13,C,1,,3124.268,,,,,,,,23703,15167,5
2,,,C,13,C,2,,3124.268,,,,,,,,23703,15167,5
3,,,H,1,H,2,,4201.681,,,,,,,,23703,15167,5
4,,,H,1,Aliphatic H,1,,8000.000,,,,,,,,23703,15167,5
1,,,N,15,N,3,,1410.294,,,,,,,,24139,15190,1
2,,,H,1,H,,,7199.424,,,,,,,,24139,15190,1
3,,,H,1,HN,1,,2406.329,,,,,,,,24139,15190,1
1,,,C,13,aliphatic,3,,10559.662,,,,,,,,24140,15190,2
2,,,H,1,H,,,7199.424,,,,,,,,24140,15190,2
3,,,H,1,aliphatic,1,,3907.653,,,,,,,,24140,15190,2
1,,,C,13,aromatic,3,,3773.585,,,,,,,,24141,15190,3
2,,,H,1,H,,,5305.363,,,,,,,,24141,15190,3
3,,,H,1,aromatic,1,,1760.630,,,,,,,,24141,15190,3
1,,,C,13,aliphatic,3,,13099.509,,,,,,,,24142,15190,4
2,,,H,1,H,,,8338.606,,,,,,,,24142,15190,4
3,,,H,1,aliphatic,1,,5127.813,,,,,,,,24142,15190,4
1,,,1H,1,H,,,9803.922,,,,,,,,24384,15203,1
2,,,15N,15,N,1,,2099.958,,,,,,,,24384,15203,1
3,,,1H,1,NH,1,,9803.922,,,,,,,,24384,15203,1
1,,,1H,1,H,,,9803.922,,,,,,,,24385,15203,2
2,,,13C,13,C,1,,4224.757,,,,,,,,24385,15203,2
3,,,1H,1,H,1,,9803.922,,,,,,,,24385,15203,2
1,,,1H,1,H,,,9803.922,,,,,,,,24386,15203,3
2,,,13C,13,C,1,,4224.757,,,,,,,,24386,15203,3
3,,,1H,1,H,1,,9803.922,,,,,,,,24386,15203,3
1,,,N,15,N,1,,2166.026,,,,,,,,25352,15258,1
2,,,H,1,H,2,,7199.4,,,,,,,,25352,15258,1
3,,,H,1,HN,1,,13008.13,,,,,,,,25352,15258,1
1,,,C,13,C,1,,5653.71,,,,,,,,25353,15258,2
2,,,H,1,H,2,,7199.4,,,,,,,,25353,15258,2
3,,,H,1,HC,1,,13008.13,,,,,,,,25353,15258,2
1,,,C,13,C arom,1,,5653.71,,,,,,,,25354,15258,3
2,,,H,1,H,2,,7199.4,,,,,,,,25354,15258,3
3,,,H,1,HC arom,1,,13008.13,,,,,,,,25354,15258,3
1,,,C,13,C aliph,1,,3622.254,,,,,,,,25355,15258,4
2,,,H,1,H,2,,6121.8,,,,,,,,25355,15258,4
3,,,H,1,HC aliph,1,,11001.1,,,,,,,,25355,15258,4
1,,,C,13,C aliph,1,,3124.3,,,,,,,,25356,15258,5
2,,,C,13,C aliph,2,,3124.3,,,,,,,,25356,15258,5
3,,,H,1,HC aliph,2,,8000,,,,,,,,25356,15258,5
4,,,H,1,HC aliph,1,,4201.7,,,,,,,,25356,15258,5
1,,,C,13,C,1,,3615.3,,,,,,,,25357,15258,6
2,,,H,1,H,2,,6121.8,,,,,,,,25357,15258,6
3,,,H,1,HC,1,,10000,,,,,,,,25357,15258,6
1,,,H,1,H,,,10,,,,,,,,25460,15265,1
2,,,H,1,H,,,10,,,,,,,,25460,15265,1
3,,,C,13,Caro,,,28,,,,,,,,25460,15265,1
1,,,H,1,H,,,10,,,,,,,,25461,15265,2
2,,,H,1,H,,,10,,,,,,,,25461,15265,2
3,,,C,13,C,,,28,,,,,,,,25461,15265,2
1,,,H,1,H,,,10,,,,,,,,25462,15265,3
2,,,H,1,H,,,10,,,,,,,,25462,15265,3
3,,,N,15,N,,,33,,,,,,,,25462,15265,3
1,,,N,15,N,,,2000.0,,,,,,,,25562,15270,1
2,,,H,1,H,,,5999.7,,,,,,,,25562,15270,1
3,,,H,1,HN,,,2710.938,,,,,,,,25562,15270,1
1,,,C,13,C_aliphatic,,,4000.0,,,,,,,,25563,15270,2
2,,,H,1,H,,,5999.7,,,,,,,,25563,15270,2
3,,,H,1,HC,,,5703.125,,,,,,,,25563,15270,2
1,,,C,13,C_aliphatic,,,11198.208,,,,,,,,25564,15270,3
2,,,H,1,H,,,13976.49,,,,,,,,25564,15270,3
3,,,H,1,HC,,,5689.348,,,,,,,,25564,15270,3
1,,,C,13,C_aromatic,,,8051.530,,,,,,,,25565,15270,4
2,,,H,1,H,,,9606.148,,,,,,,,25565,15270,4
3,,,H,1,HC_aromatic,,,1613.072,,,,,,,,25565,15270,4
1,,,H,1,all H's,,,9199.632,,,,,,,,25801,15281,1
2,,,C,1,aliphatic C's,,,4828.585,,,,,,,,25801,15281,1
3,,,H,1,aliphatic H's,,,11160.714,,,,,,,,25801,15281,1
1,,,H,1,all H's,,,9199.632,,,,,,,,25802,15281,2
2,,,C,1,aromatic C's,,,6038.647,,,,,,,,25802,15281,2
3,,,H,1,aromatic H's,,,11160.714,,,,,,,,25802,15281,2
1,,,H,1,all H's,,,11198.208,,,,,,,,25803,15281,3
2,,,C,1,all N's,,,2838.490,,,,,,,,25803,15281,3
3,,,H,1,amide H's side chain NH's,,,11160.714,,,,,,,,25803,15281,3
1,,,N,15,N,1,,1215.800,,,,,,,,26381,15317,1
2,,,H,1,H,2,,5998.466,,,,,,,,26381,15317,1
3,,,H,1,HN,1,,10787.487,,,,,,,,26381,15317,1
1,,,C,13,C,1,,3620.07,,,,,,,,26382,15317,2
2,,,H,1,H,2,,5998.80,,,,,,,,26382,15317,2
3,,,H,1,HC,1,,11001.10,,,,,,,,26382,15317,2
1,,,C,13,C arom,1,,4525.143,,,,,,,,26383,15317,3
2,,,H,1,H,2,,5998.8,,,,,,,,26383,15317,3
3,,,H,1,HC arom,1,,11001.1,,,,,,,,26383,15317,3
1,,,C,13,C aliph,1,,3121.342,,,,,,,,26384,15317,4
2,,,C,13,C aliph,2,,3121.342,,,,,,,,26384,15317,4
3,,,H,1,HC aliph,2,,8000.00,,,,,,,,26384,15317,4
4,,,H,1,HC aliph,1,,4197.27,,,,,,,,26384,15317,4
1,,,C,13,10-80ppm,,,70,,,,,,,,26443,15320,1
2,,,H,1,-1 -11ppm,,,12,,,,,,,,26443,15320,1
3,,,H,1,-1 -11ppm,,,12,,,,,,,,26443,15320,1
1,,,N,15,95-135,,,40,,,,,,,,26444,15320,2
2,,,H,1,-1 -11ppm,,,12,,,,,,,,26444,15320,2
3,,,H,1,-1 -11ppm,,,12,,,,,,,,26444,15320,2
1,,,N,15,15N,,,1900.00,,,,,,,,26495,15324,1
2,,,H,1,1H,,,6362.00,,,,,,,,26495,15324,1
3,,,H,1,1H,,,11990.41,,,,,,,,26495,15324,1
1,,,N,15,N,,,1115.20,,,,,,,,26646,15333,1
2,,,H,1,H,,,5505.577,,,,,,,,26646,15333,1
3,,,H,1,HN,,,7002.801,,,,,,,,26646,15333,1
1,,,C,13,C_aliphatic,,,3018.412,,,,,,,,26647,15333,2
2,,,H,1,H,,,5503.577,,,,,,,,26647,15333,2
3,,,H,1,HC_aliphatic,,,7002.801,,,,,,,,26647,15333,2
1,,,C,13,C_aromatic,,,3773.585,,,,,,,,26648,15333,3
2,,,H,1,H,,,5503.577,,,,,,,,26648,15333,3
3,,,H,1,HC_aromatic,,,7002.801,,,,,,,,26648,15333,3
1,,,H,1,all H's,,,11.497,,,,,,,,26717,15335,1
2,,,C,13,all C's,,,23.997,,,,,,,,26717,15335,1
3,,,H,1,aliphatic H's & aromatic H's,,,14.000,,,,,,,,26717,15335,1
1,,,H,1,all H's,,,11.497,,,,,,,,26718,15335,2
2,,,N,15,all N's,,,24.998,,,,,,,,26718,15335,2
3,,,H,1,aliphatic H's & aromatic H's,,,14.000,,,,,,,,26718,15335,2
1,,,H,1,all H's excpt fast exch NH(NH2),,,11.497,,,,,,,,26719,15335,3
2,,,C,13,all C's,,,23.997,,,,,,,,26719,15335,3
3,,,H,1,aliphatic H's & aromatic H's,,,14.000,,,,,,,,26719,15335,3
1,,,H,1,All,,,9606.147,,,,,,,,26759,15337,1
2,,,C,13,Aliphatic,,,4828.585,,,,,,,,26759,15337,1
3,,,H,1,Aliphatic,,,11160.7139,,,,,,,,26759,15337,1
1,,,H,1,All,,,9606.147,,,,,,,,26760,15337,2
2,,,C,13,Aromatic,,,6038.647,,,,,,,,26760,15337,2
3,,,H,1,Aromatic,,,11160.714,,,,,,,,26760,15337,2
1,,,H,1,All,,,9606.147,,,,,,,,26761,15337,3
2,,,N,15,Amide,,,2189.621,,,,,,,,26761,15337,3
3,,,H,1,Amide,,,11160.714,,,,,,,,26761,15337,3
1,,,1H,1,H,,,6898.236,,,,,,,,26800,15338,1
2,,,15N,15,N,,,2000.000,,,,,,,,26800,15338,1
3,,,1H,1,HN,,,10787.487,,,,,,,,26800,15338,1
1,,,1H,1,H,,,6898.236,,,,,,,,26801,15338,2
2,,,13C,13,C,,,12066.365,,,,,,,,26801,15338,2
3,,,1H,1,Aliphatic H,,,11001.100,,,,,,,,26801,15338,2
1,,,1H,1,H,,,6898.236,,,,,,,,26802,15338,3
2,,,13C,13,C,,,12066.365,,,,,,,,26802,15338,3
3,,,1H,1,Aliphatic H,,,11001.100,,,,,,,,26802,15338,3
1,,,1H,1,H,,,6898.236,,,,,,,,26803,15338,4
2,,,13C,13,C,,,4524.119,,,,,,,,26803,15338,4
3,,,1H,1,Aromatic H,,,11001.100,,,,,,,,26803,15338,4
1,,,H,1,All,,,9199.632,,,,,,,,26842,15339,1
2,,,C,13,Aliphatic,,,4828.585,,,,,,,,26842,15339,1
3,,,H,1,Aliphatic,,,11160.714,,,,,,,,26842,15339,1
1,,,H,1,All,,,9199.632,,,,,,,,26843,15339,2
2,,,C,13,Aromatic,,,4828.585,,,,,,,,26843,15339,2
3,,,H,1,Aromatic,,,11160.714,,,,,,,,26843,15339,2
1,,,H,1,All,,,9199.632,,,,,,,,26844,15339,3
2,,,N,15,Amide nitrogen,,,1784.121,,,,,,,,26844,15339,3
3,,,H,1,Amide proton,,,11160.714,,,,,,,,26844,15339,3
1,,,H,1,all,,,8000,,,,,,,,26900,15341,1
2,,,C,13,aliphatic,,,3619.25,,,,,,,,26900,15341,1
3,,,H,1,aliphatic,,,8000,,,,,,,,26900,15341,1
1,,,H,1,all H's,,,11.497,,,,,,,,26951,15343,1
2,,,C,13,all C's,,,23.997,,,,,,,,26951,15343,1
3,,,H,1,aliphatic H's & aromatic H's,,,14.000,,,,,,,,26951,15343,1
1,,,H,1,all H's,,,11.497,,,,,,,,26952,15343,2
2,,,N,15,"NH, NH2",,,27.002,,,,,,,,26952,15343,2
3,,,H,1,H amide,,,14.000,,,,,,,,26952,15343,2
3,,,N,15,N,,,20.00,,,,,,,,26972,15344,1
3,,,C,13,C,,,3600.03600036,,,,,,,,26973,15344,2
1,,,H,1,all H's,,,11.497,,,,,,,,27242,15356,1
2,,,C,13,all C's,,,23.997,,,,,,,,27242,15356,1
3,,,H,1,aliphatic H's & aromatic H's,,,14.000,,,,,,,,27242,15356,1
1,,,H,1,all H's excpt fast exch NH(NH2),,,11.497,,,,,,,,27243,15356,2
2,,,C,13,aliph C's,,,23.997,,,,,,,,27243,15356,2
3,,,H,15,aliphatic H's,,,14.000,,,,,,,,27243,15356,2
1,,,H,1,all H's,,,11.497,,,,,,,,27244,15356,3
2,,,N,15,all N's,,,23.079,,,,,,,,27244,15356,3
3,,,H,1,amide H,,,14.000,,,,,,,,27244,15356,3
1,,,H,1,H,,,6265.664,,,,,,,,28441,15419,1
2,,,C,13,C,,,4424.779,,,,,,,,28441,15419,1
3,,,H,1,H,,,1505.228,,,,,,,,28441,15419,1
1,,,H,1,H,,,6265.664,,,,,,,,28442,15419,2
2,,,C,13,C,,,9433.962,,,,,,,,28442,15419,2
3,,,H,1,H,,,3102.238,,,,,,,,28442,15419,2
1,,,H,1,H,,,7199.424,,,,,,,,28443,15419,3
2,,,C,13,C,,,9208.103,,,,,,,,28443,15419,3
3,,,H,1,H,,,4202.306,,,,,,,,28443,15419,3
1,,,H,1,H,,,7199.424,,,,,,,,28444,15419,4
2,,,N,15,N,,,1702.997,,,,,,,,28444,15419,4
3,,,H,1,H,,,7183.908,,,,,,,,28444,15419,4
1,,,N,15,N,1,,1519.0,,,,,,,,29190,15456,1
2,,,H,1,H,2,,7500,,,,,,,,29190,15456,1
3,,,H,1,HN,1,,12001.2,,,,,,,,29190,15456,1
1,,,C,13,C,1,,4522.3,,,,,,,,29191,15456,2
2,,,H,1,H,2,,7500.5,,,,,,,,29191,15456,2
3,,,H,1,HC,1,,12001.2,,,,,,,,29191,15456,2
1,,,C,13,C,1,,3768.6,,,,,,,,29192,15456,3
2,,,H,1,H,2,,7500.5,,,,,,,,29192,15456,3
3,,,H,1,HC,1,,12001.2,,,,,,,,29192,15456,3
1,,,C,13,C,1,,3620.07,,,,,,,,29193,15456,4
2,,,H,1,H,2,,5998.8,,,,,,,,29193,15456,4
3,,,H,1,HC,1,,11001.1,,,,,,,,29193,15456,4
1,,,C,13,C,1,,3121.3,,,,,,,,29194,15456,5
2,,,C,13,C,2,,3121.3,,,,,,,,29194,15456,5
3,,,H,1,CH,2,,4197.3,,,,,,,,29194,15456,5
4,,,H,1,HC,1,,8000,,,,,,,,29194,15456,5
1,,,1H,1,H,,,5998.466,,,,,,,,29315,15462,1
2,,,15N,15,N,,,1700.030,,,,,,,,29315,15462,1
3,,,1H,1,HN,,,10810.811,,,,,,,,29315,15462,1
1,,,1H,1,H,,,5998.800,,,,,,,,29316,15462,2
2,,,13C,13,C,,,10558.268,,,,,,,,29316,15462,2
3,,,1H,1,Aliphatic H,,,11001.100,,,,,,,,29316,15462,2
1,,,1H,1,H,,,5998.800,,,,,,,,29317,15462,3
2,,,13C,13,C,,,3016.705,,,,,,,,29317,15462,3
3,,,1H,1,Aromatic H,,,11001.100,,,,,,,,29317,15462,3
1,,,H,1,H,,,11,,,,,,,,29430,15468,1
2,,,H,1,H,,,11,,,,,,,,29430,15468,1
3,,,N,15,N,,,33,,,,,,,,29430,15468,1
1,,,H,1,H,,,11,,,,,,,,29431,15468,2
2,,,H,1,H,,,11,,,,,,,,29431,15468,2
3,,,C,13,C,,,28,,,,,,,,29431,15468,2
1,,,H,1,N,,,,,,,,,,,29578,15476,1
2,,,C,13,H,,,,,,,,,,,29578,15476,1
3,,,H,1,H,,,,,,,,,,,29578,15476,1
1,,,H,1,,,,,,,,,,,,29579,15476,2
2,,,N,15,,,,,,,,,,,,29579,15476,2
3,,,H,1,,,,,,,,,,,,29579,15476,2
1,,,H,1,amide,,,6000.6,,,,,,,,29707,15482,1
2,,,N,15,amide,,,1944.3,,,,,,,,29707,15482,1
3,,,H,1,all,,,12001.20012,,,,,,,,29707,15482,1
1,,,H,1,aliphatic,,,12001.20012,,,,,,,,29708,15482,2
2,,,C,13,aliphatic,,,5285.41226216,,,,,,,,29708,15482,2
3,,,H,1,all,,,12001.20012,,,,,,,,29708,15482,2
1,,,H,1,aromatic,,,6000.6,,,,,,,,29709,15482,3
2,,,C,13,aromatic,,,5285.41226216,,,,,,,,29709,15482,3
3,,,H,1,all,,,12001.20012,,,,,,,,29709,15482,3
1,,,C,13,aliphatic and aromatic,,,,,,,,,,,29872,15491,1
1,,,N,15,amide,,,,,,,,,,,29872,15491,1
2,,,H,1,all,,,,,,,,,,,29872,15491,1
3,,,H,1,all,,,,,,,,,,,29872,15491,1
1,,,C,13,aliphatic and aromatic,,,,,,,,,,,29873,15491,2
1,,,N,15,amide,,,,,,,,,,,29873,15491,2
2,,,H,1,all,,,,,,,,,,,29873,15491,2
3,,,H,1,all,,,,,,,,,,,29873,15491,2
1,,,H,1,indirect 1H noe correlation,,,11,,,,,,,,31316,15568,1
2,,,C,13,13C frequency labeling,,,150,,,,,,,,31316,15568,1
3,,,H,1,direct detect 1H,,,11,,,,,,,,31316,15568,1
1,,,H,1,indirect 1H noe correlation,,,11,,,,,,,,31317,15568,2
2,,,C,13,13C frequency labeling,,,150,,,,,,,,31317,15568,2
3,,,H,1,direct detect 1H,,,11,,,,,,,,31317,15568,2
1,,,H,1,indirect 1H noe correlation,,,11,,,,,,,,31318,15568,3
2,,,N,15,15N frequency labeling,,,150,,,,,,,,31318,15568,3
3,,,H,1,direct detect 1H,,,11,,,,,,,,31318,15568,3
1,,,C,13,aliphatic and aromatic,,,14084.5070422535,,,,,,,,31421,15573,1
1,,,N,15,amide,,,2513.852,,,,,,,,31421,15573,1
2,,,H,1,all,,,11198.2082866741,,,,,,,,31421,15573,1
3,,,H,1,all,,,11160.7142857143,,,,,,,,31421,15573,1
1,,,C,13,aliphatic and aromatic,,,14084.5070422535,,,,,,,,31422,15573,2
1,,,N,15,amide,,,2513.852,,,,,,,,31422,15573,2
2,,,H,1,all,,,11198.2082866741,,,,,,,,31422,15573,2
3,,,H,1,all,,,11160.7142857143,,,,,,,,31422,15573,2
1,,,C,13,,,,,,,,,,,,31423,15573,3
1,,,C,13,aliphatic and aromatic,,,,,,,,,,,31424,15573,4
1,,,N,15,amide,,,,,,,,,,,31424,15573,4
2,,,H,1,all,,,,,,,,,,,31424,15573,4
3,,,H,1,all,,,,,,,,,,,31424,15573,4
1,,,H,1,H,,,9606.148,,,,,,,,31488,15576,1
2,,,C,13,Caromatics,,,8051.530,,,,,,,,31488,15576,1
3,,,H,1,Haromatics,,,1923.697,,,,,,,,31488,15576,1
1,,,H,1,H,,,9285.051,,,,,,,,31489,15576,2
2,,,C,13,C,,,15082.956,,,,,,,,31489,15576,2
3,,,H,1,H,,,5607.605,,,,,,,,31489,15576,2
1,,,H,1,H,,,7002.801,,,,,,,,31490,15576,3
2,,,N,15,N,,,2000.000,,,,,,,,31490,15576,3
3,,,H,1,H,,,2899.597,,,,,,,,31490,15576,3
1,,,N,15,N,,,2067.825,,,,,,,,31653,15585,1
2,,,H,1,H,,,7199.424,,,,,,,,31653,15585,1
3,,,H,1,HN,,,2703.571,,,,,,,,31653,15585,1
1,,,C,13,C_aliphatic,,,15082.956,,,,,,,,31654,15585,2
2,,,H,1,H,,,8403.361,,,,,,,,31654,15585,2
3,,,H,1,HC_aliphatic,,,5203.401,,,,,,,,31654,15585,2
1,,,C,13,C_aromatic,,,6038.671,,,,,,,,31655,15585,3
2,,,H,1,H,,,10405.827,,,,,,,,31655,15585,3
3,,,H,1,HC_aromatic,,,2806.527,,,,,,,,31655,15585,3
1,,,N,15,15N,,,2067.80,,,,,,,,31823,15595,1
2,,,H,1,1H,,,8389.26,,,,,,,,31823,15595,1
3,,,H,1,1H,,,8389.26,,,,,,,,31823,15595,1
1,,,C,13,13C,,,13280.75,,,,,,,,31824,15595,2
2,,,H,1,1H,,,9602.68,,,,,,,,31824,15595,2
3,,,H,1,1H,,,9615.38,,,,,,,,31824,15595,2
1,,,H,1,H,,,9623.46,,,,,,,,31976,15603,1
2,,,C,13,C,,,14084.507,,,,,,,,31976,15603,1
3,,,H,1,H,,,11160.714,,,,,,,,31976,15603,1
1,,,H,1,H,,,9623.46,,,,,,,,31977,15603,2
2,,,N,15,N,,,14084.507,,,,,,N simultaneously acquired in C,,31977,15603,2
3,,,H,1,H,,,11160.714,,,,,,,,31977,15603,2
1,,,H,1,H,,,9623.46,,,,,,,,31978,15603,3
2,,,C,13,C,,,14084.507,,,,,,,,31978,15603,3
3,,,H,1,H,,,11160.714,,,,,,,,31978,15603,3
1,,,H,1,H,,,9623.46,,,,,,,,31979,15603,4
2,,,C,13,C,,,14084.507,,,,,,,,31979,15603,4
3,,,H,1,aliphatic H's & aromatic H's,,,11160.714,,,,,,,,31979,15603,4
1,,,N,15,amide,,,1944.3,,,,,,,,32005,15604,1
2,,,H,1,all H,,,9756.1,,,,,,,,32005,15604,1
3,,,H,1,amide,,,4878.05,,,,,,,,32005,15604,1
1,,,C,13,aliphatic,,,5285.4,,,,,,,,32006,15604,2
2,,,H,1,all H,,,9756.1,,,,,,,,32006,15604,2
3,,,H,1,aliphatic,,,9756.1,,,,,,,,32006,15604,2
1,,,C,13,aromatic,,,5285.4,,,,,,,,32007,15604,3
2,,,H,1,all H,,,4878.05,,,,,,,,32007,15604,3
3,,,H,1,aromatic,,,9756.1,,,,,,,,32007,15604,3
1,,,H,1,amide,,,5000,,,,,,,,32172,15611,1
2,,,N,15,amide,,,2434.11,,,,,,,,32172,15611,1
3,,,H,1,all,,,10000,,,,,,,,32172,15611,1
1,,,H,1,aliphatic,,,10000,,,,,,,,32173,15611,2
2,,,C,13,aliphatic,,,5285.41,,,,,,,,32173,15611,2
3,,,H,1,all,,,10000,,,,,,,,32173,15611,2
1,,,H,1,aromatic,,,5000,,,,,,,,32174,15611,3
2,,,C,13,aromatic,,,5285.41,,,,,,,,32174,15611,3
3,,,H,1,all,,,10000,,,,,,,,32174,15611,3
3,,,N,15,HN,,,1723.241,,,,,,,,32527,15632,1
3,,,C,13,CB,,,11318.141,,,,,,,,32528,15632,2
1,,,H,1,All H,,,15,,,,,,,,32923,15652,1
2,,,C,13,All C,,,150,,,,,,,,32923,15652,1
3,,,H,1,ali+aro H,,,20,,,,,,,,32923,15652,1
1,,,H,1,All H,,,15,,,,,,,,32924,15652,2
2,,,N,15,All N,,,35,,,,,,,,32924,15652,2
3,,,H,1,HN,,,20,,,,,,,,32924,15652,2
1,,,N,15,15N,,,2550.04,,,,,,,,33106,15661,1
2,,,H,1,1H,,,9000.00,,,,,,,,33106,15661,1
3,,,H,1,1H,,,13008.13,,,,,,,,33106,15661,1
1,,,C,13,13C,,,3622.20,,,,,,,,33107,15661,2
2,,,H,1,1H,,,7199.42,,,,,,,,33107,15661,2
3,,,H,1,1H,,,11001.10,,,,,,,,33107,15661,2
1,,,H,1,H,,,6001.56,,,,,,,,33189,15665,1
1,,,N,15,15N,,,2433.09,,,,,,,,33345,15674,1
2,,,H,1,1H,,,9606.15,,,,,,,,33345,15674,1
3,,,H,1,1H,,,11160.71,,,,,,,,33345,15674,1
1,,,C,13,13C,,,13678.89,,,,,,,,33346,15674,2
2,,,H,1,1H,,,9606.15,,,,,,,,33346,15674,2
3,,,H,1,1H,,,11160.71,,,,,,,,33346,15674,2
1,,,C,13,13C,,,6035.00,,,,,,,,33347,15674,3
2,,,H,1,1H,,,9606.15,,,,,,,,33347,15674,3
3,,,H,1,1H,,,11160.71,,,,,,,,33347,15674,3
1,,,HN,1,HN,1,,10797.7,,,,,,,,33511,15683,1
2,,,H,1,H,2,,6598.4,,,,,,,,33511,15683,1
3,,,N,15,N,1,,2553.1,,,,,,,,33511,15683,1
1,,,HC,1,HCaliph,1,,10797.7,,,,,,,,33512,15683,2
2,,,H,1,H,2,,6598.4,,,,,,,,33512,15683,2
3,,,C,13,C,1,,3620.1,,,,,,,,33512,15683,2
1,,,HC,1,HCaliph,1,,12755.1,,,,,,,,33513,15683,3
2,,,H,1,H,2,,16000,,,,,,,,33513,15683,3
3,,,C,13,C,1,,7140.9,,,,,,,,33513,15683,3
1,,,HC,1,HCarom,1,,11001.1,,,,,,,,33514,15683,4
2,,,H,1,H,2,,7798.8,,,,,,,,33514,15683,4
3,,,C,13,C,1,,3016.8,,,,,,,,33514,15683,4
1,,,H,1,H,1,,8000,,,,,,,,33515,15683,5
2,,,H,1,H,2,,4197.3,,,,,,,,33515,15683,5
3,,,C,13,C,2,,3121.3,,,,,,,,33515,15683,5
4,,,C,13,C,1,,3121.3,,,,,,,,33515,15683,5
1,,,N,15,15N,,,2433.090,,,,,,,,33712,15695,1
2,,,H,1,1H,,,11160.714,,,,,,,,33712,15695,1
3,,,H,1,1H,,,11160.714,,,,,,,,33712,15695,1
1,,,C,13,13C,,,14084.507,,,,,,,,33713,15695,2
2,,,H,1,1H,,,11198.208,,,,,,,,33713,15695,2
3,,,H,1,1H,,,11160.714,,,,,,,,33713,15695,2
1,,,C,13,13C,,,4828.585,,,,,,,,33714,15695,3
2,,,H,1,1H,,,11160.714,,,,,,,,33714,15695,3
3,,,H,1,1H,,,11198.208,,,,,,,,33714,15695,3
1,,,N,15,15N,,,3243.594,,,,,,,,33773,15700,1
2,,,H,1,1H,,,10405.827,,,,,,,,33773,15700,1
3,,,H,1,1H,,,11160.714,,,,,,,,33773,15700,1
1,,,C,13,13C,,,15105.740,,,,,,,,33774,15700,2
2,,,H,1,1H,,,8802.817,,,,,,,,33774,15700,2
3,,,H,1,1H,,,11160.714,,,,,,,,33774,15700,2
1,,,C,13,13C,,,15082.956,,,,,,,,33775,15700,3
2,,,H,1,1H,,,8802.817,,,,,,,,33775,15700,3
3,,,H,1,1H,,,8802.817,,,,,,,,33775,15700,3
1,,,C,13,13C,,,7800.312,,,,,,,,33776,15700,4
2,,,H,1,1H,,,4500.000,,,,,,,,33776,15700,4
3,,,H,1,1H,,,8000.000,,,,,,,,33776,15700,4
1,,,N,15,15N,,,2108.370,,,,,,,,33802,15701,1
2,,,H,1,1H,,,9606.148,,,,,,,,33802,15701,1
3,,,HN,1,1H,,,3615.159,,,,,,,,33802,15701,1
1,,,C,13,13C,,,13071.895,,,,,,,,33803,15701,2
2,,,H,1,1H,,,9606.148,,,,,,,,33803,15701,2
3,,,HC,1,1H,,,5615.234,,,,,,,,33803,15701,2
1,,,C,13,13C_aromatic,,,6038.647,,,,,,,,33804,15701,3
2,,,H,1,1H,,,9606.148,,,,,,,,33804,15701,3
3,,,HC,1,1H,,,2009.465,,,,,,,,33804,15701,3
1,,,N,15,N,,,1699.994,,,,,,,,34187,15721,1
2,,,H,1,H,,,6599.571,,,,,,,,34187,15721,1
3,,,H,1,HN,,,1811.456,,,,,,,,34187,15721,1
1,,,C,13,C_aliphatic,,,13280.212,,,,,,,,34188,15721,2
2,,,H,1,H,,,9606.148,,,,,,,,34188,15721,2
3,,,H,1,HC_aliphatic,,,4568.247,,,,,,,,34188,15721,2
1,,,HN,1,HN,1,,12755.1,,,,,,,,34807,15750,1
2,,,H,1,H,2,,9351.0,,,,,,,,34807,15750,1
3,,,N,15,N,1,,2500,,,,,,,,34807,15750,1
1,,,HC,1,HCaliph,1,,12755.1,,,,,,,,34808,15750,2
2,,,H,1,H,2,,9351.0,,,,,,,,34808,15750,2
3,,,C,13,C,1,,14963.3,,,,,,,,34808,15750,2
1,,,HC,1,HCarom,1,,12755.1,,,,,,,,34809,15750,3
2,,,H,1,H,2,,14963.3,,,,,,,,34809,15750,3
3,,,C,13,C,1,,9351.0,,,,,,,,34809,15750,3
1,,,H,1,H,1,,8000,,,,,,,,34810,15750,4
2,,,H,1,H,2,,4197.3,,,,,,,,34810,15750,4
3,,,C,13,C,2,,3121.3,,,,,,,,34810,15750,4
4,,,C,13,C,1,,3121.3,,,,,,,,34810,15750,4
2,,,H,1,H,,,8000,,,,,,,,35075,15765,1
2,,,H,1,H,,,8000,,,,,,,,35076,15765,2
1,,,H,1,"HA,H,HB,HG,HD",,,11200,,,,,,,,35579,15791,1
2,,,C,13,"CA,CB,CG,CD",,,14000,,,,,,,,35579,15791,1
3,,,H,1,"HA,HB,HG,HD",,,9600,,,,,,,,35579,15791,1
1,,,H,1,"HA,H,HB,HG,HD",,,11200,,,,,,,,35580,15791,2
2,,,C,13,"CD1,2,CE1,2,CZ,CD1,CE3,CZ2,CH2",,,6000,,,,,,,,35580,15791,2
3,,,H,1,"HA,HB,HG,HD,H",,,9600,,,,,,,,35580,15791,2
1,,,H,1,H,,,11200,,,,,,,,35581,15791,3
2,,,N,15,N,,,2240,,,,,,,,35581,15791,3
3,,,H,1,"HA,HB,HG,HD,H",,,9600,,,,,,,,35581,15791,3
1,,,N,15,15N,,,1318.044,,,,,,,,35994,15811,1
2,,,H,1,1H,,,7002.801,,,,,,,,35994,15811,1
3,,,H,1,1H,,,70002.801,,,,,,,,35994,15811,1
1,,,C,13,13C,,,13280.212,,,,,,,,35995,15811,2
2,,,H,1,1H,,,11198.208,,,,,,,,35995,15811,2
3,,,H,1,1H,,,11160.714,,,,,,,,35995,15811,2
1,,,H,1,All H,,,12,,,,,,,,36152,15819,1
2,,,C,13,All C,,,150,,,,,,,,36152,15819,1
3,,,H,1,ali+aro H,,,14,,,,,,,,36152,15819,1
1,,,H,1,All H,,,12,,,,,,,,36153,15819,2
2,,,N,15,N,,,35,,,,,,,,36153,15819,2
3,,,H,1,"HN, H2N",,,14,,,,,,,,36153,15819,2
1,,,H,1,All H,,,12,,,,,,,,36230,15821,1
2,,,C,13,Ali + Aro C shift,,,150,,,,,,,,36230,15821,1
3,,,H,1,Ali + aro C bound H,,,14,,,,,,,,36230,15821,1
1,,,H,1,All H,,,12,,,,,,,,36231,15821,2
2,,,N,15,Ali + Aro C shift,,,50,,,,,,,,36231,15821,2
3,,,H,1,"HN, H2N",,,14,,,,,,,,36231,15821,2
1,,,N,15,N,,,2594.707,,,,,,,,36280,15823,1
2,,,H,1,H,,,11160.714,,,,,,,,36280,15823,1
3,,,H,1,HN,,,3618.513,,,,,,,,36280,15823,1
1,,,C,13,C_aliphatic,,,14084.507,,,,,,,,36281,15823,2
2,,,H,1,H,,,11198.208,,,,,,,,36281,15823,2
3,,,H,1,HC_aliphatic,,,6005.423,,,,,,,,36281,15823,2
1,,,C,13,C_aromatic,,,6439.15,,,,,,,,36282,15823,3
2,,,H,1,H,,,11198.208,,,,,,,,36282,15823,3
3,,,H,1,HC_aromatic,,,2408.709,,,,,,,,36282,15823,3
1,,,H,1,,,,,,,,,,,,36784,15844,1
1,,,H,1,all H's,,,11202.7,,,,,,,,36927,15849,1
2,,,N,15,amide N,,,2500,,,,,,,,36927,15849,1
3,,,H,1,HN,,,11160.7,,,,,,,,36927,15849,1
1,,,H,1,all H's,,,11202.7,,,,,,,,36928,15849,2
2,,,C,13,aliphatic C,,,14085.28,,,,,,,,36928,15849,2
3,,,H,1,HN,,,11160.7,,,,,,,,36928,15849,2
1,,,H,1,all H's,,,8802.1,,,,,,,,36929,15849,3
2,,,C,13,aromatic C,,,6036.993,,,,,,,,36929,15849,3
3,,,H,1,HN,,,11160.7,,,,,,,,36929,15849,3
1,,,H,1,all Hs,,,14,,,,,,,,36970,15850,1
2,,,N,15,All Ns (BB&SC),,,50,,,,,,,,36970,15850,1
3,,,H,1,N bound 1H,,,14,,,,,,,,36970,15850,1
1,,,H,1,all Hs,,,14,,,,,,,,36971,15850,2
2,,,C,13,All Cs,,,150,,,,,,,,36971,15850,2
3,,,H,1,C bound 1H,,,14,,,,,,,,36971,15850,2
2,,,H,1,H,,,12,,,,,,,,37252,15863,1
3,,,H,1,H,,,12,,,,,,,,37253,15863,2
3,,,N,15,N,,,31,,,,,,,,37253,15863,2
1,,,H,1,HN,,,3004.22,,,,,,,,37658,15885,1
2,,,C,13,"CA, CB",,,10000.00,,,,,,,,37658,15885,1
3,,,N,15,N,,,1886.79,,,,,,,,37658,15885,1
1,,,H,1,HN,,,3004.22,,,,,,,,37659,15885,2
2,,,C,13,"CA, CB",,,10000.00,,,,,,,,37659,15885,2
3,,,N,15,N,,,1886.79,,,,,,,,37659,15885,2
1,,,H,1,HN,,,3255.21,,,,,,,,37677,15887,1
3,,,N,15,N,,,1572.33,,,,,,,,37677,15887,1
1,,,H,1,HN,,,3255.21,,,,,,,,37695,15888,1
3,,,N,15,N,,,1572.33,,,,,,,,37695,15888,1
1,,,H,1,HN,,,3255.21,,,,,,,,37713,15889,1
3,,,N,15,N,,,1572.33,,,,,,,,37713,15889,1
1,,,H,1,HN,,,3255.21,,,,,,,,37744,15890,1
3,,,N,15,N,,,1572.33,,,,,,,,37744,15890,1
1,,,H,1,HN,,,3255.21,,,,,,,,37762,15891,1
3,,,N,15,N,,,1572.33,,,,,,,,37762,15891,1
1,,,N,15,N,1,,2590.7,,,,,,,,38013,15902,1
2,,,H,1,H,2,,10000.0,,,,,,,,38013,15902,1
3,,,H,1,HN,1,,12755.1,,,,,,,,38013,15902,1
1,,,C,13,C aliph,1,,16666.7,,,,,,,,38014,15902,2
2,,,H,1,H,2,,10416.7,,,,,,,,38014,15902,2
3,,,H,1,HC aliph,1,,12755.1,,,,,,,,38014,15902,2
1,,,C,13,C aliph,1,,10257.7,,,,,,,,38015,15902,3
2,,,H,1,H,2,,6838.8,,,,,,,,38015,15902,3
3,,,H,1,HC aliph,1,,10787.5,,,,,,,,38015,15902,3
1,,,C,13,C arom,1,,10257.7,,,,,,,,38016,15902,4
2,,,H,1,H,2,,6838.8,,,,,,,,38016,15902,4
3,,,H,1,HC arom,1,,10787.5,,,,,,,,38016,15902,4
1,,,C,13,C,1,,3121.342,,,,,,,,38017,15902,5
2,,,C,13,C,2,,8000,,,,,,,,38017,15902,5
3,,,H,1,H,2,,3121.342,,,,,,,,38017,15902,5
4,,,H,1,HC,1,,4197.3,,,,,,,,38017,15902,5
1,,,N,15,N,,,1885.370,,,,,,,,38416,15916,1
2,,,H,1,H,,,6839.945,,,,,,,,38416,15916,1
3,,,H,1,HN,,,2711.763,,,,,,,,38416,15916,1
1,,,C,13,C_aliphatic,,,3984.064,,,,,,,,38417,15916,2
2,,,H,1,H,,,6839.945,,,,,,,,38417,15916,2
3,,,H,1,HC_aliphatic,,,4211.016,,,,,,,,38417,15916,2
1,,,C,13,C_aliphatic,,,3321.156,,,,,,,,38418,15916,3
2,,,H,1,H,,,6002.401,,,,,,,,38418,15916,3
3,,,H,1,HC_aliphatic,,,3453.530,,,,,,,,38418,15916,3
1,,,C,13,C_aromatic,,,3923.107,,,,,,,,38419,15916,4
2,,,H,1,H,,,6839.945,,,,,,,,38419,15916,4
3,,,H,1,HC_aromatic,,,2105.508,,,,,,,,38419,15916,4
1,,,H,1,HN,,,3607.614,,,,,,,,38917,15943,1
2,,,N,15,N,,,2919.708,,,,,,,,38917,15943,1
3,,,H,1,H,,,11160.714,,,,,,,,38917,15943,1
1,,,H,1,Aliphatics,,,6009.615,,,,,,,,38918,15943,2
2,,,C,13,Aliphatics,,,13071.895,,,,,,,,38918,15943,2
3,,,H,1,H,,,11198.208,,,,,,,,38918,15943,2
1,,,H,1,Aromatics,,,2005.441,,,,,,,,38919,15943,3
2,,,C,13,Aromatics,,,5434.783,,,,,,,,38919,15943,3
3,,,H,1,H,,,11198.208,,,,,,,,38919,15943,3
3,,,C,13,CA-CG,,,8787.346,,,,,,,,39175,15958,1
3,,,N,15,HN,,,2736.727,,,,,,,,39176,15958,2
2,,,H,1,HG-HN,,,9014.423,,,,,,,,39177,15958,3
1,,,N,15,N,1,,1949.9,,,,,,,,39865,15999,1
2,,,H,1,H,2,,8691.3,,,,,,,,39865,15999,1
3,,,H,1,HN,1,,12001.2,,,,,,,,39865,15999,1
1,,,C,13,C,1,,14963.6,,,,,,,,39866,15999,2
2,,,H,1,H,2,,10000,,,,,,,,39866,15999,2
3,,,H,1,H,1,,14253.9,,,,,,,,39866,15999,2
1,,,C,13,C,1,,14963.6,,,,,,,,39867,15999,3
2,,,H,1,H,2,,8501.0,,,,,,,,39867,15999,3
3,,,H,1,H,1,,15243.9,,,,,,,,39867,15999,3
1,,,C,13,C,1,,3117.9,,,,,,,,39868,15999,4
2,,,C,13,C,1,,3117.9,,,,,,,,39868,15999,4
3,,,H,1,H,2,,4192.9,,,,,,,,39868,15999,4
4,,,H,1,H,2,,8000,,,,,,,,39868,15999,4
1,,,H,1,H,,,12800,,,,,,,,39904,16001,1
2,,,H,1,HN,,,8035,,,,,,,,39904,16001,1
3,,,N,15,N,,,2200,,,,,,,,39904,16001,1
1,,,H,1,H,,,12800,,,,,,,,39905,16001,2
2,,,H,1,H,,,8699,,,,,,,,39905,16001,2
3,,,C,13,C aliphatic,,,6633,,,,,,,,39905,16001,2
1,,,H,1,H,,,8012.8,,,,,,,,39906,16001,3
2,,,H,1,H,,,6800,,,,,,,,39906,16001,3
3,,,C,13,C aromatic,,,4000,,,,,,,,39906,16001,3
2,,,H,1,H,,,9615,,,,,,,,40162,16018,1
1,,,N,15,amide,,,2400,,,,,,,,40764,16051,1
2,,,H,1,all,,,3836,,,,,,,,40764,16051,1
3,,,H,1,amide,,,10416,,,,,,,,40764,16051,1
1,,,C,13,aliphatic,,,5966,,,,,,,,40765,16051,2
2,,,H,1,all,,,10416,,,,,,,,40765,16051,2
3,,,H,1,aliphatic,,,16666,,,,,,,,40765,16051,2
1,,,C,13,aliphatic,,,3131,,,,,,,,40766,16051,3
2,,,C,13,aliphatic,,,3131,,,,,,,,40766,16051,3
3,,,H,1,aliphatic,,,4197,,,,,,,,40766,16051,3
4,,,H,1,aliphatic,,,8000,,,,,,,,40766,16051,3
1,,,H,1,H,,,,,,,,,,,41022,16064,1
2,,,N,15,N,,,,,,,,,,,41022,16064,1
3,,,H,1,HN,,,,,,,,,,,41022,16064,1
1,,,H,1,H,,,,,,,,,,,41023,16064,2
2,,,N,15,N,,,,,,,,,,,41023,16064,2
3,,,H,1,HN,,,,,,,,,,,41023,16064,2
1,,,H,1,H,,,,,,,,,,,41024,16064,3
2,,,N,15,N,,,,,,,,,,,41024,16064,3
3,,,H,1,HN,,,,,,,,,,,41024,16064,3
1,,,N,15,N,1,,2500.0,,,,,,,,41191,16072,1
2,,,H,1,H,2,,10627.0,,,,,,,,41191,16072,1
3,,,H,1,HN,1,,12755.1,,,,,,,,41191,16072,1
1,,,C,13,C,1,,17094.0,,,,,,,,41192,16072,2
2,,,H,1,H,2,,10627.0,,,,,,,,41192,16072,2
3,,,H,1,H,1,,12755.1,,,,,,,,41192,16072,2
1,,,C,13,C,1,,4521.8,,,,,,,,41193,16072,3
2,,,H,1,H,2,,8990.8,,,,,,,,41193,16072,3
3,,,H,1,H,1,,12001.2,,,,,,,,41193,16072,3
1,,,C,13,C,1,,3124.3,,,,,,,,41194,16072,4
2,,,C,13,C,1,,3124.3,,,,,,,,41194,16072,4
3,,,H,1,H,2,,4201.7,,,,,,,,41194,16072,4
4,,,H,1,H,2,,8000,,,,,,,,41194,16072,4
1,,,N,15,N,,,2433.090,,,,,,,,41439,16089,1
2,,,H,1,H,,,10016.305,,,,,,,,41439,16089,1
3,,,H,1,HN,,,2403.256,,,,,,,,41439,16089,1
1,,,C,13,C_aliphatic,,,12886.598,,,,,,,,41440,16089,2
2,,,H,1,H,,,8414.761,,,,,,,,41440,16089,2
3,,,H,1,HC_aliphatic,,,4326.957,,,,,,,,41440,16089,2
1,,,N,15,N,,,28,,,,,,,,41508,16093,1
2,,,H,1,H2O,,,13,,,,,,,,41508,16093,1
3,,,H,1,H2O,,,13,,,,,,,,41508,16093,1
1,,,C,13,CA,,,32,,,,,,,,41509,16093,2
2,,,H,1,H2O,,,13,,,,,,,,41509,16093,2
3,,,H,1,H2O,,,13,,,,,,,,41509,16093,2
1,,,H,1,Hindirect,,,11202.7,,,,,,,,41556,16096,1
2,,,N,15,N,,,2500,,,,,,,,41556,16096,1
3,,,H,1,HN,,,11160.7,,,,,,,,41556,16096,1
1,,,H,1,Hindirect,,,11202.7,,,,,,,,41557,16096,2
2,,,C,13,C,,,14085.288,,,,,,,,41557,16096,2
3,,,H,1,HC,,,11160.7,,,,,,,,41557,16096,2
1,,,H,1,indirect 1H,,,12,,,,,,,,41630,16099,1
2,,,C,13,ali,,,75,,,,,,,,41630,16099,1
3,,,H,1,ali,,,6,,,,,,,,41630,16099,1
1,,,H,1,indirect 1H,,,12,,,,,,,,41631,16099,2
2,,,N,15,amide,,,35,,,,,,,,41631,16099,2
3,,,H,1,amide,,,6,,,,,,,,41631,16099,2
1,,,H,1,indirect 1H,,,12,,,,,,,,41632,16099,3
2,,,C,13,dummy C aro,,,40,,,,,,,,41632,16099,3
3,,,H,1,aro,,,6,,,,,,,,41632,16099,3
1,,,H,1,indirect 1H,,,12,,,,,,,,41723,16102,1
2,,,C,13,ali,,,24,,,,,,,,41723,16102,1
3,,,H,1,ali,,,6,,,,,,,,41723,16102,1
1,,,H,1,indirect 1H,,,12,,,,,,,,41724,16102,2
2,,,C,13,aro,,,30,,,,,,,,41724,16102,2
3,,,H,1,aro,,,6,,,,,,,,41724,16102,2
1,,,H,1,indirect 1H,,,12,,,,,,,,41725,16102,3
2,,,N,15,ali,,,40,,,,,,,,41725,16102,3
3,,,H,1,ali,,,6,,,,,,,,41725,16102,3
1,,,H,1,HN,,,5263.2,,,,,,,,41808,16107,1
2,,,N,15,N,,,2305,,,,,,,,41808,16107,1
3,,,H,1,H,,,10526.3,,,,,,,,41808,16107,1
1,,,H,1,Hali,,,10526.3,,,,,,,,41809,16107,2
2,,,C,13,Cali,,,5285.4,,,,,,,,41809,16107,2
3,,,H,1,H,,,10526.3,,,,,,,,41809,16107,2
1,,,H,1,Haro,,,10526.3,,,,,,,,41810,16107,3
2,,,C,13,Caro,,,5285.4,,,,,,,,41810,16107,3
3,,,H,1,H,,,10526.3,,,,,,,,41810,16107,3
1,,,H,1,Hali,,,10526.3,,,,,,,,41811,16107,4
2,,,C,13,Cali,,,6039.6,,,,,,,,41811,16107,4
3,,,H,1,H,,,10526.3,,,,,,,,41811,16107,4
1,,,N,15,15N,,,2433.090,,,,,,,,41851,16109,1
2,,,H,1,1H,,,11160.714,,,,,,,,41851,16109,1
3,,,H,1,1H,,,11160.714,,,,,,,,41851,16109,1
1,,,C,13,13C,,,13679.891,,,,,,,,41852,16109,2
1,,,H,1,1H,,,11198.208,,,,,,,,41852,16109,2
1,,,H,1,1H,,,11160.714,,,,,,,,41852,16109,2
1,,,N,15,amide,,,2400,,,,,,,,42623,16154,1
2,,,H,1,all,,,3836,,,,,,,,42623,16154,1
3,,,H,1,amide,,,10416,,,,,,,,42623,16154,1
1,,,C,13,aliphatic,,,5966,,,,,,,,42624,16154,2
2,,,H,1,all,,,10416,,,,,,,,42624,16154,2
3,,,H,1,aliphatic,,,16666,,,,,,,,42624,16154,2
1,,,C,13,aliphatic,,,3131,,,,,,,,42625,16154,3
2,,,C,13,aliphatic,,,3131,,,,,,,,42625,16154,3
3,,,H,1,aliphatic,,,4197,,,,,,,,42625,16154,3
4,,,H,1,aliphatic,,,8000,,,,,,,,42625,16154,3
1,,,N,15,N,,,2067.825,,,,,,,,42645,16155,1
2,,,H,1,H,,,8384.865,,,,,,,,42645,16155,1
3,,,H,1,HN,,,2406.250,,,,,,,,42645,16155,1
1,,,C,13,C_aliphatic,,,13552.719,,,,,,,,42646,16155,2
2,,,H,1,H,,,10010.612,,,,,,,,42646,16155,2
3,,,H,1,HC_aliphatic,,,5607.605,,,,,,,,42646,16155,2
1,,,C,13,C_aromatic,,,6037.213,,,,,,,,42647,16155,3
2,,,H,1,H,,,11203.133,,,,,,,,42647,16155,3
3,,,H,1,HC_aromatic,,,2005.441,,,,,,,,42647,16155,3
2,,,H,2,D,,,6132.234,,,,,,,,43085,16178,1
1,,,N,15,N,1,,2590.674,,,,,,,,43275,16186,1
2,,,H,1,H,2,,10000.000,,,,,,,,43275,16186,1
3,,,H,1,HN,1,,12755.102,,,,,,,,43275,16186,1
1,,,C,13,C,1,,14705.883,,,,,,,,43276,16186,2
2,,,H,1,H,2,,10000.000,,,,,,,,43276,16186,2
3,,,H,1,HC,1,,12755.102,,,,,,,,43276,16186,2
1,,,C,13,C arom,1,,5988.024,,,,,,,,43277,16186,3
2,,,H,1,H,2,,10000.000,,,,,,,,43277,16186,3
3,,,H,1,HC,1,,12755.102,,,,,,,,43277,16186,3
1,,,C,13,C,1,,3121.342,,,,,,,,43278,16186,4
2,,,C,13,C,2,,3121.342,,,,,,,,43278,16186,4
3,,,H,1,H,2,,4197.272,,,,,,,,43278,16186,4
4,,,H,1,H,1,,8000.000,,,,,,,,43278,16186,4
1,,,N,15,N15,,,2432.86,,,,,,,,43795,16214,1
2,,,H,1,H1,,,11203.133,,,,,,,,43795,16214,1
3,,,H,1,amide,,,11160.714,,,,,,,,43795,16214,1
1,,,C,13,aliphatic,,,14488.094,,,,,,,,43796,16214,2
2,,,H,1,H1,,,11203.133,,,,,,,,43796,16214,2
3,,,H,1,aliphatic,,,11160.714,,,,,,,,43796,16214,2
1,,,C,13,aromatic,,,5634.732,,,,,,,,43797,16214,3
2,,,H,1,H1,,,11203.133,,,,,,,,43797,16214,3
3,,,H,1,aromatic,,,11160.714,,,,,,,,43797,16214,3
1,,,H,1,H,,,13,,,,,,,,43842,16216,1
2,,,H,1,H,,,13,,,,,,,,43842,16216,1
3,,,C,13,C,,,28,,,,,,,,43842,16216,1
1,,,H,1,H,,,13,,,,,,,,43843,16216,2
2,,,H,1,H,,,13,,,,,,,,43843,16216,2
3,,,N,15,N,,,30,,,,,,,,43843,16216,2
1,,,N,15,N,1,,2500.0,,,,,,,,44198,16238,1
2,,,H,1,H,2,,8620.7,,,,,,,,44198,16238,1
3,,,H,1,HN,1,,12755.1,,,,,,,,44198,16238,1
1,,,C,13,C,1,,14705.9,,,,,,,,44199,16238,2
2,,,H,1,H,2,,8926.1,,,,,,,,44199,16238,2
3,,,H,1,H,1,,12755.1,,,,,,,,44199,16238,2
,,,H,1,H,,,,,,,,,,,44454,16251,1
,,,H,1,H,,,,,,,,,,,44455,16251,2
,,,H,1,H,,,,,,,,,,,44456,16251,3
,,,H,1,H,,,,,,,,,,,44457,16251,4
1,,,H,1,H,,,9000,,,,,,,,44535,16255,1
2,,,H,1,H,,,9000,,,,,,,,44535,16255,1
3,,,N,15,N,,,2400,,,,,,,,44535,16255,1
1,,,H,1,H,,,9000,,,,,,,,44536,16255,2
2,,,H,1,H,,,4500,,,,,,,,44536,16255,2
3,,,C,13,C,,,4500,,,,,,,,44536,16255,2
1,,,H,1,H,,,6009.615,,,,,,,,44698,16264,1
2,,,H,1,H,,,6009.615,,,,,,,,44698,16264,1
3,,,C,13,C,,,10040.161,,,,,,,,44698,16264,1
1,,,H,1,H,,,6009.615,,,,,,,,44699,16264,2
2,,,H,1,H,,,6009.615,,,,,,,,44699,16264,2
3,,,N,15,N,,,1822.822,,,,,,,,44699,16264,2
1,,,H,1,H,,,11999.400,,,,,,,,44700,16264,3
1,,,H,1,H,,,11999.400,,,,,,,,44700,16264,3
1,,,H,1,amide and imino,,,13023.6,,,,,,,,44775,16267,1
2,,,N,15,amide and imino,,,30307.1,,,,,,,,44775,16267,1
3,,,H,1,all protons,,,14024.4,,,,,,,,44775,16267,1
1,,,H,1,aliphatic,,,13023.6,,,,,,,,44776,16267,2
2,,,C,13,aliphatic,,,28005.0,,,,,,,,44776,16267,2
3,,,H,1,all protons,,,14024.4,,,,,,,,44776,16267,2
1,,,H,1,aliphatic,,,14024.4,,,,,,,,44777,16267,3
2,,,C,13,aliphatic,,,32000.9,,,,,,,,44777,16267,3
3,,,H,1,all protons,,,14024.4,,,,,,,,44777,16267,3
1,,,H,1,aromatic,,,13023.6,,,,,,,,44778,16267,4
2,,,C,13,aromatic,,,28005.0,,,,,,,,44778,16267,4
3,,,H,1,all protons,,,14024.4,,,,,,,,44778,16267,4
1,,,H,1,H,,,11202.71,,,,,,,,44884,16272,1
2,,,N,15,N,,,2500,,,,,,,,44884,16272,1
3,,,H,1,HN,,,11160.71,,,,,,,,44884,16272,1
1,,,H,1,H,,,11202.71,,,,,,,,44885,16272,2
2,,,C,13,Caliphatic,,,14085.28,,,,,,,,44885,16272,2
3,,,H,1,H,,,11160.71,,,,,,,,44885,16272,2
1,,,H,1,All proton,,,10,,,,,,,,44935,16275,1
2,,,H,1,All proton,,,12,,,,,,,,44935,16275,1
1,,,H,1,all proton,,,10,,,,,,,,44936,16275,2
2,,,H,1,all proton,,,12,,,,,,,,44936,16275,2
1,,,H,1,Amide,,,6,,,,,,,,44937,16275,3
2,,,N,15,All,,,32,,,,,,,,44937,16275,3
1,,,H,1,all proton,,,12,,,,,,,,44938,16275,4
2,,,C,13,all carbon,,,80,,,,,,,,44938,16275,4
1,,,H,1,H,,,6601.46,,,,,,,,45097,16283,1
2,,,N,15,N,,,1946.17,,,,,,,,45097,16283,1
3,,,H,1,HN,,,8389.26,,,,,,,,45097,16283,1
1,,,H,1,H,,,6601.46,,,,,,,,45098,16283,2
2,,,C,13,C,,,3621.81,,,,,,,,45098,16283,2
3,,,H,1,H,,,8389.26,,,,,,,,45098,16283,2
1,,,N,15,NH,1,,2110.678,,,,,,,,45365,16298,1
2,,,H,1,H,2,,10416.667,,,,,,,,45365,16298,1
3,,,H,1,HN,1,,12755.102,,,,,,,,45365,16298,1
1,,,C,13,Caliph,1,,14963.631,,,,,,,,45366,16298,2
2,,,H,1,H,2,,10000,,,,,,,,45366,16298,2
3,,,H,1,HC,1,,15243.902,,,,,,,,45366,16298,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,45367,16298,3
2,,,H,1,H,2,,10000,,,,,,,,45367,16298,3
3,,,H,1,HC,1,,15243.902,,,,,,,,45367,16298,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,45368,16298,4
2,,,C,13,C,2,,3121.342,,,,,,,,45368,16298,4
3,,,H,1,HC,2,,4197.272,,,,,,,,45368,16298,4
4,,,H,1,HC,1,,8000,,,,,,,,45368,16298,4
1,,,N,15,amide,,,33.0,,,,,,,,45614,16312,1
2,,,H,1,all,,,15.0,,,,,,,,45614,16312,1
3,,,H,1,all,,,15.0,,,,,,,,45614,16312,1
1,,,C,13,all,,,28.0,,,,,,,,45615,16312,2
2,,,H,1,all,,,15.0,,,,,,,,45615,16312,2
3,,,H,1,all,,,15.0,,,,,,,,45615,16312,2
1,,,H,1,H,,,11001.10011,,,,,,,,46019,16336,1
2,,,H,1,H,,,11001.10011,,,,,,,,46019,16336,1
3,,,C,13,C,,,5285.41226216,,,,,,,,46019,16336,1
1,,,H,1,H,,,11001.10011,,,,,,,,46020,16336,2
2,,,H,1,H,,,11001.10011,,,,,,,,46020,16336,2
3,,,N,15,N,,,2200,,,,,,,,46020,16336,2
1,,,N,15,N,1,,2756.8,,,,,,,,46062,16338,1
2,,,H,1,H,2,,9861.2,,,,,,,,46062,16338,1
3,,,H,1,HN,1,,15243.9,,,,,,,,46062,16338,1
1,,,C,13,C,1,,14963.6,,,,,,,,46063,16338,2
2,,,H,1,H,2,,9861.2,,,,,,,,46063,16338,2
3,,,H,1,H,1,,15243.9,,,,,,,,46063,16338,2
1,,,C,13,C arom,1,,5344.7,,,,,,,,46064,16338,3
2,,,H,1,H,2,,9861.2,,,,,,,,46064,16338,3
3,,,H,1,H,1,,15243.9,,,,,,,,46064,16338,3
1,,,N,15,N,,,2919.431,,,,,,,,46238,16347,1
2,,,H,1,H,,,11203.133,,,,,,,,46238,16347,1
3,,,H,1,HN,,,3449.576,,,,,,,,46238,16347,1
1,,,C,13,C_aliph,,,12224.329,,,,,,,,46239,16347,2
2,,,H,1,H,,,10021.553,,,,,,,,46239,16347,2
3,,,H,1,HC,,,6408.691,,,,,,,,46239,16347,2
1,,,C,13,C_arom,,,5458.646,,,,,,,,46240,16347,3
2,,,H,1,H,,,11203.133,,,,,,,,46240,16347,3
3,,,H,1,HC,,,2566.746,,,,,,,,46240,16347,3
1,,,N,15,N,,,3243.594,,,,,,,,46343,16352,1
2,,,H,1,H,,,10822.511,,,,,,,,46343,16352,1
3,,,H,1,HN,,,3603.081,,,,,,,,46343,16352,1
1,,,C,13,C_aliph,,,15082.956,,,,,,,,46344,16352,2
2,,,H,1,H,,,9606.148,,,,,,,,46344,16352,2
3,,,H,1,HC_aliph,,,5051.833,,,,,,,,46344,16352,2
1,,,C,13,C_arom,,,5634.738,,,,,,,,46345,16352,3
2,,,H,1,H,,,11203.133,,,,,,,,46345,16352,3
3,,,H,1,HC_arom,,,1607.622,,,,,,,,46345,16352,3
1,,,N,15,NH,1,,2584.504,,,,,,,,46591,16364,1
2,,,H,1,H,2,,10626.300,,,,,,,,46591,16364,1
3,,,H,1,HN,1,,12755.102,,,,,,,,46591,16364,1
1,,,C,13,Caliph,1,,14963.631,,,,,,,,46592,16364,2
2,,,H,1,H,2,,11901.456,,,,,,,,46592,16364,2
3,,,H,1,HC,1,,15243.902,,,,,,,,46592,16364,2
1,,,C,13,Carom,1,,5558.401,,,,,,,,46593,16364,3
2,,,H,1,H,2,,11901.456,,,,,,,,46593,16364,3
3,,,H,1,HC,1,,15243.902,,,,,,,,46593,16364,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,46594,16364,4
2,,,C,13,C,2,,3121.342,,,,,,,,46594,16364,4
3,,,H,1,HC,2,,4197.272,,,,,,,,46594,16364,4
4,,,H,1,HC,1,,8000,,,,,,,,46594,16364,4
1,,,N,15,N,1,,2249.972,,,,,,,,46683,16368,1
2,,,H,1,H,2,,7866.144,,,,,,,,46683,16368,1
3,,,H,1,HN,1,,14005.6,,,,,,,,46683,16368,1
1,,,C,13,C,1,,14108.6,,,,,,,,46684,16368,2
2,,,H,1,H,2,,8916.09,,,,,,,,46684,16368,2
3,,,H,1,H,1,,15243.9,,,,,,,,46684,16368,2
1,,,C,13,C arom,1,,3310.44,,,,,,,,46685,16368,3
2,,,H,1,H,2,,6582.2,,,,,,,,46685,16368,3
3,,,H,1,H,1,,12001.2,,,,,,,,46685,16368,3
1,,,C,13,C,1,,9804.4,,,,,,,,46686,16368,4
2,,,H,1,H,2,,6298.4,,,,,,,,46686,16368,4
3,,,H,1,H,1,,10787.5,,,,,,,,46686,16368,4
1,,,H,1,all indirect 1H,,,20,,,,,,,,46712,16370,1
2,,,C,13,ali,,,100,,,,,,,,46712,16370,1
3,,,H,1,ali,,,20,,,,,,,,46712,16370,1
1,,,H,1,all indirect 1H,,,20,,,,,,,,46713,16370,2
2,,,C,13,aro,,,50,,,,,,,,46713,16370,2
3,,,H,1,aro,,,20,,,,,,,,46713,16370,2
1,,,H,1,all indirect 1H,,,20,,,,,,,,46714,16370,3
2,,,N,15,backbone+sidechain,,,80,,,,,,,,46714,16370,3
3,,,H,1,backbone+sidechain,,,20,,,,,,,,46714,16370,3
1,,,H,1,H,,,15,,,,,,,,46738,16371,1
2,,,H,1,H,,,15,,,,,,,,46738,16371,1
3,,,C,13,C,,,30,,,,,,,,46738,16371,1
1,,,H,1,H,,,15,,,,,,,,46739,16371,2
2,,,H,1,H,,,15,,,,,,,,46739,16371,2
3,,,N,15,N,,,28,,,,,,,,46739,16371,2
1,,,N,15,15N,,,2432.855,,,,,,,,46764,16372,1
2,,,H,1,1H,,,11160.714,,,,,,,,46764,16372,1
3,,,H,1,1H,,,11160.714,,,,,,,,46764,16372,1
1,,,C,13,13C,,,13280.753,,,,,,,,46765,16372,2
2,,,H,1,1H,,,11160.714,,,,,,,,46765,16372,2
3,,,H,1,1H,,,11203.133,,,,,,,,46765,16372,2
1,,,C,13,all,,,29,,,,,,,,46793,16373,1
2,,,H,1,all,,,16,,,,,,,,46793,16373,1
3,,,H,1,all,,,16,,,,,,,,46793,16373,1
1,,,N,15,all,,,33,,,,,,,,46794,16373,2
2,,,H,1,all,,,16,,,,,,,,46794,16373,2
3,,,H,1,all,,,16,,,,,,,,46794,16373,2
1,,,N,15,15N,,,2595.050,,,,,,,,46818,16374,1
2,,,H,1,1H,,,12820.513,,,,,,,,46818,16374,1
3,,,H,1,1H,,,12820.513,,,,,,,,46818,16374,1
1,,,C,13,13C,,,13683.200,,,,,,,,46819,16374,2
2,,,H,1,1H,,,12820.513,,,,,,,,46819,16374,2
3,,,H,1,1H,,,12820.545,,,,,,,,46819,16374,2
1,,,C,13,13C,,,5232.262,,,,,,,,46820,16374,3
2,,,H,1,1H,,,12820.513,,,,,,,,46820,16374,3
3,,,H,1,1H,,,12820.545,,,,,,,,46820,16374,3
1,,,N,15,15N,,,2595.050,,,,,,,,46845,16375,1
2,,,H,1,1H,,,12820.513,,,,,,,,46845,16375,1
3,,,H,1,1H,,,12820.513,,,,,,,,46845,16375,1
1,,,C,13,13C,,,13683.200,,,,,,,,46846,16375,2
2,,,H,1,1H,,,12820.513,,,,,,,,46846,16375,2
3,,,H,1,1H,,,12820.545,,,,,,,,46846,16375,2
1,,,C,13,13C,,,5232.262,,,,,,,,46847,16375,3
2,,,H,1,1H,,,12820.513,,,,,,,,46847,16375,3
3,,,H,1,1H,,,12820.545,,,,,,,,46847,16375,3
1,,,H,1,all H,,,11202.71,,,,,,,,46875,16376,1
2,,,N,15,amide N,,,2500,,,,,,,,46875,16376,1
3,,,H,1,amide H,,,11160.71,,,,,,,,46875,16376,1
1,,,H,1,all H,,,11202.71,,,,,,,,46876,16376,2
2,,,C,13,aliphatic C,,,14085.29,,,,,,,,46876,16376,2
3,,,H,1,aliphatic H,,,11160.71,,,,,,,,46876,16376,2
1,,,H,1,all H,,,8802.13,,,,,,,,46877,16376,3
2,,,C,13,aromatic C,,,6036.99,,,,,,,,46877,16376,3
3,,,H,1,aromatic H,,,11160.71,,,,,,,,46877,16376,3
1,,,N,15,amide,,,2584.65,,,,,,,,46905,16377,1
2,,,H,1,all,,,9689.92,,,,,,,,46905,16377,1
3,,,H,1,HN,,,15243.9,,,,,,,,46905,16377,1
1,,,C,13,aliphatic,,,13681.04,,,,,,,,46906,16377,2
2,,,H,1,all,,,9691.21,,,,,,,,46906,16377,2
3,,,H,1,aliphatic,,,15243.9,,,,,,,,46906,16377,2
1,,,C,2,aromatic,,,5344.73,,,,,,,,46907,16377,3
2,,,H,3,all,,,9689.92,,,,,,,,46907,16377,3
3,,,H,1,aromatic,,,15243.9,,,,,,,,46907,16377,3
1,,,H,1,HN,,,4878.0,,,,,,,,47027,16382,1
2,,,N,15,N,,,2200.0,,,,,,,,47027,16382,1
3,,,H,1,H,,,9758.5,,,,,,,,47027,16382,1
1,,,H,1,H aliphatic,,,9756.1,,,,,,,,47028,16382,2
2,,,C,13,C aliphatic,,,8575.4,,,,,,,,47028,16382,2
3,,,H,1,H,,,9758.5,,,,,,,,47028,16382,2
1,,,H,1,H aromatic,,,4878.0,,,,,,,,47029,16382,3
2,,,C,13,C aromatic,,,8575.4,,,,,,,,47029,16382,3
3,,,H,1,H,,,9758.5,,,,,,,,47029,16382,3
1,,,C,13,13C,,,8048.73595250688,,,,,,,,47052,16384,1
1,,,N,15,15N,,,2513.852093,,,,,,,,47053,16384,2
1,,,H,1,all H,,,9602.325,,,,,,,,47092,16385,1
2,,,N,15,amide N,,,2189.488,,,,,,,,47092,16385,1
3,,,H,1,HN,,,11160.714,,,,,,,,47092,16385,1
1,,,H,1,all H,,,9602.325,,,,,,,,47093,16385,2
2,,,C,13,aliphatic C,,,4829.178,,,,,,,,47093,16385,2
3,,,H,1,aliphatic H,,,11160.714,,,,,,,,47093,16385,2
1,,,H,1,all H,,,9602.325,,,,,,,,47094,16385,3
2,,,C,13,aromatic C,,,6036.993,,,,,,,,47094,16385,3
3,,,H,1,aromatic H,,,11160.714,,,,,,,,47094,16385,3
1,,,H,1,all indirect 1H,,,20,,,,,,,,47120,16386,1
2,,,C,13,broadband 13C,,,165,,,,,,,,47120,16386,1
3,,,H,1,c bound 1H,,,20,,,,,,,,47120,16386,1
1,,,H,1,all indirect 1H,,,20,,,,,,,,47121,16386,2
2,,,N,15,backbone+sidechain N,,,80,,,,,,,,47121,16386,2
3,,,H,1,N-bound 1H,,,20,,,,,,,,47121,16386,2
1,,,N,15,N,,,2068.493,,,,,,,,47229,16390,1
2,,,H,1,H,,,8404.659,,,,,,,,47229,16390,1
3,,,H,1,HN,,,3604.761,,,,,,,,47229,16390,1
1,,,C,13,C_aliphatic,,,10567.140,,,,,,,,47230,16390,2
2,,,H,1,H,,,7214.546,,,,,,,,47230,16390,2
3,,,H,1,HC,,,3608.857,,,,,,,,47230,16390,2
1,,,C,13,C_aromatic,,,4529.159,,,,,,,,47231,16390,3
2,,,H,1,H,,,8404.659,,,,,,,,47231,16390,3
3,,,H,1,HC,,,8389.262,,,,,,,,47231,16390,3
2,,,H,1,H,,,8992.3374,,,,,,,,48210,16443,1
2,,,H,1,H,,,24506.37,,,,,,,,48211,16443,2
1,,,N,15,N15,3,,1763.746,,,,,,,,48867,16476,1
2,,,H,1,H1,,,8384.865,,,,,,,,48867,16476,1
3,,,H,1,amide,1,,8384.865,,,,,,,,48867,16476,1
1,,,C,13,aliphatic,3,,14488.094,,,,,,,,48868,16476,2
2,,,H,1,H1,,,11203.133,,,,,,,,48868,16476,2
3,,,H,1,aliphatic,1,,11160.714,,,,,,,,48868,16476,2
1,,,C,13,aromatic,3,,5634.732,,,,,,,,48869,16476,3
2,,,H,1,H1,,,11203.133,,,,,,,,48869,16476,3
3,,,H,1,aromatic,1,,11160.714,,,,,,,,48869,16476,3
1,,,H,1,amide,,,4500.45,,,,,,,,49109,16486,1
2,,,N,15,amide,,,2452,,,,,,,,49109,16486,1
3,,,H,1,all H,,,9000.9,,,,,,,,49109,16486,1
1,,,H,1,aliphatic,,,9000.9,,,,,,,,49110,16486,2
2,,,C,13,aliphatic,,,7266,,,,,,,,49110,16486,2
3,,,H,1,all H,,,9000.9,,,,,,,,49110,16486,2
1,,,H,1,aromatic,,,9000.9,,,,,,,,49111,16486,3
2,,,C,13,aromatic,,,7266,,,,,,,,49111,16486,3
3,,,H,1,all H,,,9000.9,,,,,,,,49111,16486,3
1,,,H,1,aliphatic,,,7200,,,,,,,,49112,16486,4
2,,,C,13,aliphatic,,,5800,,,,,,,,49112,16486,4
3,,,H,1,all H,,,7200,,,,,,,,49112,16486,4
1,,,N,15,15N,,,2270.662,,,,,,,,49177,16490,1
2,,,H,1,1H,,,11203.133,,,,,,,,49177,16490,1
3,,,H,1,1H,,,11160.714,,,,,,,,49177,16490,1
1,,,C,13,13C,,,14488.108,,,,,,,,49178,16490,2
2,,,H,1,1H,,,14488.108,,,,,,,,49178,16490,2
3,,,H,1,1H,,,11160.714,,,,,,,,49178,16490,2
3,,,H,1,H,,,6009.615,,,,,,,,49201,16491,1
3,,,H,1,H,,,11999.400,,,,,,,,49202,16491,2
2,,,H,1,H,,,6009.615,,,,,,,,49203,16491,3
1,,,N,15,N,1,,2067.6,,,,,,,,49358,16498,1
2,,,H,1,H,2,,11051.352,,,,,,,,49358,16498,1
3,,,H,1,HN,1,,15243.9,,,,,,,,49358,16498,1
1,,,C,13,C,1,,13459.0,,,,,,,,49359,16498,2
2,,,H,1,H,2,,11904.8,,,,,,,,49359,16498,2
3,,,H,1,H,1,,15243.9,,,,,,,,49359,16498,2
1,,,C,13,C,1,,4223.4,,,,,,,,49360,16498,3
2,,,H,1,H,2,,8398.1,,,,,,,,49360,16498,3
3,,,H,1,H,1,,10787.5,,,,,,,,49360,16498,3
1,,,C,13,C,1,,3121.3,,,,,,,,49361,16498,4
2,,,C,13,C,2,,3121.3,,,,,,,,49361,16498,4
3,,,H,1,H,2,,4197.3,,,,,,,,49361,16498,4
4,,,H,1,H,1,,8000,,,,,,,,49361,16498,4
1,,,N,15,NH,1,,2277.515,,,,,,,,49789,16521,1
2,,,H,1,H,2,,8689.907,,,,,,,,49789,16521,1
3,,,H,1,HN,1,,13008.130,,,,,,,,49789,16521,1
1,,,C,13,Caliph,1,,13186.089,,,,,,,,49790,16521,2
2,,,H,1,H,2,,8689.985,,,,,,,,49790,16521,2
3,,,HC,1,HC,1,,13008.130,,,,,,,,49790,16521,2
1,,,C,13,Carom,1,,3955.892,,,,,,,,49791,16521,3
2,,,H,1,H,2,,8689.985,,,,,,,,49791,16521,3
3,,,HC,1,HCarom,1,,13008.130,,,,,,,,49791,16521,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,49792,16521,4
2,,,C,13,C,2,,3121.342,,,,,,,,49792,16521,4
3,,,H,1,HC,2,,4197.272,,,,,,,,49792,16521,4
4,,,H,1,HC,1,,8012.821,,,,,,,,49792,16521,4
1,,,H,1,Harom,,,8389.262,,,,,,,,50231,16545,1
2,,,C,13,Carom,,,4227.207,,,,,,,,50231,16545,1
3,,,H,1,all,,,8404.659,,,,,,,,50231,16545,1
1,,,H,1,Haliph,,,11160.714,,,,,,,,50232,16545,2
2,,,C,13,Caliph,,,14488.094,,,,,,,,50232,16545,2
3,,,H,1,all,,,11203.133,,,,,,,,50232,16545,2
1,,,H,1,Hn,,,11160.714,,,,,,,,50233,16545,3
2,,,N,15,N,,,2432.852,,,,,,,,50233,16545,3
3,,,H,1,all,,,11203.133,,,,,,,,50233,16545,3
1,,,H,1,1H,,,11160.714,,,,,,,,50298,16549,1
2,,,N,15,15N,,,1622.323,,,,,,,,50298,16549,1
3,,,H,1,1H,,,9606.148,,,,,,,,50298,16549,1
1,,,C,13,13C,,,14488.079,,,,,,,,50299,16549,2
2,,,H,1,1H,,,11160.714,,,,,,,,50299,16549,2
3,,,H,1,1H,,,11198.208,,,,,,,,50299,16549,2
1,,,H,1,1H,,,8000,,,,,,,,50300,16549,3
2,,,H,1,1H,,,3320.191,,,,,,,,50300,16549,3
3,,,C,13,13C,,,5999.7,,,,,,,,50300,16549,3
1,,,N,15,N,1,,1570.4,,,,,,,,50404,16556,1
2,,,H,1,H,2,,5698.6,,,,,,,,50404,16556,1
3,,,H,1,HN,1,,9000.9,,,,,,,,50404,16556,1
1,,,C,13,C,1,,9689.9,,,,,,,,50405,16556,2
2,,,H,1,H,2,,14104.4,,,,,,,,50405,16556,2
3,,,H,1,H,1,,12755.1,,,,,,,,50405,16556,2
1,,,C,13,C,1,,3121.3,,,,,,,,50406,16556,3
2,,,C,13,C,2,,3121.3,,,,,,,,50406,16556,3
3,,,H,1,H,2,,4197.3,,,,,,,,50406,16556,3
4,,,H,1,H,1,,8000,,,,,,,,50406,16556,3
1,,,H,1,H,,,13,,,,,,,,50431,16557,1
2,,,H,1,H,,,13,,,,,,,,50431,16557,1
3,,,C,13,C,,,44,,,,,,,,50431,16557,1
1,,,H,1,H,,,13,,,,,,,,50432,16557,2
2,,,H,1,H,,,13,,,,,,,,50432,16557,2
3,,,N,15,N,,,33,,,,,,,,50432,16557,2
1,,,H,1,indirect-H,,,14,,,,,,,,50515,16560,1
2,,,C,13,ali C,,,75,,,,,,,,50515,16560,1
3,,,H,1,ali-H,,,14,,,,,,,,50515,16560,1
1,,,H,1,indirect-H,,,14,,,,,,,,50516,16560,2
2,,,C,13,aro-C,,,50,,,,,,,,50516,16560,2
3,,,H,1,aro-H,,,14,,,,,,,,50516,16560,2
1,,,H,1,indirect-H,,,14,,,,,,,,50517,16560,3
2,,,N,15,N,,,100,,,,,,,,50517,16560,3
3,,,H,1,amide-H,,,14,,,,,,,,50517,16560,3
1,,,H,1,all H,,,11160.71,,,,,,,,50556,16561,1
2,,,N,15,N,,,2189.488,,,,,,,,50556,16561,1
3,,,H,1,HN,,,9602.325,,,,,,,,50556,16561,1
1,,,H,1,all H,,,11160.71,,,,,,,,50557,16561,2
2,,,C,13,C aliphatic,,,4829.178,,,,,,,,50557,16561,2
3,,,H,1,H,,,9602.325,,,,,,,,50557,16561,2
1,,,H,1,all H,,,11160.71,,,,,,,,50558,16561,3
2,,,C,13,C aromatic,,,6036.993,,,,,,,,50558,16561,3
3,,,H,1,H,,,9602.325,,,,,,,,50558,16561,3
1,,,H,1,amide,,,5580.32,,,,,,,,50738,16569,1
2,,,H,1,all proton,,,11160.65,,,,,,,,50738,16569,1
3,,,N,15,amide,,,3071.25,,,,,,,,50738,16569,1
1,,,H,1,aliphatic,,,11160.65,,,,,,,,50739,16569,2
2,,,H,1,all proton,,,11160.65,,,,,,,,50739,16569,2
3,,,C,13,aliphatic,,,8853.65,,,,,,,,50739,16569,2
1,,,H,1,aromatic,,,5580.32,,,,,,,,50740,16569,3
2,,,H,1,all proton,,,11160.65,,,,,,,,50740,16569,3
3,,,C,13,aromatic,,,8853.65,,,,,,,,50740,16569,3
1,,,H,1,H,,,13,,,,,,,,50896,16576,1
2,,,H,1,H,,,13,,,,,,,,50896,16576,1
3,,,N,15,N,,,33,,,,,,,,50896,16576,1
1,,,H,1,H,,,13,,,,,,,,50897,16576,2
2,,,H,1,H,,,13,,,,,,,,50897,16576,2
3,,,C,13,C,,,44,,,,,,,,50897,16576,2
1,,,C,13,ALL,,,44.005,,,,,,,,51304,16592,1
2,,,H,1,ALL,,,12.397,,,,,,,,51304,16592,1
3,,,H,1,ALL,,,12.397,,,,,,,,51304,16592,1
1,,,N,15,ALL,,,92.497,,,,,,,,51305,16592,2
2,,,H,1,ALL,,,10.931,,,,,,,,51305,16592,2
3,,,H,1,ALL,,,10.931,,,,,,,,51305,16592,2
1,,,N,15,15N,,,2270.664,,,,,,,,51347,16594,1
2,,,H,1,1H,,,11203.133,,,,,,,,51347,16594,1
3,,,H,1,1H,,,11160.714,,,,,,,,51347,16594,1
1,,,C,13,13C,,,14488.108,,,,,,,,51348,16594,2
2,,,H,1,1H,,,11203.133,,,,,,,,51348,16594,2
3,,,H,1,1H,,,11160.714,,,,,,,,51348,16594,2
1,,,C,13,13C,,,5232.256,,,,,,,,51349,16594,3
2,,,H,1,1H,,,11203.133,,,,,,,,51349,16594,3
3,,,H,1,1H,,,11160.714,,,,,,,,51349,16594,3
1,,,N,15,N,,,1825.143,,,,,,,,51893,16620,1
2,,,H,1,H,,,8404.659,,,,,,,,51893,16620,1
3,,,H,1,HN,,,2703.571,,,,,,,,51893,16620,1
1,,,C,13,C_aliph,,,10869.058,,,,,,,,51894,16620,2
2,,,H,1,H,,,8404.659,,,,,,,,51894,16620,2
3,,,H,1,HC,,,3395.849,,,,,,,,51894,16620,2
1,,,C,13,C_arom,,,4227.215,,,,,,,,51895,16620,3
2,,,H,1,H,,,8404.659,,,,,,,,51895,16620,3
3,,,H,1,HC,,,966.731,,,,,,,,51895,16620,3
1,,,H,1,1H,,,3725.69702148,,,,,,,,52094,16632,1
2,,,N,15,15N,,,1700.53564453,,,,,,,,52094,16632,1
3,,,H,1,1H,,,8384.86523438,,,,,,,,52094,16632,1
1,,,H,1,1H,,,3725.69702148,,,,,,,,52095,16632,2
2,,,N,15,15N,,,1700.53564453,,,,,,,,52095,16632,2
3,,,H,1,1H,,,8384.86523438,,,,,,,,52095,16632,2
1,,,H,1,1H,,,3921.56860352,,,,,,,,52096,16632,3
2,,,C,13,13C,,,3315.22827148,,,,,,,,52096,16632,3
1,,,H,1,1H,,,3780.24169922,,,,,,,,52097,16632,4
2,,,N,15,15N,,,1700.52014160,,,,,,,,52097,16632,4
1,,,H,1,1H,,,7843.13720703,,,,,,,,52098,16632,5
2,,,C,13,13C,,,5274.26171875,,,,,,,,52098,16632,5
3,,,H,1,1H,,,7843.13720703,,,,,,,,52098,16632,5
1,,,H,1,1H,,,7827.02294922,,,,,,,,52099,16632,6
2,,,C,13,13C,,,21099.87109380,,,,,,,,52099,16632,6
1,,,H,1,1H,,,7843.14013672,,,,,,,,52100,16632,7
2,,,C,13,13C,,,9343.61132812,,,,,,,,52100,16632,7
3,,,H,1,1H,,,3002.45092773,,,,,,,,52100,16632,7
4,,,N,15,15N,,,1336.07226562,,,,,,,,52100,16632,7
1,,,H,1,1H,,,3002.45092773,,,,,,,,52101,16632,8
2,,,N,15,15N,,,1336.07812500,,,,,,,,52101,16632,8
1,,,C,13,13C,,,14085.287916887,,,,,,,,52279,16640,1
1,,,N,15,15N,,,2513.852,,,,,,,,52280,16640,2
1,,,N,15,N,1,,2757.1,,,,,,,,52396,16647,1
2,,,H,1,H,2,,9354.5,,,,,,,,52396,16647,1
3,,,H,1,HN,1,,15243.9,,,,,,,,52396,16647,1
1,,,C,13,C,1,,14534.9,,,,,,,,52397,16647,2
2,,,H,1,H,2,,9354.5,,,,,,,,52397,16647,2
3,,,H,1,H,1,,12755.1,,,,,,,,52397,16647,2
1,,,C,13,C,1,,4525.1,,,,,,,,52398,16647,3
2,,,H,1,H,2,,8997.9,,,,,,,,52398,16647,3
3,,,H,1,H,1,,6598.5,,,,,,,,52398,16647,3
1,,,C,13,C,1,,3121.3,,,,,,,,52399,16647,4
2,,,C,13,C,2,,3121.3,,,,,,,,52399,16647,4
3,,,H,1,H,2,,4197.3,,,,,,,,52399,16647,4
4,,,H,1,H,1,,8000,,,,,,,,52399,16647,4
1,,,H,1,H,,,8.0031,,,,,,,,52466,16649,1
2,,,H,1,H,,,12.1999,,,,,,,,52466,16649,1
3,,,N,15,N,,,26.6563,,,,,,,,52466,16649,1
1,,,H,1,H,,,16.0062,,,,,,,,52467,16649,2
2,,,H,1,H,,,12.1999,,,,,,,,52467,16649,2
3,,,C,13,C,,,44.0066,,,,,,,,52467,16649,2
1,,,H,1,H,,,8.0031,,,,,,,,52468,16649,3
2,,,H,1,H,,,12.1999,,,,,,,,52468,16649,3
3,,,C,13,C,,,44.0066,,,,,,,,52468,16649,3
1,,,N,15,N,1,,2670.940,,,,,,,,52506,16652,1
2,,,H,1,H,2,,10706.638,,,,,,,,52506,16652,1
3,,,H,1,HN,1,,15243.902,,,,,,,,52506,16652,1
1,,,C,13,C,1,,14963.660,,,,,,,,52507,16652,2
2,,,H,1,H,2,,10711.311,,,,,,,,52507,16652,2
3,,,H,1,HC,1,,15243.902,,,,,,,,52507,16652,2
1,,,C,13,C arom,1,,4525.143,,,,,,,,52508,16652,3
2,,,H,1,H,2,,7198.128,,,,,,,,52508,16652,3
3,,,H,1,HC,1,,8997.863,,,,,,,,52508,16652,3
1,,,C,13,C,1,,3121.342,,,,,,,,52509,16652,4
2,,,C,13,C,2,,3121.342,,,,,,,,52509,16652,4
3,,,H,1,H,2,,4197.272,,,,,,,,52509,16652,4
4,,,H,1,H,1,,8000.000,,,,,,,,52509,16652,4
1,,,N,15,NH,1,,2499.996,,,,,,,,52599,16656,1
2,,,H,1,H,2,,10416.667,,,,,,,,52599,16656,1
3,,,H,1,HN,1,,12755.102,,,,,,,,52599,16656,1
1,,,C,13,Caliph,1,,14963.631,,,,,,,,52600,16656,2
2,,,H,1,H,2,,10000,,,,,,,,52600,16656,2
3,,,H,1,HC,1,,15243.902,,,,,,,,52600,16656,2
1,,,C,13,Carom,1,,5988.024,,,,,,,,52601,16656,3
2,,,H,1,H,2,,10000,,,,,,,,52601,16656,3
3,,,H,1,HC,1,,12755.102,,,,,,,,52601,16656,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,52602,16656,4
2,,,C,13,C,2,,3121.342,,,,,,,,52602,16656,4
3,,,H,1,HC,2,,4197.272,,,,,,,,52602,16656,4
4,,,H,1,HC,1,,8000,,,,,,,,52602,16656,4
1,,,H,1,all H,,,11160.71,,,,,,,,53132,16681,1
2,,,N,15,N,,,2189.488,,,,,,,,53132,16681,1
3,,,H,1,HN,,,8802.13,,,,,,,,53132,16681,1
1,,,H,1,all H,,,11160.71,,,,,,,,53133,16681,2
2,,,C,13,C aliphatic,,,4829.178,,,,,,,,53133,16681,2
3,,,H,1,H,,,8802.13,,,,,,,,53133,16681,2
1,,,H,1,all H,,,11160.71,,,,,,,,53134,16681,3
2,,,C,13,C aromatic,,,6036.993,,,,,,,,53134,16681,3
3,,,H,1,H,,,8802.13,,,,,,,,53134,16681,3
1,,,H,1,1H,,,2823.753,,,,,,,,53195,16684,1
2,,,N,15,15N,,,2310.536,,,,,,,,53195,16684,1
1,,,H,1,1H,,,2823.753,,,,,,,,53196,16684,2
2,,,N,15,15N,,,2066.970,,,,,,,,53196,16684,2
3,,,C,13,13C,,,3469.813,,,,,,,,53196,16684,2
1,,,H,1,1H,,,1751.826,,,,,,,,53197,16684,3
2,,,N,15,15N,,,1418.440,,,,,,,,53197,16684,3
3,,,C,13,13C,,,1785.077,,,,,,,,53197,16684,3
1,,,H,1,1H,,,1751.826,,,,,,,,53198,16684,4
2,,,N,15,15N,,,1418.440,,,,,,,,53198,16684,4
3,,,C,13,13C,,,1785.077,,,,,,,,53198,16684,4
1,,,H,1,1H,,,1751.826,,,,,,,,53199,16684,5
2,,,N,15,15N,,,1418.440,,,,,,,,53199,16684,5
3,,,C,13,13C,,,9803.922,,,,,,,,53199,16684,5
1,,,H,1,1H,,,3004.808,,,,,,,,53200,16684,6
2,,,N,15,15N,,,1418.440,,,,,,,,53200,16684,6
3,,,H,1,1H,,,5998.800,,,,,,,,53200,16684,6
1,,,H,1,1H,,,3004.808,,,,,,,,53201,16684,7
2,,,N,15,15N,,,1418.440,,,,,,,,53201,16684,7
3,,,H,1,1H,,,5998.800,,,,,,,,53201,16684,7
1,,,H,1,1H,,,4901.961,,,,,,,,53202,16684,8
2,,,H,1,1H,,,4199.916,,,,,,,,53202,16684,8
3,,,C,13,13C,,,11976.048,,,,,,,,53202,16684,8
1,,,H,1,1H,,,6101.239,,,,,,,,53203,16684,9
2,,,H,1,1H,,,6028.000,,,,,,,,53203,16684,9
3,,,N,15,15N,,,1818.000,,,,,,,,53203,16684,9
1,,,H,1,1H,,,10000.000,,,,,,,,53204,16684,10
2,,,C,13,13C,,,4401.408,,,,,,,,53204,16684,10
3,,,H,1,1H,,,8410.000,,,,,,,,53204,16684,10
1,,,H,1,1H,,,2101.153,,,,,,,,53205,16684,11
2,,,N,15,15N,,,2066.970,,,,,,,,53205,16684,11
3,,,C,13,13C,,,3469.813,,,,,,,,53205,16684,11
1,,,H,1,1H,,,1751.826,,,,,,,,53206,16684,12
2,,,N,15,15N,,,1418.440,,,,,,,,53206,16684,12
3,,,C,13,13C,,,9803.922,,,,,,,,53206,16684,12
1,,,H,1,1H,,,10000.0,,,,,,,,53207,16684,13
2,,,H,1,1H,,,8000.0,,,,,,,,53207,16684,13
1,,,H,1,amide,,,4500,,,,,,,,53251,16686,1
2,,,N,15,amide,,,1980,,,,,,,,53251,16686,1
3,,,H,1,all H,,,9007,,,,,,,,53251,16686,1
1,,,H,1,aliphatic,,,9001,,,,,,,,53252,16686,2
2,,,C,13,aliphatic,,,8306,,,,,,,,53252,16686,2
3,,,H,1,all H,,,9007,,,,,,,,53252,16686,2
1,,,H,1,aromatic,,,4500,,,,,,,,53253,16686,3
2,,,C,13,aromatic,,,8306,,,,,,,,53253,16686,3
3,,,H,1,all H,,,9007,,,,,,,,53253,16686,3
1,,,N,15,NH,1,,2499.996,,,,,,,,53325,16688,1
2,,,H,1,H,2,,10416.667,,,,,,,,53325,16688,1
3,,,H,1,HN,1,,12755.102,,,,,,,,53325,16688,1
1,,,C,13,Caliph,1,,14963.631,,,,,,,,53326,16688,2
2,,,H,1,H,2,,10000,,,,,,,,53326,16688,2
3,,,H,1,HC,1,,15243.902,,,,,,,,53326,16688,2
1,,,C,13,Carom,1,,5988.024,,,,,,,,53327,16688,3
2,,,H,1,H,2,,10000,,,,,,,,53327,16688,3
3,,,H,1,HC,1,,12755.102,,,,,,,,53327,16688,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,53328,16688,4
2,,,C,13,C,2,,3121.342,,,,,,,,53328,16688,4
3,,,H,1,HC,2,,4197.272,,,,,,,,53328,16688,4
4,,,H,1,HC,1,,8000,,,,,,,,53328,16688,4
1,,,C,13,all,,,14085,,,,,,,,53423,16691,1
2,,,H,1,all,,,11202,,,,,,,,53423,16691,1
3,,,H,1,all,,,11160,,,,,,,,53423,16691,1
4,,,N,15,all,,,2539,,,,,,,,53423,16691,1
1,,,C,13,all,,,28,,,,,,,,53447,16692,1
2,,,H,1,all,,,16,,,,,,,,53447,16692,1
3,,,H,1,all,,,16,,,,,,,,53447,16692,1
1,,,N,15,all,,,24,,,,,,,,53448,16692,2
2,,,H,1,all,,,16,,,,,,,,53448,16692,2
3,,,H,1,all,,,16,,,,,,,,53448,16692,2
3,,,H,1,1,,,8000,,,,,,,,54043,16727,1
3,,,N,15,2,,,1500,,,,,,,,54043,16727,1
2,,,N,15,NH,,,6132.234,,,,,,,,54753,16767,1
1,,,N,15,NH,1,,2239.904,,,,,,,,55042,16782,1
2,,,H,1,H,2,,9351.144,,,,,,,,55042,16782,1
3,,,H,1,HN,1,,12755.102,,,,,,,,55042,16782,1
1,,,C,13,Caliph,1,,4536.13,,,,,,,,55043,16782,2
2,,,H,1,H,2,,10626.300,,,,,,,,55043,16782,2
3,,,H,1,HC,1,,15243.902,,,,,,,,55043,16782,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,55044,16782,3
2,,,H,1,H,2,,10201.248,,,,,,,,55044,16782,3
3,,,H,1,HC,1,,15243.902,,,,,,,,55044,16782,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,55045,16782,4
2,,,C,13,C,2,,3121.342,,,,,,,,55045,16782,4
3,,,H,1,HC,2,,4197.272,,,,,,,,55045,16782,4
4,,,H,1,HC,1,,8000,,,,,,,,55045,16782,4
1,,,N,15,15N,3,,1825.146,,,,,,,,55200,16790,1
2,,,H,1,H,,,8404.659,,,,,,,,55200,16790,1
3,,,H,1,HN,1,,8389.262,,,,,,,,55200,16790,1
1,,,C,13,aromatic,3,,3925.271,,,,,,,,55201,16790,2
2,,,H,1,H,,,8404.659,,,,,,,,55201,16790,2
3,,,H,1,aromatic,1,,8389.262,,,,,,,,55201,16790,2
1,,,C,13,aliphatic,3,,14488.094,,,,,,,,55202,16790,3
2,,,H,1,H,,,11203.133,,,,,,,,55202,16790,3
3,,,H,1,aliphatic,1,,11160.714,,,,,,,,55202,16790,3
1,,,C,13,13C,,,14085.287916887,,,,,,,,55250,16792,1
1,,,N,15,15N,,,2513.852093,,,,,,,,55251,16792,2
3,,,N,15,NH,1,,2500,,,,,,,,55290,16794,1
3,,,C,13,C aliphatic,1,,14000,,,,,,,,55291,16794,2
3,,,C,13,C aliphatic,1,,6000,,,,,,,,55292,16794,3
1,,,C,13,13C,,,14085.287916887,,,,,,,,55316,16795,1
1,,,N,15,15N,,,2513,,,,,,,,55317,16795,2
1,,,H,1,indirect-H,,,14,,,,,,,,55500,16805,1
2,,,C,13,ali C,,,75,,,,,,,,55500,16805,1
3,,,H,1,ali-H,,,14,,,,,,,,55500,16805,1
1,,,H,1,indirect-H,,,14,,,,,,,,55501,16805,2
2,,,C,13,aro-C,,,50,,,,,,,,55501,16805,2
3,,,H,1,aro-H,,,14,,,,,,,,55501,16805,2
1,,,H,1,indirect-H,,,14,,,,,,,,55502,16805,3
2,,,N,15,N,,,100,,,,,,,,55502,16805,3
3,,,H,1,amide-H,,,14,,,,,,,,55502,16805,3
2,,,C,13,Methyls,,,40,,,,,,,,55538,16806,1
2,,,N,15,amide + sidechain,,,100,,,,,,,,55539,16806,2
2,,,C,13,Methyls,,,40,,,,,,,,55540,16806,3
2,,,N,15,amide + sidechain,,,100,,,,,,,,55541,16806,4
2,,,N,15,amide + sidechain,,,40,,,,,,,,55542,16806,5
2,,,C,13,methyl,,,40,,,,,,,,55543,16806,6
1,,,C,13,all,,,40,,,,,,,,55568,16807,1
2,,,H,1,all,,,12,,,,,,,,55568,16807,1
3,,,H,1,all,,,12,,,,,,,,55568,16807,1
1,,,N,15,all,,,26,,,,,,,,55569,16807,2
2,,,H,1,all,,,12,,,,,,,,55569,16807,2
3,,,H,1,all,,,12,,,,,,,,55569,16807,2
1,,,H,1,all H,,,11160.7,,,,,,,,55599,16808,1
2,,,C,13,C,,,14085,,,,,,,,55599,16808,1
3,,,H,1,H,,,11202.7,,,,,,,,55599,16808,1
1,,,H,1,all H,,,11160.7,,,,,,,,55600,16808,2
2,,,N,15,N,,,2500,,,,,,,,55600,16808,2
3,,,H,1,H,,,11202.7,,,,,,,,55600,16808,2
1,,,H,1,amide,,,5040.285,,,,,,,,55648,16810,1
2,,,H,1,all,,,10080.57,,,,,,,,55648,16810,1
3,,,N,15,amide,,,3041.36,,,,,,,,55648,16810,1
1,,,H,1,aliphatic,,,10080.57,,,,,,,,55649,16810,2
2,,,H,1,all,,,10080.57,,,,,,,,55649,16810,2
3,,,C,13,aliphatic,,,8828.49,,,,,,,,55649,16810,2
1,,,H,1,aromatic,,,5040.285,,,,,,,,55650,16810,3
2,,,H,1,all,,,10080.57,,,,,,,,55650,16810,3
3,,,C,13,aromatic,,,8828.49,,,,,,,,55650,16810,3
1,,,C,13,13C,,,14085.287916887,,,,,,,,55783,16816,1
1,,,,,,,,,,,,,,,,55784,16816,2
1,,,H,1,all H,,,8802.13,,,,,,,,55994,16833,1
2,,,N,15,N,,,2432.76,,,,,,,,55994,16833,1
3,,,H,1,HN,,,12820.51,,,,,,,,55994,16833,1
1,,,H,1,all H,,,8802.13,,,,,,,,55995,16833,2
2,,,C,13,Caliphatic,,,4024.23,,,,,,,,55995,16833,2
3,,,H,1,H,,,11160.71,,,,,,,,55995,16833,2
1,,,N,15,N,,,2838.22,,,,,,,,55996,16833,3
2,,,N,15,N,,,2838.22,,,,,,,,55996,16833,3
3,,,H,1,HN,,,12820.51,,,,,,,,55996,16833,3
1,,,C,13,Cmethyl,,,4024.23,,,,,,,,55997,16833,4
2,,,C,13,Cmethyl,,,4024.23,,,,,,,,55997,16833,4
3,,,H,1,H,,,11160.71,,,,,,,,55997,16833,4
1,,,C,13,Cmethyl,,,4024.23,,,,,,,,55998,16833,5
2,,,N,15,N,,,2838.22,,,,,,,,55998,16833,5
3,,,H,1,H,,,11160.71,,,,,,,,55998,16833,5
1,,,N,15,N,,,2838.22,,,,,,,,55999,16833,6
2,,,C,13,Cmethyl,,,4024.23,,,,,,,,55999,16833,6
3,,,H,1,H,,,11160.71,,,,,,,,55999,16833,6
1,,,H,1,1H,,,3286.81229773,,,,,,,,56286,16850,1
2,,,N,15,15N,,,1946.37730524,,,,,,,,56286,16850,1
1,,,H,1,1H,,,2797.86501377,,,,,,,,56287,16850,2
2,,,N,15,15N,,,1702.99727520,,,,,,,,56287,16850,2
3,,,C,13,13C,,,10111.22345800,,,,,,,,56287,16850,2
1,,,H,1,1H,,,2797.86501377,,,,,,,,56288,16850,3
2,,,N,15,15N,,,1702.99727520,,,,,,,,56288,16850,3
3,,,C,13,13C,,,9479.27199191,,,,,,,,56288,16850,3
1,,,H,1,1H,,,3408.13758389,,,,,,,,56289,16850,4
2,,,N,15,15N,,,1702.99727520,,,,,,,,56289,16850,4
3,,,C,13,13C,,,5150.08828723,,,,,,,,56289,16850,4
1,,,H,1,1H,,,2582.64462810,,,,,,,,56290,16850,5
2,,,N,15,15N,,,1702.99727520,,,,,,,,56290,16850,5
3,,,H,1,1H,,,3127.42645156,,,,,,,,56290,16850,5
1,,,H,1,1H,,,2582.64462810,,,,,,,,56291,16850,6
2,,,N,15,15N,,,1702.99727520,,,,,,,,56291,16850,6
3,,,H,1,1H,,,3127.42645156,,,,,,,,56291,16850,6
1,,,H,1,1H,,,4259.15109034,,,,,,,,56292,16850,7
2,,,C,13,13C,,,10261.67265260,,,,,,,,56292,16850,7
1,,,H,1,1H,,,3277.05536913,,,,,,,,56293,16850,8
2,,,N,15,15N,,,1824.65103549,,,,,,,,56293,16850,8
3,,,H,1,1H,,,8127.09731544,,,,,,,,56293,16850,8
1,,,N,15,N,1,,2670.94,,,,,,,,56520,16860,1
2,,,H,1,H,2,,10582.011,,,,,,,,56520,16860,1
3,,,H,1,HN,1,,15243.9,,,,,,,,56520,16860,1
1,,,C,13,C,1,,14970.06,,,,,,,,56521,16860,2
2,,,H,1,H,2,,10582.011,,,,,,,,56521,16860,2
3,,,H,1,H,1,,15243.9,,,,,,,,56521,16860,2
1,,,C,13,C,1,,3121.3,,,,,,,,56522,16860,3
2,,,C,13,C,1,,3121.3,,,,,,,,56522,16860,3
3,,,H,1,H,2,,4197.3,,,,,,,,56522,16860,3
4,,,H,1,H,2,,8000,,,,,,,,56522,16860,3
3,,,N,15,aliphatic,1,,7211.539,,,,,,,,56587,16863,1
3,,,N,15,aliphatic,1,,7211.539,,,,,,,,56588,16863,2
3,,,N,15,aliphatic,1,,7211.539,,,,,,,,56589,16863,3
3,,,C,13,H,,,23.77,,,,,,,,57758,16926,1
3,,,N,15,H,,,25.6,,,,,,,,57759,16926,2
1,,,H,1,H,,,4960.342,,,,,,,,57946,16934,1
2,,,H,1,H,,,9920.594,,,,,,,,57946,16934,1
3,,,N,15,N,,,2317.499,,,,,,,,57946,16934,1
1,,,H,1,H,,,9920.594,,,,,,,,57947,16934,2
2,,,H,1,H,,,9920.594,,,,,,,,57947,16934,2
3,,,C,13,C,,,9100.138,,,,,,,,57947,16934,2
1,,,H,1,H,,,4960.342,,,,,,,,57948,16934,3
2,,,H,1,H,,,9920.594,,,,,,,,57948,16934,3
3,,,C,13,C,,,9100.138,,,,,,,,57948,16934,3
1,,,H,1,amide,,,7211.5,,,,,,,,58111,16942,1
2,,,H,1,all,,,14423.0,,,,,,,,58111,16942,1
3,,,N,15,amide,,,2737.0,,,,,,,,58111,16942,1
1,,,H,1,aliphatic,,,14423.0,,,,,,,,58112,16942,2
2,,,H,1,all,,,14423.0,,,,,,,,58112,16942,2
3,,,C,13,aliphatic,,,9054.9,,,,,,,,58112,16942,2
1,,,H,1,aromatic,,,7211.5,,,,,,,,58113,16942,3
2,,,H,1,all,,,14423.0,,,,,,,,58113,16942,3
3,,,C,13,aromatic,,,9054.9,,,,,,,,58113,16942,3
1,,,H,1,1H1,,,,,,,,,,,58133,16943,1
2,,,H,1,1H2,,,,,,,,,,,58133,16943,1
1,,,N,15,NH,1,,2499.996,,,,,,,,58499,16961,1
2,,,H,1,H,2,,10416.667,,,,,,,,58499,16961,1
3,,,H,1,HN,1,,12755.102,,,,,,,,58499,16961,1
1,,,C,13,Caliph,1,,14963.631,,,,,,,,58500,16961,2
2,,,H,1,H,2,,10000,,,,,,,,58500,16961,2
3,,,H,1,HC,1,,15243.902,,,,,,,,58500,16961,2
1,,,C,13,Caliph,1,,3121.342,,,,,,,,58501,16961,3
2,,,C,13,C,2,,3121.342,,,,,,,,58501,16961,3
3,,,H,1,HC,2,,4197.272,,,,,,,,58501,16961,3
4,,,H,1,HC,1,,8000,,,,,,,,58501,16961,3
1,,,C,13,CA,,,12999.675,,,,,,,,58772,16978,1
2,,,H,1,HA,,,9000.900,,,,,,,,58772,16978,1
3,,,H,1,HA,,,6420.429,,,,,,,,58772,16978,1
1,,,N,15,N,,,2799.944,,,,,,,,58773,16978,2
2,,,H,1,HA,,,9000.000,,,,,,,,58773,16978,2
3,,,H,1,H,,,3609.104,,,,,,,,58773,16978,2
1,,,N,15,15N,,,2432.860,,,,,,,,58798,16979,1
2,,,H,1,1H,,,12003.356,,,,,,,,58798,16979,1
3,,,H,1,1H,,,11160.714,,,,,,,,58798,16979,1
1,,,C,13,13C,,,14488.094,,,,,,,,58799,16979,2
2,,,H,1,1H,,,12003.356,,,,,,,,58799,16979,2
3,,,H,1,1H,,,11160.714,,,,,,,,58799,16979,2
1,,,C,13,13C,,,5634.738,,,,,,,,58800,16979,3
2,,,H,1,1H,,,12003.356,,,,,,,,58800,16979,3
3,,,H,1,1H,,,11160.714,,,,,,,,58800,16979,3
1,,,H,1,amide,,,3306.886,,,,,,,,58948,16988,1
2,,,H,1,all,,,6613.713,,,,,,,,58948,16988,1
3,,,N,15,amide,,,1897.532,,,,,,,,58948,16988,1
1,,,H,1,aliphatic,,,6613.713,,,,,,,,58949,16988,2
2,,,H,1,all,,,6613.713,,,,,,,,58949,16988,2
3,,,C,13,aliphatic,,,5704.330,,,,,,,,58949,16988,2
1,,,H,1,aromatic,,,3306.886,,,,,,,,58950,16988,3
2,,,H,1,all,,,6613.713,,,,,,,,58950,16988,3
3,,,C,13,aromatic,,,5704.330,,,,,,,,58950,16988,3
1,,,H,1,amide,,,5144.0,,,,,,,,59008,16991,1
2,,,H,1,all,,,10288.0,,,,,,,,59008,16991,1
3,,,N,15,amide,,,2736.8,,,,,,,,59008,16991,1
1,,,H,1,aliphatic,,,10288.0,,,,,,,,59009,16991,2
2,,,H,1,all,,,10288.0,,,,,,,,59009,16991,2
3,,,C,13,aliphatic,,,9077.5,,,,,,,,59009,16991,2
1,,,H,1,aromatic,,,5144.0,,,,,,,,59010,16991,3
2,,,H,1,all,,,10288.0,,,,,,,,59010,16991,3
3,,,C,13,aromatic,,,9077.5,,,,,,,,59010,16991,3
1,,,C13,13,C/N,,,6634.5,,,,,,,,59050,16994,1
2,,,H1,1,H,,,7495.6,,,,,,,,59050,16994,1
3,,,H1,1,H,,,8395.1,,,,,,,,59050,16994,1
1,,,N,15,N,,,2270.664,,,,,,,,59107,16997,1
2,,,H,1,H,,,12004.801,,,,,,,,59107,16997,1
3,,,H,1,HN,,,3923.6888,,,,,,,,59107,16997,1
1,,,C,13,C_aliph,,,14890.541,,,,,,,,59108,16997,2
2,,,H,1,H,,,11203.133,,,,,,,,59108,16997,2
3,,,H,1,HC,,,5209.786,,,,,,,,59108,16997,2
1,,,C,13,C_arom,,,6037.213,,,,,,,,59109,16997,3
2,,,H,1,H,,,11203.133,,,,,,,,59109,16997,3
3,,,H,1,HC,,,1209.804,,,,,,,,59109,16997,3
1,,,N,15,15N,,,2513.852093,,,,,,,,59154,16998,1
1,,,C,13,13N,,,14085.287916887,,,,,,,,59155,16998,2
1,,,N,15,N,,,1825.146,,,,,,,,59176,16999,1
2,,,H,1,H,,,8404.659,,,,,,,,59176,16999,1
3,,,H,1,HN,,,3006.333,,,,,,,,59176,16999,1
1,,,C,13,C_aliph,,,14890.541,,,,,,,,59177,16999,2
2,,,H,1,H,,,11203.133,,,,,,,,59177,16999,2
3,,,H,1,HC,,,4806.519,,,,,,,,59177,16999,2
1,,,C,13,C_arom,,,6037.213,,,,,,,,59178,16999,3
2,,,H,1,H,,,11203.133,,,,,,,,59178,16999,3
3,,,H,1,HC,,,1209.804,,,,,,,,59178,16999,3
1,,,H,1,all H,,,11161,,,,,,,,59358,17008,1
2,,,C,13,methyl,,,4024,,,,,,,,59358,17008,1
3,,,H,1,methyl,,,8802,,,,,,,,59358,17008,1
1,,,H,1,all H,,,11161,,,,,,,,59359,17008,2
2,,,N,15,all,,,2433,,,,,,,,59359,17008,2
3,,,N,15,all,,,2433,,,,,,,,59359,17008,2
1,,,H,1,all H,,,11161,,,,,,,,59360,17008,3
2,,,C,13,methyl,,,4024,,,,,,,,59360,17008,3
3,,,N,15,all,,,2433,,,,,,,,59360,17008,3
1,,,H,1,all H,,,11161,,,,,,,,59361,17008,4
2,,,N,15,all,,,2433,,,,,,,,59361,17008,4
3,,,H,1,all H,,,8802,,,,,,,,59361,17008,4
1,,,H,1,all H,,,11161,,,,,,,,59362,17008,5
2,,,N,15,all,,,2433,,,,,,,,59362,17008,5
3,,,C,13,methyl,,,4024,,,,,,,,59362,17008,5
1,,,H,1,all H,,,11161,,,,,,,,59363,17008,6
2,,,C,13,methyl,,,4024,,,,,,,,59363,17008,6
3,,,C,13,methyl,,,4024,,,,,,,,59363,17008,6
2,,,H,1,13C,,,14472,,,,,,,,59541,17017,2
2,,,H,1,15N,,,2200,,,,,,,,59541,17017,2
3,,,H,1,15N,,,2200,,,,,,,,59541,17017,2
1,,,N,15,NH,1,,2041.754,,,,,,,,59620,17020,1
2,,,H,1,H,2,,10201.248,,,,,,,,59620,17020,1
3,,,H,1,HN,1,,15243.902,,,,,,,,59620,17020,1
1,,,C,13,Caliph,1,,14108.625,,,,,,,,59621,17020,2
2,,,H,1,H,2,,10201.248,,,,,,,,59621,17020,2
3,,,H,1,HC,1,,15243.902,,,,,,,,59621,17020,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,59622,17020,3
2,,,H,1,H,2,,10201.248,,,,,,,,59622,17020,3
3,,,H,1,HC,1,,15243.902,,,,,,,,59622,17020,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,59623,17020,4
2,,,C,13,C,2,,3121.342,,,,,,,,59623,17020,4
3,,,H,1,HC,2,,4197.272,,,,,,,,59623,17020,4
4,,,H,1,HC,1,,8000,,,,,,,,59623,17020,4
1,,,H,1,all,,,13,,,,,,,,59652,17021,1
2,,,H,1,all,,,13,,,,,,,,59652,17021,1
3,,,C,13,aliphatic,,,40,,,,,,,,59652,17021,1
1,,,H,1,all,,,13,,,,,,,,59653,17021,2
2,,,H,1,all,,,13,,,,,,,,59653,17021,2
3,,,C,13,aromatic,,,40,,,,,,,,59653,17021,2
1,,,H,1,all,,,13,,,,,,,,59654,17021,3
2,,,H,1,all,,,13,,,,,,,,59654,17021,3
3,,,N,15,amide,,,30,,,,,,,,59654,17021,3
1,,,H,1,all,,,14,,,,,,,,59683,17022,1
2,,,H,1,all,,,14,,,,,,,,59683,17022,1
3,,,C,13,aliphatic,,,35,,,,,,,,59683,17022,1
1,,,H,1,amide,,,14,,,,,,,,59684,17022,2
2,,,H,1,all,,,14,,,,,,,,59684,17022,2
3,,,N,15,amide,,,30,,,,,,,,59684,17022,2
1,,,H,1,all,,,14,,,,,,,,59685,17022,3
2,,,H,1,all,,,14,,,,,,,,59685,17022,3
3,,,C,13,aromatic,,,35,,,,,,,,59685,17022,3
1,,,H,1,amide,,,2893,,,,,,,,59761,17025,1
2,,,H,1,all,,,7785,,,,,,,,59761,17025,1
3,,,N,15,amide,,,1900,,,,,,,,59761,17025,1
1,,,H,1,aliphatic,,,7785,,,,,,,,59762,17025,2
2,,,H,1,all,,,7785,,,,,,,,59762,17025,2
3,,,C,13,aliphatic,,,6632,,,,,,,,59762,17025,2
1,,,H,1,aromatic,,,3893,,,,,,,,59763,17025,3
2,,,H,1,all,,,7785,,,,,,,,59763,17025,3
3,,,C,13,aromatic,,,6632,,,,,,,,59763,17025,3
1,,,H,1,amide,,,3592,,,,,,,,59796,17026,1
2,,,H,1,all,,,7184,,,,,,,,59796,17026,1
3,,,N,15,amide,,,1824.6,,,,,,,,59796,17026,1
1,,,H,1,aliphatic,,,7184,,,,,,,,59797,17026,2
2,,,H,1,all,,,7184,,,,,,,,59797,17026,2
3,,,C,13,aliphatic,,,6006,,,,,,,,59797,17026,2
1,,,H,1,aromatic,,,3592,,,,,,,,59798,17026,3
2,,,H,1,all,,,7184,,,,,,,,59798,17026,3
3,,,C,13,aromatic,,,6006,,,,,,,,59798,17026,3
1,,,H,1,all H,,,9602.325,,,,,,,,59889,17030,1
2,,,N,15,amide N,,,2189.488,,,,,,,,59889,17030,1
3,,,H,1,HN,,,11160.714,,,,,,,,59889,17030,1
1,,,H,1,all H,,,9602.325,,,,,,,,59890,17030,2
2,,,C,13,aliphatic C,,,4829.178,,,,,,,,59890,17030,2
3,,,H,1,aliphatic H,,,11160.714,,,,,,,,59890,17030,2
1,,,H,1,all H,,,9602.325,,,,,,,,59891,17030,3
2,,,C,13,aromatic C,,,6036.993,,,,,,,,59891,17030,3
3,,,H,1,aromatic H,,,11160.714,,,,,,,,59891,17030,3
1,,,N,15,N,1,,2550,,,,,,,,59920,17031,1
2,,,H,1,H,2,,9351,,,,,,,,59920,17031,1
3,,,H,1,HN,1,,13587,,,,,,,,59920,17031,1
1,,,C,13,C,1,,13895,,,,,,,,59921,17031,2
2,,,H,1,H,2,,9181,,,,,,,,59921,17031,2
3,,,H,1,H,1,,13587,,,,,,,,59921,17031,2
1,,,C,13,C,1,,3121.3,,,,,,,,59922,17031,3
2,,,C,13,C,1,,3121.3,,,,,,,,59922,17031,3
3,,,H,1,H,2,,4197.3,,,,,,,,59922,17031,3
4,,,H,1,H,2,,8000,,,,,,,,59922,17031,3
1,,,C,13,C,1,,4917,,,,,,,,59923,17031,4
2,,,H,1,H,2,,9351,,,,,,,,59923,17031,4
3,,,H,1,H,1,,12755,,,,,,,,59923,17031,4
1,,,C,13,CA,,,6499.838,,,,,,,,59948,17032,1
2,,,H,1,HA,,,7000.350,,,,,,,,59948,17032,1
3,,,H,1,HA,,,6406.250,,,,,,,,59948,17032,1
1,,,N,15,N,,,1719.986,,,,,,,,59949,17032,2
2,,,H,1,HA,,,6897.857,,,,,,,,59949,17032,2
3,,,H,1,H,,,3206.250,,,,,,,,59949,17032,2
1,,,N,15,NH,1,,2042196.830,,,,,,,,60024,17035,1
2,,,H,1,H,2,,11901.456,,,,,,,,60024,17035,1
3,,,H,1,HN,1,,15243.902,,,,,,,,60024,17035,1
1,,,C,13,Caliph,1,,13894.809,,,,,,,,60025,17035,2
2,,,H,1,H,2,,11901.456,,,,,,,,60025,17035,2
3,,,H,1,HC,1,,15243.902,,,,,,,,60025,17035,2
1,,,C,13,Carom,1,,5988.024,,,,,,,,60026,17035,3
2,,,H,1,H,2,,10000.000,,,,,,,,60026,17035,3
3,,,H,1,HC,1,,15243.902,,,,,,,,60026,17035,3
1,,,C,13,Caliph,1,,3114.173,,,,,,,,60027,17035,4
2,,,C,13,C,2,,3114.173,,,,,,,,60027,17035,4
3,,,H,1,HC,2,,4188.043,,,,,,,,60027,17035,4
4,,,H,1,HC,1,,8000,,,,,,,,60027,17035,4
1,,,N,15,15N,,,2513.852,,,,,,,,60052,17036,1
1,,,C,13,13C,,,14085.287916887,,,,,,,,60053,17036,2
1,,,C,13,13C aromatic,,,6037,,,,,,,,60054,17036,3
1,,,H,1,amide H,,,16.02,,,,,,,,60084,17038,1
2,,,H,1,all H,,,12.01,,,,,,,,60084,17038,1
3,,,N,15,amide N,,,27.66,,,,,,,,60084,17038,1
1,,,H,1,all H,,,16.02,,,,,,,,60085,17038,2
2,,,H,1,all H,,,12.01,,,,,,,,60085,17038,2
3,,,C,13,aliphatic C,,,89.13,,,,,,,,60085,17038,2
1,,,H,1,all H,,,16.02,,,,,,,,60086,17038,3
2,,,H,1,all H,,,12.01,,,,,,,,60086,17038,3
3,,,C,13,aromatic C,,,22.03,,,,,,,,60086,17038,3
1,,,H,1,amide H,,,16.02,,,,,,,,60116,17039,1
2,,,H,1,all H,,,12.15,,,,,,,,60116,17039,1
3,,,N,15,amide N,,,37.06,,,,,,,,60116,17039,1
1,,,H,1,all H,,,16.02,,,,,,,,60117,17039,2
2,,,H,1,all H,,,12.15,,,,,,,,60117,17039,2
3,,,C,13,aliph C,,,70,,,,,,,,60117,17039,2
1,,,H,1,arom H,,,16.02,,,,,,,,60118,17039,3
2,,,H,1,all H,,,12.15,,,,,,,,60118,17039,3
3,,,C,13,arom C,,,30,,,,,,,,60118,17039,3
1,,,N,15,15N,,,2594.707,,,,,,,,60718,17071,1
2,,,H,1,1H,,,11160.714,,,,,,,,60718,17071,1
3,,,H,1,1H,,,11160.714,,,,,,,,60718,17071,1
1,,,C,13,13C,,,14084.507,,,,,,,,60719,17071,2
2,,,H,1,1H,,,11198.208,,,,,,,,60719,17071,2
3,,,H,1,1H,,,11160.714,,,,,,,,60719,17071,2
1,,,C,13,13C,,,201.215,,,,,,,,60720,17071,3
2,,,H,1,1H,,,11160.714,,,,,,,,60720,17071,3
3,,,H,1,1H,,,11198.208,,,,,,,,60720,17071,3
1,,,C,13,13C,,,5499.794,,,,,,,,60721,17071,4
2,,,H,1,1H,,,8000.000,,,,,,,,60721,17071,4
3,,,H,1,1H,,,3000.000,,,,,,,,60721,17071,4
1,,,N,15,15N,,,5499.794,,,,,,,,60722,17071,5
2,,,H,1,1H,,,8000.000,,,,,,,,60722,17071,5
3,,,H,1,1H,,,3000.000,,,,,,,,60722,17071,5
1,,,N,15,15N,,,2594.707,,,,,,,,60744,17072,1
2,,,H,1,1H,,,11160.714,,,,,,,,60744,17072,1
3,,,H,1,1H,,,11160.714,,,,,,,,60744,17072,1
1,,,C,13,13C,,,14084.507,,,,,,,,60745,17072,2
2,,,H,1,1H,,,11160.714,,,,,,,,60745,17072,2
3,,,H,1,1,,,11198.208,,,,,,,,60745,17072,2
1,,,C,13,13C,,,6038.647,,,,,,,,60746,17072,3
2,,,H,1,1H,,,11160.714,,,,,,,,60746,17072,3
3,,,H,1,1H,,,11198.208,,,,,,,,60746,17072,3
1,,,C,13,13C,,,3000.000,,,,,,,,60747,17072,4
2,,,H,1,1H,,,5499.794,,,,,,,,60747,17072,4
3,,,H,1,1H,,,3266.500,,,,,,,,60747,17072,4
1,,,N,15,15N,,,3000.000,,,,,,,,60748,17072,5
2,,,H,1,1H,,,5499.794,,,,,,,,60748,17072,5
3,,,H,1,1H,,,2512.129,,,,,,,,60748,17072,5
1,,,C,13,13C,,,3000.000,,,,,,,,60749,17072,6
2,,,H,1,1H,,,5499.794,,,,,,,,60749,17072,6
3,,,H,1,1H,,,2512.129,,,,,,,,60749,17072,6
1,,,C,13,13C,,,14084.507,,,,,,,,60881,17079,1
2,,,H,1,1H,,,11160.714,,,,,,,,60881,17079,1
3,,,H,1,1H,,,11198.208,,,,,,,,60881,17079,1
1,,,N,15,15N,,,2594.707,,,,,,,,60882,17079,2
2,,,H,1,1H,,,11160.714,,,,,,,,60882,17079,2
3,,,H,1,1H,,,11160.714,,,,,,,,60882,17079,2
1,,,C,13,13C,,,6038.647,,,,,,,,60883,17079,3
2,,,H,1,1H,,,11160.714,,,,,,,,60883,17079,3
3,,,H,1,1H,,,11198.208,,,,,,,,60883,17079,3
1,,,C,13,13C,,,3000.000,,,,,,,,60884,17079,4
2,,,H,1,1H,,,5499.794,,,,,,,,60884,17079,4
3,,,H,1,1H,,,3266.500,,,,,,,,60884,17079,4
1,,,C,13,13C,,,3000.000,,,,,,,,60885,17079,5
2,,,H,1,1H,,,5499.794,,,,,,,,60885,17079,5
3,,,H,1,1H,,,2761.144,,,,,,,,60885,17079,5
,,,,,,,,,,,,,,,,61026,17086,1
1,,,N,15,15N,,,1825.146,,,,,,,,61943,17132,1
2,,,H,1,1H,,,8404.659,,,,,,,,61943,17132,1
3,,,H,1,1H,,,8389.262,,,,,,,,61943,17132,1
1,,,C,13,13C,,,14890.541,,,,,,,,61944,17132,2
2,,,H,1,1H,,,11203.133,,,,,,,,61944,17132,2
3,,,H,1,1H,,,11160.714,,,,,,,,61944,17132,2
1,,,C,13,13C,,,6037.213,,,,,,,,61945,17132,3
2,,,H,1,1H,,,11203.133,,,,,,,,61945,17132,3
3,,,H,1,1H,,,11160.714,,,,,,,,61945,17132,3
1,,,H,1,1H,,,10000.00000000,,,,,,,,62201,17148,1
2,,,H,1,1H,,,7142.85693359,,,,,,,,62201,17148,1
1,,,H,1,1H,,,3605.76904297,,,,,,,,62202,17148,2
2,,,N,15,15N,,,1337.97204590,,,,,,,,62202,17148,2
3,,,C,13,13C,,,10266.94042970,,,,,,,,62202,17148,2
1,,,H,1,1H,,,3605.76928711,,,,,,,,62203,17148,3
2,,,N,15,15N,,,1337.97155762,,,,,,,,62203,17148,3
1,,,H,1,1H,,,3605.76904297,,,,,,,,62204,17148,4
2,,,N,15,15N,,,1337.97204590,,,,,,,,62204,17148,4
3,,,C,13,13C,,,10266.94042970,,,,,,,,62204,17148,4
1,,,H,1,1H,,,4807.69238281,,,,,,,,62205,17148,5
2,,,H,1,1H,,,9615.38476562,,,,,,,,62205,17148,5
3,,,N,15,15N,,,1784.12097168,,,,,,,,62205,17148,5
1,,,H,1,1H,,,7462.68701172,,,,,,,,62206,17148,6
2,,,C,13,13C,,,10000.00000000,,,,,,,,62206,17148,6
3,,,H,1,1H,,,8562.68700000,,,,,,,,62206,17148,6
1,,,H,1,1H,,,3605.76904297,,,,,,,,62207,17148,7
2,,,N,15,15N,,,1337.97204590,,,,,,,,62207,17148,7
3,,,H,1,1H,,,3001.19995117,,,,,,,,62207,17148,7
1,,,H,1,1H,,,3004.80761719,,,,,,,,62208,17148,8
2,,,C,13,13C,,,4678.56250000,,,,,,,,62208,17148,8
1,,,H,1,1H,,,1798.56103516,,,,,,,,62209,17148,9
2,,,C,13,13C,,,3937.00097656,,,,,,,,62209,17148,9
3,,,N,15,15N,,,1337.97204590,,,,,,,,62209,17148,9
1,,,H,1,1H,,,3571.42846680,,,,,,,,62210,17148,10
2,,,N,15,15N,,,1337.96826172,,,,,,,,62210,17148,10
3,,,C,13,13C,,,1660.30224609,,,,,,,,62210,17148,10
1,,,H,1,1H,,,3623.18847656,,,,,,,,62211,17148,11
2,,,N,15,15N,,,1337.97204590,,,,,,,,62211,17148,11
3,,,H,1,1H,,,7246.37695312,,,,,,,,62211,17148,11
1,,,H,1,1H,,,3605.76904297,,,,,,,,62212,17148,12
2,,,N,15,15N,,,1337.97204590,,,,,,,,62212,17148,12
3,,,H,1,1H,,,3001.19995117,,,,,,,,62212,17148,12
1,,,H,1,1H,,,3002.83593750,,,,,,,,62588,17166,1
2,,,H,1,1H,,,9498.93066406,,,,,,,,62588,17166,1
3,,,C,13,13C,,,6000.14990234,,,,,,,,62588,17166,1
1,,,N,15,15N,,,2513.852,,,,,,,,62623,17169,1
1,,,C,13,13C,,,14085.287916887,,,,,,,,62624,17169,2
1,,,N,15,NH,1,,2239.901,,,,,,,,62760,17175,1
2,,,H,1,H,2,,10201.248,,,,,,,,62760,17175,1
3,,,H,1,HN,1,,15243.902,,,,,,,,62760,17175,1
1,,,C,13,Caliph,1,,14108.625,,,,,,,,62761,17175,2
2,,,H,1,H,2,,10201.248,,,,,,,,62761,17175,2
3,,,H,1,HC,1,,15243.902,,,,,,,,62761,17175,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,62762,17175,3
2,,,H,1,H,2,,10201.248,,,,,,,,62762,17175,3
3,,,H,1,HC,1,,15243.902,,,,,,,,62762,17175,3
1,,,C,13,Caliph,1,,3121.342,,,,,,,,62763,17175,4
2,,,C,13,C,2,,3121.342,,,,,,,,62763,17175,4
3,,,H,1,HC,2,,4197.272,,,,,,,,62763,17175,4
4,,,H,1,HC,1,,8000,,,,,,,,62763,17175,4
1,,,N,15,N,1,,2584.5,,,,,,,,62809,17176,1
2,,,H,1,H,2,,10201,,,,,,,,62809,17176,1
3,,,H,1,HN,1,,15244,,,,,,,,62809,17176,1
1,,,C,13,C,1,,14970,,,,,,,,62810,17176,2
2,,,H,1,H,2,,10204,,,,,,,,62810,17176,2
3,,,H,1,H,1,,15244,,,,,,,,62810,17176,2
1,,,C,13,C,1,,3121.3,,,,,,,,62811,17176,3
2,,,C,13,C,1,,3121.3,,,,,,,,62811,17176,3
3,,,H,1,H,2,,4197.3,,,,,,,,62811,17176,3
4,,,H,1,H,2,,8000,,,,,,,,62811,17176,3
1,,,C,13,C,1,,6413.5,,,,,,,,62812,17176,4
2,,,H,1,H,2,,10201,,,,,,,,62812,17176,4
3,,,H,1,H,1,,15244,,,,,,,,62812,17176,4
1,,,H,1,all H,,,8802.131,,,,,,,,63110,17191,1
2,,,N,15,amide N,,,2270.580,,,,,,,,63110,17191,1
3,,,H,1,HN,,,11160.714,,,,,,,,63110,17191,1
1,,,H,1,all H,,,8802.131,,,,,,,,63111,17191,2
2,,,C,13,aliphatic C,,,4829.178,,,,,,,,63111,17191,2
3,,,H,1,aliphatic H,,,11160.714,,,,,,,,63111,17191,2
1,,,H,1,all H,,,8802.131,,,,,,,,63112,17191,3
2,,,C,13,aromatic C,,,6036.993,,,,,,,,63112,17191,3
3,,,H,1,aromatic H,,,11160.714,,,,,,,,63112,17191,3
1,,,N,15,15N,,,2513.852,,,,,,,,63150,17192,1
1,,,C,13,13C,,,14085.287916887,,,,,,,,63151,17192,2
1,,,C,13,13C,,,14085.287916887,,,,,,,,63152,17192,3
1,,,C,13,13C,,,6036.99260976,,,,,,,,63153,17192,4
1,,,H,1,amide,,,10822.5,,,,,,,,63415,17207,1
2,,,H,1,all,,,10822.5,,,,,,,,63415,17207,1
3,,,N,15,amide,,,2280.8,,,,,,,,63415,17207,1
1,,,H,1,aliphatic,,,10822.5,,,,,,,,63416,17207,2
2,,,H,1,all,,,10822.5,,,,,,,,63416,17207,2
3,,,C,13,aliphatic,,,9734.0,,,,,,,,63416,17207,2
1,,,H,1,aromatic,,,5411.2,,,,,,,,63417,17207,3
2,,,H,1,all,,,10822.5,,,,,,,,63417,17207,3
3,,,C,13,aromatic,,,9734.0,,,,,,,,63417,17207,3
2,,,H,1,full,,,9615,,,,,,,,63832,17228,1
2,,,H,1,full,,,9615,,,,,,,,63851,17229,1
2,,,H,1,H,,,6009.615,,,,,,,,64401,17258,1
3,,,C,13,C,,,9058.622,,,,,,,,64401,17258,1
3,,,N,15,N,,,9058.622,,,,,,,,64401,17258,1
2,,,H,1,H,,,6009.615,,,,,,,,64402,17258,2
3,,,C,13,C,,,9058.622,,,,,,,,64402,17258,2
3,,,N,15,N,,,9058.622,,,,,,,,64402,17258,2
2,,,H,1,H,,,6009.615,,,,,,,,64403,17258,3
3,,,C,13,C,,,9058.622,,,,,,,,64403,17258,3
3,,,N,15,N,,,9058.622,,,,,,,,64403,17258,3
1,,,H,1,all,,,12,,,,,,,,64872,17280,1
2,,,H,1,all,,,12,,,,,,,,64872,17280,1
3,,,C,13,aliphatic,,,44,,,,,,,,64872,17280,1
1,,,H,1,all,,,12,,,,,,,,64873,17280,2
2,,,H,1,all,,,12,,,,,,,,64873,17280,2
3,,,C,13,aliphatic,,,44,,,,,,,,64873,17280,2
1,,,H,1,all,,,12,,,,,,,,64874,17280,3
2,,,H,1,all,,,12,,,,,,,,64874,17280,3
3,,,N,15,amide,,,32,,,,,,,,64874,17280,3
1,,,N,15,15N,,,2513.852093,,,,,,,,65336,17304,1
1,,,C,13,13C,,,14085.287916887,,,,,,,,65337,17304,2
1,,,H,1,amide,,,5482.5,,,,,,,,65708,17323,1
2,,,H,1,all,,,10964.9,,,,,,,,65708,17323,1
3,,,N,15,amide,,,2736.7,,,,,,,,65708,17323,1
1,,,H,1,aliphatic,,,10964.9,,,,,,,,65709,17323,2
2,,,H,1,all,,,10964.9,,,,,,,,65709,17323,2
3,,,C,13,aliphatic,,,8646.3,,,,,,,,65709,17323,2
1,,,H,1,aromatic,,,5482.5,,,,,,,,65710,17323,3
2,,,H,1,all,,,10964.9,,,,,,,,65710,17323,3
3,,,C,13,aromatic,,,8646.3,,,,,,,,65710,17323,3
1,,,N,15,15N,,,2270.664,,,,,,,,66058,17345,1
2,,,H,1,1H,,,12004.802,,,,,,,,66058,17345,1
3,,,H,1,1H,,,11160.714,,,,,,,,66058,17345,1
1,,,C,13,13C,,,14890.541,,,,,,,,66059,17345,2
2,,,H,1,1H,,,11203.133,,,,,,,,66059,17345,2
3,,,H,1,1H,,,11160.714,,,,,,,,66059,17345,2
1,,,C,13,13C,,,6037.213,,,,,,,,66060,17345,3
2,,,H,1,1H,,,11203.133,,,,,,,,66060,17345,3
3,,,H,1,1H,,,11160.714,,,,,,,,66060,17345,3
1,,,N,15,amide,,,27,,,,,,,,66289,17359,1
2,,,H,1,amide,,,5,,,,,,,,66289,17359,1
3,,,H,1,all,,,10,,,,,,,,66289,17359,1
1,,,C,13,ali,,,44,,,,,,,,66290,17359,2
2,,,H,1,ali,,,10,,,,,,,,66290,17359,2
3,,,H,1,all,,,10,,,,,,,,66290,17359,2
1,,,C,13,aro,,,44,,,,,,,,66291,17359,3
2,,,H,1,aro,,,5,,,,,,,,66291,17359,3
3,,,H,1,all,,,10,,,,,,,,66291,17359,3
1,,,N,15,HN,1,,2666.667,,,,,,,,66538,17370,1
2,,,H,1,H,2,,9914.567,,,,,,,,66538,17370,1
3,,,H,1,HN,1,,13020.833,,,,,,,,66538,17370,1
1,,,C,13,Caliph,1,,12808.197,,,,,,,,66539,17370,2
2,,,H,1,H,2,,9295.840,,,,,,,,66539,17370,2
3,,,H,1,HC,1,,12001.200,,,,,,,,66539,17370,2
1,,,C,13,Carom,1,,5650.516,,,,,,,,66540,17370,3
2,,,H,1,H,2,,9295.840,,,,,,,,66540,17370,3
3,,,H,1,HC,1,,12019.200,,,,,,,,66540,17370,3
1,,,C,13,Caliph,1,,3124.146,,,,,,,,66541,17370,4
2,,,C,13,C,2,,3124.146,,,,,,,,66541,17370,4
3,,,H,1,HC,2,,4201.239,,,,,,,,66541,17370,4
4,,,H,1,HC,1,,8000.000,,,,,,,,66541,17370,4
1,,,N,15,N,,,2757.238,,,,,,,,66563,17371,1
2,,,H,1,H,,,12004.802,,,,,,,,66563,17371,1
3,,,H,1,HN,,,4005.432,,,,,,,,66563,17371,1
1,,,C,13,C_aliphatic,,,14488.108,,,,,,,,66564,17371,2
2,,,H,1,H,,,11203.133,,,,,,,,66564,17371,2
3,,,H,1,HC,,,4490.443,,,,,,,,66564,17371,2
1,,,N,15,HN,1,,2326.051,,,,,,,,67715,17429,1
2,,,H,1,H,2,,10201.248,,,,,,,,67715,17429,1
3,,,H,1,HN,1,,12755.102,,,,,,,,67715,17429,1
1,,,C,13,Caliph,1,,14104.372,,,,,,,,67716,17429,2
2,,,H,1,H,2,,10204.082,,,,,,,,67716,17429,2
3,,,H,1,HC,1,,15243.902,,,,,,,,67716,17429,2
1,,,C,13,Carom,1,,6414.368,,,,,,,,67717,17429,3
2,,,H,1,H,2,,10204.082,,,,,,,,67717,17429,3
3,,,H,1,HC,1,,15243.902,,,,,,,,67717,17429,3
1,,,C,13,Caliph,1,,3114.173,,,,,,,,67718,17429,4
2,,,C,13,C,2,,3114.173,,,,,,,,67718,17429,4
3,,,H,1,HC,2,,4188.043,,,,,,,,67718,17429,4
4,,,H,1,HC,1,,8000.000,,,,,,,,67718,17429,4
1,,,H,1,HN,,,4010.882,,,,,,,,70847,17594,1
2,,,N,15,N,,,2351.763,,,,,,,,70847,17594,1
3,,,H,1,H,,,12004.801,,,,,,,,70847,17594,1
1,,,H,1,HC,,,4403.25,,,,,,,,70848,17594,2
2,,,C,13,C_aliph,,,14890.541,,,,,,,,70848,17594,2
3,,,H,1,H,,,11203.133,,,,,,,,70848,17594,2
1,,,H,1,HC,,,2964.565,,,,,,,,70849,17594,3
2,,,C,13,C_aro,,,6037.213,,,,,,,,70849,17594,3
3,,,H,1,H,,,11203.133,,,,,,,,70849,17594,3
1,,,N,15,HN,1,,2326.0,,,,,,,,71207,17611,1
2,,,H,1,H,2,,10201.2,,,,,,,,71207,17611,1
3,,,H,1,HN,1,,13586.956,,,,,,,,71207,17611,1
1,,,C,13,Caliph,1,,13681.1,,,,,,,,71208,17611,2
2,,,H,1,H,2,,9861.2,,,,,,,,71208,17611,2
3,,,H,1,HC,1,,12755.102,,,,,,,,71208,17611,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,71209,17611,3
2,,,H,1,H,2,,9946.2,,,,,,,,71209,17611,3
3,,,H,1,HC,1,,12755.102,,,,,,,,71209,17611,3
1,,,C,13,Caliph,1,,3121.3,,,,,,,,71210,17611,4
2,,,C,13,C,2,,3121.3,,,,,,,,71210,17611,4
3,,,H,1,HC,2,,4197.272,,,,,,,,71210,17611,4
4,,,H,1,HC,1,,8000.000,,,,,,,,71210,17611,4
1,,,C,13,ali,,,38.3,,,,,,,,72600,17688,1
2,,,H,1,ali,,,15,,,,,,,,72600,17688,1
3,,,H,1,all,,,15,,,,,,,,72600,17688,1
1,,,C,13,aro,,,38.3,,,,,,,,72601,17688,2
2,,,H,1,aro,,,7.5,,,,,,,,72601,17688,2
3,,,H,1,all,,,15,,,,,,,,72601,17688,2
1,,,N,15,amide,,,33.4,,,,,,,,72602,17688,3
2,,,H,1,amide,,,7.5,,,,,,,,72602,17688,3
3,,,H,1,all,,,15,,,,,,,,72602,17688,3
1,,,H,1,1H,,,,,,,,,,,72771,17698,1
2,,,N,15,15N,,,,,,,,,,,72771,17698,1
1,,,H,1,1H,,,5870.70117188,,,,,,,,72843,17701,1
2,,,N,15,15N,,,4323.75488281,,,,,,,,72843,17701,1
1,,,H,1,1H,,,14367.8160920,,,,,,,,72844,17701,2
2,,,C,13,13C,,,18115.9420290,,,,,,,,72844,17701,2
3,,,H,1,1H,,,10799.1360691,,,,,,,,72844,17701,2
1,,,H,1,1H,,,14367.8160920,,,,,,,,72845,17701,3
2,,,C,13,13C,,,18115.9420290,,,,,,,,72845,17701,3
3,,,H,1,1H,,,10799.1360691,,,,,,,,72845,17701,3
1,,,H,1,1H,,,3007.81250000,,,,,,,,72846,17701,4
2,,,C,13,13C,,,10253.86621090,,,,,,,,72846,17701,4
3,,,N,15,15N,,,2066.22192383,,,,,,,,72846,17701,4
1,,,H,1,1H,,,3300.78125000,,,,,,,,72847,17701,5
2,,,C,13,13C,,,3770.08691406,,,,,,,,72847,17701,5
3,,,N,15,15N,,,2066.22192383,,,,,,,,72847,17701,5
1,,,H,1,1H,,,5366.69433594,,,,,,,,72848,17701,6
2,,,C,13,13C,,,14081.15527340,,,,,,,,72848,17701,6
1,,,H,1,1H,,,2805.64819336,,,,,,,,72849,17701,7
2,,,C,13,13C,,,4000.00000000,,,,,,,,72849,17701,7
3,,,C,13,13C,,,4000.00000000,,,,,,,,72849,17701,7
1,,,H,1,1H,,,2400.16625977,,,,,,,,72850,17701,8
2,,,C,13,13C,,,4523.70019531,,,,,,,,72850,17701,8
1,,,H,1,1H,,,2103.13891602,,,,,,,,72851,17701,9
2,,,N,15,15N,,,6077.61816406,,,,,,,,72851,17701,9
1,,,H,1,1H,,,5957.28564453,,,,,,,,72852,17701,10
2,,,H,1,1H,,,9000.00000000,,,,,,,,72852,17701,10
3,,,N,15,15N,,,2756.34008789,,,,,,,,72852,17701,10
1,,,H,1,1H,,,3607.61352539,,,,,,,,72853,17701,11
2,,,C,13,13C,,,7042.25390625,,,,,,,,72853,17701,11
3,,,H,1,1H,,,9199.63183594,,,,,,,,72853,17701,11
1,,,H,1,HN,,,2888.271,,,,,,,,73509,17734,1
2,,,N,15,N,,,2270.664,,,,,,,,73509,17734,1
3,,,H,1,H,,,12004.802,,,,,,,,73509,17734,1
1,,,H,1,HC,,,5046.299,,,,,,,,73510,17734,2
2,,,C,13,C_aliph,,,14890.541,,,,,,,,73510,17734,2
3,,,H,1,H,,,11203.133,,,,,,,,73510,17734,2
1,,,H,1,HC,,,2005.441,,,,,,,,73511,17734,3
2,,,C,13,C_aro,,,6037.213,,,,,,,,73511,17734,3
3,,,H,1,H,,,11203.133,,,,,,,,73511,17734,3
1,,,N,15,15N,,,1703.470,,,,,,,,73537,17735,1
2,,,H,1,1H,,,8404.659,,,,,,,,73537,17735,1
3,,,H,1,1H,,,8389.262,,,,,,,,73537,17735,1
1,,,C,13,13C,,,14488.094,,,,,,,,73538,17735,2
2,,,H,1,1H,,,12003.356,,,,,,,,73538,17735,2
3,,,H,1,1H,,,11160.714,,,,,,,,73538,17735,2
1,,,C,13,13C,,,5634.738,,,,,,,,73539,17735,3
2,,,H,1,1H,,,11203.133,,,,,,,,73539,17735,3
3,,,H,1,1H,,,11160.714,,,,,,,,73539,17735,3
1,,,N,15,HN,1,,2412.201,,,,,,,,73588,17736,1
2,,,H,1,H,2,,10626.300,,,,,,,,73588,17736,1
3,,,H,1,HN,1,,15243.902,,,,,,,,73588,17736,1
1,,,C,13,Caliph,1,,13681.062,,,,,,,,73589,17736,2
2,,,H,1,H,2,,10626.300,,,,,,,,73589,17736,2
3,,,H,1,HC,1,,12755.102,,,,,,,,73589,17736,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,73590,17736,3
2,,,H,1,H,2,,10626.300,,,,,,,,73590,17736,3
3,,,H,1,HC,1,,12755.102,,,,,,,,73590,17736,3
1,,,C,13,Caliph,1,,3124.146,,,,,,,,73591,17736,4
2,,,C,13,C,2,,3124.146,,,,,,,,73591,17736,4
3,,,H,1,HC,2,,4197.272,,,,,,,,73591,17736,4
4,,,H,1,HC,1,,8000.000,,,,,,,,73591,17736,4
1,,,N,15,15N,,,2108.47,,,,,,,,73617,17737,1
2,,,H,1,1H,,,12004.802,,,,,,,,73617,17737,1
3,,,H,1,1H,,,11160.714,,,,,,,,73617,17737,1
1,,,C,13,13C,,,13280.740,,,,,,,,73618,17737,2
2,,,H,1,1H,,,11203.133,,,,,,,,73618,17737,2
3,,,H,1,1H,,,11160.714,,,,,,,,73618,17737,2
1,,,C,13,13C,,,7042.422,,,,,,,,73619,17737,3
2,,,H,1,1H,,,11203.133,,,,,,,,73619,17737,3
3,,,H,1,1H,,,11160.714,,,,,,,,73619,17737,3
1,,,N,15,15N,,,2027.376,,,,,,,,73667,17739,1
2,,,H,1,1H,,,12004.802,,,,,,,,73667,17739,1
3,,,H,1,1H,,,11160.714,,,,,,,,73667,17739,1
1,,,C,13,13C,,,12878.306,,,,,,,,73668,17739,2
2,,,H,1,1H,,,11203.136,,,,,,,,73668,17739,2
3,,,H,1,1H,,,11160.714,,,,,,,,73668,17739,2
1,,,C,13,13C,,,6037.213,,,,,,,,73669,17739,3
2,,,H,1,1H,,,11203.136,,,,,,,,73669,17739,3
3,,,H,1,1H,,,11160.714,,,,,,,,73669,17739,3
1,,,H,1,HN,,,3607.614,,,,,,,,73896,17750,1
2,,,N,15,N,,,2270.669,,,,,,,,73896,17750,1
3,,,H,1,H,,,12004.801,,,,,,,,73896,17750,1
1,,,H,1,HC,,,5607.605,,,,,,,,73897,17750,2
2,,,C,13,C_aliph,,,14890.541,,,,,,,,73897,17750,2
3,,,H,1,H,,,11203.133,,,,,,,,73897,17750,2
1,,,H,1,HC,,,2087.184,,,,,,,,73898,17750,3
2,,,C,13,C_aro,,,6037.213,,,,,,,,73898,17750,3
3,,,H,1,H,,,11203.133,,,,,,,,73898,17750,3
1,,,H,1,amide,,,3685.3,,,,,,,,73971,17753,1
2,,,H,1,all,,,7370.5,,,,,,,,73971,17753,1
3,,,N,15,amide,,,1940,,,,,,,,73971,17753,1
1,,,H,1,aliphatic,,,3685.3,,,,,,,,73972,17753,2
2,,,H,1,all,,,7370.5,,,,,,,,73972,17753,2
3,,,C,13,aliphatic,,,7099.8,,,,,,,,73972,17753,2
1,,,H,1,aromatic,,,3685.3,,,,,,,,73973,17753,3
2,,,H,1,all,,,7370.5,,,,,,,,73973,17753,3
3,,,C,13,aromatic,,,7099.8,,,,,,,,73973,17753,3
1,,,N,15,HN,1,,2498.1,,,,,,,,74001,17754,1
2,,,H,1,H,2,,10204.082,,,,,,,,74001,17754,1
3,,,H,1,HN,1,,15243.902,,,,,,,,74001,17754,1
1,,,C,13,Caliph,1,,13888.889,,,,,,,,74002,17754,2
2,,,H,1,H,2,,10204.248,,,,,,,,74002,17754,2
3,,,H,1,HC,1,,12755.102,,,,,,,,74002,17754,2
1,,,C,13,Carom,1,,6414.368,,,,,,,,74003,17754,3
2,,,H,1,H,2,,9354.537,,,,,,,,74003,17754,3
3,,,H,1,HC,1,,15243.902,,,,,,,,74003,17754,3
1,,,C,13,Caliph,1,,3121.3,,,,,,,,74004,17754,4
2,,,C,13,C,2,,3121.3,,,,,,,,74004,17754,4
3,,,H,1,HC,2,,4197.272,,,,,,,,74004,17754,4
4,,,H,1,HC,1,,8000.000,,,,,,,,74004,17754,4
1,,,H,1,1H,,,5208.33349609,,,,,,,,74356,17773,1
2,,,N,15,15N,,,2427.18408203,,,,,,,,74356,17773,1
1,,,H,1,1H,,,5208.33349609,,,,,,,,74357,17773,2
2,,,N,15,15N,,,2427.18408203,,,,,,,,74357,17773,2
3,,,C,13,13C,,,13333.33300780,,,,,,,,74357,17773,2
1,,,H,1,1H,,,5208.33349609,,,,,,,,74358,17773,3
2,,,N,15,15N,,,2427.18408203,,,,,,,,74358,17773,3
3,,,C,13,13C,,,13333.33300780,,,,,,,,74358,17773,3
1,,,H,1,1H,,,5208.33349609,,,,,,,,74359,17773,4
2,,,N,15,15N,,,2427.18408203,,,,,,,,74359,17773,4
3,,,C,13,13C,,,5434.78320312,,,,,,,,74359,17773,4
1,,,H,1,1H,,,5208.33349609,,,,,,,,74360,17773,5
2,,,N,15,15N,,,2427.18408203,,,,,,,,74360,17773,5
3,,,C,13,13C,,,5434.78320312,,,,,,,,74360,17773,5
1,,,H,1,1H,,,5208.33349609,,,,,,,,74361,17773,6
2,,,N,15,15N,,,2427.18408203,,,,,,,,74361,17773,6
3,,,N,15,15N,,,2427.18408203,,,,,,,,74361,17773,6
1,,,H,1,1H,,,5208.33349609,,,,,,,,74362,17773,7
2,,,N,15,15N,,,2427.18408203,,,,,,,,74362,17773,7
3,,,H,1,1H,,,10416.66699220,,,,,,,,74362,17773,7
1,,,H,1,1H,,,5208.33349609,,,,,,,,74363,17773,8
2,,,N,15,15N,,,2427.18408203,,,,,,,,74363,17773,8
3,,,C,13,13C,,,2415.45898438,,,,,,,,74363,17773,8
1,,,H,1,1H,,,5208.33349609,,,,,,,,74364,17773,9
2,,,N,15,15N,,,2427.18408203,,,,,,,,74364,17773,9
3,,,C,13,13C,,,2415.45898438,,,,,,,,74364,17773,9
1,,,N,15,HN,1,,2377.556,,,,,,,,74985,17809,1
2,,,H,1,H,2,,10626.993,,,,,,,,74985,17809,1
3,,,H,1,HN,1,,15243.902,,,,,,,,74985,17809,1
1,,,C,13,Caliph,1,,13681.1,,,,,,,,74986,17809,2
2,,,H,1,H,2,,10626.3,,,,,,,,74986,17809,2
3,,,H,1,HC,1,,12755.102,,,,,,,,74986,17809,2
1,,,C,13,Carom,1,,6414.368,,,,,,,,74987,17809,3
2,,,H,1,H,2,,10626.993,,,,,,,,74987,17809,3
3,,,H,1,HC,1,,12755.102,,,,,,,,74987,17809,3
1,,,C,13,Caliph,1,,3121.3,,,,,,,,74988,17809,4
2,,,C,13,C,2,,3121.3,,,,,,,,74988,17809,4
3,,,H,1,HC,2,,4197.272,,,,,,,,74988,17809,4
4,,,H,1,HC,1,,8000.000,,,,,,,,74988,17809,4
1,,,H,1,1H,,,5630.63037109,,,,,,,,76770,17899,1
2,,,N,15,15N,,,2129.01904297,,,,,,,,76770,17899,1
1,,,H,1,1H,,,4901.96093750,,,,,,,,76771,17899,2
2,,,C,13,13C,,,1673.07995605,,,,,,,,76771,17899,2
3,,,N,15,15N,,,1632.12304688,,,,,,,,76771,17899,2
1,,,H,1,1H,,,4901.96093750,,,,,,,,76772,17899,3
2,,,C,13,13C,,,10564.79003910,,,,,,,,76772,17899,3
3,,,N,15,15N,,,1632.12304688,,,,,,,,76772,17899,3
1,,,C,13,13C,,,4225.96484375,,,,,,,,76773,17899,4
2,,,H,1,1H,,,5630.63037109,,,,,,,,76773,17899,4
3,,,N,15,15N,,,1632.12304688,,,,,,,,76773,17899,4
1,,,H,1,1H,,,4901.96093750,,,,,,,,76774,17899,5
2,,,C,13,13C,,,1673.07995605,,,,,,,,76774,17899,5
3,,,N,15,15N,,,1632.12304688,,,,,,,,76774,17899,5
1,,,H,1,1H,,,5630.63037109,,,,,,,,76775,17899,6
2,,,C,13,13C,,,4225.96484375,,,,,,,,76775,17899,6
3,,,N,15,15N,,,1632.12304688,,,,,,,,76775,17899,6
1,,,H,1,1H,,,4901.96093750,,,,,,,,76776,17899,7
2,,,H,1,1H,,,6162.05322266,,,,,,,,76776,17899,7
3,,,N,15,15N,,,1632.12304688,,,,,,,,76776,17899,7
1,,,H,1,1H,,,4901.96093750,,,,,,,,76777,17899,8
2,,,H,1,1H,,,6161.42919922,,,,,,,,76777,17899,8
3,,,N,15,15N,,,1632.12304688,,,,,,,,76777,17899,8
1,,,C,13,13C,,,11441.64843750,,,,,,,,76778,17899,9
2,,,H,1,1H,,,4901.96093750,,,,,,,,76778,17899,9
3,,,N,15,15N,,,1632.11999512,,,,,,,,76778,17899,9
1,,,H,1,1H,,,9803.92187500,,,,,,,,76779,17899,10
2,,,H,1,1H,,,6162.05322266,,,,,,,,76779,17899,10
3,,,C,13,13C,,,6250.92285156,,,,,,,,76779,17899,10
1,,,H,1,H,,,7500,,,,,,,,77754,17952,1
2,,,H,1,HN,,,7500,,,,,,,,77754,17952,1
3,,,N,15,N,,,2000,,,,,,,,77754,17952,1
1,,,H,1,H,,,7500,,,,,,,,77755,17952,2
2,,,H,1,HC,,,7500,,,,,,,,77755,17952,2
3,,,C,13,C,,,9700,,,,,,,,77755,17952,2
1,,,H,1,all H,,,9602.325,,,,,,,,77977,17965,1
2,,,N,15,amide N,,,2189.488,,,,,,,,77977,17965,1
3,,,H,1,HN,,,11160.714,,,,,,,,77977,17965,1
1,,,H,1,all H,,,9602.325,,,,,,,,77978,17965,2
2,,,C,13,aliphatic C,,,4829.178,,,,,,,,77978,17965,2
3,,,H,1,aliphatic H,,,11160.714,,,,,,,,77978,17965,2
1,,,H,1,all H,,,9602.325,,,,,,,,77979,17965,3
2,,,C,13,aromatic C,,,6036.992,,,,,,,,77979,17965,3
3,,,H,1,aromatic H,,,11160.714,,,,,,,,77979,17965,3
1,,,N,15,HN,1,,2498.350,,,,,,,,78153,17971,1
2,,,H,1,H,2,,9351.144,,,,,,,,78153,17971,1
3,,,H,1,NH,1,,15243.902,,,,,,,,78153,17971,1
1,,,C,13,Caliph,1,,14108.625,,,,,,,,78154,17971,2
2,,,H,1,H,2,,10201.248,,,,,,,,78154,17971,2
3,,,H,1,HC,1,,15243.902,,,,,,,,78154,17971,2
1,,,C,13,Carom,1,,6413.526,,,,,,,,78155,17971,3
2,,,H,1,H,2,,10201.248,,,,,,,,78155,17971,3
3,,,H,1,HC,1,,12755.102,,,,,,,,78155,17971,3
1,,,C,13,Caliph,1,,3124.146,,,,,,,,78156,17971,4
2,,,C,13,C,2,,3124.146,,,,,,,,78156,17971,4
3,,,H,1,HC,2,,4197.272,,,,,,,,78156,17971,4
4,,,H,1,HC,1,,8000.000,,,,,,,,78156,17971,4
1,,,N,15,HN,1,,2498.350,,,,,,,,78157,17971,5
2,,,H,1,H,2,,9351.145,,,,,,,,78157,17971,5
3,,,H,1,NH,1,,11904.762,,,,,,,,78157,17971,5
1,,,H,1,HN,,,2410.984,,,,,,,,78601,17995,1
2,,,N,15,N,,,1337.835,,,,,,,,78601,17995,1
3,,,H,1,H,,,6961.364,,,,,,,,78601,17995,1
1,,,H,1,HC,,,3909.292,,,,,,,,78602,17995,2
2,,,C,13,C_aliph,,,3742.515,,,,,,,,78602,17995,2
3,,,H,1,H,,,6961.364,,,,,,,,78602,17995,2
1,,,H,1,HC,,,1810.139,,,,,,,,78603,17995,3
2,,,C,13,C_aro,,,3772.873,,,,,,,,78603,17995,3
3,,,H,1,H,,,6961.364,,,,,,,,78603,17995,3
1,,,H,1,1H,,,14367.8160920,,,,,,,,79461,18037,1
2,,,C,13,13C,,,18115.9420290,,,,,,,,79461,18037,1
3,,,H,1,1H,,,10799.1360691,,,,,,,,79461,18037,1
1,,,H,1,1H,,,5366.69433594,,,,,,,,79462,18037,2
2,,,C,13,13C,,,14081.15527340,,,,,,,,79462,18037,2
1,,,H,1,1H,,,2805.64819336,,,,,,,,79463,18037,3
2,,,C,13,13C,,,4000.00000000,,,,,,,,79463,18037,3
3,,,C,13,13C,,,4000.00000000,,,,,,,,79463,18037,3
1,,,H,1,1H,,,3300.78125000,,,,,,,,79464,18037,4
2,,,C,13,13C,,,3770.08691406,,,,,,,,79464,18037,4
3,,,N,15,15N,,,2066.22192383,,,,,,,,79464,18037,4
1,,,H,1,1H,,,3007.81250000,,,,,,,,79465,18037,5
2,,,C,13,13C,,,10253.86621090,,,,,,,,79465,18037,5
3,,,N,15,15N,,,2066.22192383,,,,,,,,79465,18037,5
1,,,H,1,1H,,,7183.90804598,,,,,,,,79466,18037,6
2,,,N,15,15N,,,3649.63503650,,,,,,,,79466,18037,6
1,,,H,1,1H,,,2400.16625977,,,,,,,,79467,18037,7
2,,,C,13,13C,,,4523.70019531,,,,,,,,79467,18037,7
1,,,H,1,1H,,,2110.49267578,,,,,,,,79468,18037,8
2,,,N,15,15N,,,6077.61816406,,,,,,,,79468,18037,8
1,,,H,1,1H,,,3501.69653320,,,,,,,,79469,18037,9
2,,,C,13,13C,,,6036.54003906,,,,,,,,79469,18037,9
3,,,H,1,1H,,,9201.53906250,,,,,,,,79469,18037,9
1,,,H,1,H,,,12004.802,,,,,,,,79714,18051,1
2,,,N,15,N,,,2432.855,,,,,,,,79714,18051,1
3,,,H,1,HN,,,3602.164,,,,,,,,79714,18051,1
1,,,H,1,H,,,11203.133,,,,,,,,79715,18051,2
2,,,C,13,C,,,14890.541,,,,,,,,79715,18051,2
3,,,H,1,HC,,,4408.700,,,,,,,,79715,18051,2
1,,,H,1,H,,,11203.133,,,,,,,,79716,18051,3
2,,,C,13,C,,,6037.213,,,,,,,,79716,18051,3
3,,,H,1,HC,,,2408.709,,,,,,,,79716,18051,3
1,,,N,15,N,,,2995.045,,,,,,,,79756,18053,1
2,,,H,1,H,,,12004.802,,,,,,,,79756,18053,1
3,,,H,1,HN,,,3841.945,,,,,,,,79756,18053,1
1,,,C,13,C_aliph,,,14890.541,,,,,,,,79757,18053,2
2,,,H,1,H,,,11203.133,,,,,,,,79757,18053,2
3,,,H,1,HC,,,2607.605,,,,,,,,79757,18053,2
1,,,C,13,C_aro,,,5031.011,,,,,,,,79758,18053,3
2,,,H,1,H,,,9282.596,,,,,,,,79758,18053,3
3,,,H,1,HC,,,2410.889,,,,,,,,79758,18053,3
1,,,H,1,amide,,,4806,,,,,,,,80570,18098,1
2,,,H,1,all,,,9613,,,,,,,,80570,18098,1
3,,,N,15,amide,,,2183,,,,,,,,80570,18098,1
1,,,H,1,aliphatic,,,9613,,,,,,,,80571,18098,2
2,,,H,1,all,,,9613,,,,,,,,80571,18098,2
3,,,C,13,aliphatic,,,8154,,,,,,,,80571,18098,2
1,,,H,1,aromatic,,,4806,,,,,,,,80572,18098,3
2,,,H,1,all,,,9613,,,,,,,,80572,18098,3
3,,,C,13,aromatic,,,8154,,,,,,,,80572,18098,3
1,,,N,15,15N,,,2595.040,,,,,,,,82665,18214,1
2,,,H,1,1H,,,12004.802,,,,,,,,82665,18214,1
3,,,H,1,1H,,,11160.714,,,,,,,,82665,18214,1
1,,,C,13,13C,,,14085.647,,,,,,,,82666,18214,2
2,,,H,1,1H,,,11203.133,,,,,,,,82666,18214,2
3,,,H,1,1H,,,11160.714,,,,,,,,82666,18214,2
1,,,C,13,13C,,,5031.013,,,,,,,,82667,18214,3
2,,,H,1,1H,,,9282.596,,,,,,,,82667,18214,3
3,,,H,1,1H,,,10416.667,,,,,,,,82667,18214,3
1,,,H,1,1H,,,4901.96093750,,,,,,,,82917,18224,1
2,,,C,13,13C,,,1761.18395996,,,,,,,,82917,18224,1
3,,,N,15,15N,,,1490.19995117,,,,,,,,82917,18224,1
1,,,H,1,1H,,,5630.63037109,,,,,,,,82918,18224,2
2,,,C,13,13C,,,2993.11596680,,,,,,,,82918,18224,2
3,,,N,15,15N,,,1490.19995117,,,,,,,,82918,18224,2
1,,,H,1,1H,,,4901.96093750,,,,,,,,82919,18224,3
2,,,C,13,13C,,,1761.18395996,,,,,,,,82919,18224,3
3,,,N,15,15N,,,1490.19995117,,,,,,,,82919,18224,3
1,,,H,1,1H,,,4901.96093750,,,,,,,,82920,18224,4
2,,,C,13,13C,,,2993.11596680,,,,,,,,82920,18224,4
3,,,N,15,15N,,,1490.19995117,,,,,,,,82920,18224,4
1,,,H,1,1H,,,4901.96093750,,,,,,,,82921,18224,5
2,,,C,13,13C,,,9950.24902344,,,,,,,,82921,18224,5
3,,,N,15,15N,,,1490.19995117,,,,,,,,82921,18224,5
1,,,H,1,1H,,,4901.96093750,,,,,,,,82922,18224,6
2,,,C,13,13C,,,9950.24902344,,,,,,,,82922,18224,6
3,,,N,15,15N,,,1490.19995117,,,,,,,,82922,18224,6
1,,,C,13,13C,,,14084.5068359,,,,,,,,82923,18224,7
2,,,H,1,1H,,,8417.5078125,,,,,,,,82923,18224,7
1,,,H,1,1H,,,5630.63037109,,,,,,,,82924,18224,8
2,,,N,15,15N,,,1419.24499512,,,,,,,,82924,18224,8
1,,,H,1,1H,,,4901.96093750,,,,,,,,82925,18224,9
2,,,N,15,15N,,,1490.09094238,,,,,,,,82925,18224,9
3,,,H,1,1H,,,6020.47021484,,,,,,,,82925,18224,9
1,,,H,1,1H,,,4901.96093750,,,,,,,,82926,18224,10
2,,,N,15,15N,,,1490.09094238,,,,,,,,82926,18224,10
3,,,H,1,1H,,,6020.47021484,,,,,,,,82926,18224,10
1,,,H,1,1H,,,9803.92187500,,,,,,,,82927,18224,11
2,,,C,13,13C,,,11098.77929690,,,,,,,,82927,18224,11
3,,,H,1,1H,,,6020.47021484,,,,,,,,82927,18224,11
1,,,H,1,1H,,,9803.92187500,,,,,,,,82928,18224,12
2,,,H,1,1H,,,6020.47021484,,,,,,,,82928,18224,12
3,,,C,13,13C,,,10121.45703120,,,,,,,,82928,18224,12
1,,,H,1,1H,,,8000.0000000,,,,,,,,82949,18225,1
2,,,C,13,13C,,,10052.6318359,,,,,,,,82949,18225,1
1,,,H,1,1H,,,4000.00000000,,,,,,,,82950,18225,2
2,,,N,15,15N,,,1417.80004883,,,,,,,,82950,18225,2
1,,,H,1,1H,,,4000.00000000,,,,,,,,82951,18225,3
2,,,C,13,13C,,,3769.56201172,,,,,,,,82951,18225,3
3,,,N,15,15N,,,1417.78601074,,,,,,,,82951,18225,3
1,,,H,1,1H,,,4000.00000000,,,,,,,,82952,18225,4
2,,,C,13,13C,,,8796.15039062,,,,,,,,82952,18225,4
3,,,N,15,15N,,,1164.61901855,,,,,,,,82952,18225,4
1,,,H,1,1H,,,4000.00000000,,,,,,,,82953,18225,5
2,,,C,13,13C,,,1256.75500488,,,,,,,,82953,18225,5
3,,,N,15,15N,,,1417.78601074,,,,,,,,82953,18225,5
1,,,H,1,1H,,,4000.00000000,,,,,,,,82954,18225,6
2,,,C,13,13C,,,3769.56201172,,,,,,,,82954,18225,6
3,,,N,15,15N,,,1164.61901855,,,,,,,,82954,18225,6
1,,,H,1,1H,,,4000.00000000,,,,,,,,82955,18225,7
2,,,H,1,1H,,,6246.48291016,,,,,,,,82955,18225,7
3,,,N,15,15N,,,1417.78601074,,,,,,,,82955,18225,7
1,,,H,1,1H,,,8000.00000000,,,,,,,,82956,18225,8
2,,,H,1,1H,,,4497.47119141,,,,,,,,82956,18225,8
3,,,C,13,13C,,,3769.67309570,,,,,,,,82956,18225,8
1,,,H,1,1H,,,4000.00000000,,,,,,,,82957,18225,9
2,,,N,15,15N,,,1417.80004883,,,,,,,,82957,18225,9
1,,,H,1,1H,,,4000.00000000,,,,,,,,82958,18225,10
2,,,H,1,1H,,,6246.47998047,,,,,,,,82958,18225,10
3,,,N,15,15N,,,1417.78601074,,,,,,,,82958,18225,10
1,,,H,1,1H,,,13008.09960940,,,,,,,,82959,18225,11
2,,,H,1,1H,,,9997.50097656,,,,,,,,82959,18225,11
3,,,C,13,13C,,,6032.72802734,,,,,,,,82959,18225,11
1,,,H,1,1H,,,11261.2607422,,,,,,,,82960,18225,12
2,,,C,13,13C,,,13210.0400391,,,,,,,,82960,18225,12
1,,,H,1,1H,,,5630.63037109,,,,,,,,82961,18225,13
2,,,N,15,15N,,,1561.28002930,,,,,,,,82961,18225,13
1,,,H,1,1H,,,9803.92187500,,,,,,,,82962,18225,14
2,,,H,1,1H,,,6161.42919922,,,,,,,,82962,18225,14
3,,,C,13,13C,,,6688.96289062,,,,,,,,82962,18225,14
1,,,H,1,1H,,,9803.92187500,,,,,,,,82963,18225,15
2,,,C,13,13C,,,6688.96289062,,,,,,,,82963,18225,15
3,,,H,1,1H,,,6161.42919922,,,,,,,,82963,18225,15
1,,,C,13,13C,,,8043.53906250,,,,,,,,82964,18225,16
2,,,H,1,1H,,,6504.04980469,,,,,,,,82964,18225,16
1,,,H,1,1H,,,5630.63037109,,,,,,,,82985,18226,1
2,,,N,15,15N,,,3548.61596680,,,,,,,,82985,18226,1
1,,,H,1,1H,,,9803.921875,,,,,,,,82986,18226,2
2,,,C,13,13C,,,21141.648000,,,,,,,,82986,18226,2
3,,,H,1,1H,,,5952.381000,,,,,,,,82986,18226,2
1,,,H,1,1H,,,5630.63037109,,,,,,,,82987,18226,3
2,,,N,15,15N,,,1490.09094238,,,,,,,,82987,18226,3
1,,,H,1,1H,,,4901.9609375,,,,,,,,82988,18226,4
2,,,N,15,15N,,,1490.0910000,,,,,,,,82988,18226,4
3,,,C,13,13C,,,1232.7420000,,,,,,,,82988,18226,4
1,,,H,1,1H,,,4901.9609375,,,,,,,,82989,18226,5
2,,,N,15,15N,,,1490.0910000,,,,,,,,82989,18226,5
3,,,C,13,13C,,,8976.6610000,,,,,,,,82989,18226,5
1,,,H,1,1H,,,5630.63037109,,,,,,,,82990,18226,6
2,,,N,15,15N,,,1490.09100000,,,,,,,,82990,18226,6
3,,,C,13,13C,,,8976.66100000,,,,,,,,82990,18226,6
1,,,H,1,1H,,,4901.96093750,,,,,,,,82991,18226,7
2,,,N,15,15N,,,1490.09100000,,,,,,,,82991,18226,7
3,,,C,13,13C,,,1232.74194336,,,,,,,,82991,18226,7
1,,,H,1,1H,,,8417.5078125,,,,,,,,82992,18226,8
2,,,C,13,13C,,,14084.5070000,,,,,,,,82992,18226,8
1,,,H,1,1H,,,6982.63085938,,,,,,,,82993,18226,9
2,,,N,15,15N,,,2026.00000000,,,,,,,,82993,18226,9
1,,,H,1,1H,,,3491.31542969,,,,,,,,82994,18226,10
2,,,H,1,1H,,,5997.79199219,,,,,,,,82994,18226,10
3,,,N,15,15N,,,1519.35302734,,,,,,,,82994,18226,10
1,,,H,1,1H,,,3491.31542969,,,,,,,,82995,18226,11
2,,,H,1,1H,,,5997.90087891,,,,,,,,82995,18226,11
3,,,N,15,15N,,,1519.55505371,,,,,,,,82995,18226,11
1,,,H,1,1H,,,9803.921875,,,,,,,,82996,18226,12
2,,,H,1,1H,,,5602.241000,,,,,,,,82996,18226,12
3,,,C,13,13C,,,12325.456000,,,,,,,,82996,18226,12
1,,,H,1,1H,,,9803.921875,,,,,,,,82997,18226,13
2,,,H,1,1H,,,5602.241000,,,,,,,,82997,18226,13
3,,,C,13,13C,,,10917.031000,,,,,,,,82997,18226,13
1,,,H,1,1H,,,5630.63037109,,,,,,,,82998,18226,14
2,,,N,15,15N,,,1490.09100000,,,,,,,,82998,18226,14
3,,,C,13,13C,,,3169.57200000,,,,,,,,82998,18226,14
1,,,H,1,1H,,,5630.63037109,,,,,,,,82999,18226,15
2,,,N,15,15N,,,1490.09100000,,,,,,,,82999,18226,15
3,,,C,13,13C,,,3169.57200000,,,,,,,,82999,18226,15
1,,,H,1,1H,,,9803.9218750,,,,,,,,83018,18227,1
2,,,C,13,13C,,,13558.0732422,,,,,,,,83018,18227,1
1,,,H,1,1H,,,4901.96093750,,,,,,,,83019,18227,2
2,,,C,13,13C,,,2113.24096680,,,,,,,,83019,18227,2
3,,,N,15,15N,,,1454.71801758,,,,,,,,83019,18227,2
1,,,H,1,1H,,,4901.96093750,,,,,,,,83020,18227,3
2,,,C,13,13C,,,2113.24096680,,,,,,,,83020,18227,3
3,,,N,15,15N,,,1454.71801758,,,,,,,,83020,18227,3
1,,,H,1,1H,,,4901.96093750,,,,,,,,83021,18227,4
2,,,C,13,13C,,,10212.65136720,,,,,,,,83021,18227,4
3,,,N,15,15N,,,1454.71801758,,,,,,,,83021,18227,4
1,,,H,1,1H,,,4901.96093750,,,,,,,,83022,18227,5
2,,,C,13,13C,,,10212.65136720,,,,,,,,83022,18227,5
3,,,N,15,15N,,,1454.71801758,,,,,,,,83022,18227,5
1,,,H,1,1H,,,4901.96093750,,,,,,,,83023,18227,6
2,,,C,13,13C,,,4930.30517578,,,,,,,,83023,18227,6
3,,,N,15,15N,,,1454.71801758,,,,,,,,83023,18227,6
1,,,H,1,1H,,,4901.96093750,,,,,,,,83024,18227,7
2,,,C,13,13C,,,4930.30517578,,,,,,,,83024,18227,7
3,,,N,15,15N,,,1454.71801758,,,,,,,,83024,18227,7
1,,,H,1,1H,,,4901.96093750,,,,,,,,83025,18227,8
2,,,N,15,15N,,,1454.71801758,,,,,,,,83025,18227,8
3,,,H,1,1H,,,7422.47314453,,,,,,,,83025,18227,8
1,,,H,1,1H,,,4901.96093750,,,,,,,,83026,18227,9
2,,,N,15,15N,,,1454.71801758,,,,,,,,83026,18227,9
3,,,H,1,1H,,,7422.47314453,,,,,,,,83026,18227,9
1,,,H,1,1H,,,9803.92187500,,,,,,,,83027,18227,10
2,,,H,1,1H,,,5881.95996094,,,,,,,,83027,18227,10
3,,,C,13,13C,,,5810.72216797,,,,,,,,83027,18227,10
1,,,H,1,1H,,,9803.92187500,,,,,,,,83028,18227,11
2,,,C,13,13C,,,5810.72216797,,,,,,,,83028,18227,11
3,,,H,1,1H,,,7422.47314453,,,,,,,,83028,18227,11
1,,,C,13,13C,,,10212.65136720,,,,,,,,83029,18227,12
2,,,H,1,1H,,,4901.96093750,,,,,,,,83029,18227,12
3,,,N,15,15N,,,1454.71801758,,,,,,,,83029,18227,12
1,,,H,1,H,1,,10201.248,,,,,,,,83689,18263,1
2,,,N,15,N,2,,2326.054,,,,,,,,83689,18263,1
3,,,H,1,HN,2,,13586.95,,,,,,,,83689,18263,1
1,,,H,1,H,1,,10204.082,,,,,,,,83690,18263,2
2,,,C,13,C,2,,14104.372,,,,,,,,83690,18263,2
3,,,H,1,HC,2,,12755.102,,,,,,,,83690,18263,2
1,,,N,15,15N,,,2513.855618964,,,,,,,,84908,18337,1
1,,,C,13,13C,,,11202.71265526,,,,,,,,84909,18337,2
1,,,H,1,1H,,,4807.69230769,,,,,,,,85173,18351,1
2,,,C,13,13C,,,6036.69083204,,,,,,,,85173,18351,1
3,,,H,1,1H,,,9601.84513812,,,,,,,,85173,18351,1
1,,,H,1,1H,,,6911.05769231,,,,,,,,85174,18351,2
2,,,C,13,13C,,,13279.59111040,,,,,,,,85174,18351,2
3,,,H,1,1H,,,9601.84513812,,,,,,,,85174,18351,2
1,,,H,1,1H,,,4056.49038462,,,,,,,,85175,18351,3
2,,,N,15,15N,,,2432.64430023,,,,,,,,85175,18351,3
3,,,H,1,1H,,,9615.36773657,,,,,,,,85175,18351,3
1,,,H,1,1H,,,11160.7142857,,,,,,,,85176,18351,4
2,,,H,1,1H,,,11160.7047589,,,,,,,,85176,18351,4
1,,,H,1,1H,,,3906.25000000,,,,,,,,85177,18351,5
2,,,N,15,15N,,,2432.64430020,,,,,,,,85177,18351,5
3,,,C,13,13C,,,3219.72940206,,,,,,,,85177,18351,5
1,,,H,1,1H,,,3906.25000000,,,,,,,,85178,18351,6
2,,,N,15,15N,,,2432.64430023,,,,,,,,85178,18351,6
3,,,C,13,13C,,,3219.72940206,,,,,,,,85178,18351,6
1,,,H,1,amide,,,4657.1,,,,,,,,86774,18438,1
2,,,H,1,all,,,9315.3,,,,,,,,86774,18438,1
3,,,N,15,amide,,,1694,,,,,,,,86774,18438,1
1,,,H,1,aliphatic,,,9314.2,,,,,,,,86775,18438,2
2,,,H,1,all,,,9315.3,,,,,,,,86775,18438,2
3,,,C,13,aliphatic,,,8303.9,,,,,,,,86775,18438,2
1,,,H,1,aromatic,,,4657.1,,,,,,,,86776,18438,3
2,,,H,1,all,,,9315.3,,,,,,,,86776,18438,3
3,,,C,13,aromatic,,,8303.9,,,,,,,,86776,18438,3
1,,,H,1,HN,1,,14,,,,,,,,87322,18468,1
2,,,N,13,N,1,,19,,,,,,NUS,,87322,18468,1
3,,,H,1,H,2,,11,,,,,,NUS,,87322,18468,1
1,,,H,1,H,1,,14,,,,,,,,87323,18468,2
2,,,C,13,C,1,,64,,,,,,NUS,,87323,18468,2
3,,,H,1,H,2,,11,,,,,,NUS,,87323,18468,2
1,,,H,1,H,1,,13.3,,,,,,,,87324,18468,3
2,,,C,13,C,2,,20.7,,,,,,,,87324,18468,3
3,,,C,13,C,2,,20.7,,,,,,,,87324,18468,3
4,,,H,1,H,1,,7,,,,,,,,87324,18468,3
1,,,C,13,ali chain A,,,100,,,,,,,,87367,18469,1
2,,,H,1,ali chain B,,,12,,,,,,,,87367,18469,1
3,,,H,1,ali chain A,,,12,,,,,,,,87367,18469,1
1,,,N,15,15N,,,2513.855618964,,,,,,,,87641,18487,1
1,,,C,13,13C,,,11202.71265526,,,,,,,,87642,18487,2
1,,,N,15,15N,,,2513.855618964,,,,,,,,87692,18489,1
1,,,C,13,13C,,,11202.71265526,,,,,,,,87693,18489,2
1,,,H,1,H,,,12004.802,,,,,,,,87749,18492,1
2,,,N,15,N,,,2270.664,,,,,,,,87749,18492,1
3,,,H,1,HN,,,3683.907,,,,,,,,87749,18492,1
1,,,H,1,H,,,11203.133,,,,,,,,87750,18492,2
2,,,C,13,C,,,14890.541,,,,,,,,87750,18492,2
3,,,H,1,HC,,,4005.432,,,,,,,,87750,18492,2
1,,,H,1,H,,,11203.133,,,,,,,,87751,18492,3
2,,,C,13,C,,,6037.213,,,,,,,,87751,18492,3
3,,,H,1,HC,,,2811.977,,,,,,,,87751,18492,3
1,,,C,13,ali chain A,,,100,,,,,,,,87834,18496,1
2,,,H,1,ali chain B,,,12,,,,,,,,87834,18496,1
3,,,H,1,ali chain A,,,12,,,,,,,,87834,18496,1
1,,,C,13,ali chain A,,,100,,,,,,,,87835,18496,2
2,,,H,1,ali chain B,,,12,,,,,,,,87835,18496,2
3,,,H,1,ali chain A,,,12,,,,,,,,87835,18496,2
1,,,C,13,ali chain A,,,100,,,,,,,,87836,18496,3
2,,,H,1,ali chain B,,,12,,,,,,,,87836,18496,3
3,,,H,1,ali chain A,,,12,,,,,,,,87836,18496,3
1,,,C,13,ali chain A,,,100,,,,,,,,87837,18496,4
2,,,H,1,ali chain B,,,12,,,,,,,,87837,18496,4
3,,,H,1,ali chain A,,,12,,,,,,,,87837,18496,4
1,,,C,13,ali chain A,,,100,,,,,,,,87838,18496,5
2,,,H,1,ali chain B,,,12,,,,,,,,87838,18496,5
3,,,H,1,ali chain A,,,12,,,,,,,,87838,18496,5
1,,,C,13,ali chain A,,,100,,,,,,,,87839,18496,6
2,,,H,1,ali chain B,,,12,,,,,,,,87839,18496,6
3,,,H,1,ali chain A,,,12,,,,,,,,87839,18496,6
1,,,C,13,ali chain A,,,100,,,,,,,,87840,18496,7
2,,,H,1,ali chain B,,,12,,,,,,,,87840,18496,7
3,,,H,1,ali chain A,,,12,,,,,,,,87840,18496,7
1,,,N,15,15N,,,2513.855618964,,,,,,,,88434,18526,1
1,,,C,13,13C,,,11202.71265526,,,,,,,,88435,18526,2
1,,,H,1,amide,,,,,,,,,,,88948,18551,1
2,,,N,15,amide,,,,,,,,,,,88948,18551,1
3,,,H,1,all,,,,,,,,,,,88948,18551,1
1,,,H,1,aliph or aro,,,,,,,,,,,88949,18551,2
2,,,C,13,aliph or aro,,,,,,,,,,,88949,18551,2
3,,,H,1,all,,,,,,,,,,,88949,18551,2
1,,,H,1,aliph or aro,,,,,,,,,,,88950,18551,3
2,,,C,13,aliph or aro,,,,,,,,,,,88950,18551,3
3,,,H,1,all,,,,,,,,,,,88950,18551,3
1,,,H,1,aliph or aro,,,,,,,,,,,88951,18551,4
2,,,C,13,aliph or aro,,,,,,,,,,,88951,18551,4
3,,,H,1,all,,,,,,,,,,,88951,18551,4
1,,,H,1,all,1,,8000,,,,,,,,88952,18551,5
2,,,C,13,all,1,,4197.272,,,,,,,,88952,18551,5
3,,,C,13,all,2,,3121.342,,,,,,,,88952,18551,5
4,,,H,1,all,2,,3121.342,,,,,,,,88952,18551,5
1,,,N,15,15N,,,2513.855618964,,,,,,,,89083,18558,1
1,,,C,13,13C,,,11202.71265526,,,,,,,,89084,18558,2
1,,,N,15,N,,,2676.139,,,,,,,,89144,18560,1
2,,,H,1,H,,,12004.802,,,,,,,,89144,18560,1
3,,,H,1,HN,,,2087.184,,,,,,,,89144,18560,1
1,,,C,13,C_aliph,,,14890.541,,,,,,,,89145,18560,2
2,,,H,1,H,,,11203.133,,,,,,,,89145,18560,2
3,,,H,1,HC,,,3689.357,,,,,,,,89145,18560,2
1,,,C,13,C_aro,,,6037.213,,,,,,,,89146,18560,3
2,,,H,1,H,,,11203.133,,,,,,,,89146,18560,3
3,,,H,1,HC,,,1683.916,,,,,,,,89146,18560,3
1,,,N,15,HN,,,2513.855618964,,,,,,,,89173,18561,1
1,,,C,13,13C,,,14084.5070422535,,,,,,,,89174,18561,2
1,,,H,1,all proton,,,6250,,,,,,,,89310,18569,1
2,,,C,13,all carbon,,,13158,,,,,,,,89310,18569,1
3,,,H,1,all proton,,,10000,,,,,,,,89310,18569,1
1,,,H,1,1H,,,3750.0,,,,,,,,89938,18600,1
2,,,C,13,13C,,,10000.0,,,,,,,,89938,18600,1
1,,,H,1,1H,,,1718.75,,,,,,,,89939,18600,2
2,,,C,13,13C,,,5000.00,,,,,,,,89939,18600,2
1,,,H,1,1H,,,2734.37500000,,,,,,,,89940,18600,3
2,,,C,13,13C,,,2500.00000000,,,,,,,,89940,18600,3
3,,,N,15,15N,,,1460.06716309,,,,,,,,89940,18600,3
1,,,H,1,1H,,,2734.37500000,,,,,,,,89941,18600,4
2,,,C,13,13C,,,2500.00000000,,,,,,,,89941,18600,4
3,,,N,15,15N,,,1460.06716309,,,,,,,,89941,18600,4
1,,,H,1,1H,,,2734.37500000,,,,,,,,89942,18600,5
2,,,C,13,13C,,,10000.00000000,,,,,,,,89942,18600,5
3,,,N,15,15N,,,1460.06716309,,,,,,,,89942,18600,5
1,,,H,1,1H,,,2734.37500000,,,,,,,,89943,18600,6
2,,,C,13,13C,,,10000.00000000,,,,,,,,89943,18600,6
3,,,N,15,15N,,,1460.06716309,,,,,,,,89943,18600,6
1,,,H,1,1H,,,8203.125,,,,,,,,89944,18600,7
2,,,H,1,1H,,,8428.125,,,,,,,,89944,18600,7
1,,,H,1,1H,,,8203.125,,,,,,,,89945,18600,8
2,,,H,1,1H,,,8428.125,,,,,,,,89945,18600,8
1,,,H,1,1H,,,3710.93750000,,,,,,,,89946,18600,9
2,,,H,1,1H,,,5000.00006038,,,,,,,,89946,18600,9
3,,,N,15,15N,,,1786.25735383,,,,,,,,89946,18600,9
1,,,H,1,1H,,,3710.93750000,,,,,,,,89947,18600,10
2,,,C,13,13C,,,12500.00013300,,,,,,,,89947,18600,10
3,,,N,15,15N,,,1786.25735383,,,,,,,,89947,18600,10
1,,,H,1,1H,,,3710.9375,,,,,,,,89948,18600,11
2,,,N,15,15N,,,1786.2560,,,,,,,,89948,18600,11
1,,,H,1,1H,,,2500.000,,,,,,,,89949,18600,12
2,,,H,1,1H,,,7500.000,,,,,,,,89949,18600,12
3,,,N,15,15N,,,1459.751,,,,,,,,89949,18600,12
1,,,H,1,1H,,,3906.25,,,,,,,,89950,18600,13
2,,,H,1,1H,,,7500.00,,,,,,,,89950,18600,13
3,,,C,13,13C,,,10000.00,,,,,,,,89950,18600,13
1,,,H,1,1H,,,1250.00000000,,,,,,,,89951,18600,14
2,,,H,1,1H,,,7500.00000000,,,,,,,,89951,18600,14
3,,,C,13,13C,,,4226.15042057,,,,,,,,89951,18600,14
1,,,H,1,1H,,,2500.0,,,,,,,,89952,18600,15
2,,,C,13,13C,,,5000.0,,,,,,,,89952,18600,15
3,,,C,13,13C,,,2500.0,,,,,,,,89952,18600,15
1,,,H,1,1H,,,3906.2500000,,,,,,,,89953,18600,16
2,,,C,13,13C,,,11904.7619048,,,,,,,,89953,18600,16
3,,,H,1,1H,,,4000.0000000,,,,,,,,89953,18600,16
1,,,H,1,1H,,,4687.50000000,,,,,,,,89954,18600,17
2,,,C,13,13C,,,10000.00000000,,,,,,,,89954,18600,17
3,,,H,1,1H,,,5499.79375773,,,,,,,,89954,18600,17
1,,,H,1,1H,,,5000.0000000,,,,,,,,89955,18600,18
2,,,C,13,13C,,,11111.1111111,,,,,,,,89955,18600,18
1,,,H,1,1H,,,3750.0,,,,,,,,89956,18600,19
2,,,C,13,13C,,,10000.0,,,,,,,,89956,18600,19
1,,,H,1,1H,,,2812.50000000,,,,,,,,89957,18600,20
2,,,N,15,15N,,,1460.06716309,,,,,,,,89957,18600,20
1,,,H,1,1H,,,2812.50000000,,,,,,,,89958,18600,21
2,,,N,15,15N,,,1460.06716309,,,,,,,,89958,18600,21
1,,,H,1,1H,,,2812.50000000,,,,,,,,89959,18600,22
2,,,N,15,15N,,,1460.06716309,,,,,,,,89959,18600,22
1,,,H,1,1H,,,2812.50000000,,,,,,,,89960,18600,23
2,,,N,15,15N,,,1460.06716309,,,,,,,,89960,18600,23
1,,,H,1,1H,,,2812.50000000,,,,,,,,89961,18600,24
2,,,N,15,15N,,,1460.06716309,,,,,,,,89961,18600,24
1,,,H,1,1H,,,2812.50000000,,,,,,,,89962,18600,25
2,,,N,15,15N,,,1460.06716309,,,,,,,,89962,18600,25
1,,,H,1,1H,,,2812.50000000,,,,,,,,89963,18600,26
2,,,N,15,15N,,,1460.06716309,,,,,,,,89963,18600,26
1,,,H,1,1H,,,2812.50000000,,,,,,,,89964,18600,27
2,,,N,15,15N,,,1460.06716309,,,,,,,,89964,18600,27
1,,,H,1,1H,,,2812.50000000,,,,,,,,89965,18600,28
2,,,N,15,15N,,,1460.06716309,,,,,,,,89965,18600,28
1,,,H,1,1H,,,2812.50000000,,,,,,,,89966,18600,29
2,,,N,15,15N,,,1460.06716309,,,,,,,,89966,18600,29
1,,,H,1,1H,,,2812.50000000,,,,,,,,89967,18600,30
2,,,N,15,15N,,,1460.06716309,,,,,,,,89967,18600,30
1,,,H,1,amide,,,3940.9,,,,,,,,90081,18605,1
2,,,H,1,all,,,8710.8,,,,,,,,90081,18605,1
3,,,N,15,amide,,,1388.0,,,,,,,,90081,18605,1
1,,,H,1,aliphatic,,,7881.8,,,,,,,,90082,18605,2
2,,,H,1,all,,,8710.8,,,,,,,,90082,18605,2
3,,,C,13,aliphatic,,,7423.9,,,,,,,,90082,18605,2
1,,,H,1,aromatic,,,3940.9,,,,,,,,90083,18605,3
2,,,H,1,all,,,8710.8,,,,,,,,90083,18605,3
3,,,C,13,aromatic,,,7423.9,,,,,,,,90083,18605,3
1,,,H,1,1H,,,4000.00000000,,,,,,,,90503,18628,1
2,,,N,15,15N,,,1866.66699219,,,,,,,,90503,18628,1
1,,,H,1,1H,,,3305.01806641,,,,,,,,90504,18628,2
2,,,C,13,13C,,,9371.78200000,,,,,,,,90504,18628,2
3,,,N,15,15N,,,1866.97802734,,,,,,,,90504,18628,2
1,,,H,1,1H,,,3305.01806641,,,,,,,,90505,18628,3
2,,,C,13,13C,,,9340.78027344,,,,,,,,90505,18628,3
3,,,N,15,15N,,,1866.97802734,,,,,,,,90505,18628,3
1,,,H,1,1H,,,3305.01806641,,,,,,,,90506,18628,4
2,,,C,13,13C,,,10545.92285160,,,,,,,,90506,18628,4
3,,,N,15,15N,,,1867.02099609,,,,,,,,90506,18628,4
1,,,H,1,1H,,,3305.01806641,,,,,,,,90507,18628,5
2,,,H,1,1H,,,8000.00000000,,,,,,,,90507,18628,5
3,,,N,15,15N,,,1866.97802734,,,,,,,,90507,18628,5
1,,,H,1,1H,,,10078.1054688,,,,,,,,90508,18628,6
2,,,H,1,1H,,,8000.0000000,,,,,,,,90508,18628,6
3,,,C,13,13C,,,11947.4306641,,,,,,,,90508,18628,6
1,,,H,1,1H,,,4537.11572266,,,,,,,,90509,18628,7
2,,,C,13,13C,,,12000.00000000,,,,,,,,90509,18628,7
1,,,H,1,1H,,,3300.78125000,,,,,,,,90510,18628,8
2,,,H,1,1H,,,8000.00000000,,,,,,,,90510,18628,8
3,,,N,15,15N,,,1867.02099609,,,,,,,,90510,18628,8
1,,,H,1,1H,,,8000.0000000,,,,,,,,90511,18628,9
2,,,H,1,1H,,,10078.1054688,,,,,,,,90511,18628,9
3,,,C,13,13C,,,11947.4306641,,,,,,,,90511,18628,9
1,,,H,1,1H,,,3305.01806641,,,,,,,,90512,18628,10
2,,,H,1,1H,,,8000.00000000,,,,,,,,90512,18628,10
3,,,N,15,15N,,,1867.02099609,,,,,,,,90512,18628,10
1,,,H,1,1H,,,10078.10546880,,,,,,,,90513,18628,11
2,,,H,1,1H,,,8000.00000000,,,,,,,,90513,18628,11
3,,,C,13,13C,,,5422.62597656,,,,,,,,90513,18628,11
1,,,H,1,1H,,,7920.26904297,,,,,,,,90514,18628,12
2,,,C,13,13C,,,5431.09277344,,,,,,,,90514,18628,12
1,,,H,1,1H,,,3966.28564453,,,,,,,,90515,18628,13
2,,,C,13,13C,,,2240.00000000,,,,,,,,90515,18628,13
3,,,N,15,15N,,,2200.00000000,,,,,,,,90515,18628,13
1,,,H,1,1H,,,14534.8837891,,,,,,,,90516,18628,14
2,,,H,1,1H,,,10624.1699219,,,,,,,,90516,18628,14
3,,,C,13,13C,,,15000.9384766,,,,,,,,90516,18628,14
1,,,H,1,1H,,,5000.000,,,,,,,,90601,18632,1
2,,,C,13,13C,,,3333.256,,,,,,,,90601,18632,1
3,,,N,15,15N,,,1544.777,,,,,,,,90601,18632,1
1,,,H,1,1H,,,5000.000,,,,,,,,90602,18632,2
2,,,C,13,13C,,,11318.152,,,,,,,,90602,18632,2
3,,,N,15,15N,,,1544.777,,,,,,,,90602,18632,2
1,,,H,1,1H,,,5000.000,,,,,,,,90603,18632,3
2,,,C,13,13C,,,11318.150,,,,,,,,90603,18632,3
3,,,N,15,15N,,,1544.777,,,,,,,,90603,18632,3
1,,,H,1,1H,,,5000.000,,,,,,,,90604,18632,4
2,,,C,13,13C,,,3333.256,,,,,,,,90604,18632,4
3,,,N,15,15N,,,1544.777,,,,,,,,90604,18632,4
1,,,H,1,1H,,,5000.000,,,,,,,,90605,18632,5
2,,,H,1,1H,,,7000.000,,,,,,,,90605,18632,5
3,,,N,15,15N,,,1544.777,,,,,,,,90605,18632,5
1,,,H,1,1H,,,12019.23076920,,,,,,,,90606,18632,6
2,,,N,15,15N,,,1544.77727844,,,,,,,,90606,18632,6
1,,,H,1,1H,,,10000.000,,,,,,,,90607,18632,7
2,,,H,1,1H,,,8403.165,,,,,,,,90607,18632,7
3,,,C,13,13C,,,4979.937,,,,,,,,90607,18632,7
1,,,H,1,1H,,,10000.000,,,,,,,,90608,18632,8
2,,,C,13,13C,,,4980.102,,,,,,,,90608,18632,8
1,,,H,1,1H,,,12019.230,,,,,,,,90609,18632,9
2,,,N,15,15N,,,2189.442,,,,,,,,90609,18632,9
1,,,H,1,1H,,,10000.00,,,,,,,,90610,18632,10
2,,,C,13,13C,,,5999.86,,,,,,,,90610,18632,10
1,,,H,1,1H,,,10000.00,,,,,,,,90611,18632,11
2,,,C,13,13C,,,5999.86,,,,,,,,90611,18632,11
1,,,H,1,1H,,,8389.262,,,,,,,,90612,18632,12
2,,,C,13,13C,,,11167.132,,,,,,,,90612,18632,12
3,,,C,13,13C,,,4979.937,,,,,,,,90612,18632,12
1,,,H,1,1H,,,9615.385,,,,,,,,90702,18637,1
2,,,N,15,15N,,,2432.715,,,,,,,,90702,18637,1
1,,,H,1,1H,,,10000.000,,,,,,,,90703,18637,2
2,,,C,13,13C,,,4987.648,,,,,,,,90703,18637,2
1,,,H,1,1H,,,5000.000,,,,,,,,90704,18637,3
2,,,C,13,13C,,,11318.152,,,,,,,,90704,18637,3
3,,,N,15,15N,,,1350.157,,,,,,,,90704,18637,3
1,,,H,1,1H,,,5000.000,,,,,,,,90705,18637,4
2,,,C,13,13C,,,3333.256,,,,,,,,90705,18637,4
3,,,N,15,15N,,,1350.157,,,,,,,,90705,18637,4
1,,,H,1,1H,,,5000.000,,,,,,,,90706,18637,5
2,,,H,1,1H,,,4400.000,,,,,,,,90706,18637,5
3,,,N,15,15N,,,1350.157,,,,,,,,90706,18637,5
1,,,H,1,1H,,,5000.000,,,,,,,,90707,18637,6
2,,,C,13,13C,,,11318.152,,,,,,,,90707,18637,6
3,,,N,15,15N,,,1350.157,,,,,,,,90707,18637,6
1,,,H,1,1H,,,5000.000,,,,,,,,90708,18637,7
2,,,C,13,13C,,,11320.269,,,,,,,,90708,18637,7
3,,,N,15,15N,,,1350.157,,,,,,,,90708,18637,7
1,,,H,1,1H,,,5000.000,,,,,,,,90709,18637,8
2,,,C,13,13C,,,3333.256,,,,,,,,90709,18637,8
3,,,N,15,15N,,,1350.157,,,,,,,,90709,18637,8
1,,,H,1,1H,,,6274.400,,,,,,,,90710,18637,9
2,,,H,1,1H,,,5000.000,,,,,,,,90710,18637,9
3,,,C,13,13C,,,4987.484,,,,,,,,90710,18637,9
1,,,H,1,1H,,,6269.500,,,,,,,,90711,18637,10
2,,,C,13,13C,,,11167.135,,,,,,,,90711,18637,10
3,,,C,13,13C,,,4987.484,,,,,,,,90711,18637,10
1,,,H,1,1H,,,10000.000,,,,,,,,90712,18637,11
2,,,H,1,1H,,,5402.485,,,,,,,,90712,18637,11
3,,,C,13,13C,,,4987.484,,,,,,,,90712,18637,11
1,,,H,1,1H,,,10000.00,,,,,,,,90713,18637,12
2,,,C,13,13C,,,5999.86,,,,,,,,90713,18637,12
1,,,H,1,1H,,,10000.00,,,,,,,,90714,18637,13
2,,,C,13,13C,,,5999.86,,,,,,,,90714,18637,13
2,,,H,1,whole,,,7210,,,,,,,,91144,18661,1
1,,,H,1,amide,1,,10204.082,,,,,,,,91825,18698,1
2,,,N,15,amide,1,,1895.375,,,,,,,,91825,18698,1
3,,,H,1,all,2,,9775.171,,,,,,,,91825,18698,1
1,,,H,1,aliph or aro,1,,10204.082,,,,,,,,91826,18698,2
2,,,C,13,aliph or aro,1,,13888.889,,,,,,,,91826,18698,2
3,,,H,1,all,2,,9775.171,,,,,,,,91826,18698,2
1,,,H,1,all,1,,8000,,,,,,,,91827,18698,3
2,,,C,13,all,1,,4197.272,,,,,,,,91827,18698,3
3,,,C,13,all,2,,3121.342,,,,,,,,91827,18698,3
4,,,H,1,all,2,,3121.342,,,,,,,,91827,18698,3
1,,,H,1,H,,,9314.2,,,,,,,,92187,18714,1
2,,,H,1,H,,,9315.32,,,,,,,,92187,18714,1
3,,,N,15,HN,,,1694,,,,,,,,92187,18714,1
1,,,H,1,H,,,9314.2,,,,,,,,92188,18714,2
2,,,H,1,H,,,9315.32,,,,,,,,92188,18714,2
3,,,C,13,aliphatic,,,8303.92,,,,,,,,92188,18714,2
1,,,H,1,H,,,4657.2,,,,,,,,92189,18714,3
2,,,H,1,H,,,9315.32,,,,,,,,92189,18714,3
3,,,C,13,aromatic,,,8303.9,,,,,,,,92189,18714,3
1,,,H,1,1H,,,5000.00000000,,,,,,,,92330,18721,1
2,,,C,13,13C,,,12066.79980470,,,,,,,,92330,18721,1
3,,,N,15,15N,,,2099.95996094,,,,,,,,92330,18721,1
1,,,N,15,15N,,,2100.0000000,,,,,,,,92331,18721,2
2,,,H,1,1H,,,3305.6640625,,,,,,,,92331,18721,2
1,,,H,1,1H,,,5000.00000000,,,,,,,,92332,18721,3
2,,,C,13,13C,,,3017.10009766,,,,,,,,92332,18721,3
3,,,N,15,15N,,,2099.98999023,,,,,,,,92332,18721,3
1,,,H,1,1H,,,5000.00000000,,,,,,,,92333,18721,4
2,,,C,13,13C,,,4525.03710938,,,,,,,,92333,18721,4
3,,,N,15,15N,,,2099.95996094,,,,,,,,92333,18721,4
1,,,H,1,1H,,,5000.00000000,,,,,,,,92334,18721,5
2,,,C,13,13C,,,4525.03808594,,,,,,,,92334,18721,5
3,,,N,15,15N,,,2000.00000000,,,,,,,,92334,18721,5
1,,,H,1,1H,,,3710.93750000,,,,,,,,92488,18729,1
2,,,N,15,15N,,,3039.51848551,,,,,,,,92488,18729,1
1,,,H,1,1H,,,2968.75000000,,,,,,,,92489,18729,2
2,,,C,13,13C,,,10000.00000000,,,,,,,,92489,18729,2
3,,,N,15,15N,,,2129.24518258,,,,,,,,92489,18729,2
1,,,H,1,1H,,,2968.75000000,,,,,,,,92490,18729,3
2,,,C,13,13C,,,10000.00000000,,,,,,,,92490,18729,3
3,,,N,15,15N,,,2129.24518258,,,,,,,,92490,18729,3
1,,,H,1,1H,,,2968.75000000,,,,,,,,92491,18729,4
2,,,C,13,13C,,,2500.00000000,,,,,,,,92491,18729,4
3,,,N,15,15N,,,2129.24518258,,,,,,,,92491,18729,4
1,,,H,1,1H,,,2968.75000000,,,,,,,,92492,18729,5
2,,,H,1,1H,,,4000.00000000,,,,,,,,92492,18729,5
3,,,N,15,15N,,,2129.24518258,,,,,,,,92492,18729,5
1,,,H,1,1H,,,2968.75000000,,,,,,,,92493,18729,6
2,,,C,13,13C,,,2500.00000000,,,,,,,,92493,18729,6
3,,,N,15,15N,,,2129.24518258,,,,,,,,92493,18729,6
1,,,H,1,1H,,,2968.75000000,,,,,,,,92494,18729,7
2,,,H,1,1H,,,4000.00000000,,,,,,,,92494,18729,7
3,,,N,15,15N,,,2129.24518258,,,,,,,,92494,18729,7
1,,,H,1,1H,,,2968.75000000,,,,,,,,92495,18729,8
2,,,C,13,13C,,,10000.00000000,,,,,,,,92495,18729,8
3,,,N,15,15N,,,2129.24518258,,,,,,,,92495,18729,8
1,,,H,1,1H,,,10000.00000000,,,,,,,,92496,18729,9
2,,,H,1,1H,,,8333.33333333,,,,,,,,92496,18729,9
1,,,H,1,1H,,,10000.00000000,,,,,,,,92497,18729,10
2,,,H,1,1H,,,8333.33333333,,,,,,,,92497,18729,10
1,,,H,1,1H,,,5937.5000000,,,,,,,,92498,18729,11
2,,,C,13,13C,,,11904.7619048,,,,,,,,92498,18729,11
1,,,H,1,1H,,,5937.5000000,,,,,,,,92499,18729,12
2,,,C,13,13C,,,11904.7619048,,,,,,,,92499,18729,12
1,,,H,1,1H,,,2968.750000,,,,,,,,92500,18729,13
2,,,N,15,15N,,,2128.626325,,,,,,,,92500,18729,13
1,,,H,1,1H,,,3046.87500000,,,,,,,,92501,18729,14
2,,,H,1,1H,,,7246.37681159,,,,,,,,92501,18729,14
3,,,C,13,13C,,,9090.90909091,,,,,,,,92501,18729,14
1,,,H,1,1H,,,2968.75000000,,,,,,,,92502,18729,15
2,,,H,1,1H,,,7246.37681159,,,,,,,,92502,18729,15
3,,,N,15,15N,,,2128.62600000,,,,,,,,92502,18729,15
1,,,H,1,1H,,,10000.0,,,,,,,,92503,18729,16
2,,,H,1,1H,,,8000.0,,,,,,,,92503,18729,16
1,,,H,1,1H,,,10000.0,,,,,,,,92504,18729,17
2,,,H,1,1H,,,8000.0,,,,,,,,92504,18729,17
1,,,H,1,amide,,,3752.4,,,,,,,,92613,18735,1
2,,,H,1,all,,,7504.7,,,,,,,,92613,18735,1
3,,,N,15,amide,,,1817.6,,,,,,,,92613,18735,1
1,,,H,1,aliphatic,,,7504.7,,,,,,,,92614,18735,2
2,,,H,1,all,,,7504.7,,,,,,,,92614,18735,2
3,,,C,13,aliphatic,,,8303.9,,,,,,,,92614,18735,2
1,,,H,1,aromatic,,,3752.3,,,,,,,,92615,18735,3
2,,,H,1,all,,,7504.7,,,,,,,,92615,18735,3
3,,,C,13,aromatic,,,8303.9,,,,,,,,92615,18735,3
1,,,H,1,1H,,,5000.0000000,,,,,,,,93290,18777,1
2,,,C,13,13C,,,12066.7998047,,,,,,,,93290,18777,1
3,,,N,15,15N,,,2000.0000000,,,,,,,,93290,18777,1
1,,,H,1,1H,,,5000.00000000,,,,,,,,93291,18777,2
2,,,C,13,13C,,,3017.10009766,,,,,,,,93291,18777,2
3,,,N,15,15N,,,2000.00000000,,,,,,,,93291,18777,2
1,,,N,15,15N,,,2000.0,,,,,,,,93292,18777,3
2,,,H,1,1H,,,10000.0,,,,,,,,93292,18777,3
1,,,H,1,1H,,,5000.0,,,,,,,,93293,18777,4
2,,,H,1,1H,,,10000.0,,,,,,,,93293,18777,4
3,,,N,15,15N,,,2000.0,,,,,,,,93293,18777,4
1,,,H,1,1H,,,7225.43408203,,,,,,,,94577,18841,1
2,,,H,1,1H,,,7225.43408203,,,,,,,,94577,18841,1
1,,,H,1,1H,,,3612.71704102,,,,,,,,94578,18841,2
2,,,H,1,1H,,,7197.28076172,,,,,,,,94578,18841,2
3,,,N,15,15N,,,1215.43603516,,,,,,,,94578,18841,2
1,,,H,1,1H,,,7225.43408203,,,,,,,,94579,18841,3
2,,,H,1,1H,,,7196.83300781,,,,,,,,94579,18841,3
3,,,C,13,13C,,,9652.50976562,,,,,,,,94579,18841,3
1,,,H,1,1H,,,2402.344,,,,,,,,95111,18863,1
2,,,C,13,13C,,,3800.000,,,,,,,,95111,18863,1
3,,,N,15,15N,,,1650.029,,,,,,,,95111,18863,1
1,,,H,1,1H,,,3002.93,,,,,,,,95112,18863,2
2,,,N,15,15N,,,2500.00,,,,,,,,95112,18863,2
1,,,H,1,1H,,,3002.930,,,,,,,,95113,18863,3
2,,,C,13,13C,,,3800.000,,,,,,,,95113,18863,3
3,,,N,15,15N,,,1650.029,,,,,,,,95113,18863,3
1,,,H,1,1H,,,3749.812,,,,,,,,95114,18863,4
2,,,C,13,13C,,,12500.000,,,,,,,,95114,18863,4
3,,,N,15,15N,,,2000.000,,,,,,,,95114,18863,4
1,,,H,1,1H,,,2505.818,,,,,,,,95115,18863,5
2,,,C,13,13C,,,7800.000,,,,,,,,95115,18863,5
3,,,N,15,15N,,,1400.021,,,,,,,,95115,18863,5
1,,,H,1,1H,,,2002.992,,,,,,,,95116,18863,6
2,,,C,13,13C,,,1200.000,,,,,,,,95116,18863,6
3,,,N,15,15N,,,1400.021,,,,,,,,95116,18863,6
1,,,H,1,1H,,,5257.43,,,,,,,,95117,18863,7
2,,,C,13,13C,,,16000.00,,,,,,,,95117,18863,7
1,,,H,1,1H,,,3210.571,,,,,,,,95118,18863,8
2,,,H,1,1H,,,8250.825,,,,,,,,95118,18863,8
1,,,H,1,1H,,,4068.604,,,,,,,,95119,18863,9
2,,,H,1,1H,,,8250.825,,,,,,,,95119,18863,9
1,,,H,1,1H,,,4001.828,,,,,,,,95120,18863,10
2,,,C,13,13C,,,4250.000,,,,,,,,95120,18863,10
1,,,H,1,1H,,,4126.393,,,,,,,,95121,18863,11
2,,,H,1,1H,,,8250.000,,,,,,,,95121,18863,11
3,,,N,15,15N,,,2000.000,,,,,,,,95121,18863,11
1,,,H,1,all H,,,11160.7,,,,,,,,95241,18869,1
2,,,C,13,C,,,14085.1,,,,,,,,95241,18869,1
3,,,H,1,H,,,11202.7,,,,,,,,95241,18869,1
1,,,H,1,all H,,,11160.7,,,,,,,,95242,18869,2
2,,,N,15,N,,,2432.8,,,,,,,,95242,18869,2
3,,,H,1,H,,,8802.1,,,,,,,,95242,18869,2
1,,,H,1,all H,,,11160.7,,,,,,,,95243,18869,3
2,,,C,13,C,,,14085.1,,,,,,,,95243,18869,3
3,,,H,1,H,,,8802.1,,,,,,,,95243,18869,3
1,,,H,1,all H,,,11160.7,,,,,,,,95244,18869,4
2,,,C,13,C,,,6036,,,,,,,,95244,18869,4
3,,,H,1,H,,,11202.7,,,,,,,,95244,18869,4
1,,,H,1,all H,,,11160.7,,,,,,,,95245,18869,5
2,,,H,1,H,,,11202.7,,,,,,,,95245,18869,5
1,,,N,15,N,,,1865.193,,,,,,,,96073,18909,1
2,,,H,1,H,,,12004.802,,,,,,,,96073,18909,1
3,,,H,1,HN,,,4087.176,,,,,,,,96073,18909,1
1,,,C,13,C_aliph,,,13079.523,,,,,,,,96074,18909,2
2,,,H,1,H,,,11203.133,,,,,,,,96074,18909,2
3,,,H,1,HC,,,4577.637,,,,,,,,96074,18909,2
1,,,C,13,C_aro,,,5433.473,,,,,,,,96075,18909,3
2,,,H,1,H,,,12820.545,,,,,,,,96075,18909,3
3,,,H,1,HC,,,1615.084,,,,,,,,96075,18909,3
2,,,H,2,0-11,,,6132.234,,,,,,,,96205,18915,1
1,,,N,15,N,,,1946.286,,,,,,,,96248,18917,1
2,,,H,1,H,,,9214.623,,,,,,,,96248,18917,1
3,,,H,1,HN,,,3215.245,,,,,,,,96248,18917,1
1,,,C,13,C_aliph,,,13683.200,,,,,,,,96249,18917,2
2,,,H,1,H,,,9616.752,,,,,,,,96249,18917,2
3,,,H,1,HC,,,5613.054,,,,,,,,96249,18917,2
1,,,C,13,C_aro,,,4075.898,,,,,,,,96250,18917,3
2,,,H,1,H,,,7509.397,,,,,,,,96250,18917,3
3,,,H,1,HC,,,1507.445,,,,,,,,96250,18917,3
2,,,H,1,whole,,,7200,,,,,,,,96802,18948,1
1,,,H,1,,,,,,,,,,,,97325,18976,1
2,,,C,13,,,,,,,,,,,,97325,18976,1
3,,,H,1,,,,,,,,,,,,97325,18976,1
1,,,H,1,,,,,,,,,,,,97326,18976,2
2,,,N,15,,,,,,,,,,,,97326,18976,2
3,,,H,1,,,,,,,,,,,,97326,18976,2
1,,,N,15,15N,,,2270.664,,,,,,,,97527,18987,1
2,,,H,1,1H,,,12004.802,,,,,,,,97527,18987,1
3,,,H,1,1H,,,11160.714,,,,,,,,97527,18987,1
1,,,C,13,13C,,,13481.983,,,,,,,,97528,18987,2
2,,,H,1,1H,,,11203.133,,,,,,,,97528,18987,2
3,,,H,1,1H,,,11160.714,,,,,,,,97528,18987,2
1,,,C,13,13C,,,5634.732,,,,,,,,97529,18987,3
2,,,H,1,1H,,,12820.545,,,,,,,,97529,18987,3
3,,,H,1,1H,,,12820.513,,,,,,,,97529,18987,3
1,,,N,15,15N,,,2270.664,,,,,,,,97770,19000,1
2,,,H,1,1H,,,12004.802,,,,,,,,97770,19000,1
3,,,H,1,1H,,,11160.714,,,,,,,,97770,19000,1
1,,,C,13,13C,,,15293.019,,,,,,,,97771,19000,2
2,,,H,1,1H,,,11203.133,,,,,,,,97771,19000,2
3,,,H,1,1H,,,11160.714,,,,,,,,97771,19000,2
1,,,C,13,13C,,,6439.694,,,,,,,,97772,19000,3
2,,,H,1,1H,,,12820.545,,,,,,,,97772,19000,3
3,,,H,1,1H,,,12820.513,,,,,,,,97772,19000,3
1,,,N,15,15N,,,2400.000,,,,,,,,99572,19104,1
2,,,H,1,1H,,,3603.043,,,,,,,,99572,19104,1
1,,,H,1,1H,,,3603.516,,,,,,,,99573,19104,2
2,,,C,13,13C,,,9000.000,,,,,,,,99573,19104,2
3,,,N,15,15N,,,1499.981,,,,,,,,99573,19104,2
1,,,H,1,1H,,,3602.924,,,,,,,,99574,19104,3
2,,,C,13,13C,,,9000.000,,,,,,,,99574,19104,3
3,,,N,15,15N,,,1500.009,,,,,,,,99574,19104,3
1,,,H,1,1H,,,3603.516,,,,,,,,99575,19104,4
2,,,C,13,13C,,,2000.000,,,,,,,,99575,19104,4
3,,,N,15,15N,,,1499.981,,,,,,,,99575,19104,4
1,,,N,15,15N,,,1398.809,,,,,,,,99590,19105,1
2,,,H,1,1H,,,2869.826,,,,,,,,99590,19105,1
1,,,H,1,1H,,,2570.875,,,,,,,,99591,19105,2
2,,,N,15,15N,,,1277.174,,,,,,,,99591,19105,2
3,,,C,13,13C,,,9054.540,,,,,,,,99591,19105,2
1,,,H,1,1H,,,2570.875,,,,,,,,99592,19105,3
2,,,N,15,15N,,,1277.174,,,,,,,,99592,19105,3
3,,,C,13,13C,,,9054.540,,,,,,,,99592,19105,3
1,,,H,1,1H,,,2570.875,,,,,,,,99593,19105,4
2,,,N,15,15N,,,1277.174,,,,,,,,99593,19105,4
3,,,C,13,13C,,,1207.433,,,,,,,,99593,19105,4
1,,,H,1,1H,,,2570.875,,,,,,,,99594,19105,5
2,,,N,15,15N,,,1277.174,,,,,,,,99594,19105,5
3,,,C,13,13C,,,1207.433,,,,,,,,99594,19105,5
1,,,H,1,1H,,,3662.12109375,,,,,,,,100906,19178,1
2,,,N,15,15N,,,1350.00000000,,,,,,,,100906,19178,1
1,,,H,1,1H,,,3827.24072266,,,,,,,,100925,19179,1
2,,,N,15,15N,,,1350.00000000,,,,,,,,100925,19179,1
3,,,C,13,C-aliphatic,,,70,,,,,,,,103203,19299,1
3,,,C,13,C-aromatic,,,35,,,,,,,,103204,19299,2
3,,,N,15,Amide,,,30,,,,,,,,103205,19299,3
1,,,H,1,all,,,9000.9,,,,,,,,103456,19312,1
2,,,H,1,all,,,9000.9,,,,,,,,103456,19312,1
3,,,N,15,amide,,,3954.9,,,,,,,,103456,19312,1
1,,,H,1,all,,,9000.9,,,,,,,,103457,19312,2
2,,,H,1,all,,,9000.9,,,,,,,,103457,19312,2
3,,,C,13,cali,,,7204,,,,,,,,103457,19312,2
1,,,H,1,all,,,9000.9,,,,,,,,103458,19312,3
2,,,H,1,all,,,9000.9,,,,,,,,103458,19312,3
3,,,C,13,caro,,,7204,,,,,,,,103458,19312,3
1,,,H,1,all,,,8251,,,,,,,,103485,19314,1
2,,,H,1,all,,,8251,,,,,,,,103485,19314,1
3,,,N,15,amide,,,1420,,,,,,,,103485,19314,1
1,,,H,1,all,,,8251,,,,,,,,103486,19314,2
2,,,H,1,all,,,8251,,,,,,,,103486,19314,2
3,,,C,13,cali,,,8304,,,,,,,,103486,19314,2
1,,,H,1,all,,,8251,,,,,,,,103487,19314,3
2,,,H,1,all,,,8251,,,,,,,,103487,19314,3
3,,,C,13,caro,,,8304,,,,,,,,103487,19314,3
1,,,H,1,amide,,,5000,,,,,,,,103698,19327,1
2,,,H,1,all H,,,10000,,,,,,,,103698,19327,1
3,,,N,15,amide,,,2500,,,,,,,,103698,19327,1
1,,,H,1,aliphatic,,,10000,,,,,,,,103699,19327,2
2,,,H,1,all H,,,10000,,,,,,,,103699,19327,2
3,,,C,13,aliphatic,,,5400,,,,,,,,103699,19327,2
1,,,H,1,aromatic,,,5000,,,,,,,,103700,19327,3
2,,,H,1,all H,,,10000,,,,,,,,103700,19327,3
3,,,C,13,aromatic,,,5400,,,,,,,,103700,19327,3
1,,,N,15,N,1,,29,,,,,,,,103732,19328,1
2,,,H,1,H,2,,11.5,,,,,,,,103732,19328,1
3,,,H,1,HN,1,,14,,,,,,,,103732,19328,1
1,,,C,13,C,1,,65,,,,,,,,103733,19328,2
2,,,H,1,H,2,,11.5,,,,,,,,103733,19328,2
3,,,H,1,H,1,,14,,,,,,,,103733,19328,2
1,,,N,15,N,1,,22,,,,,,,,103764,19329,1
2,,,H,1,H,2,,11.4,,,,,,,,103764,19329,1
3,,,H,1,HN,1,,15,,,,,,,,103764,19329,1
1,,,C,13,C,1,,65,,,,,,,,103765,19329,2
2,,,H,1,H,2,,11.5,,,,,,,,103765,19329,2
3,,,H,1,H,1,,15,,,,,,,,103765,19329,2
1,,,N,15,N,1,,,,,,,,,,104511,19376,1
2,,,H,1,H,2,,,,,,,,,,104511,19376,1
3,,,H,1,HN,1,,,,,,,,,,104511,19376,1
1,,,N,15,N,1,,,,,,,,,,104512,19376,2
2,,,H,1,H,2,,,,,,,,,,104512,19376,2
3,,,H,1,HN,1,,,,,,,,,,104512,19376,2
1,,,N,15,15N,,,2513.855,,,,,,,,105048,19404,1
1,,,C,13,13C,,,14085.2879,,,,,,,,105049,19404,2
1,,,C,13,13C,,,6036.99,,,,,,,,105050,19404,3
1,,,H,1,1H,,,4131.6108,,,,,,,,107519,19541,1
2,,,H,1,1H,,,7886.4351,,,,,,,,107519,19541,1
3,,,N,15,15N,,,2702.7029,,,,,,,,107519,19541,1
1,,,H,1,1H,,,9375.0000,,,,,,,,107520,19541,2
2,,,H,1,1H,,,8403.3613,,,,,,,,107520,19541,2
3,,,C,13,13C,,,7925.5000,,,,,,,,107520,19541,2
1,,,H,1,1H,,,4131.6108,,,,,,,,107521,19541,3
2,,,H,1,1H,,,8333.3330,,,,,,,,107521,19541,3
3,,,N,15,15N,,,2272.7271,,,,,,,,107521,19541,3
1,,,H,1,1H,,,2500.0000,,,,,,,,107522,19541,4
2,,,H,1,1H,,,8333.3330,,,,,,,,107522,19541,4
3,,,C,13,13C,,,3225.8059,,,,,,,,107522,19541,4
1,,,H,1,1H,,,10000.0000,,,,,,,,107523,19541,5
2,,,H,1,1H,,,9433.9619,,,,,,,,107523,19541,5
1,,,H,1,1H,,,1875.0000,,,,,,,,107524,19541,6
2,,,H,1,1H,,,7617.5972,,,,,,,,107524,19541,6
3,,,C,13,13C,,,3225.8059,,,,,,,,107524,19541,6
1,,,H,1,1H,,,2500.0000,,,,,,,,107525,19541,7
2,,,H,1,1H,,,6024.0962,,,,,,,,107525,19541,7
3,,,N,15,15N,,,1724.1379,,,,,,,,107525,19541,7
1,,,H,1,1H,,,3001.772,,,,,,,,108950,19615,1
2,,,N,15,15N,,,2066.970,,,,,,,,108950,19615,1
3,,,C,13,13C,,,4835.590,,,,,,,,108950,19615,1
1,,,H,1,1H,,,3000.113,,,,,,,,108951,19615,2
2,,,N,15,15N,,,1702.417,,,,,,,,108951,19615,2
3,,,C,13,13C,,,5128.205,,,,,,,,108951,19615,2
1,,,H,1,1H,,,3000.113,,,,,,,,108952,19615,3
2,,,N,15,15N,,,2066.970,,,,,,,,108952,19615,3
3,,,C,13,13C,,,11312.217,,,,,,,,108952,19615,3
1,,,H,1,1H,,,3000.113,,,,,,,,108953,19615,4
2,,,N,15,15N,,,2066.970,,,,,,,,108953,19615,4
3,,,C,13,13C,,,11312.217,,,,,,,,108953,19615,4
1,,,H,1,1H,,,5103.478,,,,,,,,108954,19615,5
2,,,N,15,15N,,,2066.970,,,,,,,,108954,19615,5
1,,,H,1,,,,,,,,,,,,110147,19684,1
2,,,C,13,,,,,,,,,,,,110147,19684,1
3,,,N,15,,,,,,,,,,,,110147,19684,1
1,,,H,1,,,,,,,,,,,,110148,19684,2
2,,,C,13,,,,,,,,,,,,110148,19684,2
3,,,N,15,,,,,,,,,,,,110148,19684,2
1,,,H,1,,,,,,,,,,,,110149,19684,3
2,,,C,13,,,,,,,,,,,,110149,19684,3
3,,,N,15,,,,,,,,,,,,110149,19684,3
1,,,H,1,amide,,,6.0,ppm,,,,,,,110595,19709,1
2,,,H,1,all,,,12.0,ppm,,,,,,,110595,19709,1
3,,,N,15,all,,,36.8,ppm,,,,,,,110595,19709,1
1,,,H,1,aliphatic,,,12.0,ppm,,,,,,,110596,19709,2
2,,,H,1,all,,,12.0,ppm,,,,,,,110596,19709,2
3,,,C,13,aliphatic,,,44.0,ppm,,,,,,,110596,19709,2
1,,,H,1,aromatic,,,6.0,ppm,,,,,,,110597,19709,3
2,,,H,1,all,,,12.0,ppm,,,,,,,110597,19709,3
3,,,C,13,aromatic,,,44.0,ppm,,,,,,,110597,19709,3
1,,,H,1,1H,,,5000.0000000,,,,,,,,114581,19952,1
2,,,C,13,13C,,,12066.7998047,,,,,,,,114581,19952,1
3,,,N,15,15N,,,2000.0000000,,,,,,,,114581,19952,1
1,,,H,1,1H,,,5000.00000000,,,,,,,,114582,19952,2
2,,,C,13,13C,,,3017.10009766,,,,,,,,114582,19952,2
3,,,N,15,15N,,,2000.00000000,,,,,,,,114582,19952,2
1,,,N,15,15N,,,2000.0,,,,,,,,114583,19952,3
2,,,H,1,1H,,,10000.0,,,,,,,,114583,19952,3
1,,,H,1,1H,,,5000.0,,,,,,,,114584,19952,4
2,,,H,1,1H,,,10000.0,,,,,,,,114584,19952,4
3,,,N,15,15N,,,2000.0,,,,,,,,114584,19952,4
2,,,H,1,1H,,,8000,,,,,,,,115416,20001,1
2,,,H,1,H,,,6000,,,,,,,,116397,20051,1
1,,,H,1,All proton,,,10,,,,,,,,116948,20082,1
2,,,H,1,All proton,,,12,,,,,,,,116948,20082,1
1,,,H,1,all proton,,,10,,,,,,,,116949,20082,2
2,,,H,1,all proton,,,12,,,,,,,,116949,20082,2
1,,,H,1,Amide,,,6,,,,,,,,116950,20082,3
2,,,N,15,All,,,32,,,,,,,,116950,20082,3
1,,,H,1,all proton,,,12,,,,,,,,116951,20082,4
2,,,C,13,all carbon,,,80,,,,,,,,116951,20082,4
2,,,H,1,H,,,6000,,,,,,,,117245,20103,1
2,,,H,1,H,,,6000,,,,,,,,117265,20104,1
2,,,Proton,1,H1,1,,9002.9259,,,,,,,,117355,20110,1
2,,,H,1,H,,,10000,,,,,,,,117375,20111,1
2,,,N,15,HN,,,2700,,,,,,,,117375,20111,1
2,,,H,1,2k,,,10000,,,,,,,,117376,20111,2
1,,,H,1,from -1 to 11 ppm,,,7211.539,,,,,,,,118147,21000,1
1,,,N,15,HN,,,31,ppm,,,,,,,121611,25018,1
2,,,H,1,H,,,14,ppm,,,,,,,121611,25018,1
3,,,H,1,HN,,,14,ppm,,,,,,,121611,25018,1
1,,,C,13,13C,,,70,ppm,,,,,,,121612,25018,2
2,,,H,1,H,,,14,ppm,,,,,,,121612,25018,2
3,,,H,1,H,,,14,ppm,,,,,,,121612,25018,2
1,,,C,13,13C-arom,,,30,ppm,,,,,,,121613,25018,3
2,,,H,1,H,,,13,ppm,,,,,,,121613,25018,3
3,,,H,1,H,,,14,ppm,,,,,,,121613,25018,3
1,,,H,1,H,,,6578.9,Hz,,,,,,,122313,25062,1
2,,,H,1,H,,,6578.9,Hz,,,,,,,122313,25062,1
3,,,N,15,HN,,,1942,Hz,,,,,,,122313,25062,1
1,,,H,1,H,,,6578.9,Hz,,,,,,,122314,25062,2
2,,,H,1,H,,,6578.9,Hz,,,,,,,122314,25062,2
3,,,C,13,aliphatic 13C,,,6630.2,Hz,,,,,,,122314,25062,2
1,,,H,1,H,,,6578.9,Hz,,,,,,,122315,25062,3
2,,,H,1,H,,,6578.9,Hz,,,,,,,122315,25062,3
3,,,C,13,aromatic 13C,,,6630.2,Hz,,,,,,,122315,25062,3
1,,,H,1,1H,,,4806.519,Hz,,,,,,,122510,25071,1
2,,,H,1,1H,,,8800.000,Hz,,,,,,,122510,25071,1
3,,,N,15,1H,,,1700.030,Hz,,,,,,,122510,25071,1
1,,,H,1,1H,,,6799.565,Hz,,,,,,,122511,25071,2
2,,,H,1,1H,,,8799.912,Hz,,,,,,,122511,25071,2
3,,,C,13,1H,,,12500.00,Hz,,,,,,,122511,25071,2
1,,,N,15,N,,,31,ppm,,,,,,,123976,25165,1
2,,,H,1,H,,,14,ppm,,,,,,,123976,25165,1
3,,,H,1,HN,,,14,ppm,,,,,,,123976,25165,1
1,,,C,13,C,,,70,ppm,,,,,,,123977,25165,2
2,,,H,1,H,,,14,ppm,,,,,,,123977,25165,2
3,,,H,1,HN,,,14,ppm,,,,,,,123977,25165,2
1,,,C,13,C,,,30,ppm,,,,,,,123978,25165,3
2,,,H,1,H,,,13,ppm,,,,,,,123978,25165,3
3,,,H,1,HN,,,14,ppm,,,,,,,123978,25165,3
1,,,N,15,15N,,,3101.73706055,,,,,,,,124037,25168,1
2,,,H,1,1H,,,3403.37353516,,,,,,,,124037,25168,1
1,,,H,1,1H,,,2162.05297852,,,,,,,,124038,25168,2
2,,,C,13,13C,,,2717.39111328,,,,,,,,124038,25168,2
3,,,N,15,15N,,,1885.36999512,,,,,,,,124038,25168,2
1,,,H,1,1H,,,2162.05297852,,,,,,,,124039,25168,3
2,,,C,13,13C,,,2717.39111328,,,,,,,,124039,25168,3
3,,,N,15,15N,,,1885.36999512,,,,,,,,124039,25168,3
1,,,H,1,1H,,,2165.57421875,,,,,,,,124040,25168,4
2,,,C,13,13C,,,5279.83105469,,,,,,,,124040,25168,4
3,,,N,15,15N,,,1885.36999512,,,,,,,,124040,25168,4
1,,,H,1,1H,,,2162.05297852,,,,,,,,124041,25168,5
2,,,C,13,13C,,,9652.50976562,,,,,,,,124041,25168,5
3,,,N,15,15N,,,1885.36999512,,,,,,,,124041,25168,5
1,,,H,1,1H,,,2162.05297852,,,,,,,,124042,25168,6
2,,,C,13,13C,,,9652.50976562,,,,,,,,124042,25168,6
3,,,N,15,15N,,,1885.36999512,,,,,,,,124042,25168,6
1,,,H,1,1H,,,2162.05297852,,,,,,,,124043,25168,7
2,,,C,13,13C,,,11312.21679690,,,,,,,,124043,25168,7
3,,,N,15,15N,,,2128.56494141,,,,,,,,124043,25168,7
1,,,H,1,1H,,,4208.75390625,,,,,,,,124044,25168,8
2,,,H,1,1H,,,8417.50781250,,,,,,,,124044,25168,8
3,,,C,13,13C,,,11312.21679690,,,,,,,,124044,25168,8
1,,,H,1,1H,,,2162.05297852,,,,,,,,124045,25168,9
2,,,H,1,1H,,,9615.38476562,,,,,,,,124045,25168,9
3,,,N,15,15N,,,2128.56494141,,,,,,,,124045,25168,9
1,,,H,1,1H,,,5580.357,Hz,,,,,,,126528,25312,1
2,,,H,1,1H,,,11160.714,Hz,,,,,,,126528,25312,1
3,,,N,15,15N,,,1702.417,Hz,,,,,,,126528,25312,1
1,,,H,1,1H,,,9615.385,Hz,,,,,,,126529,25312,2
2,,,H,1,1H,,,9596.929,Hz,,,,,,,126529,25312,2
1,,,H,1,1H,,,4904.611,Hz,,,,,,,126530,25312,3
2,,,H,1,1H,,,11160.714,Hz,,,,,,,126530,25312,3
3,,,N,15,15N,,,1702.417,Hz,,,,,,,126530,25312,3
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126531,25312,4
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126531,25312,4
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126532,25312,5
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126532,25312,5
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126533,25312,6
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126533,25312,6
3,,,H,1,1H,,,8401.859,Hz,,,,,,,126533,25312,6
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126534,25312,7
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126534,25312,7
3,,,H,1,1H,,,8401.859,Hz,,,,,,,126534,25312,7
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126535,25312,8
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126535,25312,8
1,,,H,1,1H,,,5000.000,Hz,,,,,,,126536,25312,9
2,,,N,15,15N,,,1277.175,Hz,,,,,,,126536,25312,9
1,,,H,1,1H,,,5634.50878906,,,,,,,,126966,25336,1
2,,,N,15,15N,,,3241.00000000,,,,,,,,126966,25336,1
1,,,H,1,1H,,,4412.32177734,,,,,,,,126967,25336,2
2,,,C,13,13C,,,12061.96582030,,,,,,,,126967,25336,2
3,,,N,15,15N,,,3241.00000000,,,,,,,,126967,25336,2
1,,,H,1,1H,,,4402.44335938,,,,,,,,126968,25336,3
2,,,C,13,13C,,,16084.63085940,,,,,,,,126968,25336,3
3,,,N,15,15N,,,2430.28100586,,,,,,,,126968,25336,3
1,,,H,1,1H,,,3301.83251953,,,,,,,,126969,25336,4
2,,,C,13,13C,,,4524.11181641,,,,,,,,126969,25336,4
3,,,N,15,15N,,,1944.29602051,,,,,,,,126969,25336,4
1,,,H,1,1H,,,4398.9453125,,,,,,,,126987,25337,1
2,,,C,13,13C,,,16083.1425781,,,,,,,,126987,25337,1
3,,,N,15,15N,,,3241.0000000,,,,,,,,126987,25337,1
1,,,H,1,1H,,,4398.9453125,,,,,,,,126988,25337,2
2,,,C,13,13C,,,16083.1425781,,,,,,,,126988,25337,2
3,,,N,15,15N,,,3241.0000000,,,,,,,,126988,25337,2
1,,,H,1,1H,,,5630.64990234,,,,,,,,126989,25337,3
2,,,N,15,15N,,,3241.00000000,,,,,,,,126989,25337,3
1,,,H,1,1H,,,3299.15795898,,,,,,,,126990,25337,4
2,,,C,13,13C,,,4520.24609375,,,,,,,,126990,25337,4
3,,,N,15,15N,,,2199.97802734,,,,,,,,126990,25337,4
1,,,H,1,1H,,,4403.25048828,,,,,,,,127007,25338,1
2,,,C,13,13C,,,12061.37695310,,,,,,,,127007,25338,1
3,,,N,15,15N,,,2916.30200195,,,,,,,,127007,25338,1
1,,,H,1,1H,,,4403.25048828,,,,,,,,127008,25338,2
2,,,C,13,13C,,,12061.37695310,,,,,,,,127008,25338,2
3,,,N,15,15N,,,2916.69995117,,,,,,,,127008,25338,2
1,,,H,1,1H,,,4637.58203125,,,,,,,,127009,25338,3
2,,,N,15,15N,,,2916.29589844,,,,,,,,127009,25338,3
1,,,H,1,1H,,,6745.80419922,,,,,,,,127026,25339,1
2,,,N,15,15N,,,2985.96606445,,,,,,,,127026,25339,1
1,,,H,1,1H,,,5855.12353516,,,,,,,,127027,25339,2
2,,,H,1,1H,,,11000.00000000,,,,,,,,127027,25339,2
3,,,N,15,15N,,,2454.43896484,,,,,,,,127027,25339,2
1,,,H,1,1H,,,6745.80420000,,,,,,,,127044,25340,1
2,,,N,15,15N,,,3000.07495117,,,,,,,,127044,25340,1
1,,,H,1,1H,,,4403.25048828,,,,,,,,127045,25340,2
2,,,C,13,13C,,,16084.63183590,,,,,,,,127045,25340,2
3,,,N,15,15N,,,2916.30200195,,,,,,,,127045,25340,2
1,,,H,1,1H,,,4403.25048828,,,,,,,,127046,25340,3
2,,,C,13,13C,,,16084.63085940,,,,,,,,127046,25340,3
3,,,N,15,15N,,,2916.69995117,,,,,,,,127046,25340,3
1,,,H,1,1H,,,4398.93017578,,,,,,,,127063,25341,1
2,,,C,13,13C,,,16082.23242190,,,,,,,,127063,25341,1
3,,,N,15,15N,,,2950.10009766,,,,,,,,127063,25341,1
1,,,H,1,1H,,,4398.93017578,,,,,,,,127064,25341,2
2,,,C,13,13C,,,12999.67480470,,,,,,,,127064,25341,2
3,,,N,15,15N,,,2950.10009766,,,,,,,,127064,25341,2
1,,,H,1,1H,,,4398.93017578,,,,,,,,127065,25341,3
2,,,C,13,13C,,,6030.78613281,,,,,,,,127065,25341,3
3,,,N,15,15N,,,2950.10009766,,,,,,,,127065,25341,3
1,,,H,1,1H,,,5110.90917969,,,,,,,,127066,25341,4
2,,,N,15,15N,,,3000.00000000,,,,,,,,127066,25341,4
1,,,N,15,15N,,,1824.56799316,Hz,,,,,,,127604,25372,1
2,,,H,1,1H,,,4807.69238281,Hz,,,,,,,127604,25372,1
1,,,H,1,1H,,,7211.53857422,Hz,,,,,,,127605,25372,2
2,,,H,1,1H,,,11695.90625000,Hz,,,,,,,127605,25372,2
3,,,N,15,15N,,,2006.82299805,Hz,,,,,,,127605,25372,2
1,,,C,13,13C,,,12316.0087891,Hz,,,,,,,127606,25372,3
2,,,H,1,1H,,,11160.7138672,Hz,,,,,,,127606,25372,3
1,,,H,1,1H,,,11160.71386720,Hz,,,,,,,127607,25372,4
2,,,H,1,1H,,,6996.67675781,Hz,,,,,,,127607,25372,4
3,,,C,13,13C,,,11612.71582030,Hz,,,,,,,127607,25372,4
1,,,H,1,1H,,,10416.66666670,Hz,,,,,,,127608,25372,5
2,,,C,13,13C,,,3419.97264022,Hz,,,,,,,127608,25372,5
3,,,C,13,Aliphatic,,,66,ppm,,,,,,,128405,25421,1
3,,,C,13,Aromatic,,,34,ppm,,,,,,,128406,25421,2
3,,,N,15,NH,,,24,ppm,,,,,,,128407,25421,3
2,,,H,1,HA,,,16,ppm,,,,,HA,,130588,25537,1
2,,,H,1,HA,,,16,ppm,,,,,HA,,130589,25537,2
1,,,H,1,1H,,,5000.0000000,,,,,,,,131403,25587,1
2,,,C,13,13C,,,12066.7666016,,,,,,,,131403,25587,1
3,,,N,15,15N,,,2000.0000000,,,,,,,,131403,25587,1
1,,,H,1,1H,,,5000.00000000,,,,,,,,131404,25587,2
2,,,C,13,13C,,,3017.10009766,,,,,,,,131404,25587,2
3,,,N,15,15N,,,2000.00000000,,,,,,,,131404,25587,2
1,,,H,1,1H,,,5000.0,,,,,,,,131405,25587,3
2,,,H,1,1H,,,10000.0,,,,,,,,131405,25587,3
3,,,N,15,15N,,,2000.0,,,,,,,,131405,25587,3
1,,,H,1,1H,,,10000.0,,,,,,,,131406,25587,4
2,,,H,1,1H,,,10000.0,,,,,,,,131406,25587,4
3,,,N,15,15N,,,2000.0,,,,,,,,131406,25587,4
1,,,H,1,1H,,,2700.1953125,,,,,,,,131407,25587,5
2,,,N,15,15N,,,2000.0000000,,,,,,,,131407,25587,5
1,,,H,1,1H,,,5000.0000000,,,,,,,,131408,25587,6
2,,,C,13,13C,,,12066.7666016,,,,,,,,131408,25587,6
3,,,N,15,15N,,,2000.0000000,,,,,,,,131408,25587,6
1,,,H,1,1H,,,5000.0000000,,,,,,,,131409,25587,7
2,,,C,13,13C,,,12065.2226562,,,,,,,,131409,25587,7
3,,,N,15,15N,,,2000.0000000,,,,,,,,131409,25587,7
1,,,H,1,1H,,,10000.0000000,,,,,,,,131410,25587,8
2,,,H,1,1H,,,10000.0000000,,,,,,,,131410,25587,8
3,,,C,13,13C,,,12066.3652344,,,,,,,,131410,25587,8
1,,,H,1,1H,,,10000.0000000,,,,,,,,131411,25587,9
2,,,H,1,1H,,,10000.0000000,,,,,,,,131411,25587,9
3,,,C,13,13C,,,12066.3652344,,,,,,,,131411,25587,9
1,,,H,1,1H,,,4204.1015625,,,,,,,,131412,25587,10
2,,,C,13,13C,,,21116.8437500,,,,,,,,131412,25587,10
1,,,H,1,1H,,,10000.0000000,,,,,,,,131413,25587,11
2,,,H,1,1H,,,10000.0000000,,,,,,,,131413,25587,11
3,,,C,13,13C,,,12066.3652344,,,,,,,,131413,25587,11
1,,,N,15,amide,,,31,ppm,,,,,,,131816,25611,1
1,,,C,13,amide,,,70,ppm,,,,,,,131817,25611,2
1,,,N,15,amide,,,31,ppm,,,,,,,131848,25612,1
1,,,C,13,C,,,70,ppm,,,,,,,131849,25612,2
1,,,H,1,1H,,,6148.35791016,Hz,,,,,,,132630,25658,1
2,,,C,13,13C,,,16025.64062500,Hz,,,,,,,132630,25658,1
1,,,H,1,1H,,,4471.56933594,Hz,,,,,,,132631,25658,2
2,,,N,15,15N,,,3467.40600586,Hz,,,,,,,132631,25658,2
1,,,H,1,1H,,,4259.19238281,Hz,,,,,,,132632,25658,3
2,,,C,13,13C,,,10683.76074220,Hz,,,,,,,132632,25658,3
1,,,H,1,1H,,,4467.25390625,Hz,,,,,,,132633,25658,4
2,,,H,1,1H,,,9505.70312500,Hz,,,,,,,132633,25658,4
3,,,N,15,15N,,,3467.40600586,Hz,,,,,,,132633,25658,4
1,,,H,1,1H,,,5952.38085938,Hz,,,,,,,132634,25658,5
2,,,H,1,1H,,,9345.79394531,Hz,,,,,,,132634,25658,5
3,,,C,13,13C,,,16025.64062500,Hz,,,,,,,132634,25658,5
1,,,N,15,amide,,,31,ppm,,,,,,,132749,25662,1
1,,,C,13,13C,,,70,ppm,,,,,,,132750,25662,2
1,,,N,15,amide,,,31,ppm,,,,,,,132799,25664,1
1,,,H,1,1H,,,4169.17089844,,,,,,,,132820,25665,1
2,,,N,15,15N,,,2595.20507812,,,,,,,,132820,25665,1
3,,,C,13,13C,,,12879.18457030,,,,,,,,132820,25665,1
1,,,H,1,1H,,,4807.69238281,,,,,,,,132821,25665,2
2,,,N,15,15N,,,2595.20507812,,,,,,,,132821,25665,2
1,,,H,1,1H,,,4169.17041016,,,,,,,,132822,25665,3
2,,,N,15,15N,,,2595.20410156,,,,,,,,132822,25665,3
3,,,C,13,13C,,,4427.78613281,,,,,,,,132822,25665,3
1,,,H,1,1H,,,4169.17089844,,,,,,,,132823,25665,4
2,,,N,15,15N,,,2595.20507812,,,,,,,,132823,25665,4
3,,,C,13,13C,,,12879.18457030,,,,,,,,132823,25665,4
1,,,H,1,1H,,,4169.17089844,,,,,,,,132824,25665,5
2,,,N,15,15N,,,2595.20507812,,,,,,,,132824,25665,5
3,,,C,13,13C,,,7043.34619141,,,,,,,,132824,25665,5
1,,,H,1,1H,,,4169.17089844,,,,,,,,132825,25665,6
2,,,N,15,15N,,,2595.20507812,,,,,,,,132825,25665,6
3,,,C,13,13C,,,4427.78613281,,,,,,,,132825,25665,6
1,,,H,1,1H,,,4169.17089844,,,,,,,,132826,25665,7
2,,,N,15,15N,,,2595.20507812,,,,,,,,132826,25665,7
3,,,C,13,13C,,,7043.34619141,,,,,,,,132826,25665,7
1,,,N,15,amide,,,31,ppm,,,,,,,132852,25666,1
1,,,C,13,13C,,,70,ppm,,,,,,,132853,25666,2
1,,,H,1,1H,,,5580.35693359,Hz,,,,,,,133186,25684,1
2,,,H,1,1H,,,8396.57910156,Hz,,,,,,,133186,25684,1
3,,,N,15,15N,,,1772.50000000,Hz,,,,,,,133186,25684,1
1,,,H,1,1H,,,5580.35693359,Hz,,,,,,,133187,25684,2
2,,,H,1,1H,,,8396.57910156,Hz,,,,,,,133187,25684,2
3,,,N,15,15N,,,1772.50000000,Hz,,,,,,,133187,25684,2
1,,,H,1,1H,,,5580.35693359,Hz,,,,,,,133188,25684,3
2,,,H,1,1H,,,8396.57910156,Hz,,,,,,,133188,25684,3
3,,,N,15,15N,,,1772.50000000,Hz,,,,,,,133188,25684,3
1,,,H,1,1H,,,12626.26269530,Hz,,,,,,,133189,25684,4
2,,,C,13,13C,,,13586.95703120,Hz,,,,,,,133189,25684,4
3,,,H,1,1H,,,9000.90039062,Hz,,,,,,,133189,25684,4
1,,,H,1,1H,,,11718.75,Hz,,,,,,,133190,25684,5
2,,,H,1,1H,,,11718.75,Hz,,,,,,,133190,25684,5
1,,,H,1,1H,,,11718.75,Hz,,,,,,,133191,25684,6
2,,,H,1,1H,,,11718.75,Hz,,,,,,,133191,25684,6
1,,,H,1,1H,,,11718.75,Hz,,,,,,,133192,25684,7
2,,,H,1,1H,,,11718.75,Hz,,,,,,,133192,25684,7
1,,,H,1,1H,,,11718.75,Hz,,,,,,,133193,25684,8
2,,,H,1,1H,,,11718.75,Hz,,,,,,,133193,25684,8
1,,,H,1,1H,,,11718.75,Hz,,,,,,,133194,25684,9
2,,,H,1,1H,,,11718.75,Hz,,,,,,,133194,25684,9
1,,,H,1,1H,,,5580.35693359,Hz,,,,,,,133195,25684,10
2,,,N,15,15N,,,1772.53698730,Hz,,,,,,,133195,25684,10
1,,,H,1,1H,,,10000.000,Hz,,,,,,,135948,25839,1
2,,,N,15,15N,,,1538.694,Hz,,,,,,,135948,25839,1
1,,,H,1,1H,,,10000.000,Hz,,,,,,,135949,25839,2
2,,,N,15,15N,,,2128.623,Hz,,,,,,,135949,25839,2
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135950,25839,3
2,,,C,13,13C,,,3333.256,Hz,,,,,,,135950,25839,3
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135950,25839,3
1,,,H,1,1H,,,10000.000,Hz,,,,,,,135951,25839,4
2,,,C,13,13C,,,11318.152,Hz,,,,,,,135951,25839,4
3,,,N,15,15N,,,2189.445,Hz,,,,,,,135951,25839,4
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135952,25839,5
2,,,C,13,13C,,,3333.256,Hz,,,,,,,135952,25839,5
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135952,25839,5
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135953,25839,6
2,,,C,13,13C,,,11320.269,Hz,,,,,,,135953,25839,6
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135953,25839,6
1,,,H,1,1H,,,4375.000,Hz,,,,,,,135954,25839,7
2,,,C,13,13C,,,11318.152,Hz,,,,,,,135954,25839,7
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135954,25839,7
1,,,H,1,1H,,,4375.000,Hz,,,,,,,135955,25839,8
2,,,H,1,1H,,,8401.859,Hz,,,,,,,135955,25839,8
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135955,25839,8
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135956,25839,9
2,,,H,1,1H,,,7000.000,Hz,,,,,,,135956,25839,9
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135956,25839,9
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135957,25839,10
2,,,H,1,1H,,,7000.000,Hz,,,,,,,135957,25839,10
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135957,25839,10
1,,,H,1,1H,,,5625.000,Hz,,,,,,,135958,25839,11
2,,,H,1,1H,,,7600.000,Hz,,,,,,,135958,25839,11
3,,,C,13,13C,,,6036.268,Hz,,,,,,,135958,25839,11
1,,,H,1,1H,,,10000.00,Hz,,,,,,,135959,25839,12
2,,,C,13,13C,,,6036.51,Hz,,,,,,,135959,25839,12
1,,,H,1,1H,,,10000.00,Hz,,,,,,,135960,25839,13
2,,,C,13,13C,,,6036.51,Hz,,,,,,,135960,25839,13
3,,,H,1,1H,,,7600.00,Hz,,,,,,,135960,25839,13
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135961,25839,14
2,,,C,13,13C,,,11318.152,Hz,,,,,,,135961,25839,14
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135961,25839,14
1,,,H,1,1H,,,5000.000,Hz,,,,,,,135962,25839,15
2,,,H,1,1H,,,5000.000,Hz,,,,,,,135962,25839,15
3,,,N,15,15N,,,1538.694,Hz,,,,,,,135962,25839,15
1,,,H,1,1H,,,10000.00,Hz,,,,,,,135963,25839,16
2,,,C,13,13C,,,5999.86,Hz,,,,,,,135963,25839,16
1,,,H,1,1H,,,10000.00,Hz,,,,,,,135964,25839,17
2,,,C,13,13C,,,5999.86,Hz,,,,,,,135964,25839,17
1,,,H,1,1H,,,4375.000,Hz,,,,,,,135965,25839,18
2,,,C,13,13C,,,6036.837,Hz,,,,,,,135965,25839,18
1,,,H,1,amide,,,5.4968,ppm,,,,,,,136119,25850,1
2,,,H,1,all H,,,10.9936,ppm,,,,,,,136119,25850,1
3,,,N,15,amide,,,24.1950,ppm,,,,,,,136119,25850,1
1,,,H,1,aliphatic,,,10.9936,ppm,,,,,,,136120,25850,2
2,,,H,1,all H,,,10.9936,ppm,,,,,,,136120,25850,2
3,,,C,13,alipahtic,,,44.0066,ppm,,,,,,,136120,25850,2
1,,,H,1,aromatic,,,5.4968,ppm,,,,,,,136121,25850,3
2,,,H,1,all H,,,10.9936,ppm,,,,,,,136121,25850,3
3,,,C,13,aromatic,,,44.0066,ppm,,,,,,,136121,25850,3
1,,,H,1,amide,,,5.4926,ppm,,,,,,,136449,25868,1
2,,,N,15,amide,,,26.2000,ppm,,,,,,,136449,25868,1
3,,,H,1,all H,,,10.9996,ppm,,,,,,,136449,25868,1
1,,,H,1,aliphatic,,,10.9851,ppm,,,,,,,136450,25868,2
2,,,C,13,aliphatic,,,44.0092,ppm,,,,,,,136450,25868,2
3,,,H,1,all H,,,10.9996,ppm,,,,,,,136450,25868,2
1,,,H,1,aromatic,,,5.4926,ppm,,,,,,,136451,25868,3
2,,,C,13,aromatic,,,44.0092,ppm,,,,,,,136451,25868,3
3,,,H,1,all H,,,10.9996,ppm,,,,,,,136451,25868,3
1,,,H,1,1H,,,10000.0,Hz,,,,,,,137860,25945,1
2,,,N,15,15N,,,2000.0,Hz,,,,,,,137860,25945,1
1,,,H,1,1H,,,4006.410256,Hz,,,,,,,137861,25945,2
2,,,C,13,13C,,,3654.970760,Hz,,,,,,,137861,25945,2
3,,,N,15,15N,,,815.713900,Hz,,,,,,,137861,25945,2
1,,,H,1,1H,,,4006.410256,Hz,,,,,,,137862,25945,3
2,,,C,13,13C,,,3654.970760,Hz,,,,,,,137862,25945,3
3,,,N,15,15N,,,815.713900,Hz,,,,,,,137862,25945,3
1,,,H,1,1H,,,3521.260000,Hz,,,,,,,137863,25945,4
2,,,C,13,13C,,,8333.333334,Hz,,,,,,,137863,25945,4
3,,,N,15,15N,,,815.713900,Hz,,,,,,,137863,25945,4
1,,,H,1,1H,,,3521.2600000,Hz,,,,,,,137864,25945,5
2,,,C,13,13C,,,8333.3333334,Hz,,,,,,,137864,25945,5
3,,,N,15,15N,,,815.7139000,Hz,,,,,,,137864,25945,5
1,,,H,1,1H,,,4006.41000,Hz,,,,,,,137865,25945,6
2,,,C,13,13C,,,1666.66667,Hz,,,,,,,137865,25945,6
3,,,N,15,15N,,,815.71390,Hz,,,,,,,137865,25945,6
1,,,H,1,1H,,,5800.4640,Hz,,,,,,,137866,25945,7
2,,,H,1,1H,,,10000.0000,Hz,,,,,,,137866,25945,7
3,,,C,13,13C,,,5145.7799,Hz,,,,,,,137866,25945,7
1,,,H,1,1H,,,10000.0000,Hz,,,,,,,137867,25945,8
2,,,C,13,13C,,,11990.4077,Hz,,,,,,,137867,25945,8
1,,,H,1,1H,,,10000.00000,Hz,,,,,,,137868,25945,9
2,,,H,1,1H,,,7204.61095,Hz,,,,,,,137868,25945,9
3,,,C,13,13C,,,5145.77990,Hz,,,,,,,137868,25945,9
1,,,H,1,1H,,,4394.3200,Hz,,,,,,,137869,25945,10
2,,,H,1,1H,,,5555.5550,Hz,,,,,,,137869,25945,10
3,,,N,15,15N,,,815.7139,Hz,,,,,,,137869,25945,10
1,,,H,1,1H,,,3906.25000000,,,,,,,,138656,25993,1
2,,,N,15,15N,,,2188.24804688,,,,,,,,138656,25993,1
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2,,,H,1,1H,,,9615.385,,,,,,,,138657,25993,2
3,,,N,15,15N,,,2188.244,,,,,,,,138657,25993,2
1,,,H,1,1H,,,4807.692,,,,,,,,138658,25993,3
2,,,H,1,1H,,,9596.929,,,,,,,,138658,25993,3
3,,,N,15,15N,,,2188.244,,,,,,,,138658,25993,3
1,,,H,1,1H,,,3305.289,,,,,,,,138659,25993,4
2,,,C,13,13C,,,3921.787,,,,,,,,138659,25993,4
3,,,N,15,15N,,,2188.304,,,,,,,,138659,25993,4
1,,,H,1,1H,,,3305.289,,,,,,,,138660,25993,5
2,,,C,13,13C,,,10560.400,,,,,,,,138660,25993,5
3,,,N,15,15N,,,2188.304,,,,,,,,138660,25993,5
1,,,H,1,1H,,,3305.289,,,,,,,,138661,25993,6
2,,,C,13,13C,,,10560.400,,,,,,,,138661,25993,6
3,,,N,15,15N,,,2188.304,,,,,,,,138661,25993,6
1,,,H,1,1H,,,3305.289,,,,,,,,138662,25993,7
2,,,C,13,13C,,,10558.658,,,,,,,,138662,25993,7
3,,,N,15,15N,,,2188.244,,,,,,,,138662,25993,7
1,,,H,1,1H,,,3305.289,,,,,,,,138663,25993,8
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3,,,N,15,15N,,,2188.244,,,,,,,,138663,25993,8
1,,,H,1,1H,,,3305.289,,,,,,,,138664,25993,9
2,,,H,1,1H,,,9615.400,,,,,,,,138664,25993,9
3,,,N,15,15N,,,2188.244,,,,,,,,138664,25993,9
1,,,H,1,1H,,,1969.13422131,,,,,,,,138884,26002,1
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1,,,H,1,1H,,,5108.17307692,,,,,,,,138885,26002,2
2,,,C,13,13C,,,10559.38912640,,,,,,,,138885,26002,2
1,,,H,1,1H,,,1427.28365385,,,,,,,,138886,26002,3
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1,,,H,1,1H,,,2929.6875000,,,,,,,,138887,26002,4
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1,,,H,1,1H,,,1874.21085859,,,,,,,,138888,26002,5
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3,,,C,13,13C,,,3748.60000790,,,,,,,,138889,26002,6
1,,,H,1,1H,,,1874.21085859,,,,,,,,138890,26002,7
2,,,N,15,15N,,,1215.88081936,,,,,,,,138890,26002,7
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1,,,H,1,1H,,,1874.21085859,,,,,,,,138891,26002,8
2,,,N,15,15N,,,1215.88081936,,,,,,,,138891,26002,8
3,,,C,13,13C,,,10559.38912640,,,,,,,,138891,26002,8
1,,,H,1,1H,,,3156.56565657,,,,,,,,138892,26002,9
2,,,C,13,13C,,,10559.38912640,,,,,,,,138892,26002,9
3,,,H,1,1H,,,3599.37493498,,,,,,,,138892,26002,9
1,,,H,1,1H,,,6147.54098361,,,,,,,,138893,26002,10
2,,,H,1,1H,,,6148.93216214,,,,,,,,138893,26002,10
1,,,H,1,1H,,,6147.54098361,,,,,,,,138894,26002,11
2,,,H,1,1H,,,6148.93216214,,,,,,,,138894,26002,11
1,,,H,1,1H,,,2305.32786885,,,,,,,,138895,26002,12
2,,,N,15,15N,,,1763.01969613,,,,,,,,138895,26002,12
3,,,H,1,1H,,,6148.93215111,,,,,,,,138895,26002,12
1,,,H,1,1H,,,1969.13422131,,,,,,,,138896,26002,13
2,,,N,15,15N,,,1763.01969613,,,,,,,,138896,26002,13
1,,,H,1,1H,,,2959.28030303,,,,,,,,138897,26002,14
2,,,C,13,13C,,,10559.38912640,,,,,,,,138897,26002,14
3,,,H,1,1H,,,6298.90611732,,,,,,,,138897,26002,14
1,,,H,1,1H,,,1972.85353535,,,,,,,,138898,26002,15
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3,,,H,1,1H,,,6298.90611732,,,,,,,,138898,26002,15
1,,,H,1,1H,,,887.784090909,,,,,,,,138899,26002,16
2,,,C,13,13C,,,10559.389126400,,,,,,,,138899,26002,16
3,,,H,1,1H,,,6298.906117320,,,,,,,,138899,26002,16
1,,,H,1,1H,,,1953.12500000,,,,,,,,138924,26003,1
2,,,N,15,15N,,,1580.64111404,,,,,,,,138924,26003,1
1,,,H,1,1H,,,1953.12500000,,,,,,,,138925,26003,2
2,,,N,15,15N,,,3039.68685176,,,,,,,,138925,26003,2
1,,,H,1,1H,,,5258.41346154,,,,,,,,138926,26003,3
2,,,C,13,13C,,,10559.38912640,,,,,,,,138926,26003,3
1,,,H,1,1H,,,1427.28365385,,,,,,,,138927,26003,4
2,,,C,13,13C,,,4525.86202205,,,,,,,,138927,26003,4
1,,,H,1,1H,,,3004.80769231,,,,,,,,138928,26003,5
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1,,,H,1,1H,,,2092.63392857,,,,,,,,138929,26003,6
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1,,,H,1,1H,,,2092.63392857,,,,,,,,138930,26003,7
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3,,,C,13,13C,,,3749.83116560,,,,,,,,138930,26003,7
1,,,H,1,1H,,,2092.63392857,,,,,,,,138931,26003,8
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3,,,C,13,13C,,,10559.38912640,,,,,,,,138931,26003,8
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3,,,C,13,13C,,,10559.38912640,,,,,,,,138932,26003,9
1,,,H,1,1H,,,6602.11267606,,,,,,,,138933,26003,10
2,,,H,1,1H,,,6598.85404750,,,,,,,,138933,26003,10
1,,,H,1,1H,,,6602.11267606,,,,,,,,138934,26003,11
2,,,H,1,1H,,,6598.85404750,,,,,,,,138934,26003,11
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1,,,H,1,1H,,,2991.58230634,,,,,,,,138936,26003,13
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1,,,H,1,1H,,,2063.16021127,,,,,,,,138937,26003,14
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3,,,H,1,1H,,,6598.85404746,,,,,,,,138937,26003,14
2,,,N,15,N,,,9343.17,,,,,,,,251488,6693,2
1,,,H,1,1H,,,2063.16021127,,,,,,,,138938,26003,15
2,,,N,15,15N,,,5000.00000000,,,,,,,,138938,26003,15
3,,,H,1,1H,,,6598.85404746,,,,,,,,138938,26003,15
1,,,H,1,1H,,,3985.96938776,,,,,,,,138939,26003,16
2,,,N,15,15N,,,3039.71116641,,,,,,,,138939,26003,16
1,,,H,1,1H,,,9868.42105263,,,,,,,,138940,26003,17
2,,,H,1,1H,,,9868.40622963,,,,,,,,138940,26003,17
1,,,H,1,1H,,,9868.42105263,,,,,,,,138941,26003,18
2,,,H,1,1H,,,9868.40622963,,,,,,,,138941,26003,18
1,,,H,1,1H,,,9868.42105263,,,,,,,,138942,26003,19
2,,,H,1,1H,,,9868.40622963,,,,,,,,138942,26003,19
1,,,H,1,1H,,,2092.63392857,,,,,,,,138967,26004,1
2,,,N,15,15N,,,1250.00000000,,,,,,,,138967,26004,1
3,,,C,13,13C,,,3000.00000000,,,,,,,,138967,26004,1
1,,,H,1,1H,,,2092.63392857,,,,,,,,138968,26004,2
2,,,N,15,15N,,,1249.99491809,,,,,,,,138968,26004,2
3,,,C,13,13C,,,3750.49868964,,,,,,,,138968,26004,2
1,,,H,1,1H,,,2092.63392857,,,,,,,,138969,26004,3
2,,,N,15,15N,,,1249.99491809,,,,,,,,138969,26004,3
3,,,C,13,13C,,,10000.00000000,,,,,,,,138969,26004,3
1,,,H,1,1H,,,2092.63392857,,,,,,,,138970,26004,4
2,,,N,15,15N,,,1249.99491809,,,,,,,,138970,26004,4
3,,,C,13,13C,,,10000.00000000,,,,,,,,138970,26004,4
1,,,H,1,1H,,,4507.21153846,,,,,,,,138971,26004,5
2,,,C,13,13C,,,10000.00000000,,,,,,,,138971,26004,5
1,,,H,1,1H,,,4807.69230769,,,,,,,,138972,26004,6
2,,,C,13,13C,,,12500.00000000,,,,,,,,138972,26004,6
1,,,H,1,1H,,,1878.00480769,,,,,,,,138973,26004,7
2,,,C,13,13C,,,6000.00000000,,,,,,,,138973,26004,7
1,,,H,1,1H,,,1878.00480769,,,,,,,,138974,26004,8
2,,,C,13,13C,,,3771.72145626,,,,,,,,138974,26004,8
1,,,H,1,1H,,,2403.84615385,,,,,,,,138975,26004,9
2,,,N,15,15N,,,3951.71551478,,,,,,,,138975,26004,9
1,,,H,1,1H,,,2403.84615385,,,,,,,,138976,26004,10
2,,,N,15,15N,,,1249.99937507,,,,,,,,138976,26004,10
1,,,H,1,1H,,,6602.11267606,,,,,,,,138977,26004,11
2,,,H,1,1H,,,6599.15101560,,,,,,,,138977,26004,11
1,,,H,1,1H,,,6602.11267606,,,,,,,,138978,26004,12
2,,,H,1,1H,,,6599.15101560,,,,,,,,138978,26004,12
1,,,H,1,1H,,,2475.79225352,,,,,,,,138979,26004,13
2,,,N,15,15N,,,1250.00000000,,,,,,,,138979,26004,13
3,,,H,1,1H,,,6599.15101586,,,,,,,,138979,26004,13
1,,,H,1,1H,,,2475.79225352,,,,,,,,138980,26004,14
2,,,N,15,15N,,,1250.00000000,,,,,,,,138980,26004,14
3,,,H,1,1H,,,6599.15101586,,,,,,,,138980,26004,14
1,,,H,1,1H,,,2403.84615385,,,,,,,,138981,26004,15
2,,,N,15,15N,,,1249.99937507,,,,,,,,138981,26004,15
1,,,H,1,1H,,,3301.05633803,,,,,,,,138982,26004,16
2,,,C,13,13C,,,10559.43684000,,,,,,,,138982,26004,16
3,,,H,1,1H,,,3299.42702373,,,,,,,,138982,26004,16
1,,,H,1,H,,,10000,Hz,,,,,,,139103,26011,1
2,,,H,1,H,,,10004.05,Hz,,,,,,,139103,26011,1
3,,,C,13,C,,,14087.86,Hz,,,,,,,139103,26011,1
1,,,H,1,H,,,5000,Hz,,,,,,,139104,26011,2
2,,,N,15,N,,,2270.95,Hz,,,,,,,139104,26011,2
3,,,H,1,H,,,10000,Hz,,,,,,,139104,26011,2
1,,,H,1,1H,,,7621.95117188,,,,,,,,139582,26044,1
2,,,N,15,15N,,,3369.27197266,,,,,,,,139582,26044,1
1,,,H,1,1H,,,6410.25634766,,,,,,,,139583,26044,2
2,,,N,15,15N,,,2595.20507812,,,,,,,,139583,26044,2
3,,,N,15,15N,,,2595.20507812,,,,,,,,139583,26044,2
1,,,H,1,1H,,,6185.39208984,,,,,,,,139584,26044,3
2,,,N,15,15N,,,3369.27197266,,,,,,,,139584,26044,3
3,,,H,1,1H,,,11389.52246090,,,,,,,,139584,26044,3
1,,,H,1,1H,,,6185.39208984,,,,,,,,139585,26044,4
2,,,N,15,15N,,,3080.71508789,,,,,,,,139585,26044,4
3,,,C,13,13C,,,8116.88281250,,,,,,,,139585,26044,4
1,,,H,1,1H,,,4968.41064453,,,,,,,,139586,26044,5
2,,,N,15,15N,,,3274.39428711,,,,,,,,139586,26044,5
3,,,C,13,13C,,,17921.14648440,,,,,,,,139586,26044,5
1,,,H,1,1H,,,4482.73388672,,,,,,,,139587,26044,6
2,,,N,15,15N,,,3274.39404297,,,,,,,,139587,26044,6
3,,,C,13,13C,,,5257.62402344,,,,,,,,139587,26044,6
1,,,H,1,1H,,,4482.73388672,,,,,,,,139588,26044,7
2,,,N,15,15N,,,3274.39404297,,,,,,,,139588,26044,7
3,,,C,13,13C,,,5257.62402344,,,,,,,,139588,26044,7
1,,,H,1,1H,,,6185.39208984,,,,,,,,139589,26044,8
2,,,N,15,15N,,,3274.39404297,,,,,,,,139589,26044,8
3,,,C,13,13C,,,8116.88281250,,,,,,,,139589,26044,8
1,,,H,1,1H,,,6185.39208984,,,,,,,,139590,26044,9
2,,,N,15,15N,,,3274.39404297,,,,,,,,139590,26044,9
3,,,C,13,13C,,,17921.14648440,,,,,,,,139590,26044,9
3,,,"H,N,H",15,"HN,H",,,7500,Hz,,,,,,,139613,26045,1
2,,,"H,H",15,"H,H",,,7500,Hz,,,,,,,139614,26045,2
3,,,"H,H,N",15,"HN,H,N",,,7500,Hz,,,,,,,139637,26046,1
2,,,"H,H",15,"H,H",,,7500,Hz,,,,,,,139638,26046,2
1,,,H,1,1H,,,7267.442,,,,,,,,145197,26802,1
2,,,N,15,15N,,,3280.033,,,,,,,,145197,26802,1
1,,,H,1,1H,,,4496.958,,,,,,,,145198,26802,2
2,,,C,13,13C,,,11160.714,,,,,,,,145198,26802,2
1,,,H,1,1H,,,1810.481,,,,,,,,145199,26802,3
2,,,C,13,13C,,,7500.469,,,,,,,,145199,26802,3
1,,,H,1,1H,,,1810.481,,,,,,,,145200,26802,4
2,,,C,13,13C,,,7500.469,,,,,,,,145200,26802,4
1,,,H,1,1H,,,12626.263,,,,,,,,145201,26802,5
2,,,H,1,1H,,,5999.700,,,,,,,,145201,26802,5
3,,,C,13,13C,,,8649.584,,,,,,,,145201,26802,5
1,,,H,1,1H,,,2997.972,,,,,,,,145202,26802,6
2,,,C,13,13C,,,1960.016,,,,,,,,145202,26802,6
3,,,N,15,15N,,,1822.157,,,,,,,,145202,26802,6
1,,,H,1,1H,,,4005.27099609,,,,,,,,146166,26860,1
2,,,N,15,15N,,,3280.70312500,,,,,,,,146166,26860,1
1,,,H,1,1H,,,6499.83740234,,,,,,,,146167,26860,2
2,,,C,13,13C,,,6034.29296875,,,,,,,,146167,26860,2
3,,,N,15,15N,,,3600.03588867,,,,,,,,146167,26860,2
1,,,H,1,1H,,,6499.83740234,,,,,,,,146168,26860,3
2,,,C,13,13C,,,4000.00000000,,,,,,,,146168,26860,3
3,,,N,15,15N,,,3600.03588867,,,,,,,,146168,26860,3
1,,,H,1,1H,,,6499.83740234,,,,,,,,146169,26860,4
2,,,C,13,13C,,,16000.00000000,,,,,,,,146169,26860,4
3,,,N,15,15N,,,3600.03588867,,,,,,,,146169,26860,4
1,,,H,1,1H,,,6499.83740234,,,,,,,,146170,26860,5
2,,,C,13,13C,,,16000.00000000,,,,,,,,146170,26860,5
3,,,N,15,15N,,,3600.03588867,,,,,,,,146170,26860,5
1,,,H,1,1H,,,6499.83740234,,,,,,,,146171,26860,6
2,,,C,13,13C,,,4000.00000000,,,,,,,,146171,26860,6
3,,,N,15,15N,,,3600.03588867,,,,,,,,146171,26860,6
1,,,H,1,1H,,,6499.83740234,,,,,,,,146172,26860,7
2,,,C,13,13C,,,10055.40625000,,,,,,,,146172,26860,7
3,,,N,15,15N,,,3600.03588867,,,,,,,,146172,26860,7
2,,,H-N,15,HN,,,12019,Hz,,,,,,,146613,26891,1
2,,,C,13,CA,,,100000,Hz,,,,,,,146614,26891,2
2,,,C,13,CA,,,100000,Hz,,,,,,,146615,26891,3
2,,,N-C,15,N-CA,,,100000,Hz,,,,,,,146616,26891,4
2,,,N-CA,15,N-CA,,,100000,Hz,,,,,,,146617,26891,5
1,,,H,1,1H,,,8992.806,,,,,,,,147577,26963,1
2,,,C,13,13C,,,6002.401,,,,,,,,147577,26963,1
1,,,H,1,1H,,,8992.806,,,,,,,,147578,26963,2
2,,,C,13,13C,,,6002.401,,,,,,,,147578,26963,2
1,,,H,1,1H,,,8389.262,,,,,,,,147579,26963,3
2,,,N,15,15N,,,1265.022,,,,,,,,147579,26963,3
1,,,H,1,1H,,,8389.262,,,,,,,,147580,26963,4
2,,,C,13,13C,,,4752.852,,,,,,,,147580,26963,4
1,,,H,1,1H,,,3670.3021,,,,,,,,147581,26963,5
2,,,C,13,13C,,,11312.2170,,,,,,,,147581,26963,5
3,,,N,15,15N,,,1264.8620,,,,,,,,147581,26963,5
1,,,H,1,1H,,,3670.3021,,,,,,,,147582,26963,6
2,,,C,13,13C,,,11312.2170,,,,,,,,147582,26963,6
3,,,N,15,15N,,,1264.8620,,,,,,,,147582,26963,6
1,,,H,1,1H,,,8389.262,,,,,,,,147583,26963,7
2,,,N,15,15N,,,1264.862,,,,,,,,147583,26963,7
3,,,C,13,13C,,,11312.217,,,,,,,,147583,26963,7
1,,,H,1,1H,,,8992.806,,,,,,,,147584,26963,8
2,,,H,1,1H,,,5402.485,,,,,,,,147584,26963,8
3,,,C,13,13C,,,4752.852,,,,,,,,147584,26963,8
1,,,H,1,1H,,,4496.403,,,,,,,,147585,26963,9
2,,,H,1,1H,,,7800.312,,,,,,,,147585,26963,9
3,,,N,15,15N,,,1265.022,,,,,,,,147585,26963,9
1,,,H,1,1H,,,8389.262,,,,,,,,147586,26963,10
2,,,N,15,15N,,,1265.022,,,,,,,,147586,26963,10
1,,,H,1,1H,,,8992.806,,,,,,,,147587,26963,11
2,,,C,13,13C,,,4752.852,,,,,,,,147587,26963,11
1,,,H,1,1H,,,8992.806,,,,,,,,147588,26963,12
2,,,C,13,13C,,,4752.852,,,,,,,,147588,26963,12
1,,,H,1,1H,,,8992.806,,,,,,,,147589,26963,13
2,,,C,13,13C,,,4752.852,,,,,,,,147589,26963,13
1,,,H,1,1H,,,8992.806,,,,,,,,147590,26963,14
2,,,C,13,13C,,,4752.852,,,,,,,,147590,26963,14
2,,,H,1,H,,,17,ppm,,,,,,,149009,27053,1
2,,,H,1,H,,,6600,Hz,,,,,,,149093,27060,1
1,,,H,1,1H,,,3846.15384615,,,,,,,,149537,27085,1
2,,,N,15,15N,,,2483.85494287,,,,,,,,149537,27085,1
1,,,H,1,1H,,,8417.50841751,,,,,,,,149538,27085,2
2,,,C,13,13C,,,13192.61213720,,,,,,,,149538,27085,2
1,,,H,1,1H,,,8417.50841751,,,,,,,,149539,27085,3
2,,,C,13,13C,,,13192.61213720,,,,,,,,149539,27085,3
1,,,H,1,1H,,,4545.45454545,,,,,,,,149540,27085,4
2,,,N,15,15N,,,2483.85494287,,,,,,,,149540,27085,4
3,,,C,13,13C,,,8802.81690141,,,,,,,,149540,27085,4
1,,,H,1,1H,,,5252.10084034,,,,,,,,149541,27085,5
2,,,N,15,15N,,,2483.85494287,,,,,,,,149541,27085,5
3,,,C,13,13C,,,13192.61213720,,,,,,,,149541,27085,5
1,,,H,1,1H,,,5252.10084034,,,,,,,,149542,27085,6
2,,,N,15,15N,,,2483.85494287,,,,,,,,149542,27085,6
3,,,C,13,13C,,,13192.61213720,,,,,,,,149542,27085,6
1,,,H,1,1H,,,5252.10084034,,,,,,,,149543,27085,7
2,,,N,15,15N,,,2483.85494287,,,,,,,,149543,27085,7
3,,,C,13,13C,,,3872.96669249,,,,,,,,149543,27085,7
1,,,H,1,1H,,,5252.10084034,,,,,,,,149544,27085,8
2,,,N,15,15N,,,2483.85494287,,,,,,,,149544,27085,8
3,,,C,13,13C,,,3872.96669249,,,,,,,,149544,27085,8
1,,,H,1,1H,,,5252.10084034,,,,,,,,149545,27085,9
2,,,N,15,15N,,,2483.85494287,,,,,,,,149545,27085,9
3,,,C,13,13C,,,13192.61213720,,,,,,,,149545,27085,9
1,,,H,1,1H,,,4208.75420875,,,,,,,,149546,27085,10
2,,,N,15,15N,,,2128.56534696,,,,,,,,149546,27085,10
3,,,H,1,1H,,,8417.50841751,,,,,,,,149546,27085,10
2,,,"H,N",15,HN,,,6,ppm,,,,,,,149595,27088,1
2,,,"H,N",15,HN,,,6,ppm,,,,,,,149596,27088,2
2,,,"H,N",15,HN,,,6,ppm,,,,,,,149611,27089,1
2,,,"H,N",15,HN,,,6,ppm,,,,,,,149612,27089,2
1,,,H,1,HN,1,,7002.801,Hz,,,,,,,149750,27096,1
2,,,N,15,N,1,,1824.615,Hz,,,,,,,149750,27096,1
1,,,H,1,HN,1,,7002.801,Hz,,,,,,,149751,27096,2
2,,,N,15,N,1,,1824.615,Hz,,,,,,,149751,27096,2
3,,,H,1,H,,,7002.801,Hz,,,,,,,149751,27096,2
1,,,H,1,1H,,,3858.37939453,,,,,,,,150374,27143,1
2,,,N,15,15N,,,1986.49194336,,,,,,,,150374,27143,1
1,,,C,13,13C,,,13192.61230470,,,,,,,,150375,27143,2
2,,,H,1,1H,,,4901.96093750,,,,,,,,150375,27143,2
3,,,N,15,15N,,,1986.49194336,,,,,,,,150375,27143,2
1,,,C,13,13C,,,13192.61230470,,,,,,,,150376,27143,3
2,,,H,1,1H,,,4901.96093750,,,,,,,,150376,27143,3
3,,,N,15,15N,,,1986.49194336,,,,,,,,150376,27143,3
1,,,C,13,13C,,,2113.27099609,,,,,,,,150377,27143,4
2,,,H,1,1H,,,4901.96093750,,,,,,,,150377,27143,4
3,,,N,15,15N,,,1986.49194336,,,,,,,,150377,27143,4
1,,,H,1,1H,,,11432.92682930,,,,,,,,150378,27143,5
2,,,C,13,13C,,,16722.40802680,,,,,,,,150378,27143,5
3,,,H,1,1H,,,7122.50712251,,,,,,,,150378,27143,5
1,,,H,1,1H,,,11432.9268293,,,,,,,,150379,27143,6
2,,,C,13,13C,,,16722.4080268,,,,,,,,150379,27143,6
1,,,H,1,1H,,,12335.52631580,,,,,,,,150380,27143,7
2,,,C,13,13C,,,9560.22944551,,,,,,,,150380,27143,7
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150800,27171,1
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150801,27171,2
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150802,27171,3
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150803,27171,4
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150804,27171,5
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150805,27171,6
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150806,27171,7
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150807,27171,8
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150808,27171,9
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150809,27171,10
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150810,27171,11
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150811,27171,12
2,,,"H,N",15,HN,,,6,ppm,,,,,,,150812,27171,13
1,,,H,1,HD,,,10683.761,Hz,,,,,,,152180,27261,1
2,,,C,13,CD,,,4424.779,Hz,,,,,,,152180,27261,1
1,,,H,1,1H,,,3857.01171875,,,,,,,,154266,27396,1
2,,,N,15,15N,,,1418.81396484,,,,,,,,154266,27396,1
1,,,H,1,H(N),1,,7000,Hz,,,,,,,155599,27477,1
2,,,N,15,(H)N,1,,1950,Hz,,,,,,,155599,27477,1
1,,,H,1,H(N),1,,7000,Hz,,,,,,,155600,27477,2
2,,,C,13,C,1,,3770,Hz,,,,,,,155600,27477,2
3,,,N,15,(H)N,1,,1950,Hz,,,,,,,155600,27477,2
1,,,H,1,H(N),1,,3061,Hz,,,,,,,155601,27477,3
2,,,C,13,C,1,,3770,Hz,,,,,,,155601,27477,3
3,,,N,15,(H)N,1,,1950,Hz,,,,,,,155601,27477,3
1,,,H,1,H(N),1,,3845,Hz,,,,,,,155602,27477,4
2,,,C,13,C,1,,4500,Hz,,,,,,,155602,27477,4
1,,,H,1,H(N),1,,3845,Hz,,,,,,,155603,27477,5
2,,,C,13,C,1,,12000,Hz,,,,,,,155603,27477,5
1,,,H,1,H(N),1,,3061,Hz,,,,,,,155604,27477,6
2,,,C,13,CA,1,,4500,Hz,,,,,,,155604,27477,6
3,,,N,15,(H)N,1,,1950,Hz,,,,,,,155604,27477,6
1,,,H,1,H(N),1,,3061,Hz,,,,,,,155605,27477,7
2,,,C,13,CA,1,,4500,Hz,,,,,,,155605,27477,7
3,,,N,15,(H)N,1,,1950,Hz,,,,,,,155605,27477,7
1,,,H,1,H(N),,,3061,Hz,,,,,,,155606,27477,8
2,,,C,13,"CA,CB",,,10856,Hz,,,,,,,155606,27477,8
3,,,N,15,N,,,1950,Hz,,,,,,,155606,27477,8
1,,,H,1,H(N),,,3061,Hz,,,,,,,155607,27477,9
2,,,C,13,"CA,CB",,,10856,Hz,,,,,,,155607,27477,9
3,,,N,15,N,,,1950,Hz,,,,,,,155607,27477,9
1,,,H,1,1H,,,5208.33349609,,,,,,,,156241,27520,1
2,,,N,15,15N,,,2918.85595703,,,,,,,,156241,27520,1
3,,,C,13,13C,,,4428.69824219,,,,,,,,156241,27520,1
1,,,H,1,1H,,,5208.33349609,,,,,,,,156242,27520,2
2,,,N,15,15N,,,2918.85595703,,,,,,,,156242,27520,2
3,,,C,13,13C,,,6435.00585938,,,,,,,,156242,27520,2
1,,,N,15,15N,,,2918.85595703,,,,,,,,156243,27520,3
2,,,H,1,1H,,,5580.35693359,,,,,,,,156243,27520,3
1,,,H,1,1H,,,5208.33349609,,,,,,,,156244,27520,4
2,,,N,15,15N,,,2918.85595703,,,,,,,,156244,27520,4
3,,,C,13,13C,,,14084.50683590,,,,,,,,156244,27520,4
1,,,N,15,15N,,,2756.34008789,,,,,,,,156261,27521,1
2,,,H,1,1H,,,5208.33349609,,,,,,,,156261,27521,1
1,,,H,1,1H,,,5208.33349609,,,,,,,,156262,27521,2
2,,,N,15,15N,,,2594.70703125,,,,,,,,156262,27521,2
3,,,C,13,13C,,,4428.69824219,,,,,,,,156262,27521,2
1,,,H,1,1H,,,5208.33349609,,,,,,,,156263,27521,3
2,,,N,15,15N,,,2594.70703125,,,,,,,,156263,27521,3
3,,,C,13,13C,,,6435.00585938,,,,,,,,156263,27521,3
1,,,H,1,1H,,,4801.43261719,,,,,,,,156264,27521,4
2,,,C,13,13C,,,14084.50683590,,,,,,,,156264,27521,4
3,,,N,15,15N,,,2594.70703125,,,,,,,,156264,27521,4
1,,,N,15,15N,,,1944.30004883,,,,,,,,156281,27522,1
2,,,H,1,1H,,,4194.63085938,,,,,,,,156281,27522,1
1,,,H,1,1H,,,4194.63085938,,,,,,,,156282,27522,2
2,,,C,13,13C,,,4372.95214844,,,,,,,,156282,27522,2
3,,,N,15,15N,,,1944.30004883,,,,,,,,156282,27522,2
1,,,H,1,1H,,,4194.63085938,,,,,,,,156283,27522,3
2,,,C,13,13C,,,8745.90429688,,,,,,,,156283,27522,3
3,,,N,15,15N,,,1944.30004883,,,,,,,,156283,27522,3
2,,,C,12,CA,,,6995.86924091386,Hz,,,,,,,157006,27567,1
2,,,C,12,CA,,,21.4293891600084,ppm,,,,,,,157007,27567,2
2,,,C,12,CA,,,21.4293891600084,ppm,,,,,,,157008,27567,3
2,,,C,12,CA,,,6995.86924091386,Hz,,,,,,,157009,27567,4
2,,,C,12,CA,,,6995.86924091386,Hz,,,,,,,157010,27567,5
2,,,N,15,N,,,7224.07762653645,Hz,,,,,,,157011,27567,6
2,,,C,13,CA,,,7226.1418526482,Hz,,,,,,,157012,27567,7
2,,,C,13,CA,,,7224.07763376122,Hz,,,,,,,157013,27567,8
2,,,C,13,CA,,,7224.07763376122,Hz,,,,,,,157014,27567,9
2,,,C,13,CA,,,7224.07763376122,Hz,,,,,,,157015,27567,10
2,,,H,1,H,,,6995.86924091386,Hz,,,,,,,157016,27567,11
2,,,N,15,N,,,7224.07762653645,Hz,,,,,,,157017,27567,12
1,,,H,1,HA,,,3,ppm,,,,,,,157314,27586,1
2,,,C,13,CA,,,24,ppm,,,,,,,157314,27586,1
3,,,C,13,CO,,,6,ppm,,,,,,,157314,27586,1
4,,,N,15,N,,,26,ppm,,,,,,,157314,27586,1
5,,,H,1,HN,,,14,ppm,,,,,,,157314,27586,1
1,,,H,1,HN,,,2,ppm,,,,,,,157315,27586,2
2,,,N,15,N,,,26,ppm,,,,,,,157315,27586,2
3,,,C,13,CO,,,6,ppm,,,,,,,157315,27586,2
4,,,N,15,N,,,26,ppm,,,,,,,157315,27586,2
5,,,H,1,HN,,,14,ppm,,,,,,,157315,27586,2
1,,,H,1,HN,,,2,ppm,,,,,,,157316,27586,3
2,,,N,15,N,,,26,ppm,,,,,,,157316,27586,3
3,,,C,13,CO,,,6,ppm,,,,,,,157316,27586,3
4,,,C,13,CA,,,24,ppm,,,,,,,157316,27586,3
5,,,C,13,CO,,,6,ppm,,,,,,,157316,27586,3
6,,,N,15,N,,,26,ppm,,,,,,,157316,27586,3
7,,,H,1,HN,,,14,ppm,,,,,,,157316,27586,3
1,,,H,1,1H,,,3777.58154297,,,,,,,,158249,27645,1
2,,,C,13,13C,,,2564.08886719,,,,,,,,158249,27645,1
3,,,N,15,15N,,,2200.00000000,,,,,,,,158249,27645,1
1,,,H,1,1H,,,8445.94594595,,,,,,,,158250,27645,2
2,,,N,15,15N,,,2200.00000000,,,,,,,,158250,27645,2
1,,,H,1,1H,,,3777.58154297,,,,,,,,158251,27645,3
2,,,C,13,13C,,,4522.53320312,,,,,,,,158251,27645,3
3,,,N,15,15N,,,2200.00000000,,,,,,,,158251,27645,3
1,,,H,1,1H,,,3777.58154297,,,,,,,,158252,27645,4
2,,,C,13,13C,,,10552.57714840,,,,,,,,158252,27645,4
3,,,N,15,15N,,,2200.00000000,,,,,,,,158252,27645,4
1,,,H,1,1H,,,3777.58154297,,,,,,,,158253,27645,5
2,,,C,13,13C,,,4522.53320312,,,,,,,,158253,27645,5
3,,,N,15,15N,,,2200.00000000,,,,,,,,158253,27645,5
1,,,H,1,1H,,,3843.56542969,,,,,,,,158254,27645,6
2,,,C,13,13C,,,12060.08789060,,,,,,,,158254,27645,6
3,,,N,15,15N,,,2200.00000000,,,,,,,,158254,27645,6
1,,,N,15,15N,,,1419.07702637,,,,,,,,158662,27674,1
2,,,H,1,1H,,,4208.75390625,,,,,,,,158662,27674,1
1,,,C,13,13C,,,1479.10095215,,,,,,,,158663,27674,2
2,,,H,1,1H,,,4208.75390625,,,,,,,,158663,27674,2
3,,,N,15,15N,,,1362.31396484,,,,,,,,158663,27674,2
1,,,C,13,13C,,,1479.10095215,,,,,,,,158664,27674,3
2,,,H,1,1H,,,4208.75390625,,,,,,,,158664,27674,3
3,,,N,15,15N,,,1362.31396484,,,,,,,,158664,27674,3
1,,,C,13,13C,,,4295.91113281,,,,,,,,158665,27674,4
2,,,H,1,1H,,,4208.75390625,,,,,,,,158665,27674,4
3,,,N,15,15N,,,1362.31396484,,,,,,,,158665,27674,4
1,,,C,13,13C,,,4295.91113281,,,,,,,,158666,27674,5
2,,,H,1,1H,,,4208.75390625,,,,,,,,158666,27674,5
3,,,N,15,15N,,,1362.31396484,,,,,,,,158666,27674,5
1,,,C,13,13C,,,9683.30859375,,,,,,,,158667,27674,6
2,,,H,1,1H,,,4208.75390625,,,,,,,,158667,27674,6
3,,,N,15,15N,,,1362.31396484,,,,,,,,158667,27674,6
1,,,C,13,13C,,,9683.30859375,,,,,,,,158668,27674,7
2,,,H,1,1H,,,4208.75390625,,,,,,,,158668,27674,7
3,,,N,15,15N,,,1362.31396484,,,,,,,,158668,27674,7
1,,,H,1,1H,,,5180.54496951,ppm,,,,,,,159012,27699,1
2,,,N,15,15N,,,3467.40638003,ppm,,,,,,,159012,27699,1
1,,,H,1,1H,,,5180.54496951,ppm,,,,,,,159013,27699,2
2,,,N,15,15N,,,2888.50375505,ppm,,,,,,,159013,27699,2
3,,,C,13,13C,,,3584.22939068,ppm,,,,,,,159013,27699,2
1,,,H,1,1H,,,5180.54496951,ppm,,,,,,,159014,27699,3
2,,,N,15,15N,,,2888.50375505,ppm,,,,,,,159014,27699,3
3,,,C,13,13C,,,3584.22939068,ppm,,,,,,,159014,27699,3
1,,,H,1,1H,,,5180.54496951,ppm,,,,,,,159015,27699,4
2,,,N,15,15N,,,2888.50375505,ppm,,,,,,,159015,27699,4
3,,,C,13,13C,,,16722.40802680,ppm,,,,,,,159015,27699,4
1,,,H,1,1H,,,5172.65981735,ppm,,,,,,,159016,27699,5
2,,,N,15,15N,,,2888.50375505,ppm,,,,,,,159016,27699,5
3,,,C,13,13C,,,16722.40802680,ppm,,,,,,,159016,27699,5
1,,,H,1,1H,,,5180.54496951,,,,,,,,159036,27700,1
2,,,N,15,15N,,,3467.40638003,,,,,,,,159036,27700,1
1,,,H,1,1H,,,5180.54496951,,,,,,,,159037,27700,2
2,,,N,15,15N,,,2888.50375505,,,,,,,,159037,27700,2
3,,,C,13,13C,,,3584.22939068,,,,,,,,159037,27700,2
1,,,H,1,1H,,,5180.54496951,,,,,,,,159038,27700,3
2,,,N,15,15N,,,2888.50375505,,,,,,,,159038,27700,3
3,,,C,13,13C,,,16722.40802680,,,,,,,,159038,27700,3
1,,,H,1,1H,,,5172.65981735,,,,,,,,159039,27700,4
2,,,N,15,15N,,,2888.50375505,,,,,,,,159039,27700,4
3,,,C,13,13C,,,16722.40802680,,,,,,,,159039,27700,4
1,,,H,1,1H,,,5180.54496951,,,,,,,,159040,27700,5
2,,,N,15,15N,,,2888.50375505,,,,,,,,159040,27700,5
3,,,C,13,13C,,,3584.22939068,,,,,,,,159040,27700,5
1,,,H,1,1H,,,4402.39990234,Hz,,,,,,,159455,27724,1
2,,,N,15,15N,,,2000.00000000,Hz,,,,,,,159455,27724,1
1,,,H,1,1H,,,3301.78320312,Hz,,,,,,,159456,27724,2
2,,,C,13,13C,,,12067.47070310,Hz,,,,,,,159456,27724,2
3,,,N,15,15N,,,2000.00000000,Hz,,,,,,,159456,27724,2
1,,,H,1,1H,,,3301.78320312,Hz,,,,,,,159457,27724,3
2,,,C,13,13C,,,12067.47070310,Hz,,,,,,,159457,27724,3
3,,,N,15,15N,,,2000.00000000,Hz,,,,,,,159457,27724,3
1,,,H,1,1H,,,9803.92156863,,,,,,,,162307,27926,1
2,,,H,1,1H,,,9803.92156863,,,,,,,,162307,27926,1
1,,,H,1,1H,,,9803.92156863,,,,,,,,162308,27926,2
2,,,H,1,1H,,,9803.92156863,,,,,,,,162308,27926,2
1,,,H,1,1H,,,9803.92156863,,,,,,,,162324,27927,1
2,,,H,1,1H,,,9803.40625225,,,,,,,,162324,27927,1
1,,,H,1,1H,,,9803.92156863,,,,,,,,162325,27927,2
2,,,H,1,1H,,,9803.40625600,,,,,,,,162325,27927,2
1,,,H,1,1H,,,9803.92156863,,,,,,,,162341,27928,1
2,,,H,1,1H,,,9803.92156863,,,,,,,,162341,27928,1
1,,,H,1,1H,,,9803.92156863,,,,,,,,162342,27928,2
2,,,H,1,1H,,,9803.92156863,,,,,,,,162342,27928,2
1,,,CO,13,CO,,,20,ppm,,,,,,,164113,28058,1
2,,,N,15,NH,,,30,ppm,,,,,,,164113,28058,1
3,,,HN,1,HN,,,14,ppm,,,,,,,164113,28058,1
1,,,CO,13,CO,,,20,ppm,,,,,,,164114,28058,2
2,,,N,15,NH,,,30,ppm,,,,,,,164114,28058,2
3,,,HN,1,HN,,,14,ppm,,,,,,,164114,28058,2
1,,,CO,13,CO,,,20,ppm,,,,,,,164115,28058,3
2,,,N,15,NH,,,30,ppm,,,,,,,164115,28058,3
3,,,HN,1,HN,,,14,ppm,,,,,,,164115,28058,3
1,,,CO,13,CO,,,20,ppm,,,,,,,164116,28058,4
2,,,N,15,NH,,,30,ppm,,,,,,,164116,28058,4
3,,,HN,1,HN,,,14,ppm,,,,,,,164116,28058,4
1,,,CO,13,CO,,,20,ppm,,,,,,,164117,28058,5
2,,,N,15,NH,,,30,ppm,,,,,,,164117,28058,5
3,,,HN,1,HN,,,14,ppm,,,,,,,164117,28058,5
1,,,CO,13,CO,,,20,ppm,,,,,,,164118,28058,6
2,,,N,15,NH,,,30,ppm,,,,,,,164118,28058,6
3,,,HN,1,HN,,,14,ppm,,,,,,,164118,28058,6
1,,,CO,13,CO,,,20,ppm,,,,,,,164119,28058,7
2,,,N,15,NH,,,30,ppm,,,,,,,164119,28058,7
3,,,HN,1,HN,,,14,ppm,,,,,,,164119,28058,7
1,,,H,1,HN,,,14,ppm,,,,,,,164120,28058,8
2,,,N,15,NH,,,30,ppm,,,,,,,164120,28058,8
1,,,N,15,N,,not observed,31,ppm,,,,118,,,165246,30000,1
2,,,H,1,H,,not observed,14,ppm,,,,4.80,,,165246,30000,1
3,,,H,1,HN,,not observed,14,ppm,,,,4.80,,,165246,30000,1
3,,,H,1,H-C,,,1800.02,,,,,,,,251488,6693,2
1,,,C,13,C,,aliased,70,ppm,,,,54.77,,,165247,30000,2
2,,,H,1,H,,not observed,14,ppm,,,,4.80,,,165247,30000,2
3,,,H,1,H,,not observed,14,ppm,,,,4.80,,,165247,30000,2
1,,,H,1,H,,not observed,15,ppm,,,,4.773,,,165417,30009,1
2,,,C,13,C-aliphatic,,not observed,72,ppm,,,,42,,,165417,30009,1
3,,,H,1,H,,not observed,12,ppm,,,,4.773,,,165417,30009,1
1,,,H,1,H,,not observed,15,ppm,,,,4.773,,,165418,30009,2
2,,,C,13,C-aromatic,,not observed,26,ppm,,,,123,,,165418,30009,2
3,,,H,1,H,,not observed,12,ppm,,,,4.773,,,165418,30009,2
1,,,H,1,HN,,not observed,15,ppm,,,,4.773,,,165419,30009,3
2,,,N,15,HN,,not observed,26,ppm,,,,120,,,165419,30009,3
3,,,H,1,H,,not observed,12,ppm,,,,4.773,,,165419,30009,3
1,,,H,1,H,,not observed,15,ppm,,,,4.79,,,165455,30011,1
2,,,C,13,C-aliphatic,,not observed,64,ppm,,,,40,,,165455,30011,1
3,,,H,1,H,,not observed,15,ppm,,,,4.79,,,165455,30011,1
1,,,H,1,H,,not observed,13,ppm,,,,4.79,,,165456,30011,2
2,,,C,13,C-aromatic,,not observed,32,ppm,,,,127,,,165456,30011,2
3,,,H,1,H-aromatic,,not observed,7.5,ppm,,,,4.79,,,165456,30011,2
1,,,H,1,H,,not observed,13,ppm,,,,4.79,,,165457,30011,3
2,,,N,15,HN,,not observed,26,ppm,,,,118,,,165457,30011,3
3,,,H,1,H,,not observed,15,ppm,,,,4.79,,,165457,30011,3
1,,,H,1,H,,not observed,8417.508,Hz,,,,4.773,,,165841,30033,1
2,,,H,1,H,,not observed,8417.508,Hz,,,,4.773,,,165841,30033,1
1,,,H,1,HN,,not observed,8000,Hz,,,,4.773,,,165842,30033,2
2,,,H,1,H,,not observed,8000,Hz,,,,4.773,,,165842,30033,2
3,,,N,15,N,,not observed,1944.300,Hz,,,,120.103,,,165842,30033,2
1,,,H,1,H-aliphatic,,aliased,10000,Hz,,,,4.85,,,165865,30034,1
2,,,H,1,H-aliphatic,,aliased,10000,Hz,,,,4.85,,,165865,30034,1
3,,,C,13,C,,aliased,4824,Hz,,,,43,,,165865,30034,1
1,,,H,1,,,aliased,,Hz,,,,,,,165866,30034,2
2,,,H,1,,,aliased,,Hz,,,,,,,165866,30034,2
3,,,C,13,,,aliased,,Hz,,,,,,,165866,30034,2
1,,,H,1,,,aliased,,Hz,,,,,,,165867,30034,3
2,,,H,1,,,aliased,,Hz,,,,,,,165867,30034,3
3,,,C,13,,,aliased,,Hz,,,,,,,165867,30034,3
1,,,H,1,H,,not observed,6983,Hz,,,,4.85,,,166482,30067,1
2,,,H,1,H,,not observed,6983,Hz,,,,4.85,,,166482,30067,1
1,,,H,1,HN,,not observed,5500,Hz,,,,4.85,,,166483,30067,2
2,,,H,1,H,,not observed,5500,Hz,,,,4.85,,,166483,30067,2
3,,,N,15,N,,not observed,1500,Hz,,,,119,,,166483,30067,2
1,,,H,1,H,,not observed,6983,Hz,,,,4.85,,,166520,30069,1
2,,,H,1,H,,not observed,6983,Hz,,,,4.95,,,166520,30069,1
1,,,H,1,HN,,not observed,6983,Hz,,,,4.85,,,166521,30069,2
2,,,H,1,H,,not observed,6983,ppm,,,,4.85,,,166521,30069,2
3,,,N,15,N,,not observed,1500,ppm,,,,119,,,166521,30069,2
1,,,H,1,H,,not observed,11,ppm,,,,4.70,,,166709,30079,1
2,,,H,1,H,,not observed,11,ppm,,,,4.70,,,166709,30079,1
3,,,C,13,C,,not observed,80,ppm,,,,41,,,166709,30079,1
1,,,H,1,H,,not observed,11,ppm,,,,4.73,,,166710,30079,2
2,,,H,1,H,,not observed,11,ppm,,,,4.73,,,166710,30079,2
3,,,C,13,C,,not observed,80,ppm,,,,41,,,166710,30079,2
1,,,H,1,H,,not observed,11,ppm,,,,4.73,,,166711,30079,3
2,,,H,1,H,,not observed,11,ppm,,,,4.73,,,166711,30079,3
1,,,H,1,H,,not observed,11,ppm,,,,4.70,,,166712,30079,4
2,,,H,1,H,,not observed,11,ppm,,,,4.70,,,166712,30079,4
3,,,N,15,N,,not observed,30,ppm,,,,119,,,166712,30079,4
1,,,H,1,H,2,not observed,9107.468123,Hz,,,,4.77,,,166943,30089,1
2,,,H,1,H,1,not observed,9107.468123,Hz,,,,4.77,,,166943,30089,1
1,,,H,1,HN,2,not observed,67.9,Hz,,,,2828,,,166988,30091,1
2,,,N,15,N,1,folded,21.4,Hz,,,,7278.86,,,166988,30091,1
3,,,H,1,H-aliphatic,,not observed,24.9,Hz,,,,2828,,,166988,30091,1
1,,,H,1,H-aliphatic,2,not observed,6009.615,Hz,,,,1643.56,,,166989,30091,2
2,,,C,13,C-aliphatic,1,folded,5215.029,Hz,,,,6011.05,,,166989,30091,2
3,,,H,1,H-aliphatic,,not observed,4027.582,Hz,,,,1643.56,,,166989,30091,2
1,,,H,1,HN,,not observed,9615.385,Hz,,,,2823,,,167011,30092,1
2,,,N,15,N,,folded,1583.899,Hz,,,,7278.86,,,167011,30092,1
3,,,H,1,H-aliphatic,,not observed,5530.422,Hz,,,,2823,,,167011,30092,1
1,,,H,1,H-aliphatic,,not observed,6009.615,Hz,,,,1643.56,,,167012,30092,2
2,,,C,13,C-aliphatic,,folded,4534.808,Hz,,,,6011.05,,,167012,30092,2
3,,,H,1,H-aliphatic,,not observed,4027.582,Hz,,,,1643.56,,,167012,30092,2
1,,,H,1,HN,,not observed,7211.539,Hz,,,,2828.00,,,167051,30093,1
2,,,N,15,N,,folded,1583.899,Hz,,,,7278.86,,,167051,30093,1
3,,,H,1,H-aliphatic,,not observed,4809.062,Hz,,,,2828.00,,,167051,30093,1
4,,,C,13,C-aliphatic,,folded,3023.208,Hz,,,,6121.94,,,167051,30093,1
1,,,H,1,HN,,not observed,9615.385,Hz,,,,2828.00,,,167052,30093,2
2,,,N,15,N,,folded,1583.899,Hz,,,,7278.86,,,167052,30093,2
3,,,H,1,H-aliphatic,,not observed,5590.535,Hz,,,,2828.00,,,167052,30093,2
1,,,H,1,H-aliphatic,,not observed,7211.539,Hz,,,,1918.60,,,167053,30093,3
2,,,C,13,C-aliphatic,,folded,3023.204,Hz,,,,5944.17,,,167053,30093,3
3,,,H,1,H-aliphatic,,not observed,4027.584,Hz,,,,1918.60,,,167053,30093,3
1,,,H,1,H-aliphatic,,not observed,7211.539,Hz,,,,1918.60,,,167054,30093,4
2,,,C,13,C-aliphatic,,folded,3023.204,Hz,,,,5944.17,,,167054,30093,4
3,,,H,1,H-aliphatic,,not observed,3606.792,Hz,,,,1918.60,,,167054,30093,4
1,,,H,1,HN,,not observed,7211.539,Hz,,,,2828.00,,,167055,30093,5
2,,,N,15,N,,folded,1583.899,Hz,,,,7278.86,,,167055,30093,5
3,,,H,1,H-aliphatic,,not observed,4809.062,Hz,,,,2828.00,,,167055,30093,5
4,,,C,13,C-aliphatic,,folded,3023.208,Hz,,,,6121.94,,,167055,30093,5
1,,,H,1,H-aliphatic,,not observed,7211.539,Hz,,,,1918.60,,,167056,30093,6
2,,,C,13,C-aliphatic,,folded,3023.204,Hz,,,,5944.17,,,167056,30093,6
3,,,H,1,H-aliphatic,,not observed,3727.018,Hz,,,,1918.60,,,167056,30093,6
1,,,H,1,H-aliphatic,,not observed,7211.539,Hz,,,,1918.60,,,167057,30093,7
2,,,C,13,C-aliphatic,,folded,3023.204,Hz,,,,5944.17,,,167057,30093,7
3,,,H,1,H-aliphatic,,not observed,3606.792,Hz,,,,1918.60,,,167057,30093,7
1,,,H,1,HN,,not observed,9615.385,Hz,,,,2828.00,,,167058,30093,8
2,,,N,15,N,,folded,1583.899,Hz,,,,7278.86,,,167058,30093,8
3,,,H,1,H-aliphatic,,not observed,5590.535,Hz,,,,2828.00,,,167058,30093,8
1,,,C,13,C-aliphatic,3,aliased,14000,ppm,,,,42,,,167115,30098,1
2,,,H,1,H,,aliased,9600.384,ppm,,,,4.73,,,167115,30098,1
3,,,H,1,H-aliphatic,1,aliased,12019.231,ppm,,,,4.73,,,167115,30098,1
1,,,N,15,N,3,aliased,2399.952,ppm,,,,119,,,167116,30098,2
2,,,H,1,H,,aliased,9600,ppm,,,,4.73,,,167116,30098,2
3,,,H,1,HN,1,aliased,12019.231,ppm,,,,4.73,,,167116,30098,2
1,,,H,1,H,,,12.0169,ppm,,,,4.7,,,167172,30100,1
2,,,C,13,C-aliphatic,,,66,ppm,,,,41,,,167172,30100,1
3,,,H,1,H-aliphatic,,,12.0169,ppm,,,,4.70,,,167172,30100,1
2,,,N,15,N,,aliased,27,ppm,,,,118.8,,,167173,30100,2
3,,,H,1,HN,,,12.0169,ppm,,,,4.7,,,167173,30100,2
3,,,H,1,H,,,12.0169,ppm,,,,4.7,,,167173,30100,2
1,,,H,1,H,,,12.0169,ppm,,,,4.7,,,167174,30100,3
2,,,C,13,C-aromatic,,,30,ppm,,,,124,,,167174,30100,3
3,,,H,1,H-aromatic,,,12.0169,ppm,,,,4.7,,,167174,30100,3
1,,,H,1,HN,,not observed,6906.1,Hz,,,,4.76,,,167261,30106,1
2,,,H,1,H-aliphatic,,not observed,6906.1,Hz,,,,4.76,,,167261,30106,1
1,,,H,1,HN,,not observed,8389,Hz,,,,4.76,,,167279,30107,1
2,,,H,1,H-aliphatic,,not observed,8389,Hz,,,,4.76,,,167279,30107,1
1,,,H,1,HN,,not observed,6906,Hz,,,,4.76,,,167322,30109,1
2,,,H,1,H-aliphatic,,not observed,6906,Hz,,,,4.76,,,167322,30109,1
1,,,H,1,H-aliphatic,2,not observed,12.3984,ppm,,,,4.725,,,167626,30126,1
2,,,C,13,C-aliphatic,1,not observed,67.9999,ppm,,,,37,,,167626,30126,1
3,,,H,1,H,,not observed,12.40,ppm,,,,4.725,,,167626,30126,1
1,,,H,1,HN,2,not observed,13.0183,ppm,,,,4.725,,,167627,30126,2
2,,,N,15,N,1,not observed,34,ppm,,,,116,,,167627,30126,2
3,,,H,1,H,,not observed,13,ppm,,,,4.725,,,167627,30126,2
1,,,H,1,H-aromatic,,not observed,12.3984,ppm,,,,4.725,,,167628,30126,3
2,,,C,13,C-aromatic,,not observed,49.9998,ppm,,,,125,,,167628,30126,3
3,,,H,1,H,,not observed,12.40,ppm,,,,4.725,,,167628,30126,3
1,,,N,15,N,,,31,ppm,,,,118,,,167670,30128,1
2,,,H,1,H,,,14,ppm,,,,4.8,,,167670,30128,1
3,,,H,1,HN,,,14,ppm,,,,4.8,,,167670,30128,1
1,,,C,13,C,,folded,70,ppm,,,,56,,,167671,30128,2
2,,,H,1,H,,,14,ppm,,,,4.8,,,167671,30128,2
3,,,H,1,H,,,14,ppm,,,,4.8,,,167671,30128,2
1,,,N,15,N,,,31,ppm,,,,118,,,167691,30129,1
2,,,H,1,H,,,14,ppm,,,,4.8,,,167691,30129,1
3,,,H,1,HN,,,14,ppm,,,,4.8,,,167691,30129,1
1,,,C,13,C,,folded,70,ppm,,,,56,,,167692,30129,2
2,,,H,1,H,,,14,ppm,,,,4.8,,,167692,30129,2
3,,,H,1,HC,,,14,ppm,,,,4.8,,,167692,30129,2
1,,,H,1,H,,aliased,10801.612,Hz,,,,4.772,,,168113,30149,1
2,,,H,1,H,3,aliased,13513.514,Hz,,,,4.772,,,168113,30149,1
3,,,C,13,C,2,aliased,16296.937,Hz,,,,36,,,168113,30149,1
1,,,H,1,H,,aliased,10799.136,Hz,,,,4.772,,,168114,30149,2
2,,,H,1,H,3,aliased,12626.263,Hz,,,,4.772,,,168114,30149,2
3,,,N,15,HN,2,aliased,2553.626,Hz,,,,119,,,168114,30149,2
1,,,H,1,H,,aliased,10799.136,Hz,,,,4.772,,,168115,30149,3
2,,,H,1,H,3,aliased,13513.514,Hz,,,,4.772,,,168115,30149,3
3,,,C,13,C-aromatic,2,aliased,6337.136,Hz,,,,127,,,168115,30149,3
1,,,H,1,H,,,14,ppm,,,,4.7,,,168137,30150,1
2,,,N,15,N,,,32,ppm,,,,118,,,168137,30150,1
3,,,H,1,H,,,14,ppm,,,,4.7,,,168137,30150,1
1,,,H,1,H,,,13,ppm,,,,4.7,,,168138,30150,2
2,,,C,13,C-aromatic,,,40,ppm,,,,120,,,168138,30150,2
3,,,H,1,H,,,13,ppm,,,,4.7,,,168138,30150,2
1,,,H,1,H,,,12,ppm,,,,4.7,,,168139,30150,3
2,,,C,13,C-aliphatic,,aliased,45,ppm,,,,22,,,168139,30150,3
3,,,H,1,H,,,12,ppm,,,,4.7,,,168139,30150,3
1,,,H,1,H,,,11,ppm,,,,4.7,,,168204,30153,1
2,,,C,13,C,,aliased,31,ppm,,,,38.3,,,168204,30153,1
3,,,H,1,H-aliphatic,,,14,ppm,,,,4.7,,,168204,30153,1
1,,,H,1,H,,,11,ppm,,,,4.7,,,168205,30153,2
2,,,N,15,N,,,26,ppm,,,,118,,,168205,30153,2
3,,,H,1,HN,,,14,ppm,,,,4.7,,,168205,30153,2
1,,,H,1,H,,not observed,20,ppm,,,,4.76,,,168553,30176,1
1,,,H,1,H,,,11,ppm,,,,4.76,,,168599,30178,1
1,,,proton,1,H,,,11,ppm,,,,4.76,,,168618,30179,1
1,,,H,1,H,,not observed,12,ppm,,,,4.76,,,168654,30181,1
2,,,H,1,H,,not observed,12,ppm,,,,4.76,,,168654,30181,1
1,,,N,15,N,,,,Hz,,,,,,,168698,30185,1
2,,,H,1,H,,aliased,,Hz,,,,,,,168698,30185,1
3,,,N,15,HN,,aliased,,Hz,,,,,,,168698,30185,1
1,,,C,13,C,,,,Hz,,,,,,,168699,30185,2
2,,,H,1,H,,aliased,,Hz,,,,,,,168699,30185,2
3,,,C,13,HC,,aliased,,Hz,,,,,,,168699,30185,2
1,,,H,1,H,,,12626.263,Hz,,,,4.773,,,168722,30186,1
2,,,N,15,HN,,aliased,1733.703,Hz,,,,116.277,,,168722,30186,1
3,,,C,13,C,,aliased,12903.226,Hz,,,,42.993,,,168722,30186,1
1,,,H,1,H-aliphatic,,,13,ppm,,,,4.696,,,168954,30199,1
2,,,H,1,H-aliphatic,,,16.019154,ppm,,,,4.696,,,168954,30199,1
3,,,C,13,C,,folded,50.0003,ppm,,,,69.5,,,168954,30199,1
1,,,H,1,HN,,,16.019154,ppm,,,,4.696,,,168955,30199,2
2,,,H,1,H,,,13,ppm,,,,4.696,,,168955,30199,2
3,,,N,15,N,,folded,26,ppm,,,,117,,,168955,30199,2
1,,,H,1,HN,,,2500,Hz,,,,4.85,,,169067,30204,1
2,,,H,1,H,,,5000,Hz,,,,4.85,,,169067,30204,1
3,,,N,15,HN,,aliased,680,Hz,,,,116,,,169067,30204,1
1,,,H,1,H,,,8012,Hz,,,,4.85,,,169068,30204,2
2,,,H,1,H,,,8012,Hz,,,,4.85,,,169068,30204,2
3,,,C,13,CA,,aliased,4824,Hz,,,,43,,,169068,30204,2
1,,,H,1,H-aliphatic,,not observed,6000,Hz,,,,4.773,,,169113,30206,1
2,,,H,1,H-aliphatic,,not observed,6000,Hz,,,,4.773,,,169113,30206,1
3,,,C,13,C-aliphatic,,not observed,12000,Hz,,,,39,,,169113,30206,1
1,,,H,1,H,,aliased,8.685085414,ppm,,,,4.772999763,,,169402,30220,1
2,,,C,13,C-aliphatic,,aliased,66.244482528,ppm,,,,43.03099823,,,169402,30220,1
3,,,H,1,H-aliphatic,,aliased,6.604482213,ppm,,,,4.772999763,,,169402,30220,1
1,,,H,1,H,,aliased,14.031099142,ppm,,,,4.772999763,,,169403,30220,2
2,,,N,15,N,,aliased,29.989505443,ppm,,,,118.851997375,,,169403,30220,2
3,,,H,1,HN,,aliased,14.011870083,ppm,,,,4.772999763,,,169403,30220,2
1,,,H,1,H-aromatic,,aliased,15.995552994,ppm,,,,4.772999763,,,169425,30221,1
2,,,C,13,C-aromatic,,aliased,79.993339589,ppm,,,,43.03099823,,,169425,30221,1
3,,,H,1,H,,aliased,14.031187008,ppm,,,,4.772999763,,,169425,30221,1
1,,,H,1,H-aliphatic,,aliased,8.685695099,ppm,,,,4.772999763,,,169426,30221,2
2,,,C,13,C-aliphatic,,aliased,66.244482528,ppm,,,,43.03099823,,,169426,30221,2
3,,,H,1,H,,aliased,14.031187008,ppm,,,,4.772999763,,,169426,30221,2
1,,,H,1,HN,,aliased,8.367342789,ppm,,,,4.815999984,,,169427,30221,3
2,,,N,15,N,,aliased,31.998205698,ppm,,,,118.305000305,,,169427,30221,3
3,,,H,1,H,,aliased,16.767434683,ppm,,,,4.815999984,,,169427,30221,3
1,,,H,1,HN,,aliased,16.014617216,ppm,,,,4.773,,,169447,30222,1
2,,,N,15,N,,aliased,34.997730341,ppm,,,,117.079,,,169447,30222,1
3,,,H,1,H,,aliased,16.014617216,ppm,,,,4.773,,,169447,30222,1
1,,,H,1,H-aromatic,,aliased,14.019506193,ppm,,,,6.073,,,169448,30222,2
2,,,C,13,C-aromatic,,aliased,40.291186258,ppm,,,,127.736,,,169448,30222,2
3,,,H,1,H,,aliased,14.019506193,ppm,,,,6.073,,,169448,30222,2
1,,,H,1,H-aliphatic,,aliased,14.019506193,ppm,,,,4.773,,,169449,30222,3
2,,,N,15,C-aliphatic,,aliased,70.014740325,ppm,,,,45.736,,,169449,30222,3
3,,,H,1,H,,aliased,14.019506193,ppm,,,,4.773,,,169449,30222,3
1,,,H,1,HN,,aliased,16.014617216,ppm,,,,4.773,,,169469,30223,1
2,,,N,15,N,,aliased,34.997730341,ppm,,,,117.079,,,169469,30223,1
3,,,H,1,H,,aliased,16.014617216,ppm,,,,4.773,,,169469,30223,1
1,,,H,1,H-aromatic,,aliased,14.019506193,ppm,,,,6.073,,,169470,30223,2
2,,,C,13,C-aromatic,,aliased,40.291186258,ppm,,,,127.736,,,169470,30223,2
3,,,H,1,H,,aliased,14.019506193,ppm,,,,6.073,,,169470,30223,2
1,,,H,1,H-aliphatic,,aliased,14.019506193,ppm,,,,4.773,,,169471,30223,3
2,,,C,13,C-aliphatic,,aliased,70.014740325,ppm,,,,45.736,,,169471,30223,3
3,,,H,1,H,,aliased,14.019506193,ppm,,,,4.773,,,169471,30223,3
1,,,H,1,H,,aliased,12.044,ppm,,,,5.028,,,169517,30225,1
2,,,H,1,H,,aliased,12.000,ppm,,,,5.028,,,169517,30225,1
1,,,H,1,H,,aliased,7.503,ppm,,,,3.294,,,169518,30225,2
2,,,C,13,C,,aliased,79.993,ppm,,,,42.025,,,169518,30225,2
1,,,H,1,H,,,12.044,ppm,,,,4.997,,,169543,30226,1
2,,,H,1,H,,,12.000,ppm,,,,4.994,,,169543,30226,1
1,,,H,1,H,,,7.511,ppm,,,,3.252,,,169544,30226,2
2,,,C,13,C,,,79.896,ppm,,,,43.034,,,169544,30226,2
1,,,H,1,H,,aliased,11.98,ppm,,,,4.88,,,169632,30232,1
2,,,C,13,C,,aliased,150.6,ppm,,,,75.19,,,169632,30232,1
2,,,H,1,H,,aliased,11.98,ppm,,,,4.876,,,169650,30233,1
2,,,H,1,N,,aliased,11.98,ppm,,,,4.876,,,169650,30233,1
1,,,H,1,HN,,not observed,14.0021,ppm,,,,4.698,,,169920,30247,1
2,,,N,15,N,,not observed,33.0001,ppm,,,,116.0,,,169920,30247,1
3,,,H,1,HN,,not observed,14.0021,ppm,,,,4.698,,,169920,30247,1
1,,,H,1,H-aliphatic,,not observed,14.0021,ppm,,,,4.698,,,169921,30247,2
2,,,C,13,C-aliphatic,,folded,41.0006,ppm,,,,25.500,,,169921,30247,2
3,,,H,1,H-aliphatic,,not observed,14.0021,ppm,,,,4.698,,,169921,30247,2
1,,,H,1,H-aromatic,,not observed,14.0021,ppm,,,,4.698,,,169922,30247,3
2,,,C,13,C-aromatic,,not observed,28.0000,ppm,,,,123.000,,,169922,30247,3
3,,,H,1,H-aromatic,,not observed,14.0021,ppm,,,,4.698,,,169922,30247,3
1,,,N,15,HN,,not observed,2270.660,Hz,,,,117.5,,,169959,30249,1
2,,,H,1,H,,not observed,9613.220,Hz,,,,4.71,,,169959,30249,1
3,,,H,1,HN,,not observed,4010.882,Hz,,,,7.71,,,169959,30249,1
1,,,C,13,C-aliphatic,,not observed,14085.647,Hz,,,,42.66,,,169960,30249,2
2,,,H,1,H,,not observed,9627.692,Hz,,,,4.71,,,169960,30249,2
3,,,H,1,H-aliphatic,,not observed,6016.322,Hz,,,,4.71,,,169960,30249,2
1,,,H,1,H,,,22,ppm,,,,4.76,,,170049,30253,1
2,,,H,1,H,,,22,ppm,,,,4.76,,,170049,30253,1
1,,,H,1,H,,,22,ppm,,,,4.76,,,170072,30254,1
2,,,H,1,H,,,22,ppm,,,,4.76,,,170072,30254,1
1,,,H,1,H,,,22,ppm,,,,4.76,,,170095,30255,1
2,,,H,1,H,,,22,ppm,,,,4.76,,,170095,30255,1
1,,,H,1,H,,,13.0,ppm,,,,4.70,,,170171,30259,1
2,,,H,1,H,,,13.0,ppm,,,,4.70,,,170171,30259,1
1,,,H,1,H,2,,13.0,ppm,,,,4.70,,,170187,30260,1
2,,,H,1,H,1,,13.0,ppm,,,,4.70,,,170187,30260,1
1,,,H,1,H,,,8012.820,ppm,,,,4.682,,,170253,30263,1
2,,,H,1,H,,,8012.820,ppm,,,,4.682,,,170253,30263,1
3,,,H,1,H,,,8012.820,ppm,,,,4.682,,,170253,30263,1
1,,,H,1,HN,,not observed,17,ppm,,,,4.76,,,170346,30271,1
2,,,N,15,N,,not observed,32,ppm,,,,119.5,,,170346,30271,1
2,,,H,1,H,2,aliased,11.98,ppm,,,,4.79,,,170384,30274,1
2,,,H,1,H,2,aliased,11.98,ppm,,,,4.69,,,170449,30281,1
1,,,H,1,H,,,10.0021,ppm,,,,4.7,,,170473,30282,1
2,,,H,1,H,,,10.0000,ppm,,,,4.7,,,170473,30282,1
1,,,H,1,H,,,22.9703,ppm,,,,4.69,,,170474,30282,2
2,,,H,1,H,,,23.0000,ppm,,,,4.69,,,170474,30282,2
1,,,H,1,H,,,10.0021,ppm,,,,4.7,,,170497,30283,1
2,,,H,1,H,,,10.0000,ppm,,,,4.7,,,170497,30283,1
1,,,H,1,H,,,22.9703,ppm,,,,4.69,,,170498,30283,2
2,,,H,1,H,,,23.0000,ppm,,,,4.69,,,170498,30283,2
1,,,H,1,H,,not observed,11204.482,Hz,,,,4.708,,,170603,30288,1
2,,,H,1,H,,not observed,7998.400,Hz,,,,4.706,,,170603,30288,1
3,,,C,13,C,,not observed,14077.072,Hz,,,,43.064,,,170603,30288,1
1,,,H,1,HN,,not observed,6997.901,Hz,,,,4.745,,,170604,30288,2
2,,,H,1,HN,,not observed,6998.021,Hz,,,,4.745,,,170604,30288,2
3,,,N,15,N,,not observed,1519.526,Hz,,,,118.094,,,170604,30288,2
1,,,H,1,H-aromatic,,not observed,11204.482,Hz,,,,4.708,,,170605,30288,3
2,,,H,1,H-aromatic,,not observed,6397.953,Hz,,,,4.706,,,170605,30288,3
3,,,C,13,C,,not observed,8045.052,Hz,,,,125.064,,,170605,30288,3
1,,,C,13,C-aliphatic,,aliased,26,ppm,,,,43,,,170849,30303,1
2,,,H,1,H-aliphatic,,,12,ppm,,,,6,,,170849,30303,1
3,,,H,1,H,,,12,ppm,,,,4.8,,,170849,30303,1
1,,,N,15,N,,,28,ppm,,,,118,,,170850,30303,2
2,,,H,1,HN,,,12,ppm,,,,8,,,170850,30303,2
3,,,H,1,H,,,12,ppm,,,,4.8,,,170850,30303,2
1,,,C,13,C-aromatic,,,12,ppm,,,,128,,,170851,30303,3
2,,,H,1,H-aromatic,,,12,ppm,,,,8,,,170851,30303,3
3,,,H,1,H,,,12,ppm,,,,4.8,,,170851,30303,3
1,,,C,13,C-aromatic,3,aliased,30,ppm,,,,127,,,170986,30309,1
2,,,H,1,H-aliphatic,,aliased,12,ppm,,,,4.802,,,170986,30309,1
3,,,H,1,H-aromatic,1,,4,ppm,,,,8,,,170986,30309,1
1,,,C,13,C-aliphatic,3,aliased,64,ppm,,,,40.4,,,170987,30309,2
2,,,H,1,H-aliphatic,,aliased,12,ppm,,,,4.802,,,170987,30309,2
3,,,H,1,H-aliphatic,1,,12,ppm,,,,4.802,,,170987,30309,2
1,,,N,15,N,3,aliased,28,ppm,,,,118.2,,,170988,30309,3
2,,,H,1,H-aliphatic,,aliased,12,ppm,,,,4.802,,,170988,30309,3
3,,,H,1,HN,1,,12,ppm,,,,4.802,,,170988,30309,3
1,,,N,15,N,,aliased,32,ppm,,,,118.8,,,171009,30310,1
2,,,H,1,H-aliphatic,,aliased,12,ppm,,,,4.86,,,171009,30310,1
3,,,H,1,HN,,,12,ppm,,,,4.86,,,171009,30310,1
1,,,C,13,C-aliphatic,3,aliased,64,ppm,,,,41.5,,,171010,30310,2
2,,,H,1,H-aliphatic,,aliased,12,ppm,,,,4.86,,,171010,30310,2
3,,,H,1,H-aliphatic,1,,12,ppm,,,,4.86,,,171010,30310,2
1,,,H,1,H-aliphatic,,,11,ppm,,,,4.7,,,171047,30312,1
2,,,H,1,H,,,11,ppm,,,,1.7,,,171047,30312,1
3,,,C,13,C-aliphatic,,folded,44,ppm,,,,72,,,171047,30312,1
1,,,H,1,H-aromatic,,,11,ppm,,,,4.7,,,171048,30312,2
2,,,H,1,H,,,11,ppm,,,,4.7,,,171048,30312,2
3,,,C,13,C-aromatic,,folded,44,ppm,,,,204,,,171048,30312,2
1,,,H,1,HN,,,11,ppm,,,,4.7,,,171049,30312,3
2,,,H,1,H,,,11,ppm,,,,4.7,,,171049,30312,3
3,,,N,15,N,,folded,27.6,ppm,,,,119.0,,,171049,30312,3
1,,,H,1,HN,3,,9615.3846,Hz,,,,4.77,,,171071,30313,1
2,,,H,1,H,,aliased,9615.3846,Hz,,,,4.77,,,171071,30313,1
3,,,N,15,N,1,aliased,2000,Hz,,,,118.25,,,171071,30313,1
1,,,H,1,H-aliphatic,3,,9615.3846,Hz,,,,4.77,,,171072,30313,2
2,,,H,1,H,,aliased,9615.3846,Hz,,,,4.77,,,171072,30313,2
3,,,C,13,C-aliphatic,1,aliased,8849.5575,Hz,,,,69.96,,,171072,30313,2
1,,,H,1,H-aromatic,3,,9615.3846,Hz,,,,4.77,,,171073,30313,3
2,,,H,1,H,,aliased,9615.3846,Hz,,,,4.77,,,171073,30313,3
3,,,C,13,C-aromatic,1,aliased,8849.5575,Hz,,,,69.96,,,171073,30313,3
1,,,H,1,H,,,11.0082,ppm,,,,4.697,,,171106,30315,1
2,,,H,1,H,,,11.0082,ppm,,,,4.697,,,171106,30315,1
1,,,H,1,HN,,,7211.556,Hz,,,,4.76,,,171148,30317,1
1,,,H,1,H,,,11.9705,ppm,,,,4.699,,,171166,30318,1
1,,,H,1,H,,,12,ppm,,,,4.773,,,171233,30321,1
2,,,H,1,H-aromatic,,,8,ppm,,,,4.773,,,171233,30321,1
3,,,C,13,C-aromatic,,,30,ppm,,,,124,,,171233,30321,1
1,,,H,1,H,,,12,ppm,,,,4.773,,,171234,30321,2
2,,,H,1,H,,,14,ppm,,,,4.773,,,171234,30321,2
3,,,C,13,C-aliphatic,,,67,ppm,,,,41.501,,,171234,30321,2
1,,,H,1,H,,,12,ppm,,,,4.773,,,171235,30321,3
2,,,H,1,HN,,,7,ppm,,,,8.280,,,171235,30321,3
3,,,N,15,N,,,34,ppm,,,,118,,,171235,30321,3
1,,,H,1,H1,,,,,,,,,,,171252,30322,1
2,,,C,13,C1,,,,,,,,,,,171252,30322,1
3,,,C,13,C2,,,,,,,,,,,171252,30322,1
4,,,H,1,H2,,,,,,,,,,,171252,30322,1
1,,,H,1,HC,,,,,,,,,,,171253,30322,2
2,,,C,13,C,,,,,,,,,,,171253,30322,2
3,,,N,15,N,,,,,,,,,,,171253,30322,2
4,,,H,1,HN,,,,,,,,,,,171253,30322,2
1,,,H,1,H1,,,,,,,,,,,171340,30327,1
2,,,C,13,C1,,,,,,,,,,,171340,30327,1
3,,,C,13,C2,,,,,,,,,,,171340,30327,1
4,,,H,1,H2,,,,,,,,,,,171340,30327,1
1,,,H,1,HC,,,,,,,,,,,171341,30327,2
2,,,C,13,C,,,,,,,,,,,171341,30327,2
3,,,N,15,N,,,,,,,,,,,171341,30327,2
4,,,H,1,HN,,,,,,,,,,,171341,30327,2
1,,,H,1,H,,,12,ppm,,,,4.697,,,171540,30337,1
2,,,H,1,H,,,12,ppm,,,,4.697,,,171540,30337,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,171557,30338,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,171558,30338,2
2,,,C,13,C-aliphatic,,,100,ppm,,,,50,,,171558,30338,2
1,,,H,1,H,2,,14,ppm,,,,4.75,,,171577,30339,1
2,,,H,1,H,1,,14,ppm,,,,4.75,,,171577,30339,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,171612,30341,1
2,,,C,13,C,,,210,ppm,,,,105,,,171612,30341,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,171613,30341,2
2,,,C,13,C,,,160,ppm,,,,80,,,171613,30341,2
1,,,H,1,H,,,12,ppm,,,,4.7,,,171614,30341,3
2,,,H,1,H,,,12,ppm,,,,4.7,,,171614,30341,3
1,,,H,1,H,,,12,ppm,,,,4.7,,,171615,30341,4
2,,,H,1,H,,,12,ppm,,,,4.7,,,171615,30341,4
1,,,H,1,H,,,16,ppm,,,,4.700,,,171634,30342,1
2,,,H,1,H,,,16,ppm,,,,4.700,,,171634,30342,1
1,,,H,1,H,,,12,,,,,,,,171651,30343,1
2,,,H,1,H,,,12,,,,,,,,171651,30343,1
1,,,H,1,H,,,12,,,,,,,,171652,30343,2
2,,,H,1,H,,,12,,,,,,,,171652,30343,2
1,,,H,1,H,,,12,,,,,,,,171653,30343,3
2,,,C,13,C,,,160,,,,,,,,171653,30343,3
1,,,H,1,H,,,12,ppm,,,,4.7,,,171670,30344,1
2,,,C,13,C,,,160,ppm,,,,10,,,171670,30344,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,171671,30344,2
2,,,H,1,H,,,12,ppm,,,,4.7,,,171671,30344,2
1,,,H,1,H,,,12,ppm,,,,4.7,,,171672,30344,3
2,,,H,1,H,,,12,ppm,,,,4.7,,,171672,30344,3
1,,,H,1,HN,,,3300.701,ppm,,,,599.749,,,171791,30350,1
2,,,N,15,HN,,folded,2000.000,Hz,,,,60.779,,,171791,30350,1
1,,,H,1,H-aliphatic,,,8600.301,Hz,,,,599.749,,,171792,30350,2
2,,,C,13,C-aliphatic,,,21116.518,Hz,,,,150.811,,,171792,30350,2
1,,,H,1,H,,,10.5,ppm,,,,4.76,,,171793,30350,3
2,,,H,1,H,,,10.5,ppm,,,,4.76,,,171793,30350,3
1,,,H,1,H,2,,14,ppm,,,,4.75,,,171812,30351,1
2,,,H,1,H,1,,14,ppm,,,,4.75,,,171812,30351,1
1,,,H,1,H-aliphatic,,,14,ppm,,,,4.771,,,171833,30352,1
2,,,C,13,C-aliphatic,,,76,ppm,,,,42,,,171833,30352,1
3,,,H,1,H,,,14,ppm,,,,4.771,,,171833,30352,1
1,,,H,1,H-aromatic,,,14,ppm,,,,4.771,,,171834,30352,2
2,,,C,13,C-aromatic,,,30,ppm,,,,125,,,171834,30352,2
3,,,H,1,H,,,14,ppm,,,,4.771,,,171834,30352,2
1,,,H,1,HN,,,14,ppm,,,,4.771,,,171835,30352,3
2,,,N,15,N,,,34,ppm,,,,110,,,171835,30352,3
3,,,H,1,H,,,14,ppm,,,,4.771,,,171835,30352,3
1,,,H,1,H,2,,14,ppm,,,,4.75,,,171879,30354,1
2,,,H,1,H,1,,14,ppm,,,,4.75,,,171879,30354,1
1,,,H,1,H-aliphatic,,,9615.385,Hz,,,,10.76972,,,172157,30367,1
2,,,C,13,C-aliphatic,3,folded,8756.567,Hz,,,,48.79335,,,172157,30367,1
3,,,H,1,H-aliphatic,2,,9615.385,Hz,,,,10.76972,,,172157,30367,1
1,,,H,1,H-aliphatic,,,10000.000,ppm,,,,10.56367,,,172158,30367,2
2,,,C,13,C-aliphatic,3,folded,8756.567,ppm,,,,49.79335,,,172158,30367,2
3,,,H,1,H-aliphatic,2,,9276.438,ppm,,,,11.01581,,,172158,30367,2
1,,,H,1,H-aliphatic,,,9615.385,Hz,,,,10.78134,,,172159,30367,3
2,,,N,15,N,3,,1946.283,Hz,,,,128.7677,,,172159,30367,3
3,,,H,1,HN,2,,4356.971,Hz,,,,10.78134,,,172159,30367,3
1,,,H,1,H,,,7183.9,Hz,,,,4.7,,,172215,30371,1
2,,,H,1,H,,,7183.9,Hz,,,,4.7,,,172215,30371,1
1,,,H,1,H,,,9013.85,,,,,,,,172258,30373,1
2,,,H,1,H,,,4950.5,,,,,,,,172258,30373,1
3,,,C,13,C-aliphatic,,,13736.26,,,,,,,,172258,30373,1
1,,,H,1,HN,,,12,ppm,,,,4.7,,,172281,30374,1
2,,,H,1,H-aliphatic,,folded,12,ppm,,,,4.7,,,172281,30374,1
3,,,N,15,15N,,aliased,28,ppm,,,,118,,,172281,30374,1
1,,,H,1,HN,,,12,ppm,,,,4.7,,,172282,30374,2
2,,,H,1,H-aliphatic,,,12,ppm,,,,4.7,,,172282,30374,2
3,,,N,15,15N,,aliased,28,ppm,,,,118,,,172282,30374,2
1,,,H,1,H-aliphatic,,,10,ppm,,,,4.7,,,172283,30374,3
2,,,H,1,H-aliphatic,,,10,ppm,,,,4.7,,,172283,30374,3
3,,,C,13,C,,,80,ppm,,,,100,,,172283,30374,3
1,,,H,1,H-aliphatic,,,10,ppm,,,,4.7,,,172284,30374,4
2,,,H,1,H-aliphatic,,folded,10,ppm,,,,4.7,,,172284,30374,4
3,,,C,13,C,,,80,ppm,,,,100,,,172284,30374,4
2,,,C,13,CA,,,100.00,ppm,,,,4.76,,,172396,30380,1
2,,,N,15,HN,,,35.00,ppm,,,,4.76,,,172396,30380,1
2,,,H,1,H,,,11.9705,ppm,,,,4.76,,,172396,30380,1
1,,,H,1,H,,,11.9705,ppm,,,,4.76,,,172416,30381,1
2,,,C,12,C,,,100,ppm,,,,4.76,,,172416,30381,1
3,,,N,14,HN,,,35,ppm,,,,4.76,,,172416,30381,1
2,,,H,1,H,,,11.9705,ppm,,,,4.76,,,172435,30382,1
2,,,C,13,C,,,100.00,ppm,,,,4.76,,,172435,30382,1
2,,,N,15,HN,,,35.00,ppm,,,,4.76,,,172435,30382,1
1,,,H,1,H,,,20161.290,Hz,,,,4.773,,,172495,30386,1
2,,,H,1,H,,,20000.000,Hz,,,,4.773,,,172495,30386,1
1,,,H,1,H,,,20161.290,Hz,,,,4.773,,,172496,30386,2
2,,,H,1,H,,,19970.045,Hz,,,,4.773,,,172496,30386,2
1,,,H,1,HN,2,,11,ppm,,,,4.688,,,172537,30389,1
2,,,N,15,N,1,,22,ppm,,,,117.8,,,172537,30389,1
1,,,H,1,HN,2,,11,ppm,,,,4.688,,,172555,30390,1
2,,,N,15,N,1,,22,ppm,,,,117.8,,,172555,30390,1
1,,,H,1,HN,,,11,ppm,,,,4.703,,,172573,30391,1
2,,,N,15,N,,,30,ppm,,,,117.6,,,172573,30391,1
1,,,H,1,H,,,6009.615,ppm,,,,2786.97,,,172636,30396,1
2,,,C,13,CA,,,11319.045,ppm,,,,4401.52,,,172636,30396,1
1,,,H,1,H,,,8802.817,ppm,,,,2815.73,,,172637,30396,2
2,,,N,15,N,,,2000.000,ppm,,,,5979.97,,,172637,30396,2
1,,,H,1,H,,,6009.615,ppm,,,,2776.52,,,172638,30396,3
2,,,H,1,H,,,6009.594,ppm,,,,2776.52,,,172638,30396,3
1,,,H,1,H,,,6009.615,ppm,,,,2760.41,,,172639,30396,4
2,,,H,1,CA,,,6009.595,ppm,,,,2760.41,,,172639,30396,4
1,,,H,1,H-aromatic,,aliased,13586.957,Hz,,,,4.78,,,172696,30399,1
2,,,H,1,H,,aliased,12755.102,Hz,,,,4.78,,,172696,30399,1
3,,,C,13,C-aromatic,,aliased,6738.544,Hz,,,,125,,,172696,30399,1
1,,,H,1,HN,,aliased,13586.957,Hz,,,,4.78,,,172697,30399,2
2,,,H,1,H,,aliased,12755.102,Hz,,,,4.78,,,172697,30399,2
3,,,N,15,N,,aliased,2973.00,Hz,,,,117.5,,,172697,30399,2
1,,,H,1,H-aliphatic,,aliased,13586.957,Hz,,,,4.78,,,172698,30399,3
2,,,H,1,H,,aliased,12755.102,Hz,,,,4.78,,,172698,30399,3
3,,,C,13,C-aliphatic,,aliased,5133.470,Hz,,,,43,,,172698,30399,3
1,,,H,1,H,2,,12,ppm,,,,4.76,,,172861,30406,1
2,,,H,1,H,1,,12,ppm,,,,4.76,,,172861,30406,1
1,,,H,1,H,2,,12,ppm,,,,4.76,,,172862,30406,2
2,,,H,1,H,1,,12,ppm,,,,4.76,,,172862,30406,2
1,,,H,1,H,2,,9615.385,Hz,,,,4.81,,,172879,30407,1
2,,,H,1,H,1,,9615.385,Hz,,,,4.81,,,172879,30407,1
1,,,H,1,H,2,,8012.820,Hz,,,,2351.05,,,172897,30408,1
2,,,H,1,H,1,,8002.124,Hz,,,,2351.05,,,172897,30408,1
1,,,H,1,1H,,,8012.820,Hz,,,,2345.05,,,172898,30408,2
2,,,H,1,1H,,,8002.124,Hz,,,,2345.05,,,172898,30408,2
1,,,H,1,1H,2,,12019.230,Hz,,,,2348.05,,,172899,30408,3
2,,,N,15,15N,1,,2000.000,Hz,,,,5979.97,,,172899,30408,3
1,,,H,1,1H,2,,8012.820,Hz,,,,2345.05,,,172900,30408,4
2,,,C,13,13C,1,,20831.980,Hz,,,,9379.65,,,172900,30408,4
1,,,H,1,H,2,,12,ppm,,,,4.76,,,172919,30409,1
2,,,H,1,H,1,,12,ppm,,,,4.76,,,172919,30409,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,172966,30411,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,172966,30411,1
1,,,H,1,H,2,,11,ppm,,,,4.79,,,172983,30412,1
2,,,H,1,H,1,,11,ppm,,,,4.79,,,172983,30412,1
1,,,H,1,H,2,,9615.39,Hz,,,,4.804,,,173018,30414,1
2,,,H,1,H,1,,9615.39,Hz,,,,4.805,,,173018,30414,1
1,,,H,1,H,,,9615.385,Hz,,,,4.791,,,173034,30415,1
2,,,H,1,H,,,9615.385,Hz,,,,4.781,,,173034,30415,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173050,30416,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173050,30416,1
1,,,H,1,HN,,,10504.202,Hz,,,,4.802,,,173086,30418,1
2,,,H,1,H,,,10504.202,Hz,,,,4.802,,,173086,30418,1
3,,,N,15,N,,,2481.851,Hz,,,,120.133,,,173086,30418,1
1,,,H,1,H,,folded,13,ppm,,,,4.629,,,173103,30419,1
2,,,H,1,H,,folded,13,ppm,,,,4.695,,,173103,30419,1
1,,,H,1,H,,folded,13,ppm,,,,4.697,,,173120,30420,1
2,,,H,1,H,,folded,13,ppm,,,,4.697,,,173120,30420,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173261,30427,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173261,30427,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173277,30428,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173277,30428,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173293,30429,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173293,30429,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173309,30430,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173309,30430,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173327,30431,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173327,30431,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173343,30432,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173343,30432,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173359,30433,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173359,30433,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173375,30434,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173375,30434,1
1,,,H,1,H,,,9.0,ppm,,,,4.5,,,173391,30435,1
2,,,H,1,H,,,10.0,ppm,,,,5.0,,,173391,30435,1
1,,,C,13,CA,,,7211,Hz,,,,4.7,,,173466,30439,1
2,,,N,15,HN,,,3267,Hz,,,,4.7,,,173466,30439,1
3,,,H,1,H,,,7211,Hz,,,,4.7,,,173466,30439,1
1,,,C,13,CA,,,7211,Hz,,,,4.7,,,173484,30440,1
2,,,N,15,HN,,,3267,Hz,,,,4.7,,,173484,30440,1
3,,,H,1,H,,,7211,Hz,,,,4.7,,,173484,30440,1
1,,,C,13,CA,,,7211,Hz,,,,4.7,,,173502,30441,1
2,,,N,15,HN,,,3267,Hz,,,,4.7,,,173502,30441,1
3,,,H,1,H,,,7211,Hz,,,,4.7,,,173502,30441,1
1,,,C,13,CA,,,7211,Hz,,,,4.7,,,173520,30442,1
2,,,N,15,HN,,,3267,Hz,,,,4.7,,,173520,30442,1
3,,,H,1,H,,,7211,Hz,,,,4.7,,,173520,30442,1
1,,,H,1,H,2,,8012.82,Hz,,,,2350.94,,,173539,30443,1
2,,,C,13,H,1,,8012.82,Hz,,,,2350.94,,,173539,30443,1
1,,,H,1,H,2,,6009.615,Hz,,,,2350.94,,,173540,30443,2
2,,,H,1,H,1,,6009.615,Hz,,,,2350.94,,,173540,30443,2
1,,,H,1,H,,,8012.820,Hz,,,,2341.80,,,173541,30443,3
2,,,C,13,C,,,5030.936,Hz,,,,15593.97,,,173541,30443,3
1,,,H,1,HN,,,8802.817,Hz,,,,2350.90,,,173542,30443,4
2,,,N,15,N,,,2000.00,Hz,,,,5979.97,,,173542,30443,4
1,,,H,1,H-aliphatic,,,16.662973,ppm,,,,4.78,,,173580,30445,1
2,,,H,1,H-aliphatic,,,11.902123,ppm,,,,7.78,,,173580,30445,1
3,,,C,13,C-aliphatic,,aliased,41.415689,ppm,,,,43,,,173580,30445,1
1,,,H,1,H-aromatic,,,8.331487,ppm,,,,4.78,,,173581,30445,2
2,,,H,1,H-aliphatic,,,11.902123,ppm,,,,7.78,,,173581,30445,2
3,,,C,13,C-aromatic,,,33.131673,ppm,,,,127,,,173581,30445,2
1,,,H,1,HN,,,8.331487,ppm,,,,4.78,,,173582,30445,3
2,,,H,1,H-aliphatic,,,11.902123,ppm,,,,4.78,,,173582,30445,3
3,,,N,15,N,,aliased,32.885002,ppm,,,,119,,,173582,30445,3
1,,,H,1,H,,,6009.615,Hz,,,,2347.81,,,173684,30451,1
2,,,H,1,H,,,6009.594,Hz,,,,2347.81,,,173684,30451,1
1,,,H,1,H,,,6009.615,Hz,,,,2347.81,,,173685,30451,2
2,,,H,1,H,,,6009.595,Hz,,,,2347.81,,,173685,30451,2
1,,,H,1,H,,,6009.615,Hz,,,,2350.76,,,173686,30451,3
2,,,C,13,C,,,11319.654,Hz,,,,4401.52,,,173686,30451,3
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173749,30454,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173749,30454,1
1,,,H,1,H,,,12000,Hz,,,,4.75,,,173834,30459,1
2,,,H,1,H,,,12000,Hz,,,,4.75,,,173834,30459,1
1,,,H,1,H,2,,9500,Hz,,,,4.75,,,173852,30460,1
2,,,H,1,H,1,,9500,Hz,,,,4.75,,,173852,30460,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173870,30461,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173870,30461,1
1,,,H,1,H,,,12000,Hz,,,,4.75,,,173888,30462,1
2,,,H,1,H,,,12000,Hz,,,,4.75,,,173888,30462,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173906,30463,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173906,30463,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173924,30464,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173924,30464,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173942,30465,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173942,30465,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173960,30466,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173960,30466,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173978,30467,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173978,30467,1
1,,,H,1,H,2,,12000,Hz,,,,4.75,,,173996,30468,1
2,,,H,1,H,1,,12000,Hz,,,,4.75,,,173996,30468,1
1,,,H,1,H,3,aliased,13,ppm,,,,4.75,,,174015,30469,1
2,,,N,15,N,1,aliased,34,ppm,,,,117,,,174015,30469,1
3,,,HN,1,HN,2,aliased,13,ppm,,,,4.75,,,174015,30469,1
1,,,H,1,H,3,aliased,13,ppm,,,,4.75,,,174016,30469,2
2,,,C,13,C,1,aliased,78,ppm,,,,39,,,174016,30469,2
3,,,HC,1,H,2,aliased,13,ppm,,,,4.75,,,174016,30469,2
1,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174095,30473,1
2,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174095,30473,1
1,,,H,1,HN,,,10416.667,Hz,,,,4.677,,,174113,30474,1
2,,,N,15,HN,,folded,1600.000,Hz,,,,118.485,,,174113,30474,1
3,,,C,13,C-aliphatic,,,8000.000,Hz,,,,42.640,,,174113,30474,1
4,,,H,1,H-aliphatic,,folded,10000.000,Hz,,,,4.677,,,174113,30474,1
1,,,H,1,H-aliphatic,,,10416.667,Hz,,,,4.677,,,174114,30474,2
2,,,C,13,C-aliphatic,,,8000.000,Hz,,,,42.640,,,174114,30474,2
3,,,C,13,C-aliphatic,,,8000.000,Hz,,,,42.640,,,174114,30474,2
4,,,H,1,H-aliphatic,,folded,10000.000,Hz,,,,4.667,,,174114,30474,2
1,,,H,1,H,2,,12,ppm,,,,4.701,,,174148,30476,1
2,,,H,1,H,1,,12,ppm,,,,4.701,,,174148,30476,1
1,,,H,1,H,,,13.9518,ppm,,,,4.701,,,174247,30481,1
2,,,C,13,C-aliphatic,,,74.9999,ppm,,,,44.000,,,174247,30481,1
3,,,H,1,H,,,14.0000,ppm,,,,4.701,,,174247,30481,1
1,,,H,1,HN,,,11.9855,ppm,,,,4.671,,,174248,30481,2
2,,,N,15,N,,folded,32.0000,ppm,,,,118.030,,,174248,30481,2
3,,,H,1,H,,,12.0000,ppm,,,,4.671,,,174248,30481,2
1,,,H,1,H,,,8012.820,Hz,,,,4.696,,,174267,30482,1
2,,,H,1,H,,,8002.124,Hz,,,,4.696,,,174267,30482,1
1,,,H,1,H,,,8012.820,Hz,,,,4.696,,,174268,30482,2
2,,,H,1,H,,,8002.124,Hz,,,,4.696,,,174268,30482,2
1,,,H,1,H,,,8012.820,Hz,,,,4.696,,,174269,30482,3
2,,,C,13,CA,,,20831.980,Hz,,,,74.585,,,174269,30482,3
1,,,H,1,H,,,12019.230,Hz,,,,4.696,,,174270,30482,4
2,,,N,15,N,,,2000.000,Hz,,,,118.000,,,174270,30482,4
1,,,H,1,H,,,8012.820,Hz,,,,4.692,,,174289,30483,1
2,,,H,1,H,,,8002.124,Hz,,,,4.692,,,174289,30483,1
1,,,H,1,H,,,8012.820,Hz,,,,4.692,,,174290,30483,2
2,,,H,1,H,,,8002.124,Hz,,,,4.692,,,174290,30483,2
1,,,H,1,CA,,,8012.820,Hz,,,,4.692,,,174291,30483,3
2,,,C,13,CA,,,20831.980,Hz,,,,74.585,,,174291,30483,3
1,,,H,1,H,,,12019.230,Hz,,,,4.692,,,174292,30483,4
2,,,N,15,N,,,2000.000,Hz,,,,118.000,,,174292,30483,4
1,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174315,30484,1
2,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174315,30484,1
1,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174338,30485,1
2,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174338,30485,1
1,,,H,1,H,,aliased,13.0204,ppm,,,,4.701,,,174444,30491,1
2,,,N,15,N,,aliased,28.0324,ppm,,,,119.016,,,174444,30491,1
3,,,H,1,H,,aliased,13.0204,ppm,,,,4.701,,,174444,30491,1
1,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174445,30491,2
2,,,C,13,C-aliphatic,,aliased,40.4797,ppm,,,,25.750,,,174445,30491,2
3,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174445,30491,2
1,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174446,30491,3
2,,,C,13,C-aliphatic,,aliased,40.4797,ppm,,,,25.750,,,174446,30491,3
3,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174446,30491,3
1,,,H,1,H,,aliased,4.700,ppm,,,,13.9505,,,174447,30491,4
2,,,C,13,C-aromatic,,aliased,125.000,ppm,,,,30.0146,,,174447,30491,4
3,,,H,1,H,,aliased,4.700,ppm,,,,13.9505,,,174447,30491,4
1,,,H,1,H,,aliased,13.0204,ppm,,,,4.701,,,174465,30492,1
2,,,N,15,HN,,aliased,28.0324,ppm,,,,119.016,,,174465,30492,1
3,,,H,1,H,,aliased,13.0204,ppm,,,,4.701,,,174465,30492,1
1,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174466,30492,2
2,,,C,13,C-aliphatic,,aliased,40.4797,ppm,,,,25.75,,,174466,30492,2
3,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174466,30492,2
1,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174467,30492,3
2,,,C,13,C-aliphatic,,aliased,40.4797,ppm,,,,25.75,,,174467,30492,3
3,,,C,1,H,,aliased,13.9505,ppm,,,,4.700,,,174467,30492,3
1,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174468,30492,4
2,,,C,13,C-aromatic,,aliased,30.0146,ppm,,,,125.000,,,174468,30492,4
3,,,H,1,H,,aliased,13.9505,ppm,,,,4.700,,,174468,30492,4
1,,,H,1,H,,,14,ppm,,,,4.81,,,174495,30493,1
2,,,N,15,N,,,31,ppm,,,,118,,,174495,30493,1
3,,,H,1,HN,,,14,ppm,,,,4.81,,,174495,30493,1
1,,,H,1,H,,,14,ppm,,,,4.8,,,174496,30493,2
2,,,C,13,C,,,70,ppm,,,,43,,,174496,30493,2
3,,,H,1,HC,,,14,ppm,,,,4.8,,,174496,30493,2
1,,,C,13,C,,,70,ppm,,,,43,,,174497,30493,3
2,,,H,1,H,,,14,ppm,,,,4.8,,,174497,30493,3
3,,,H,1,H,,,14,ppm,,,,4.8,,,174497,30493,3
1,,,C,13,C,,,70,ppm,,,,43,,,174498,30493,4
2,,,H,1,H,,,14,ppm,,,,4.8,,,174498,30493,4
2,,,H,1,H,,,14,ppm,,,,4.8,,,174498,30493,4
1,,,H,1,H,,,14,ppm,,,,4.81,,,174524,30494,1
2,,,N,15,N,,,31,ppm,,,,118,,,174524,30494,1
3,,,H,1,HN,,,14,ppm,,,,4.81,,,174524,30494,1
1,,,H,1,H,,,14,ppm,,,,4.8,,,174525,30494,2
2,,,C,13,C,,,70,ppm,,,,43,,,174525,30494,2
3,,,H,1,HC,,,14,ppm,,,,4.8,,,174525,30494,2
1,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174769,30506,1
2,,,H,1,H,,,8064.516,Hz,,,,4.705,,,174769,30506,1
1,,,H,1,H,,,12.0158,ppm,,,,4.707,,,174819,30509,1
2,,,H,1,H,,,12.0158,ppm,,,,4.707,,,174819,30509,1
1,,,H,1,H,,,12019.230,Hz,,,,2339.62,,,174961,30516,1
2,,,N,15,N,,,3537.860,Hz,,,,5979.97,,,174961,30516,1
1,,,H,1,H,,,8012.820,Hz,,,,2339.62,,,174962,30516,2
2,,,H,1,H,,,8002.124,Hz,,,,2339.62,,,174962,30516,2
1,,,H,1,H,,,8012.820,Hz,,,,2339.62,,,174963,30516,3
2,,,H,1,H,,,8002.124,Hz,,,,2339.62,,,174963,30516,3
1,,,C,13,C,,,20831.980,Hz,,,,9379.65,,,174964,30516,4
2,,,H,1,H,,,8012.820,Hz,,,,2339.62,,,174964,30516,4
1,,,H,1,H-aliphatic,,,7198.1285,Hz,,,,4.783,,,175109,30523,1
2,,,C,13,C-aliphatic,,,12066.3650,Hz,,,,43.1463,,,175109,30523,1
3,,,H,1,H,,,8445.9459,Hz,,,,4.783,,,175109,30523,1
1,,,H,1,H-aromatic,,,7198.1285,Hz,,,,4.783,,,175110,30523,2
2,,,C,13,C-aromatic,,,3619.7457,Hz,,,,125.1463,,,175110,30523,2
3,,,H,1,H,,,8445.9459,Hz,,,,4.783,,,175110,30523,2
1,,,H,1,H,,,8445.9459,Hz,,,,4.763,,,175111,30523,3
2,,,N,15,N,,,2127.2,Hz,,,,120.1715,,,175111,30523,3
3,,,H,1,H,,,8445.9459,Hz,,,,4.763,,,175111,30523,3
1,,,H,1,H,,,11,ppm,,,,5,,,175238,30530,1
1,,,H,1,HN,,,12755.102,Hz,,,,12.19980,,,175259,30531,1
2,,,N,15,N,,,2412.516,Hz,,,,132.89850,,,175259,30531,1
3,,,H,1,H,,,12755.102,Hz,,,,12.19815,,,175259,30531,1
1,,,H,1,H-aliphatic,,,11904.762,Hz,,,,6.91308,,,175260,30531,2
2,,,C,13,C-aliphatic,,aliased,10294.008,Hz,,,,47.13666,,,175260,30531,2
3,,,H,1,H,,,11904.762,Hz,,,,11.69897,,,175260,30531,2
1,,,H,1,H-aromatic,,,9803.922,Hz,,,,8.59693,,,175261,30531,3
2,,,C,13,C-aromatic,,,5809.383,Hz,,,,139.99580,,,175261,30531,3
3,,,H,1,H,,,9803.922,Hz,,,,11.70160,,,175261,30531,3
1,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175281,30532,1
2,,,C,13,C-aliphatic,,,85.0,ppm,,,,45.0,,,175281,30532,1
3,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175281,30532,1
1,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175282,30532,2
2,,,C,13,C-aromatic,,,40.0,ppm,,,,120.0,,,175282,30532,2
3,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175282,30532,2
1,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175283,30532,3
2,,,N,15,N,,aliased,35,ppm,,,,117.5,,,175283,30532,3
3,,,H,1,H,,,14.0187,ppm,,,,4.77,,,175283,30532,3
1,,,H,1,H,,,16,ppm,,,,4.7,,,175327,30534,1
2,,,H,1,H,,,16,ppm,,,,4.7,,,175327,30534,1
1,,,H,1,H,,aliased,16,ppm,,,,4.7,,,175347,30535,1
2,,,H,1,H,,,16,ppm,,,,4.7,,,175347,30535,1
1,,,H,1,H,,,16,ppm,,,,4.7,,,175367,30536,1
2,,,H,1,H,,,16,ppm,,,,4.7,,,175367,30536,1
1,,,H,1,H,,,13.886,ppm,,,,4.708,,,175406,30538,1
2,,,N,15,N,,,32,ppm,,,,116,,,175406,30538,1
3,,,H,1,H,,,13.886,ppm,,,,4.70,,,175406,30538,1
1,,,H,1,H-aromatic,,,13.89,ppm,,,,4.708,,,175407,30538,2
2,,,C,13,C-aromatic,,,21,ppm,,,,123.5,,,175407,30538,2
3,,,H,1,H,,,14,ppm,,,,4.708,,,175407,30538,2
1,,,H,1,H-aliphatic,,,13.89,ppm,,,,4.708,,,175408,30538,3
2,,,C,13,C-aliphatic,,,32,ppm,,,,116,,,175408,30538,3
3,,,H,1,H,,,13.89,ppm,,,,4.708,,,175408,30538,3
1,,,H,1,HN,2,aliased,13.9505,ppm,,,,4.7,,,175434,30543,1
2,,,N,15,N,1,aliased,26.5,ppm,,,,117,,,175434,30543,1
3,,,H,1,H,,aliased,10.2,ppm,,,,4.7,,,175434,30543,1
1,,,H,1,H-aliphatic,2,aliased,13.9505,ppm,,,,4.7,,,175435,30543,2
2,,,C,13,C-aliphatic,1,aliased,40.5,ppm,,,,25.75,,,175435,30543,2
3,,,H,1,H,,aliased,10.0,ppm,,,,4.7,,,175435,30543,2
1,,,H,1,H-aliphatic,2,aliased,13.9505,ppm,,,,4.7,,,175436,30543,3
2,,,C,13,C-aliphatic,1,aliased,40.5,ppm,,,,25.75,,,175436,30543,3
3,,,H,1,H,,aliased,10.0,ppm,,,,4.7,,,175436,30543,3
1,,,H,1,H-aliphatic,2,aliased,13.9505,ppm,,,,4.7,,,175437,30543,4
2,,,C,13,C-aliphatic,1,aliased,40.5,ppm,,,,25.75,,,175437,30543,4
3,,,H,1,H,,aliased,10.0,ppm,,,,4.7,,,175437,30543,4
1,,,H,1,H-aromatic,2,aliased,13.9505,ppm,,,,4.7,,,175438,30543,5
2,,,C,13,C-aromatic,1,aliased,28.9971,ppm,,,,125,,,175438,30543,5
3,,,H,1,H,,aliased,10.0,ppm,,,,4.7,,,175438,30543,5
2,,,H,1,H,,,6598.480,Hz,,,,599887000,,,175457,30544,1
1,,,H,1,HN,2,,14044,Hz,,,,4.81,,,175559,30550,1
2,,,N,15,N,1,,3000,Hz,,,,119.71,,,175559,30550,1
1,,,H,1,H,2,,15,ppm,,,,4.79,,,175560,30550,2
2,,,C,13,C-aliphatic,1,,80,ppm,,,,35,,,175560,30550,2
1,,,H,1,H-aromatic,2,,15,ppm,,,,4.79,,,175561,30550,3
2,,,C,13,C-aromatic,1,,30,ppm,,,,125,,,175561,30550,3
1,,,H,1,HN,2,,15,ppm,,,,4.97,,,175562,30550,4
2,,,N,15,N,1,,75,ppm,,,,119.7,,,175562,30550,4
3,,,H,1,H,,,14,ppm,,,,4.97,,,175562,30550,4
1,,,H,1,H-aliphatic,2,,15,ppm,,,,4.97,,,175563,30550,5
2,,,C,13,C-aliphatic,1,aliased,30,ppm,,,,45,,,175563,30550,5
3,,,H,1,H,,,14,ppm,,,,4.97,,,175563,30550,5
1,,,H,1,HN,2,,15,ppm,,,,4.97,,,175564,30550,6
2,,,N,15,N,1,,34,ppm,,,,119.7,,,175564,30550,6
3,,,H,1,H-aromatic,,,14,ppm,,,,4.97,,,175564,30550,6
1,,,H,1,H-aliphatic,2,,15,ppm,,,,4.97,,,175565,30550,7
2,,,C,13,C-aliphatic,1,aliased,30,ppm,,,,45,,,175565,30550,7
3,,,H,1,H-aromatic,,,14,ppm,,,,4.97,,,175565,30550,7
1,,,H,1,H-aliphatic,2,,15,ppm,,,,4.97,,,175566,30550,8
2,,,C,13,C-aliphatic,1,aliased,30,ppm,,,,45,,,175566,30550,8
3,,,H,1,H,,,14,ppm,,,,4.97,,,175566,30550,8
1,,,H,1,HN,,,15,ppm,,,,4.97,,,175567,30550,9
2,,,N,15,N,,,34,ppm,,,,119.2,,,175567,30550,9
3,,,H,1,H,,,14,ppm,,,,4.97,,,175567,30550,9
1,,,H,1,HN,,,12,ppm,,,,4.7,,,175785,30561,1
2,,,C,13,CA,,,80,ppm,,,,38,,,175785,30561,1
3,,,N,15,HN,,,40,ppm,,,,118,,,175785,30561,1
2,,,H,1,H,,aliased,11.98,ppm,,,,4.87,,,175846,30566,1
1,,,H,1,H,2,,14,ppm,,,,4.75,,,175864,30567,1
2,,,H,1,H,1,,14,ppm,,,,4.75,,,175864,30567,1
1,,,H,1,HN,3,,12.62,ppm,,,,4.74,,,175909,30569,1
2,,,H,1,H,,,12.63,ppm,,,,4.74,,,175909,30569,1
3,,,N,15,N,1,,31.5,ppm,,,,117.35,,,175909,30569,1
1,,,H,1,H-aliphatic,3,,11,ppm,,,,4.75,,,175910,30569,2
2,,,H,1,H,,,12.8,ppm,,,,4.75,,,175910,30569,2
1,,,C,13,C,,,11499.21,,,,,,,,251489,6693,3
3,,,C,13,C-aliphatic,1,,67,ppm,,,,44.2,,,175910,30569,2
1,,,H,1,HN,2,,12.62,ppm,,,,4.75,,,175911,30569,3
2,,,N,15,N,1,,37,ppm,,,,117.36,,,175911,30569,3
3,,,H,1,H-aliphatic,,,10.4,ppm,,,,2.15,,,175911,30569,3
1,,,H,1,HN,2,,13.95,ppm,,,,4.76,,,175912,30569,4
2,,,N,15,N,1,,32,ppm,,,,115.6,,,175912,30569,4
3,,,N,15,N,,,32,ppm,,,,115.6,,,175912,30569,4
1,,,H,1,H-aromatic,3,,11,ppm,,,,4.76,,,175913,30569,5
2,,,H,1,H,,,10.6,ppm,,,,4.76,,,175913,30569,5
3,,,C,13,C-aromatic,1,,28.0,ppm,,,,126.680,,,175913,30569,5
1,,,N,15,N,2,,31,ppm,,,,116.1182,,,176140,30583,1
2,,,H,1,HN,1,,12,ppm,,,,4.667,,,176140,30583,1
1,,,H,1,H,,,13.1,ppm,,,,4.76,,,176166,30584,1
2,,,N,15,N,,,37,ppm,,,,117.3,,,176166,30584,1
3,,,H,1,HN,,,16.3,ppm,,,,4.76,,,176166,30584,1
1,,,H,1,H,,,13.1,ppm,,,,4.76,,,176167,30584,2
2,,,C,13,C-aromatic,,,32.3,ppm,,,,127.2,,,176167,30584,2
3,,,H,1,H-aromatic,,,16.3,ppm,,,,4.76,,,176167,30584,2
1,,,H,1,H,,,13.1,ppm,,,,4.76,,,176168,30584,3
2,,,C,13,C-aliphatic,,,71.6,ppm,,,,42.4,,,176168,30584,3
3,,,H,1,H-aliphatic,,,16.3,ppm,,,,4.76,,,176168,30584,3
1,,,H,1,H-aliphatic,3,,10.9872,ppm,,,,4.692,,,176256,30590,1
2,,,C,13,C,,,72,ppm,,,,38,,,176256,30590,1
3,,,H,1,H-aliphatic,1,,10.9872,ppm,,,,4.692,,,176256,30590,1
1,,,H,1,H,,,9,ppm,,,,4.5,,,176313,30593,1
2,,,H,1,H,,,9,ppm,,,,4.5,,,176313,30593,1
1,,,H,1,H,,,9,ppm,,,,4.5,,,176330,30594,1
2,,,H,1,H,,,9,ppm,,,,4.5,,,176330,30594,1
1,,,H,1,H,,,9,ppm,,,,4.5,,,176347,30595,1
2,,,H,1,H,,,9,ppm,,,,4.5,,,176347,30595,1
1,,,H,1,H,,,12.599,ppm,,,,0,,,176386,30597,1
2,,,H,1,H,,,12.599,ppm,,,,0,,,176386,30597,1
1,,,H,1,H,,,10.014,ppm,,,,0,,,176387,30597,2
2,,,H,1,H,,,10.014,ppm,,,,0,,,176387,30597,2
1,,,H,1,H,,,6.259,ppm,,,,768,,,176388,30597,3
2,,,C,13,C-methyl,,,60,ppm,,,,0,,,176388,30597,3
1,,,H,1,H,,,3.129,ppm,,,,256,,,176389,30597,4
2,,,C,13,C-aromatic,,,30,ppm,,,,0,,,176389,30597,4
1,,,H,1,H-aliphatic,,,14,ppm,,,,4.7546646,,,176408,30598,1
2,,,C,13,C-aliphatic,,,60,ppm,,,,40.721,,,176408,30598,1
3,,,H,1,H,,,14,ppm,,,,4.7546646,,,176408,30598,1
1,,,H,1,H-aromatic,,,14,ppm,,,,4.7546646,,,176409,30598,2
2,,,C,13,C-aromatic,,,30.015,ppm,,,,126.707,,,176409,30598,2
3,,,H,1,H,,,14,ppm,,,,4.7546646,,,176409,30598,2
1,,,H,1,HN,,,14,ppm,,,,4.7546646,,,176410,30598,3
2,,,N,15,N,,,30.005,ppm,,,,119.061,,,176410,30598,3
3,,,H,1,H,,,14,ppm,,,,4.7546646,,,176410,30598,3
1,,,H,1,HN,2,,11,ppm,,,,4.70,,,176428,30599,1
2,,,N,15,N,1,,24,ppm,,,,119,,,176428,30599,1
1,,,H,1,HN,,,11,ppm,,,,4.7,,,176459,30600,1
2,,,N,15,N,,,30,ppm,,,,119,,,176459,30600,1
1,,,H,1,H,,,9,ppm,,,,4.5,,,176476,30601,1
2,,,H,1,H,,,9,ppm,,,,4.5,,,176476,30601,1
1,,,H,1,HN,,,11,ppm,,,,4.7,,,176517,30603,1
2,,,N,15,N,,,24,ppm,,,,119,,,176517,30603,1
1,,,H,1,HN,,,17,ppm,,,,4.7,,,176554,30605,1
2,,,N,15,N,,,36,ppm,,,,119,,,176554,30605,1
1,,,H,1,HN,,,17,ppm,,,,4.7,,,176555,30605,2
2,,,N,15,N,,,24,ppm,,,,119,,,176555,30605,2
1,,,H,1,HN,,,17,ppm,,,,4.7,,,176576,30606,1
2,,,N,15,N,,,36,ppm,,,,119,,,176576,30606,1
1,,,H,1,HN,,,17,ppm,,,,4.7,,,176577,30606,2
2,,,N,15,N,,,28,ppm,,,,119,,,176577,30606,2
2,,,H,1,H,,folded,12.0755,ppm,,,,4.85,,,176598,30607,1
1,,,H,1,H-methyl,,,16,ppm,,,,4.696,,,176621,30608,1
2,,,C,13,C-methyl,,,20,ppm,,,,17,,,176621,30608,1
3,,,C,13,C-methyl,,,20,ppm,,,,17,,,176621,30608,1
1,,,H,1,HN,,,16,ppm,,,,4.696,,,176622,30608,2
2,,,N,15,N,,,30,ppm,,,,119,,,176622,30608,2
3,,,C,13,C-methyl,,,20,ppm,,,,17,,,176622,30608,2
1,,,H,1,HN,,,13.9,ppm,,,,4.7,,,176623,30608,3
2,,,C,13,CO,,,14,ppm,,,,173.5,,,176623,30608,3
3,,,N,15,N,,,35,ppm,,,,117,,,176623,30608,3
1,,,H,1,HN,,,16,ppm,,,,4.696,,,176624,30608,4
2,,,C,13,C-methyl,,,20,ppm,,,,17,,,176624,30608,4
3,,,H,1,H-methyl,,,16,ppm,,,,4.696,,,176624,30608,4
1,,,H,1,H-methyl,,,16,ppm,,,,4.696,,,176625,30608,5
2,,,C,13,C-methyl,,,20,ppm,,,,17,,,176625,30608,5
3,,,H,1,H-methyl,,,3,ppm,,,,4.696,,,176625,30608,5
1,,,H,1,HN,,,13.9,ppm,,,,4.7,,,176626,30608,6
2,,,C,13,CA,,,30,ppm,,,,55,,,176626,30608,6
3,,,N,15,N,,,35,ppm,,,,117,,,176626,30608,6
1,,,H,1,HN,,,13.9,ppm,,,,4.7,,,176627,30608,7
2,,,C,13,CB,,,70,ppm,,,,43,,,176627,30608,7
3,,,N,15,N,,,35,ppm,,,,117,,,176627,30608,7
1,,,N,15,N,,,30,ppm,,,,119,,,176628,30608,8
2,,,N,15,N,,,30,ppm,,,,119,,,176628,30608,8
3,,,H,1,HN,,,16,ppm,,,,4.696,,,176628,30608,8
1,,,H,1,H,,,12,ppm,,,,4.76,,,176647,30609,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,176647,30609,1
1,,,C,13,C-aromatic,,aliased,5428.882,Hz,,,,125.175,,,176916,30623,1
2,,,H,1,H,,aliased,5997.001,Hz,,,,4.811,,,176916,30623,1
3,,,H,1,H-aromatic,,aliased,5997.001,Hz,,,,4.811,,,176916,30623,1
1,,,N,15,N,,aliased,1823.071,Hz,,,,60.777,,,176917,30623,2
2,,,H,1,H,,aliased,6597.013,Hz,,,,4.811,,,176917,30623,2
3,,,H,1,HN,,aliased,7196.833,Hz,,,,4.811,,,176917,30623,2
1,,,C,13,C,,folded,5300.119,Hz,,,,67.172,,,176918,30623,3
2,,,H,1,H,,folded,6599.571,Hz,,,,4.811,,,176918,30623,3
3,,,H,1,H,,folded,7796.511,Hz,,,,4.811,,,176918,30623,3
1,,,H,1,H,,,12.015,ppm,,,,4.71,,,176936,30625,1
2,,,H,1,H,,,12.015,ppm,,,,4.71,,,176936,30625,1
1,,,H,1,H,,,5498.534,Hz,,,,2348.64,,,177457,30650,1
2,,,C,13,C,,,18236.240,Hz,,,,9379.65,,,177457,30650,1
1,,,H,1,H,,,6009.615,Hz,,,,2323.97,,,177458,30650,2
2,,,H,1,H,,,6001.588,Hz,,,,2323.97,,,177458,30650,2
1,,,H,1,H,,,6009.615,Hz,,,,2344.97,,,177459,30650,3
2,,,H,1,H,,,6001.588,Hz,,,,2344.97,,,177459,30650,3
1,,,H,1,H,,,12.01,ppm,,,,4.93,,,177475,30651,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,177528,30654,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,177528,30654,1
1,,,H,1,H-aliphatic,,,6000,Hz,,,,4.85,,,177671,30660,1
2,,,H,1,H-aliphatic,,,6000,Hz,,,,4.85,,,177671,30660,1
3,,,C,13,C-aliphatic,,folded,3610,Hz,,,,43,,,177671,30660,1
1,,,H,1,H-aliphatic,,,7949,Hz,,,,4.85,,,177672,30660,2
2,,,C,13,C-aliphatic,,,4529,Hz,,,,43,,,177672,30660,2
3,,,H,1,H-aliphatic,,folded,7945,Hz,,,,4.85,,,177672,30660,2
1,,,H,1,H-aliphatic,,,8012,Hz,,,,4.85,,,177673,30660,3
2,,,H,1,H-aliphatic,,,8012,Hz,,,,4.85,,,177673,30660,3
3,,,N,15,N,,,1450,Hz,,,,120,,,177673,30660,3
1,,,H,1,H,,,12,ppm,,,,4.76,,,177795,30666,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,177795,30666,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,177813,30667,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,177813,30667,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,177832,30668,1
2,,,H,1,H,,,12,ppm,,,,4.7,,,177832,30668,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,177852,30669,1
2,,,H,1,H,,,12,ppm,,,,4.7,,,177852,30669,1
1,,,H,1,12,,,12,ppm,,,,4.76,,,177872,30670,1
2,,,H,1,12,,,12,ppm,,,,4.76,,,177872,30670,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,177892,30671,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,177892,30671,1
1,,,H,1,H-aliphatic,,,16,ppm,,,,4.781,,,178037,30679,1
2,,,H,1,H-aliphatic,,,16,ppm,,,,4.781,,,178037,30679,1
3,,,C,13,C,,aliased,24,ppm,,,,110,,,178037,30679,1
1,,,H,1,HN,,,11,ppm,,,,4.781,,,178038,30679,2
2,,,H,1,H,,,16,ppm,,,,4.781,,,178038,30679,2
3,,,N,15,N,,,32,ppm,,,,118,,,178038,30679,2
1,,,H,1,HN,,aliased,2706.776,Hz,,,,120,,,178096,30684,1
2,,,N,15,N,,aliased,1650,Hz,,,,4.76,,,178096,30684,1
1,,,H,1,H,,,9,ppm,,,,4.5,,,178135,30690,1
2,,,H,1,H,,,9,ppm,,,,4.5,,,178135,30690,1
1,,,H,1,H,,,16,ppm,,,,4.700,,,178218,30695,1
2,,,H,1,H,,,16,ppm,,,,4.700,,,178218,30695,1
1,,,H,1,HN,,,11.3678,ppm,,,,4.6831,,,178241,30696,1
2,,,H,1,H,,aliased,11.3678,ppm,,,,4.6831,,,178241,30696,1
3,,,N,15,N,,aliased,34.9986,ppm,,,,119.5037,,,178241,30696,1
1,,,H,1,H-aliphatic,,,11.3678,ppm,,,,4.6831,,,178242,30696,2
2,,,H,1,H,,aliased,11.3678,ppm,,,,4.6831,,,178242,30696,2
3,,,C,13,C-aliphatic,,aliased,48.2814,ppm,,,,71.6486,,,178242,30696,2
1,,,H,1,H-aromatic,,,11.3678,ppm,,,,4.6831,,,178243,30696,3
2,,,H,1,H,,aliased,11.3678,ppm,,,,4.6831,,,178243,30696,3
3,,,C,13,C-aromatic,,aliased,48.2814,ppm,,,,119.9300,,,178243,30696,3
1,,,C,13,13C,,,,,,,,,,,178391,30703,1
2,,,H,1,1H,,,,,,,,,,,178391,30703,1
1,,,N,15,15N,,,,,,,,,,,178392,30703,2
2,,,H,1,1H,,,,,,,,,,,178392,30703,2
1,,,C,13,13C,,,,,,,,,,,178393,30703,3
2,,,H,1,1H,,,,,,,,,,,178393,30703,3
1,,,C,13,13C,,,,,,,,,,,178412,30704,1
2,,,H,1,1H,,,,,,,,,,,178412,30704,1
1,,,N,15,15N,,,,,,,,,,,178413,30704,2
2,,,H,1,1H,,,,,,,,,,,178413,30704,2
1,,,C,13,13C,,,,,,,,,,,178414,30704,3
2,,,H,1,1H,,,,,,,,,,,178414,30704,3
1,,,H,1,H,,,12000,Hz,,,,4.76,,,178641,30719,1
2,,,H,1,H,,,12000,Hz,,,,4.76,,,178641,30719,1
1,,,H,1,H,,,12,ppm,,,,4.75,,,178763,30727,1
2,,,H,1,H,,,12,ppm,,,,4.75,,,178763,30727,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,178783,30729,1
1,,,H,1,H,2,,6900,Hz,,,,4.78,,,178982,30744,1
2,,,H,1,H,1,,6900,Hz,,,,4.78,,,178982,30744,1
1,,,H,1,H,2,,6900,Hz,,,,4.78,,,179001,30745,1
2,,,H,1,H,1,,6900,Hz,,,,4.78,,,179001,30745,1
1,,,H,1,H,,,11.9967,ppm,,,,4.769,,,179019,30747,1
2,,,H,1,H,,,11.9967,ppm,,,,4.769,,,179019,30747,1
1,,,H,1,H,,,12.0755,ppm,,,,4.769,,,179040,30748,1
2,,,H,1,H,,,12.0755,ppm,,,,4.769,,,179040,30748,1
1,,,H,1,H,,,9.997,ppm,,,,4.769,,,179059,30749,1
2,,,H,1,H,,,9.997,ppm,,,,4.769,,,179059,30749,1
2,,,N,15,HN,,,32,ppm,,,,118,,,179122,30757,1
1,,,N,15,15N,,,31,ppm,,,,118,,,179165,30763,1
2,,,H,1,H,,,11202.7,Hz,,,,4.804,,,179165,30763,1
3,,,H,1,HN,,,11160.7,Hz,,,,4.804,,,179165,30763,1
1,,,C,13,C,,folded,14085.28,Hz,,,,54.77,,,179166,30763,2
2,,,H,1,H,,,11202.7,Hz,,,,4.804,,,179166,30763,2
3,,,H,1,H,,,11160.7,Hz,,,,4.804,,,179166,30763,2
1,,,C,13,C,,aliased,3015.682,Hz,,,,67.000,,,179185,30765,1
2,,,H,1,H,,,7978.723,Hz,,,,4.776,,,179185,30765,1
3,,,H,1,H,,,5995.204,Hz,,,,4.776,,,179185,30765,1
1,,,C,13,C-aliphatic,,aliased,5133.470,Hz,,,,43.064,,,179186,30765,2
2,,,H,1,H,,,13586.957,Hz,,,,4.780,,,179186,30765,2
3,,,H,1,H,,,11235.955,Hz,,,,4.780,,,179186,30765,2
1,,,C,13,C-aromatic,,aliased,6839.945,Hz,,,,126.000,,,179187,30765,3
2,,,H,1,H,,,13586.957,Hz,,,,4.780,,,179187,30765,3
3,,,H,1,H,,,11235.955,Hz,,,,4.780,,,179187,30765,3
1,,,N,15,N,,,1418.017,Hz,,,,118.000,,,179188,30765,4
2,,,H,1,HN,,,7978.723,Hz,,,,4.776,,,179188,30765,4
3,,,H,1,H,,,5995.204,Hz,,,,4.776,,,179188,30765,4
1,,,N,15,N,,,2240.29,Hz,,,,119.000,,,179189,30765,5
2,,,H,1,HN,,,13586.957,Hz,,,,4.780,,,179189,30765,5
3,,,H,1,H,,,11235.955,Hz,,,,4.780,,,179189,30765,5
1,,,C,13,C,,aliased,3015.682,Hz,,,,67.000,,,179190,30765,6
2,,,H,1,H,,,7978.723,Hz,,,,4.771,,,179190,30765,6
3,,,H,1,H,,,5995.204,Hz,,,,4.771,,,179190,30765,6
1,,,C,13,C,,aliased,3015.682,Hz,,,,67.000,,,179191,30765,7
2,,,H,1,H,,,7978.723,Hz,,,,4.776,,,179191,30765,7
3,,,H,1,H,,,6793.478,Hz,,,,4.776,,,179191,30765,7
1,,,N,15,N,,,1418.020,Hz,,,,118.000,,,179192,30765,8
2,,,H,1,HN,,,7978.723,Hz,,,,4.771,,,179192,30765,8
3,,,H,1,H,,,5995.204,Hz,,,,4.771,,,179192,30765,8
1,,,N,15,N,,,1316.72,Hz,,,,119.000,,,179193,30765,9
2,,,H,1,HN,,,7978.723,Hz,,,,4.771,,,179193,30765,9
3,,,H,1,H,,,6793.478,Hz,,,,4.771,,,179193,30765,9
1,,,H,1,H,,folded,12000,Hz,,,,4.76,,,180152,34016,1
2,,,H,1,H,,folded,12000,Hz,,,,4.76,,,180152,34016,1
1,,,H,1,H,,folded,12000,Hz,,,,4.76,,,180171,34017,1
2,,,H,1,H,,folded,12000,Hz,,,,4.76,,,180171,34017,1
1,,,H,1,H,,,10416.667,Hz,,,,4.70,,,180328,34028,1
2,,,H,1,H,,,10416.667,Hz,,,,4.70,,,180328,34028,1
1,,,H,1,H,,,10000.000,Hz,,,,4.774,,,180996,34061,1
2,,,H,1,H,,,10000.000,Hz,,,,4.774,,,180996,34061,1
1,,,N,15,N,3,aliased,2777.778,Hz,,,,119.596,,,180997,34061,2
2,,,H,1,H,,,9803.922,Hz,,,,4.774,,,180997,34061,2
3,,,H,1,HN,1,,9803.922,Hz,,,,4.774,,,180997,34061,2
1,,,C,13,C,2,aliased,15105.740,Hz,,,,42.734,,,180998,34061,3
2,,,H,1,H,1,,10000.000,Hz,,,,4.773,,,180998,34061,3
3,,,H,1,H,,,10000.000,Hz,,,,4.773,,,180998,34061,3
1,,,H,1,H,,folded,10822.5,Hz,,,,4.67,,,181059,34064,1
1,,,H,1,H-aliphatic,3,,14,ppm,,,,4.7,,,181217,34072,1
2,,,C,13,C,,,70,ppm,,,,39,,,181217,34072,1
3,,,H,1,H,,aliased,10,ppm,,,,4.7,,,181217,34072,1
1,,,H,1,HN,,aliased,14,ppm,,,,4.7,,,181218,34072,2
2,,,N,15,N,,folded,30,ppm,,,,117,,,181218,34072,2
3,,,H,1,H,,folded,10,ppm,,,,4.7,,,181218,34072,2
1,,,H,1,H,,aliased,16,ppm,,,,4.7,,,181295,34076,1
2,,,C,13,C-aliphatic,,folded,70,ppm,,,,39,,,181295,34076,1
3,,,H,1,H,,folded,10,ppm,,,,4.7,,,181295,34076,1
1,,,H,1,HN,,aliased,16,ppm,,,,4.7,,,181296,34076,2
2,,,N,15,N,,folded,30,ppm,,,,117,,,181296,34076,2
3,,,H,1,H,,folded,10,ppm,,,,4.7,,,181296,34076,2
1,,,H,1,HN,2,folded,8,ppm,,,,8.8,,,181553,34088,1
2,,,N,15,N,1,folded,103.2,ppm,,,,74.9,,,181553,34088,1
3,,,H,1,HN,,,8,ppm,,,,8.8,,,181553,34088,1
1,,,H,1,HN,2,,8,ppm,,,,8.8,,,181554,34088,2
2,,,N,15,N,1,folded,103.2,ppm,,,,74.9,,,181554,34088,2
3,,,N,15,N,,folded,103.2,ppm,,,,74.9,,,181554,34088,2
1,,,C,13,C,,,220,Hz,,,,95,,,181555,34088,3
2,,,C,13,C,,,220,Hz,,,,95,,,181555,34088,3
1,,,C,13,C,,,220,ppm,,,,95,,,181556,34088,4
2,,,C,13,C,,,220,ppm,,,,95,,,181556,34088,4
1,,,C,13,C,,,220,ppm,,,,95,,,181557,34088,5
2,,,C,13,C,,,220,ppm,,,,95,,,181557,34088,5
1,,,C,13,C,,,220,ppm,,,,95,,,181558,34088,6
2,,,C,13,C,,,220,ppm,,,,95,,,181558,34088,6
1,,,C,13,C,,,220,ppm,,,,95,,,181559,34088,7
2,,,C,13,C,,,220,ppm,,,,95,,,181559,34088,7
1,,,C,13,C,,,220,ppm,,,,95,,,181560,34088,8
2,,,C,13,C,,,220,ppm,,,,95,,,181560,34088,8
1,,,C,13,C,,,220,ppm,,,,95,,,181561,34088,9
2,,,C,13,C,,,220,ppm,,,,95,,,181561,34088,9
1,,,C,13,C,,,220,ppm,,,,95,,,181562,34088,10
2,,,C,13,C,,,220,ppm,,,,95,,,181562,34088,10
1,,,C,13,C,,,220,ppm,,,,95,,,181563,34088,11
2,,,C,13,C,,,220,ppm,,,,95,,,181563,34088,11
1,,,C,13,C,,,220,ppm,,,,95,,,181564,34088,12
2,,,C,13,C,,,220,ppm,,,,95,,,181564,34088,12
1,,,C,13,C,,,220,ppm,,,,95,,,181565,34088,13
2,,,C,13,C,,,220,ppm,,,,95,,,181565,34088,13
1,,,H,1,H,,,10000,Hz,,,,4.936,,,182006,34112,1
2,,,H,1,H,,,8333,Hz,,,,4.936,,,182006,34112,1
3,,,C,13,C-methyl,,,9672,Hz,,,,41.158,,,182006,34112,1
1,,,H,1,HN,,,5000,Hz,,,,4.936,,,182007,34112,2
2,,,H,1,H,,,8333,Hz,,,,4.936,,,182007,34112,2
3,,,N,15,HN,,,3012,Hz,,,,119.514,,,182007,34112,2
1,,,H,1,H,2,,9090.909,Hz,,,,4.676,,,182025,34113,1
2,,,H,1,H,1,,9107.468,Hz,,,,4.676,,,182025,34113,1
1,,,H,1,H,,,11,ppm,,,,4.87,,,182044,34114,1
2,,,H,1,H,,,11,ppm,,,,4.87,,,182044,34114,1
1,,,H,1,H,,not observed,7002.801,Hz,,,,4.52,,,182090,34116,1
2,,,H,1,H,,not observed,7002.801,Hz,,,,4.52,,,182090,34116,1
1,,,H,1,H,,,6500,,,,,,,,182471,34138,1
2,,,H,1,H,,,6500,,,,,,,,182471,34138,1
1,,,H,1,HN,,not observed,14.02,ppm,,,,4.696,,,182587,34144,1
2,,,H,1,H,,not observed,14.02,ppm,,,,4.696,,,182587,34144,1
3,,,N,15,N,,not observed,34.0001,ppm,,,,115.5,,,182587,34144,1
1,,,H,1,H-aliphatic,,not observed,12.01,ppm,,,,4.672,,,182588,34144,2
2,,,H,1,H-aliphatic,,not observed,12.01,ppm,,,,4.672,,,182588,34144,2
3,,,C,13,C-aliphatic,,not observed,70.0058,ppm,,,,40,,,182588,34144,2
1,,,H,1,H-aromatic,,not observed,12.01,ppm,,,,4.672,,,182589,34144,3
2,,,H,1,H-aromatic,,not observed,12.000,ppm,,,,4.672,,,182589,34144,3
3,,,C,13,C-aromatic,,not observed,28,ppm,,,,123.5,,,182589,34144,3
1,,,H,1,H,,,13020.8,Hz,,,,4.42,,,182610,34145,1
2,,,H,1,H,,,13020.8,Hz,,,,4.42,,,182610,34145,1
1,,,N,15,N,,,36.0,ppm,,,,116.0,,,182758,34155,1
2,,,H,1,H,,,12.5,ppm,,,,4.70,,,182758,34155,1
3,,,H,1,HN,,,12.5,ppm,,,,4.70,,,182758,34155,1
1,,,C,13,C,,aliased,74.9,ppm,,,,41.7,,,182759,34155,2
2,,,H,1,H-aliphatic,,aliased,13.0,ppm,,,,4.7,,,182759,34155,2
3,,,H,1,H,,aliased,13.0,ppm,,,,4.7,,,182759,34155,2
1,,,H,1,HN,,folded,17,ppm,,,,4.76,,,182973,34165,1
2,,,H,1,H-aliphatic,,folded,17,ppm,,,,4.76,,,182973,34165,1
2,,,N,15,N,,,9342.97,,,,,,,,251489,6693,3
1,,,H,1,HN,,folded,7191.66,Hz,,,,4.76,,,182991,34166,1
2,,,H,1,H-aliphatic,,folded,7191.66,Hz,,,,4.76,,,182991,34166,1
1,,,H,1,H,,,10,ppm,,,,4.7,,,183010,34167,1
2,,,C,13,C-aliphatic,3,,70,ppm,,,,39,,,183010,34167,1
3,,,H,1,H-aliphatic,2,,16,ppm,,,,4.9,,,183010,34167,1
1,,,H,1,H,,,10,ppm,,,,4.7,,,183011,34167,2
2,,,N,15,N,3,,30,ppm,,,,120,,,183011,34167,2
3,,,H,1,HN,2,,16,ppm,,,,4.7,,,183011,34167,2
1,,,H,1,H,,,10,ppm,,,,4.7,,,183012,34167,3
2,,,C,13,C-aromatic,3,,40,ppm,,,,120,,,183012,34167,3
3,,,H,1,H-aromatic,2,,16,ppm,,,,4.7,,,183012,34167,3
1,,,H,1,HN,,,12,ppm,,,,4.695,,,183161,34175,1
2,,,N,15,C-aliphatic,,,30,ppm,,,,39,,,183161,34175,1
3,,,H,1,H-aliphatic,,,12,ppm,,,,4.695,,,183161,34175,1
1,,,H,1,HN,,,12,ppm,,,,4.695,,,183162,34175,2
2,,,C,13,N,,,30,ppm,,,,119.5,,,183162,34175,2
3,,,H,1,H-aliphatic,,,12,ppm,,,,4.695,,,183162,34175,2
1,,,H,1,HN,,,5000.0000,Hz,,,,8.9059807,,,183181,34176,1
2,,,N,15,N,,,850.68402,Hz,,,,120.10100,,,183181,34176,1
3,,,H,1,H,,,6716.2368,Hz,,,,4.7370002,,,183181,34176,1
1,,,H,1,H,,,7225.4341,Hz,,,,4.7410894,,,183182,34176,2
2,,,C,13,C-aromatic,,aliased,1500.0090,Hz,,,,125.06733,,,183182,34176,2
3,,,H,1,H,,,6751.0552,Hz,,,,4.7409153,,,183182,34176,2
1,,,H,1,H,,,7225.4341,Hz,,,,4.7450002,,,183183,34176,3
2,,,C,13,C,,folded,5000.0000,Hz,,,,42.935001,,,183183,34176,3
3,,,H,1,H-aliphatic,,,6751.0552,Hz,,,,4.7450000,,,183183,34176,3
1,,,H,1,H,,,7575.7578,Hz,,,,4.7270002,,,183184,34176,4
2,,,C,13,C-methyl,,folded,2400.0000,Hz,,,,17.756000,,,183184,34176,4
3,,,C,13,C-methyl,,,2400.0239,Hz,,,,17.756000,,,183184,34176,4
1,,,H,1,H,2,,12,ppm,,,,4.76,,,183289,34183,1
2,,,H,1,H,1,,12,ppm,,,,4.76,,,183289,34183,1
1,,,protons,1,H,,,10,ppm,,,,4.7,,,183359,34187,1
2,,,protons,1,H,,,10,ppm,,,,4.7,,,183359,34187,1
3,,,carbon,13,C,,,75,ppm,,,,40,,,183359,34187,1
1,,,H,1,HN,,,10,ppm,,,,4.7,,,183360,34187,2
2,,,H,1,HN,,,10,ppm,,,,4.7,,,183360,34187,2
3,,,N,15,N,,,20,ppm,,,,118,,,183360,34187,2
1,,,H,1,HN,,,10,ppm,,,,4.7,,,183361,34187,3
2,,,H,1,HN,,,10,ppm,,,,4.7,,,183361,34187,3
3,,,N,15,N,,,20,ppm,,,,118,,,183361,34187,3
1,,,H,1,HN,,,10,ppm,,,,4.7,,,183362,34187,4
2,,,H,1,HN,,,10,ppm,,,,4.7,,,183362,34187,4
3,,,N,15,N,,,20,ppm,,,,118,,,183362,34187,4
1,,,H,1,H,,,10,ppm,,,,4.7,,,183380,34188,1
2,,,H,1,H,,,10,ppm,,,,4.7,,,183380,34188,1
3,,,N/C,15,N,,,20,ppm,,,,118,,,183380,34188,1
1,,,H,1,H,,,10,ppm,,,,4.7,,,183398,34189,1
2,,,H,1,H,,,10,ppm,,,,4.7,,,183398,34189,1
3,,,C,13,H,,,75,ppm,,,,40,,,183398,34189,1
1,,,H,1,HN,,,10,ppm,,,,4.7,,,183416,34190,1
2,,,H,1,HN,,,10,ppm,,,,4.7,,,183416,34190,1
3,,,C/N,13,C,,,75,ppm,,,,40,,,183416,34190,1
1,,,H,1,H-aliphatic,,,16,ppm,,,,4.7,,,183457,34193,1
2,,,C,13,C-aliphatic,,,63.4,ppm,,,,38.5,,,183457,34193,1
3,,,H,1,H,,,12,ppm,,,,4.7,,,183457,34193,1
1,,,H,1,H-aromatic,,,12,ppm,,,,4.7,,,183458,34193,2
2,,,C,13,C-aromatic,,,30,ppm,,,,121,,,183458,34193,2
3,,,H,1,H,,,15,ppm,,,,4.7,,,183458,34193,2
1,,,H,1,HN,,,14,ppm,,,,4.7,,,183459,34193,3
2,,,N,15,N,,,24,ppm,,,,118,,,183459,34193,3
3,,,H,1,H,,,14,ppm,,,,4.7,,,183459,34193,3
1,,,H,1,H,,,16,ppm,,,,4.7,,,183481,34194,1
2,,,C,13,C,,,65.6,ppm,,,,40,,,183481,34194,1
3,,,H,1,H,,,13,ppm,,,,4.7,,,183481,34194,1
1,,,H,1,H,,,16,ppm,,,,4.7,,,183482,34194,2
2,,,C,13,C,,,65.6,ppm,,,,40,,,183482,34194,2
3,,,H,1,H,,,13,ppm,,,,4.7,,,183482,34194,2
1,,,H,1,HN,,,16,ppm,,,,4.7,,,183483,34194,3
2,,,N,15,N,,,24,ppm,,,,118,,,183483,34194,3
3,,,H,1,H,,,13,ppm,,,,4.7,,,183483,34194,3
1,,,H,1,H-aliphatic,,,14.0261,ppm,,,,4.7,,,183510,34195,1
2,,,C,13,C-aliphatic,,,61.9742,ppm,,,,40,,,183510,34195,1
3,,,H,1,H,,,12.0746,ppm,,,,4.7,,,183510,34195,1
1,,,H,1,H-aromatic,,,14.0261,ppm,,,,4.7,,,183511,34195,2
2,,,C,13,C-aromatic,,,28.0761,ppm,,,,122.5,,,183511,34195,2
3,,,H,1,H,,,12.0746,ppm,,,,4.7,,,183511,34195,2
1,,,H,1,HN,,,16.0288,ppm,,,,4.7,,,183512,34195,3
2,,,N,15,N,,,26.0275,ppm,,,,118,,,183512,34195,3
3,,,H,1,H,,,13.0234,ppm,,,,4.7,,,183512,34195,3
1,,,H,1,H,,,14,ppm,,,,4.7,,,183536,34196,1
2,,,C,13,C,,,68,ppm,,,,40,,,183536,34196,1
3,,,H,1,H,,,13,ppm,,,,4.7,,,183536,34196,1
1,,,H,1,HN,,,16,ppm,,,,4.7,,,183537,34196,2
2,,,N,15,N,,,26,ppm,,,,119,,,183537,34196,2
3,,,H,1,H,,,13,ppm,,,,4.7,,,183537,34196,2
1,,,H,1,H,,,14,ppm,,,,4.7,,,183538,34196,3
2,,,C,13,C,,,68,ppm,,,,40,,,183538,34196,3
3,,,H,1,H,,,13,ppm,,,,4.7,,,183538,34196,3
1,,,H,1,H,,folded,6000,Hz,,,,4.76,,,183554,34198,1
1,,,H,1,H-aliphatic,,,21,ppm,,,,6.265,,,183796,34211,1
2,,,C,13,C-aliphatic,,,66.3,ppm,,,,54.657,,,183796,34211,1
3,,,H,1,H,,,12,ppm,,,,6.265,,,183796,34211,1
1,,,H,1,H-aromatic,,,11,ppm,,,,4.7,,,183797,34211,2
2,,,C,13,C-aromatic,,,26,ppm,,,,123,,,183797,34211,2
3,,,H,1,H,,,12,ppm,,,,4.7,,,183797,34211,2
1,,,H,1,HN,,,18,ppm,,,,4.7,,,183798,34211,3
2,,,N,15,N,,,30,ppm,,,,117,,,183798,34211,3
3,,,H,1,H,,,12.6,ppm,,,,4.7,,,183798,34211,3
1,,,H,1,H,,,10928.962,Hz,,,,10.47126,,,183912,34217,1
2,,,C,13,C-aliphatic,,,13368.983,Hz,,,,66.66138,,,183912,34217,1
3,,,H,1,H-aliphatic,,,9014.423,Hz,,,,5.30621,,,183912,34217,1
1,,,H,1,H,,,7874.016,Hz,,,,10.33903,,,183913,34217,2
2,,,C,13,C-aromatic,,,5000.000,Hz,,,,140.38350,,,183913,34217,2
3,,,H,1,H-aromatic,,,4901.961,Hz,,,,8.21665,,,183913,34217,2
1,,,H,1,H,,,10928.962,Hz,,,,10.47268,,,183914,34217,3
2,,,N,15,N,,,2136.752,Hz,,,,130.33929,,,183914,34217,3
3,,,H,1,HN,,,10901.163,Hz,,,,10.50099,,,183914,34217,3
1,,,H,1,H,,,11402.509,Hz,,,,10.73246,,,183935,34218,1
2,,,N,15,N,,,2695.418,Hz,,,,131.25090,,,183935,34218,1
3,,,H,1,HN,,,11432.927,Hz,,,,10.79085,,,183935,34218,1
1,,,H,1,H,,,9259.259,Hz,,,,10.51943,,,183936,34218,2
2,,,C,13,C-aliphatic,,,12658.228,Hz,,,,73.26167,,,183936,34218,2
3,,,H,1,H-aliphatic,,,8417.509,Hz,,,,6.37659,,,183936,34218,2
1,,,H,1,H,,,8064.516,Hz,,,,10.49170,,,183937,34218,3
2,,,C,13,C-aromatic,,,4237.288,Hz,,,,138.37959,,,183937,34218,3
3,,,H,1,H-aromatic,,,4901.961,Hz,,,,8.01450,,,183937,34218,3
1,,,H,1,H,,,8403.361,Hz,,,,10.73395,,,183957,34219,1
2,,,N,15,N,,,2192.982,Hz,,,,134.14580,,,183957,34219,1
3,,,H,1,HN,,,8417.509,Hz,,,,10.81118,,,183957,34219,1
1,,,H,1,H,,,8064.516,Hz,,,,10.48948,,,183958,34219,2
2,,,C,13,C-aromatic,,,4363.002,Hz,,,,139.02760,,,183958,34219,2
3,,,H,1,H-aromatic,,,5040.323,Hz,,,,8.32986,,,183958,34219,2
1,,,H,1,H,,,11494.253,Hz,,,,10.77577,,,183959,34219,3
2,,,C,13,C-aliphatic,,,15432.098,Hz,,,,74.73888,,,183959,34219,3
3,,,H,1,H-aliphatic,,,10416.667,Hz,,,,6.52297,,,183959,34219,3
1,,,H,1,H,,,16,ppm,,,,4.76,,,184019,34222,1
2,,,H,1,H,,,16,ppm,,,,4.76,,,184019,34222,1
1,,,C,13,C,,aliased,74.943,ppm,,,,42.67,,,184128,34227,1
2,,,H,1,H,,,13.39,ppm,,,,4.701,,,184128,34227,1
3,,,H,1,H,,,13.39,ppm,,,,4.701,,,184128,34227,1
1,,,N,15,HN,,aliased,32,ppm,,,,117,,,184129,34227,2
2,,,H,1,HN,,aliased,13.36,ppm,,,,4.702,,,184129,34227,2
3,,,H,1,H,,aliased,13.36,ppm,,,,4.702,,,184129,34227,2
1,,,H,1,H,,,9615.385,Hz,,,,2813.52,,,184148,34228,1
2,,,C,13,H,,,9615.388,Hz,,,,2813.52,,,184148,34228,1
1,,,C,13,C,,aliased,74.94,ppm,,,,42.66,,,184167,34229,1
2,,,H,1,H,,aliased,13.36,ppm,,,,4.701,,,184167,34229,1
3,,,H,1,H,,aliased,13.36,ppm,,,,4.701,,,184167,34229,1
1,,,N,15,HN,,aliased,32,ppm,,,,117,,,184168,34229,2
2,,,H,1,HN,,aliased,13.36,ppm,,,,4.701,,,184168,34229,2
3,,,H,1,H,,aliased,13.36,ppm,,,,4.701,,,184168,34229,2
1,,,H,1,H-aliphatic,,,6499.838,Hz,,,,4.763,,,184269,34235,1
2,,,H,1,H,,,8499.788,Hz,,,,4.763,,,184269,34235,1
3,,,C,13,C-aliphatic,,,12055.455,Hz,,,,4.763,,,184269,34235,1
1,,,H,1,HN,,,10999.588,Hz,,,,4.763,,,184270,34235,2
2,,,H,1,H,,,11500.000,Hz,,,,4.763,,,184270,34235,2
3,,,N,15,N,,,2799.944,Hz,,,,119.737,,,184270,34235,2
1,,,H,1,H-aliphatic,2,,14,ppm,,,,4.76,,,184342,34239,1
2,,,N,15,N,3,,36,ppm,,,,116,,,184342,34239,1
3,,,H,1,HN,2,,14,ppm,,,,4.76,,,184342,34239,1
1,,,H,1,H,,,18.03,ppm,,,,4.773,,,184380,34243,1
2,,,C,13,C,,,66,ppm,,,,40,,,184380,34243,1
3,,,H,1,H,,,10.16,ppm,,,,4.773,,,184380,34243,1
1,,,H,1,H,,,16.66,ppm,,,,4.773,,,184381,34243,2
2,,,C,13,C,,,69.03,ppm,,,,40,,,184381,34243,2
3,,,H,1,H,,,16.66,ppm,,,,4.773,,,184381,34243,2
1,,,H,1,H,,,18.03,ppm,,,,4.773,,,184382,34243,3
2,,,C,13,C-aromatic,,,30,ppm,,,,125,,,184382,34243,3
3,,,H,1,H,,,10.16,ppm,,,,4.773,,,184382,34243,3
1,,,H,1,HN,,,16.66,ppm,,,,4.773,,,184383,34243,4
2,,,N,15,N,,,32,ppm,,,,118.051,,,184383,34243,4
3,,,H,1,H,,,16.66,ppm,,,,4.773,,,184383,34243,4
1,,,H,1,H,,,13,ppm,,,,4.7,,,184687,34258,1
2,,,C,13,H-aliphatic,,aliased,34.5,ppm,,,,30.35,,,184687,34258,1
3,,,H,1,H-aliphatic,,,8.1,ppm,,,,4.7,,,184687,34258,1
1,,,H,1,H,,,13,ppm,,,,4.7,,,184688,34258,2
2,,,N,15,N,,,28,ppm,,,,120,,,184688,34258,2
3,,,H,1,NH,,,7.3,ppm,,,,4.7,,,184688,34258,2
1,,,H,1,H,,,12,ppm,,,,4.7,,,184689,34258,3
2,,,H,1,H,,,12,ppm,,,,4.7,,,184689,34258,3
1,,,H,1,1H,,,12,ppm,,,,4.7,,,184715,34259,1
2,,,C,13,C-aliphatic,,aliased,38,ppm,,,,28.5,,,184715,34259,1
3,,,H,1,H-aliphatic,,,8,ppm,,,,4.7,,,184715,34259,1
1,,,H,1,H,,,16,ppm,,,,4.7,,,184716,34259,2
2,,,C,13,C-aromatic,,aliased,19,ppm,,,,125.6,,,184716,34259,2
3,,,H,1,H-aromatic,,,12.7,ppm,,,,4.7,,,184716,34259,2
1,,,H,1,H,,,16,ppm,,,,4.7,,,184717,34259,3
2,,,N,15,N,,,34,ppm,,,,118,,,184717,34259,3
3,,,H,1,HN,,,8,ppm,,,,4.7,,,184717,34259,3
1,,,H,1,H,,,10,ppm,,,,4.7,,,184718,34259,4
2,,,H,1,H,,,10,ppm,,,,4.7,,,184718,34259,4
1,,,H,1,H,,,12,ppm,,,,4.7,,,184719,34259,5
2,,,C,13,C,,aliased,24.6,ppm,,,,75.03,,,184719,34259,5
3,,,H,1,H,,,6.5,ppm,,,,4.7,,,184719,34259,5
1,,,H,1,H,,,13,ppm,,,,4.7,,,184720,34259,6
2,,,C,13,C,,aliased,22,ppm,,,,146,,,184720,34259,6
3,,,H,1,H,,,5.6,ppm,,,,5.75,,,184720,34259,6
1,,,H,1,H,,,11,ppm,,,,4.7,,,184764,34261,1
1,,,H,1,C,,,13.6,ppm,,,,4.7,,,184764,34261,1
2,,,C,13,H-aliphatic,,,70,ppm,,,,39,,,184764,34261,1
1,,,H,1,H,,,11,ppm,,,,4.7,,,184765,34261,2
2,,,C,13,C-aromatic,,,40,ppm,,,,120,,,184765,34261,2
3,,,H,1,H-aromatic,,,13.6,ppm,,,,4.7,,,184765,34261,2
1,,,H,1,H,,,11,ppm,,,,4.7,,,184766,34261,3
2,,,C,13,C-aromatic,,,40,ppm,,,,120,,,184766,34261,3
3,,,H,1,H-aromatic,,,13.6,ppm,,,,4.7,,,184766,34261,3
1,,,H,1,H,,,11,ppm,,,,4.7,,,184767,34261,4
2,,,C,13,H-aliphatic,,,70,ppm,,,,39,,,184767,34261,4
3,,,H,1,C-aliphatic,,,13.6,ppm,,,,4.7,,,184767,34261,4
1,,,H,1,H,,,11,ppm,,,,4.7,,,184768,34261,5
2,,,N,15,N,,folded,26,ppm,,,,119,,,184768,34261,5
3,,,H,1,HN,,,13.6,ppm,,,,4.7,,,184768,34261,5
1,,,H,1,H,,,11,ppm,,,,4.7,,,184769,34261,6
2,,,N,15,N,,folded,26,ppm,,,,119,,,184769,34261,6
3,,,H,1,HN,,,13.6,ppm,,,,4.9,,,184769,34261,6
1,,,H,1,H,,,11,ppm,,,,4.7,,,184770,34261,7
2,,,C,13,C-aliphatic,,,70,ppm,,,,39,,,184770,34261,7
3,,,H,1,H-aliphatic,,,13.6,ppm,,,,4.7,,,184770,34261,7
1,,,H,1,H,,,11,ppm,,,,4.7,,,184771,34261,8
2,,,C,13,C-aromatic,,,40,ppm,,,,120,,,184771,34261,8
3,,,H,1,H-aromatic,,,13.6,ppm,,,,4.7,,,184771,34261,8
1,,,H,1,H,,,11,ppm,,,,4.7,,,184772,34261,9
2,,,C,13,C-aliphatic,,,70,ppm,,,,39,,,184772,34261,9
3,,,H,1,H-aliphatic,,,13.6,ppm,,,,4.7,,,184772,34261,9
1,,,H,1,H,,,11,ppm,,,,4.7,,,184773,34261,10
2,,,N,15,N,,folded,26,ppm,,,,119,,,184773,34261,10
3,,,H,1,HN,,,13.6,ppm,,,,4.7,,,184773,34261,10
1,,,H,1,H,,,11,ppm,,,,4.7,,,184774,34261,11
2,,,N,15,N,,folded,26,ppm,,,,119,,,184774,34261,11
3,,,H,1,HN,,,13.6,ppm,,,,4.7,,,184774,34261,11
1,,,H,1,HN,,not observed,8012.821,Hz,,,,4.773,,,184995,34272,1
2,,,H,1,HN,,not observed,8012.821,Hz,,,,4.773,,,184995,34272,1
1,,,H,1,H,,not observed,8012.821,Hz,,,,4.773,,,185013,34273,1
2,,,H,1,HN,,not observed,8012.821,Hz,,,,4.773,,,185013,34273,1
1,,,H,1,HN,,not observed,8012.821,Hz,,,,4.773,,,185031,34274,1
2,,,H,1,HN,,not observed,8012.821,Hz,,,,4.773,,,185031,34274,1
1,,,H,1,H,,,11.0721,ppm,,,,4.703,,,185187,34282,1
2,,,N,15,N,,,30.0513,ppm,,,,116.800,,,185187,34282,1
3,,,H,1,HN,,,20.0042,ppm,,,,4.703,,,185187,34282,1
1,,,H,1,H,,,11,ppm,,,,4.703,,,185188,34282,2
2,,,C,13,C-aliphatic,,,70,ppm,,,,38.997,,,185188,34282,2
3,,,H,1,H-aliphatic,,,20.0242,ppm,,,,4.703,,,185188,34282,2
1,,,H,1,H,,,11,ppm,,,,4.707,,,185189,34282,3
2,,,C,13,C-aromatic,,,30,ppm,,,,126.5,,,185189,34282,3
3,,,H,1,H-aromatic,,,13.9767,ppm,,,,4.707,,,185189,34282,3
1,,,H,1,HN,,,9803.922,Hz,,,,4.794,,,185206,34283,1
2,,,H,1,HN,,,9803.922,Hz,,,,4.794,,,185206,34283,1
1,,,H,1,HN,,,8012.821,Hz,,,,4.638,,,185224,34284,1
2,,,H,1,HN,,,8012.821,Hz,,,,4.640,,,185224,34284,1
1,,,H,1,HN,,,12,ppm,,,,4.695,,,185261,34286,1
2,,,C,13,C-aliphatic,,,75,ppm,,,,39,,,185261,34286,1
3,,,H,1,H-aliphatic,,,12,ppm,,,,4.695,,,185261,34286,1
1,,,H,1,HN,,,12,ppm,,,,4.695,,,185262,34286,2
2,,,N,15,N,,,30,ppm,,,,119.5,,,185262,34286,2
3,,,H,1,H-aliphatic,,,12,ppm,,,,4.695,,,185262,34286,2
1,,,H,1,H,,,11.0332,ppm,,,,4.707,,,185307,34288,1
2,,,N,15,N,,,29.9996,ppm,,,,116.5,,,185307,34288,1
3,,,H,1,HN,,,13.9767,ppm,,,,4.707,,,185307,34288,1
1,,,H,1,H,,,11.0,ppm,,,,4.706,,,185308,34288,2
2,,,C,13,C-aliphatic,,,70.0,ppm,,,,38.997,,,185308,34288,2
3,,,H,1,H-aliphatic,,,20.0243,ppm,,,,4.706,,,185308,34288,2
1,,,H,1,H,,,11,ppm,,,,4.706,,,185309,34288,3
2,,,C,13,C-aromatic,,,30,ppm,,,,126.5,,,185309,34288,3
3,,,H,1,H-aromatic,,,13.9767,ppm,,,,4.706,,,185309,34288,3
1,,,H,1,H,,,13,ppm,,,,4.703,,,185335,34289,1
2,,,N,15,N,,,35,ppm,,,,116.8,,,185335,34289,1
3,,,H,1,HN,,,20.0042,ppm,,,,4.703,,,185335,34289,1
1,,,H,1,H,,,11.0,ppm,,,,4.703,,,185336,34289,2
2,,,C,13,C-aromatic,,,30,ppm,,,,127.0,,,185336,34289,2
3,,,H,1,H-aromatic,,,11.0208,ppm,,,,4.703,,,185336,34289,2
1,,,H,1,H,,,11.0,ppm,,,,4.703,,,185337,34289,3
2,,,C,13,C-aliphatic,,,70,ppm,,,,38.997,,,185337,34289,3
3,,,H,1,H-aliphatic,,,11.0208,ppm,,,,4.703,,,185337,34289,3
1,,,H,1,H,,,11.0332,ppm,,,,4.707,,,185447,34293,1
2,,,N,15,N,,,40,ppm,,,,116.5,,,185447,34293,1
3,,,H,1,HN,,,20.0243,ppm,,,,4.707,,,185447,34293,1
1,,,H,1,H,,,10.9607,ppm,,,,4.707,,,185448,34293,2
2,,,C,13,C-aromatic,,,29.9767,ppm,,,,126.5,,,185448,34293,2
3,,,H,1,H-aromatic,,,13.9767,ppm,,,,4.707,,,185448,34293,2
1,,,H,1,H,,,11.0,ppm,,,,4.705,,,185449,34293,3
2,,,C,13,C-aliphatic,,,70.0,ppm,,,,38.997,,,185449,34293,3
3,,,H,1,H-aliphatic,,,20.0042,ppm,,,,4.705,,,185449,34293,3
1,,,H,1,HN,3,,10000,Hz,,,,4.79,,,185563,34299,1
2,,,H,1,H,1,,6596.31,Hz,,,,4.75,,,185563,34299,1
3,,,N,15,N,1,aliased,2000,Hz,,,,115,,,185563,34299,1
1,,,H,1,H,3,,10000,Hz,,,,4.9,,,185564,34299,2
2,,,H,1,H,1,,6680,Hz,,,,4.8,,,185564,34299,2
3,,,C,13,C,1,aliased,5071,Hz,,,,32.279,,,185564,34299,2
1,,,H,1,HN,3,,10000,Hz,,,,4.9,,,185609,34301,1
2,,,H,1,H,1,,5000,Hz,,,,4.9,,,185609,34301,1
3,,,N,15,N,1,aliased,1250,Hz,,,,114.9,,,185609,34301,1
1,,,H,1,H,3,,10000,Hz,,,,4.89,,,185610,34301,2
2,,,h,1,H,1,,8305.6,Hz,,,,4.89,,,185610,34301,2
3,,,C,13,C,1,aliased,6944.4,Hz,,,,30.9,,,185610,34301,2
1,,,H,1,HN,2,aliased,16,ppm,,,,4.77,,,185752,34308,1
2,,,N,15,N,1,aliased,40,ppm,,,,116,,,185752,34308,1
3,,,H,1,HN,,aliased,16,ppm,,,,4.77,,,185752,34308,1
1,,,H,1,H-aliphatic,,aliased,16,ppm,,,,4.77,,,185753,34308,2
2,,,C,13,C-aliphatic,,aliased,80,ppm,,,,39,,,185753,34308,2
3,,,H,1,H-aliphatic,,aliased,4.77,ppm,,,,4.77,,,185753,34308,2
1,,,H,1,H,,aliased,10.0185,ppm,,,,4.703,,,185827,34313,1
2,,,H,1,H,,aliased,16.0296,ppm,,,,4.703,,,185827,34313,1
1,,,H,1,HN,,,14,ppm,,,,4.76,,,185917,34319,1
2,,,H,1,HN,,,14,ppm,,,,4.76,,,185917,34319,1
1,,,H,1,HN,,,14,ppm,,,,4.76,,,185935,34320,1
2,,,H,1,HN,,,14,ppm,,,,4.76,,,185935,34320,1
1,,,H,1,HN,,,16,ppm,,,,4.773,,,186036,34325,1
2,,,H,1,H,,aliased,11,ppm,,,,4.773,,,186036,34325,1
3,,,N,15,N,,aliased,28,ppm,,,,118.07,,,186036,34325,1
1,,,H,1,H,,,16,ppm,,,,4.773,,,186037,34325,2
2,,,H,1,H,,aliased,11,ppm,,,,4.773,,,186037,34325,2
3,,,C,13,C,,aliased,30,ppm,,,,41.73,,,186037,34325,2
1,,,H,1,H-aliphatic,,,18.034,ppm,,,,4.744,,,186055,34326,1
2,,,C,13,C-aliphatic,,,70.495,ppm,,,,42.703,,,186055,34326,1
3,,,H,1,H-aliphatic,,,10.106,ppm,,,,4.744,,,186055,34326,1
1,,,H,1,H,,aliased,18,ppm,,,,4.744,,,186056,34326,2
2,,,C,13,C-aromatic,,aliased,70.4,ppm,,,,42.703,,,186056,34326,2
3,,,H,1,H,,aliased,10,ppm,,,,4.7444,,,186056,34326,2
1,,,H,1,H,,,16.022,ppm,,,,4.751,,,186057,34326,3
2,,,N,15,N,,,32,ppm,,,,118,,,186057,34326,3
3,,,H,1,H,,,16.022,ppm,,,,4.751,,,186057,34326,3
1,,,H,1,H,,,14,ppm,,,,4.76,,,186262,34337,1
2,,,H,1,H,,,14,ppm,,,,4.76,,,186262,34337,1
1,,,H,1,HN,,,6132,ppm,,,,4.76,,,186317,34340,1
1,,,H,1,H,,aliased,6132,ppm,,,,4.76,,,186317,34340,1
1,,,H,1,HN,,,8.331,ppm,,,,9.013,,,186336,34341,1
2,,,N,15,N,,,49.52,ppm,,,,119.311,,,186336,34341,1
3,,,H,1,H,,,13.885,ppm,,,,4.833,,,186336,34341,1
1,,,H,1,H,,,16.662,ppm,,,,4.842,,,186337,34341,2
2,,,C,13,C,,aliased,77.956,ppm,,,,43.204,,,186337,34341,2
3,,,H,1,H,,,13.33,ppm,,,,4.84,,,186337,34341,2
1,,,H,1,H,,folded,6000,Hz,,,,4.76,,,186353,34342,1
1,,,H,1,H,,folded,6000,Hz,,,,4.76,,,186369,34343,1
1,,,H,1,H-aliphatic,,aliased,15,ppm,,,,4.76,,,186442,34347,1
1,,,D,2,H-aromatic,,folded,6613.764,Hz,,,,5.00,,,186567,34353,1
2,,,D,2,H-aromatic,,folded,6613.757,Hz,,,,5.00,,,186567,34353,1
1,,,H,1,H,,,14,ppm,,,,4.7,,,186606,34355,1
2,,,C,13,C-aliphatic,,,58,ppm,,,,39,,,186606,34355,1
3,,,H,1,H-aliphatic,,,12,ppm,,,,4.7,,,186606,34355,1
1,,,H,1,H,,,12,ppm,,,,4.7,,,186607,34355,2
2,,,N,15,N,,,32,ppm,,,,120,,,186607,34355,2
3,,,H,1,HN,,,14,ppm,,,,4.7,,,186607,34355,2
1,,,H,1,H,,,12,ppm,,,,4.7,,,186629,34356,1
2,,,C,13,C-aliphatic,,,65,ppm,,,,39,,,186629,34356,1
3,,,H,1,H-aliphatic,,,14,ppm,,,,4.7,,,186629,34356,1
1,,,H,1,H,,,11,ppm,,,,4.7,,,186630,34356,2
2,,,N,15,N,,,32,ppm,,,,117,,,186630,34356,2
3,,,H,1,HN,,,14,ppm,,,,4.7,,,186630,34356,2
1,,,H,1,H,,,14,ppm,,,,4.76,,,186811,34366,1
2,,,H,1,H,,,14,ppm,,,,4.76,,,186811,34366,1
1,,,H,1,H,,,14,ppm,,,,4.76,,,186830,34367,1
2,,,H,1,H,,,14,ppm,,,,4.76,,,186830,34367,1
1,,,H,1,H,,,8801.422,Hz,,,,4.704,,,187028,34380,1
2,,,H,1,H,,,10000,Hz,,,,4.704,,,187028,34380,1
3,,,None,1,None,,,1,Hz,,,,1,,,187028,34380,1
1,,,H,1,H,,,12,ppm,,,,4.76,,,187196,34391,1
2,,,H,1,H,,,12,ppm,,,,4.76,,,187196,34391,1
1,,,H,1,H,2,,11160.714,Hz,,,,4.73,,2,187396,34400,1
2,,,H,1,H,1,,11160.714,Hz,,,,4.73,,1,187396,34400,1
1,,,H,1,H,,,8169.935,Hz,,,,4.7,,,187415,34401,1
2,,,H,1,H,,,8169.935,Hz,,,,4.7,,,187415,34401,1
1,,,H,1,H,,,6313.131,Hz,,,,4.7,,,187434,34402,1
2,,,H,1,H,,,6302.010,Hz,,,,4.7,,,187434,34402,1
1,,,H,1,H,,,8169.935,Hz,,,,4.7,,,187490,34406,1
2,,,H,1,H,,,8169.935,Hz,,,,4.7,,,187490,34406,1
1,,,H,1,HN,,,7507.50750750751,Hz,,,,499.6853505,,,187510,34407,1
2,,,N,15,N,,,1519.15088986089,Hz,,,,50.638362995363,,,187510,34407,1
3,,,H,1,H,,,6996.68174888801,Hz,,,,499.6853505,,,187510,34407,1
1,,,H,1,H-methyl,,,11160.7142857143,Hz,,,,800.23375985,,,187511,34407,2
2,,,C,13,C-aliphatic,,,15105.7401812689,Hz,,,,201.225841047748,,,187511,34407,2
3,,,H,1,H,,,10395.0103950104,Hz,,,,800.23375985,,,187511,34407,2
1,,,H,1,H-methyl,,,12019.2307692308,Hz,,,,800.23376005,,,187512,34407,3
2,,,C,13,C-aromatic,,,15105.7401812689,Hz,,,,201.24214015928,,,187512,34407,3
3,,,H,1,H,,,10395.0103950104,Hz,,,,800.23376005,,,187512,34407,3
1,,,H,1,H,,aliased,12.66,ppm,,,,4.7,,,187552,34409,1
2,,,N,15,N,,aliased,32.88,ppm,,,,116.365,,,187552,34409,1
3,,,H,1,HN,,aliased,12.66,ppm,,,,4.7,,,187552,34409,1
1,,,H,1,H-aliphatic,,,12500,Hz,,,,4.816,,,187584,34410,1
2,,,H,1,HN,,,12500,Hz,,,,4.823,,,187584,34410,1
1,,,H,1,H-aliphatic,,,11261.262,Hz,,,,4.766,,,187602,34411,1
2,,,H,1,HN,,,11261.262,Hz,,,,4.765,,,187602,34411,1
1,,,H,1,H-aliphatic,,,12500,Hz,,,,4.807,,,187620,34412,1
2,,,H,1,HN,,,12500,Hz,,,,4.811,,,187620,34412,1
1,,,H,1,H-aliphatic,,,12500,Hz,,,,4.811,,,187638,34413,1
2,,,H,1,HN,,,12500,Hz,,,,4.815,,,187638,34413,1
1,,,H,1,H-aliphatic,,,12500,Hz,,,,4.746,,,187672,34416,1
2,,,H,1,HN,,,12500,Hz,,,,4.723,,,187672,34416,1
1,,,H,1,H-aliphatic,,aliased,13297.872,Hz,,,,4.703,,,187858,34424,1
2,,,C,13,C-aliphatic,,aliased,9560.229,Hz,,,,40.663,,,187858,34424,1
3,,,H,1,H,,,13297.872,Hz,,,,4.703,,,187858,34424,1
1,,,C,13,C-aliphatic,,aliased,10000.000,Hz,,,,41.668,,,187859,34424,2
2,,,N,15,N,,aliased,2000.000,Hz,,,,120.025,,,187859,34424,2
3,,,H,1,HN,,,8417.508,Hz,,,,4.699,,,187859,34424,2
1,,,C,13,C-aliphatic,,aliased,10000.000,Hz,,,,42.668,,,187860,34424,3
2,,,N,15,N,,aliased,2000.000,Hz,,,,120.025,,,187860,34424,3
3,,,H,1,HN,,,8417.508,Hz,,,,4.699,,,187860,34424,3
1,,,C,13,C-aliphatic,,aliased,6038.647,Hz,,,,40.672,,,187861,34424,4
2,,,H,1,H-aliphatic,,aliased,7204.611,Hz,,,,1.698,,,187861,34424,4
3,,,H,1,H,,,7211.538,Hz,,,,4.703,,,187861,34424,4
1,,,C,13,CO,,aliased,3333.333,Hz,,,,177.671,,,187862,34424,5
2,,,N,15,N,,aliased,2000.000,Hz,,,,120.025,,,187862,34424,5
3,,,H,1,HN,,,8417.508,Hz,,,,4.699,,,187862,34424,5
1,,,N,15,N,,aliased,2000.000,Hz,,,,120.025,,,187863,34424,6
2,,,H,1,HN,,,8370.536,Hz,,,,4.699,,,187863,34424,6
1,,,H,1,HN,,aliased,11441.6475,Hz,,,,4.703,,,187864,34424,7
2,,,N,15,N,,aliased,2696.8716,Hz,,,,120.023,,,187864,34424,7
3,,,H,1,H,,,11432.927,Hz,,,,4.703,,,187864,34424,7
1,,,C,13,C,,aliased,,Hz,,,,,,,187865,34424,8
2,,,H,1,H,,aliased,,Hz,,,,,,,187865,34424,8
1,,,N,15,N,,,33.003,ppm,,,,119.002,,,187884,34425,1
2,,,H,1,H,,,12.510,ppm,,,,4.706,,,187884,34425,1
3,,,H,1,HN,,,12.510,ppm,,,,4.706,,,187884,34425,1
1,,,C,13,C,,aliased,74.943,ppm,,,,41.666,,,187885,34425,2
2,,,H,1,H,,,11.999,ppm,,,,4.703,,,187885,34425,2
3,,,H,1,H,,,11.999,ppm,,,,4.703,,,187885,34425,2
1,,,H,1,H,,,16,ppm,,,,4.696,,,187909,34427,1
2,,,H,1,HN,,,12,ppm,,,,4.696,,,187909,34427,1
3,,,N,15,N,,,30,ppm,,,,117.5,,,187909,34427,1
1,,,H,1,H,,,16,ppm,,,,4.696,,,187910,34427,2
2,,,H,1,H-aliphatic,,,12,ppm,,,,4.696,,,187910,34427,2
3,,,C,13,C-aliphatic,,folded,36,ppm,,,,29,,,187910,34427,2
1,,,H,1,H,,,16,ppm,,,,4.697,,,187911,34427,3
2,,,H,1,H-aromatic,,,12,ppm,,,,4.697,,,187911,34427,3
3,,,C,13,C-aromatic,,folded,17,ppm,,,,125.5,,,187911,34427,3
1,,,H,1,H,,,13,ppm,,,,4.696,,,187912,34427,4
2,,,H,1,H-aromatic,,,12,ppm,,,,4.696,,,187912,34427,4
3,,,C,13,C-aromatic,,folded,17,ppm,,,,125.50,,,187912,34427,4
1,,,H,1,H,,,16,ppm,,,,4.697,,,187913,34427,5
2,,,H,1,H-aliphatic,,,10,ppm,,,,4.697,,,187913,34427,5
3,,,C,13,C-aliphatic,,folded,36,ppm,,,,29,,,187913,34427,5
1,,,C,13,C,,,58.021,ppm,,,,39.666,,,187984,34430,1
2,,,H,1,H,,,11.031,ppm,,,,4.717,,,187984,34430,1
3,,,H,1,H,,,11.024,ppm,,,,4.717,,,187984,34430,1
1,,,N,15,N,,,25.994,ppm,,,,118.002,,,187985,34430,2
2,,,H,1,H,,,10.990,ppm,,,,4.717,,,187985,34430,2
3,,,H,1,HN,,,5.512,ppm,,,,4.717,,,187985,34430,2
1,,,H,1,H,,folded,17,ppm,,,,4.701,,,188007,34431,1
2,,,H,1,H,,folded,17,ppm,,,,4.701,,,188007,34431,1
1,,,H,1,H,2,,6132.234,Hz,,,,4.76,,2,188173,34440,1
2,,,H,1,H,1,,6132.234,Hz,,,,4.76,,1,188173,34440,1
1,,,H,1,H,,folded,17,ppm,,,,4.701,,,188196,34441,1
2,,,H,1,H,,folded,17,ppm,,,,4.701,,,188196,34441,1
1,,,H,1,H,2,,16.6630,ppm,,,,4.78,,,188234,34444,1
2,,,H,1,H,1,,16.6630,ppm,,,,4.78,,,188234,34444,1
1,,,H,1,H,2,,16.6630,ppm,,,,4.78,,,188255,34445,1
2,,,H,1,H,1,,16.6630,ppm,,,,4.78,,,188255,34445,1
1,,,H,1,HN,,,10403,Hz,,,,4.82,,,188451,34459,1
2,,,N,15,N,,folded,2595,Hz,,,,118.2,,,188451,34459,1
3,,,H,1,H,,,10403,Hz,,,,4.82,,,188451,34459,1
1,,,H,1,H-aliphatic,,,10403,Hz,,,,4.82,,,188452,34459,2
2,,,C,13,C-aliphatic,,,14085,Hz,,,,42.78,,,188452,34459,2
3,,,H,1,H,,,10403,Hz,,,,4.82,,,188452,34459,2
1,,,H,1,H-aromatic,,,10403,Hz,,,,4.82,,,188453,34459,3
2,,,C,13,C-aromatic,,,6037,Hz,,,,128.88,,,188453,34459,3
3,,,H,1,H,,,10403,Hz,,,,4.82,,,188453,34459,3
1,,,H,1,HN,,,13.9503,ppm,,,,4.699,,,188621,34469,1
2,,,N,15,N,,,23.0114,ppm,,,,117.500,,,188621,34469,1
3,,,H,1,H,,,13.9503,ppm,,,,4.699,,,188621,34469,1
1,,,H,1,H-aliphatic,,,12.0216,ppm,,,,4.698,,,188622,34469,2
2,,,C,13,C,,,61.9560,ppm,,,,38.00,,,188622,34469,2
3,,,H,1,N,,,10.6178,ppm,,,,4.698,,,188622,34469,2
1,,,H,1,H-aromatic,,,13.0234,ppm,,,,4.698,,,188623,34469,3
2,,,C,13,C,,,22.0958,ppm,,,,122.000,,,188623,34469,3
3,,,H,1,H,,,13.8916,ppm,,,,4.698,,,188623,34469,3
1,,,H,1,H,,,9.6116,ppm,,,,4.77,,,188657,34476,1
2,,,H,1,H,,,9.6116,ppm,,,,4.77,,,188657,34476,1
1,,,H,1,H,,aliased,13297.872,Hz,,,,4465.23,,,189049,34500,1
2,,,C,13,C,,aliased,8474.576,Hz,,,,6270.87,,,189049,34500,1
3,,,H,1,H,,aliased,10526.315,Hz,,,,4465.23,,,189049,34500,1
1,,,H,1,H,,aliased,6313.131,Hz,,,,3290.8,,,189050,34500,2
2,,,C,13,C-aromatic,,aliased,5000,Hz,,,,21910.4,,,189050,34500,2
3,,,H,1,H-aromatic,,aliased,8403.361,Hz,,,,3290.8,,,189050,34500,2
1,,,H,1,H,,aliased,13297.872,Hz,,,,4465.23,,,189051,34500,3
2,,,N,15,N,,aliased,2214.424,Hz,,,,13297.872,,,189051,34500,3
3,,,H,1,HN,,aliased,11400.653,Hz,,,,4465.23,,,189051,34500,3
1,,,H,1,H-aliphatic,,folded,16,ppm,,,,4.71,,,189104,34514,1
2,,,N,15,HN,,folded,40,ppm,,,,118,,,189104,34514,1
3,,,H,1,H-aliphatic,,folded,16,ppm,,,,4.71,,,189104,34514,1
1,,,H,1,H-aliphatic,,folded,16,ppm,,,,4.71,,,189105,34514,2
2,,,C,13,C-aliphatic,,folded,60,ppm,,,,45,,,189105,34514,2
3,,,H,1,H-aliphatic,,folded,16,ppm,,,,4.71,,,189105,34514,2
1,,,H,1,H,,,14,ppm,,,,4.7,,,189741,36019,1
2,,,H,1,H,,,14,ppm,,,,4.7,,,189741,36019,1
1,,,H,1,H-aliphatic,,,10,ppm,,,,4.7,,,190997,36124,1
1,,,H,1,HN,,,10,ppm,,,,4.7,,,191013,36125,1
1,,,H,1,HN,,,10,ppm,,,,4.7,,,191029,36126,1
1,,,N,15,N,,,30,ppm,,,,117,,,191049,36129,1
2,,,H,1,HN,,,10,ppm,,,,4.7,,,191049,36129,1
3,,,H,1,H,,,10,ppm,,,,4.7,,,191049,36129,1
1,,,C,13,C,,,80,ppm,,,,40,,,191050,36129,2
2,,,H,1,H,,,10,ppm,,,,4.7,,,191050,36129,2
3,,,H,1,H,,,10,ppm,,,,4.7,,,191050,36129,2
1,,,H,1,H,,folded,8012.82,Hz,,,,4.691,,,191104,36142,1
2,,,C,13,C,,folded,20833.34,Hz,,,,74.971,,,191104,36142,1
3,,,H,1,H,,folded,8021,Hz,,,,4.691,,,191104,36142,1
1,,,H,1,H,,folded,6009.615,Hz,,,,4.647,,,191105,36142,2
2,,,N,15,N,,folded,1800,Hz,,,,119.506,,,191105,36142,2
3,,,H,1,H,,folded,6000,Hz,,,,4.647,,,191105,36142,2
1,,,H,1,H,,,5104.0137,Hz,,,,4.77,,,191173,36147,1
1,,,H,1,H,,,5104.013,Hz,,,,4.78,,,191190,36148,1
2,,,H,1,H-aliphatic,,,20,ppm,,,,4.7,,,191278,36159,1
2,,,H,1,H-aliphatic,,,20,ppm,,,,4.7,,,191279,36159,2
3,,,H,1,H-C,,,1800.00,,,,,,,,251489,6693,3
2,,,H,1,H-aliphatic,,,20,ppm,,,,4.7,,,191303,36160,1
2,,,H,1,H-aliphatic,,,20,ppm,,,,4.7,,,191304,36160,2
1,,,H,1,H-aliphatic,,aliased,8000,Hz,,,,4.76,,,191358,36163,1
2,,,H,1,H-aliphatic,,aliased,5000,Hz,,,,4.76,,,191358,36163,1
3,,,C,13,C-aliphatic,,aliased,10000,Hz,,,,40,,,191358,36163,1
1,,,H,1,HN,,,14,ppm,,,,4.706,,,191378,36165,1
2,,,N,15,N,,folded,22,ppm,,,,114,,,191378,36165,1
3,,,H,1,H,,,10,ppm,,,,4.706,,,191378,36165,1
1,,,H,1,H-aliphatic,,,14,ppm,,,,4.706,,,191379,36165,2
2,,,C,13,C,,folded,38,ppm,,,,25,,,191379,36165,2
3,,,H,1,H,,,12,ppm,,,,4.706,,,191379,36165,2
1,,,H,1,H-aromatic,,,12,ppm,,,,4.705,,,191380,36165,3
2,,,C,13,C,,,28,ppm,,,,123,,,191380,36165,3
3,,,H,1,H,,,10,ppm,,,,4.705,,,191380,36165,3
1,,,H,1,H,,,20,ppm,,,,4.76,,,191512,36174,1
2,,,H,1,H,,,20,ppm,,,,4.76,,,191512,36174,1
1,,,H,1,H-aliphatic,,,11363.636,Hz,,,,4.760,,,191547,36176,1
2,,,C,13,C,,,15290.520,Hz,,,,38.664,,,191547,36176,1
3,,,H,1,H,,,11389.522,Hz,,,,4.760,,,191547,36176,1
1,,,H,1,HN,,,11363.636,Hz,,,,4.743,,,191548,36176,2
2,,,N,15,N,,,2214.349,Hz,,,,119.034,,,191548,36176,2
3,,,H,1,H,,,11389.522,Hz,,,,4.750,,,191548,36176,2
1,,,H,1,H-aliphatic,,,9469.6973,Hz,,,,4.677,,,191650,36186,1
2,,,H,1,H,,,9505.7031,Hz,,,,4.677,,,191650,36186,1
3,,,C,13,C,,aliased,15060.2412,Hz,,,,40.15,,,191650,36186,1
1,,,H,1,HN,,,3495.6499,Hz,,,,4.691,,,191651,36186,2
2,,,H,1,H,,,9505.7031,Hz,,,,4.691,,,191651,36186,2
3,,,N,15,N,,,2117.7471,Hz,,,,118.505,,,191651,36186,2
1,,,H,1,H-aliphatic,,,9469.69733,Hz,,,,4.677,,,191652,36186,3
2,,,H,1,H,,,7122.5066,Hz,,,,4.677,,,191652,36186,3
3,,,C,13,C,,,8361.2041,Hz,,,,29.133,,,191652,36186,3
1,,,H,1,H,,,9469.6973,Hz,,,,4.684,,,191653,36186,4
2,,,H,1,H,,,9469.6973,Hz,,,,4.684,,,191653,36186,4
1,,,H,1,H-aliphatic,,,9469.6973,Hz,,,,4.789,,,191672,36187,1
2,,,H,1,H,,,9505.7031,Hz,,,,4.789,,,191672,36187,1
3,,,C,13,C,,,16025.6406,Hz,,,,41.229,,,191672,36187,1
1,,,H,1,HN,,,3611.2468,Hz,,,,4.813,,,191673,36187,2
2,,,H,1,H,,,9505.7031,Hz,,,,4.813,,,191673,36187,2
3,,,N,15,N,,,2118.6440,Hz,,,,118.606,,,191673,36187,2
1,,,H,1,HN,,,14,ppm,,,,4.735,,,191920,36299,1
2,,,N,15,N,,aliased,20,ppm,,,,117,,,191920,36299,1
1,,,H,1,H-aliphatic,,,10869.565,Hz,,,,4.76,,,191971,36320,1
2,,,N,15,N,,,2554.931,Hz,,,,4.76,,,191971,36320,1
3,,,H,1,HN,,,3879.713,Hz,,,,4.76,,,191971,36320,1
1,,,H,1,H,,,10869.565,Hz,,,,4.76,,,191972,36320,2
2,,,c,13,C-aromatic,,,5434.783,Hz,,,,4.76,,,191972,36320,2
3,,,h,1,H-aromatic,,,9006.666,Hz,,,,4.76,,,191972,36320,2
1,,,H,1,H,,,10869.565,ppm,,,,4.76,,,191973,36320,3
2,,,C,13,C-aliphatic,,,15822.785,ppm,,,,4.76,,,191973,36320,3
3,,,H,1,H-aliphatic,,,9006.666,ppm,,,,4.76,,,191973,36320,3
1,,,H,1,H,,,11.5,ppm,,,,4.704,,,191993,36321,1
2,,,H,1,H,,,12.984,ppm,,,,4.704,,,191993,36321,1
1,,,H,1,H,,,11.4995,ppm,,,,5.1,,,191994,36321,2
2,,,H,1,H,,,12.984,ppm,,,,5.1,,,191994,36321,2
1,,,H,1,H,,,11.4995,ppm,,,,4.704,,,191995,36321,3
2,,,H,1,H,,,12.984,ppm,,,,4.704,,,191995,36321,3
1,,,H,1,H,,,11.4995,ppm,,,,5.1,,,191996,36321,4
2,,,H,1,H,,,12.984,ppm,,,,5.1,,,191996,36321,4
1,,,H,1,1H,,aliased,6410.2565,Hz,,,,,,,211897,50012,1
2,,,N,15,15N,,aliased,2838.1860,Hz,,,,,,,211897,50012,1
1,,,H,1,1H,,aliased,6410.2565,Hz,,,,,,,211913,50013,1
2,,,N,15,15N,,aliased,2838.1860,Hz,,,,,,,211913,50013,1
1,,,H,1,1H,,folded,9124.08759124,Hz,,,,,,,211928,50014,1
2,,,N,15,15N,,folded,2128.56210681,Hz,,,,,,,211928,50014,1
1,,,H,1,1H,,folded,9765.62500000,Hz,,,,,,,211929,50014,2
2,,,N,15,15N,,folded,1440.32191306,Hz,,,,,,,211929,50014,2
3,,,C,13,13C,,folded,3952.48072187,Hz,,,,,,,211929,50014,2
1,,,H,1,1H,,folded,9765.62500000,Hz,,,,,,,211930,50014,3
2,,,N,15,15N,,folded,1440.32191306,Hz,,,,,,,211930,50014,3
3,,,C,13,13C,,folded,9154.83955575,Hz,,,,,,,211930,50014,3
1,,,H,1,1H,,folded,8389.26174497,Hz,,,,,,,211931,50014,4
2,,,N,15,15N,,folded,1440.32191306,Hz,,,,,,,211931,50014,4
3,,,C,13,13C,,folded,9154.83497851,Hz,,,,,,,211931,50014,4
1,,,H,1,HN,,folded,9803.92156863,Hz,,,,,,,211932,50014,5
2,,,N,15,N,,folded,1421.26208073,Hz,,,,,,,211932,50014,5
3,,,C,13,CO,,folded,1803.75180375,Hz,,,,,,,211932,50014,5
1,,,H,1,H,,folded,13.9432,ppm,,,,,,,213327,50166,1
2,,,N,15,N,,folded,33,ppm,,,,,,,213327,50166,1
3,,,H,1,H,,folded,12.0126,ppm,,,,,,,213327,50166,1
1,,,C,13,C,,folded,11,ppm,,,,,,,213328,50166,2
2,,,H,1,H,,folded,80,ppm,,,,,,,213328,50166,2
3,,,H,1,H,,folded,10.77,ppm,,,,,,,213328,50166,2
1,,,H,1,1H,,aliased,5995.20019531,Hz,,,,,,,213644,50196,1
2,,,N,15,15N,,aliased,1519.56396484,Hz,,,,,,,213644,50196,1
1,,,N,15,N,,,,,,,,,,,244464,6344,1
2,,,H,1,H,,,,,,,,,,,244464,6344,1
3,,,H,1,HN,,,,,,,,,,,244464,6344,1
1,,,C,13,C,,,,,,,,,,,244465,6344,2
2,,,H,1,H,,,,,,,,,,,244465,6344,2
3,,,H,1,HC,,,,,,,,,,,244465,6344,2
1,,,H,1,HC,,,,,,,,,,,244466,6344,3
2,,,H,1,H,,,,,,,,,,,244466,6344,3
3,,,C,13,C arom,,,,,,,,,,,244466,6344,3
1,,,C,13,C,,,,,,,,,,,244467,6344,4
2,,,C,13,C,,,,,,,,,,,244467,6344,4
3,,,H,1,H,,,,,,,,,,,244467,6344,4
4,,,H,1,H,,,,,,,,,,,244467,6344,4
1,,,C,13,C,,,11499.21,,,,,,,,251487,6693,1
2,,,N,15,N,,,9342.97,,,,,,,,251487,6693,1
3,,,H,1,H-C,,,1800.00,,,,,,,,251487,6693,1
1,,,C,13,C,,,11499.21,,,,,,,,251488,6693,2
1,,,C,13,C,,,11499.21,,,,,,,,251490,6693,4
2,,,N,15,N,,,4520.84,,,,,,,,251490,6693,4
3,,,H,1,H-C,,,1800.00,,,,,,,,251490,6693,4
2,,,N,15,N,,,11499.21,,,,,,,,251491,6693,5
3,,,H,1,H-C,,,1800.00,,,,,,,,251491,6693,5
2,,,N,15,N,,,11499.21,,,,,,,,251492,6693,6
3,,,H,1,H-C,,,1800.00,,,,,,,,251492,6693,6
1,,,C,13,C,,,11499.21,,,,,,,,251493,6693,7
2,,,N,15,N,,,9644.35,,,,,,,,251493,6693,7
3,,,H,1,H-C,,,1800.00,,,,,,,,251493,6693,7
1,,,H,1,h,,,,,,,,,,,253203,6791,1
2,,,H,1,H,,,,,,,,,,,253203,6791,1
1,,,H,1,h,,,,,,,,,,,253220,6792,1
2,,,H,1,H,,,,,,,,,,,253220,6792,1
1,,,H,1,H,,,,,,,,,,,259515,7170,1
2,,,N,15,N,,,,,,,,,,,259515,7170,1
3,,,H,1,H,,,,,,,,,,,259515,7170,1
1,,,H,1,H,,,,,,,,,,,259516,7170,2
2,,,C,13,C,,,,,,,,,,,259516,7170,2
3,,,H,1,H,,,,,,,,,,,259516,7170,2
1,,,H,1,H,,,,,,,,,,,259517,7170,3
2,,,C,13,C,,,,,,,,,,,259517,7170,3
3,,,H,1,H,,,,,,,,,,,259517,7170,3