######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30226 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number,Position F1,Position F2,Assign F1,Assign F2,Volume 1,5.26835,49.90868, 8AsnHa, 8AsnCa,2.17E+08 2,5.05055,51.43912, 15AsnHa, 15AsnCa,1.86E+08 3,3.90696,51.08196, 9ProHda, 9ProCd,3.32E+08 4,3.91485,63.61276, 7SerHba, 7SerCb,3.59E+08 5,3.96297,63.61696, 7SerHbb, 7SerCb,4.16E+08 6,4.07625,65.73034, 9ProHa, 9ProCa,3.00E+08 7,4.2654,71.85881, 16HypHg, 16HypCg,4.18E+08 8,4.45779,62.8932, 16HypHa, 16HypCa,3.54E+08 9,4.19817,54.33235, 10AlaHa, 10AlaCa,1.81E+08 10,4.2406,52.54934,None,None,7.97E+07 11,3.819,60.23635, 1IleHa, 1IleCa,1.58E+09 12,4.18622,57.4664, 4GluHa, 4GluCa,4.70E+08 13,4.46078,58.70984, 7SerHa, 7SerCa,3.73E+08 14,4.17996,62.8877, 18ValHa, 18ValCa,4.55E+08 15,4.63155,56.07254, 17HisHa, 17HisCa,2.15E+08 16,4.43746,58.1927, 5CysHa, 5CysCa,1.51E+08 17,4.53866,53.93042, 14AsnHa, 14AsnCa,3.10E+08 18,4.55559,53.43306, 3AspHa, 3AspCa,4.06E+08 19,4.30104,56.26153, 2ArgHa, 2ArgCa,9.51E+08 20,4.36707,56.20682,None,None,1.29E+08 21,3.81468,58.11363,None, [122],1.34E+08 22,4.03197,51.08754, 9ProHdb, 9ProCd,3.28E+08 23,4.3117,56.2558, 6CysHa, 6CysCa,5.23E+08 24,3.59319,51.52534,None,None,1.33E+08 25,3.14377,43.39284,None,None,2.02E+09 26,2.00444,32.22934, 9ProHba, 9ProCb,3.48E+08 27,2.36113,32.21329, 9ProHbb, 9ProCb,4.27E+08 28,2.44162,32.97137, 4GluHga, 4GluCg,5.67E+08 29,2.47044,32.97421,None,None,6.81E+08 30,2.14987,32.58625, 18ValHb, 18ValCb,3.69E+08 31,2.81044,40.71317, 8AsnHba, 8AsnCb,1.54E+08 32,3.15811,40.739, 8AsnHbb, 8AsnCb,1.19E+08 33,2.81869,39.0548,None,None,2.80E+08 34,2.15696,39.13493, 16HypHbb, 16HypCb,2.51E+08 35,1.92707,39.14265, 1IleHb, 1IleCb,1.12E+09 36,1.84175,39.13991, 16HypHba, 16HypCb,1.46E+08 37,2.71248,39.25305, 14AsnHba, 14AsnCb,1.89E+08 38,2.85382,39.25927, 14AsnHbb, 14AsnCb,1.79E+08 39,3.04707,38.15261, 13TyrHba, 13TyrCb,4.65E+08 40,2.66131,40.04901, 15AsnHba, 15AsnCb,5.26E+08 41,2.13988,27.46015,None,None,2.93E+08 42,1.60357,27.13546, 2ArgHba, 2ArgCb,5.80E+08 43,1.55737,27.14318,None,None,4.12E+08 44,2.00588,27.46705,None,None,2.55E+08 45,1.75161,30.78039,None,None,6.54E+08 46,1.17223,26.72811, 1IleHg1a, 1IleCg1,7.15E+08 47,1.45213,26.73426, 1IleHg1b, 1IleCg1,8.64E+08 48,2.07002,24.19136,None,None,1.24E+08 49,0.88123,26.71181,None,None,1.68E+08 50,0.89178,21.34501,None,None,2.04E+09 51,0.93159,20.77254,None,None,1.61E+09 52,1.36584,18.21348, 10AlaHb*, 10AlaCb,1.92E+09 53,2.13046,27.79462, 4GluHbb, 4GluCb,2.75E+08 54,2.01335,27.78877, 4GluHba, 4GluCb,2.22E+08 55,2.86185,38.74922, 3AspHbb, 3AspCb,1.66E+08 56,2.7652,42.02369,None,None,6.63E+07 57,1.94435,27.13361,None,None,1.12E+08 58,1.75899,27.12703, 2ArgHbb, 2ArgCb,8.63E+07 59,1.40767,27.41505,None,None,1.39E+08 60,3.32263,28.27695, 17HisHbb, 17HisCb,7.62E+07 61,3.2314,28.3275, 17HisHba, 17HisCb,6.67E+07 62,3.20171,42.02454, 5CysHbb,None,6.48E+07 63,1.87249,30.6896, 12ArgHbb, 12ArgCb,1.70E+08 64,1.67717,30.67583, 12ArgHba, 12ArgCb,8.64E+07 65,3.05711,38.15398, 13TyrHbb, 13TyrCb,4.05E+08 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 12.044 ppm . . . 4.997 . . 30226 1 2 . . H 1 H . . 12.000 ppm . . . 4.994 . . 30226 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30226 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Number,Position F1,Position F2,Assign F1,Assign F2,Volume 1,8.74072,4.29991, 2ArgH, 2ArgHa,1.27E+04 2,8.71232,4.54446, 3AspH, 3AspHa,1.57E+04 3,8.71099,4.29927, 3AspH, 2ArgHa,5.27E+04 4,8.85216,4.17445, 4GluH, 4GluHa,1.21E+04 5,8.49945,4.43038, 5CysH, 5CysHa,1.31E+04 6,8.13678,4.30844, 6CysH, 6CysHa,1.30E+04 7,7.84185,4.45523, 7SerH, 7SerHa,1.66E+04 8,7.85939,4.45492, 8AsnH, 7SerHa,9207.58551 9,7.86371,5.26424, 8AsnH, 8AsnHa,1.42E+04 10,7.81296,4.19549, 10AlaH, 10AlaHa,1.85E+04 11,7.92004,4.27487, 11CysH, 11CysHa,2.90E+04 12,8.4237,3.85528, 12ArgH, 12ArgHa,1.19E+04 13,7.91846,4.24526, 13TyrH, 13TyrHa,2.38E+04 14,7.78742,4.54073, 14AsnH, 14AsnHa,1.52E+04 15,7.6516,5.03887, 15AsnH, 15AsnHa,6964.17037 16,8.69102,4.632, 17HisH, 17HisHa,1.89E+04 17,7.67794,4.17709, 18ValH, 18ValHa,7015.39598 18,7.93992,4.72484, 19CysH, 19CysHa,8576.8823 19,8.74217,1.92135, 2ArgH, 1IleHb,8637.52237 20,8.74256,1.74899, 2ArgH, 2ArgHbb,2.14E+04 21,8.73944,1.58656, 2ArgH, 2ArgHba,5887.22479 22,4.30383,1.75252, 2ArgHa, 2ArgHbb,2.28E+04 23,4.30365,1.57319, 2ArgHa, 2ArgHba,8992.94089 24,4.30544,1.52607, 6CysHa, 12ArgHgb,8634.33363 25,1.74773,1.58709, 2ArgHbb, 2ArgHba,2.53E+04 26,4.30669,8.74394, 2ArgHa, 2ArgH,3.86E+04 27,3.81978,8.74319, 1IleHa, 2ArgH,4.48E+04 28,1.74957,8.74091, 2ArgHbb, 2ArgH,1.60E+04 29,1.5844,8.74108, 2ArgHba, 2ArgH,4081.48753 30,8.71136,2.84465, 3AspH, 3AspHbb,1.67E+04 31,8.71042,2.7857, 3AspH, 3AspHba,1.71E+04 32,4.54055,2.84432, 3AspHa, 3AspHbb,3.16E+04 33,4.54204,2.78282, 3AspHa, 3AspHba,2.28E+04 34,2.85271,2.7132, 14AsnHbb, 14AsnHba,6.98E+04 35,2.85256,2.78927, 3AspHbb, 3AspHba,1.01E+05 36,4.54488,8.71173, 3AspHa, 3AspH,1.24E+04 37,2.85044,8.71219, 3AspHbb, 3AspH,1.32E+04 38,2.83912,8.70465, 3AspHbb, 3AspH,9166.30945 39,2.79157,8.71044, 3AspHba, 3AspH,1.31E+04 40,8.85266,2.43919, 4GluH, 4GluHga,1.03E+04 41,8.85174,2.11723, 4GluH, 4GluHbb,1.30E+04 42,8.8524,2.00557, 4GluH, 4GluHba,1.67E+04 43,8.49922,3.19383, 5CysH, 5CysHbb,3.27E+04 44,8.52456,2.76794, 5CysH, 5CysHba,2331.74389 45,8.4993,2.76362, 5CysH, 5CysHba,2.94E+04 46,4.18137,2.43628, 4GluHa, 4GluHga,1.04E+04 47,4.18423,2.13174, 4GluHa, 4GluHbb,3.45E+04 48,4.18244,2.0091, 4GluHa, 4GluHba,1.50E+04 49,2.45266,2.12159, 4GluHga, 4GluHbb,1.34E+04 50,2.44191,2.00374, 4GluHga, 4GluHba,1.49E+04 51,2.11698,1.99766, 4GluHbb, 4GluHba,1.23E+05 52,4.18185,8.85261, 4GluHa, 4GluH,1.42E+04 53,2.43537,8.85158, 4GluHga, 4GluH,4656.8282 54,2.12517,8.85071, 4GluHbb, 4GluH,9213.44221 55,2.01127,8.85221, 4GluHba, 4GluH,1.06E+04 56,2.4368,4.17576, 4GluHga, 4GluHa,7824.86166 57,2.13212,4.17702, 4GluHbb, 4GluHa,2.95E+04 58,2.00542,4.17638, 4GluHba, 4GluHa,1.47E+04 59,2.12271,2.43614, 4GluHbb, 4GluHga,1.87E+04 60,2.01334,2.4374, 4GluHba, 4GluHga,1.95E+04 61,2.00672,2.12905, 4GluHba, 4GluHbb,1.32E+05 62,4.43572,3.18998, 5CysHa, 5CysHbb,2.45E+04 63,4.43829,2.76774, 5CysHa, 5CysHba,1.69E+04 64,3.1952,2.77064, 5CysHbb, 5CysHba,8.39E+04 65,4.43614,8.49167, 5CysHa, 5CysH,1.68E+04 66,3.20625,8.49125, 5CysHbb, 5CysH,1.81E+04 67,2.76511,8.49329, 5CysHba, 5CysH,1.71E+04 68,3.19895,4.43054, 5CysHbb, 5CysHa,1.34E+04 69,2.77468,4.42803, 5CysHba, 5CysHa,6968.28274 70,2.76715,3.19352, 5CysHba, 5CysHbb,6.98E+04 71,8.1365,3.18638, 6CysH, 6CysHbb,2.41E+04 72,8.13608,2.85275, 6CysH, 6CysHba,2.68E+04 73,4.30719,3.17668, 6CysHa, 6CysHbb,2.47E+04 74,4.30385,2.85394, 6CysHa, 6CysHba,1.75E+04 75,3.17695,2.8512, 6CysHbb, 6CysHba,8.77E+04 76,4.30731,8.13346, 6CysHa, 6CysH,1.12E+04 77,3.19283,8.1341, 6CysHbb, 6CysH,1.38E+04 78,2.85392,8.13285, 6CysHba, 6CysH,1.66E+04 79,2.8602,4.30816, 6CysHba, 6CysHa,1.16E+04 80,3.18656,4.31067, 6CysHbb, 6CysHa,1.66E+04 81,7.84146,3.96429, 7SerH, 7SerHbb,1.61E+04 82,7.84096,3.91579, 7SerH, 7SerHba,1.18E+04 83,4.45888,3.96324, 7SerHa, 7SerHbb,3.35E+04 84,4.45958,3.91514, 7SerHa, 7SerHba,3.28E+04 85,3.96083,3.91751, 7SerHbb, 7SerHba,1.09E+05 86,4.4588,7.83425, 7SerHa, 7SerH,2.23E+04 87,3.96806,7.83392, 7SerHbb, 7SerH,1.22E+04 88,3.92125,7.83126, 7SerHba, 7SerH,1.39E+04 89,3.96692,4.46563, 7SerHbb, 7SerHa,3623.43265 90,3.92161,4.45816, 7SerHba, 7SerHa,4895.25443 91,3.91302,3.96446, 7SerHba, 7SerHbb,1.08E+05 92,7.86297,3.14852, 8AsnH, 8AsnHbb,2.37E+04 93,7.86454,2.80582, 8AsnH, 8AsnHba,2.59E+04 94,5.26975,3.14163, 8AsnHa, 8AsnHbb,8202.87812 95,5.2657,7.84978, 8AsnHa, 8AsnH,3660.586 96,3.15263,7.85438, 8AsnHbb, 8AsnH,2.09E+04 97,2.80575,7.85732, 8AsnHba, 8AsnH,2.25E+04 98,3.15085,5.25959, 8AsnHbb, 8AsnHa,1.79E+04 99,2.80528,5.26433, 8AsnHba, 8AsnHa,1.88E+04 100,3.14643,3.14317, (12Arg/8Asn)(Hdb/Hbb), (8Asn/12Arg)(Hbb/Hdb),1.26E+06 101,2.80654,3.14393, 8AsnHba, 8AsnHbb,7.88E+04 102,7.81289,1.36181, 10AlaH, 10AlaHb*,3.86E+04 103,4.19539,1.36141, 10AlaHa, 10AlaHb*,3.80E+04 104,1.3641,4.19436, 10AlaHb*, 10AlaHa,4.44E+04 105,1.36303,1.36162, 10AlaHb*, 10AlaHb*,1.10E+06 106,8.42443,1.86963, 12ArgH, 12ArgHbb,1.90E+04 107,8.42397,1.67313, 12ArgH, 12ArgHba,1.54E+04 108,8.42462,1.52188, 12ArgH, 12ArgHgb,8040.86831 109,8.42327,1.39028, 12ArgH, 12ArgHga,8168.27725 110,7.25671,3.86394, 12ArgHe, 12ArgHa,2006.55413 111,7.24827,3.14274, 12ArgHe, 12ArgHdb,2.59E+04 112,8.42274,3.14231, 12ArgH, 12ArgHdb,5247.84477 113,7.24856,1.85651, 12ArgHe, 12ArgHbb,6135.09711 114,7.24931,1.6718, 12ArgHe, 12ArgHba,4716.02921 115,7.24971,1.51982, 12ArgHe, 12ArgHgb,6192.02884 116,7.247,1.38778, 12ArgHe, 12ArgHga,6181.25423 117,3.8599,3.14404, 12ArgHa, 12ArgHdb,4707.16239 118,3.86095,1.87029, 12ArgHa, 12ArgHbb,1.85E+04 119,3.86096,1.67124, 12ArgHa, 12ArgHba,1.62E+04 120,3.86096,1.52035, 12ArgHa, 12ArgHgb,1.13E+04 121,3.85987,1.3967, 12ArgHa, 12ArgHga,9501.10469 122,3.14668,1.87185, 12ArgHdb, 12ArgHbb,1.14E+04 123,3.15,1.67374, 12ArgHdb, 12ArgHba,1.31E+04 124,3.14543,1.52964, 12ArgHdb, 12ArgHgb,2.47E+04 125,3.14489,1.39524, 12ArgHdb, 12ArgHga,1.97E+04 126,1.87153,1.67381, 12ArgHbb, 12ArgHba,4.59E+04 127,1.87385,1.52303, 12ArgHbb, 12ArgHgb,1.23E+04 128,1.8734,1.39339, 12ArgHbb, 12ArgHga,8659.87512 129,1.86141,1.38958, 12ArgHbb, 12ArgHga,8761.03223 130,1.67731,1.52379, 12ArgHba, 12ArgHgb,1.56E+04 131,1.67129,1.40006, 12ArgHba, 12ArgHga,1.28E+04 132,1.52263,1.39555, 12ArgHgb, 12ArgHga,5.11E+04 133,3.85989,8.41826, 12ArgHa, 12ArgH,1.34E+04 134,3.14728,8.41936, 12ArgHdb, 12ArgH,5328.90979 135,1.87468,8.41845, 12ArgHbb, 12ArgH,9695.54087 136,1.72732,8.41637, 2ArgHbb, 12ArgH,1132.26764 137,1.67429,8.418, 12ArgHba, 12ArgH,9382.96041 138,1.51843,8.41585, 12ArgHgb, 12ArgH,4027.99715 139,1.40357,8.41584, 12ArgHga, 12ArgH,4033.03612 140,3.14606,3.85947, 12ArgHdb, 12ArgHa,5843.02736 141,1.87537,3.85796, 12ArgHbb, 12ArgHa,1.14E+04 142,1.6799,3.8576, 12ArgHba, 12ArgHa,1.05E+04 143,1.56601,3.89219, (12Arg/2Arg)(Hgb/Hba), (9Pro/7Ser)(Hda/Hba),1262.59404 144,1.52933,3.85315, 12ArgHgb, 12ArgHa,7092.72432 145,1.39494,3.85564, 12ArgHga, 12ArgHa,6236.16372 146,1.87279,3.1431, 12ArgHbb, 12ArgHdb,1.18E+04 147,1.74883,3.14344, 2ArgHbb, 8AsnHbb,1.07E+04 148,1.67883,3.14366, 12ArgHba, 12ArgHdb,1.27E+04 149,1.52835,3.14275, 12ArgHgb, 12ArgHdb,1.90E+04 150,1.39787,3.14252, 12ArgHga, 12ArgHdb,1.74E+04 151,1.67612,1.87014, 12ArgHba, 12ArgHbb,5.01E+04 152,1.52955,1.87058, 12ArgHgb, 12ArgHbb,1.20E+04 153,1.38736,1.86879, 12ArgHga, 12ArgHbb,8044.0347 154,1.52527,1.66953, 12ArgHgb, 12ArgHba,1.45E+04 155,1.39683,1.66819, 12ArgHga, 12ArgHba,1.20E+04 156,1.39929,1.51964, 12ArgHga, 12ArgHgb,4.73E+04 157,7.78613,2.85254, 14AsnH, 14AsnHbb,9910.04761 158,7.78725,2.7112, 14AsnH, 14AsnHba,1.69E+04 159,4.54079,2.86794, 14AsnHa, 14AsnHbb,4.31E+04 160,4.53905,2.7089, 14AsnHa, 14AsnHba,1.55E+04 161,4.53982,7.7814, 14AsnHa, 14AsnH,1.81E+04 162,2.86177,7.78154, 14AsnHbb, 14AsnH,7987.77985 163,2.71088,7.78218, 14AsnHba, 14AsnH,1.12E+04 164,2.87515,4.53846, 14AsnHbb, 14AsnHa,2.28E+04 165,2.72743,4.53989, 14AsnHba, 14AsnHa,1.04E+04 166,2.72322,2.8579, 14AsnHba, 14AsnHbb,5.96E+04 167,7.65064,2.85757, 15AsnH, 15AsnHbb,4578.47156 168,7.65224,2.65287, 15AsnH, 15AsnHba,2.49E+04 169,2.658,7.652, 15AsnHba, 15AsnH,2.39E+04 170,2.68979,7.62244, 14AsnHba, 14AsnHd2b,5678.22459 171,2.65861,5.03863, 15AsnHba, 15AsnHa,2.79E+04 172,7.92174,4.00294, 11CysH, 11CysHbb,1.93E+04 173,7.92294,3.31244, 11CysH, 11CysHba,2.40E+04 174,4.27736,4.00538, 11CysHa, 11CysHbb,9859.47425 175,4.28143,3.31293, 11CysHa, 11CysHba,2.07E+04 176,4.00295,3.31167, 11CysHbb, 11CysHba,3.98E+04 177,4.27757,7.92399, 11CysHa, 11CysH,1.65E+04 178,4.00403,7.92172, 11CysHbb, 11CysH,9331.58783 179,3.305,7.92228, 11CysHba, 11CysH,1.30E+04 180,3.3047,4.27688, 11CysHba, 11CysHa,1.38E+04 181,3.30529,4.00229, 11CysHba, 11CysHbb,4.17E+04 182,7.91874,3.04311, 13TyrH, 13TyrHba,4.95E+04 183,4.28078,3.32162, 11CysHa, 11CysHba,1.97E+04 184,4.2521,3.04386, 13TyrHa, 13TyrHba,3.13E+04 185,4.2513,7.91976, 13TyrHa, 13TyrH,1.40E+04 186,3.04407,7.91988, 13TyrHba, 13TyrH,4.20E+04 187,3.04384,4.24546, 13TyrHba, 13TyrHa,3.42E+04 188,8.68922,3.29158, 17HisH, 17HisHbb,7831.70813 189,8.69055,3.21856, 17HisH, 17HisHba,1.44E+04 190,4.63187,3.28952, 17HisHa, 17HisHbb,1.00E+04 191,4.63328,3.22095, 17HisHa, 17HisHba,8281.40528 192,3.29402,3.21929, 17HisHbb, 17HisHba,9.19E+04 193,4.63423,8.69082, 17HisHa, 17HisH,1.20E+04 194,3.29511,8.69026, 17HisHbb, 17HisH,7251.44207 195,3.21812,8.68982, 17HisHba, 17HisH,9739.31151 196,3.29469,4.63132, 17HisHbb, 17HisHa,1.43E+04 197,3.2198,4.62969, 17HisHba, 17HisHa,9814.89948 198,3.22566,3.2855, 17HisHba, 17HisHbb,9.46E+04 199,7.67909,2.13605, 18ValH, 18ValHb,1.33E+04 200,7.67961,0.91552, 18ValH, 18ValHgb*,2.09E+04 201,4.18079,2.13608, 18ValHa, 18ValHb,3.45E+04 202,4.18549,0.90372, 18ValHa, 18ValHgb*,3.15E+04 203,2.13596,0.90563, 18ValHb, 18ValHgb*,4.07E+04 204,0.92286,0.91723, 18ValHgb*, 18ValHgb*,1.30E+06 205,4.18485,7.67611, 18ValHa, 18ValH,1.04E+04 206,2.14034,7.68179, 18ValHb, 18ValH,1.26E+04 207,0.92397,7.67718, 18ValHgb*, 18ValH,1.73E+04 208,0.88705,7.67178, 18ValHga*, 18ValH,6500.81314 209,7.67443,0.88342, 18ValH, 18ValHga*,1.87E+04 210,4.18511,0.88342, 18ValHa, 18ValHga*,3.15E+04 211,2.13627,0.88342, 18ValHb, 18ValHga*,4.24E+04 212,0.88339,0.88446, 18ValHga*, 18ValHga*,2.60E+06 213,2.12099,4.17504, 18ValHb, 18ValHa,2.52E+04 214,0.9232,4.17681, 18ValHgb*, 18ValHa,1.78E+04 215,0.88434,4.17701, 18ValHga*, 18ValHa,2.18E+04 216,0.9248,2.13539, 18ValHgb*, 18ValHb,3.40E+04 217,0.88648,2.13567, 18ValHga*, 18ValHb,3.36E+04 218,7.93996,3.21338, 19CysH, 19CysHbb,6164.47437 219,7.93802,2.70225, 19CysH, 19CysHba,1.23E+04 220,4.72646,3.21798, 19CysHa, 19CysHbb,2609.77105 221,4.72687,2.707, 19CysHa, 19CysHba,474.05824 222,3.20662,2.70398, 19CysHbb, 19CysHba,6.96E+04 223,4.45963,2.14698, 16HypHa, 16HypHbb,3.91E+04 224,4.45998,1.84318, 16HypHa, 16HypHba,1.72E+04 225,4.27962,3.71836, 16HypHg, 16HypHd2a,2.19E+04 226,4.27928,3.47438, 16HypHg, 16HypHd1,1.27E+04 227,4.28076,2.14998, 16HypHg, 16HypHbb,1.06E+04 228,4.27993,1.83304, 16HypHg, 16HypHba,1.98E+04 229,3.71823,3.47386, 16HypHd2a, 16HypHd1,8.75E+04 230,3.71763,2.15547, 16HypHd2a, 16HypHbb,3541.10861 231,3.72239,1.83183, 16HypHd2a, 16HypHba,5994.69643 232,3.48839,2.15114, 16HypHd1, 16HypHbb,3041.98955 233,3.47279,2.14687, 16HypHd1, 16HypHbb,3264.94629 234,3.48649,1.83055, 16HypHd1, 16HypHba,2766.45576 235,3.47282,1.8331, 16HypHd1, 12ArgHbb,3549.35923 236,2.14975,1.83304, 16HypHbb, 16HypHba,7.01E+04 237,4.07669,3.90999, 9ProHa, 9ProHda,6740.32814 238,4.07685,2.1343, 9ProHa, 9ProHga,3109.2905 239,4.07743,1.998, 9ProHa, 9ProHba,2.01E+04 240,4.0787,1.87161, 9ProHa, 12ArgHbb,4887.32504 241,4.02754,3.90443, 9ProHdb, 9ProHda,7.60E+04 242,4.02707,2.13616, 9ProHdb, 9ProHga,1.06E+04 243,4.02616,1.99998, 9ProHdb, 9ProHba,1.76E+04 244,3.9079,2.1343, 9ProHda, 9ProHga,1.44E+04 245,3.90722,1.99984, 9ProHda, 9ProHba,1.57E+04 246,2.13171,1.99785, 9ProHga, 9ProHba,1.35E+05 247,8.85246,4.54396, 4GluH, 3AspHa,4.36E+04 248,8.49906,4.17481, 5CysH, 4GluHa,1.45E+04 249,8.13615,4.43209, 6CysH, 5CysHa,4467.20145 250,7.65122,4.54143, 15AsnH, 14AsnHa,1.10E+04 251,7.67972,4.62969, 18ValH, 17HisHa,1.13E+04 252,7.91814,1.67199, 11CysH, 12ArgHba,1.18E+04 253,7.81288,1.99679, 10AlaH, 9ProHba,1.42E+04 254,3.81804,1.92112, 1IleHa, 1IleHb,1.16E+04 255,3.81538,1.17435, 1IleHa, 1IleHg1a,1934.75663 256,3.82095,1.4552, 1IleHa, 1IleHg1b,1704.51112 257,3.81934,0.9423, 1IleHa, 1IleHg2*,8052.27596 258,3.82088,0.87259, 1IleHa, 1IleHd1*,1315.20793 259,1.93115,1.4375, 1IleHb, 1IleHg1b,5172.13039 260,1.91863,1.44226, 1IleHb, 1IleHg1b,5657.35342 261,1.92412,1.17622, 1IleHb, 1IleHg1a,4074.12754 262,1.90774,1.16943, 1IleHb, 1IleHg1a,3744.58608 263,1.93435,0.9585, 1IleHb, 1IleHg2*,7029.40249 264,1.91623,0.94181, 1IleHb, 1IleHg2*,8292.15433 265,1.92449,0.87484, 1IleHb, 1IleHd1*,2851.58586 266,1.46413,1.19067, 1IleHg1b, 1IleHg1a,1.03E+04 267,1.44499,1.17359, 1IleHg1b, 1IleHg1a,2.39E+04 268,1.444,0.93588, 1IleHg1b, 1IleHg2*,3703.91336 269,1.43295,0.8784, 1IleHg1b, 1IleHd1*,1.17E+04 270,8.69189,1.83081, 17HisH, 16HypHba,4309.33802 271,8.68871,2.14725, 17HisH, 16HypHbb,4679.87691 272,8.49888,2.11928, 5CysH, 4GluHbb,6616.8869 273,8.49976,2.00153, 5CysH, 4GluHba,5217.22498 274,7.93471,2.13346, 19CysH, 18ValHb,6038.40603 275,7.81356,2.13473, 10AlaH, 9ProHga,6101.89256 276,7.91717,1.52318, (13Tyr/11Cys)H, 12ArgHgb,3676.73003 277,8.85105,2.84184, 4GluH, 3AspHbb,4785.78318 278,8.85219,2.78533, 4GluH, 3AspHba,8667.25755 279,7.81451,2.35829, 10AlaH, 9ProHbb,3444.83065 280,7.92191,1.36247, 11CysH, 10AlaHb*,1.81E+04 281,8.71311,1.74492, 3AspH, 2ArgHbb,9783.04848 282,8.13654,2.76445, 6CysH, 5CysHba,1.56E+04 283,7.74655,2.65301, 14AsnH, 15AsnHba,2.88E+04 284,7.93617,0.90914, 19CysH, 18ValHgb*,6558.98308 285,7.78775,3.04281, 14AsnH, 13TyrHba,1.40E+04 286,8.42348,3.3105, 12ArgH, 11CysHba,6254.62277 287,8.74307,3.82033, 2ArgH, 1IleHa,3.67E+04 288,8.69132,3.72226, 17HisH, 16HypHd2a,4128.80813 289,8.42371,4.00035, 12ArgH, 11CysHbb,1.02E+04 290,8.42341,4.27932, 12ArgH, 11CysHa,1.10E+04 291,8.68741,4.26675, 17HisH, 16HypHg,7377.52477 292,8.6906,4.45554, 17HisH, 16HypHa,2.25E+04 293,7.9375,4.17826, 19CysH, 18ValHa,1.89E+04 294,7.84178,4.31083, 7SerH, 6CysHa,6352.02845 295,7.78661,4.24794, 14AsnH, 13TyrHa,1.15E+04 296,8.13459,4.1738, 6CysH, 4GluHa,2818.30698 297,7.65264,3.47523, 15AsnH, 16HypHd1,5777.036 298,4.07825,1.67306, 9ProHa, 12ArgHba,7572.91432 299,4.0798,1.52239, 9ProHa, 12ArgHgb,1970.20939 300,4.0769,1.40298, 9ProHa, 12ArgHga,2991.82508 301,3.8609,2.65277, 12ArgHa, 15AsnHba,5707.17543 302,3.7201,2.65341, 16HypHd2a, 15AsnHba,8370.99565 303,3.4767,2.65592, 16HypHd1, 15AsnHba,5462.37288 304,2.66152,2.13564, 15AsnHba, 18ValHb,9009.68573 305,3.47941,3.71521, 16HypHd1, 16HypHd2a,7.48E+04 306,2.1521,3.717, 16HypHbb, 16HypHd2a,4397.05544 307,1.83688,3.71728, 16HypHba, 16HypHd2a,5763.62595 308,8.85184,8.49093, 4GluH, 5CysH,1.34E+04 309,8.49936,8.85188, 5CysH, 4GluH,1.66E+04 310,8.4992,8.13445, 5CysH, 6CysH,1.49E+04 311,8.13571,8.49211, 6CysH, 5CysH,1.53E+04 312,7.67979,8.68855, 18ValH, 17HisH,1.17E+04 313,7.68073,7.93905, 18ValH, 19CysH,1.37E+04 314,7.8413,8.13429, 7SerH, 6CysH,1.53E+04 315,7.85833,8.13573, 8AsnH, 6CysH,1.17E+04 316,7.65246,7.78193, 15AsnH, 14AsnH,1.83E+04 317,7.7862,7.65117, 14AsnH, 15AsnH,2.01E+04 318,7.93973,7.67526, 19CysH, 18ValH,1.28E+04 319,8.13621,7.83258, 6CysH, 7SerH,1.67E+04 320,7.81294,8.41816, 10AlaH, 12ArgH,4478.28075 321,7.81307,7.92278, 10AlaH, 11CysH,3.04E+04 322,7.85122,8.41539, 8AsnH, 12ArgH,4208.65779 323,8.71359,8.85074, 3AspH, 4GluH,6888.62318 324,8.85833,8.71899, 4GluH, 3AspH,6240.26553 325,8.69141,7.6784, 17HisH, 18ValH,1.19E+04 326,4.00249,3.1478, 11CysHbb, 12ArgHdb,6290.27423 327,4.19656,3.04313, 10AlaHa, 13TyrHba,9828.89786 328,4.07748,3.14392, 9ProHa, 12ArgHdb,3563.55919 329,2.13441,2.65244, 18ValHb, 15AsnHba,6485.40142 330,3.71874,5.03777, 16HypHd2a, 15AsnHa,1.59E+04 331,3.4756,5.03756, 16HypHd1, 15AsnHa,1.32E+04 332,4.00451,4.26764, 11CysHbb, 11CysHa,5352.65534 333,7.21718,3.1417, 2ArgHe, 2ArgHda,9847.68019 334,7.21802,1.75269, 2ArgHe, 2ArgHbb,3663.55395 335,7.21805,1.58733, 2ArgHe, 2ArgHba,3532.27684 336,3.14451,4.07905, 12ArgHdb, 9ProHa,6125.81839 337,2.36281,4.07724, 9ProHbb, 9ProHa,2.62E+04 338,2.1387,4.07578, 9ProHga, 9ProHa,5408.38673 339,2.00346,4.07632, 9ProHba, 9ProHa,2.13E+04 340,2.36474,3.90072, 9ProHbb, 9ProHda,4095.16908 341,2.13516,3.89999, 9ProHga, 9ProHda,1.47E+04 342,2.00403,3.90306, 9ProHba, 9ProHda,1.75E+04 343,1.84155,2.14641, 16HypHba, 16HypHbb,6.59E+04 344,3.1462,7.24168, 12ArgHdb, 12ArgHe,2.66E+04 345,1.42404,7.25971, 12ArgHga, 12ArgHe,1770.41827 346,1.86403,7.24412, 12ArgHbb, 12ArgHe,3927.21484 347,1.67978,7.24355, 12ArgHba, 12ArgHe,2976.18872 348,1.52445,7.24403, 12ArgHgb, 12ArgHe,4452.17147 349,1.39555,7.24317, 12ArgHga, 12ArgHe,5414.69443 350,1.92027,8.74396, 1IleHb, 2ArgH,6148.14397 351,7.92047,8.41836, 11CysH, 12ArgH,3.90E+04 352,8.42402,7.92164, 12ArgH, 11CysH,3.49E+04 353,4.54243,8.84895, 3AspHa, 4GluH,4.93E+04 354,4.45973,8.68896, 16HypHa, 17HisH,2.94E+04 355,4.17963,8.49068, 4GluHa, 5CysH,1.32E+04 356,4.28343,8.41869, 11CysHa, 12ArgH,1.09E+04 357,4.00682,8.419, 11CysHbb, 12ArgH,6606.77584 358,4.07748,8.42107, 9ProHa, 12ArgH,3480.26042 359,2.84469,8.84853, 3AspHbb, 4GluH,4881.47998 360,2.78918,8.85012, 3AspHba, 4GluH,5877.74551 361,4.53887,7.64633, 14AsnHa, 15AsnH,1.66E+04 362,4.63343,7.67503, 17HisHa, 18ValH,1.35E+04 363,4.30769,7.83594, 6CysHa, 7SerH,8017.26255 364,4.43804,8.13496, 5CysHa, 6CysH,7986.27818 365,4.19604,7.80721, 10AlaHa, 10AlaH,1.51E+04 366,1.36281,7.80749, 10AlaHb*, 10AlaH,2.94E+04 367,4.25244,7.78449, 13TyrHa, 14AsnH,1.33E+04 368,4.2842,7.74197, 11CysHa, 15AsnHd2b,6470.34902 369,4.07856,7.80625, 9ProHa, 10AlaH,4145.16663 370,3.86071,7.92129, 12ArgHa, 11CysH,7133.33472 371,4.17692,8.13324, 4GluHa, 6CysH,3256.05193 372,3.04488,7.7837, 13TyrHba, 14AsnH,1.38E+04 373,4.25192,7.0821, 13TyrHa, 13TyrHd*,1.57E+04 374,1.87249,4.08048, 12ArgHbb, 9ProHa,5164.79735 375,1.67456,4.07668, 12ArgHba, 9ProHa,6636.02386 376,2.65961,3.71864, 15AsnHba, 16HypHd2a,8615.83551 377,2.65906,3.85388, 15AsnHba, 12ArgHa,5260.78078 378,2.65793,3.47813, 15AsnHba, 16HypHd1,6054.74916 379,7.6188,6.9643, 14AsnHd2b, 14AsnHd2a,1.35E+05 380,7.74644,7.24629, 15AsnHd2b, 15AsnHd2a,1.11E+05 381,7.86868,7.17213, 8AsnHd2b, 8AsnHd2a,1.27E+05 382,7.08463,7.08123, 13TyrHd*, 13TyrHd*,6.80E+05 383,7.08334,6.77404, 13TyrHd*, 13TyrHe*,7.51E+04 384,6.77243,6.77312, 13TyrHe*, 13TyrHe*,7.51E+05 385,7.25466,7.73969, 15AsnHd2a, 15AsnHd2b,1.06E+05 386,7.17074,7.86732, 8AsnHd2a, 8AsnHd2b,1.32E+05 387,6.97271,7.61869, 14AsnHd2a, 14AsnHd2b,1.48E+05 388,6.77519,7.08017, 13TyrHe*, 13TyrHd*,9.23E+04 389,8.49807,4.54336, 5CysH, 3AspHa,6238.44381 390,7.0851,4.24669, 13TyrHd*, 13TyrHa,2.10E+04 391,1.6801,7.9201, 12ArgHba, 11CysH,6694.8672 392,2.14971,4.45609, 16HypHbb, 16HypHa,2.56E+04 393,1.84578,4.45603, 16HypHba, 16HypHa,1.37E+04 394,2.15086,4.27213, 16HypHbb, 16HypHg,9574.5407 395,1.8379,4.27443, 16HypHba, 16HypHg,1.52E+04 396,3.71868,4.27019, 16HypHd2a, 16HypHg,1.53E+04 397,3.48065,4.26855, 16HypHd1, 16HypHg,7738.83199 398,4.07796,2.3598, 9ProHa, 9ProHbb,2.77E+04 399,1.75007,4.29765, 2ArgHbb, 2ArgHa,1.45E+04 400,1.59806,4.30485, 2ArgHba, 2ArgHa,5244.28459 401,1.54961,4.30494, 2ArgHba, 2ArgHa,6956.99616 402,1.53734,4.30676, 2ArgHba, 2ArgHa,7171.6752 403,7.08499,3.0426, 13TyrHd*, 13TyrHba,5.88E+04 404,6.77576,3.04082, 13TyrHe*, 13TyrHba,6728.90443 405,7.25415,2.65262, 12ArgHe, 12ArgHda,1.20E+04 406,7.94036,1.89171, 13TyrH, 12ArgHbb,1219.87616 407,7.9201,1.86949, 13TyrH, 12ArgHbb,9054.7448 408,2.138,7.93003, 18ValHb, 19CysH,5790.24665 409,2.00414,7.80733, 9ProHba, 10AlaH,1.07E+04 410,1.8786,7.92299, 12ArgHbb, 11CysH,4853.17529 411,2.65855,0.91539, 15AsnHba, 18ValHgb*,2.02E+04 412,1.9251,3.82076, 1IleHb, 1IleHa,1.07E+04 413,1.7473,3.8156, 2ArgHbb, 1IleHa,2290.54895 414,1.16487,3.81642, 1IleHg1a, 1IleHa,1684.86011 415,0.95279,3.82142, 1IleHg2*, 1IleHa,8458.97889 416,0.87922,3.82347, 1IleHd1*, 1IleHa,5257.62869 417,1.17915,1.4396, 1IleHg1a, 1IleHg1b,2.01E+04 418,2.13016,4.03072, 9ProHga, 9ProHdb,1.18E+04 419,2.00299,4.02948, 9ProHba, 9ProHdb,2.40E+04 420,2.13641,2.3632, 9ProHga, 9ProHbb,2.57E+04 421,2.00436,2.35814, 9ProHba, 9ProHbb,7.88E+04 422,2.36221,2.13333, 9ProHbb, 9ProHga,2.24E+04 423,2.3616,1.99791, 9ProHbb, 9ProHba,7.93E+04 424,4.03146,5.26533, 9ProHdb, 8AsnHa,5.34E+04 425,3.91046,5.26286, 9ProHda, 8AsnHa,4.99E+04 426,0.92349,2.65269, 18ValHgb*, 15AsnHba,1.59E+04 427,0.88302,2.6543, 18ValHga*, 15AsnHba,7404.36841 428,5.26761,3.90247, 8AsnHa, 7SerHba,1.66E+04 429,3.0428,7.0818, 13TyrHba, 13TyrHd*,4.14E+04 430,2.65933,7.24628, 15AsnHba, 15AsnHd2a,1.09E+04 431,1.36506,7.92099, 10AlaHb*, 11CysH,1.33E+04 432,2.35787,7.80863, 9ProHbb, 10AlaH,2902.89696 433,7.08472,7.92082, 13TyrHd*, 13TyrH,8414.61977 434,4.0166,2.80618, (11Cys/9Pro)(Hbb/Hdb), 8AsnHba,7192.80818 435,4.43681,3.31317, 5CysHa, 11CysHba,5262.08585 436,4.43016,4.00064, 5CysHa, 11CysHbb,1.05E+04 437,2.80594,4.01299, (5Cys/8Asn)Hba, 11CysHbb,7103.57632 438,7.92253,7.80487, 11CysH, 10AlaH,3.54E+04 439,7.91839,7.0813, 13TyrH, 13TyrHd*,5207.91779 440,4.0778,7.92343, 9ProHa, 11CysH,2244.57754 441,2.13535,7.81008, 9ProHga, 10AlaH,2961.85121 442,7.91702,3.85804, 13TyrH, 12ArgHa,8363.62464 443,7.91909,3.1455, 11CysH, 8AsnHbb,1.18E+04 444,7.1699,2.80595, 8AsnHd2a, 8AsnHba,6216.46021 445,7.61916,2.71171, 14AsnHd2b, 14AsnHba,9439.94249 446,7.61949,2.85887, 14AsnHd2b, 14AsnHbb,6493.77393 447,6.9728,2.70765, 14AsnHd2a, 14AsnHba,4963.68782 448,8.42401,7.80563, 12ArgH, 10AlaH,3744.85281 449,8.49699,7.8337, 5CysH, 7SerH,1846.04842 450,7.14389,7.73598, 8AsnHd2a, 15AsnHd2b,1.04E+04 451,2.76473,8.13429, 5CysHba, 6CysH,8392.84065 452,2.65819,7.73953, 15AsnHba, 15AsnHd2b,2.76E+04 453,2.71298,7.62078, 14AsnHba, 14AsnHd2b,9909.14551 454,2.86373,7.61774, 14AsnHbb, 14AsnHd2b,6124.50213 455,7.0867,4.54236, 13TyrHd*, 14AsnHa,4225.05016 456,7.74648,0.91149, 15AsnHd2b, 18ValHgb*,3092.25057 457,7.91806,3.05053, 13TyrH, 13TyrHbb,4.95E+04 458,4.28124,1.35883, 11CysHa, 10AlaHb*,5111.87686 459,3.22684,4.72453, 19CysHbb, 19CysHa,1.31E+04 460,2.71201,4.72587, 19CysHba, 19CysHa,8547.30807 461,3.15095,4.00411, 8AsnHbb, 11CysHbb,1.18E+04 462,3.0448,4.20046, 13TyrHba, 10AlaHa,1.33E+04 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . . 7.511 ppm . . . 3.252 . . 30226 2 2 . . C 13 C . . 79.896 ppm . . . 43.034 . . 30226 2 stop_ save_