######################### # 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 30654 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H #INAME 2 H #CYANAFORMAT HH 1 8.970 3.437 1 T 2.138e+05 0.00e+00 a 0 H.12 HB2.12 2 8.970 2.996 1 T 1.231e+06 0.00e+00 a 0 H.12 HB3.12 3 8.570 5.461 1 T 8.866e+05 0.00e+00 a 0 H.11 HA.11 4 8.564 3.045 1 T 5.369e+05 0.00e+00 a 0 H.11 HB3.11 5 7.301 4.046 1 T 9.125e+05 0.00e+00 a 0 H.10 HA.10 6 8.970 5.458 1 T 2.712e+06 0.00e+00 a 0 H.12 HA.11 7 4.120 4.967 1 T 1.861e+06 0.00e+00 a 0 HD3.13 HA.12 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD3.13 HA.13 8 4.118 4.443 1 T 2.049e+05 0.00e+00 a 0 HD2.13 HA.13 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD3.13 HB3.13 9 4.117 2.060 1 T 2.286e+05 0.00e+00 a 0 HD2.13 HB3.13 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD2.13 HG3.13 10 4.135 2.157 1 T 3.576e+05 0.00e+00 a 0 HD3.13 HG3.13 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD2.13 HG2.13 11 4.111 2.257 1 T 7.333e+05 0.00e+00 a 0 HD3.13 HG2.13 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD2.13 HB2.12 12 4.108 3.439 1 T 9.108e+05 0.00e+00 a 0 HD3.13 HB2.12 13 7.883 3.210 1 T 2.501e+05 0.00e+00 a 0 H.14 HB2.14 14 7.880 2.830 1 T 8.053e+05 0.00e+00 a 0 H.14 HB3.14 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD3.13 15 7.880 4.108 1 T 2.665e+05 0.00e+00 a 0 H.14 HD2.13 16 8.513 3.767 1 T 1.216e+06 0.00e+00 a 0 H.1 HA3.1 17 7.888 2.050 1 T 1.210e+06 0.00e+00 a 0 H.2 HB2.2 18 7.890 1.928 1 T 4.148e+05 0.00e+00 a 0 H.2 HB3.2 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG3.2 19 7.889 1.680 1 T 4.570e+05 0.00e+00 a 0 H.2 HG2.2 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD3.2 20 7.606 3.223 1 T 5.157e+05 0.00e+00 a 0 HE.2 HD2.2 21 8.753 4.441 1 T 2.787e+06 0.00e+00 a 0 H.3 HA.2 22 8.760 5.803 1 T 4.062e+05 0.00e+00 a 0 H.3 HA.3 23 8.753 2.696 1 T 7.096e+05 0.00e+00 a 0 H.3 HB2.3 24 8.819 1.371 1 T 7.903e+05 0.00e+00 a 0 H.4 QG2.4 25 8.530 2.086 1 T 1.790e+05 0.00e+00 a 0 H.5 HB2.5 26 8.530 1.688 1 T 8.923e+05 0.00e+00 a 0 H.5 HB3.5 27 7.230 4.377 1 T 6.566e+05 0.00e+00 a 0 H.6 HA.6 28 7.230 3.778 1 T 2.583e+05 0.00e+00 a 0 H.6 HB3.6 29 8.232 1.812 1 T 9.260e+05 0.00e+00 a 0 H.7 HB.7 30 8.231 1.468 1 T 2.136e+05 0.00e+00 a 0 H.7 HG12.7 31 5.095 4.314 1 T 3.500e+05 0.00e+00 a 0 HA.8 HA.7 32 3.604 1.846 1 T 8.409e+05 0.00e+00 a 0 HD2.8 HG3.8 33 3.536 1.849 1 T 8.668e+05 0.00e+00 a 0 HD3.8 HG3.8 34 4.312 5.095 1 T 7.867e+05 0.00e+00 a 0 HA.7 HA.8 35 3.773 5.095 1 T 1.933e+06 0.00e+00 a 0 HD2.9 HA.8 36 3.721 5.095 1 T 1.620e+06 0.00e+00 a 0 HD3.9 HA.8 37 4.040 2.222 1 T 9.582e+05 0.00e+00 a 0 HA.9 HB2.9 38 4.038 1.364 1 T 4.044e+05 0.00e+00 a 0 HA.9 HB3.9 39 4.045 3.772 1 T -1.284e+06 0.00e+00 a 0 HA.9 HD2.9 40 4.044 3.717 1 T -6.189e+05 0.00e+00 a 0 HA.9 HD3.9 41 7.298 1.551 1 T 1.914e+05 0.00e+00 a 0 H.10 HB.10 42 4.040 0.958 1 T 2.132e+05 0.00e+00 a 0 HA.10 HG13.10 43 7.246 3.438 1 T 4.675e+05 0.00e+00 a 0 QD.12 HB2.12 44 7.244 2.995 1 T 8.276e+05 0.00e+00 a 0 QD.12 HB3.12 45 7.480 3.153 1 T 3.060e+05 0.00e+00 a 0 - HB2.11 46 7.481 3.044 1 T 1.188e+06 0.00e+00 a 0 - HB3.11 47 7.480 4.043 1 T 2.138e+05 0.00e+00 a 0 - - 48 7.481 2.139 1 T 1.130e+05 0.00e+00 a 0 - HG3.9 49 7.479 0.887 1 T 9.495e+04 0.00e+00 a 0 - - 51 8.564 7.482 1 T 1.208e+05 0.00e+00 a 0 H.11 - 53 8.563 0.481 1 T 3.379e+05 0.00e+00 a 0 H.11 QG2.10 54 8.819 5.796 1 T 2.772e+06 0.00e+00 a 0 H.4 HA.3 55 8.970 5.797 1 T 2.397e+05 0.00e+00 a 0 H.12 HA.3 56 8.819 5.458 1 T 2.046e+05 0.00e+00 a 0 H.4 HA.11 57 8.971 4.963 1 T 2.333e+05 0.00e+00 a 0 H.12 HA.12 58 8.970 4.327 1 T 1.470e+05 0.00e+00 a 0 H.12 HG3.3 59 8.818 4.501 1 T 3.998e+05 0.00e+00 a 0 H.4 HA.4 60 8.819 4.559 1 T 2.725e+05 0.00e+00 a 0 H.4 HB.4 61 8.753 4.578 1 T 1.033e+05 0.00e+00 a 0 H.3 HG2.3 62 8.532 4.557 1 T 2.071e+06 0.00e+00 a 0 H.5 HA.5 63 8.532 4.501 1 T 2.332e+06 0.00e+00 a 0 H.5 HA.4 64 8.513 4.473 1 T 1.156e+06 0.00e+00 a 0 H.1 HA2.1 65 8.563 4.042 1 T 2.618e+06 0.00e+00 a 0 H.11 HA.10 66 8.232 3.921 1 T 1.137e+06 0.00e+00 a 0 H.7 HB2.6 67 8.232 3.782 1 T 2.783e+05 0.00e+00 a 0 H.7 HB3.6 68 8.232 4.375 1 T 1.585e+06 0.00e+00 a 0 H.7 HA.6 69 8.225 4.321 1 T 2.864e+05 0.00e+00 a 0 H.7 HA.7 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA2.1 70 7.889 4.451 1 T 9.298e+05 0.00e+00 a 0 H.2 HA.2 71 7.882 4.591 1 T 3.626e+05 0.00e+00 a 0 H.14 HA.14 72 7.231 4.559 1 T 8.281e+05 0.00e+00 a 0 H.6 HA.5 73 7.889 3.770 1 T 1.960e+05 0.00e+00 a 0 H.2 - 74 7.880 3.439 1 T 5.233e+05 0.00e+00 a 0 H.14 HB2.12 75 7.884 2.995 1 T 5.891e+05 0.00e+00 a 0 H.14 HB3.12 76 8.566 3.157 1 T 1.520e+05 0.00e+00 a 0 H.11 HB2.11 77 8.970 3.160 1 T 5.230e+05 0.00e+00 a 0 H.12 HB2.11 78 8.819 2.204 1 T 6.750e+05 0.00e+00 a 0 H.4 HB3.3 79 8.751 2.205 1 T 1.328e+05 0.00e+00 a 0 H.3 HB3.3 80 8.754 1.928 1 T 2.527e+05 0.00e+00 a 0 H.3 HB3.2 81 8.755 1.667 1 T 1.151e+05 0.00e+00 a 0 H.3 HG3.2 82 7.600 2.048 1 T 1.432e+05 0.00e+00 a 0 HE.2 HB2.2 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QD1.7 83 8.228 0.860 1 T 1.400e+05 0.00e+00 a 0 H.7 QG2.7 84 7.233 0.479 1 T 3.041e+05 0.00e+00 a 0 - QG2.10 85 7.232 1.370 1 T 9.326e+05 0.00e+00 a 0 H.6 HB3.9 86 7.247 2.050 1 T 1.725e+05 0.00e+00 a 0 QD.12 - 87 7.246 1.929 1 T 8.935e+04 0.00e+00 a 0 QD.12 HB3.2 88 7.243 2.330 1 T 1.343e+05 0.00e+00 a 0 QD.12 - 89 8.820 2.696 1 T 8.750e+04 0.00e+00 a 0 H.4 HB2.3 90 8.971 7.246 1 T 2.480e+05 0.00e+00 a 0 H.12 QD.12 91 8.531 7.233 1 T 4.213e+05 0.00e+00 a 0 H.5 H.6 92 8.820 7.300 1 T 1.537e+05 0.00e+00 a 0 H.4 H.10 93 8.512 7.886 1 T 1.394e+06 0.00e+00 a 0 H.1 - 94 5.796 5.458 1 T 1.488e+06 0.00e+00 a 0 HA.3 HA.11 95 5.795 4.329 1 T 5.408e+05 0.00e+00 a 0 HA.3 HG3.3 96 5.794 2.699 1 T 4.227e+05 0.00e+00 a 0 HA.3 HB2.3 97 5.796 2.203 1 T 7.533e+05 0.00e+00 a 0 HA.3 HB3.3 98 5.457 4.329 1 T 3.204e+05 0.00e+00 a 0 HA.11 HG3.3 99 5.453 3.161 1 T 1.099e+06 0.00e+00 a 0 HA.11 HB2.11 100 5.487 3.047 1 T 3.478e+05 0.00e+00 a 0 HA.11 HB3.11 101 5.425 3.041 1 T 2.315e+05 0.00e+00 a 0 HA.11 HB3.11 102 5.090 2.057 1 T 8.745e+04 0.00e+00 a 0 HA.8 HB3.8 103 5.081 2.460 1 T 2.713e+05 0.00e+00 a 0 HA.8 HB2.8 104 5.095 3.768 1 T 2.783e+05 0.00e+00 a 0 HA.8 HD2.9 105 4.983 2.992 1 T 1.974e+05 0.00e+00 a 0 HA.12 HB3.12 106 4.584 4.327 1 T 1.323e+06 0.00e+00 a 0 HG2.3 HG3.3 107 8.559 1.552 1 T 1.987e+05 0.00e+00 a 0 H.11 HB.10 108 8.532 1.371 1 T 1.422e+05 0.00e+00 a 0 H.5 - 109 7.247 4.968 1 T 1.994e+05 0.00e+00 a 0 QD.12 HA.12 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD2.13 110 7.246 4.111 1 T 2.795e+05 0.00e+00 a 0 QD.12 HD3.13 111 7.230 4.046 1 T 1.855e+05 0.00e+00 a 0 H.6 - 112 4.383 3.923 1 T 2.911e+05 0.00e+00 a 0 HA.6 HB2.6 113 4.383 3.781 1 T 2.499e+05 0.00e+00 a 0 HA.6 HB3.6 115 3.914 3.779 1 T 2.123e+07 0.00e+00 a 0 HB2.6 HB3.6 116 4.330 3.159 1 T 2.979e+05 0.00e+00 a 0 HG3.3 HB2.11 120 4.343 2.207 1 T 1.068e+05 0.00e+00 a 0 HG3.3 HB3.3 121 4.324 2.201 1 T 1.017e+05 0.00e+00 a 0 HG3.3 HB3.3 122 4.461 2.506 1 T 1.456e+05 0.00e+00 a 0 - - 123 4.311 0.856 1 T 2.773e+05 0.00e+00 a 0 HA.7 - 124 4.309 1.073 1 T 1.165e+05 0.00e+00 a 0 HA.7 HG13.7 125 4.039 0.480 1 T 4.752e+05 0.00e+00 a 0 HA.10 QG2.10 126 4.038 0.745 1 T 1.040e+05 0.00e+00 a 0 HA.10 QD1.10 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG3.9 127 4.043 2.140 1 T 2.553e+05 0.00e+00 a 0 HA.9 HG2.9 128 4.018 1.549 1 T 3.747e+05 0.00e+00 a 0 HA.10 HB.10 129 3.774 2.138 1 T 1.688e+06 0.00e+00 a 0 HD2.9 HG3.9 130 3.721 2.138 1 T 1.279e+06 0.00e+00 a 0 HD3.9 HG3.9 131 3.774 2.198 1 T 3.079e+05 0.00e+00 a 0 HD2.9 HB2.9 132 3.721 2.191 1 T 6.446e+05 0.00e+00 a 0 HD3.9 HB2.9 133 3.535 1.964 1 T 1.330e+06 0.00e+00 a 0 HD3.8 HG2.8 134 3.542 2.058 1 T 9.744e+04 0.00e+00 a 0 HD3.8 HB3.8 135 3.607 1.996 1 T 4.436e+05 0.00e+00 a 0 HD2.8 HG2.8 136 3.770 1.375 1 T 9.339e+04 0.00e+00 a 0 HD2.9 HB3.9 137 3.719 1.371 1 T 1.444e+05 0.00e+00 a 0 HD3.9 HB3.9 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD3.2 HB3.2 138 3.216 1.928 1 T 9.000e+04 0.00e+00 a 0 HD2.2 HB3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD2.2 HG2.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG3.2 139 3.218 1.645 1 T 1.441e+06 0.00e+00 a 0 HD3.2 HG2.2 140 3.224 2.827 1 T 5.749e+06 0.00e+00 a 0 HB2.14 HB3.14 141 3.198 2.829 1 T 5.150e+06 0.00e+00 a 0 HB2.14 HB3.14 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD3.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE2.5 HD2.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD3.5 143 3.038 1.727 1 T 8.703e+05 0.00e+00 a 0 HE3.5 HD2.5 144 2.707 2.205 1 T 4.858e+06 0.00e+00 a 0 HB2.3 HB3.3 145 2.498 2.256 1 T 1.685e+05 0.00e+00 a 0 HB2.13 HG2.13 146 2.507 2.060 1 T 4.030e+06 0.00e+00 a 0 HB2.13 HB3.13 147 2.475 1.967 1 T 6.536e+05 0.00e+00 a 0 HB2.8 HG2.8 148 2.470 1.849 1 T 1.163e+06 0.00e+00 a 0 HB2.8 HG3.8 149 2.466 2.057 1 T 2.700e+06 0.00e+00 a 0 HB2.8 HB3.8 150 2.246 2.059 1 T 2.172e+06 0.00e+00 a 0 HG2.13 HB3.13 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD2.5 151 2.100 1.700 1 T 9.281e+05 0.00e+00 a 0 HB2.5 HD3.5 152 2.101 1.549 1 T 9.800e+05 0.00e+00 a 0 HB2.5 HG2.5 153 2.103 1.456 1 T 5.070e+05 0.00e+00 a 0 HB2.5 HG3.5 154 2.219 1.374 1 T 1.076e+06 0.00e+00 a 0 - - 155 2.142 1.377 1 T 1.040e+06 0.00e+00 a 0 - - 156 1.918 1.681 1 T 4.254e+06 0.00e+00 a 0 HB3.2 HG3.2 157 1.541 0.482 1 T 7.460e+05 0.00e+00 a 0 HB.10 QG2.10 158 1.560 0.959 1 T 9.300e+05 0.00e+00 a 0 HB.10 HG13.10 159 1.483 0.868 1 T 3.021e+06 0.00e+00 a 0 - - 164 1.271 0.745 1 T 2.464e+06 0.00e+00 a 0 HG12.10 QD1.10 165 1.244 0.956 1 T 6.538e+06 0.00e+00 a 0 HG12.10 HG13.10 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QD1.7 166 1.060 0.869 1 T 8.232e+06 0.00e+00 a 0 HG13.7 QG2.7 167 0.943 0.745 1 T 7.420e+06 0.00e+00 a 0 HG13.10 QD1.10 168 1.682 1.459 1 T 2.584e+06 0.00e+00 a 0 HB3.5 HG3.5 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD2.5 HG2.5 169 1.724 1.548 1 T 4.016e+06 0.00e+00 a 0 HD3.5 HG2.5 170 1.474 1.102 1 T 9.274e+05 0.00e+00 a 0 HG12.7 HG13.7 171 1.492 1.079 1 T 1.014e+06 0.00e+00 a 0 - - 172 1.440 1.074 1 T 3.448e+05 0.00e+00 a 0 - - 173 1.470 1.038 1 T 6.778e+05 0.00e+00 a 0 - - 174 1.254 0.482 1 T 1.014e+05 0.00e+00 a 0 - - 175 3.606 2.459 1 T 7.247e+04 0.00e+00 a 0 HD2.8 HB2.8 176 3.543 2.460 1 T 1.129e+05 0.00e+00 a 0 HD3.8 HB2.8 177 3.529 2.458 1 T 1.148e+05 0.00e+00 a 0 HD3.8 HB2.8 178 3.444 3.037 1 T 1.986e+06 0.00e+00 a 0 - - 179 3.458 3.002 1 T 3.026e+06 0.00e+00 a 0 - - 180 3.413 2.996 1 T 7.001e+05 0.00e+00 a 0 - - 181 3.441 2.946 1 T 2.081e+06 0.00e+00 a 0 - - 182 2.046 4.446 1 T 6.114e+05 0.00e+00 a 0 HB2.2 HA.2 183 1.927 4.439 1 T 3.570e+05 0.00e+00 a 0 HB3.2 HA.2 184 2.082 4.563 1 T 5.181e+05 0.00e+00 a 0 HB2.5 HA.5 185 7.245 5.454 1 T 1.743e+05 0.00e+00 a 0 QD.12 HA.11 186 7.246 5.793 1 T 1.532e+05 0.00e+00 a 0 QD.12 HA.3 188 8.970 7.886 1 T 1.172e+05 0.00e+00 a 0 H.12 H.14 189 7.885 8.514 1 T 1.704e+06 0.00e+00 a 0 H.2 H.1 190 7.888 8.971 1 T 1.681e+05 0.00e+00 a 0 H.2 H.12 191 7.231 8.529 1 T 6.248e+05 0.00e+00 a 0 H.6 H.5 192 7.245 8.970 1 T 3.773e+05 0.00e+00 a 0 QD.12 H.12 193 7.296 8.819 1 T 1.750e+05 0.00e+00 a 0 H.10 H.4 194 7.233 8.816 1 T 1.360e+05 0.00e+00 a 0 H.6 H.4 195 7.482 8.643 1 T 4.492e+05 0.00e+00 a 0 - - 196 7.481 8.566 1 T 4.287e+05 0.00e+00 a 0 - - 197 7.483 5.339 1 T 2.687e+05 0.00e+00 a 0 - - 198 7.483 4.142 1 T 1.539e+05 0.00e+00 a 0 - - 199 7.482 1.370 1 T 1.098e+05 0.00e+00 a 0 - HB3.9 200 7.231 0.741 1 T 1.985e+05 0.00e+00 a 0 H.6 QD1.10 201 7.236 1.551 1 T 1.593e+05 0.00e+00 a 0 - HB.10 202 8.232 1.071 1 T 1.100e+05 0.00e+00 a 0 H.7 HG13.7 203 8.522 1.046 1 T 1.157e+05 0.00e+00 a 0 - - 204 8.532 1.549 1 T 1.722e+05 0.00e+00 a 0 H.5 HG2.5 205 8.749 2.046 1 T 1.069e+05 0.00e+00 a 0 H.3 HB2.2 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG2.2 206 7.599 1.677 1 T 9.906e+04 0.00e+00 a 0 HE.2 HG3.2 207 8.512 2.993 1 T 1.116e+05 0.00e+00 a 0 H.1 HB3.12 208 7.245 2.661 1 T 1.082e+05 0.00e+00 a 0 - - 209 8.819 4.044 1 T 1.018e+05 0.00e+00 a 0 H.4 HA.9 210 8.514 4.187 1 T 1.301e+05 0.00e+00 a 0 H.1 - 211 8.753 4.323 1 T 1.242e+05 0.00e+00 a 0 H.3 HG3.3 212 8.706 4.365 1 T 1.425e+05 0.00e+00 a 0 - - 213 7.232 3.921 1 T 1.665e+05 0.00e+00 a 0 H.6 HB2.6 214 8.411 5.552 1 T 1.737e+05 0.00e+00 a 0 - - 215 7.375 7.112 1 T 1.716e+05 0.00e+00 a 0 - - 216 5.457 5.795 1 T 1.120e+06 0.00e+00 a 0 HA.11 HA.3 217 5.797 4.574 1 T 1.352e+05 0.00e+00 a 0 HA.3 HG2.3 218 4.284 1.808 1 T 1.033e+05 0.00e+00 a 0 HA.7 HB.7 219 4.487 3.767 1 T 2.992e+06 0.00e+00 a 0 HA2.1 HA3.1 220 3.779 4.469 1 T 4.593e+06 0.00e+00 a 0 HA3.1 HA2.1 221 3.748 4.469 1 T 4.444e+06 0.00e+00 a 0 HA3.1 HA2.1 222 4.323 4.576 1 T 1.934e+06 0.00e+00 a 0 HG3.3 HG2.3 223 3.912 4.374 1 T 7.826e+05 0.00e+00 a 0 HB2.6 HA.6 224 3.780 4.371 1 T 7.970e+05 0.00e+00 a 0 HB3.6 HA.6 225 3.457 4.963 1 T 4.089e+05 0.00e+00 a 0 HB2.12 HA.12 226 3.419 4.965 1 T 4.702e+05 0.00e+00 a 0 HB2.12 HA.12 227 2.992 4.964 1 T 3.171e+05 0.00e+00 a 0 HB3.12 HA.12 228 3.441 2.994 1 T 7.734e+05 0.00e+00 a 0 HB2.12 HB3.12 229 3.025 3.436 1 T 1.069e+06 0.00e+00 a 0 - - 230 2.963 3.436 1 T 2.941e+06 0.00e+00 a 0 - - 231 2.983 3.405 1 T 2.677e+06 0.00e+00 a 0 - - 232 2.986 3.444 1 T 1.331e+06 0.00e+00 a 0 HB3.12 HB2.12 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD2.13 233 3.453 4.105 1 T 1.029e+06 0.00e+00 a 0 HB2.12 HD3.13 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD3.13 234 3.423 4.105 1 T 1.002e+06 0.00e+00 a 0 HB2.12 HD2.13 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD3.13 235 2.984 4.111 1 T 1.566e+05 0.00e+00 a 0 HB3.12 HD2.13 236 2.995 2.045 1 T 1.789e+05 0.00e+00 a 0 HB3.12 HB2.2 237 2.993 1.928 1 T 1.054e+05 0.00e+00 a 0 HB3.12 HB3.2 238 3.232 4.587 1 T 4.035e+05 0.00e+00 a 0 HB2.14 HA.14 239 3.190 4.588 1 T 4.902e+05 0.00e+00 a 0 HB2.14 HA.14 240 2.847 4.586 1 T 4.279e+05 0.00e+00 a 0 HB3.14 HA.14 241 2.806 4.587 1 T 3.499e+05 0.00e+00 a 0 HB3.14 HA.14 242 2.840 3.210 1 T 5.095e+06 0.00e+00 a 0 HB3.14 HB2.14 243 2.812 3.208 1 T 5.386e+06 0.00e+00 a 0 HB3.14 HB2.14 244 3.152 5.455 1 T 1.086e+06 0.00e+00 a 0 HB2.11 HA.11 245 3.067 5.468 1 T 3.784e+05 0.00e+00 a 0 HB3.11 HA.11 246 3.049 4.327 1 T 4.817e+05 0.00e+00 a 0 HB3.11 HG3.3 247 3.144 4.327 1 T 8.572e+05 0.00e+00 a 0 HB2.11 HG3.3 248 3.172 4.327 1 T 6.109e+05 0.00e+00 a 0 HB2.11 HG3.3 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD2.2 249 1.644 3.214 1 T 8.256e+05 0.00e+00 a 0 HG3.2 HD3.2 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD2.2 250 1.685 3.217 1 T 6.297e+05 0.00e+00 a 0 HG2.2 HD3.2 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD3.2 251 2.048 3.214 1 T 1.063e+05 0.00e+00 a 0 HB2.2 HD2.2 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD3.2 252 1.919 3.216 1 T 1.431e+05 0.00e+00 a 0 HB3.2 HD2.2 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE2.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD2.5 HE3.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE2.5 253 1.762 3.070 1 T 1.008e+06 0.00e+00 a 0 HD3.5 HE3.5 254 1.452 2.090 1 T 8.933e+05 0.00e+00 a 0 HG3.5 HB2.5 255 1.534 2.088 1 T 1.469e+06 0.00e+00 a 0 HG2.5 HB2.5 256 1.468 1.710 1 T 4.495e+06 0.00e+00 a 0 - - 257 1.554 1.728 1 T 7.834e+06 0.00e+00 a 0 - - 258 2.463 5.092 1 T 7.156e+05 0.00e+00 a 0 HB2.8 HA.8 259 2.051 5.094 1 T 4.507e+05 0.00e+00 a 0 HB3.8 HA.8 260 2.132 5.093 1 T 1.215e+05 0.00e+00 a 0 HG2.9 HA.8 261 2.463 3.534 1 T 1.425e+05 0.00e+00 a 0 HB2.8 HD3.8 262 2.040 3.610 1 T 1.154e+05 0.00e+00 a 0 HB3.8 HD2.8 263 1.956 3.534 1 T 1.275e+06 0.00e+00 a 0 HG2.8 HD3.8 264 1.965 3.601 1 T 3.457e+05 0.00e+00 a 0 HG2.8 HD2.8 265 1.848 3.534 1 T 1.097e+06 0.00e+00 a 0 HG3.8 HD3.8 266 1.879 3.608 1 T 2.960e+05 0.00e+00 a 0 HG3.8 HD2.8 267 1.823 3.603 1 T 5.173e+05 0.00e+00 a 0 HG3.8 HD2.8 268 1.851 3.606 1 T 2.723e+05 0.00e+00 a 0 HG3.8 HD2.8 269 1.835 2.453 1 T 1.468e+06 0.00e+00 a 0 HG3.8 HB2.8 270 1.954 2.458 1 T 1.458e+06 0.00e+00 a 0 HG2.8 HB2.8 273 2.036 2.462 1 T 3.960e+06 0.00e+00 a 0 HB3.8 HB2.8 274 2.066 2.464 1 T 2.607e+06 0.00e+00 a 0 HB3.8 HB2.8 275 4.321 2.699 1 T 1.521e+05 0.00e+00 a 0 - - 276 2.187 2.692 1 T 6.269e+06 0.00e+00 a 0 HB3.3 HB2.3 277 2.703 4.332 1 T 2.607e+05 0.00e+00 a 0 HB2.3 HG3.3 278 2.192 4.324 1 T 3.346e+05 0.00e+00 a 0 HB3.3 HG3.3 279 2.215 4.327 1 T 3.588e+05 0.00e+00 a 0 HB3.3 HG3.3 280 1.801 4.308 1 T 2.880e+05 0.00e+00 a 0 HB.7 HA.7 281 1.467 4.316 1 T 1.314e+05 0.00e+00 a 0 HG12.7 HA.7 282 1.070 4.313 1 T 2.176e+05 0.00e+00 a 0 HG13.7 HA.7 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QG2.7 HA.7 283 0.857 4.313 1 T 1.282e+06 0.00e+00 a 0 QD1.7 HA.7 284 1.110 1.812 1 T 1.265e+05 0.00e+00 a 0 HG13.7 HB.7 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QG2.7 HB.7 285 0.878 1.811 1 T 8.495e+04 0.00e+00 a 0 QD1.7 HB.7 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QD1.7 HB.7 286 0.830 1.810 1 T 8.360e+05 0.00e+00 a 0 QG2.7 HB.7 287 1.471 1.808 1 T 1.977e+05 0.00e+00 a 0 HG12.7 HB.7 288 0.860 1.468 1 T 5.303e+06 0.00e+00 a 0 - - 289 0.873 1.070 1 T 1.470e+07 0.00e+00 a 0 - - 290 1.066 1.508 1 T 6.710e+05 0.00e+00 a 0 HG13.7 HG12.7 291 1.095 1.458 1 T 4.856e+05 0.00e+00 a 0 HG13.7 HG12.7 292 1.046 1.462 1 T 1.337e+06 0.00e+00 a 0 HG13.7 HG12.7 293 1.846 0.859 1 T 5.892e+05 0.00e+00 a 0 - - 294 1.768 0.854 1 T 2.610e+05 0.00e+00 a 0 - - 295 1.784 1.071 1 T 2.990e+05 0.00e+00 a 0 - - 296 3.772 0.857 1 T 1.745e+05 0.00e+00 a 0 HD2.9 - 297 3.722 0.856 1 T 1.136e+05 0.00e+00 a 0 HD3.9 - 298 3.538 0.857 1 T 1.279e+05 0.00e+00 a 0 HD3.8 - 299 3.605 0.858 1 T 9.571e+04 0.00e+00 a 0 HD2.8 - 300 2.453 0.859 1 T 1.411e+05 0.00e+00 a 0 HB2.8 - 301 1.931 0.860 1 T 1.388e+05 0.00e+00 a 0 HB3.2 - 302 0.855 2.464 1 T 1.111e+05 0.00e+00 a 0 - HB2.8 303 0.855 2.423 1 T 8.710e+04 0.00e+00 a 0 - - 304 0.852 3.538 1 T 1.866e+05 0.00e+00 a 0 - HD3.8 305 0.856 3.775 1 T 2.257e+05 0.00e+00 a 0 - HB3.6 306 0.855 4.484 1 T 1.457e+05 0.00e+00 a 0 - - 307 0.854 5.093 1 T 7.637e+05 0.00e+00 a 0 - HA.8 309 1.576 4.046 1 T 2.117e+05 0.00e+00 a 0 HB.10 HA.10 310 0.959 4.041 1 T 1.395e+05 0.00e+00 a 0 HG13.10 HA.10 311 0.744 4.041 1 T 2.416e+05 0.00e+00 a 0 QD1.10 HA.10 312 0.479 4.041 1 T 5.728e+05 0.00e+00 a 0 QG2.10 HA.10 313 0.485 1.550 1 T 1.133e+06 0.00e+00 a 0 - - 314 0.743 1.550 1 T 3.826e+05 0.00e+00 a 0 - - 315 0.939 1.549 1 T 9.503e+05 0.00e+00 a 0 - - 316 0.952 0.480 1 T 2.520e+05 0.00e+00 a 0 - - 317 0.962 1.251 1 T 6.112e+06 0.00e+00 a 0 - - 318 0.733 1.250 1 T 4.444e+06 0.00e+00 a 0 - - 319 0.478 1.247 1 T 3.437e+05 0.00e+00 a 0 - - 320 0.480 0.960 1 T 2.823e+05 0.00e+00 a 0 - - 321 0.751 0.953 1 T 1.224e+07 0.00e+00 a 0 - - 322 1.552 0.745 1 T 2.547e+05 0.00e+00 a 0 - - 323 1.253 1.550 1 T 1.994e+05 0.00e+00 a 0 - - 324 1.388 4.045 1 T 2.300e+05 0.00e+00 a 0 HB3.9 HA.9 325 1.359 4.040 1 T 2.675e+05 0.00e+00 a 0 HB3.9 HA.9 326 1.366 3.773 1 T 1.360e+05 0.00e+00 a 0 HB3.9 HD2.9 327 1.362 3.730 1 T 1.443e+05 0.00e+00 a 0 HB3.9 HD2.9 328 2.211 3.769 1 T 2.263e+05 0.00e+00 a 0 HB2.9 HD2.9 329 2.207 3.728 1 T 2.058e+05 0.00e+00 a 0 - - 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG2.9 HD2.9 330 2.135 3.770 1 T 2.689e+06 0.00e+00 a 0 HG3.9 HD2.9 331 2.051 3.720 1 T 3.537e+05 0.00e+00 a 0 HB3.8 HD3.9 332 2.217 4.045 1 T 5.597e+05 0.00e+00 a 0 HB2.9 HA.9 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG3.9 HA.9 333 2.139 4.049 1 T 4.146e+05 0.00e+00 a 0 HG2.9 HA.9 334 1.400 2.140 1 T 8.396e+05 0.00e+00 a 0 - - 335 1.339 2.140 1 T 2.221e+05 0.00e+00 a 0 - - 336 1.373 2.217 1 T 2.237e+06 0.00e+00 a 0 HB3.9 HB2.9 337 3.771 2.055 1 T 2.779e+05 0.00e+00 a 0 HD2.9 HB3.8 338 3.719 2.055 1 T 4.420e+05 0.00e+00 a 0 HD3.9 HB3.8 339 3.719 2.458 1 T 2.522e+05 0.00e+00 a 0 HD3.9 HB2.8 340 3.770 2.460 1 T 1.276e+05 0.00e+00 a 0 HD2.9 HB2.8 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD3.13 341 2.503 4.107 1 T 1.641e+05 0.00e+00 a 0 HB2.13 HD2.13 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD3.13 342 2.250 4.111 1 T 1.106e+06 0.00e+00 a 0 HG2.13 HD2.13 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD3.13 343 2.147 4.122 1 T 6.135e+05 0.00e+00 a 0 HG3.13 HD2.13 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD2.13 344 2.061 4.122 1 T 5.759e+05 0.00e+00 a 0 HB3.13 HD3.13 345 2.506 4.452 1 T 7.706e+05 0.00e+00 a 0 HB2.13 HA.13 346 2.248 4.453 1 T 1.082e+05 0.00e+00 a 0 HG2.13 HA.13 347 2.147 4.453 1 T 1.689e+05 0.00e+00 a 0 HG3.13 HA.13 348 2.061 4.454 1 T 4.570e+05 0.00e+00 a 0 - - 349 2.062 2.256 1 T 1.377e+06 0.00e+00 a 0 - - 350 2.260 2.501 1 T 9.354e+05 0.00e+00 a 0 HG2.13 HB2.13 351 2.148 2.493 1 T 6.578e+05 0.00e+00 a 0 HG3.13 HB2.13 352 2.059 2.502 1 T 3.521e+06 0.00e+00 a 0 - - 353 2.693 5.795 1 T 2.988e+05 0.00e+00 a 0 HB2.3 HA.3 354 2.217 5.795 1 T 4.636e+05 0.00e+00 a 0 HB3.3 HA.3 355 2.187 5.795 1 T 5.432e+05 0.00e+00 a 0 HB3.3 HA.3 356 1.366 5.791 1 T 1.686e+05 0.00e+00 a 0 QG2.4 HA.3 357 4.330 5.794 1 T 1.655e+05 0.00e+00 a 0 HG3.3 HA.3 358 2.694 4.580 1 T 6.312e+05 0.00e+00 a 0 HB2.3 HG2.3 359 2.217 4.575 1 T 2.974e+05 0.00e+00 a 0 HB3.3 HG2.3 360 2.184 4.576 1 T 4.069e+05 0.00e+00 a 0 HB3.3 HG2.3 361 1.731 4.553 1 T -9.330e+03 0.00e+00 a 0 - - 362 1.698 4.558 1 T 3.447e+04 0.00e+00 a 0 - - 363 1.541 4.557 1 T 1.080e+05 0.00e+00 a 0 HG2.5 HA.5 364 1.461 4.560 1 T 1.137e+05 0.00e+00 a 0 HG3.5 HA.5 365 1.369 4.555 1 T 2.152e+06 0.00e+00 a 0 QG2.4 HB.4 366 1.370 4.498 1 T 7.171e+05 0.00e+00 a 0 QG2.4 HA.4 367 3.864 4.081 1 T 2.812e+05 0.00e+00 a 0 - - 368 3.649 3.080 1 T 2.638e+05 0.00e+00 a 0 - - 369 3.066 3.640 1 T 2.252e+05 0.00e+00 a 0 - - 370 4.072 3.856 1 T 2.516e+05 0.00e+00 a 0 - - 371 2.772 2.951 1 T 2.823e+05 0.00e+00 a 0 - - 372 2.942 2.766 1 T 3.093e+05 0.00e+00 a 0 - - 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD3.13 HB3.12 373 4.111 2.996 1 T 1.481e+05 0.00e+00 a 0 HD2.13 HB3.12 374 3.774 4.315 1 T 3.519e+05 0.00e+00 a 0 HD2.9 HA.7 375 3.716 4.317 1 T 2.321e+05 0.00e+00 a 0 HD3.9 HA.7 376 4.329 5.457 1 T 1.468e+05 0.00e+00 a 0 HG3.3 HA.11 377 2.456 3.720 1 T 1.540e+05 0.00e+00 a 0 HB2.8 HD3.9 378 3.147 4.578 1 T 1.730e+05 0.00e+00 a 0 HB2.11 HG2.3 379 3.172 4.576 1 T 3.628e+05 0.00e+00 a 0 HB2.11 HG2.3 380 3.854 4.391 1 T 2.220e+05 0.00e+00 a 0 - - 381 1.439 4.604 1 T 8.019e+04 0.00e+00 a 0 - - 382 1.687 4.437 1 T 2.259e+05 0.00e+00 a 0 HG2.2 HA.2 383 1.650 4.436 1 T 2.179e+05 0.00e+00 a 0 HG3.2 HA.2 384 1.694 1.923 1 T 4.157e+06 0.00e+00 a 0 HG2.2 HB3.2 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD3.13 HB2.13 385 4.111 2.507 1 T 1.346e+05 0.00e+00 a 0 HD2.13 HB2.13 386 4.466 2.061 1 T 9.811e+04 0.00e+00 a 0 - - 387 4.040 1.252 1 T 1.451e+05 0.00e+00 a 0 HA.10 HG12.10 388 4.407 3.869 1 T 2.069e+05 0.00e+00 a 0 - - 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD3.2 HB2.2 389 3.218 2.074 1 T 1.299e+05 0.00e+00 a 0 HD2.2 HB2.2 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD2.2 HB2.2 390 3.229 2.047 1 T 1.269e+05 0.00e+00 a 0 HD3.2 HB2.2 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD3.2 HB2.2 391 3.203 2.048 1 T 1.375e+05 0.00e+00 a 0 HD2.2 HB2.2 ; 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 ppm . . . 4.76 . . 30654 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30654 1 stop_ save_