######################### # 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 30380 _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 1 _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 3 _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 7.343 4.315 1 T 4.835e+06 0.00e+00 a 0 H.4 HA.4 2 7.343 3.797 1 T 1.260e+06 0.00e+00 a 0 H.4 HB2.4 4 7.348 3.682 1 T 1.925e+06 0.00e+00 a 0 H.4 HB3.4 5 3.795 4.315 1 T 4.289e+06 0.00e+00 a 0 HB2.4 HA.4 6 3.693 4.315 1 T 3.843e+06 0.00e+00 a 0 HB3.4 HA.4 7 3.680 3.797 1 T 8.894e+07 0.00e+00 a 0 HB3.4 HB2.4 8 8.153 3.797 1 T 5.121e+06 0.00e+00 a 0 H.5 HB2.4 9 8.153 3.678 1 T 1.417e+06 0.00e+00 a 0 H.5 HB3.4 10 8.148 4.310 1 T 8.772e+06 0.00e+00 a 0 H.5 HA.4 11 10.081 7.206 1 T 6.288e+06 0.00e+00 a 0 HE1.13 HD1.13 12 10.081 7.418 1 T 1.282e+06 0.00e+00 a 0 HE1.13 HZ2.13 13 7.210 3.345 1 T 1.658e+06 0.00e+00 a 0 HD1.13 HB2.13 14 7.210 3.248 1 T 2.157e+06 0.00e+00 a 0 HD1.13 HB3.13 15 7.210 4.645 1 T 1.102e+06 0.00e+00 a 0 HD1.13 HA.13 16 3.347 4.645 1 T 3.426e+06 0.00e+00 a 0 HB2.13 HA.13 18 3.258 4.645 1 T 2.988e+06 0.00e+00 a 0 HB3.13 HA.13 19 3.263 3.354 1 T 1.265e+08 0.00e+00 a 0 HB3.13 HB2.13 20 7.639 4.640 1 T 1.247e+06 0.00e+00 a 0 HE3.13 HA.13 21 7.639 3.349 1 T 1.315e+06 0.00e+00 a 0 HE3.13 HB2.13 22 7.639 3.252 1 T 1.659e+06 0.00e+00 a 0 HE3.13 HB3.13 23 8.166 4.649 1 T 5.939e+06 0.00e+00 a 0 H.14 HA.13 24 8.175 3.349 1 T 3.498e+06 0.00e+00 a 0 H.14 HB2.13 25 8.166 3.261 1 T 1.457e+06 0.00e+00 a 0 H.14 HB3.13 26 8.165 4.176 1 T 6.810e+06 0.00e+00 a 0 H.14 HA.14 27 8.170 1.757 1 T 3.100e+06 0.00e+00 a 0 H.14 HB2.14 28 8.174 1.647 1 T 3.449e+06 0.00e+00 a 0 H.14 HB3.14 29 8.170 1.496 1 T 1.843e+06 0.00e+00 a 0 H.14 HG3.14 30 1.758 4.176 1 T 5.910e+06 0.00e+00 a 0 HB2.14 HA.14 31 1.643 4.176 1 T 2.367e+05 0.00e+00 a 0 HB3.14 HA.14 32 1.488 4.176 1 T 2.514e+06 0.00e+00 a 0 HG3.14 HA.14 33 1.749 3.048 1 T 1.144e+06 0.00e+00 a 0 HB2.14 HD2.14 34 1.638 3.040 1 T 7.593e+05 0.00e+00 a 0 HB3.14 HD2.14 35 1.488 3.040 1 T 7.888e+06 0.00e+00 a 0 HG2.14 HD2.14 36 1.647 1.748 1 T 6.437e+07 0.00e+00 a 0 HB3.14 HB2.14 37 1.492 1.748 1 T 2.517e+07 0.00e+00 a 0 HG2.14 HB2.14 38 1.492 1.638 1 T 4.309e+07 0.00e+00 a 0 HG3.14 HB3.14 39 1.716 4.211 1 T 2.306e+06 0.00e+00 a 0 HB.5 HA.5 40 1.362 4.207 1 T 1.710e+06 0.00e+00 a 0 HG12.5 HA.5 41 0.964 4.207 1 T 1.460e+06 0.00e+00 a 0 HG13.5 HA.5 42 0.754 4.206 1 T 7.815e+06 0.00e+00 a 0 QD1.5 HA.5 44 7.837 3.950 1 T 2.968e+06 0.00e+00 a 0 H.12 HA.12 45 7.837 1.270 1 T 1.375e+06 0.00e+00 a 0 H.12 HB2.12 46 7.837 0.801 1 T 3.529e+06 0.00e+00 a 0 H.12 HB3.12 47 7.833 0.606 1 T 1.013e+06 0.00e+00 a 0 H.12 HG2.12 48 7.842 0.456 1 T 1.324e+06 0.00e+00 a 0 H.12 HG3.12 49 7.912 3.956 1 T 3.511e+06 0.00e+00 a 0 H.13 HA.12 50 7.912 4.646 1 T 2.825e+06 0.00e+00 a 0 H.13 HA.13 51 2.706 3.957 1 T 3.928e+05 0.00e+00 a 0 HD3.12 HA.12 52 1.264 3.962 1 T 2.746e+06 0.00e+00 a 0 HB2.12 HA.12 53 0.782 3.953 1 T 2.463e+06 0.00e+00 a 0 HB3.12 HA.12 54 0.601 3.953 1 T 1.412e+06 0.00e+00 a 0 HG2.12 HA.12 55 0.460 3.953 1 T 7.504e+05 0.00e+00 a 0 HG3.12 HA.12 56 1.251 2.701 1 T 5.100e+05 0.00e+00 a 0 HB2.12 HD2.12 57 0.796 2.701 1 T 8.233e+05 0.00e+00 a 0 HB3.12 HD3.12 58 0.588 2.701 1 T 1.678e+06 0.00e+00 a 0 HG2.12 HD3.12 59 0.455 2.706 1 T 1.508e+06 0.00e+00 a 0 HG3.12 HD3.12 60 0.610 1.264 1 T 3.893e+06 0.00e+00 a 0 HG2.12 HB2.12 61 0.460 1.264 1 T -3.339e+06 0.00e+00 a 0 - - 62 0.606 0.795 1 T 1.800e+07 0.00e+00 a 0 HG2.12 HB3.12 63 0.455 0.795 1 T -2.256e+05 0.00e+00 a 0 HG3.12 HB3.12 64 0.460 0.596 1 T 4.036e+07 0.00e+00 a 0 HG3.12 HG2.12 65 8.147 0.756 1 T 8.918e+05 0.00e+00 a 0 H.5 QD1.5 66 8.147 0.968 1 T 6.283e+05 0.00e+00 a 0 H.5 HG13.5 67 8.147 1.370 1 T 1.238e+06 0.00e+00 a 0 H.5 HG12.5 68 8.147 1.702 1 T 4.959e+06 0.00e+00 a 0 H.5 HB.5 69 8.143 4.209 1 T 1.667e+06 0.00e+00 a 0 H.5 HA.5 70 8.533 5.152 1 T 2.655e+06 0.00e+00 a 0 H.1 HA.1 71 8.535 3.030 1 T 7.152e+06 0.00e+00 a 0 H.1 HB2.1 72 8.535 2.809 1 T 1.834e+06 0.00e+00 a 0 H.1 HB3.1 73 8.535 4.174 1 T 1.595e+07 0.00e+00 a 0 H.1 HA.14 74 3.025 5.159 1 T 1.834e+06 0.00e+00 a 0 HB2.1 HA.1 75 2.799 5.157 1 T 4.931e+06 0.00e+00 a 0 HB3.1 HA.1 76 4.167 5.149 1 T 9.823e+05 0.00e+00 a 0 - - 77 2.807 3.030 1 T 7.039e+07 0.00e+00 a 0 HB3.1 HB2.1 78 8.537 1.761 1 T 1.030e+06 0.00e+00 a 0 H.1 HB2.14 79 8.540 1.650 1 T 7.585e+05 0.00e+00 a 0 H.1 HB3.14 81 8.540 1.491 1 T 7.768e+05 0.00e+00 a 0 H.1 HG3.14 82 8.579 4.413 1 T 1.973e+06 0.00e+00 a 0 H.2 HB.2 83 8.579 4.270 1 T 3.405e+06 0.00e+00 a 0 H.2 HA.2 84 8.584 1.309 1 T 5.685e+06 0.00e+00 a 0 H.2 QG2.2 85 8.579 5.153 1 T 1.691e+07 0.00e+00 a 0 H.2 HA.1 86 8.581 3.036 1 T 6.680e+05 0.00e+00 a 0 H.2 HB2.1 87 8.579 2.800 1 T 3.627e+06 0.00e+00 a 0 H.2 HB3.1 88 8.394 4.442 1 T 7.017e+06 0.00e+00 a 0 H.3 HA.3 89 8.394 4.411 1 T 7.721e+06 0.00e+00 a 0 H.3 HB.2 90 8.389 4.268 1 T 1.434e+07 0.00e+00 a 0 H.3 HA.2 91 8.393 1.301 1 T 8.773e+06 0.00e+00 a 0 H.3 QB.3 92 8.394 1.314 1 T 8.840e+06 0.00e+00 a 0 H.3 QG2.2 93 4.263 4.411 1 T 6.706e+06 0.00e+00 a 0 HA.2 HB.2 94 1.308 4.274 1 T 5.798e+06 0.00e+00 a 0 QG2.2 HA.2 95 1.315 4.405 1 T 1.202e+07 0.00e+00 a 0 QG2.2 HB.2 96 1.297 4.451 1 T 9.031e+06 0.00e+00 a 0 QB.3 HA.3 97 7.343 4.444 1 T 4.665e+06 0.00e+00 a 0 H.4 HA.3 98 7.346 1.305 1 T 1.209e+06 0.00e+00 a 0 H.4 QB.3 99 2.369 5.013 1 T 4.846e+06 0.00e+00 a 0 HB2.6 HA.6 100 1.945 5.013 1 T 2.537e+06 0.00e+00 a 0 HB3.6 HA.6 101 1.874 5.013 1 T 7.476e+05 0.00e+00 a 0 HG2.6 HA.6 102 1.765 5.010 1 T 6.352e+05 0.00e+00 a 0 HG3.6 HA.6 103 2.380 3.535 1 T 6.635e+05 0.00e+00 a 0 HB2.6 HD2.6 104 2.376 3.436 1 T 1.297e+06 0.00e+00 a 0 HB2.6 HD3.6 105 1.941 3.538 1 T 9.843e+05 0.00e+00 a 0 HB3.6 HD2.6 106 1.945 3.439 1 T 7.061e+05 0.00e+00 a 0 HB3.6 HD3.6 107 1.864 3.432 1 T 5.833e+06 0.00e+00 a 0 HG2.6 HD3.6 108 1.768 3.436 1 T 3.555e+06 0.00e+00 a 0 HG3.6 HD3.6 109 1.871 3.535 1 T 3.427e+06 0.00e+00 a 0 HG2.6 HD2.6 110 1.754 3.531 1 T 3.459e+06 0.00e+00 a 0 HG3.6 HD2.6 111 3.441 3.538 1 T 6.450e+07 0.00e+00 a 0 HD3.6 HD2.6 112 3.728 4.182 1 T 2.347e+06 0.00e+00 a 0 HD2.7 HA.7 113 3.618 4.178 1 T 1.045e+06 0.00e+00 a 0 HD3.7 HA.7 114 2.352 4.178 1 T 4.608e+06 0.00e+00 a 0 HB2.7 HA.7 115 2.033 4.185 1 T 1.011e+06 0.00e+00 a 0 HG2.7 HA.7 116 1.779 4.178 1 T 4.628e+06 0.00e+00 a 0 HB3.7 HA.7 117 1.782 3.733 1 T 7.638e+05 0.00e+00 a 0 HB3.7 HD2.7 118 1.782 3.616 1 T 1.616e+06 0.00e+00 a 0 HB3.7 HD3.7 119 2.037 3.612 1 T 4.637e+06 0.00e+00 a 0 HG2.7 HD3.7 120 2.037 3.729 1 T 5.944e+06 0.00e+00 a 0 HG2.7 HD2.7 121 2.355 3.729 1 T 1.526e+06 0.00e+00 a 0 HB2.7 HD2.7 122 2.362 3.620 1 T 1.782e+06 0.00e+00 a 0 HB2.7 HD3.7 123 3.537 5.010 1 T 3.273e+05 0.00e+00 a 0 HD2.6 HA.6 124 3.445 5.020 1 T 5.772e+05 0.00e+00 a 0 HD3.6 HA.6 125 3.728 5.013 1 T 9.933e+06 0.00e+00 a 0 HD2.7 HA.6 126 3.618 5.017 1 T 6.878e+06 0.00e+00 a 0 HD3.7 HA.6 127 3.614 3.743 1 T 4.797e+07 0.00e+00 a 0 HD3.7 HD2.7 128 7.834 1.848 1 T 4.613e+06 0.00e+00 a 0 H.8 HB.8 129 7.834 1.350 1 T 1.769e+06 0.00e+00 a 0 H.8 HG12.8 130 7.837 1.042 1 T 1.361e+06 0.00e+00 a 0 H.8 HG13.8 131 7.837 0.685 1 T 9.491e+05 0.00e+00 a 0 H.8 QD1.8 132 7.834 4.194 1 T 9.820e+06 0.00e+00 a 0 H.8 HA.8 133 1.852 4.194 1 T 2.177e+06 0.00e+00 a 0 HB.8 HA.8 134 1.042 4.187 1 T 1.556e+06 0.00e+00 a 0 HG13.8 HA.8 135 0.682 4.190 1 T 4.632e+06 0.00e+00 a 0 QD1.8 HA.8 136 1.338 4.192 1 T 1.741e+06 0.00e+00 a 0 HG12.8 HA.8 137 7.832 4.177 1 T 1.294e+07 0.00e+00 a 0 H.8 HA.7 138 7.838 1.779 1 T 1.178e+06 0.00e+00 a 0 H.8 HB3.7 139 7.838 2.357 1 T 7.911e+05 0.00e+00 a 0 H.8 HB2.7 140 8.772 0.688 1 T 2.426e+06 0.00e+00 a 0 H.9 QD1.8 141 8.769 1.041 1 T 2.623e+05 0.00e+00 a 0 H.9 HG13.8 142 8.772 1.354 1 T 2.079e+05 0.00e+00 a 0 H.9 HG12.8 143 8.769 1.845 1 T 4.716e+05 0.00e+00 a 0 H.9 HB.8 144 8.769 4.194 1 T 1.832e+07 0.00e+00 a 0 H.9 HA.8 145 8.772 2.877 1 T 6.244e+06 0.00e+00 a 0 H.9 HB3.9 146 8.772 4.934 1 T 1.771e+06 0.00e+00 a 0 H.9 HA.9 147 2.873 4.937 1 T 8.431e+06 0.00e+00 a 0 HB3.9 HA.9 149 8.668 4.745 1 T 6.530e+04 0.00e+00 a 0 H.10 HA.10 150 8.668 2.992 1 T 4.547e+06 0.00e+00 a 0 H.10 HB3.10 151 8.665 3.148 1 T 2.382e+06 0.00e+00 a 0 H.10 HB2.10 152 7.082 3.151 1 T 9.477e+05 0.00e+00 a 0 HD2.10 HB2.10 153 7.079 2.990 1 T 1.606e+06 0.00e+00 a 0 HD2.10 HB3.10 154 8.662 4.934 1 T 1.455e+07 0.00e+00 a 0 H.10 HA.9 155 8.665 2.880 1 T 4.783e+06 0.00e+00 a 0 H.10 HB3.9 156 3.141 4.748 1 T 1.722e+06 0.00e+00 a 0 HB2.10 HA.10 157 2.992 4.748 1 T 1.281e+06 0.00e+00 a 0 HB3.10 HA.10 158 3.003 3.148 1 T 7.998e+07 0.00e+00 a 0 HB3.10 HB2.10 159 5.156 4.937 1 T 7.405e+06 0.00e+00 a 0 HA.1 HA.9 160 4.930 5.154 1 T 1.491e+06 0.00e+00 a 0 HA.9 HA.1 162 5.009 3.732 1 T 4.034e+06 0.00e+00 a 0 HA.6 HD2.7 163 5.007 3.616 1 T 2.086e+06 0.00e+00 a 0 HA.6 HD3.7 164 8.457 4.322 1 T 3.779e+06 0.00e+00 a 0 H.11 HA.11 165 8.460 2.998 1 T 8.847e+06 0.00e+00 a 0 H.11 HB2.11 166 8.457 2.886 1 T 6.223e+06 0.00e+00 a 0 H.11 HB3.11 167 8.460 4.737 1 T 8.252e+06 0.00e+00 a 0 H.11 HA.10 168 8.463 3.154 1 T 1.139e+06 0.00e+00 a 0 H.11 HB2.10 169 8.457 2.984 1 T 1.934e+06 0.00e+00 a 0 H.11 HB3.10 #6.934e+06 170 7.255 3.001 1 T 5.435e+05 0.00e+00 a 0 QE.11 HB2.11 171 7.252 2.883 1 T 9.787e+05 0.00e+00 a 0 QE.11 HB3.11 172 7.119 2.877 1 T 7.272e+06 0.00e+00 a 0 QD.11 HB3.11 173 7.117 2.996 1 T 5.677e+06 0.00e+00 a 0 QD.11 HB2.11 174 7.252 4.316 1 T 7.092e+05 0.00e+00 a 0 QE.11 HA.11 175 7.117 4.316 1 T 5.312e+06 0.00e+00 a 0 QD.11 HA.11 176 7.249 7.120 1 T 6.402e+07 0.00e+00 a 0 QE.11 QD.11 177 2.995 4.318 1 T 8.700e+06 0.00e+00 a 0 HB2.11 HA.11 178 2.873 4.318 1 T -6.795e+05 0.00e+00 a 0 HB3.11 HA.11 179 2.887 3.000 1 T 1.010e+08 0.00e+00 a 0 HB3.11 HB2.11 180 7.840 4.316 1 T 1.221e+07 0.00e+00 a 0 H.12 HA.11 181 7.645 4.308 1 T 4.481e+05 0.00e+00 a 0 HE3.13 HA.11 182 7.843 2.875 1 T 1.037e+06 0.00e+00 a 0 H.12 HB3.11 183 7.837 2.999 1 T 9.030e+05 0.00e+00 a 0 H.12 HB2.11 184 7.346 2.361 1 T 4.194e+05 0.00e+00 a 0 H.4 HB2.7 185 7.343 4.178 1 T 1.860e+06 0.00e+00 a 0 H.4 HA.7 186 8.576 2.358 1 T 2.618e+05 0.00e+00 a 0 H.2 HB2.7 187 7.086 1.653 1 T 6.134e+05 0.00e+00 a 0 HD2.10 HB3.14 188 7.084 1.758 1 T 3.631e+05 0.00e+00 a 0 HD2.10 HB2.14 189 7.909 3.255 1 T 5.205e+06 0.00e+00 a 0 H.13 HB3.13 190 7.911 3.344 1 T 2.122e+06 0.00e+00 a 0 H.13 HB2.13 191 7.914 3.002 1 T 1.889e+05 0.00e+00 a 0 H.13 HB2.11 192 7.909 2.885 1 T 6.995e+05 0.00e+00 a 0 H.13 HB3.11 193 7.407 7.163 1 T 5.047e+06 0.00e+00 a 0 HZ2.13 HH2.13 194 7.163 7.084 1 T -3.020e+06 0.00e+00 a 0 HH2.13 HZ3.13 195 7.642 7.087 1 T -2.543e+06 0.00e+00 a 0 HE3.13 HZ3.13 196 8.579 7.839 1 T 2.779e+06 0.00e+00 a 0 H.2 H.8 197 8.394 7.346 1 T 1.838e+06 0.00e+00 a 0 H.3 H.4 198 8.772 7.835 1 T 4.213e+05 0.00e+00 a 0 H.9 H.8 199 8.536 8.186 1 T 3.727e+05 0.00e+00 a 0 H.1 H.14 201 8.462 7.841 1 T 3.424e+05 0.00e+00 a 0 H.11 H.12 206 8.670 3.257 1 T 4.675e+05 0.00e+00 a 0 H.10 HB3.13 207 8.672 3.341 1 T 2.030e+05 0.00e+00 a 0 H.10 HB2.13 208 7.912 4.314 1 T 7.088e+05 0.00e+00 a 0 H.13 HA.11 209 8.578 4.935 1 T 1.373e+06 0.00e+00 a 0 H.2 HA.9 210 8.533 4.939 1 T 3.277e+05 0.00e+00 a 0 H.1 HA.9 211 8.666 5.155 1 T 7.789e+05 0.00e+00 a 0 H.10 HA.1 212 8.580 1.845 1 T 8.060e+05 0.00e+00 a 0 H.2 HB.8 213 8.576 0.690 1 T 3.370e+05 0.00e+00 a 0 H.2 QD1.8 214 8.668 1.649 1 T 5.185e+05 0.00e+00 a 0 H.10 HB3.14 215 8.662 1.752 1 T 2.339e+05 0.00e+00 a 0 H.10 HB2.14 216 7.918 1.267 1 T 7.043e+05 0.00e+00 a 0 H.13 HB2.12 217 7.912 0.800 1 T 7.305e+05 0.00e+00 a 0 H.13 HB3.12 218 7.914 0.610 1 T 2.841e+05 0.00e+00 a 0 H.13 HG2.12 219 7.905 0.459 1 T 2.097e+05 0.00e+00 a 0 H.13 HG3.12 221 2.034 5.011 1 T 5.470e+05 0.00e+00 a 0 HG3.7 HA.6 222 1.943 4.202 1 T 5.120e+05 0.00e+00 a 0 - HA.5 223 1.943 3.618 1 T 2.811e+06 0.00e+00 a 0 HB3.6 HD3.7 224 1.939 3.728 1 T 6.911e+05 0.00e+00 a 0 HB3.6 HD2.7 225 5.008 4.212 1 T 4.710e+06 0.00e+00 a 0 - - 227 4.206 5.012 1 T 1.276e+07 0.00e+00 a 0 HA.5 HA.6 228 3.147 3.259 1 T 8.074e+06 0.00e+00 a 0 HB2.10 HB3.13 230 3.003 3.253 1 T 2.230e+06 0.00e+00 a 0 HB3.10 HB3.13 231 8.174 4.738 1 T 3.681e+05 0.00e+00 a 0 H.14 - 232 8.660 7.912 1 T 1.377e+05 0.00e+00 a 0 H.10 H.13 ; 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 2 . . C 13 CA . . 100.00 ppm . . . 4.76 . . 30380 1 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30380 1 2 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30380 1 stop_ save_