######################### # 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 30382 _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 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 9.963 7.086 1 T 2.504e+06 0.00e+00 a 0 HE1.6 HD1.6 2 8.505 7.017 1 T -3.601e+04 0.00e+00 a 0 HE1.3 HD2.3 3 8.947 4.294 1 T 8.237e+05 0.00e+00 a 0 H.2 HA.2 4 8.951 4.410 1 T 5.220e+05 0.00e+00 a 0 H.2 HB.2 5 8.947 1.297 1 T 1.860e+06 0.00e+00 a 0 H.2 QG2.2 6 7.671 4.348 1 T 1.339e+06 0.00e+00 a 0 H.14 HA.14 8 7.676 1.886 1 T 2.492e+06 0.00e+00 a 0 H.14 HB2.14 9 7.680 1.809 1 T 1.471e+06 0.00e+00 a 0 H.14 HB3.14 10 7.676 1.509 1 T 1.179e+06 0.00e+00 a 0 H.14 HG3.14 11 7.388 1.492 1 T 3.164e+05 0.00e+00 a 0 HE.14 HG2.14 12 7.388 1.801 1 T 1.246e+05 0.00e+00 a 0 HE.14 HB3.14 13 7.393 1.878 1 T 4.264e+05 0.00e+00 a 0 HE.14 HB2.14 14 7.388 3.096 1 T 1.257e+06 0.00e+00 a 0 HE.14 HD3.14 15 6.801 2.698 1 T 5.777e+05 0.00e+00 a 0 HE.5 HD2.5 16 6.801 4.130 1 T 2.272e+04 0.00e+00 a 0 HE.5 HA.5 17 6.805 1.038 1 T 1.518e+05 0.00e+00 a 0 HE.5 HB2.5 18 6.805 0.862 1 T 2.071e+05 0.00e+00 a 0 HE.5 HB3.5 19 6.796 0.665 1 T 2.489e+05 0.00e+00 a 0 HE.5 HG3.5 20 7.997 1.557 1 T 1.126e+06 0.00e+00 a 0 H.8 HB.8 21 7.997 0.511 1 T 4.455e+05 0.00e+00 a 0 H.8 QD1.8 22 7.997 4.178 1 T 1.976e+05 0.00e+00 a 0 H.8 HA.8 23 8.358 4.262 1 T 1.991e+06 0.00e+00 a 0 H.13 HA2.13 24 8.353 3.683 1 T 4.165e+06 0.00e+00 a 0 H.13 HA3.13 26 1.783 3.511 1 T 2.078e+06 0.00e+00 a 0 HG3.7 HD2.7 27 1.676 3.511 1 T 4.138e+05 0.00e+00 a 0 HB3.7 HD2.7 29 1.783 3.391 1 T 7.430e+05 0.00e+00 a 0 HG3.7 HD3.7 30 1.680 3.391 1 T 7.067e+05 0.00e+00 a 0 HB3.7 HD3.7 32 1.783 3.983 1 T 6.899e+05 0.00e+00 a 0 HG3.7 HA.7 33 1.685 3.979 1 T 9.302e+05 0.00e+00 a 0 HB3.7 HA.7 34 3.507 3.992 1 T 2.392e+05 0.00e+00 a 0 HD2.7 HA.7 35 3.392 3.987 1 T 2.597e+05 0.00e+00 a 0 HD3.7 HA.7 36 2.375 3.970 1 T 4.637e+05 0.00e+00 a 0 HB2.11 HD3.11 37 2.109 3.962 1 T 2.489e+06 0.00e+00 a 0 HG2.11 HD3.11 38 2.019 3.970 1 T 1.371e+06 0.00e+00 a 0 HG3.11 HD3.11 39 1.925 3.962 1 T 2.182e+06 0.00e+00 a 0 HB3.11 HD3.11 40 2.380 4.326 1 T 1.871e+06 0.00e+00 a 0 HB2.11 HA.11 41 2.118 4.322 1 T 3.790e+05 0.00e+00 a 0 HG2.11 HA.11 42 2.006 4.322 1 T 5.012e+05 0.00e+00 a 0 HG3.11 HA.11 43 1.912 4.326 1 T 1.068e+06 0.00e+00 a 0 HB3.11 HA.11 44 3.971 4.322 1 T 6.602e+05 0.00e+00 a 0 HD3.11 HA.11 45 8.058 0.668 1 T 4.502e+05 0.00e+00 a 0 H.6 HG2.5 46 8.054 0.868 1 T 1.154e+06 0.00e+00 a 0 H.6 HB3.5 47 8.063 1.026 1 T 3.241e+05 0.00e+00 a 0 H.6 HB2.5 48 8.054 4.137 1 T 3.496e+06 0.00e+00 a 0 H.6 HA.5 49 8.063 4.541 1 T 3.702e+06 0.00e+00 a 0 H.6 HA.6 52 8.328 4.722 1 T -4.174e+05 0.00e+00 a 0 H.3 HA.3 53 1.302 4.414 1 T 4.552e+06 0.00e+00 a 0 QG2.2 HB.2 54 1.292 4.298 1 T 2.494e+06 0.00e+00 a 0 QG2.2 HA.2 55 4.288 4.419 1 T 2.040e+06 0.00e+00 a 0 HA.2 HB.2 56 3.150 4.535 1 T 8.827e+05 0.00e+00 a 0 HB2.6 HA.6 57 3.039 4.535 1 T 2.180e+06 0.00e+00 a 0 HB3.6 HA.6 58 8.634 2.854 1 T 4.247e+06 0.00e+00 a 0 H.4 HB2.4 59 8.644 5.167 1 T 1.023e+06 0.00e+00 a 0 H.4 HA.4 60 2.859 5.167 1 T 1.607e+06 0.00e+00 a 0 HB2.4 HA.4 61 1.029 4.136 1 T 4.424e+05 0.00e+00 a 0 HB2.5 HA.5 62 0.867 4.136 1 T 1.082e+06 0.00e+00 a 0 HB3.5 HA.5 63 0.672 4.127 1 T 1.390e+06 0.00e+00 a 0 HG2.5 HA.5 64 1.038 2.701 1 T 1.077e+06 0.00e+00 a 0 HB2.5 HD2.5 65 0.867 2.701 1 T 9.259e+05 0.00e+00 a 0 HB3.5 HD2.5 66 0.667 2.701 1 T 1.174e+06 0.00e+00 a 0 HG3.5 HD2.5 67 8.065 3.165 1 T 7.871e+05 0.00e+00 a 0 H.6 HB2.6 68 8.055 3.044 1 T 3.963e+05 0.00e+00 a 0 H.6 HB3.6 70 7.995 1.911 1 T 4.700e+05 0.00e+00 a 0 H.8 HB2.7 71 7.999 1.675 1 T 5.198e+05 0.00e+00 a 0 H.8 HB3.7 72 8.058 3.386 1 T 8.604e+05 0.00e+00 a 0 H.6 HD3.7 73 8.054 3.513 1 T 1.900e+06 0.00e+00 a 0 H.6 HD2.7 74 7.999 3.990 1 T 7.233e+06 0.00e+00 a 0 H.8 HA.7 78 7.999 1.286 1 T 7.837e+05 0.00e+00 a 0 H.8 HG12.8 79 7.999 0.896 1 T 5.441e+05 0.00e+00 a 0 H.8 HG13.8 80 1.557 4.176 1 T 1.147e+06 0.00e+00 a 0 HB.8 HA.8 81 1.293 4.172 1 T 3.120e+05 0.00e+00 a 0 HG12.8 HA.8 82 0.891 4.176 1 T 6.954e+05 0.00e+00 a 0 HG13.8 HA.8 83 0.678 4.172 1 T 8.902e+05 0.00e+00 a 0 QG2.8 HA.8 84 0.492 4.172 1 T 7.774e+05 0.00e+00 a 0 QD1.8 HA.8 85 1.285 1.553 1 T 2.618e+06 0.00e+00 a 0 HG12.8 HB.8 86 0.891 1.561 1 T 1.531e+06 0.00e+00 a 0 HG13.8 HB.8 87 0.709 1.549 1 T 1.349e+06 0.00e+00 a 0 QG2.8 HB.8 88 0.524 1.557 1 T 1.652e+06 0.00e+00 a 0 QD1.8 HB.8 89 0.899 1.273 1 T 3.974e+06 0.00e+00 a 0 HG13.8 HG12.8 90 0.690 1.289 1 T 6.835e+06 0.00e+00 a 0 QG2.8 HG12.8 91 0.500 1.289 1 T 1.542e+06 0.00e+00 a 0 QD1.8 HG12.8 93 8.257 0.504 1 T 6.232e+05 0.00e+00 a 0 H.9 QD1.8 94 8.257 1.269 1 T 3.461e+05 0.00e+00 a 0 H.9 HG12.8 95 8.253 1.557 1 T 7.750e+05 0.00e+00 a 0 H.9 HB.8 96 8.249 4.177 1 T 7.067e+06 0.00e+00 a 0 H.9 HA.8 97 8.249 5.234 1 T 7.559e+05 0.00e+00 a 0 H.9 HA.9 99 8.253 2.796 1 T 1.134e+06 0.00e+00 a 0 H.9 HB2.9 100 8.249 2.729 1 T 2.032e+06 0.00e+00 a 0 H.9 HB3.9 101 2.800 5.234 1 T 1.757e+06 0.00e+00 a 0 HB2.9 HA.9 102 2.733 5.234 1 T 1.775e+06 0.00e+00 a 0 HB3.9 HA.9 103 8.828 2.810 1 T 1.406e+06 0.00e+00 a 0 H.10 HB2.9 104 8.824 2.735 1 T 4.968e+05 0.00e+00 a 0 H.10 HB3.9 105 8.824 2.976 1 T 3.704e+06 0.00e+00 a 0 H.10 HB3.10 106 8.824 3.299 1 T 7.527e+05 0.00e+00 a 0 H.10 HB2.10 107 8.820 5.232 1 T 7.585e+06 0.00e+00 a 0 H.10 HA.9 108 8.824 4.751 1 T 8.425e+05 0.00e+00 a 0 H.10 HA.10 109 8.639 2.995 1 T 1.199e+06 0.00e+00 a 0 H.4 HB2.3 110 8.631 2.834 1 T 2.576e+06 0.00e+00 a 0 H.4 HB3.3 111 3.295 4.759 1 T 1.958e+06 0.00e+00 a 0 HB2.10 HA.10 112 2.972 4.755 1 T 9.022e+05 0.00e+00 a 0 HB3.10 HA.10 113 3.511 4.534 1 T 1.380e+06 0.00e+00 a 0 HD2.7 HA.6 114 3.385 4.534 1 T 2.657e+06 0.00e+00 a 0 HD3.7 HA.6 115 3.973 4.763 1 T 8.518e+06 0.00e+00 a 0 HD2.11 HA.10 116 7.787 4.327 1 T 8.173e+05 0.00e+00 a 0 H.12 HA.11 117 7.791 3.957 1 T 8.066e+05 0.00e+00 a 0 H.12 HD3.11 118 7.791 1.921 1 T 8.104e+05 0.00e+00 a 0 H.12 HB3.11 119 7.795 3.093 1 T 5.636e+05 0.00e+00 a 0 H.12 HB2.12 120 7.787 2.730 1 T 2.015e+06 0.00e+00 a 0 H.12 HB3.12 121 7.791 4.469 1 T 1.595e+06 0.00e+00 a 0 H.12 HA.12 122 7.791 3.298 1 T 1.431e+06 0.00e+00 a 0 H.12 HB2.10 123 7.795 2.963 1 T 1.019e+06 0.00e+00 a 0 H.12 HB3.10 124 8.821 7.207 1 T 4.149e+05 0.00e+00 a 0 H.10 QD.10 125 7.200 3.293 1 T 1.514e+06 0.00e+00 a 0 QD.10 HB2.10 126 7.196 2.982 1 T 2.314e+06 0.00e+00 a 0 QD.10 HB3.10 127 7.196 4.765 1 T 7.351e+05 0.00e+00 a 0 QD.10 HA.10 128 7.089 3.167 1 T 1.472e+06 0.00e+00 a 0 HD1.6 HB2.6 129 7.081 3.045 1 T 1.302e+06 0.00e+00 a 0 HD1.6 HB3.6 130 7.531 3.159 1 T 1.480e+06 0.00e+00 a 0 HE3.6 HB2.6 131 7.531 3.041 1 T 5.916e+05 0.00e+00 a 0 HE3.6 HB3.6 132 2.732 4.469 1 T 1.633e+06 0.00e+00 a 0 HB3.12 HA.12 133 3.087 4.477 1 T 1.126e+06 0.00e+00 a 0 HB2.12 HA.12 134 8.350 4.469 1 T 1.314e+06 0.00e+00 a 0 H.13 HA.12 135 8.354 3.096 1 T 3.271e+05 0.00e+00 a 0 H.13 HB2.12 136 8.350 2.729 1 T 3.350e+05 0.00e+00 a 0 H.13 HB3.12 137 3.671 4.268 1 T 6.950e+06 0.00e+00 a 0 HA3.13 HA2.13 138 7.673 3.672 1 T 6.051e+05 0.00e+00 a 0 H.14 HA3.13 139 7.677 4.260 1 T 8.943e+05 0.00e+00 a 0 H.14 HA2.13 140 1.879 4.354 1 T 1.089e+06 0.00e+00 a 0 HB2.14 HA.14 141 1.508 4.358 1 T 1.014e+06 0.00e+00 a 0 HG2.14 HA.14 142 1.891 3.096 1 T 6.216e+05 0.00e+00 a 0 HB2.14 HD3.14 143 1.788 3.096 1 T 7.731e+05 0.00e+00 a 0 HB3.14 HD2.14 144 1.504 3.096 1 T 4.354e+06 0.00e+00 a 0 HG2.14 HD3.14 145 1.800 4.343 1 T 1.425e+06 0.00e+00 a 0 HB3.14 HA.14 146 8.643 4.729 1 T 1.095e+06 0.00e+00 a 0 H.4 HA.3 147 7.200 3.976 1 T 1.187e+06 0.00e+00 a 0 QD.10 HD3.11 148 8.355 5.693 1 T 1.515e+06 0.00e+00 a 0 H.1 HA.1 149 8.362 2.916 1 T 2.415e+06 0.00e+00 a 0 H.1 HB2.1 150 8.366 2.798 1 T 6.418e+05 0.00e+00 a 0 H.1 HB3.1 151 2.927 5.685 1 T 1.694e+06 0.00e+00 a 0 HB2.1 HA.1 152 2.800 5.689 1 T 1.887e+06 0.00e+00 a 0 HB3.1 HA.1 153 8.939 2.920 1 T 3.685e+05 0.00e+00 a 0 H.2 HB2.1 154 8.947 2.798 1 T 1.523e+06 0.00e+00 a 0 H.2 HB3.1 155 8.947 5.685 1 T 6.431e+06 0.00e+00 a 0 H.2 HA.1 156 8.825 5.685 1 T 1.024e+06 0.00e+00 a 0 H.10 HA.1 157 8.367 4.348 1 T 7.829e+06 0.00e+00 a 0 H.1 HA.14 159 7.144 5.179 1 T 1.199e+06 0.00e+00 a 0 QD.4 HA.4 160 7.148 2.864 1 T 4.756e+06 0.00e+00 a 0 QD.4 HB2.4 161 7.235 2.856 1 T 8.285e+05 0.00e+00 a 0 QE.4 HB2.4 162 7.231 7.147 1 T 2.535e+07 0.00e+00 a 0 - QD.4 163 9.965 7.387 1 T 5.017e+05 0.00e+00 a 0 HE1.6 HZ2.6 164 7.539 7.055 1 T 6.512e+06 0.00e+00 a 0 HE3.6 HZ3.6 165 8.943 8.006 1 T 1.621e+06 0.00e+00 a 0 H.2 H.8 166 8.351 7.795 1 T 1.510e+06 0.00e+00 a 0 H.13 H.12 167 8.347 7.669 1 T 1.751e+06 0.00e+00 a 0 H.1 H.14 168 5.681 5.234 1 T 4.363e+06 0.00e+00 a 0 HA.1 HA.9 169 5.227 5.683 1 T 5.402e+06 0.00e+00 a 0 HA.9 HA.1 170 5.669 2.924 1 T 1.805e+06 0.00e+00 a 0 HA.1 HB2.1 171 5.673 2.806 1 T 1.930e+06 0.00e+00 a 0 HA.1 HB3.1 172 2.977 3.299 1 T 1.833e+07 0.00e+00 a 0 HB3.10 HB2.10 173 2.732 3.078 1 T -2.964e+06 0.00e+00 a 0 HB3.12 HB2.12 174 2.128 2.372 1 T 2.667e+06 0.00e+00 a 0 HG2.11 HB2.11 175 2.010 2.372 1 T 2.438e+06 0.00e+00 a 0 HG3.11 HB2.11 176 1.912 2.368 1 T 7.674e+06 0.00e+00 a 0 HB3.11 HB2.11 177 5.173 4.285 1 T 6.219e+05 0.00e+00 a 0 HA.4 - 178 4.273 5.173 1 T 7.401e+05 0.00e+00 a 0 - HA.4 179 5.173 2.885 1 T 1.455e+06 0.00e+00 a 0 HA.4 HB2.4 180 8.363 1.512 1 T 4.465e+05 0.00e+00 a 0 H.1 HG3.14 181 8.367 1.793 1 T 7.549e+05 0.00e+00 a 0 H.1 HB3.14 182 8.371 1.870 1 T 4.169e+05 0.00e+00 a 0 H.1 HB2.14 184 7.531 1.054 1 T 2.502e+05 0.00e+00 a 0 HE3.6 HB2.5 185 7.523 0.873 1 T 2.096e+05 0.00e+00 a 0 HE3.6 HB3.5 186 8.250 0.897 1 T 2.036e+05 0.00e+00 a 0 H.9 HG13.8 188 7.201 1.886 1 T 6.487e+05 0.00e+00 a 0 QD.10 HB2.14 189 7.209 1.805 1 T 4.141e+05 0.00e+00 a 0 QD.10 HB3.14 190 4.174 1.560 1 T 1.433e+06 0.00e+00 a 0 HA.8 HB.8 191 4.178 1.286 1 T 4.943e+05 0.00e+00 a 0 HA.8 HG12.8 192 4.182 0.896 1 T 3.906e+05 0.00e+00 a 0 HA.8 HG13.8 193 4.182 0.687 1 T 3.124e+05 0.00e+00 a 0 HA.8 QG2.8 194 4.182 0.506 1 T 8.090e+05 0.00e+00 a 0 HA.8 QD1.8 196 8.828 3.989 1 T 3.253e+05 0.00e+00 a 0 - - 197 8.327 4.295 1 T 5.948e+06 0.00e+00 a 0 H.3 HA.2 198 8.330 4.413 1 T 3.976e+06 0.00e+00 a 0 H.3 HB.2 199 7.530 4.537 1 T 9.279e+05 0.00e+00 a 0 HE3.6 HA.6 200 7.085 4.537 1 T 8.215e+05 0.00e+00 a 0 HD1.6 HA.6 201 8.948 5.238 1 T 5.720e+05 0.00e+00 a 0 H.2 HA.9 202 7.676 2.979 1 T 7.076e+05 0.00e+00 a 0 - - 203 7.530 2.753 1 T 3.277e+05 0.00e+00 a 0 HE3.6 QN.5 204 8.332 1.295 1 T 5.761e+05 0.00e+00 a 0 H.3 QG2.2 205 8.950 0.502 1 T 1.968e+05 0.00e+00 a 0 H.2 QD1.8 206 8.950 1.557 1 T 1.466e+05 0.00e+00 a 0 H.2 HB.8 207 3.298 3.963 1 T 3.780e+06 0.00e+00 a 0 HB2.10 HD2.11 208 3.509 4.144 1 T 6.167e+05 0.00e+00 a 0 HD2.7 HA.5 209 3.386 4.144 1 T 2.379e+05 0.00e+00 a 0 HD3.7 HA.5 210 1.919 3.989 1 T 2.558e+06 0.00e+00 a 0 HB2.7 HA.7 211 1.885 3.989 1 T 1.323e+06 0.00e+00 a 0 HG2.7 HA.7 212 1.917 3.513 1 T 9.533e+05 0.00e+00 a 0 HB2.7 HD2.7 213 1.887 3.513 1 T 2.062e+06 0.00e+00 a 0 HG2.7 HD2.7 214 1.921 3.389 1 T 1.140e+06 0.00e+00 a 0 HB2.7 HD3.7 215 1.890 3.389 1 T 1.520e+06 0.00e+00 a 0 HG2.7 HD3.7 216 7.198 1.512 1 T 3.723e+05 0.00e+00 a 0 QD.10 HG3.14 219 3.393 3.516 1 T 2.373e+07 0.00e+00 a 0 HD3.7 HD2.7 220 7.149 2.758 1 T 1.331e+06 0.00e+00 a 0 QD.4 QN.5 221 8.060 2.754 1 T 1.029e+06 0.00e+00 a 0 H.6 QN.5 222 5.171 2.754 1 T 3.752e+06 0.00e+00 a 0 HA.4 QN.5 223 2.746 5.165 1 T 8.056e+06 0.00e+00 a 0 QN.5 HA.4 224 1.033 2.750 1 T 2.067e+06 0.00e+00 a 0 HB2.5 QN.5 225 0.875 2.742 1 T 1.491e+06 0.00e+00 a 0 HB3.5 QN.5 226 0.663 2.739 1 T 1.598e+06 0.00e+00 a 0 HG3.5 QN.5 227 2.851 4.718 1 T 2.138e+05 0.00e+00 a 0 HB3.3 HA.3 228 2.993 4.718 1 T 7.596e+05 0.00e+00 a 0 HB2.3 HA.3 229 8.329 2.996 1 T 6.758e+05 0.00e+00 a 0 H.3 HB2.3 230 8.329 2.851 1 T 1.600e+06 0.00e+00 a 0 H.3 HB3.3 231 2.848 2.996 1 T 3.366e+07 0.00e+00 a 0 HB3.3 HB2.3 ; 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 . . H 1 H . . 11.9705 ppm . . . 4.76 . . 30382 1 2 . . C 13 C . . 100.00 ppm . . . 4.76 . . 30382 1 2 . . N 15 HN . . 35.00 ppm . . . 4.76 . . 30382 1 stop_ save_