######################### # 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 30915 _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 '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 1H #INAME 2 1H 1 5.058 8.162 1 U 3.695e+04 0.00e+00 e 0 41 39 0 2 2.078 8.162 1 U 5.587e+04 0.00e+00 e 0 44 39 0 3 1.653 8.162 1 U 1.007e+04 0.00e+00 e 0 47 39 0 4 0.903 8.162 1 U 4.798e+03 0.00e+00 e 0 48 39 0 5 2.851 7.511 1 U 5.233e+03 0.00e+00 e 0 142 138 0 6 2.647 7.511 1 U 3.264e+04 0.00e+00 e 0 143 138 0 7 5.376 7.511 1 U 7.663e+03 0.00e+00 e 0 140 138 0 8 4.819 7.226 1 U 1.131e+04 0.00e+00 e 0 125 123 0 9 2.795 7.226 1 U 6.049e+04 0.00e+00 e 0 127 123 0 10 2.977 7.226 1 U 1.114e+04 0.00e+00 e 0 128 123 0 11 4.819 7.511 1 U 2.414e+03 0.00e+00 e 0 125 138 0 12 4.329 7.341 1 U 7.973e+04 0.00e+00 e 0 95 93 0 13 3.255 7.341 1 U 4.708e+04 0.00e+00 e 0 99 93 0 14 4.146 8.624 1 U 2.082e+04 0.00e+00 e 0 105 103 0 15 4.329 8.624 1 U 4.180e+04 0.00e+00 e 0 95 103 0 16 1.478 8.624 1 U 5.287e+04 0.00e+00 e 0 106 103 0 17 1.410 8.056 1 U 8.342e+04 0.00e+00 e 0 116 113 0 18 1.478 8.056 1 U 3.264e+04 0.00e+00 e 0 106 113 0 19 1.410 7.226 1 U 2.494e+04 0.00e+00 e 0 116 123 0 20 4.146 8.056 1 U 6.973e+03 0.00e+00 e 0 105 113 0 21 4.025 8.056 1 U 3.855e+04 0.00e+00 e 0 115 113 0 22 4.025 7.226 1 U 6.380e+03 0.00e+00 e 0 115 123 0 25 2.896 7.606 1 U 6.143e+03 0.00e+00 e 0 186 181 0 26 3.145 7.606 1 U 7.021e+03 0.00e+00 e 0 185 181 0 27 4.519 7.606 1 U 5.193e+03 0.00e+00 e 0 183 181 0 28 4.483 8.491 1 U 1.095e+04 0.00e+00 e 0 20 18 0 29 2.708 8.491 1 U 1.845e+04 0.00e+00 e 0 23 18 0 30 4.504 7.953 1 U 3.785e+03 0.00e+00 e 0 30 28 0 31 4.013 7.953 1 U 4.074e+04 0.00e+00 e 0 34 28 0 32 2.708 7.953 1 U 1.665e+04 0.00e+00 e 0 23 28 0 33 4.483 7.953 1 U 6.573e+03 0.00e+00 e 0 20 28 0 34 4.504 8.162 1 U 2.423e+04 0.00e+00 e 0 30 39 0 35 5.058 4.245 1 U 9.856e+04 0.00e+00 e 0 41 73 0 36 4.245 3.849 1 U 4.000e+05 0.00e+00 e 0 73 72 0 37 4.245 2.239 1 U 5.759e+04 0.00e+00 e 0 73 69 0 38 4.245 2.343 1 U 9.258e+03 0.00e+00 e 0 73 65 0 39 4.245 2.099 1 U 2.922e+04 0.00e+00 e 0 73 66 0 40 3.849 2.099 1 U 2.634e+04 0.00e+00 e 0 72 66 0 41 3.849 2.343 1 U 9.017e+03 0.00e+00 e 0 72 65 0 42 3.849 2.239 1 U 8.382e+04 0.00e+00 e 0 72 69 0 43 5.058 3.849 1 U 8.501e+04 0.00e+00 e 0 41 72 0 44 4.392 7.341 1 U 1.279e+04 0.00e+00 e 0 79 93 0 45 4.406 3.709 1 U 2.326e+04 0.00e+00 e 0 63 89 0 46 4.245 3.709 1 U 5.917e+03 0.00e+00 e 0 73 89 0 47 4.392 3.397 1 U 1.685e+04 0.00e+00 e 0 79 88 0 48 3.709 3.397 1 U 3.993e+05 0.00e+00 e 0 89 88 0 49 3.397 2.306 1 U 9.575e+03 0.00e+00 e 0 88 81 0 50 3.397 2.017 1 U 2.211e+04 0.00e+00 e 0 88 86 0 51 3.709 2.017 1 U 3.136e+04 0.00e+00 e 0 89 86 0 52 3.709 2.343 1 U 3.077e+04 0.00e+00 e 0 89 65 0 53 3.709 2.306 1 U 9.891e+03 0.00e+00 e 0 89 81 0 54 4.392 2.306 1 U 8.698e+04 0.00e+00 e 0 79 81 0 55 4.392 1.822 1 U 1.014e+04 0.00e+00 e 0 79 82 0 56 4.406 2.239 1 U 4.629e+04 0.00e+00 e 0 63 69 0 57 4.404 2.049 1 U 1.583e+04 0.00e+00 e 0 155 157 0 58 3.397 7.341 1 U 3.664e+04 0.00e+00 e 0 88 93 0 59 3.709 7.341 1 U 5.473e+03 0.00e+00 e 0 89 93 0 60 3.413 7.511 1 U 2.085e+04 0.00e+00 e 0 164 138 0 61 2.078 7.341 1 U 1.272e+04 0.00e+00 e 0 44 93 0 62 2.017 7.341 1 U 1.562e+04 0.00e+00 e 0 86 93 0 63 4.245 8.162 1 U 6.719e+03 0.00e+00 e 0 73 39 0 64 4.441 8.565 1 U 3.650e+02 0.00e+00 e 0 171 169 0 66 2.633 8.565 1 U 1.133e+04 0.00e+00 e 0 175 169 0 67 4.406 3.397 1 U 5.531e+04 0.00e+00 e 0 63 88 0 68 3.772 3.413 1 U 1.265e+05 0.00e+00 e 0 165 164 0 69 3.413 2.252 1 U 2.690e+04 0.00e+00 e 0 164 158 0 70 3.772 2.252 1 U 1.181e+04 0.00e+00 e 0 165 158 0 71 4.404 2.252 1 U 4.836e+04 0.00e+00 e 0 155 158 0 72 4.404 2.015 1 U 1.558e+04 0.00e+00 e 0 155 163 0 73 3.397 2.065 1 U 3.530e+04 0.00e+00 e 0 88 85 0 74 3.772 2.049 1 U 1.477e+04 0.00e+00 e 0 165 157 0 75 4.404 8.565 1 U 1.333e+03 0.00e+00 e 0 155 169 0 76 2.757 8.001 1 U 9.371e+04 0.00e+00 e 0 210 205 0 77 3.299 8.001 1 U 2.589e+04 0.00e+00 e 0 209 205 0 78 4.747 8.001 1 U 1.550e+04 0.00e+00 e 0 207 205 0 79 5.376 3.772 1 U 5.416e+04 0.00e+00 e 0 140 165 0 80 4.406 2.052 1 U 8.670e+03 0.00e+00 e 0 63 70 0 81 5.376 3.413 1 U 3.306e+04 0.00e+00 e 0 140 164 0 82 4.406 2.343 1 U 1.194e+05 0.00e+00 e 0 63 65 0 83 4.406 2.099 1 U 1.945e+04 0.00e+00 e 0 63 66 0 84 4.245 2.052 1 U 1.132e+04 0.00e+00 e 0 73 70 0 85 3.849 2.052 1 U 4.184e+03 0.00e+00 e 0 72 70 0 86 4.245 3.397 1 U 3.262e+03 0.00e+00 e 0 73 88 0 87 3.709 1.822 1 U 2.430e+04 0.00e+00 e 0 89 82 0 88 1.822 7.341 1 U 1.701e+04 0.00e+00 e 0 82 93 0 89 3.772 2.015 1 U 1.981e+04 0.00e+00 e 0 165 163 0 90 0.942 8.162 1 U 3.700e+03 0.00e+00 e 0 49 39 0 91 1.621 8.162 1 U 3.056e+04 0.00e+00 e 0 43 39 0 92 5.376 7.706 1 U 3.255e+03 0.00e+00 e 0 140 148 0 93 2.977 7.706 1 U 1.033e+04 0.00e+00 e 0 128 148 0 94 2.795 7.706 1 U 2.361e+04 0.00e+00 e 0 127 148 0 95 2.795 6.852 1 U 1.124e+04 0.00e+00 e 0 127 134 0 96 2.795 7.511 1 U 2.872e+03 0.00e+00 e 0 127 138 0 97 2.647 7.706 1 U 8.869e+04 0.00e+00 e 0 143 148 0 98 2.850 7.706 1 U 1.211e+04 0.00e+00 e 0 142 148 0 99 4.329 7.706 1 U 1.535e+04 0.00e+00 e 0 95 148 0 100 2.757 7.294 3 U 7.295e+03 0.00e+00 e 0 210 215 0 101 2.757 7.172 3 U 3.787e+04 0.00e+00 e 0 0 0 0 102 3.299 7.172 3 U 4.742e+03 0.00e+00 e 0 209 0 0 103 3.299 7.294 3 U 6.061e+03 0.00e+00 e 0 209 215 0 104 3.255 8.624 1 U 6.709e+03 0.00e+00 e 0 99 103 0 105 4.406 8.624 1 U 9.710e+03 0.00e+00 e 0 63 103 0 106 4.417 8.491 1 U 3.238e+03 0.00e+00 e 0 10 18 0 107 4.013 8.162 1 U 1.458e+04 0.00e+00 e 0 34 39 0 108 4.329 8.162 4 U 8.399e+03 0.00e+00 e 0 0 0 0 109 4.406 8.056 1 U 1.880e+04 0.00e+00 e 0 63 113 0 110 4.404 8.001 1 U 1.681e+04 0.00e+00 e 0 155 205 0 111 1.478 7.341 1 U 4.758e+03 0.00e+00 e 0 106 93 0 112 2.647 7.171 1 U 2.509e+04 0.00e+00 e 0 143 0 0 113 2.849 7.171 1 U 4.078e+04 0.00e+00 e 0 142 0 0 114 2.647 8.001 1 U 8.342e+03 0.00e+00 e 0 143 205 0 115 2.851 8.001 1 U 2.028e+04 0.00e+00 e 0 142 205 0 116 2.896 7.171 1 U 1.758e+04 0.00e+00 e 0 186 188 0 117 3.145 7.171 1 U 1.189e+04 0.00e+00 e 0 185 188 0 118 4.519 7.171 1 U 1.707e+04 0.00e+00 e 0 183 188 0 119 3.709 2.239 1 U 2.449e+04 0.00e+00 e 0 89 69 0 121 4.483 3.309 1 U 9.009e+04 0.00e+00 e 0 20 22 0 122 4.483 2.707 1 U 2.921e+04 0.00e+00 e 0 20 23 0 123 3.309 2.708 1 U 3.676e+05 0.00e+00 e 0 22 23 0 124 2.757 8.491 1 U 7.371e+03 0.00e+00 e 0 13 18 0 125 4.504 4.013 1 U 1.239e+05 0.00e+00 e 0 30 34 0 126 5.058 2.078 1 U 3.113e+04 0.00e+00 e 0 41 44 0 127 5.058 1.621 1 U 4.542e+04 0.00e+00 e 0 41 43 0 128 2.078 1.653 1 U 6.306e+04 0.00e+00 e 0 44 47 0 129 2.078 1.621 1 U 2.881e+05 0.00e+00 e 0 44 43 0 130 5.058 0.903 1 U 4.934e+04 0.00e+00 e 0 41 48 0 131 2.078 0.942 1 U 3.303e+04 0.00e+00 e 0 44 49 0 132 2.078 0.903 1 U 1.290e+04 0.00e+00 e 0 44 48 0 133 1.653 0.942 1 U 7.341e+04 0.00e+00 e 0 47 49 0 134 1.621 0.942 1 U 5.510e+04 0.00e+00 e 0 43 49 0 135 1.621 0.903 1 U 2.248e+04 0.00e+00 e 0 43 48 0 136 1.653 0.903 1 U 2.902e+04 0.00e+00 e 0 47 48 0 137 1.653 1.621 1 U 2.659e+05 0.00e+00 e 0 47 43 0 138 2.343 2.239 1 U 5.009e+04 0.00e+00 e 0 65 69 0 139 2.343 2.099 1 U 1.102e+05 0.00e+00 e 0 65 66 0 140 2.343 2.052 1 U 5.073e+04 0.00e+00 e 0 65 70 0 141 2.252 2.049 1 U 2.817e+05 0.00e+00 e 0 158 157 0 142 2.239 2.099 1 U 7.194e+04 0.00e+00 e 0 69 66 0 143 2.099 2.052 1 U 2.383e+05 0.00e+00 e 0 66 70 0 144 3.709 2.099 1 U 4.648e+04 0.00e+00 e 0 89 66 0 145 2.065 1.822 1 U 1.238e+03 0.00e+00 e 0 85 82 0 146 2.306 1.822 1 U 2.032e+05 0.00e+00 e 0 81 82 0 147 2.306 2.017 1 U 8.544e+04 0.00e+00 e 0 81 86 0 148 2.065 2.017 1 U 2.814e+05 0.00e+00 e 0 85 86 0 149 2.306 2.065 1 U 1.369e+04 0.00e+00 e 0 81 85 0 150 2.017 1.822 1 U 4.000e+04 0.00e+00 e 0 86 82 0 152 4.329 3.255 1 U 5.897e+05 0.00e+00 e 0 95 99 0 153 4.146 1.478 1 U 1.339e+05 0.00e+00 e 0 105 106 0 154 4.025 1.410 1 U 1.847e+05 0.00e+00 e 0 115 116 0 155 4.819 2.977 1 U 2.114e+04 0.00e+00 e 0 125 128 0 156 4.819 2.795 1 U 2.308e+04 0.00e+00 e 0 125 127 0 157 2.647 5.376 1 U 1.432e+04 0.00e+00 e 0 143 140 0 158 2.851 5.376 1 U 2.290e+04 0.00e+00 e 0 142 140 0 159 3.413 5.376 1 U 1.144e+04 0.00e+00 e 0 164 140 0 160 5.376 2.851 1 U 5.239e+04 0.00e+00 e 0 140 142 0 161 5.376 2.647 1 U 3.963e+04 0.00e+00 e 0 140 143 0 162 3.772 5.376 1 U 3.542e+04 0.00e+00 e 0 165 140 0 163 2.049 2.015 1 U 4.320e+05 0.00e+00 e 0 157 163 0 164 4.441 2.633 1 U 7.662e+04 0.00e+00 e 0 171 175 0 166 4.517 8.001 1 U 7.371e+03 0.00e+00 e 0 183 205 0 167 4.747 3.299 1 U 3.995e+04 0.00e+00 e 0 207 209 0 168 4.747 2.757 1 U 1.061e+04 0.00e+00 e 0 207 210 0 169 3.299 2.757 1 U 3.014e+05 0.00e+00 e 0 209 210 0 170 2.977 2.795 1 U 5.537e+05 0.00e+00 e 0 128 127 0 171 2.851 2.647 1 U 4.387e+05 0.00e+00 e 0 142 143 0 173 7.294 8.001 3 U 3.745e+04 0.00e+00 e 0 0 0 0 174 7.606 8.001 1 U 7.274e+04 0.00e+00 e 0 181 205 0 175 2.850 7.598 1 U 1.635e+04 0.00e+00 e 0 142 149 0 176 7.226 8.056 1 U 3.928e+04 0.00e+00 e 0 123 113 0 177 7.341 8.056 1 U 3.697e+03 0.00e+00 e 0 93 113 0 178 7.341 8.624 1 U 5.752e+04 0.00e+00 e 0 93 103 0 179 8.056 8.624 1 U 2.132e+04 0.00e+00 e 0 113 103 0 180 7.953 8.162 1 U 2.194e+04 0.00e+00 e 0 28 39 0 181 8.491 7.953 1 U 6.496e+03 0.00e+00 e 0 18 28 0 182 7.226 7.511 1 U 3.458e+04 0.00e+00 e 0 123 138 0 183 7.511 7.706 1 U 1.008e+05 0.00e+00 e 0 138 148 0 184 4.441 7.294 3 U 3.190e+03 0.00e+00 e 0 171 214 0 185 2.896 8.001 1 U 1.260e+04 0.00e+00 e 0 186 205 0 186 4.406 1.478 1 U 7.468e+04 0.00e+00 e 0 63 106 0 187 4.483 1.478 1 U 5.418e+04 0.00e+00 e 0 20 106 0 188 4.483 8.624 1 U 5.690e+03 0.00e+00 e 0 20 103 0 190 4.392 1.410 1 U 4.651e+04 0.00e+00 e 0 79 116 0 191 3.299 1.478 1 U 5.411e+04 0.00e+00 e 0 209 106 0 192 2.757 1.478 1 U 2.933e+04 0.00e+00 e 0 210 106 0 193 4.146 2.757 1 U 1.746e+04 0.00e+00 e 0 105 210 0 194 4.146 3.299 1 U 1.890e+04 0.00e+00 e 0 105 209 0 195 4.483 4.146 1 U 1.666e+04 0.00e+00 e 0 0 0 0 196 1.621 7.341 1 U 1.726e+04 0.00e+00 e 0 43 93 0 197 4.329 1.621 1 U 2.542e+04 0.00e+00 e 0 0 0 0 198 2.647 7.598 1 U 1.481e+04 0.00e+00 e 0 143 149 0 199 2.239 2.052 1 U 9.585e+04 0.00e+00 e 0 69 70 0 200 4.329 2.795 1 U 1.312e+04 0.00e+00 e 0 95 127 0 201 1.478 8.160 1 U 6.148e+03 0.00e+00 e 0 106 39 0 202 3.309 8.491 1 U 4.302e+03 0.00e+00 e 0 22 18 0 203 4.329 7.226 1 U 7.452e+03 0.00e+00 e 0 95 123 0 204 4.146 7.708 1 U 2.937e+03 0.00e+00 e 0 105 148 0 205 3.404 2.770 4 U 1.851e+05 0.00e+00 e 0 0 0 0 206 4.329 2.078 3 U 4.305e+04 0.00e+00 e 0 0 0 0 207 4.329 2.977 1 U 5.115e+03 0.00e+00 e 0 95 128 0 208 3.397 1.621 1 U 2.317e+04 0.00e+00 e 0 88 43 0 209 3.397 2.343 1 U 4.378e+03 0.00e+00 e 0 88 65 0 210 3.849 1.620 1 U 1.059e+04 0.00e+00 e 0 72 43 0 211 3.709 2.065 1 U 4.291e+04 0.00e+00 e 0 89 85 0 212 3.397 2.099 1 U 7.539e+03 0.00e+00 e 0 88 66 0 213 3.413 2.049 1 U 2.413e+04 0.00e+00 e 0 164 157 0 214 3.413 2.015 1 U 8.491e+03 0.00e+00 e 0 164 163 0 215 4.404 2.757 1 U 2.343e+04 0.00e+00 e 0 155 210 0 216 6.852 7.629 1 U 3.954e+05 0.00e+00 e 0 134 133 0 218 7.139 7.171 1 U 3.728e+05 0.00e+00 e 0 189 188 0 220 3.849 0.942 1 U 1.130e+04 0.00e+00 e 0 72 49 0 221 3.255 0.942 1 U 3.603e+03 0.00e+00 e 0 99 49 0 222 3.413 0.946 4 U 8.239e+03 0.00e+00 e 0 0 0 0 223 3.255 0.903 1 U 9.438e+03 0.00e+00 e 0 99 48 0 224 4.428 0.943 4 U 1.488e+04 0.00e+00 e 0 0 0 0 225 3.858 0.909 3 U 9.128e+03 0.00e+00 e 0 72 49 0 226 4.417 7.953 1 U 2.406e+03 0.00e+00 e 0 0 0 0 227 4.424 8.162 1 U 5.693e+03 0.00e+00 e 0 0 0 0 228 0.918 7.341 1 U 1.803e+03 0.00e+00 e 0 0 0 0 229 2.970 7.512 1 U 2.292e+03 0.00e+00 e 0 0 0 0 230 3.771 7.511 1 U 2.146e+03 0.00e+00 e 0 0 0 0 231 4.132 7.514 1 U 3.368e+03 0.00e+00 e 0 0 0 0 232 1.468 7.513 1 U 5.140e+02 0.00e+00 e 0 0 0 0 233 4.400 7.293 1 U 5.749e+03 0.00e+00 e 0 0 0 0 234 4.445 7.608 1 U 3.360e+03 0.00e+00 e 0 171 181 0 235 3.393 7.171 1 U 8.394e+03 0.00e+00 e 0 0 0 0 236 3.139 8.001 1 U 6.804e+03 0.00e+00 e 0 185 205 0 237 3.300 7.312 1 U 1.612e+03 0.00e+00 e 0 0 0 0 238 2.754 7.313 1 U 8.430e+02 0.00e+00 e 0 0 0 0 239 4.410 7.311 1 U 2.272e+03 0.00e+00 e 0 0 0 0 240 4.754 7.312 1 U 4.005e+03 0.00e+00 e 0 207 215 0 241 4.754 7.295 1 U 9.813e+03 0.00e+00 e 0 207 214 0 242 7.507 8.055 1 U 2.972e+03 0.00e+00 e 0 0 0 0 243 4.328 0.943 1 U 1.093e+04 0.00e+00 e 0 0 0 0 ; 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 . . 9.9972 ppm . . . 4.695 . . 30915 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30915 1 stop_ save_