######################### # 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 30919 _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 H1 #INAME 2 H1 12 3.887 8.598 1 U 3.097e+05 0.00e+00 e 0 6 9 0 16 4.097 8.598 1 U 2.562e+05 0.00e+00 e 0 11 9 0 17 4.075 8.598 1 U 1.327e+05 0.00e+00 e 0 12 9 0 26 4.097 8.710 1 U 2.815e+05 0.00e+00 e 0 11 16 0 27 4.075 8.710 1 U 5.026e+05 0.00e+00 e 0 12 16 0 31 4.653 8.710 1 U 2.885e+05 0.00e+00 e 0 18 16 0 32 3.310 8.710 1 U 3.870e+05 0.00e+00 e 0 20 16 0 33 3.025 8.710 1 U 2.758e+05 0.00e+00 e 0 21 16 0 36 3.310 3.025 1 U 5.251e+06 0.00e+00 e 0 20 21 0 40 4.653 3.310 1 U 6.680e+05 0.00e+00 e 0 18 20 0 41 4.653 3.025 1 U 2.707e+05 0.00e+00 e 0 18 21 0 48 4.653 8.712 1 U 2.760e+05 0.00e+00 e 0 18 25 0 49 3.310 8.712 1 U 2.696e+05 0.00e+00 e 0 20 25 0 50 3.025 8.712 1 U 3.389e+05 0.00e+00 e 0 21 25 0 55 4.455 8.712 1 U 3.693e+05 0.00e+00 e 0 27 25 0 56 3.288 8.712 1 U 2.724e+05 0.00e+00 e 0 29 25 0 57 2.929 8.712 1 U 4.800e+05 0.00e+00 e 0 30 25 0 60 3.288 2.929 1 U 5.338e+06 0.00e+00 e 0 29 30 0 64 4.455 3.288 1 U 9.021e+05 0.00e+00 e 0 27 29 0 65 4.455 2.929 1 U 3.797e+05 0.00e+00 e 0 27 30 0 72 4.455 8.123 1 U 2.848e+05 0.00e+00 e 0 27 34 0 73 3.288 8.123 1 U 1.594e+05 0.00e+00 e 0 29 34 0 74 2.929 8.123 1 U 1.468e+05 0.00e+00 e 0 30 34 0 75 8.123 8.712 1 U 3.290e+05 0.00e+00 e 0 34 25 0 79 4.347 8.123 1 U 3.873e+05 0.00e+00 e 0 36 34 0 81 3.850 8.123 1 U 2.142e+05 0.00e+00 e 0 40 34 0 88 4.347 3.850 1 U 1.375e+06 0.00e+00 e 0 36 40 0 96 4.347 8.111 1 U 1.163e+05 0.00e+00 e 0 36 44 0 98 3.850 8.111 1 U 2.004e+05 0.00e+00 e 0 40 44 0 103 5.175 8.111 1 U 3.135e+05 0.00e+00 e 0 46 44 0 104 3.330 8.111 1 U 3.674e+05 0.00e+00 e 0 50 44 0 106 3.330 7.316 1 U 2.614e+05 0.00e+00 e 0 50 57 0 108 3.330 8.605 1 U 2.575e+04 0.00e+00 e 0 50 58 0 110 7.316 8.605 1 U 4.351e+04 0.00e+00 e 0 57 58 0 122 5.175 3.330 1 U 9.090e+05 0.00e+00 e 0 46 50 0 138 3.961 2.384 1 U 1.144e+05 0.00e+00 e 0 72 65 0 139 3.879 2.384 1 U 6.316e+04 0.00e+00 e 0 73 65 0 140 2.143 1.977 1 U 1.119e+06 0.00e+00 e 0 69 66 0 141 2.040 1.977 1 U 1.078e+06 0.00e+00 e 0 70 66 0 142 3.961 1.977 1 U 2.134e+05 0.00e+00 e 0 72 66 0 143 3.879 1.977 1 U 3.246e+05 0.00e+00 e 0 73 66 0 145 3.961 2.143 1 U 3.802e+05 0.00e+00 e 0 72 69 0 146 3.879 2.143 1 U 5.139e+05 0.00e+00 e 0 73 69 0 147 3.961 2.040 1 U 3.336e+05 0.00e+00 e 0 72 70 0 148 3.879 2.040 1 U 4.091e+05 0.00e+00 e 0 73 70 0 150 4.290 2.384 1 U 9.274e+05 0.00e+00 e 0 63 65 0 151 4.290 1.977 1 U 1.798e+05 0.00e+00 e 0 63 66 0 152 4.290 2.143 1 U 1.091e+05 0.00e+00 e 0 63 69 0 153 4.290 2.040 1 U 3.335e+05 0.00e+00 e 0 63 70 0 154 4.290 3.961 1 U 7.662e+04 0.00e+00 e 0 63 72 0 155 4.290 3.879 1 U 2.205e+04 0.00e+00 e 0 63 73 0 156 2.384 1.977 1 U 1.300e+06 0.00e+00 e 0 65 66 0 157 2.384 2.143 1 U 4.215e+05 0.00e+00 e 0 65 69 0 158 2.384 2.040 1 U 4.611e+05 0.00e+00 e 0 65 70 0 165 2.143 2.040 1 U 2.550e+06 0.00e+00 e 0 69 70 0 170 3.961 3.879 1 U 1.759e+06 0.00e+00 e 0 72 73 0 178 4.290 8.462 1 U 4.771e+04 0.00e+00 e 0 63 77 0 179 2.384 8.462 1 U 3.293e+03 0.00e+00 e 0 65 77 0 180 1.977 8.462 1 U 1.162e+05 0.00e+00 e 0 66 77 0 184 4.245 8.462 1 U 1.013e+05 0.00e+00 e 0 79 77 0 185 1.381 8.462 1 U 2.774e+05 0.00e+00 e 0 80 77 0 189 4.245 1.381 1 U 3.203e+06 0.00e+00 e 0 79 80 0 194 4.245 7.836 1 U 1.597e+05 0.00e+00 e 0 79 87 0 195 1.381 7.836 1 U 1.366e+05 0.00e+00 e 0 80 87 0 196 7.836 8.462 1 U 1.059e+05 0.00e+00 e 0 87 77 0 199 4.488 7.836 1 U 7.720e+04 0.00e+00 e 0 89 87 0 200 3.791 7.836 1 U 5.331e+04 0.00e+00 e 0 91 87 0 201 3.218 7.836 1 U 2.280e+05 0.00e+00 e 0 92 87 0 204 3.791 3.218 1 U 3.692e+06 0.00e+00 e 0 91 92 0 208 4.488 3.791 1 U 4.311e+05 0.00e+00 e 0 89 91 0 209 4.488 3.218 1 U 5.432e+05 0.00e+00 e 0 89 92 0 215 7.836 8.517 1 U 6.635e+05 0.00e+00 e 0 87 96 0 216 4.488 8.517 1 U 4.606e+05 0.00e+00 e 0 89 96 0 217 3.791 8.517 1 U 2.930e+05 0.00e+00 e 0 91 96 0 218 3.218 8.517 1 U 1.692e+05 0.00e+00 e 0 92 96 0 223 4.143 8.517 1 U 2.952e+05 0.00e+00 e 0 98 96 0 224 1.451 8.517 1 U 7.656e+05 0.00e+00 e 0 99 96 0 228 4.143 1.451 1 U 1.283e+06 0.00e+00 e 0 98 99 0 233 4.143 8.028 1 U 2.045e+05 0.00e+00 e 0 98 106 0 234 1.451 8.028 1 U 3.357e+05 0.00e+00 e 0 99 106 0 235 8.028 8.517 1 U 3.631e+05 0.00e+00 e 0 106 96 0 238 4.180 8.028 1 U 3.339e+05 0.00e+00 e 0 108 106 0 239 1.412 8.028 1 U 5.834e+05 0.00e+00 e 0 109 106 0 243 4.180 1.412 1 U 1.629e+06 0.00e+00 e 0 108 109 0 248 4.180 7.727 1 U 9.297e+04 0.00e+00 e 0 108 116 0 249 1.412 7.727 1 U 7.822e+04 0.00e+00 e 0 109 116 0 250 7.727 8.028 1 U 1.980e+05 0.00e+00 e 0 116 106 0 253 4.767 7.727 1 U 3.248e+03 0.00e+00 e 0 118 116 0 254 2.937 7.727 1 U 6.284e+04 0.00e+00 e 0 120 116 0 255 2.783 7.727 1 U 1.480e+05 0.00e+00 e 0 121 116 0 256 2.937 7.571 1 U 4.973e+04 0.00e+00 e 0 120 125 0 257 2.783 7.571 1 U 1.312e+05 0.00e+00 e 0 121 125 0 258 2.937 6.900 1 U 5.196e+04 0.00e+00 e 0 120 126 0 259 2.783 6.900 1 U 1.089e+05 0.00e+00 e 0 121 126 0 263 2.937 2.783 1 U 6.836e+06 0.00e+00 e 0 120 121 0 271 6.900 7.571 1 U 2.286e+07 0.00e+00 e 0 126 125 0 272 4.767 2.937 1 U 1.731e+05 0.00e+00 e 0 118 120 0 273 4.767 2.783 1 U 6.248e+03 0.00e+00 e 0 118 121 0 281 7.727 7.995 1 U 4.139e+05 0.00e+00 e 0 116 130 0 282 4.767 7.995 1 U 1.803e+04 0.00e+00 e 0 118 130 0 283 2.937 7.995 1 U 6.619e+04 0.00e+00 e 0 120 130 0 284 2.783 7.995 1 U 5.670e+04 0.00e+00 e 0 121 130 0 289 4.877 7.995 1 U 2.495e+05 0.00e+00 e 0 132 130 0 290 2.831 7.995 1 U 1.448e+05 0.00e+00 e 0 134 130 0 291 2.649 7.995 1 U 3.780e+05 0.00e+00 e 0 135 130 0 292 2.831 7.540 1 U 1.378e+05 0.00e+00 e 0 134 139 0 293 2.649 7.540 1 U 3.645e+05 0.00e+00 e 0 135 139 0 294 2.831 7.038 1 U 3.591e+04 0.00e+00 e 0 134 140 0 295 2.649 7.038 1 U 1.279e+05 0.00e+00 e 0 135 140 0 299 2.831 2.649 1 U 4.133e+06 0.00e+00 e 0 134 135 0 307 7.038 7.540 1 U 9.702e+06 0.00e+00 e 0 140 139 0 308 4.877 2.831 1 U 4.485e+05 0.00e+00 e 0 132 134 0 309 4.877 2.649 1 U 2.911e+05 0.00e+00 e 0 132 135 0 317 7.995 8.382 1 U 3.369e+05 0.00e+00 e 0 130 144 0 318 4.877 8.382 1 U 2.770e+05 0.00e+00 e 0 132 144 0 319 2.831 8.382 1 U 5.469e+04 0.00e+00 e 0 134 144 0 320 2.649 8.382 1 U 3.649e+04 0.00e+00 e 0 135 144 0 325 4.153 8.382 1 U 4.054e+05 0.00e+00 e 0 146 144 0 326 2.093 8.382 1 U 2.036e+05 0.00e+00 e 0 148 144 0 327 1.974 8.382 1 U 4.500e+05 0.00e+00 e 0 149 144 0 328 2.360 8.382 1 U 2.160e+05 0.00e+00 e 0 154 144 0 338 2.360 2.093 1 U 2.844e+05 0.00e+00 e 0 154 148 0 339 2.360 1.974 1 U 1.451e+06 0.00e+00 e 0 154 149 0 348 6.837 7.435 1 U 5.170e+06 0.00e+00 e 0 158 157 0 349 4.153 2.093 1 U 4.101e+05 0.00e+00 e 0 146 148 0 350 4.153 1.974 1 U 1.704e+05 0.00e+00 e 0 146 149 0 351 4.153 2.360 1 U 2.404e+05 0.00e+00 e 0 146 154 0 352 2.093 1.974 1 U 2.429e+06 0.00e+00 e 0 148 149 0 363 4.153 8.399 1 U 3.070e+05 0.00e+00 e 0 146 162 0 364 2.093 8.399 1 U 9.147e+04 0.00e+00 e 0 148 162 0 365 1.974 8.399 1 U 1.507e+05 0.00e+00 e 0 149 162 0 366 2.360 8.399 1 U 2.301e+04 0.00e+00 e 0 154 162 0 372 4.584 8.399 1 U 6.704e+05 0.00e+00 e 0 164 162 0 373 2.761 8.399 1 U 2.272e+05 0.00e+00 e 0 166 162 0 374 2.667 8.399 1 U 3.431e+05 0.00e+00 e 0 167 162 0 377 2.761 2.667 1 U 1.036e+07 0.00e+00 e 0 166 167 0 381 4.584 2.761 1 U 5.252e+05 0.00e+00 e 0 164 166 0 382 4.584 2.667 1 U 4.981e+05 0.00e+00 e 0 164 167 0 388 7.828 8.399 1 U 4.094e+05 0.00e+00 e 0 173 162 0 393 4.584 7.828 1 U 4.104e+05 0.00e+00 e 0 164 173 0 394 2.761 7.828 1 U 9.376e+04 0.00e+00 e 0 166 173 0 395 2.667 7.828 1 U 1.099e+05 0.00e+00 e 0 167 173 0 396 4.672 7.828 1 U 3.203e+05 0.00e+00 e 0 175 173 0 397 3.125 7.828 1 U 2.809e+05 0.00e+00 e 0 177 173 0 398 2.935 7.828 1 U 5.491e+05 0.00e+00 e 0 178 173 0 399 3.125 7.087 1 U 7.828e+05 0.00e+00 e 0 177 180 0 400 2.935 7.087 1 U 8.196e+05 0.00e+00 e 0 178 180 0 401 3.125 6.819 1 U 5.711e+04 0.00e+00 e 0 177 181 0 402 2.935 6.819 1 U 7.052e+04 0.00e+00 e 0 178 181 0 406 3.125 2.935 1 U 9.879e+06 0.00e+00 e 0 177 178 0 414 6.819 7.087 1 U 2.360e+06 0.00e+00 e 0 181 180 0 415 4.672 3.125 1 U 7.175e+05 0.00e+00 e 0 175 177 0 416 4.672 2.935 1 U 4.104e+05 0.00e+00 e 0 175 178 0 422 7.828 7.937 1 U 4.023e+05 0.00e+00 e 0 173 196 0 423 4.672 7.937 1 U 1.683e+05 0.00e+00 e 0 175 196 0 424 3.125 7.937 1 U 7.191e+04 0.00e+00 e 0 177 196 0 425 2.935 7.937 1 U 1.682e+05 0.00e+00 e 0 178 196 0 430 4.735 7.937 1 U 1.391e+05 0.00e+00 e 0 198 196 0 431 3.311 7.937 1 U 8.478e+04 0.00e+00 e 0 200 196 0 432 2.839 7.937 1 U 5.696e+05 0.00e+00 e 0 201 196 0 435 3.311 2.839 1 U 4.940e+06 0.00e+00 e 0 200 201 0 439 4.735 3.311 1 U 4.249e+05 0.00e+00 e 0 198 200 0 440 4.735 2.839 1 U 1.057e+05 0.00e+00 e 0 198 201 0 446 5.175 3.961 1 U 1.297e+06 0.00e+00 e 0 46 72 0 447 5.175 3.879 1 U 9.705e+05 0.00e+00 e 0 46 73 0 451 4.280 8.517 3 U 5.783e+04 0.00e+00 e 0 63 96 0 452 3.311 8.516 3 U 8.817e+04 0.00e+00 e 0 50 96 0 453 2.844 7.828 3 U 6.987e+04 0.00e+00 e 0 134 173 0 454 4.157 7.827 3 U 4.871e+04 0.00e+00 e 0 98 87 0 455 3.320 7.836 3 U 1.199e+05 0.00e+00 e 0 50 87 0 456 4.870 8.399 3 U 6.148e+04 0.00e+00 e 0 132 144 0 457 4.491 7.542 4 U 3.208e+04 0.00e+00 e 0 89 139 0 458 1.382 7.319 4 U 2.695e+04 0.00e+00 e 0 80 57 0 459 1.386 8.516 3 U 4.177e+04 0.00e+00 e 0 80 96 0 460 4.271 8.028 3 U 9.364e+04 0.00e+00 e 0 63 106 0 461 2.948 8.029 3 U 4.722e+04 0.00e+00 e 0 120 106 0 462 2.782 8.028 4 U 1.836e+04 0.00e+00 e 0 0 0 0 463 4.156 7.995 3 U 7.384e+04 0.00e+00 e 0 98 130 0 464 4.156 7.937 3 U 6.477e+04 0.00e+00 e 0 146 196 0 465 7.082 7.828 3 U 1.235e+05 0.00e+00 e 0 180 173 0 466 2.845 7.573 4 U 1.749e+05 0.00e+00 e 0 0 0 0 467 1.383 7.572 3 U 4.101e+04 0.00e+00 e 0 80 125 0 468 2.776 7.539 3 U 6.506e+04 0.00e+00 e 0 121 139 0 469 2.933 7.541 3 U 2.813e+04 0.00e+00 e 0 120 139 0 470 4.875 7.540 3 U 1.302e+04 0.00e+00 e 0 132 139 0 471 2.785 7.037 3 U 3.589e+04 0.00e+00 e 0 121 140 0 472 2.936 7.037 3 U 2.264e+04 0.00e+00 e 0 120 140 0 473 2.664 7.084 3 U 6.947e+04 0.00e+00 e 0 0 0 0 474 2.830 7.084 3 U 7.733e+04 0.00e+00 e 0 134 180 0 475 2.785 7.085 4 U 4.738e+04 0.00e+00 e 0 0 0 0 477 4.678 7.087 3 U 3.182e+05 0.00e+00 e 0 175 180 0 479 1.395 6.899 3 U 2.515e+04 0.00e+00 e 0 80 126 0 480 2.794 6.819 4 U 3.411e+04 0.00e+00 e 0 0 0 0 481 2.842 6.819 3 U 2.343e+04 0.00e+00 e 0 134 181 0 482 3.316 6.817 4 U 1.800e+04 0.00e+00 e 0 0 0 0 483 4.672 6.819 3 U 5.905e+04 0.00e+00 e 0 175 181 0 484 4.456 4.146 3 U 5.850e+04 0.00e+00 e 0 27 98 0 486 4.151 2.839 3 U 2.743e+05 0.00e+00 e 0 146 201 0 487 4.154 2.651 4 U 1.254e+05 0.00e+00 e 0 98 135 0 488 4.291 1.451 3 U 2.955e+05 0.00e+00 e 0 63 99 0 489 4.456 1.447 3 U 4.774e+05 0.00e+00 e 0 27 99 0 491 3.855 7.318 4 U 4.242e+04 0.00e+00 e 0 40 57 0 492 4.656 7.319 4 U 1.109e+05 0.00e+00 e 0 18 57 0 493 5.174 7.318 3 U 2.530e+04 0.00e+00 e 0 46 57 0 494 2.647 6.818 1 U 2.240e+04 0.00e+00 e 0 0 0 0 495 4.148 3.314 1 U 9.401e+04 0.00e+00 e 0 146 200 0 496 3.316 7.085 1 U 3.046e+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 . . 30919 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30919 1 stop_ save_