######################### # 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 30918 _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 9 3.902 43.335 1 U 3.146e+05 0.00e+00 e 0 6 3 0 15 3.902 8.613 1 U 2.867e+05 0.00e+00 e 0 6 9 0 19 4.127 8.613 1 U 1.151e+05 0.00e+00 e 0 11 9 0 20 4.106 8.613 1 U 2.082e+05 0.00e+00 e 0 12 9 0 29 4.127 8.799 1 U 4.574e+05 0.00e+00 e 0 11 16 0 30 4.106 8.799 1 U 5.591e+05 0.00e+00 e 0 12 16 0 34 4.593 3.398 1 U 7.457e+05 0.00e+00 e 0 18 20 0 35 4.593 2.863 1 U 2.974e+05 0.00e+00 e 0 18 21 0 37 4.593 8.799 1 U 3.572e+05 0.00e+00 e 0 18 16 0 38 3.398 8.799 1 U 6.975e+05 0.00e+00 e 0 20 16 0 39 2.863 8.799 1 U 5.677e+05 0.00e+00 e 0 21 16 0 42 3.398 2.863 1 U 4.823e+06 0.00e+00 e 0 20 21 0 52 4.593 8.741 1 U 2.371e+05 0.00e+00 e 0 18 25 0 53 3.398 8.741 1 U 1.368e+05 0.00e+00 e 0 20 25 0 54 2.863 8.741 1 U 5.999e+05 0.00e+00 e 0 21 25 0 58 4.482 3.359 1 U 9.556e+05 0.00e+00 e 0 27 29 0 59 4.482 2.850 1 U 5.255e+05 0.00e+00 e 0 27 30 0 61 4.482 8.741 1 U 4.470e+05 0.00e+00 e 0 27 25 0 62 3.359 8.741 1 U 3.005e+05 0.00e+00 e 0 29 25 0 63 2.850 8.741 1 U 5.798e+05 0.00e+00 e 0 30 25 0 66 3.359 2.850 1 U 6.627e+06 0.00e+00 e 0 29 30 0 71 7.989 8.741 1 U 4.907e+05 0.00e+00 e 0 34 25 0 76 4.482 7.989 1 U 1.565e+05 0.00e+00 e 0 27 34 0 77 3.359 7.989 1 U 1.769e+05 0.00e+00 e 0 29 34 0 78 2.850 7.989 1 U 1.870e+05 0.00e+00 e 0 30 34 0 83 4.423 3.833 1 U 2.200e+06 0.00e+00 e 0 36 40 0 85 4.423 7.989 1 U 4.048e+05 0.00e+00 e 0 36 34 0 86 3.833 7.989 1 U 6.816e+05 0.00e+00 e 0 40 34 0 99 7.989 8.198 1 U 6.795e+05 0.00e+00 e 0 34 44 0 100 4.423 8.198 1 U 2.359e+05 0.00e+00 e 0 36 44 0 101 3.833 8.198 1 U 1.064e+05 0.00e+00 e 0 40 44 0 111 5.264 3.358 1 U 1.166e+06 0.00e+00 e 0 46 50 0 114 5.264 8.198 1 U 6.365e+05 0.00e+00 e 0 46 44 0 115 3.358 8.198 1 U 1.081e+06 0.00e+00 e 0 50 44 0 117 3.358 7.323 1 U 3.962e+05 0.00e+00 e 0 50 57 0 119 3.358 8.602 1 U 5.654e+04 0.00e+00 e 0 50 58 0 121 7.323 8.602 1 U 1.572e+05 0.00e+00 e 0 57 58 0 122 3.358 5.264 1 U 5.464e+05 0.00e+00 e 0 50 46 0 129 4.263 2.403 1 U 1.212e+06 0.00e+00 e 0 63 65 0 130 4.263 1.993 1 U 1.077e+05 0.00e+00 e 0 63 66 0 131 4.263 2.183 1 U 1.230e+05 0.00e+00 e 0 63 69 0 132 4.263 2.037 1 U 4.595e+05 0.00e+00 e 0 63 70 0 133 4.263 4.025 1 U 4.462e+04 0.00e+00 e 0 63 72 0 134 4.263 3.934 1 U 1.609e+04 0.00e+00 e 0 63 73 0 135 2.403 1.993 1 U 2.903e+06 0.00e+00 e 0 65 66 0 136 2.403 2.183 1 U 6.303e+05 0.00e+00 e 0 65 69 0 137 2.403 2.037 1 U 7.285e+05 0.00e+00 e 0 65 70 0 144 2.183 2.037 1 U 4.403e+06 0.00e+00 e 0 69 70 0 149 4.025 3.934 1 U 5.293e+06 0.00e+00 e 0 72 73 0 159 4.025 2.403 1 U 1.949e+05 0.00e+00 e 0 72 65 0 160 3.934 2.403 1 U 6.950e+04 0.00e+00 e 0 73 65 0 161 2.183 1.993 1 U 4.554e+05 0.00e+00 e 0 69 66 0 162 2.037 1.993 1 U 1.905e+06 0.00e+00 e 0 70 66 0 163 4.025 1.993 1 U 2.837e+05 0.00e+00 e 0 72 66 0 164 3.934 1.993 1 U 3.338e+05 0.00e+00 e 0 73 66 0 166 4.025 2.183 1 U 5.712e+05 0.00e+00 e 0 72 69 0 167 3.934 2.183 1 U 7.563e+05 0.00e+00 e 0 73 69 0 168 4.025 2.037 1 U 1.623e+05 0.00e+00 e 0 72 70 0 169 3.934 2.037 1 U 1.652e+05 0.00e+00 e 0 73 70 0 181 4.263 8.655 1 U 1.903e+05 0.00e+00 e 0 63 77 0 182 2.403 8.655 1 U 2.735e+04 0.00e+00 e 0 65 77 0 183 1.993 8.655 1 U 8.452e+04 0.00e+00 e 0 66 77 0 186 4.210 1.388 1 U 2.743e+06 0.00e+00 e 0 79 80 0 187 4.210 8.655 1 U 3.671e+05 0.00e+00 e 0 79 77 0 188 1.388 8.655 1 U 5.662e+05 0.00e+00 e 0 80 77 0 197 4.210 7.655 1 U 1.877e+05 0.00e+00 e 0 79 87 0 198 1.388 7.655 1 U 2.034e+05 0.00e+00 e 0 80 87 0 202 4.438 4.122 1 U 5.035e+05 0.00e+00 e 0 89 91 0 203 4.438 3.279 1 U 1.194e+06 0.00e+00 e 0 89 92 0 205 4.438 7.655 1 U 2.757e+05 0.00e+00 e 0 89 87 0 206 4.122 7.655 1 U 3.704e+05 0.00e+00 e 0 91 87 0 207 3.279 7.655 1 U 3.881e+05 0.00e+00 e 0 92 87 0 210 4.122 3.279 1 U 4.161e+06 0.00e+00 e 0 91 92 0 220 4.438 8.655 1 U 2.979e+05 0.00e+00 e 0 89 96 0 221 4.122 8.655 1 U 2.642e+05 0.00e+00 e 0 91 96 0 222 3.279 8.655 1 U 1.617e+05 0.00e+00 e 0 92 96 0 225 4.108 1.474 1 U 1.694e+06 0.00e+00 e 0 98 99 0 226 4.108 8.655 1 U 5.088e+05 0.00e+00 e 0 98 96 0 227 1.474 8.655 1 U 1.034e+06 0.00e+00 e 0 99 96 0 232 7.983 8.655 1 U 6.224e+05 0.00e+00 e 0 106 96 0 236 4.108 7.983 1 U 2.179e+05 0.00e+00 e 0 98 106 0 237 1.474 7.983 1 U 7.094e+05 0.00e+00 e 0 99 106 0 240 4.129 1.430 1 U 1.872e+06 0.00e+00 e 0 108 109 0 241 4.129 7.983 1 U 5.073e+05 0.00e+00 e 0 108 106 0 242 1.430 7.983 1 U 9.191e+05 0.00e+00 e 0 109 106 0 247 7.405 7.983 1 U 3.054e+05 0.00e+00 e 0 116 106 0 251 4.129 7.405 1 U 9.694e+04 0.00e+00 e 0 108 116 0 252 1.430 7.405 1 U 9.172e+04 0.00e+00 e 0 109 116 0 260 6.915 7.572 1 U 1.949e+07 0.00e+00 e 0 126 125 0 261 4.899 3.006 1 U 4.704e+05 0.00e+00 e 0 118 120 0 262 4.899 2.740 1 U 2.835e+05 0.00e+00 e 0 118 121 0 264 4.899 7.405 1 U 8.984e+04 0.00e+00 e 0 118 116 0 265 3.006 7.405 1 U 4.211e+04 0.00e+00 e 0 120 116 0 266 2.740 7.405 1 U 1.891e+05 0.00e+00 e 0 121 116 0 267 3.006 7.572 1 U 1.831e+04 0.00e+00 e 0 120 125 0 268 2.740 7.572 1 U 2.657e+05 0.00e+00 e 0 121 125 0 269 3.006 6.915 1 U 1.256e+04 0.00e+00 e 0 120 126 0 270 2.740 6.915 1 U 2.107e+05 0.00e+00 e 0 121 126 0 272 3.006 4.899 1 U 4.749e+03 0.00e+00 e 0 120 118 0 273 2.740 4.899 1 U 6.363e+04 0.00e+00 e 0 121 118 0 274 3.006 2.740 1 U 4.605e+06 0.00e+00 e 0 120 121 0 285 7.405 7.857 1 U 8.118e+05 0.00e+00 e 0 116 130 0 286 4.899 7.857 1 U 2.249e+05 0.00e+00 e 0 118 130 0 287 3.006 7.857 1 U 4.844e+04 0.00e+00 e 0 120 130 0 288 2.740 7.857 1 U 1.278e+05 0.00e+00 e 0 121 130 0 296 7.171 7.642 1 U 9.982e+06 0.00e+00 e 0 140 139 0 297 5.082 2.872 1 U 6.684e+05 0.00e+00 e 0 132 134 0 298 5.082 2.593 1 U 3.952e+05 0.00e+00 e 0 132 135 0 300 5.082 7.857 1 U 3.815e+05 0.00e+00 e 0 132 130 0 301 2.872 7.857 1 U 1.726e+05 0.00e+00 e 0 134 130 0 302 2.593 7.857 1 U 4.992e+05 0.00e+00 e 0 135 130 0 303 2.872 7.642 1 U 1.653e+05 0.00e+00 e 0 134 139 0 304 2.593 7.642 1 U 6.967e+05 0.00e+00 e 0 135 139 0 305 2.872 7.171 1 U 6.021e+04 0.00e+00 e 0 134 140 0 306 2.593 7.171 1 U 1.768e+05 0.00e+00 e 0 135 140 0 308 2.872 5.082 1 U 1.561e+05 0.00e+00 e 0 134 132 0 309 2.593 5.082 1 U 2.866e+05 0.00e+00 e 0 135 132 0 310 2.872 2.593 1 U 4.193e+06 0.00e+00 e 0 134 135 0 321 7.857 8.647 1 U 3.732e+05 0.00e+00 e 0 130 144 0 322 5.082 8.647 1 U 4.959e+05 0.00e+00 e 0 132 144 0 323 2.872 8.647 1 U 4.895e+04 0.00e+00 e 0 134 144 0 324 2.593 8.647 1 U 6.405e+04 0.00e+00 e 0 135 144 0 333 6.904 7.470 1 U 1.018e+07 0.00e+00 e 0 158 157 0 334 4.045 2.101 1 U 7.690e+05 0.00e+00 e 0 146 148 0 335 4.045 2.030 1 U 6.926e+04 0.00e+00 e 0 146 149 0 336 4.045 2.400 1 U 9.165e+04 0.00e+00 e 0 146 154 0 337 2.101 2.030 1 U 2.843e+06 0.00e+00 e 0 148 149 0 340 4.045 8.647 1 U 3.932e+05 0.00e+00 e 0 146 144 0 341 2.101 8.647 1 U 1.765e+05 0.00e+00 e 0 148 144 0 342 2.030 8.647 1 U 4.597e+05 0.00e+00 e 0 149 144 0 343 2.400 8.647 1 U 3.146e+05 0.00e+00 e 0 154 144 0 346 2.400 7.470 1 U 2.419e+04 0.00e+00 e 0 154 157 0 347 2.400 6.904 1 U 2.472e+04 0.00e+00 e 0 154 158 0 353 2.400 2.101 1 U 5.565e+05 0.00e+00 e 0 154 148 0 354 2.400 2.030 1 U 6.713e+05 0.00e+00 e 0 154 149 0 368 4.045 8.675 1 U 1.422e+05 0.00e+00 e 0 146 162 0 369 2.101 8.675 1 U 9.372e+04 0.00e+00 e 0 148 162 0 370 2.030 8.675 1 U 1.585e+05 0.00e+00 e 0 149 162 0 371 2.400 8.675 1 U 3.659e+04 0.00e+00 e 0 154 162 0 375 4.445 2.790 1 U 7.206e+05 0.00e+00 e 0 164 166 0 376 4.445 2.732 1 U 8.564e+05 0.00e+00 e 0 164 167 0 378 4.445 8.675 1 U 2.410e+05 0.00e+00 e 0 164 162 0 379 2.790 8.675 1 U 2.610e+05 0.00e+00 e 0 166 162 0 380 2.732 8.675 1 U 5.427e+05 0.00e+00 e 0 167 162 0 383 2.790 2.732 1 U 7.158e+06 0.00e+00 e 0 166 167 0 389 4.445 7.808 1 U 2.041e+05 0.00e+00 e 0 164 173 0 390 2.790 7.808 1 U 1.372e+05 0.00e+00 e 0 166 173 0 391 2.732 7.808 1 U 2.007e+05 0.00e+00 e 0 167 173 0 392 7.808 8.675 1 U 3.454e+05 0.00e+00 e 0 173 162 0 403 6.819 7.067 1 U 3.799e+06 0.00e+00 e 0 181 180 0 404 4.546 3.072 1 U 8.641e+05 0.00e+00 e 0 175 177 0 405 4.546 2.996 1 U 7.748e+05 0.00e+00 e 0 175 178 0 407 4.546 7.808 1 U 3.207e+05 0.00e+00 e 0 175 173 0 408 3.072 7.808 1 U 7.005e+05 0.00e+00 e 0 177 173 0 409 2.996 7.808 1 U 6.139e+05 0.00e+00 e 0 178 173 0 410 3.072 7.067 1 U 9.555e+05 0.00e+00 e 0 177 180 0 411 2.996 7.067 1 U 1.266e+06 0.00e+00 e 0 178 180 0 412 3.072 6.819 1 U 1.068e+05 0.00e+00 e 0 177 181 0 413 2.996 6.819 1 U 1.025e+05 0.00e+00 e 0 178 181 0 417 3.072 2.996 1 U 6.533e+06 0.00e+00 e 0 177 178 0 426 7.808 8.198 1 U 1.145e+06 0.00e+00 e 0 173 196 0 427 4.546 8.198 1 U 4.082e+05 0.00e+00 e 0 175 196 0 428 3.072 8.198 1 U 2.595e+05 0.00e+00 e 0 177 196 0 429 2.996 8.198 1 U 3.390e+05 0.00e+00 e 0 178 196 0 433 4.707 3.325 1 U 7.000e+05 0.00e+00 e 0 198 200 0 434 4.707 2.729 1 U 2.851e+05 0.00e+00 e 0 198 201 0 436 4.707 8.198 1 U 3.188e+05 0.00e+00 e 0 198 196 0 437 3.325 8.198 1 U 2.145e+05 0.00e+00 e 0 200 196 0 438 2.729 8.198 1 U 1.072e+06 0.00e+00 e 0 201 196 0 441 3.325 2.729 1 U 6.395e+06 0.00e+00 e 0 200 201 0 446 4.025 5.264 1 U 1.197e+06 0.00e+00 e 0 72 46 0 447 3.934 5.264 1 U 7.745e+05 0.00e+00 e 0 73 46 0 453 4.108 8.743 3 U 1.080e+05 0.00e+00 e 0 12 25 0 454 5.084 8.671 4 U 5.920e+04 0.00e+00 e 0 132 162 0 455 3.361 8.655 3 U 2.578e+05 0.00e+00 e 0 50 77 0 457 2.858 8.198 3 U 1.534e+05 0.00e+00 e 0 134 196 0 458 1.473 8.197 3 U 1.146e+05 0.00e+00 e 0 99 44 0 459 3.937 8.656 3 U 7.024e+04 0.00e+00 e 0 73 77 0 460 4.038 8.198 3 U 2.758e+05 0.00e+00 e 0 146 196 0 461 4.125 8.198 3 U 5.700e+04 0.00e+00 e 0 91 44 0 462 6.909 8.193 4 U 1.954e+05 0.00e+00 e 0 158 196 0 463 7.056 8.194 3 U 1.318e+05 0.00e+00 e 0 180 196 0 465 7.327 8.196 3 U 3.188e+05 0.00e+00 e 0 57 44 0 466 7.406 8.198 4 U 4.460e+05 0.00e+00 e 0 204 196 0 468 4.207 7.985 4 U 6.921e+04 0.00e+00 e 0 79 106 0 469 3.361 7.653 3 U 3.429e+05 0.00e+00 e 0 50 87 0 470 3.004 7.642 3 U 6.485e+04 0.00e+00 e 0 120 139 0 471 2.736 7.643 3 U 1.720e+05 0.00e+00 e 0 121 139 0 472 2.872 7.808 3 U 9.256e+04 0.00e+00 e 0 134 173 0 473 1.446 7.856 3 U 4.135e+04 0.00e+00 e 0 109 130 0 474 1.474 7.655 3 U 4.734e+04 0.00e+00 e 0 99 87 0 475 2.733 7.472 4 U 1.408e+04 0.00e+00 e 0 0 0 0 476 4.116 7.855 3 U 1.583e+05 0.00e+00 e 0 98 130 0 477 4.047 7.808 3 U 5.171e+04 0.00e+00 e 0 146 173 0 478 4.045 7.854 3 U 2.358e+04 0.00e+00 e 0 146 130 0 479 4.042 7.416 4 U 1.268e+05 0.00e+00 e 0 0 0 0 480 2.397 7.984 3 U 2.402e+04 0.00e+00 e 0 0 106 0 481 2.417 7.856 3 U 3.077e+04 0.00e+00 e 0 154 130 0 482 1.471 7.473 4 U 2.746e+04 0.00e+00 e 0 0 0 0 483 1.466 7.323 4 U 2.052e+04 0.00e+00 e 0 0 0 0 484 2.742 7.170 3 U 1.122e+05 0.00e+00 e 0 121 140 0 485 2.872 7.066 3 U 4.819e+05 0.00e+00 e 0 134 180 0 486 2.732 7.068 3 U 5.532e+04 0.00e+00 e 0 0 180 0 487 2.597 7.068 3 U 7.529e+04 0.00e+00 e 0 135 180 0 488 1.386 6.915 4 U 2.658e+04 0.00e+00 e 0 80 126 0 489 1.441 6.913 4 U 3.174e+04 0.00e+00 e 0 109 0 0 490 2.867 6.818 4 U 2.432e+05 0.00e+00 e 0 134 181 0 491 4.539 7.068 3 U 5.432e+05 0.00e+00 e 0 175 180 0 492 4.539 6.818 3 U 4.816e+04 0.00e+00 e 0 175 181 0 493 3.823 7.321 3 U 6.077e+04 0.00e+00 e 0 40 57 0 494 4.118 7.324 3 U 6.935e+04 0.00e+00 e 0 91 57 0 495 4.594 7.326 3 U 2.053e+05 0.00e+00 e 0 18 57 0 497 3.012 7.171 3 U 5.522e+04 0.00e+00 e 0 120 140 0 498 5.264 7.324 3 U 5.694e+04 0.00e+00 e 0 46 57 0 499 4.110 2.600 3 U 2.210e+05 0.00e+00 e 0 98 135 0 500 4.126 3.364 3 U 6.103e+05 0.00e+00 e 0 91 50 0 501 4.483 1.479 3 U 8.786e+05 0.00e+00 e 0 27 99 0 502 4.270 1.479 4 U 6.354e+05 0.00e+00 e 0 63 99 0 503 4.483 8.653 3 U 4.081e+04 0.00e+00 e 0 27 96 0 504 7.793 8.651 3 U 7.375e+04 0.00e+00 e 0 173 144 0 505 7.648 8.653 3 U 1.486e+06 0.00e+00 e 0 87 77 0 509 4.595 4.121 3 U 8.885e+04 0.00e+00 e 0 18 12 0 510 4.590 3.279 3 U 1.324e+05 0.00e+00 e 0 18 92 0 511 4.116 3.399 3 U 5.049e+04 0.00e+00 e 0 12 20 0 516 2.740 1.478 1 U 2.491e+05 0.00e+00 e 0 201 99 0 517 7.327 7.418 1 U 7.179e+06 0.00e+00 e 0 205 204 0 518 4.707 7.418 1 U 5.399e+04 0.00e+00 e 0 198 204 0 519 4.707 7.327 1 U 7.556e+04 0.00e+00 e 0 198 205 0 520 4.039 7.328 1 U 5.516e+04 0.00e+00 e 0 0 0 0 521 2.736 7.418 1 U 1.801e+05 0.00e+00 e 0 0 0 0 522 2.734 7.327 1 U 6.251e+04 0.00e+00 e 0 0 0 0 523 3.300 7.328 1 U 4.552e+04 0.00e+00 e 0 0 0 0 524 4.263 7.987 1 U 7.085e+04 0.00e+00 e 0 63 106 0 525 3.389 6.815 1 U 3.073e+04 0.00e+00 e 0 0 0 0 526 3.389 7.070 1 U 2.951e+04 0.00e+00 e 0 0 0 0 527 3.334 1.477 1 U 4.190e+05 0.00e+00 e 0 0 0 0 528 4.212 1.434 1 U 2.363e+05 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 . . 30918 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30918 1 stop_ save_