######################### # 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 30917 _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 3.905 8.610 1 U 4.277e+05 0.00e+00 e 0 6 9 0 16 4.123 8.610 1 U 1.985e+05 0.00e+00 e 0 11 9 0 17 4.073 8.610 1 U 5.740e+04 0.00e+00 e 0 12 9 0 22 108.274 8.610 1 U 0.000e+00 0.00e+00 - 0 8 9 0 26 4.123 8.643 1 U 2.136e+05 0.00e+00 e 0 11 16 0 27 4.073 8.643 1 U 6.233e+05 0.00e+00 e 0 12 16 0 31 4.638 8.643 1 U 4.432e+05 0.00e+00 e 0 18 16 0 32 3.333 8.643 1 U 6.726e+05 0.00e+00 e 0 20 16 0 33 3.019 8.643 1 U 7.630e+05 0.00e+00 e 0 21 16 0 36 3.333 3.019 1 U 4.856e+06 0.00e+00 e 0 20 21 0 40 4.638 3.333 1 U 7.337e+05 0.00e+00 e 0 18 20 0 41 4.638 3.019 1 U 2.849e+05 0.00e+00 e 0 18 21 0 48 4.638 8.660 1 U 8.911e+04 0.00e+00 e 0 18 25 0 49 3.333 8.660 1 U 4.729e+04 0.00e+00 e 0 20 25 0 50 3.019 8.660 1 U 1.518e+05 0.00e+00 e 0 21 25 0 55 4.444 8.660 1 U 3.584e+05 0.00e+00 e 0 27 25 0 56 3.302 8.660 1 U 7.048e+04 0.00e+00 e 0 29 25 0 57 2.886 8.660 1 U 4.459e+05 0.00e+00 e 0 30 25 0 60 3.302 2.886 1 U 6.389e+06 0.00e+00 e 0 29 30 0 64 4.444 3.302 1 U 1.391e+06 0.00e+00 e 0 27 29 0 65 4.444 2.886 1 U 3.091e+05 0.00e+00 e 0 27 30 0 67 114.900 8.660 1 U 0.000e+00 0.00e+00 - 0 24 25 0 72 4.444 8.085 1 U 9.833e+04 0.00e+00 e 0 27 34 0 73 3.302 8.085 1 U 1.246e+05 0.00e+00 e 0 29 34 0 74 2.886 8.085 1 U 5.967e+04 0.00e+00 e 0 30 34 0 75 8.085 8.660 1 U 1.645e+05 0.00e+00 e 0 34 25 0 79 4.358 8.085 1 U 3.428e+05 0.00e+00 e 0 36 34 0 81 3.852 8.085 1 U 4.218e+05 0.00e+00 e 0 40 34 0 88 4.358 3.852 1 U 2.543e+06 0.00e+00 e 0 36 40 0 91 114.215 8.085 1 U 0.000e+00 0.00e+00 - 0 33 34 0 96 4.358 8.141 1 U 1.961e+05 0.00e+00 e 0 36 44 0 98 3.852 8.141 1 U 1.733e+05 0.00e+00 e 0 40 44 0 103 5.177 8.141 1 U 3.511e+05 0.00e+00 e 0 46 44 0 104 3.324 8.141 1 U 9.669e+05 0.00e+00 e 0 50 44 0 106 3.324 7.320 1 U 5.086e+05 0.00e+00 e 0 50 57 0 108 3.324 8.601 1 U 6.171e+04 0.00e+00 e 0 50 58 0 110 7.320 8.601 1 U 6.200e+04 0.00e+00 e 0 57 58 0 122 5.177 3.324 1 U 8.716e+05 0.00e+00 e 0 46 50 0 138 3.970 2.390 1 U 1.305e+05 0.00e+00 e 0 72 65 0 139 3.890 2.390 1 U 2.745e+04 0.00e+00 e 0 73 65 0 140 2.147 1.969 1 U 1.202e+06 0.00e+00 e 0 69 66 0 141 2.040 1.969 1 U 6.389e+05 0.00e+00 e 0 70 66 0 142 3.970 1.969 1 U 1.222e+05 0.00e+00 e 0 72 66 0 143 3.890 1.969 1 U 3.351e+05 0.00e+00 e 0 73 66 0 145 3.970 2.147 1 U 6.107e+05 0.00e+00 e 0 72 69 0 146 3.890 2.147 1 U 8.606e+05 0.00e+00 e 0 73 69 0 147 3.970 2.040 1 U 3.976e+05 0.00e+00 e 0 72 70 0 148 3.890 2.040 1 U 5.478e+05 0.00e+00 e 0 73 70 0 150 4.276 2.390 1 U 1.252e+06 0.00e+00 e 0 63 65 0 151 4.276 1.969 1 U 2.474e+05 0.00e+00 e 0 63 66 0 152 4.276 2.147 1 U 1.843e+05 0.00e+00 e 0 63 69 0 153 4.276 2.040 1 U 3.628e+05 0.00e+00 e 0 63 70 0 154 4.276 3.970 1 U 1.753e+04 0.00e+00 e 0 63 72 0 155 4.276 3.890 1 U 2.561e+04 0.00e+00 e 0 63 73 0 156 2.390 1.969 1 U 1.752e+06 0.00e+00 e 0 65 66 0 157 2.390 2.147 1 U 5.822e+05 0.00e+00 e 0 65 69 0 158 2.390 2.040 1 U 4.930e+05 0.00e+00 e 0 65 70 0 165 2.147 2.040 1 U 4.114e+06 0.00e+00 e 0 69 70 0 170 3.970 3.890 1 U 3.252e+06 0.00e+00 e 0 72 73 0 172 32.140 2.390 1 U 0.000e+00 0.00e+00 - 0 64 65 0 173 32.140 1.969 1 U 0.000e+00 0.00e+00 - 0 64 66 0 178 4.276 8.516 1 U 2.922e+04 0.00e+00 e 0 63 77 0 180 1.969 8.516 1 U 1.273e+05 0.00e+00 e 0 66 77 0 184 4.248 8.516 1 U 7.711e+04 0.00e+00 e 0 79 77 0 185 1.388 8.516 1 U 2.403e+05 0.00e+00 e 0 80 77 0 189 4.248 1.388 1 U 2.578e+06 0.00e+00 e 0 79 80 0 194 4.248 7.760 1 U 4.747e+04 0.00e+00 e 0 79 87 0 195 1.388 7.760 1 U 7.557e+04 0.00e+00 e 0 80 87 0 196 7.760 8.516 1 U 3.046e+05 0.00e+00 e 0 87 77 0 199 4.458 7.760 1 U 6.392e+04 0.00e+00 e 0 89 87 0 200 3.872 7.760 1 U 1.008e+05 0.00e+00 e 0 91 87 0 201 3.187 7.760 1 U 2.121e+05 0.00e+00 e 0 92 87 0 204 3.872 3.187 1 U 3.757e+06 0.00e+00 e 0 91 92 0 208 4.458 3.872 1 U 1.067e+05 0.00e+00 e 0 89 91 0 209 4.458 3.187 1 U 9.263e+05 0.00e+00 e 0 89 92 0 215 7.760 8.527 1 U 4.699e+05 0.00e+00 e 0 87 96 0 216 4.458 8.527 1 U 2.300e+05 0.00e+00 e 0 89 96 0 217 3.872 8.527 1 U 3.369e+05 0.00e+00 e 0 91 96 0 218 3.187 8.527 1 U 1.718e+05 0.00e+00 e 0 92 96 0 223 4.137 8.527 1 U 4.355e+05 0.00e+00 e 0 98 96 0 224 1.446 8.527 1 U 1.118e+06 0.00e+00 e 0 99 96 0 228 4.137 1.446 1 U 1.741e+06 0.00e+00 e 0 98 99 0 230 54.220 4.137 1 U 0.000e+00 0.00e+00 - 0 97 98 0 233 4.137 7.990 1 U 3.824e+05 0.00e+00 e 0 98 106 0 234 1.446 7.990 1 U 4.964e+05 0.00e+00 e 0 99 106 0 235 7.990 8.527 1 U 5.552e+05 0.00e+00 e 0 106 96 0 238 4.157 7.990 1 U 3.923e+05 0.00e+00 e 0 108 106 0 239 1.412 7.990 1 U 9.372e+05 0.00e+00 e 0 109 106 0 243 4.157 1.412 1 U 1.742e+06 0.00e+00 e 0 108 109 0 248 4.157 7.638 1 U 1.271e+04 0.00e+00 e 0 108 116 0 249 1.412 7.638 1 U 4.771e+03 0.00e+00 e 0 109 116 0 253 4.825 7.638 1 U 2.693e+04 0.00e+00 e 0 118 116 0 254 2.958 7.638 1 U 1.526e+03 0.00e+00 e 0 120 116 0 255 2.767 7.638 1 U 3.328e+04 0.00e+00 e 0 121 116 0 256 2.958 7.566 1 U 4.753e+04 0.00e+00 e 0 120 125 0 257 2.767 7.566 1 U 1.721e+05 0.00e+00 e 0 121 125 0 258 2.958 6.884 1 U 4.453e+04 0.00e+00 e 0 120 126 0 259 2.767 6.884 1 U 1.638e+05 0.00e+00 e 0 121 126 0 263 2.958 2.767 1 U 9.882e+06 0.00e+00 e 0 120 121 0 271 6.884 7.566 1 U 1.978e+07 0.00e+00 e 0 126 125 0 272 4.825 2.958 1 U 1.360e+05 0.00e+00 e 0 118 120 0 273 4.825 2.767 1 U 1.321e+05 0.00e+00 e 0 118 121 0 275 114.827 7.638 1 U 0.000e+00 0.00e+00 - 0 115 116 0 276 112.774 7.566 1 U 0.000e+00 0.00e+00 - 0 124 125 0 277 112.774 6.884 1 U 0.000e+00 0.00e+00 - 0 124 126 0 282 4.825 7.908 1 U 3.375e+04 0.00e+00 e 0 118 130 0 283 2.958 7.908 1 U 3.058e+04 0.00e+00 e 0 120 130 0 290 2.767 7.908 1 U 3.637e+05 0.00e+00 e 0 134 130 0 291 2.573 7.908 1 U 4.034e+05 0.00e+00 e 0 135 130 0 292 2.767 7.552 1 U 4.324e+05 0.00e+00 e 0 134 139 0 293 2.573 7.552 1 U 5.692e+05 0.00e+00 e 0 135 139 0 294 2.767 7.053 1 U 9.020e+04 0.00e+00 e 0 134 140 0 295 2.573 7.053 1 U 9.429e+04 0.00e+00 e 0 135 140 0 299 2.767 2.573 1 U 6.989e+06 0.00e+00 e 0 134 135 0 307 7.053 7.552 1 U 1.048e+07 0.00e+00 e 0 140 139 0 308 4.917 2.767 1 U 4.718e+05 0.00e+00 e 0 132 134 0 309 4.917 2.573 1 U 1.691e+05 0.00e+00 e 0 132 135 0 312 115.368 7.552 1 U 0.000e+00 0.00e+00 - 0 138 139 0 313 115.368 7.053 1 U 0.000e+00 0.00e+00 - 0 138 140 0 317 7.908 8.448 1 U 3.512e+05 0.00e+00 e 0 130 144 0 318 4.917 8.448 1 U 1.564e+05 0.00e+00 e 0 132 144 0 319 2.767 8.448 1 U 1.342e+04 0.00e+00 e 0 134 144 0 320 2.573 8.448 1 U 3.195e+03 0.00e+00 e 0 135 144 0 325 4.154 8.448 1 U 3.596e+05 0.00e+00 e 0 146 144 0 326 2.105 8.448 1 U 1.831e+05 0.00e+00 e 0 148 144 0 327 1.975 8.448 1 U 5.189e+05 0.00e+00 e 0 149 144 0 328 2.363 8.448 1 U 2.896e+05 0.00e+00 e 0 154 144 0 331 2.363 7.464 1 U 1.112e+04 0.00e+00 e 0 154 157 0 332 2.363 6.852 1 U 1.573e+03 0.00e+00 e 0 154 158 0 338 2.363 2.105 1 U 3.390e+05 0.00e+00 e 0 154 148 0 339 2.363 1.975 1 U 1.002e+06 0.00e+00 e 0 154 149 0 348 6.852 7.464 1 U 8.223e+06 0.00e+00 e 0 158 157 0 349 4.154 2.105 1 U 5.205e+05 0.00e+00 e 0 146 148 0 350 4.154 1.975 1 U 3.209e+05 0.00e+00 e 0 146 149 0 351 4.154 2.363 1 U 5.093e+05 0.00e+00 e 0 146 154 0 352 2.105 1.975 1 U 4.103e+06 0.00e+00 e 0 148 149 0 356 112.744 7.464 1 U 0.000e+00 0.00e+00 - 0 156 157 0 357 112.744 6.852 1 U 0.000e+00 0.00e+00 - 0 156 158 0 361 34.082 2.363 1 U 0.000e+00 0.00e+00 - 0 151 154 0 363 4.154 8.485 1 U 3.408e+05 0.00e+00 e 0 146 162 0 364 2.105 8.485 1 U 4.967e+04 0.00e+00 e 0 148 162 0 365 1.975 8.485 1 U 5.290e+04 0.00e+00 e 0 149 162 0 366 2.363 8.485 1 U 9.578e+03 0.00e+00 e 0 154 162 0 372 4.608 8.485 1 U 3.416e+05 0.00e+00 e 0 164 162 0 373 2.821 8.485 1 U 2.633e+05 0.00e+00 e 0 166 162 0 374 2.767 8.485 1 U 3.433e+05 0.00e+00 e 0 167 162 0 377 2.821 2.767 1 U 5.948e+06 0.00e+00 e 0 166 167 0 381 4.608 2.821 1 U 6.774e+05 0.00e+00 e 0 164 166 0 382 4.608 2.767 1 U 7.798e+05 0.00e+00 e 0 164 167 0 388 7.801 8.485 1 U 4.292e+05 0.00e+00 e 0 173 162 0 393 4.608 7.801 1 U 3.051e+05 0.00e+00 e 0 164 173 0 394 2.821 7.801 1 U 5.200e+04 0.00e+00 e 0 166 173 0 395 2.767 7.801 1 U 1.347e+05 0.00e+00 e 0 167 173 0 396 4.749 7.801 1 U 1.375e+05 0.00e+00 e 0 175 173 0 397 3.095 7.801 1 U 7.550e+05 0.00e+00 e 0 179 173 0 399 3.095 7.224 1 U 1.351e+06 0.00e+00 e 0 179 180 0 401 3.095 7.201 1 U 3.453e+05 0.00e+00 e 0 179 181 0 414 7.201 7.224 1 U 7.650e+06 0.00e+00 e 0 181 180 0 416 4.749 3.073 1 U 7.444e+05 0.00e+00 e 0 175 179 0 423 4.749 7.902 1 U 3.239e+05 0.00e+00 e 0 175 196 0 424 3.095 7.902 1 U 3.659e+05 0.00e+00 e 0 179 196 0 430 4.727 7.902 1 U 1.897e+05 0.00e+00 e 0 198 196 0 431 3.288 7.902 1 U 2.667e+05 0.00e+00 e 0 200 196 0 432 2.775 7.902 1 U 5.349e+05 0.00e+00 e 0 201 196 0 435 3.288 2.775 1 U 6.453e+06 0.00e+00 e 0 200 201 0 439 4.727 3.288 1 U 7.256e+05 0.00e+00 e 0 198 200 0 440 4.727 2.775 1 U 2.761e+05 0.00e+00 e 0 198 201 0 442 122.081 7.902 1 U 0.000e+00 0.00e+00 - 0 195 196 0 446 5.177 3.970 1 U 1.774e+06 0.00e+00 e 0 46 72 0 447 5.177 3.890 1 U 5.199e+05 0.00e+00 e 0 46 73 0 453 4.454 8.140 3 U 7.885e+04 0.00e+00 e 0 27 44 0 454 5.178 7.318 3 U 8.274e+04 0.00e+00 e 0 46 57 0 455 4.640 7.318 4 U 1.986e+05 0.00e+00 e 0 0 0 0 456 3.868 7.318 4 U 1.549e+05 0.00e+00 e 0 91 57 0 457 3.186 7.318 4 U 6.895e+04 0.00e+00 e 0 92 57 0 458 3.813 3.316 4 U 5.416e+05 0.00e+00 e 0 0 0 0 459 3.865 3.317 4 U 8.095e+05 0.00e+00 e 0 0 0 0 460 3.954 3.317 3 U 2.022e+05 0.00e+00 e 0 72 50 0 461 4.147 3.293 3 U 1.299e+05 0.00e+00 e 0 98 200 0 462 4.134 2.758 3 U 1.630e+05 0.00e+00 e 0 98 201 0 463 4.451 2.777 3 U 1.184e+05 0.00e+00 e 0 89 121 0 464 3.317 8.526 3 U 1.044e+05 0.00e+00 e 0 50 77 0 465 3.965 8.521 3 U 4.799e+04 0.00e+00 e 0 72 77 0 466 4.275 8.527 3 U 1.156e+05 0.00e+00 e 0 63 77 0 467 4.261 7.991 3 U 1.185e+05 0.00e+00 e 0 63 106 0 468 4.465 7.991 3 U 4.536e+04 0.00e+00 e 0 89 106 0 469 3.320 7.765 3 U 7.983e+04 0.00e+00 e 0 50 87 0 470 4.147 7.906 3 U 2.551e+05 0.00e+00 e 0 98 130 0 471 4.154 7.800 3 U 2.412e+04 0.00e+00 e 0 146 173 0 472 2.828 7.554 4 U 1.257e+05 0.00e+00 e 0 0 0 0 473 2.828 7.568 4 U 1.059e+05 0.00e+00 e 0 0 0 0 474 1.397 7.570 3 U 3.288e+04 0.00e+00 e 0 80 125 0 475 1.391 6.885 3 U 3.271e+04 0.00e+00 e 0 80 126 0 476 1.384 7.222 4 U 4.396e+04 0.00e+00 e 0 0 0 0 477 4.757 7.226 3 U 2.968e+05 0.00e+00 e 0 175 180 0 478 4.753 7.201 3 U 1.363e+05 0.00e+00 e 0 175 181 0 479 2.753 7.199 4 U 1.780e+05 0.00e+00 e 0 0 0 0 480 2.763 7.224 4 U 2.429e+05 0.00e+00 e 0 0 0 0 481 3.196 7.225 4 U 1.411e+05 0.00e+00 e 0 0 0 0 482 3.202 7.201 4 U 5.820e+04 0.00e+00 e 0 0 0 0 483 3.317 7.224 4 U 1.488e+05 0.00e+00 e 0 20 180 0 484 3.317 7.201 4 U 1.051e+05 0.00e+00 e 0 20 181 0 485 3.013 7.202 4 U 1.612e+05 0.00e+00 e 0 21 181 0 486 3.013 7.225 4 U 2.362e+04 0.00e+00 e 0 21 180 0 487 4.134 2.579 3 U 1.014e+05 0.00e+00 e 0 98 135 0 488 4.141 2.781 3 U 2.672e+05 0.00e+00 e 0 98 201 0 489 4.281 1.446 3 U 4.203e+05 0.00e+00 e 0 63 99 0 490 3.343 1.387 4 U 3.054e+04 0.00e+00 e 0 0 0 0 491 3.300 1.449 3 U 3.921e+05 0.00e+00 e 0 200 99 0 492 2.792 1.448 3 U 1.672e+05 0.00e+00 e 0 201 99 0 493 2.955 7.554 3 U 5.493e+04 0.00e+00 e 0 120 125 0 494 4.463 7.555 3 U 6.321e+04 0.00e+00 e 0 89 125 0 495 2.359 7.906 3 U 5.226e+04 0.00e+00 e 0 154 130 0 496 4.724 3.030 4 U 8.636e+04 0.00e+00 e 0 0 0 0 498 4.922 7.221 1 U 0.000e+00 0.00e+00 - 0 132 180 0 499 4.922 7.202 1 U 0.000e+00 0.00e+00 - 0 132 181 0 500 4.910 7.905 1 U 3.087e+05 0.00e+00 e 0 132 196 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 . . 30917 1 2 . . H 1 H . . 9.9972 ppm . . . 4.695 . . 30917 1 stop_ save_