######################### # 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 30260 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 4 _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 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 H # INAME 2 h # CYANAFORMAT Hh 3 9.106 1.472 1 T 2.291e+06 0.00e+00 a 0 119 122 0 4 7.781 1.396 1 T 3.418e+06 0.00e+00 a 0 205 208 0 5 8.943 4.436 1 T 5.386e+05 0.00e+00 a 0 242 244 0 6 8.775 5.800 1 T 4.537e+05 0.00e+00 a 0 260 262 0 8 9.029 3.010 1 T 9.306e+05 0.00e+00 a 0 271 275 0 9 9.029 2.928 1 T 7.742e+05 0.00e+00 a 0 271 276 0 10 8.839 5.713 1 T 5.277e+05 0.00e+00 a 0 108 110 0 11 8.839 3.050 1 T 7.888e+05 0.00e+00 a 0 108 112 0 12 8.839 2.629 1 T 5.512e+05 0.00e+00 a 0 108 0 0 13 8.775 3.043 1 T 9.206e+05 0.00e+00 a 0 260 0 0 14 8.775 2.628 1 T 5.437e+05 0.00e+00 a 0 260 0 0 16 9.251 3.304 1 T 1.234e+06 0.00e+00 a 0 42 48 0 17 8.192 5.599 1 T 3.871e+05 0.00e+00 a 0 31 33 0 18 8.192 2.862 1 T 8.719e+05 0.00e+00 a 0 31 35 0 19 8.192 2.488 1 T 2.848e+05 0.00e+00 a 0 31 36 0 20 8.123 3.048 1 T 7.574e+05 0.00e+00 a 0 349 353 0 21 8.123 2.806 1 T 1.290e+06 0.00e+00 a 0 349 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8.991 1 T 2.047e+05 0.00e+00 a 0 0 156 0 332 2.010 8.927 1 T 1.423e+06 0.00e+00 a 0 246 242 0 333 2.010 8.775 1 T 7.066e+05 0.00e+00 a 0 246 260 0 334 1.807 8.659 1 T 4.069e+06 0.00e+00 a 0 0 0 0 335 1.690 8.617 1 T 3.336e+06 0.00e+00 a 0 133 129 0 336 1.472 8.617 1 T 2.726e+06 0.00e+00 a 0 122 129 0 337 1.703 8.991 1 T 2.327e+06 0.00e+00 a 0 160 156 0 338 1.472 9.106 1 T 2.878e+06 0.00e+00 a 0 122 119 0 339 1.544 8.873 1 T 2.677e+06 0.00e+00 a 0 94 90 0 340 1.632 8.689 1 T 5.356e+06 0.00e+00 a 0 300 0 0 341 1.339 8.689 1 T 4.278e+06 0.00e+00 a 0 299 0 0 342 1.134 8.689 1 T 1.756e+06 0.00e+00 a 0 304 0 0 343 1.396 8.659 1 T 3.335e+06 0.00e+00 a 0 208 198 0 344 1.620 8.661 1 T 3.412e+06 0.00e+00 a 0 0 0 0 345 1.463 8.927 1 T 1.093e+06 0.00e+00 a 0 0 242 0 346 1.402 8.991 1 T 7.976e+05 0.00e+00 a 0 208 156 0 347 1.192 8.637 1 T 2.067e+05 0.00e+00 a 0 0 360 0 348 0.920 8.768 1 T 1.512e+06 0.00e+00 a 0 0 260 0 349 0.886 8.689 1 T 2.648e+06 0.00e+00 a 0 105 0 0 350 0.617 8.694 1 T 1.896e+06 0.00e+00 a 0 326 322 0 351 0.932 8.927 1 T 1.255e+06 0.00e+00 a 0 257 242 0 352 0.876 8.873 1 T 2.108e+06 0.00e+00 a 0 105 90 0 353 0.937 8.991 1 T 7.251e+05 0.00e+00 a 0 257 156 0 354 6.663 9.029 1 T 1.353e+05 0.00e+00 a 0 279 271 0 356 2.838 8.689 1 T 4.938e+06 0.00e+00 a 0 0 295 0 357 6.964 8.690 1 T 1.379e+06 0.00e+00 a 0 278 0 0 358 8.123 8.694 1 T 3.508e+05 0.00e+00 a 0 349 322 0 360 8.694 8.873 1 T 1.012e+06 0.00e+00 a 0 66 90 0 361 8.927 9.106 1 T 1.973e+06 0.00e+00 a 0 242 119 0 362 8.664 8.927 1 T 3.133e+05 0.00e+00 a 0 215 242 0 363 8.715 9.029 1 T 4.724e+05 0.00e+00 a 0 66 271 0 364 8.617 9.106 1 T 2.076e+05 0.00e+00 a 0 129 119 0 365 8.123 8.637 1 T 6.979e+05 0.00e+00 a 0 349 360 0 366 2.695 6.896 1 T 5.041e+06 0.00e+00 a 0 0 60 0 367 2.837 6.896 1 T 4.619e+06 0.00e+00 a 0 0 60 0 368 2.690 6.761 1 T 9.454e+05 0.00e+00 a 0 0 74 0 369 3.231 7.333 1 T 4.278e+06 0.00e+00 a 0 14 15 0 370 3.123 7.279 1 T 1.620e+06 0.00e+00 a 0 0 62 0 371 3.307 7.259 1 T 1.076e+06 0.00e+00 a 0 48 16 0 372 3.311 7.156 1 T 4.030e+06 0.00e+00 a 0 48 56 0 373 3.129 7.162 1 T 2.788e+05 0.00e+00 a 0 0 56 0 374 3.304 6.974 1 T 5.176e+06 0.00e+00 a 0 48 55 0 375 3.304 6.896 1 T 3.991e+05 0.00e+00 a 0 48 60 0 376 3.232 6.857 1 T 4.778e+05 0.00e+00 a 0 14 338 0 377 3.010 6.964 1 T 4.963e+06 0.00e+00 a 0 275 278 0 378 2.930 6.964 1 T 5.683e+06 0.00e+00 a 0 0 278 0 379 3.032 6.897 1 T 1.443e+06 0.00e+00 a 0 0 0 0 380 2.946 6.757 1 T 1.218e+06 0.00e+00 a 0 72 74 0 381 2.839 6.762 1 T 8.508e+05 0.00e+00 a 0 0 74 0 382 3.124 6.655 1 T 1.097e+06 0.00e+00 a 0 0 279 0 383 3.031 6.582 1 T 3.798e+05 0.00e+00 a 0 364 371 0 384 3.010 6.660 1 T 4.273e+05 0.00e+00 a 0 275 279 0 385 2.929 6.656 1 T 4.353e+05 0.00e+00 a 0 276 279 0 386 2.913 6.579 1 T 4.386e+05 0.00e+00 a 0 365 371 0 387 3.130 6.970 1 T 6.144e+05 0.00e+00 a 0 0 0 0 388 3.938 7.333 1 T 1.838e+05 0.00e+00 a 0 5 15 0 391 3.615 7.781 1 T 1.001e+06 0.00e+00 a 0 201 205 0 392 3.097 7.781 1 T 2.464e+05 0.00e+00 a 0 0 205 0 393 2.801 7.781 1 T 2.060e+05 0.00e+00 a 0 188 205 0 394 4.202 7.781 1 T 1.281e+06 0.00e+00 a 0 200 205 0 395 4.683 7.781 1 T 1.616e+06 0.00e+00 a 0 207 205 0 396 5.020 7.781 1 T 3.570e+05 0.00e+00 a 0 131 205 0 397 6.946 7.653 1 T 3.161e+07 0.00e+00 a 0 194 193 0 398 6.585 7.549 1 T 4.895e+07 0.00e+00 a 0 371 370 0 400 4.948 7.333 1 T 1.028e+06 0.00e+00 a 0 10 15 0 402 4.946 7.259 1 T 2.435e+05 0.00e+00 a 0 0 16 0 403 4.844 7.161 1 T 6.098e+05 0.00e+00 a 0 44 56 0 404 5.233 7.155 1 T 7.547e+05 0.00e+00 a 0 351 56 0 405 5.599 7.157 1 T 2.558e+06 0.00e+00 a 0 33 56 0 406 5.233 6.988 1 T 2.904e+05 0.00e+00 a 0 351 55 0 407 5.233 6.856 1 T 9.598e+05 0.00e+00 a 0 351 0 0 408 5.103 6.896 1 T 2.323e+06 0.00e+00 a 0 68 60 0 409 5.103 6.971 1 T 2.565e+05 0.00e+00 a 0 68 55 0 410 5.103 6.760 1 T 4.686e+05 0.00e+00 a 0 68 74 0 411 4.923 6.964 1 T 1.428e+06 0.00e+00 a 0 0 278 0 412 4.859 6.897 1 T 9.682e+05 0.00e+00 a 0 0 60 0 413 4.923 6.758 1 T 4.187e+05 0.00e+00 a 0 0 74 0 414 4.619 6.993 1 T 3.537e+05 0.00e+00 a 0 0 55 0 415 4.618 6.860 1 T 2.153e+05 0.00e+00 a 0 362 338 0 416 4.307 6.964 1 T 7.453e+05 0.00e+00 a 0 324 278 0 417 4.220 6.896 1 T 1.232e+06 0.00e+00 a 0 0 60 0 418 4.220 6.759 1 T 4.568e+05 0.00e+00 a 0 297 74 0 419 4.307 6.652 1 T 2.771e+05 0.00e+00 a 0 324 279 0 420 4.930 6.658 1 T 1.968e+05 0.00e+00 a 0 0 279 0 421 4.842 6.756 1 T 3.098e+05 0.00e+00 a 0 0 74 0 424 2.862 7.157 1 T 2.010e+05 0.00e+00 a 0 35 56 0 425 3.030 7.550 1 T 6.278e+05 0.00e+00 a 0 364 370 0 426 2.912 7.549 1 T 7.330e+05 0.00e+00 a 0 365 370 0 427 3.304 7.333 1 T 5.870e+05 0.00e+00 a 0 48 15 0 428 3.231 7.263 1 T 9.464e+05 0.00e+00 a 0 14 16 0 429 5.599 6.975 1 T 1.969e+05 0.00e+00 a 0 33 55 0 430 5.607 6.856 1 T 5.367e+05 0.00e+00 a 0 0 0 0 431 5.800 6.964 1 T 5.331e+05 0.00e+00 a 0 262 278 0 432 5.807 6.897 1 T 3.097e+05 0.00e+00 a 0 0 60 0 433 6.855 7.333 1 T 5.381e+05 0.00e+00 a 0 338 15 0 434 6.863 7.276 1 T 7.837e+05 0.00e+00 a 0 338 62 0 435 6.999 7.276 1 T 8.838e+06 0.00e+00 a 0 0 62 0 436 6.863 7.154 1 T 6.059e+06 0.00e+00 a 0 338 56 0 437 6.659 6.964 1 T 1.194e+07 0.00e+00 a 0 279 278 0 438 7.333 8.190 1 T 2.598e+05 0.00e+00 a 0 15 31 0 439 8.701 2.929 1 T 2.167e+06 0.00e+00 a 0 0 0 0 440 8.694 2.488 1 T 3.118e+05 0.00e+00 a 0 0 36 0 441 8.617 1.471 1 T 2.045e+06 0.00e+00 a 0 129 122 0 442 8.692 1.186 1 T 4.729e+05 0.00e+00 a 0 0 331 0 443 9.106 2.010 1 T 1.944e+05 0.00e+00 a 0 119 246 0 445 8.691 0.867 1 T 1.071e+06 0.00e+00 a 0 0 0 0 447 3.616 4.211 1 T 1.068e+07 0.00e+00 a 0 201 200 0 448 2.498 5.236 1 T 2.404e+05 0.00e+00 a 0 36 351 0 449 2.807 5.232 1 T 8.001e+05 0.00e+00 a 0 354 351 0 450 3.064 5.234 1 T 1.193e+06 0.00e+00 a 0 353 351 0 451 1.694 3.605 1 T 2.027e+05 0.00e+00 a 0 133 201 0 452 1.524 3.605 1 T 1.127e+05 0.00e+00 a 0 139 201 0 453 1.405 3.598 1 T 2.366e+05 0.00e+00 a 0 0 201 0 454 2.638 3.042 1 T 2.311e+07 0.00e+00 a 0 265 264 0 455 2.498 2.862 1 T 1.426e+07 0.00e+00 a 0 36 35 0 456 0.623 3.114 1 T 1.076e+06 0.00e+00 a 0 326 336 0 457 0.879 3.305 1 T 5.138e+05 0.00e+00 a 0 105 48 0 458 0.911 3.115 1 T 2.208e+06 0.00e+00 a 0 327 336 0 459 0.930 3.206 1 T 3.384e+05 0.00e+00 a 0 257 170 0 460 1.196 3.110 1 T 2.398e+06 0.00e+00 a 0 331 336 0 461 1.324 3.116 1 T 2.416e+06 0.00e+00 a 0 299 336 0 462 1.463 2.626 1 T 1.409e+06 0.00e+00 a 0 223 0 0 463 0.866 2.490 1 T 1.077e+06 0.00e+00 a 0 303 36 0 464 1.126 2.491 1 T 1.080e+06 0.00e+00 a 0 304 36 0 466 0.917 3.013 1 T 5.047e+05 0.00e+00 a 0 327 275 0 467 0.870 2.937 1 T 2.716e+06 0.00e+00 a 0 0 72 0 468 0.866 2.862 1 T 5.705e+05 0.00e+00 a 0 303 35 0 469 1.130 2.938 1 T 2.466e+06 0.00e+00 a 0 304 72 0 470 1.340 2.938 1 T 2.911e+06 0.00e+00 a 0 299 72 0 471 1.520 3.210 1 T 1.111e+06 0.00e+00 a 0 139 170 0 472 1.464 3.145 1 T 3.470e+06 0.00e+00 a 0 223 229 0 473 1.643 3.204 1 T 9.647e+05 0.00e+00 a 0 224 170 0 474 1.633 2.939 1 T 2.438e+06 0.00e+00 a 0 300 72 0 475 1.810 3.138 1 T 2.422e+06 0.00e+00 a 0 221 229 0 476 1.123 2.865 1 T 5.038e+05 0.00e+00 a 0 304 35 0 477 1.621 3.138 1 T 2.713e+06 0.00e+00 a 0 224 229 0 478 1.783 3.207 1 T 8.154e+05 0.00e+00 a 0 161 170 0 479 1.688 3.105 1 T 1.892e+06 0.00e+00 a 0 0 0 0 480 1.809 2.631 1 T 1.775e+05 0.00e+00 a 0 221 0 0 481 0.869 2.700 1 T 1.806e+05 0.00e+00 a 0 303 307 0 482 0.928 2.627 1 T 1.965e+05 0.00e+00 a 0 257 0 0 483 0.930 2.010 1 T 5.015e+06 0.00e+00 a 0 257 246 0 484 0.941 1.783 1 T 6.411e+05 0.00e+00 a 0 257 161 0 485 0.937 1.710 1 T 5.968e+05 0.00e+00 a 0 257 160 0 486 1.130 1.627 1 T 1.476e+06 0.00e+00 a 0 304 300 0 487 0.937 1.541 1 T 2.393e+06 0.00e+00 a 0 257 166 0 488 0.630 1.311 1 T 1.226e+06 0.00e+00 a 0 326 299 0 489 0.873 1.325 1 T 2.692e+06 0.00e+00 a 0 0 299 0 490 0.864 1.117 1 T 5.976e+06 0.00e+00 a 0 303 304 0 491 0.625 1.191 1 T 1.605e+06 0.00e+00 a 0 326 331 0 492 0.624 0.915 1 T 7.390e+06 0.00e+00 a 0 326 327 0 493 1.336 1.628 1 T 7.786e+06 0.00e+00 a 0 299 300 0 494 0.864 1.555 1 T 1.448e+06 0.00e+00 a 0 0 94 0 495 0.933 1.474 1 T 1.445e+06 0.00e+00 a 0 257 122 0 496 0.941 1.396 1 T 1.552e+06 0.00e+00 a 0 257 0 0 501 5.807 3.033 1 T 8.479e+05 0.00e+00 a 0 262 264 0 502 5.804 2.929 1 T 1.647e+05 0.00e+00 a 0 262 276 0 504 5.807 2.696 1 T 2.037e+05 0.00e+00 a 0 262 307 0 506 5.718 3.045 1 T 1.287e+06 0.00e+00 a 0 110 112 0 507 5.719 2.691 1 T 1.329e+05 0.00e+00 a 0 110 307 0 508 5.712 1.469 1 T 5.196e+05 0.00e+00 a 0 110 122 0 509 5.719 0.938 1 T 3.379e+05 0.00e+00 a 0 110 257 0 512 5.608 3.050 1 T 4.707e+05 0.00e+00 a 0 33 0 0 513 5.606 3.302 1 T 2.836e+05 0.00e+00 a 0 33 48 0 514 5.602 3.223 1 T 1.636e+05 0.00e+00 a 0 33 14 0 515 5.604 2.936 1 T 1.098e+05 0.00e+00 a 0 33 72 0 516 5.605 2.863 1 T 1.014e+06 0.00e+00 a 0 33 35 0 523 5.241 3.050 1 T 2.455e+06 0.00e+00 a 0 0 0 0 524 5.244 2.920 1 T 2.064e+05 0.00e+00 a 0 351 0 0 525 5.241 2.806 1 T 1.447e+06 0.00e+00 a 0 351 354 0 526 5.241 2.489 1 T 4.112e+05 0.00e+00 a 0 351 36 0 527 5.088 3.307 1 T 1.994e+05 0.00e+00 a 0 68 48 0 529 5.087 2.824 1 T 1.988e+06 0.00e+00 a 0 68 308 0 530 5.085 2.752 1 T 1.580e+05 0.00e+00 a 0 0 0 0 531 5.088 2.700 1 T 2.685e+06 0.00e+00 a 0 0 0 0 532 5.088 2.635 1 T 2.807e+05 0.00e+00 a 0 68 0 0 533 5.085 1.328 1 T 1.476e+05 0.00e+00 a 0 68 299 0 535 5.086 0.862 1 T 5.032e+05 0.00e+00 a 0 68 303 0 536 5.027 1.480 1 T 5.821e+05 0.00e+00 a 0 131 122 0 537 5.032 0.941 1 T 2.908e+05 0.00e+00 a 0 131 257 0 540 5.019 1.784 1 T 1.723e+05 0.00e+00 a 0 131 161 0 541 5.021 1.686 1 T 3.203e+06 0.00e+00 a 0 131 133 0 542 5.021 1.517 1 T 7.285e+05 0.00e+00 a 0 131 139 0 543 5.017 1.399 1 T 7.890e+05 0.00e+00 a 0 131 0 0 545 4.949 3.227 1 T 4.156e+06 0.00e+00 a 0 10 14 0 547 4.925 3.008 1 T 3.553e+06 0.00e+00 a 0 273 275 0 548 4.924 2.927 1 T 3.169e+06 0.00e+00 a 0 273 276 0 549 4.923 2.623 1 T 1.540e+05 0.00e+00 a 0 0 0 0 550 4.924 1.621 1 T 2.429e+05 0.00e+00 a 0 273 300 0 551 4.925 1.334 1 T 2.357e+05 0.00e+00 a 0 0 299 0 556 4.855 3.304 1 T 9.863e+06 0.00e+00 a 0 44 48 0 557 4.857 2.827 1 T 4.171e+05 0.00e+00 a 0 44 308 0 558 4.854 2.701 1 T 2.800e+05 0.00e+00 a 0 44 307 0 561 4.844 3.223 1 T 3.413e+05 0.00e+00 a 0 44 14 0 571 4.680 1.397 1 T 5.792e+06 0.00e+00 a 0 207 208 0 572 4.653 3.106 1 T 4.706e+05 0.00e+00 a 0 121 141 0 573 4.648 2.623 1 T 2.787e+05 0.00e+00 a 0 0 0 0 574 4.642 2.010 1 T 2.024e+05 0.00e+00 a 0 217 246 0 575 4.654 1.471 1 T 7.744e+06 0.00e+00 a 0 121 122 0 577 4.646 0.933 1 T 6.194e+05 0.00e+00 a 0 217 257 0 578 4.619 3.019 1 T 1.770e+06 0.00e+00 a 0 0 0 0 579 4.618 2.913 1 T 1.898e+06 0.00e+00 a 0 362 365 0 580 4.639 1.616 1 T 1.943e+06 0.00e+00 a 0 217 224 0 581 4.611 2.805 1 T 1.529e+05 0.00e+00 a 0 0 0 0 582 4.600 1.785 1 T 1.750e+06 0.00e+00 a 0 158 161 0 583 4.605 1.518 1 T 8.299e+05 0.00e+00 a 0 0 0 0 584 4.584 3.209 1 T 4.254e+05 0.00e+00 a 0 158 170 0 585 4.586 1.712 1 T 1.810e+06 0.00e+00 a 0 158 160 0 592 4.424 3.064 1 T 1.327e+06 0.00e+00 a 0 0 0 0 593 4.423 2.802 1 T 9.252e+05 0.00e+00 a 0 0 188 0 594 4.429 2.623 1 T 1.755e+05 0.00e+00 a 0 0 0 0 595 4.429 2.010 1 T 1.456e+06 0.00e+00 a 0 244 246 0 602 4.429 0.939 1 T 2.050e+06 0.00e+00 a 0 244 257 0 603 4.429 0.899 1 T 1.677e+06 0.00e+00 a 0 0 0 0 606 4.314 2.700 1 T 1.438e+05 0.00e+00 a 0 0 307 0 607 4.318 2.622 1 T 1.529e+05 0.00e+00 a 0 0 0 0 608 4.318 1.543 1 T 1.263e+06 0.00e+00 a 0 92 94 0 610 4.314 0.932 1 T 2.936e+06 0.00e+00 a 0 0 0 0 611 4.317 0.866 1 T 2.871e+06 0.00e+00 a 0 0 0 0 613 4.302 3.114 1 T 1.427e+06 0.00e+00 a 0 324 336 0 614 4.311 3.045 1 T 3.832e+05 0.00e+00 a 0 92 112 0 615 4.306 2.809 1 T 3.350e+05 0.00e+00 a 0 324 354 0 616 4.296 1.311 1 T 7.382e+05 0.00e+00 a 0 324 299 0 617 4.302 1.190 1 T 7.703e+05 0.00e+00 a 0 324 331 0 618 4.302 0.620 1 T 1.162e+06 0.00e+00 a 0 324 326 0 620 4.224 2.940 1 T 4.046e+05 0.00e+00 a 0 0 72 0 621 4.221 2.824 1 T 1.864e+05 0.00e+00 a 0 297 308 0 622 4.224 2.701 1 T 2.141e+05 0.00e+00 a 0 297 307 0 624 4.220 1.627 1 T 8.287e+05 0.00e+00 a 0 297 300 0 627 4.221 1.331 1 T 1.392e+06 0.00e+00 a 0 297 299 0 628 4.221 1.124 1 T 7.504e+05 0.00e+00 a 0 297 304 0 629 4.221 0.864 1 T 1.178e+06 0.00e+00 a 0 297 303 0 630 4.201 3.597 1 T 1.463e+07 0.00e+00 a 0 200 201 0 634 4.203 1.395 1 T 3.640e+05 0.00e+00 a 0 200 0 0 639 5.088 4.213 1 T 2.135e+06 0.00e+00 a 0 68 0 0 641 5.088 4.322 1 T 1.801e+05 0.00e+00 a 0 68 92 0 642 5.241 4.294 1 T 1.452e+05 0.00e+00 a 0 351 324 0 643 5.718 4.310 1 T 1.553e+05 0.00e+00 a 0 110 92 0 644 5.241 5.599 1 T 5.710e+06 0.00e+00 a 0 351 33 0 645 4.923 5.803 1 T 1.716e+05 0.00e+00 a 0 273 262 0 646 4.653 5.709 1 T 2.425e+05 0.00e+00 a 0 121 110 0 647 4.429 5.803 1 T 1.580e+05 0.00e+00 a 0 244 262 0 648 4.318 5.714 1 T 1.822e+05 0.00e+00 a 0 92 110 0 649 4.220 5.083 1 T 4.083e+05 0.00e+00 a 0 297 68 0 650 1.514 8.991 1 T 7.763e+05 0.00e+00 a 0 330 156 0 651 1.805 8.927 1 T 3.864e+05 0.00e+00 a 0 221 242 0 652 1.794 8.991 1 T 1.144e+06 0.00e+00 a 0 161 156 0 653 1.626 8.927 1 T 4.087e+05 0.00e+00 a 0 224 242 0 654 1.549 9.028 1 T 4.935e+05 0.00e+00 a 0 94 271 0 655 1.456 8.769 1 T 1.566e+05 0.00e+00 a 0 223 260 0 656 1.329 8.870 1 T 1.557e+05 0.00e+00 a 0 299 90 0 657 0.623 8.629 1 T 1.420e+05 0.00e+00 a 0 326 360 0 658 2.930 8.870 1 T 2.513e+05 0.00e+00 a 0 0 90 0 660 4.830 8.191 1 T 2.746e+05 0.00e+00 a 0 44 31 0 661 4.422 7.777 1 T 1.497e+05 0.00e+00 a 0 0 205 0 662 5.091 9.251 1 T 1.459e+05 0.00e+00 a 0 68 42 0 663 5.818 9.106 1 T 6.777e+06 0.00e+00 a 0 262 119 0 664 5.701 9.029 1 T 1.342e+06 0.00e+00 a 0 110 271 0 665 5.612 7.333 1 T 1.819e+05 0.00e+00 a 0 33 15 0 667 6.978 7.548 1 T 2.976e+05 0.00e+00 a 0 55 370 0 668 6.583 7.266 1 T 3.813e+05 0.00e+00 a 0 371 16 0 669 6.585 7.333 1 T 3.347e+05 0.00e+00 a 0 371 15 0 670 8.641 8.991 1 T 2.931e+05 0.00e+00 a 0 198 156 0 671 8.870 9.029 1 T 2.351e+06 0.00e+00 a 0 90 271 0 672 9.251 9.251 1 T 3.697e+07 0.00e+00 a 0 42 42 0 673 9.107 9.106 1 T 4.033e+07 0.00e+00 a 0 119 119 0 674 9.029 9.029 1 T 4.068e+07 0.00e+00 a 0 271 271 0 675 8.991 8.991 1 T 4.697e+07 0.00e+00 a 0 156 156 0 676 8.927 8.927 1 T 3.012e+07 0.00e+00 a 0 242 242 0 677 8.867 8.865 1 T 5.267e+07 0.00e+00 a 0 90 90 0 678 8.618 8.619 1 T 6.166e+07 0.00e+00 a 0 129 129 0 680 8.190 8.189 1 T 2.689e+07 0.00e+00 a 0 31 31 0 681 8.117 8.118 1 T 3.146e+07 0.00e+00 a 0 349 349 0 682 8.685 8.686 1 T 1.586e+08 0.00e+00 a 0 322 295 0 295 295 66 295 322 322 295 322 66 322 322 66 295 66 66 66 683 8.764 8.765 1 T 3.029e+07 0.00e+00 a 0 260 260 0 684 7.778 7.777 1 T 7.077e+07 0.00e+00 a 0 205 205 0 685 7.653 7.654 1 T 4.709e+07 0.00e+00 a 0 193 193 0 686 7.550 7.550 1 T 5.501e+07 0.00e+00 a 0 370 370 0 687 7.333 7.333 1 T 1.421e+08 0.00e+00 a 0 15 15 0 688 7.275 7.274 1 T 1.671e+08 0.00e+00 a 0 62 62 0 689 7.159 7.159 1 T 6.814e+07 0.00e+00 a 0 56 56 0 690 6.994 6.993 1 T 9.107e+07 0.00e+00 a 0 55 55 0 691 6.956 6.956 1 T 2.174e+08 0.00e+00 a 0 194 194 0 692 6.899 6.898 1 T 1.578e+08 0.00e+00 a 0 60 60 0 694 6.762 6.760 1 T 1.797e+08 0.00e+00 a 0 74 74 0 695 6.655 6.654 1 T 1.835e+08 0.00e+00 a 0 279 279 0 696 6.581 6.579 1 T 5.492e+07 0.00e+00 a 0 371 371 0 697 5.807 5.806 1 T 2.083e+07 0.00e+00 a 0 262 262 0 698 5.712 5.710 1 T 2.378e+07 0.00e+00 a 0 110 110 0 699 5.599 5.598 1 T 2.668e+07 0.00e+00 a 0 33 33 0 700 5.240 5.238 1 T 1.275e+07 0.00e+00 a 0 351 351 0 701 5.086 5.085 1 T 4.788e+06 0.00e+00 a 0 68 68 0 702 5.019 5.018 1 T 2.140e+06 0.00e+00 a 0 131 131 0 703 4.942 4.941 1 T 8.984e+05 0.00e+00 a 0 10 10 0 704 4.422 4.421 1 T 3.805e+07 0.00e+00 a 0 185 185 0 705 4.308 4.307 1 T 5.608e+07 0.00e+00 a 0 324 324 0 706 4.200 4.201 1 T 3.944e+07 0.00e+00 a 0 200 200 0 707 3.965 3.964 1 T 2.442e+07 0.00e+00 a 0 5 5 0 708 3.614 3.615 1 T 3.250e+07 0.00e+00 a 0 201 201 0 709 3.306 3.305 1 T 1.370e+08 0.00e+00 a 0 48 48 0 710 2.493 2.494 1 T 2.594e+07 0.00e+00 a 0 36 36 0 711 2.632 2.631 1 T 5.115e+07 0.00e+00 a 0 113 113 0 712 2.824 2.822 1 T 7.779e+07 0.00e+00 a 0 308 308 0 713 3.040 3.039 1 T 9.512e+07 0.00e+00 a 0 264 264 0 714 3.229 3.228 1 T 2.506e+08 0.00e+00 a 0 14 14 0 718 2.011 2.009 1 T 5.698e+07 0.00e+00 a 0 246 246 0 719 1.803 1.804 1 T 5.746e+07 0.00e+00 a 0 221 221 0 720 1.715 1.714 1 T 6.971e+07 0.00e+00 a 0 160 160 0 721 1.626 1.625 1 T 9.709e+07 0.00e+00 a 0 300 300 0 722 1.541 1.540 1 T 8.958e+07 0.00e+00 a 0 166 166 0 723 1.472 1.473 1 T 4.313e+08 0.00e+00 a 0 122 122 0 724 1.393 1.392 1 T 4.211e+08 0.00e+00 a 0 134 134 0 725 1.320 1.319 1 T 5.308e+07 0.00e+00 a 0 299 299 0 726 1.119 1.120 1 T 2.615e+07 0.00e+00 a 0 304 304 0 727 0.925 0.924 1 T 4.350e+08 0.00e+00 a 0 327 327 0 728 0.620 0.621 1 T 2.281e+07 0.00e+00 a 0 326 326 0 729 0.930 8.833 1 T 1.077e+06 0.00e+00 a 0 257 108 0 730 9.984 9.983 1 T 8.954e+07 0.00e+00 a 0 59 59 0 731 6.588 7.154 1 T 1.353e+05 0.00e+00 a 0 371 56 0 732 6.992 7.152 1 T 8.337e+05 0.00e+00 a 0 63 56 0 733 2.496 7.155 1 T 2.845e+05 0.00e+00 a 0 0 56 0 734 2.914 7.272 1 T 1.991e+05 0.00e+00 a 0 365 16 0 735 7.165 7.333 1 T 2.080e+06 0.00e+00 a 0 0 15 0 736 7.045 7.336 1 T 3.146e+05 0.00e+00 a 0 0 15 0 737 6.856 6.986 1 T 1.034e+07 0.00e+00 a 0 338 55 0 738 3.307 7.229 1 T 4.960e+05 0.00e+00 a 0 48 24 0 739 3.234 7.221 1 T 1.214e+05 0.00e+00 a 0 14 24 0 740 6.583 7.219 1 T 2.064e+05 0.00e+00 a 0 371 24 0 742 4.319 6.897 1 T 1.728e+05 0.00e+00 a 0 92 60 0 743 4.230 6.964 1 T 1.694e+05 0.00e+00 a 0 0 278 0 744 5.087 9.028 1 T 4.122e+05 0.00e+00 a 0 68 271 0 745 0.911 9.030 1 T 5.234e+05 0.00e+00 a 0 327 271 0 747 6.862 9.980 1 T 1.336e+05 0.00e+00 a 0 338 59 0 748 6.862 7.551 1 T 3.104e+05 0.00e+00 a 0 338 370 0 749 6.864 6.865 1 T 5.962e+07 0.00e+00 a 0 338 338 0 750 3.037 4.308 1 T 2.886e+05 0.00e+00 a 0 364 324 0 751 2.699 5.073 1 T 4.470e+05 0.00e+00 a 0 307 68 0 752 2.836 5.069 1 T 3.652e+05 0.00e+00 a 0 308 68 0 753 4.848 5.598 1 T 2.030e+05 0.00e+00 a 0 44 33 0 754 4.950 5.596 1 T 2.552e+05 0.00e+00 a 0 10 33 0 755 4.303 5.236 1 T 1.450e+05 0.00e+00 a 0 324 351 0 756 4.638 5.019 1 T 1.235e+05 0.00e+00 a 0 0 131 0 757 2.010 6.656 1 T 1.833e+05 0.00e+00 a 0 246 279 0 758 3.236 6.578 1 T 1.413e+05 0.00e+00 a 0 0 371 0 759 2.799 7.654 1 T 5.440e+05 0.00e+00 a 0 188 193 0 760 1.332 2.490 1 T 1.300e+05 0.00e+00 a 0 299 36 0 761 1.332 2.828 1 T 1.713e+05 0.00e+00 a 0 299 308 0 762 1.455 1.788 1 T 2.215e+06 0.00e+00 a 0 223 161 0 764 1.531 2.796 1 T 2.078e+05 0.00e+00 a 0 166 188 0 765 2.010 3.210 1 T 1.676e+05 0.00e+00 a 0 246 170 0 768 1.725 4.575 1 T 2.682e+05 0.00e+00 a 0 160 158 0 769 1.693 5.004 1 T 3.984e+05 0.00e+00 a 0 133 131 0 770 1.480 4.657 1 T 3.535e+05 0.00e+00 a 0 122 121 0 771 1.812 4.627 1 T 1.369e+05 0.00e+00 a 0 221 217 0 772 1.621 4.632 1 T 1.167e+05 0.00e+00 a 0 224 217 0 773 1.405 4.691 1 T 2.220e+05 0.00e+00 a 0 208 207 0 774 1.524 3.305 1 T 1.054e+05 0.00e+00 a 0 330 48 0 775 1.806 3.058 1 T 1.955e+05 0.00e+00 a 0 221 112 0 776 1.465 3.052 1 T 6.602e+05 0.00e+00 a 0 0 112 0 777 1.200 3.014 1 T 2.334e+05 0.00e+00 a 0 331 275 0 778 1.631 2.806 1 T 1.337e+05 0.00e+00 a 0 300 354 0 779 1.797 2.809 1 T 1.257e+05 0.00e+00 a 0 0 0 0 780 1.612 2.627 1 T 1.041e+05 0.00e+00 a 0 0 0 0 781 0.620 3.301 1 T 1.043e+05 0.00e+00 a 0 326 48 0 785 1.189 1.189 1 T 3.666e+07 0.00e+00 a 0 331 331 0 786 1.558 1.557 1 T 5.187e+07 0.00e+00 a 0 94 94 0 787 1.782 1.782 1 T 6.191e+07 0.00e+00 a 0 161 161 0 789 2.802 2.802 1 T 8.931e+07 0.00e+00 a 0 354 188 0 188 188 354 354 188 354 790 2.863 2.861 1 T 3.733e+07 0.00e+00 a 0 35 35 0 791 2.937 2.935 1 T 1.738e+08 0.00e+00 a 0 72 72 0 792 2.922 2.921 1 T 1.381e+08 0.00e+00 a 0 276 276 0 793 3.138 3.136 1 T 2.666e+08 0.00e+00 a 0 229 229 0 794 3.214 3.212 1 T 1.839e+08 0.00e+00 a 0 170 170 0 796 4.219 4.217 1 T 4.546e+07 0.00e+00 a 0 297 297 0 797 4.579 4.577 1 T 3.462e+06 0.00e+00 a 0 158 158 0 798 4.637 4.635 1 T 3.247e+06 0.00e+00 a 0 217 217 0 799 4.661 4.658 1 T 1.304e+06 0.00e+00 a 0 121 121 0 800 4.675 4.674 1 T 8.620e+05 0.00e+00 a 0 207 207 0 801 6.967 6.965 1 T 2.411e+08 0.00e+00 a 0 278 278 0 803 8.638 8.636 1 T 6.332e+07 0.00e+00 a 0 360 360 0 805 1.634 1.633 1 T 9.115e+07 0.00e+00 a 0 224 224 0 806 2.698 2.698 1 T 3.757e+07 0.00e+00 a 0 307 307 0 807 3.011 3.008 1 T 6.702e+07 0.00e+00 a 0 275 275 0 808 3.117 3.118 1 T 3.262e+08 0.00e+00 a 0 336 336 0 809 3.100 3.099 1 T 3.195e+08 0.00e+00 a 0 141 141 0 811 4.316 4.313 1 T 4.981e+07 0.00e+00 a 0 92 92 0 812 7.219 7.218 1 T 7.103e+07 0.00e+00 a 0 24 24 0 813 8.661 8.656 1 T 6.544e+07 0.00e+00 a 0 215 215 0 815 5.024 3.105 1 T 4.129e+05 0.00e+00 a 0 0 0 0 816 8.125 3.117 1 T 2.299e+05 0.00e+00 a 0 349 0 0 817 6.965 8.870 1 T 3.141e+05 0.00e+00 a 0 278 90 0 820 3.952 8.626 1 T 1.252e+05 0.00e+00 a 0 5 360 0 821 3.235 7.549 1 T 1.322e+05 0.00e+00 a 0 14 370 0 822 2.497 8.626 1 T 1.261e+05 0.00e+00 a 0 36 360 0 823 3.045 3.046 1 T 1.154e+08 0.00e+00 a 0 112 112 0 824 2.635 2.634 1 T 5.115e+07 0.00e+00 a 0 265 265 0 825 0.870 2.629 1 T 1.494e+05 0.00e+00 a 0 303 0 0 826 0.921 8.629 1 T 2.839e+05 0.00e+00 a 0 0 360 0 827 1.190 8.867 1 T 1.186e+05 0.00e+00 a 0 331 90 0 828 8.665 8.664 1 T 3.239e+07 0.00e+00 a 0 198 198 0 829 8.698 8.697 1 T 1.450e+08 0.00e+00 a 0 66 66 0 830 8.788 8.787 1 T 1.348e+07 0.00e+00 a 0 8 8 0 831 8.833 8.832 1 T 1.399e+07 0.00e+00 a 0 108 108 0 837 7.253 7.252 1 T 1.421e+08 0.00e+00 a 0 16 16 0 839 7.004 7.003 1 T 3.964e+07 0.00e+00 a 0 63 63 0 840 6.921 6.920 1 T 1.104e+08 0.00e+00 a 0 73 73 0 846 4.609 4.609 1 T 3.338e+06 0.00e+00 a 0 362 362 0 847 4.433 4.432 1 T 2.579e+07 0.00e+00 a 0 244 244 0 852 3.130 3.130 1 T 6.780e+07 0.00e+00 a 0 142 142 0 854 3.062 3.062 1 T 9.704e+07 0.00e+00 a 0 353 353 0 855 3.078 3.077 1 T 1.113e+08 0.00e+00 a 0 187 187 0 856 3.033 3.032 1 T 1.043e+08 0.00e+00 a 0 364 364 0 858 2.913 2.912 1 T 8.180e+07 0.00e+00 a 0 365 365 0 865 1.685 1.684 1 T 3.819e+07 0.00e+00 a 0 133 133 0 866 1.520 1.519 1 T 4.552e+07 0.00e+00 a 0 139 139 0 867 1.459 1.457 1 T 2.702e+08 0.00e+00 a 0 223 223 0 868 1.402 1.401 1 T 2.783e+08 0.00e+00 a 0 208 208 0 871 0.941 0.940 1 T 4.481e+08 0.00e+00 a 0 257 257 0 872 0.884 0.883 1 T 3.685e+08 0.00e+00 a 0 105 105 0 873 0.865 0.864 1 T 3.243e+08 0.00e+00 a 0 303 303 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 2 . 13.0 ppm . . . 4.70 . . 30260 1 2 . . H 1 H 1 . 13.0 ppm . . . 4.70 . . 30260 1 stop_ save_