######################### # 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 34189 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 3 # FORMAT xeasy3D # INAME 1 N # INAME 2 H # INAME 3 HN # SPECTRUM N15NOESY N H HN 1 123.107 8.828 8.823 1 U 8.529E+08 0.000E+00 a 0 18 19 19 3 122.335 8.729 7.572 1 U 1.232E+08 0.000E+00 a 0 451 473 452 4 120.277 8.729 8.722 1 U 9.399E+08 0.000E+00 a 0 472 473 473 6 117.826 8.729 8.018 1 U 1.059E+08 0.000E+00 a 0 485 473 486 10 121.885 8.602 8.599 1 U 1.693E+09 0.000E+00 a 0 195 196 196 14 114.911 8.594 8.347 1 U 7.033E+07 0.000E+00 a 0 374 389 375 16 110.377 8.605 8.601 1 U 5.564E+08 0.000E+00 a 0 388 389 389 22 109.995 8.508 8.506 1 U 1.150E+09 0.000E+00 a 0 35 36 36 24 121.851 8.478 8.475 1 U 8.261E+08 0.000E+00 a 0 160 161 161 27 120.545 8.456 8.456 1 U 9.814E+08 0.000E+00 a 0 182 183 183 30 119.213 8.455 8.018 1 U 2.006E+08 0.000E+00 a 0 138 161 139 31 118.175 8.460 8.466 1 U 1.556E+09 0.000E+00 a 0 236 237 237 32 121.803 8.442 7.993 1 U 4.438E+07 0.000E+00 a 0 0 161 129 33 121.420 8.449 8.246 1 U 3.084E+08 0.000E+00 a 0 72 62 73 34 117.095 8.443 8.442 1 U 4.939E+08 0.000E+00 a 0 61 62 62 36 121.335 8.405 8.397 1 U 1.607E+09 0.000E+00 a 0 214 215 215 40 109.893 8.370 8.367 1 U 3.779E+09 0.000E+00 a 0 678 679 679 42 124.674 8.358 7.857 1 U 6.957E+07 0.000E+00 a 0 685 679 686 43 123.277 8.350 8.346 1 U 1.784E+09 0.000E+00 a 0 7 8 8 44 122.736 8.364 7.978 1 U 3.394E+08 0.000E+00 a 0 0 254 268 47 117.525 8.369 8.364 1 U 1.450E+09 0.000E+00 a 0 253 254 254 50 115.860 8.354 8.351 1 U 8.463E+08 0.000E+00 a 0 289 290 290 51 114.897 8.351 8.348 1 U 8.393E+08 0.000E+00 a 0 374 375 375 53 112.991 8.351 7.725 1 U 1.817E+08 0.000E+00 a 0 311 290 312 54 110.374 8.345 8.601 1 U 7.226E+07 0.000E+00 a 0 388 375 389 55 124.859 8.338 8.105 1 U 9.091E+07 0.000E+00 a 0 364 375 365 57 122.732 8.339 8.333 1 U 1.226E+09 0.000E+00 a 0 351 352 352 64 122.340 8.271 7.571 1 U 1.317E+08 0.000E+00 a 0 0 435 452 68 117.997 8.270 8.268 1 U 1.311E+09 0.000E+00 a 0 434 435 435 70 121.422 8.249 8.246 1 U 2.481E+09 0.000E+00 a 0 72 73 73 74 119.884 8.239 8.234 1 U 2.800E+09 0.000E+00 a 0 42 43 43 75 119.725 8.254 7.753 1 U 1.519E+08 0.000E+00 a 0 0 435 396 84 119.814 8.186 8.179 1 U 3.401E+09 0.000E+00 a 0 659 660 660 92 124.856 8.107 8.105 1 U 7.627E+08 0.000E+00 a 0 364 365 365 95 118.825 8.102 8.102 1 U 2.851E+09 0.000E+00 a 0 102 103 103 96 114.882 8.108 8.349 1 U 5.222E+07 0.000E+00 a 0 374 365 375 99 123.280 8.086 8.346 1 U 1.315E+08 0.000E+00 a 0 7 0 8 100 119.829 8.083 8.078 1 U 1.559E+09 0.000E+00 a 0 644 645 645 105 120.278 8.015 8.723 1 U 1.229E+08 0.000E+00 a 0 0 486 473 107 119.179 8.018 8.020 1 U 1.999E+09 0.000E+00 a 0 138 139 139 108 107.397 8.019 7.801 1 U 2.279E+08 0.000E+00 a 0 543 551 544 110 122.747 8.008 8.333 1 U 3.491E+07 0.000E+00 a 0 0 338 352 114 121.822 8.000 7.996 1 U 3.210E+09 0.000E+00 a 0 128 129 129 117 119.417 7.998 7.339 1 U 4.074E+07 0.000E+00 a 0 0 338 323 121 117.812 8.013 8.018 1 U 1.351E+09 0.000E+00 a 0 485 486 486 124 117.384 8.006 8.007 1 U 4.478E+08 0.000E+00 a 0 337 338 338 126 122.734 7.979 7.978 1 U 1.542E+09 0.000E+00 a 0 267 268 268 127 121.426 7.973 8.247 1 U 3.044E+08 0.000E+00 a 0 0 0 73 130 120.467 7.963 7.963 1 U 2.302E+09 0.000E+00 a 0 587 588 588 132 117.530 7.977 8.365 1 U 1.850E+08 0.000E+00 a 0 253 268 254 133 116.027 7.963 7.632 1 U 1.456E+08 0.000E+00 a 0 626 605 627 134 115.846 7.982 8.351 1 U 1.138E+08 0.000E+00 a 0 289 268 290 140 124.037 7.947 7.947 1 U 1.805E+09 0.000E+00 a 0 511 512 512 143 121.068 7.949 7.949 1 U 1.893E+09 0.000E+00 a 0 604 605 605 147 115.497 7.949 7.741 1 U 8.134E+07 0.000E+00 a 0 417 0 418 149 121.831 7.910 8.473 1 U 2.908E+07 0.000E+00 a 0 160 210 161 164 124.699 7.861 7.863 1 U 1.348E+10 0.000E+00 a 0 685 686 686 172 115.623 7.851 7.853 1 U 1.349E+09 0.000E+00 a 0 521 522 522 174 109.883 7.866 8.367 1 U 6.127E+07 0.000E+00 a 0 678 686 679 179 119.064 7.819 8.028 1 U 1.776E+08 0.000E+00 a 0 550 544 551 183 107.393 7.805 7.801 1 U 1.671E+09 0.000E+00 a 0 543 544 544 186 122.735 7.752 7.979 1 U 4.874E+07 0.000E+00 a 0 267 312 268 188 119.888 7.753 8.232 1 U 1.391E+08 0.000E+00 a 0 0 57 43 190 119.726 7.755 7.754 1 U 8.372E+08 0.000E+00 a 0 395 396 396 193 112.357 7.742 7.508 1 U 5.738E+07 0.000E+00 a 0 0 0 0 194 110.371 7.762 8.598 1 U 7.221E+07 0.000E+00 a 0 388 396 389 195 119.407 7.724 7.337 1 U 1.172E+08 0.000E+00 a 0 0 312 323 196 115.891 7.733 8.352 1 U 9.750E+07 0.000E+00 a 0 289 312 290 197 115.512 7.740 7.743 1 U 4.827E+08 0.000E+00 a 0 417 418 418 198 112.992 7.726 7.726 1 U 1.413E+09 0.000E+00 a 0 311 312 312 199 121.068 7.650 7.947 1 U 2.781E+08 0.000E+00 a 0 604 627 605 200 119.821 7.639 8.078 1 U 1.280E+08 0.000E+00 a 0 644 627 645 201 116.032 7.636 7.634 1 U 1.280E+09 0.000E+00 a 0 626 627 627 215 122.342 7.576 7.572 1 U 7.084E+08 0.000E+00 a 0 451 452 452 216 120.276 7.576 8.722 1 U 1.537E+08 0.000E+00 a 0 472 452 473 225 118.010 7.565 8.268 1 U 1.436E+08 0.000E+00 a 0 434 452 435 226 117.812 7.571 8.018 1 U 3.489E+07 0.000E+00 a 0 485 452 486 270 119.413 7.340 7.338 1 U 7.770E+08 0.000E+00 a 0 322 323 323 271 117.359 7.342 8.009 1 U 5.309E+07 0.000E+00 a 0 337 323 338 272 112.998 7.344 7.726 1 U 1.637E+08 0.000E+00 a 0 311 323 312 355 119.417 4.803 7.337 1 U 9.993E+07 0.000E+00 a 0 322 325 323 356 117.360 4.798 8.007 1 U 1.900E+08 0.000E+00 a 0 337 342 338 362 122.727 4.772 8.332 1 U 2.872E+08 0.000E+00 a 0 351 342 352 366 114.900 4.779 8.348 1 U 1.013E+08 0.000E+00 a 0 374 379 375 372 110.381 4.775 8.602 1 U 5.751E+07 0.000E+00 a 0 388 379 389 378 119.820 4.733 8.180 1 U 2.847E+08 0.000E+00 a 0 659 647 660 379 119.830 4.711 8.077 1 U 1.587E+08 0.000E+00 a 0 644 647 645 381 123.281 4.656 8.347 1 U 1.951E+08 0.000E+00 a 0 7 10 8 382 124.856 4.649 8.105 1 U 1.385E+08 0.000E+00 a 0 364 354 365 386 123.117 4.546 8.824 1 U 8.875E+07 0.000E+00 a 0 18 0 19 389 121.421 4.503 8.246 1 U 2.169E+08 0.000E+00 a 0 72 75 73 390 120.456 4.501 7.962 1 U 8.018E+07 0.000E+00 a 0 587 574 588 391 118.171 4.497 8.466 1 U 8.989E+07 0.000E+00 a 0 236 0 237 393 122.724 4.630 8.333 1 U 2.771E+08 0.000E+00 a 0 351 354 352 394 119.736 4.409 7.752 1 U 6.939E+07 0.000E+00 a 0 395 398 396 395 117.094 4.415 8.442 1 U 2.429E+08 0.000E+00 a 0 61 64 62 396 122.348 4.397 7.573 1 U 3.965E+07 0.000E+00 a 0 451 398 452 397 119.893 4.404 8.236 1 U 1.585E+08 0.000E+00 a 0 42 45 43 398 121.855 4.365 8.476 1 U 5.733E+07 0.000E+00 a 0 160 163 161 402 123.098 4.321 8.827 1 U 4.072E+07 0.000E+00 a 0 18 21 19 403 119.807 4.321 8.179 1 U 1.831E+08 0.000E+00 a 0 659 662 660 404 118.175 4.297 8.465 1 U 1.830E+08 0.000E+00 a 0 236 239 237 406 109.897 4.320 8.366 1 U 1.841E+08 0.000E+00 a 0 678 662 679 408 115.627 4.267 7.853 1 U 1.539E+08 0.000E+00 a 0 521 524 522 409 112.993 4.277 7.726 1 U 1.810E+08 0.000E+00 a 0 311 314 312 410 124.867 4.257 8.102 1 U 8.326E+07 0.000E+00 a 0 364 367 365 411 123.278 4.259 8.346 1 U 4.303E+08 0.000E+00 a 0 7 14 8 412 120.281 4.246 8.722 1 U 1.263E+08 0.000E+00 a 0 472 475 473 413 119.416 4.247 7.343 1 U 5.542E+07 0.000E+00 a 0 322 314 323 414 117.364 4.250 8.006 1 U 1.246E+08 0.000E+00 a 0 337 340 338 415 115.857 4.240 8.352 1 U 6.076E+07 0.000E+00 a 0 289 0 290 416 114.897 4.252 8.349 1 U 3.397E+08 0.000E+00 a 0 374 377 375 419 107.394 4.248 7.800 1 U 1.137E+08 0.000E+00 a 0 543 524 544 420 121.821 4.226 7.996 1 U 2.657E+08 0.000E+00 a 0 128 131 129 421 121.418 4.226 8.247 1 U 1.262E+08 0.000E+00 a 0 72 0 73 422 119.751 4.232 7.757 1 U 6.179E+07 0.000E+00 a 0 395 377 396 424 117.526 4.237 8.365 1 U 3.195E+08 0.000E+00 a 0 253 258 254 426 119.907 4.207 8.232 1 U 1.314E+08 0.000E+00 a 0 42 0 43 430 124.685 4.176 7.860 1 U 1.116E+08 0.000E+00 a 0 685 688 686 431 122.736 4.184 7.978 1 U 3.002E+08 0.000E+00 a 0 267 270 268 432 121.068 4.165 7.949 1 U 2.771E+08 0.000E+00 a 0 604 607 605 433 116.034 4.176 7.635 1 U 8.932E+07 0.000E+00 a 0 626 607 627 434 124.034 4.144 7.947 1 U 1.931E+08 0.000E+00 a 0 511 514 512 437 121.862 4.143 8.475 1 U 1.185E+08 0.000E+00 a 0 160 0 161 438 115.509 4.143 7.743 1 U 6.696E+07 0.000E+00 a 0 417 420 418 439 122.317 4.082 7.570 1 U 5.148E+07 0.000E+00 a 0 451 437 452 443 117.986 4.081 8.269 1 U 1.424E+08 0.000E+00 a 0 434 437 435 444 117.809 4.099 8.018 1 U 9.672E+07 0.000E+00 a 0 485 437 486 445 120.464 4.065 7.963 1 U 3.454E+08 0.000E+00 a 0 587 590 588 449 121.427 4.015 8.246 1 U 1.504E+08 0.000E+00 a 0 72 0 73 450 121.335 4.009 8.397 1 U 3.098E+08 0.000E+00 a 0 214 217 215 451 120.542 4.004 8.455 1 U 1.787E+08 0.000E+00 a 0 182 185 183 452 119.726 4.020 7.755 1 U 8.212E+07 0.000E+00 a 0 395 393 396 453 119.174 4.020 8.021 1 U 2.265E+08 0.000E+00 a 0 138 141 139 455 115.862 4.004 8.352 1 U 1.085E+08 0.000E+00 a 0 289 292 290 456 110.373 4.010 8.600 1 U 2.332E+08 0.000E+00 a 0 388 393 389 457 107.905 4.007 7.823 1 U 7.756E+07 0.000E+00 a 0 0 0 0 458 119.903 3.977 8.234 1 U 2.499E+08 0.000E+00 a 0 42 40 43 459 119.859 3.975 8.180 1 U 4.842E+07 0.000E+00 a 0 0 0 0 460 119.838 3.990 8.078 1 U 1.282E+08 0.000E+00 a 0 644 629 645 462 116.031 3.985 7.634 1 U 9.648E+07 0.000E+00 a 0 626 629 627 463 109.996 3.974 8.506 1 U 1.885E+08 0.000E+00 a 0 35 40 36 465 107.393 3.981 7.801 1 U 5.385E+08 0.000E+00 a 0 543 548 544 466 124.691 3.956 7.862 1 U 2.048E+08 0.000E+00 a 0 685 683 686 467 121.819 3.963 7.995 1 U 1.593E+08 0.000E+00 a 0 128 105 129 469 118.827 3.950 8.102 1 U 3.375E+08 0.000E+00 a 0 102 105 103 470 115.617 3.955 7.852 1 U 6.398E+07 0.000E+00 a 0 521 488 522 471 110.252 3.951 8.451 1 U 6.623E+07 0.000E+00 a 0 0 0 0 472 109.894 3.957 8.369 1 U 4.476E+08 0.000E+00 a 0 678 683 679 473 124.025 3.932 7.948 1 U 6.738E+07 0.000E+00 a 0 511 488 512 474 117.814 3.931 8.017 1 U 1.422E+08 0.000E+00 a 0 485 488 486 476 121.882 3.905 8.599 1 U 2.154E+08 0.000E+00 a 0 195 198 196 477 117.099 3.899 8.442 1 U 1.107E+08 0.000E+00 a 0 61 68 62 478 115.517 3.851 7.746 1 U 5.047E+07 0.000E+00 a 0 417 0 418 479 121.068 3.807 7.949 1 U 7.530E+07 0.000E+00 a 0 604 553 605 480 119.376 3.803 7.344 1 U 3.449E+07 0.000E+00 a 0 0 0 0 481 112.989 3.802 7.725 1 U 2.172E+08 0.000E+00 a 0 311 316 312 482 122.743 3.769 7.977 1 U 5.635E+07 0.000E+00 a 0 267 256 268 483 120.552 3.751 8.113 1 U 2.691E+07 0.000E+00 a 0 0 0 0 484 117.526 3.764 8.366 1 U 1.470E+08 0.000E+00 a 0 253 256 254 486 124.032 3.632 7.947 1 U 7.946E+07 0.000E+00 a 0 511 454 512 487 122.353 3.630 7.569 1 U 6.857E+07 0.000E+00 a 0 451 454 452 488 120.283 3.631 8.723 1 U 4.163E+07 0.000E+00 a 0 472 454 473 489 117.814 3.630 8.020 1 U 2.990E+07 0.000E+00 a 0 485 454 486 490 119.023 3.523 8.029 1 U 8.795E+07 0.000E+00 a 0 550 584 551 491 107.392 3.509 7.803 1 U 4.219E+07 0.000E+00 a 0 543 584 544 492 121.358 3.376 8.399 1 U 3.101E+07 0.000E+00 a 0 214 243 215 494 117.528 3.385 8.364 1 U 2.133E+08 0.000E+00 a 0 253 243 254 497 119.042 3.246 8.030 1 U 8.227E+07 0.000E+00 a 0 550 583 551 498 118.808 3.223 8.102 1 U 4.221E+07 0.000E+00 a 0 102 115 103 499 117.810 3.126 8.018 1 U 1.400E+08 0.000E+00 a 0 485 500 486 500 120.277 3.117 8.723 1 U 1.278E+08 0.000E+00 a 0 472 478 473 503 119.416 2.971 7.338 1 U 1.091E+08 0.000E+00 a 0 322 327 323 506 121.422 2.834 8.246 1 U 4.669E+08 0.000E+00 a 0 72 77 73 508 119.422 2.823 7.337 1 U 1.435E+08 0.000E+00 a 0 322 328 323 510 119.811 2.792 8.178 1 U 6.307E+07 0.000E+00 a 0 659 649 660 511 119.824 2.779 8.074 1 U 1.657E+08 0.000E+00 a 0 644 649 645 516 118.831 2.767 8.102 1 U 4.714E+07 0.000E+00 a 0 102 0 103 519 124.856 2.751 8.107 1 U 7.046E+07 0.000E+00 a 0 364 358 365 520 123.278 2.753 8.346 1 U 3.617E+08 0.000E+00 a 0 7 0 8 521 122.731 2.756 8.333 1 U 2.929E+08 0.000E+00 a 0 351 358 352 522 121.890 2.757 8.599 1 U 2.082E+08 0.000E+00 a 0 195 0 196 523 119.181 2.730 8.018 1 U 3.075E+07 0.000E+00 a 0 138 0 139 526 120.464 2.671 7.963 1 U 3.308E+08 0.000E+00 a 0 587 596 588 532 119.815 2.400 8.178 1 U 1.271E+08 0.000E+00 a 0 659 668 660 534 109.904 2.401 8.368 1 U 2.995E+07 0.000E+00 a 0 678 668 679 535 120.278 2.375 8.721 1 U 9.984E+07 0.000E+00 a 0 472 477 473 536 119.890 2.374 8.232 1 U 1.624E+08 0.000E+00 a 0 42 51 43 537 117.996 2.368 8.267 1 U 2.125E+08 0.000E+00 a 0 434 445 435 538 117.820 2.371 8.016 1 U 9.684E+07 0.000E+00 a 0 485 477 486 543 121.410 2.331 8.247 1 U 5.233E+07 0.000E+00 a 0 72 94 73 544 120.465 2.341 7.963 1 U 4.879E+08 0.000E+00 a 0 587 592 588 547 124.684 2.271 7.861 1 U 5.862E+07 0.000E+00 a 0 685 696 686 550 121.334 2.201 8.396 1 U 3.288E+08 0.000E+00 a 0 214 219 215 551 118.176 2.205 8.466 1 U 1.595E+08 0.000E+00 a 0 236 219 237 552 109.913 2.191 8.369 1 U 3.334E+07 0.000E+00 a 0 678 0 679 556 120.467 2.173 7.964 1 U 2.448E+08 0.000E+00 a 0 587 593 588 557 120.275 2.168 8.722 1 U 1.814E+08 0.000E+00 a 0 472 0 473 559 115.505 2.170 7.737 1 U 5.098E+07 0.000E+00 a 0 417 428 418 561 122.343 2.153 7.572 1 U 2.348E+08 0.000E+00 a 0 451 456 452 562 119.890 2.138 8.235 1 U 3.217E+08 0.000E+00 a 0 42 47 43 565 117.086 2.129 8.445 1 U 3.851E+07 0.000E+00 a 0 61 47 62 568 119.818 2.089 8.078 1 U 9.634E+07 0.000E+00 a 0 644 631 645 569 117.999 2.099 8.268 1 U 3.073E+08 0.000E+00 a 0 434 439 435 570 116.029 2.088 7.633 1 U 1.232E+08 0.000E+00 a 0 626 631 627 571 121.885 2.076 8.599 1 U 5.045E+08 0.000E+00 a 0 195 202 196 573 119.812 2.033 8.179 1 U 2.303E+08 0.000E+00 a 0 659 664 660 575 109.905 2.033 8.366 1 U 3.408E+07 0.000E+00 a 0 678 664 679 576 121.069 2.001 7.950 1 U 1.499E+08 0.000E+00 a 0 604 0 605 577 115.510 1.999 7.742 1 U 1.127E+08 0.000E+00 a 0 417 424 418 578 123.106 1.991 8.825 1 U 4.772E+07 0.000E+00 a 0 18 25 19 581 121.854 1.959 8.473 1 U 5.051E+07 0.000E+00 a 0 160 165 161 582 124.699 1.927 7.862 1 U 1.322E+08 0.000E+00 a 0 685 692 686 583 121.823 1.928 7.996 1 U 3.641E+08 0.000E+00 a 0 128 107 129 584 118.826 1.933 8.102 1 U 6.938E+08 0.000E+00 a 0 102 107 103 586 124.032 1.905 7.947 1 U 2.365E+08 0.000E+00 a 0 511 492 512 587 122.989 1.912 7.748 1 U 5.631E+07 0.000E+00 a 0 0 0 0 588 121.425 1.893 8.246 1 U 1.718E+08 0.000E+00 a 0 72 0 73 589 120.542 1.899 8.456 1 U 2.552E+08 0.000E+00 a 0 182 187 183 590 117.813 1.909 8.018 1 U 4.535E+08 0.000E+00 a 0 485 492 486 593 118.171 1.815 8.466 1 U 3.539E+07 0.000E+00 a 0 236 296 237 594 117.525 1.754 8.364 1 U 4.080E+07 0.000E+00 a 0 253 272 254 596 115.625 1.820 7.853 1 U 3.393E+08 0.000E+00 a 0 521 528 522 597 107.394 1.806 7.802 1 U 1.012E+08 0.000E+00 a 0 543 528 544 598 115.861 1.804 8.351 1 U 3.297E+08 0.000E+00 a 0 289 296 290 599 112.990 1.788 7.726 1 U 1.056E+08 0.000E+00 a 0 311 296 312 600 121.071 1.751 7.949 1 U 3.724E+08 0.000E+00 a 0 604 611 605 601 119.890 1.761 8.235 1 U 6.746E+07 0.000E+00 a 0 42 91 43 602 119.137 1.770 8.023 1 U 4.189E+08 0.000E+00 a 0 138 145 139 603 116.030 1.763 7.632 1 U 6.745E+07 0.000E+00 a 0 626 611 627 604 122.731 1.747 7.978 1 U 4.352E+08 0.000E+00 a 0 267 272 268 605 119.724 1.735 7.754 1 U 1.991E+08 0.000E+00 a 0 395 402 396 606 122.339 1.718 7.571 1 U 1.371E+08 0.000E+00 a 0 451 465 452 608 121.822 1.701 7.996 1 U 1.498E+08 0.000E+00 a 0 128 111 129 610 120.536 1.705 8.455 1 U 1.861E+08 0.000E+00 a 0 182 111 183 611 120.276 1.715 8.723 1 U 6.701E+07 0.000E+00 a 0 472 465 473 612 118.825 1.708 8.102 1 U 2.305E+08 0.000E+00 a 0 102 111 103 613 118.001 1.709 8.266 1 U 3.437E+07 0.000E+00 a 0 434 465 435 614 115.519 1.716 7.745 1 U 4.879E+07 0.000E+00 a 0 417 402 418 616 121.867 1.620 8.476 1 U 9.527E+07 0.000E+00 a 0 160 169 161 617 120.529 1.590 8.114 1 U 8.732E+07 0.000E+00 a 0 0 0 0 618 117.804 1.610 8.019 1 U 1.122E+08 0.000E+00 a 0 485 496 486 620 116.048 1.597 7.635 1 U 5.570E+07 0.000E+00 a 0 626 613 627 621 107.388 1.611 7.801 1 U 8.963E+07 0.000E+00 a 0 543 530 544 623 115.623 1.577 7.854 1 U 2.715E+08 0.000E+00 a 0 521 530 522 625 124.035 1.557 7.947 1 U 4.464E+08 0.000E+00 a 0 511 515 512 627 122.715 1.517 8.333 1 U 6.970E+07 0.000E+00 a 0 351 0 352 629 121.822 1.511 7.996 1 U 6.803E+08 0.000E+00 a 0 128 132 129 630 119.202 1.514 8.018 1 U 2.549E+08 0.000E+00 a 0 138 147 139 633 121.334 1.493 8.396 1 U 2.778E+08 0.000E+00 a 0 214 223 215 634 120.465 1.504 7.964 1 U 7.772E+07 0.000E+00 a 0 587 0 588 635 118.838 1.503 8.101 1 U 6.795E+07 0.000E+00 a 0 102 132 103 636 118.171 1.497 8.466 1 U 1.228E+08 0.000E+00 a 0 236 223 237 637 121.428 1.474 8.247 1 U 1.593E+08 0.000E+00 a 0 72 0 73 638 120.537 1.465 8.456 1 U 1.554E+08 0.000E+00 a 0 182 188 183 639 124.861 1.434 8.104 1 U 1.763E+08 0.000E+00 a 0 364 368 365 640 114.913 1.434 8.347 1 U 1.011E+08 0.000E+00 a 0 374 368 375 643 114.911 1.296 8.349 1 U 9.769E+07 0.000E+00 a 0 374 380 375 644 110.370 1.289 8.599 1 U 4.266E+07 0.000E+00 a 0 388 380 389 645 123.272 1.270 8.344 1 U 1.374E+08 0.000E+00 a 0 7 0 8 648 117.365 1.270 8.005 1 U 6.790E+07 0.000E+00 a 0 337 343 338 650 122.744 1.225 7.975 1 U 8.726E+07 0.000E+00 a 0 267 259 268 651 119.075 1.210 8.026 1 U 1.264E+08 0.000E+00 a 0 550 564 551 652 117.520 1.224 8.364 1 U 9.409E+07 0.000E+00 a 0 253 259 254 656 107.389 1.175 7.802 1 U 2.739E+07 0.000E+00 a 0 543 564 544 657 115.882 1.144 8.350 1 U 7.141E+07 0.000E+00 a 0 289 298 290 658 122.333 1.041 7.571 1 U 8.283E+07 0.000E+00 a 0 451 457 452 662 119.890 0.912 8.230 1 U 3.707E+07 0.000E+00 a 0 42 0 43 663 119.719 0.930 7.752 1 U 9.195E+07 0.000E+00 a 0 395 415 396 664 112.969 0.915 7.722 1 U 3.592E+07 0.000E+00 a 0 311 299 312 665 112.826 0.903 7.626 1 U 4.109E+07 0.000E+00 a 0 0 0 0 666 122.731 0.887 7.980 1 U 1.337E+08 0.000E+00 a 0 267 287 268 667 122.339 0.885 7.571 1 U 1.075E+08 0.000E+00 a 0 451 466 452 668 121.867 0.881 8.476 1 U 3.787E+07 0.000E+00 a 0 160 180 161 673 117.543 0.879 8.365 1 U 4.183E+07 0.000E+00 a 0 253 0 254 674 116.034 0.897 7.632 1 U 2.275E+08 0.000E+00 a 0 626 642 627 675 115.858 0.880 8.352 1 U 8.777E+07 0.000E+00 a 0 289 299 290 676 121.899 0.870 8.599 1 U 4.449E+07 0.000E+00 a 0 0 0 0 677 121.827 0.852 7.994 1 U 5.256E+07 0.000E+00 a 0 128 0 129 678 121.335 0.852 8.397 1 U 3.549E+08 0.000E+00 a 0 214 234 215 679 121.063 0.858 7.949 1 U 1.388E+08 0.000E+00 a 0 604 624 605 680 120.539 0.855 8.455 1 U 2.106E+08 0.000E+00 a 0 182 180 183 682 119.206 0.849 8.018 1 U 2.437E+08 0.000E+00 a 0 138 0 139 683 118.833 0.862 8.101 1 U 6.000E+07 0.000E+00 a 0 550 0 103 684 118.172 0.855 8.466 1 U 1.396E+08 0.000E+00 a 0 236 180 237 686 121.421 0.847 8.247 1 U 1.084E+08 0.000E+00 a 0 72 0 73 690 124.033 0.789 7.948 1 U 6.603E+07 0.000E+00 a 0 511 541 512 691 120.273 0.774 8.722 1 U 1.061E+08 0.000E+00 a 0 472 0 473 692 117.809 0.785 8.017 1 U 3.357E+07 0.000E+00 a 0 485 0 486 694 115.620 0.762 7.853 1 U 1.988E+08 0.000E+00 a 0 521 541 522 695 107.419 0.763 7.800 1 U 6.778E+07 0.000E+00 a 0 543 541 544 696 115.865 0.627 8.349 1 U 8.930E+07 0.000E+00 a 0 289 300 290 697 113.003 0.610 7.721 1 U 3.412E+07 0.000E+00 a 0 311 300 312 700 112.970 1.181 7.726 1 U 4.761E+07 0.000E+00 a 0 311 298 312 701 116.032 8.078 7.634 1 U 9.855E+07 0.000E+00 a 0 626 645 627 705 122.352 0.778 7.572 1 U 9.110E+07 0.000E+00 a 0 451 0 452 708 121.790 3.247 7.991 1 U 2.234E+07 0.000E+00 a 0 128 115 129 709 121.091 1.573 7.944 1 U 1.496E+08 0.000E+00 a 0 604 613 605 712 120.470 2.848 7.963 1 U 2.204E+08 0.000E+00 a 0 587 597 588 714 119.833 4.181 8.076 1 U 5.019E+07 0.000E+00 a 0 644 607 645 715 118.830 2.095 8.102 1 U 2.929E+08 0.000E+00 a 0 102 0 103 716 119.813 3.976 8.180 1 U 4.673E+07 0.000E+00 a 0 659 629 660 717 119.813 1.738 8.180 1 U 2.524E+07 0.000E+00 a 0 659 611 660 718 119.890 2.012 8.235 1 U 2.023E+08 0.000E+00 a 0 42 48 43 721 117.997 0.899 8.265 1 U 2.314E+07 0.000E+00 a 0 434 466 435 727 118.206 7.048 8.464 1 U 2.174E+07 0.000E+00 a 0 236 250 237 730 118.169 3.387 8.462 1 U 4.419E+08 0.000E+00 a 0 236 243 237 731 117.110 2.007 8.445 1 U 3.355E+07 0.000E+00 a 0 61 48 62 733 120.300 7.093 8.717 1 U 1.949E+07 0.000E+00 a 0 472 0 473 734 120.277 0.934 8.724 1 U 4.529E+07 0.000E+00 a 0 472 466 473 740 123.120 3.928 8.821 1 U 1.910E+07 0.000E+00 a 0 18 40 19 741 123.120 2.300 8.824 1 U 1.805E+07 0.000E+00 a 0 18 29 19 748 121.840 2.208 8.478 1 U 2.576E+07 0.000E+00 a 0 160 219 161 753 119.074 8.031 8.031 1 U 1.496E+09 0.000E+00 a 0 550 551 551 755 119.111 0.835 8.024 1 U 2.003E+08 0.000E+00 a 0 550 624 551 756 119.824 2.871 8.076 1 U 1.322E+08 0.000E+00 a 0 644 650 645 757 122.724 0.864 8.333 1 U 2.386E+07 0.000E+00 a 0 351 0 352 758 122.724 4.464 8.328 1 U 2.598E+08 0.000E+00 a 0 351 0 352 760 118.171 7.973 8.466 1 U 3.858E+07 0.000E+00 a 0 0 268 237 761 121.335 7.968 8.399 1 U 2.011E+08 0.000E+00 a 0 0 0 215 763 117.384 2.849 8.012 1 U 2.621E+07 0.000E+00 a 0 337 328 338 765 122.747 3.899 8.335 1 U 1.210E+08 0.000E+00 a 0 0 0 352 766 114.811 2.729 8.356 1 U 2.346E+07 0.000E+00 a 0 374 358 375 767 117.812 4.220 8.020 1 U 8.712E+07 0.000E+00 a 0 485 475 486 ; 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 . . 10 ppm . . . 4.7 . . 34189 1 2 . . H 1 H . . 10 ppm . . . 4.7 . . 34189 1 3 . . C 13 H . . 75 ppm . . . 40 . . 34189 1 stop_ save_