######################### # 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 30748 _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 '2D 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 1H #INAME 2 1H 2 3.998 7.913 1 U 4.322e+05 0.00e+00 e 0 59 57 0 3 4.167 7.913 1 U 1.252e+06 0.00e+00 e 0 44 57 0 4 1.204 7.913 1 U 5.763e+05 0.00e+00 e 0 62 57 0 5 1.204 7.990 1 U 1.425e+05 0.00e+00 e 0 62 70 0 6 4.167 7.990 1 U 4.592e+05 0.00e+00 e 0 61 70 0 7 3.998 7.990 1 U 2.265e+05 0.00e+00 e 0 59 70 0 8 4.167 3.998 1 U 2.509e+06 0.00e+00 e 0 61 59 0 9 3.998 1.204 1 U 1.236e+06 0.00e+00 e 0 59 62 0 10 4.167 1.204 1 U 2.572e+06 0.00e+00 e 0 61 62 0 11 2.400 7.990 1 U 4.085e+05 0.00e+00 e 0 80 70 0 12 2.125 7.990 1 U 1.771e+06 0.00e+00 e 0 76 70 0 13 4.217 7.990 1 U 3.045e+05 0.00e+00 e 0 72 70 0 14 4.217 2.125 1 U 6.697e+05 0.00e+00 e 0 72 76 0 15 4.217 2.386 1 U 4.623e+05 0.00e+00 e 0 72 80 0 16 2.400 2.125 1 U 7.378e+04 0.00e+00 e 0 80 76 0 17 4.560 7.917 1 U 4.389e+05 0.00e+00 e 0 598 596 0 18 2.862 7.917 1 U 1.016e+05 0.00e+00 e 0 600 596 0 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0 516 513 0 324 4.195 7.772 1 U 2.741e+05 0.00e+00 e 0 524 548 0 325 2.179 7.799 1 U 1.346e+06 0.00e+00 e 0 513 507 0 326 4.094 2.179 1 U 6.785e+05 0.00e+00 e 0 509 513 0 327 4.094 7.686 1 U 1.126e+05 0.00e+00 e 0 509 522 0 328 2.179 7.686 1 U 2.671e+05 0.00e+00 e 0 513 522 0 329 8.390 7.799 1 U 2.963e+05 0.00e+00 e 0 492 507 0 330 2.690 8.390 1 U 7.184e+05 0.00e+00 e 0 500 492 0 331 2.094 8.390 1 U 3.158e+05 0.00e+00 e 0 497 492 0 332 3.848 8.390 1 U 3.480e+05 0.00e+00 e 0 494 492 0 333 2.094 7.799 1 U 2.563e+05 0.00e+00 e 0 497 507 0 336 3.848 2.094 1 U 4.796e+05 0.00e+00 e 0 494 497 0 337 2.690 2.094 1 U 4.687e+05 0.00e+00 e 0 500 497 0 338 4.120 8.467 1 U 2.581e+05 0.00e+00 e 0 397 395 0 339 3.327 8.467 1 U 5.989e+05 0.00e+00 e 0 486 482 0 340 3.153 8.467 1 U 6.397e+05 0.00e+00 e 0 487 482 0 341 3.153 8.390 1 U 6.037e+04 0.00e+00 e 0 110 116 0 342 3.327 8.390 1 U 2.032e+05 0.00e+00 e 0 486 492 0 343 4.120 8.390 1 U 1.468e+05 0.00e+00 e 0 397 431 0 344 4.120 3.327 1 U 3.584e+05 0.00e+00 e 0 484 486 0 345 4.120 3.153 1 U 3.441e+05 0.00e+00 e 0 484 487 0 346 3.327 3.153 1 U 2.671e+06 0.00e+00 e 0 486 487 0 347 4.075 7.962 1 U 4.900e+05 0.00e+00 e 0 371 369 0 348 1.917 7.962 1 U 1.914e+06 0.00e+00 e 0 375 369 0 349 1.748 7.962 1 U 3.396e+05 0.00e+00 e 0 377 369 0 350 1.586 7.962 1 U 1.408e+05 0.00e+00 e 0 378 369 0 351 4.075 1.917 1 U 1.112e+06 0.00e+00 e 0 371 375 0 352 4.075 1.748 1 U 1.731e+05 0.00e+00 e 0 371 377 0 353 4.075 1.586 1 U 3.793e+05 0.00e+00 e 0 371 378 0 354 3.238 1.917 1 U 1.340e+05 0.00e+00 e 0 383 375 0 355 3.238 1.748 1 U 3.162e+05 0.00e+00 e 0 383 377 0 356 3.238 1.586 1 U 6.368e+05 0.00e+00 e 0 383 378 0 357 1.917 1.748 1 U 9.368e+05 0.00e+00 e 0 375 377 0 358 1.917 1.586 1 U 7.585e+05 0.00e+00 e 0 375 378 0 359 1.748 1.586 1 U 2.890e+06 0.00e+00 e 0 377 378 0 362 1.631 8.487 1 U 1.532e+05 0.00e+00 e 0 404 395 0 363 1.766 8.487 1 U 2.513e+05 0.00e+00 e 0 377 395 0 364 1.903 8.487 1 U 2.526e+06 0.00e+00 e 0 375 395 0 365 4.130 8.487 1 U 3.714e+05 0.00e+00 e 0 397 395 0 367 4.130 3.208 1 U 2.130e+05 0.00e+00 e 0 397 409 0 368 4.130 1.903 1 U 6.673e+05 0.00e+00 e 0 397 401 0 369 4.130 1.755 1 U 2.587e+05 0.00e+00 e 0 397 403 0 370 4.130 1.631 1 U 1.231e+05 0.00e+00 e 0 397 404 0 372 3.219 1.903 1 U 4.096e+05 0.00e+00 e 0 383 375 0 373 3.219 1.755 1 U 5.602e+05 0.00e+00 e 0 383 377 0 374 3.219 1.635 2 U 3.703e+05 0.00e+00 e 0 409 404 0 376 1.903 1.755 1 U 1.404e+06 0.00e+00 e 0 375 377 0 377 1.903 1.631 1 U 1.385e+05 0.00e+00 e 0 252 262 0 379 1.766 1.631 1 U 1.840e+06 0.00e+00 e 0 403 404 0 381 4.075 8.487 1 U 1.402e+05 0.00e+00 e 0 371 395 0 382 8.487 7.962 1 U 5.559e+05 0.00e+00 e 0 395 369 0 383 8.487 7.768 1 U 4.331e+04 0.00e+00 e 0 395 421 0 385 3.129 7.768 1 U 4.119e+05 0.00e+00 e 0 426 421 0 386 3.605 7.768 1 U 4.684e+05 0.00e+00 e 0 425 421 0 387 4.298 7.768 1 U 1.944e+05 0.00e+00 e 0 423 421 0 388 4.298 8.383 1 U 1.406e+05 0.00e+00 e 0 423 431 0 389 3.605 8.383 1 U 4.860e+05 0.00e+00 e 0 425 431 0 390 3.129 8.383 1 U 1.573e+05 0.00e+00 e 0 426 431 0 393 4.298 3.129 1 U 8.966e+05 0.00e+00 e 0 423 426 0 394 3.605 3.129 1 U 3.280e+06 0.00e+00 e 0 425 426 0 395 8.383 7.768 1 U 2.952e+05 0.00e+00 e 0 431 421 0 396 8.383 8.069 1 U 1.322e+05 0.00e+00 e 0 431 449 0 398 3.744 8.383 1 U 3.406e+05 0.00e+00 e 0 433 431 0 399 2.416 8.383 3 U 3.720e+05 0.00e+00 e 0 439 431 0 400 2.283 8.383 1 U 4.735e+05 0.00e+00 e 0 435 431 0 401 2.179 8.383 1 U 2.226e+05 0.00e+00 e 0 436 431 0 402 3.744 2.416 3 U 9.705e+04 0.00e+00 e 0 433 439 0 403 3.744 2.283 1 U 6.198e+05 0.00e+00 e 0 433 435 0 404 3.744 2.179 1 U 1.213e+05 0.00e+00 e 0 433 436 0 405 2.416 2.283 3 U 3.057e+06 0.00e+00 e 0 439 435 0 406 2.416 2.179 3 U 0.000e+00 0.00e+00 e 0 439 436 0 407 2.283 2.179 1 U 1.305e+06 0.00e+00 e 0 435 436 0 408 4.063 8.069 1 U 1.988e+05 0.00e+00 e 0 451 449 0 409 2.532 8.069 1 U 5.464e+04 0.00e+00 e 0 457 449 0 411 2.236 8.069 1 U 3.934e+05 0.00e+00 e 0 453 449 0 412 2.164 8.069 1 U 5.751e+05 0.00e+00 e 0 436 449 0 413 4.063 2.532 1 U 7.090e+04 0.00e+00 e 0 144 150 0 414 4.063 2.395 1 U 5.003e+05 0.00e+00 e 0 338 345 0 415 4.063 2.236 1 U 3.026e+05 0.00e+00 e 0 144 148 0 416 4.063 2.150 1 U 5.304e+05 0.00e+00 e 0 353 357 0 417 2.532 2.395 1 U 1.297e+06 0.00e+00 e 0 457 458 0 418 2.532 2.236 1 U 0.000e+00 0.00e+00 e 0 457 453 0 419 2.532 2.150 1 U 2.757e+05 0.00e+00 e 0 457 454 0 420 2.395 2.236 1 U 4.024e+05 0.00e+00 e 0 458 453 0 422 2.236 2.150 1 U 9.877e+05 0.00e+00 e 0 453 454 0 423 4.053 8.312 1 U 8.768e+05 0.00e+00 e 0 469 467 0 424 8.312 8.069 1 U 2.569e+05 0.00e+00 e 0 467 449 0 425 2.605 8.312 1 U 7.221e+05 0.00e+00 e 0 475 467 0 426 2.416 8.312 1 U 2.126e+05 0.00e+00 e 0 476 467 0 427 2.227 8.312 1 U 1.250e+06 0.00e+00 e 0 471 467 0 428 2.106 8.312 1 U 4.915e+05 0.00e+00 e 0 472 467 0 429 4.053 2.605 1 U 1.492e+05 0.00e+00 e 0 469 475 0 430 4.053 2.402 1 U 2.936e+04 0.00e+00 e 0 338 345 0 431 4.053 2.106 1 U 2.842e+05 0.00e+00 e 0 338 340 0 432 4.053 2.227 1 U 3.609e+05 0.00e+00 e 0 353 361 0 433 2.605 2.402 1 U 1.497e+05 0.00e+00 e 0 475 476 0 434 2.605 2.227 1 U 1.488e+05 0.00e+00 e 0 475 471 0 435 2.605 2.106 1 U 5.226e+05 0.00e+00 e 0 475 472 0 437 2.416 2.106 1 U 6.763e+04 0.00e+00 e 0 52 46 0 438 2.227 2.106 1 U 1.144e+06 0.00e+00 e 0 361 357 0 439 2.164 8.312 1 U 4.337e+05 0.00e+00 e 0 454 467 0 440 2.106 8.467 1 U 1.914e+05 0.00e+00 e 0 472 482 0 441 2.227 8.467 1 U 3.268e+05 0.00e+00 e 0 471 482 0 443 3.975 3.175 1 U 2.159e+05 0.00e+00 e 0 118 129 0 444 3.242 3.175 1 U 3.545e+06 0.00e+00 e 0 128 129 0 445 2.098 8.915 1 U 3.121e+05 0.00e+00 e 0 340 336 0 446 2.415 8.915 1 U 2.535e+05 0.00e+00 e 0 331 336 0 447 2.459 8.915 1 U 1.436e+05 0.00e+00 e 0 344 336 0 448 4.064 8.915 1 U 2.056e+05 0.00e+00 e 0 338 336 0 449 4.064 2.459 1 U 1.559e+05 0.00e+00 e 0 338 344 0 450 4.064 2.415 1 U 1.853e+05 0.00e+00 e 0 144 151 0 451 4.064 2.098 1 U 6.500e+05 0.00e+00 e 0 338 340 0 453 2.459 2.098 1 U 4.232e+05 0.00e+00 e 0 202 199 0 454 2.415 2.098 1 U 3.440e+05 0.00e+00 e 0 52 46 0 455 4.114 8.887 1 U 8.722e+05 0.00e+00 e 0 316 321 0 458 2.122 8.887 1 U 5.886e+05 0.00e+00 e 0 325 321 0 465 4.051 8.106 1 U 9.030e+04 0.00e+00 e 0 338 351 0 468 2.213 8.106 1 U 2.708e+04 0.00e+00 e 0 361 351 0 469 2.125 8.106 1 U 1.013e+05 0.00e+00 e 0 357 351 0 471 4.051 2.213 1 U 3.893e+05 0.00e+00 e 0 353 361 0 473 4.051 2.125 1 U 1.450e+05 0.00e+00 e 0 353 357 0 477 2.125 7.962 1 U 6.053e+05 0.00e+00 e 0 357 369 0 478 3.175 7.483 1 U 6.146e+05 0.00e+00 e 0 129 132 0 479 3.242 7.483 1 U 1.149e+05 0.00e+00 e 0 128 132 0 480 1.948 7.483 1 U 2.578e+05 0.00e+00 e 0 122 132 0 481 1.692 7.483 1 U 9.214e+04 0.00e+00 e 0 124 132 0 482 1.493 7.483 1 U 1.943e+05 0.00e+00 e 0 125 132 0 483 3.238 7.452 1 U 1.515e+06 0.00e+00 e 0 383 385 0 484 1.917 7.452 1 U 3.818e+05 0.00e+00 e 0 375 385 0 486 1.586 7.452 1 U 5.052e+04 0.00e+00 e 0 378 385 0 489 2.851 1.329 1 U 1.736e+05 0.00e+00 e 0 265 256 0 491 1.903 7.400 1 U 2.379e+05 0.00e+00 e 0 401 411 0 492 1.763 7.399 1 U 1.014e+05 0.00e+00 e 0 403 411 0 493 1.631 7.399 1 U 1.680e+05 0.00e+00 e 0 404 411 0 494 3.218 7.399 1 U 8.773e+05 0.00e+00 e 0 409 411 0 495 3.169 7.184 1 U 7.060e+05 0.00e+00 e 0 536 538 0 496 1.901 7.184 1 U 1.544e+05 0.00e+00 e 0 528 538 0 497 1.733 7.184 1 U 3.909e+04 0.00e+00 e 0 530 538 0 498 1.635 7.184 1 U 1.168e+05 0.00e+00 e 0 531 538 0 499 1.900 7.699 1 U 1.124e+05 0.00e+00 e 0 528 522 0 500 3.193 7.224 1 U 5.041e+05 0.00e+00 e 0 584 586 0 503 1.689 7.224 1 U 1.202e+05 0.00e+00 e 0 578 586 0 504 1.647 7.224 1 U 5.717e+04 0.00e+00 e 0 579 586 0 505 3.193 1.900 1 U 1.821e+05 0.00e+00 e 0 584 574 0 506 4.295 1.900 1 U 2.460e+05 0.00e+00 e 0 19 21 0 509 4.883 3.597 1 U 1.086e+06 0.00e+00 e 0 250 284 0 510 4.883 3.487 1 U 6.691e+05 0.00e+00 e 0 250 285 0 511 4.708 3.487 1 U 3.588e+05 0.00e+00 e 0 108 164 0 512 4.708 3.431 1 U 5.437e+05 0.00e+00 e 0 108 165 0 513 4.354 3.487 1 U 3.762e+05 0.00e+00 e 0 162 164 0 514 4.354 3.431 1 U 9.087e+05 0.00e+00 e 0 162 165 0 515 3.487 3.431 1 U 2.892e+06 0.00e+00 e 0 164 165 0 516 4.354 1.002 4 U 1.119e+05 0.00e+00 e 0 162 217 0 517 4.254 7.882 1 U 1.297e+05 0.00e+00 e 0 232 248 0 518 4.053 8.467 1 U 2.142e+05 0.00e+00 e 0 469 482 0 520 3.853 1.798 1 U 1.899e+05 0.00e+00 e 0 87 89 0 528 2.268 7.909 1 U 3.351e+05 0.00e+00 e 0 240 230 0 530 1.593 7.909 1 U 1.046e+05 0.00e+00 e 0 235 230 0 531 1.629 7.909 1 U 3.865e+05 0.00e+00 e 0 234 230 0 532 4.254 1.629 1 U 3.478e+04 0.00e+00 e 0 186 234 0 533 4.254 1.593 1 U 2.093e+04 0.00e+00 e 0 186 235 0 534 4.254 2.268 1 U 1.242e+05 0.00e+00 e 0 232 240 0 537 1.629 2.268 1 U 3.493e+04 0.00e+00 e 0 234 240 0 539 1.593 2.268 1 U 3.134e+05 0.00e+00 e 0 235 240 0 542 0.827 7.909 1 U 6.531e+04 0.00e+00 e 0 218 230 0 544 1.622 7.882 1 U 1.102e+05 0.00e+00 e 0 234 248 0 545 4.883 1.910 1 U 9.924e+05 0.00e+00 e 0 250 252 0 546 4.883 1.490 1 U 1.121e+05 0.00e+00 e 0 250 253 0 547 4.883 1.622 1 U 1.950e+05 0.00e+00 e 0 250 262 0 550 1.910 1.490 1 U 3.018e+05 0.00e+00 e 0 252 253 0 551 1.910 1.622 1 U 3.803e+05 0.00e+00 e 0 252 262 0 559 1.329 1.218 1 U 1.313e+06 0.00e+00 e 0 256 257 0 562 2.996 1.490 1 U 1.490e+05 0.00e+00 e 0 35 25 0 563 2.851 1.910 1 U 4.914e+04 0.00e+00 e 0 265 252 0 564 7.909 7.249 1 U 2.038e+05 0.00e+00 e 0 230 212 0 565 4.075 8.383 2 U 1.088e+05 0.00e+00 e 0 451 492 0 566 3.900 7.962 2 U 6.908e+04 0.00e+00 e 0 317 307 0 569 3.487 7.882 2 U 1.025e+05 0.00e+00 e 0 285 248 0 570 3.784 2.122 4 U 5.628e+05 0.00e+00 e 0 0 0 0 571 3.900 2.122 4 U 7.180e+05 0.00e+00 e 0 0 0 0 572 3.900 2.338 4 U 6.658e+05 0.00e+00 e 0 0 0 0 573 3.900 1.910 4 U 7.500e+04 0.00e+00 e 0 0 0 0 576 4.452 2.571 1 U 5.708e+05 0.00e+00 e 0 4 10 0 579 2.058 1.728 4 U 4.731e+05 0.00e+00 e 0 0 0 0 580 2.256 0.998 3 U 1.785e+05 0.00e+00 e 0 198 217 0 581 4.167 0.810 4 U 2.301e+05 0.00e+00 e 0 0 0 0 582 1.970 8.915 1 U 3.123e+05 0.00e+00 e 0 341 336 0 583 2.052 8.915 1 U 6.454e+04 0.00e+00 e 0 326 336 0 584 4.114 8.915 1 U 2.290e+05 0.00e+00 e 0 323 336 0 585 4.064 1.970 1 U 8.746e+05 0.00e+00 e 0 338 341 0 586 2.459 1.970 1 U 2.224e+05 0.00e+00 e 0 344 341 0 587 2.415 1.970 1 U 1.722e+05 0.00e+00 e 0 345 341 0 588 2.098 1.970 1 U 3.686e+06 0.00e+00 e 0 340 341 0 589 2.213 7.962 1 U 5.450e+04 0.00e+00 e 0 361 369 0 591 2.981 8.044 1 U 1.321e+05 0.00e+00 e 0 189 194 0 595 2.412 7.596 1 U 3.727e+05 0.00e+00 e 0 298 302 0 596 2.476 7.596 1 U 6.783e+05 0.00e+00 e 0 297 302 0 598 2.421 7.407 1 U 1.504e+05 0.00e+00 e 0 151 155 0 599 2.422 7.773 1 U 3.454e+05 0.00e+00 e 0 439 444 0 600 2.275 7.773 2 U 2.493e+05 0.00e+00 e 0 435 444 0 605 4.452 7.995 1 U 5.236e+05 0.00e+00 e 0 4 2 0 606 3.597 3.487 1 U 4.035e+06 0.00e+00 e 0 284 285 0 607 1.698 1.493 1 U 2.652e+06 0.00e+00 e 0 31 25 0 608 2.571 2.437 1 U 1.946e+06 0.00e+00 e 0 10 11 0 609 4.452 2.439 1 U 1.742e+05 0.00e+00 e 0 4 11 0 610 2.551 2.189 3 U 3.647e+05 0.00e+00 e 0 150 148 0 611 1.571 1.141 1 U 1.300e+06 0.00e+00 e 0 96 97 0 612 1.530 1.091 4 U 6.458e+05 0.00e+00 e 0 0 0 0 613 2.476 9.086 1 U 3.290e+04 0.00e+00 e 0 297 289 0 614 2.412 9.086 1 U 8.672e+04 0.00e+00 e 0 298 289 0 615 2.476 6.886 1 U 2.668e+05 0.00e+00 e 0 297 303 0 616 2.412 6.887 1 U 1.510e+05 0.00e+00 e 0 298 303 0 617 2.085 7.596 1 U 1.069e+05 0.00e+00 e 0 295 302 0 618 1.686 8.628 3 U 0.000e+00 0.00e+00 - 0 31 17 0 619 2.571 8.628 1 U 5.482e+04 0.00e+00 e 0 10 17 0 620 2.123 8.628 1 U 2.037e+05 0.00e+00 e 0 8 17 0 621 2.589 2.120 3 U 5.589e+05 0.00e+00 e 0 475 472 0 622 3.853 1.571 1 U 9.145e+04 0.00e+00 e 0 87 96 0 623 3.853 0.786 1 U 7.488e+05 0.00e+00 e 0 87 90 0 624 1.798 0.786 1 U 1.122e+06 0.00e+00 e 0 89 90 0 625 1.571 0.810 1 U 2.643e+05 0.00e+00 e 0 96 90 0 626 1.141 0.786 1 U 6.602e+05 0.00e+00 e 0 97 90 0 627 1.571 0.786 1 U 2.747e+05 0.00e+00 e 0 96 90 0 628 1.141 8.041 1 U 2.782e+05 0.00e+00 e 0 97 85 0 629 0.786 7.268 4 U 1.287e+05 0.00e+00 e 0 90 173 0 631 2.421 6.799 1 U 6.265e+04 0.00e+00 e 0 151 156 0 632 3.975 8.632 4 U 5.236e+04 0.00e+00 e 0 118 184 0 634 4.080 8.044 4 U 6.469e+04 0.00e+00 e 0 0 0 0 635 2.045 7.909 1 U 1.748e+05 0.00e+00 e 0 47 57 0 636 1.002 7.909 1 U 5.540e+04 0.00e+00 e 0 217 230 0 637 4.445 7.490 4 U 1.702e+05 0.00e+00 e 0 0 0 0 638 4.036 7.490 4 U 5.439e+05 0.00e+00 e 0 196 132 0 639 3.775 7.490 4 U 1.281e+05 0.00e+00 e 0 0 0 0 640 2.363 7.489 3 U 2.672e+05 0.00e+00 e 0 203 132 0 641 2.321 7.489 4 U 1.580e+05 0.00e+00 e 0 0 0 0 642 2.155 7.487 3 U 1.701e+05 0.00e+00 e 0 454 462 0 643 2.109 7.488 3 U 2.467e+05 0.00e+00 e 0 199 132 0 644 1.894 7.488 4 U 2.040e+04 0.00e+00 e 0 0 0 0 645 3.597 9.086 4 U 6.781e+04 0.00e+00 e 0 284 289 0 646 4.264 2.476 1 U 4.911e+04 0.00e+00 e 0 291 297 0 647 4.264 2.412 1 U 6.816e+04 0.00e+00 e 0 291 298 0 648 2.476 2.085 1 U 1.272e+06 0.00e+00 e 0 297 295 0 649 2.412 2.085 1 U 1.193e+06 0.00e+00 e 0 52 46 0 650 2.122 8.915 1 U 7.739e+04 0.00e+00 e 0 325 336 0 651 4.091 8.887 1 U 1.271e+05 0.00e+00 e 0 316 321 0 652 6.898 7.596 1 U 1.360e+07 0.00e+00 e 0 303 302 0 653 6.810 7.407 4 U 1.438e+07 0.00e+00 e 0 0 0 0 654 2.286 8.070 3 U 8.892e+04 0.00e+00 e 0 435 449 0 655 4.130 8.312 1 U 9.752e+04 0.00e+00 e 0 397 467 0 656 4.130 8.071 1 U 1.066e+05 0.00e+00 e 0 397 449 0 657 2.173 7.773 3 U 1.799e+05 0.00e+00 e 0 436 444 0 658 6.817 7.773 4 U 8.393e+06 0.00e+00 e 0 0 0 0 659 2.264 7.487 3 U 9.964e+04 0.00e+00 e 0 198 132 0 660 2.402 7.487 3 U 5.547e+04 0.00e+00 e 0 458 462 0 662 4.304 8.312 4 U 8.255e+04 0.00e+00 e 0 423 467 0 663 10.325 7.270 4 U 1.315e+06 0.00e+00 e 0 0 0 0 664 10.329 7.485 4 U 4.467e+05 0.00e+00 e 0 0 0 0 665 7.206 7.487 4 U 6.885e+05 0.00e+00 e 0 0 0 0 666 7.202 7.661 4 U 1.472e+06 0.00e+00 e 0 0 0 0 668 7.495 7.667 4 U 1.466e+05 0.00e+00 e 0 0 0 0 669 1.917 7.915 3 U 2.620e+05 0.00e+00 e 0 574 596 0 670 2.235 8.390 1 U 1.138e+05 0.00e+00 e 0 501 492 0 671 2.171 8.390 1 U 5.289e+05 0.00e+00 e 0 436 431 0 672 2.690 2.235 1 U 2.810e+05 0.00e+00 e 0 500 501 0 673 2.690 2.171 1 U 8.770e+04 0.00e+00 e 0 500 496 0 674 3.848 2.235 1 U 5.948e+05 0.00e+00 e 0 494 501 0 675 3.848 2.171 1 U 3.595e+05 0.00e+00 e 0 494 496 0 676 3.132 7.796 4 U 1.482e+05 0.00e+00 e 0 0 0 0 678 3.149 7.665 4 U 7.685e+04 0.00e+00 e 0 0 0 0 679 2.395 8.070 1 U 5.232e+04 0.00e+00 e 0 458 449 0 680 1.746 7.449 3 U 8.549e+03 0.00e+00 e 0 377 385 0 682 1.913 7.216 3 U 1.585e+05 0.00e+00 e 0 574 586 0 683 2.395 7.469 1 U 2.617e+05 0.00e+00 e 0 458 462 0 684 2.532 7.469 1 U 2.552e+05 0.00e+00 e 0 457 462 0 685 2.395 6.797 1 U 1.142e+05 0.00e+00 e 0 458 463 0 686 6.801 7.469 4 U 2.193e+07 0.00e+00 e 0 0 0 0 687 4.059 7.799 4 U 1.436e+05 0.00e+00 e 0 469 507 0 688 2.462 8.044 1 U 7.393e+04 0.00e+00 e 0 202 194 0 689 4.029 2.462 1 U 5.847e+04 0.00e+00 e 0 196 202 0 690 2.462 2.375 1 U 9.705e+05 0.00e+00 e 0 202 203 0 691 2.117 7.249 1 U 7.326e+04 0.00e+00 e 0 199 212 0 692 2.213 6.794 1 U 1.547e+05 0.00e+00 e 0 148 156 0 693 8.628 8.041 2 U 6.385e+04 0.00e+00 e 0 184 194 0 694 9.020 8.628 1 U 4.311e+05 0.00e+00 e 0 42 17 0 695 1.686 1.432 1 U 2.520e+04 0.00e+00 e 0 31 26 0 696 4.452 2.105 1 U 1.197e+05 0.00e+00 e 0 4 8 0 697 4.075 2.557 1 U 9.117e+03 0.00e+00 e 0 144 150 0 698 4.217 1.948 1 U 4.838e+05 0.00e+00 e 0 72 122 0 700 4.075 8.390 3 U 1.072e+05 0.00e+00 e 0 451 492 0 701 2.084 6.888 3 U 6.354e+04 0.00e+00 e 0 295 303 0 702 1.941 6.886 4 U 1.072e+05 0.00e+00 e 0 278 303 0 703 1.818 6.885 4 U 5.436e+04 0.00e+00 e 0 0 0 0 704 1.513 6.889 4 U 1.707e+05 0.00e+00 e 0 0 0 0 705 4.257 7.496 4 U 1.158e+05 0.00e+00 e 0 0 0 0 706 8.488 8.313 1 U 4.629e+05 0.00e+00 e 0 482 467 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 . . 12.0755 ppm . . . 4.769 . . 30748 1 2 . . H 1 H . . 12.0755 ppm . . . 4.769 . . 30748 1 stop_ save_