######################### # 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 31213 _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 1 _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 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1.778e+05 0.00e+00 a 0 76 85 0 488 2.517 8.821 1 T 2.059e+04 0.00e+00 a 0 79 85 0 489 2.715 8.821 1 T 3.080e+04 0.00e+00 a 0 78 85 0 490 4.716 8.847 1 T 7.896e+04 0.00e+00 a 0 526 534 0 503 2.507 9.092 1 T 4.583e+03 0.00e+00 a 0 322 329 0 506 8.826 9.197 1 T 4.463e+04 0.00e+00 a 0 311 524 0 508 8.359 9.092 1 T 2.991e+04 0.00e+00 a 0 506 329 0 510 5.560 8.508 1 T 1.647e+05 0.00e+00 a 0 214 223 0 511 5.757 8.508 1 T 5.146e+04 0.00e+00 a 0 10 223 0 512 4.846 8.235 1 T 8.910e+04 0.00e+00 a 0 169 173 0 513 3.769 8.235 1 T 7.971e+04 0.00e+00 a 0 168 173 0 #514 4.196 8.389 1 T 1.339e+05 0.00e+00 a 0 88 92 0 #515 4.230 8.389 1 T 1.075e+05 0.00e+00 a 0 87 92 0 516 4.896 7.762 1 T 6.605e+04 0.00e+00 a 0 35 60 0 521 4.615 8.706 1 T 2.358e+05 0.00e+00 a 0 175 187 0 522 4.885 8.688 1 T 3.130e+04 0.00e+00 a 0 358 356 0 524 3.620 8.591 1 T 3.333e+04 0.00e+00 a 0 257 263 0 525 4.327 8.532 1 T 1.194e+05 0.00e+00 a 0 276 300 0 #526 1.861 8.532 1 T 1.585e+04 0.00e+00 a 0 278 300 0 532 7.822 8.768 1 T 3.853e+04 0.00e+00 a 0 141 115 0 533 8.060 9.053 1 T 3.221e+04 0.00e+00 a 0 198 19 0 536 8.277 8.821 1 T 4.504e+04 0.00e+00 a 0 152 85 0 540 7.152 10.179 1 T 1.835e+05 0.00e+00 a 0 0 0 0 541 7.510 10.181 1 T 6.205e+04 0.00e+00 a 0 484 481 0 553 3.113 7.151 1 T 1.475e+05 0.00e+00 a 0 470 477 0 554 0.732 7.092 1 T 4.377e+04 0.00e+00 a 0 400 478 0 562 4.081 8.706 1 T 1.432e+05 0.00e+00 a 0 177 187 0 567 4.661 4.291 1 T 4.539e+04 0.00e+00 a 0 154 156 0 568 1.270 4.302 1 T 5.876e+04 0.00e+00 a 0 24 23 0 569 1.269 4.341 1 T 5.215e+04 0.00e+00 a 0 24 21 0 570 1.135 7.744 1 T 2.429e+04 0.00e+00 a 0 65 74 0 571 4.544 7.744 1 T 5.493e+04 0.00e+00 a 0 62 74 0 574 4.196 4.232 1 T 5.630e+05 0.00e+00 a 0 0 0 0 575 4.231 4.195 1 T 1.084e+06 0.00e+00 a 0 0 0 0 576 1.157 8.706 1 T 4.986e+04 0.00e+00 a 0 178 187 0 583 4.497 4.117 1 T 7.964e+04 0.00e+00 a 0 200 202 0 584 3.092 8.508 1 T 1.170e+05 0.00e+00 a 0 218 223 0 591 1.377 1.644 1 T 1.366e+05 0.00e+00 a 0 0 0 0 592 1.380 1.687 1 T 3.584e+04 0.00e+00 a 0 0 0 0 593 1.380 1.994 1 T 5.646e+04 0.00e+00 a 0 0 0 0 595 1.646 1.994 1 T 1.461e+05 0.00e+00 a 0 0 0 0 596 1.682 1.994 1 T 2.965e+05 0.00e+00 a 0 127 119 0 601 1.686 1.381 1 T 5.001e+04 0.00e+00 a 0 0 0 0 602 1.645 1.381 1 T 1.677e+05 0.00e+00 a 0 0 0 0 612 1.110 8.163 1 T 3.729e+04 0.00e+00 a 0 157 166 0 613 4.846 3.770 1 T 1.238e+05 0.00e+00 a 0 169 168 0 614 1.157 4.080 1 T 1.715e+05 0.00e+00 a 0 178 177 0 615 1.110 4.288 1 T 8.653e+04 0.00e+00 a 0 157 156 0 616 1.142 4.116 1 T 8.837e+04 0.00e+00 a 0 203 202 0 #617 1.319 4.091 1 T 1.869e+05 0.00e+00 a 0 228 225 0 623 1.319 4.207 1 T 7.920e+04 0.00e+00 a 0 228 227 0 627 3.092 7.444 1 T 2.199e+04 0.00e+00 a 0 218 252 0 633 4.497 3.084 1 T 5.224e+04 0.00e+00 a 0 200 304 0 641 1.682 2.973 1 T 7.570e+04 0.00e+00 a 0 0 0 0 649 4.062 3.679 1 T 7.425e+04 0.00e+00 a 0 94 111 0 650 4.062 3.890 1 T 4.369e+05 0.00e+00 a 0 94 110 0 653 2.981 3.289 1 T 9.076e+04 0.00e+00 a 0 539 538 0 654 3.289 2.981 1 T 4.346e+05 0.00e+00 a 0 538 539 0 655 4.992 3.607 1 T 1.374e+04 0.00e+00 a 0 415 442 0 658 1.990 3.872 1 T 4.339e+04 0.00e+00 a 0 0 0 0 659 2.129 3.872 1 T 3.802e+04 0.00e+00 a 0 0 0 0 662 1.959 2.377 1 T 1.215e+05 0.00e+00 a 0 0 0 0 663 2.128 2.379 1 T 4.811e+04 0.00e+00 a 0 0 0 0 664 1.993 2.127 1 T 4.248e+05 0.00e+00 a 0 0 0 0 665 2.128 1.991 1 T 2.887e+05 0.00e+00 a 0 0 0 0 666 2.377 1.990 1 T 1.136e+05 0.00e+00 a 0 0 0 0 667 2.380 2.129 1 T 9.749e+04 0.00e+00 a 0 0 0 0 669 3.607 3.872 1 T 1.385e+05 0.00e+00 a 0 0 0 0 670 3.868 3.602 1 T 1.021e+05 0.00e+00 a 0 441 442 0 671 4.311 3.872 1 T 2.194e+04 0.00e+00 a 0 0 0 0 674 3.871 2.129 1 T 5.031e+04 0.00e+00 a 0 441 439 0 675 3.872 1.990 1 T 2.698e+04 0.00e+00 a 0 441 438 0 680 3.249 3.873 1 T 2.777e+04 0.00e+00 a 0 417 441 0 682 3.290 3.620 1 T 5.421e+04 0.00e+00 a 0 538 257 0 683 3.092 3.620 1 T 4.758e+04 0.00e+00 a 0 218 257 0 684 3.290 3.649 1 T 3.181e+04 0.00e+00 a 0 538 256 0 685 3.620 3.290 1 T 1.547e+04 0.00e+00 a 0 257 538 0 686 3.649 3.290 1 T 1.450e+04 0.00e+00 a 0 256 538 0 687 3.620 3.091 1 T 4.785e+04 0.00e+00 a 0 257 218 0 688 3.648 3.090 1 T 5.813e+04 0.00e+00 a 0 256 218 0 689 3.092 3.649 1 T 3.414e+04 0.00e+00 a 0 218 256 0 690 3.620 2.982 1 T 4.946e+04 0.00e+00 a 0 257 539 0 691 3.649 2.982 1 T 3.781e+04 0.00e+00 a 0 256 539 0 700 3.679 4.062 1 T 6.611e+04 0.00e+00 a 0 111 94 0 701 3.890 4.062 1 T 1.264e+05 0.00e+00 a 0 110 94 0 708 3.679 8.390 1 T 1.830e+04 0.00e+00 a 0 111 92 0 711 2.982 3.620 1 T 3.090e+04 0.00e+00 a 0 539 257 0 712 3.649 8.591 1 T 3.333e+04 0.00e+00 a 0 256 263 0 714 4.922 9.092 1 T 2.623e+04 0.00e+00 a 0 515 329 0 715 4.498 8.425 1 T 2.249e+04 0.00e+00 a 0 0 0 0 719 4.074 6.645 1 T 2.355e+04 0.00e+00 a 0 490 364 0 728 4.083 8.359 1 T 4.902e+04 0.00e+00 a 0 0 0 0 729 3.830 8.359 1 T 5.271e+04 0.00e+00 a 0 508 506 0 731 2.907 7.444 1 T 1.843e+04 0.00e+00 a 0 242 252 0 735 3.075 2.131 1 T 9.816e+03 0.00e+00 a 0 418 439 0 #736 2.136 3.075 1 T 2.572e+04 0.00e+00 a 0 439 418 0 737 2.983 3.650 1 T 2.006e+04 0.00e+00 a 0 539 256 0 740 1.685 1.110 1 T 7.929e+04 0.00e+00 a 0 127 157 0 743 1.110 1.686 1 T 4.358e+04 0.00e+00 a 0 157 127 0 746 4.661 2.831 1 T 1.651e+04 0.00e+00 a 0 154 323 0 749 2.921 7.444 1 T 1.905e+04 0.00e+00 a 0 241 252 0 754 4.496 4.044 1 T 4.418e+04 0.00e+00 a 0 448 450 0 768 6.813 8.516 1 T 1.313e+04 0.00e+00 a 0 363 380 0 #769 8.270 8.516 1 T 2.272e+04 0.00e+00 a 0 395 380 0 772 3.773 7.092 1 T 2.471e+04 0.00e+00 a 0 397 478 0 776 7.092 8.425 1 T 2.903e+04 0.00e+00 a 0 478 488 0 777 7.152 8.436 1 T 2.664e+04 0.00e+00 a 0 477 464 0 779 3.084 8.826 1 T 3.948e+04 0.00e+00 a 0 304 311 0 780 2.904 8.826 1 T 7.927e+04 0.00e+00 a 0 305 311 0 793 7.092 7.505 1 T 2.872e+04 0.00e+00 a 0 0 0 0 794 3.113 7.092 1 T 8.894e+04 0.00e+00 a 0 470 478 0 795 3.128 2.735 1 T 3.412e+04 0.00e+00 a 0 146 360 0 796 3.128 2.688 1 T 2.228e+04 0.00e+00 a 0 146 361 0 797 2.688 3.128 1 T 3.151e+04 0.00e+00 a 0 361 146 0 798 2.735 3.128 1 T 3.966e+04 0.00e+00 a 0 360 146 0 800 3.083 5.454 1 T 5.676e+03 0.00e+00 a 0 304 302 0 803 9.053 2.986 1 T 3.662e+04 0.00e+00 a 0 19 13 0 804 9.053 2.947 1 T 6.218e+04 0.00e+00 a 0 19 12 0 805 7.092 3.112 1 T 4.232e+04 0.00e+00 a 0 478 470 0 806 7.151 3.112 1 T 2.794e+04 0.00e+00 a 0 477 470 0 #809 8.516 8.270 1 T 3.148e+04 0.00e+00 a 0 380 395 0 810 1.110 1.995 1 T 2.002e+04 0.00e+00 a 0 157 121 0 811 1.994 1.110 1 T 4.458e+04 0.00e+00 a 0 121 157 0 812 2.948 2.987 1 T 3.036e+06 0.00e+00 a 0 0 0 0 815 2.949 8.827 1 T 3.677e+04 0.00e+00 a 0 0 0 0 816 2.987 8.827 1 T 3.776e+04 0.00e+00 a 0 13 8 0 817 8.423 8.516 1 T 5.202e+04 0.00e+00 a 0 488 380 0 818 8.516 8.423 1 T 1.036e+05 0.00e+00 a 0 380 488 0 819 8.868 7.444 1 T 2.057e+04 0.00e+00 a 0 237 252 0 820 7.446 3.094 1 T 2.237e+04 0.00e+00 a 0 252 218 0 821 7.445 3.619 1 T 2.866e+04 0.00e+00 a 0 252 257 0 822 7.445 3.649 1 T 2.856e+04 0.00e+00 a 0 252 256 0 823 8.593 3.621 1 T 1.971e+04 0.00e+00 a 0 263 257 0 824 8.594 3.651 1 T 2.280e+04 0.00e+00 a 0 263 256 0 826 6.813 2.735 1 T 6.864e+04 0.00e+00 a 0 363 360 0 827 6.813 2.688 1 T 5.004e+04 0.00e+00 a 0 363 361 0 830 1.861 3.912 1 T 2.198e+04 0.00e+00 a 0 278 551 0 831 2.186 2.735 1 T 2.065e+04 0.00e+00 a 0 145 360 0 835 4.661 2.507 1 T 3.177e+04 0.00e+00 a 0 154 322 0 839 2.186 2.618 1 T 1.280e+03 0.00e+00 a 0 145 499 0 840 3.075 7.077 1 T 4.722e+04 0.00e+00 a 0 418 426 0 841 7.833 7.078 1 T 2.408e+04 0.00e+00 a 0 413 426 0 #849 8.389 4.193 1 T 6.237e+04 0.00e+00 a 0 92 88 0 850 8.388 4.232 1 T 4.582e+04 0.00e+00 a 0 92 87 0 851 1.289 1.995 1 T 1.348e+04 0.00e+00 a 0 0 0 0 853 7.690 8.347 1 T 2.029e+04 0.00e+00 a 0 0 545 0 854 8.347 7.691 1 T 3.606e+04 0.00e+00 a 0 545 0 0 855 8.347 7.263 1 T 1.569e+04 0.00e+00 a 0 545 0 0 857 3.911 7.264 1 T 1.561e+04 0.00e+00 a 0 551 0 0 858 1.861 7.691 1 T 3.464e+04 0.00e+00 a 0 278 0 0 860 4.531 8.347 1 T 3.497e+04 0.00e+00 a 0 547 545 0 862 4.531 7.264 1 T 2.924e+04 0.00e+00 a 0 547 0 0 863 2.757 8.705 1 T 4.363e+04 0.00e+00 a 0 500 495 0 865 8.705 2.758 1 T 5.600e+04 0.00e+00 a 0 0 0 0 866 2.758 2.617 1 T 3.932e+05 0.00e+00 a 0 0 0 0 867 2.617 2.758 1 T 4.726e+05 0.00e+00 a 0 499 500 0 868 2.758 3.128 1 T 3.452e+04 0.00e+00 a 0 500 146 0 869 3.128 2.757 1 T 2.869e+04 0.00e+00 a 0 146 500 0 870 2.758 2.186 1 T 2.095e+04 0.00e+00 a 0 500 145 0 871 2.186 2.758 1 T 2.019e+04 0.00e+00 a 0 145 500 0 872 1.110 8.278 1 T 2.717e+04 0.00e+00 a 0 157 152 0 873 2.617 6.813 1 T 1.038e+04 0.00e+00 a 0 499 363 0 874 2.617 6.645 1 T 1.588e+04 0.00e+00 a 0 499 364 0 875 2.758 6.645 1 T 6.856e+04 0.00e+00 a 0 500 364 0 876 2.758 6.813 1 T 8.454e+04 0.00e+00 a 0 500 363 0 877 3.607 3.249 1 T 1.904e+04 0.00e+00 a 0 442 417 0 878 3.607 3.075 1 T 4.574e+04 0.00e+00 a 0 442 418 0 879 3.873 3.075 1 T 3.140e+03 0.00e+00 a 0 441 418 0 880 3.873 3.249 1 T 1.866e+04 0.00e+00 a 0 441 417 0 882 4.497 2.904 1 T 4.117e+04 0.00e+00 a 0 200 305 0 883 4.082 2.508 1 T 2.497e+04 0.00e+00 a 0 0 0 0 #884 4.117 1.270 1 T 3.749e+04 0.00e+00 a 0 0 0 0 888 1.270 8.059 1 T 2.424e+04 0.00e+00 a 0 24 198 0 #889 0.753 7.833 1 T 2.923e+04 0.00e+00 a 0 401 413 0 890 0.753 3.773 1 T 9.381e+04 0.00e+00 a 0 401 397 0 891 0.753 1.720 1 T 1.792e+04 0.00e+00 a 0 0 0 0 898 3.922 8.089 1 T 1.198e+04 0.00e+00 a 0 0 0 0 900 3.229 2.003 1 T 1.623e+04 0.00e+00 a 0 0 0 0 901 3.229 1.814 1 T 1.903e+04 0.00e+00 a 0 0 0 0 902 3.229 1.663 1 T 2.896e+04 0.00e+00 a 0 0 0 0 #904 1.813 7.744 1 T 2.645e+04 0.00e+00 a 0 37 74 0 907 5.050 2.516 1 T 5.161e+04 0.00e+00 a 0 0 0 0 908 5.050 2.714 1 T 2.433e+04 0.00e+00 a 0 0 0 0 909 1.142 8.267 1 T 2.460e+04 0.00e+00 a 0 203 212 0 910 4.574 2.907 1 T 9.592e+04 0.00e+00 a 0 0 0 0 911 4.574 2.920 1 T 1.293e+05 0.00e+00 a 0 0 0 0 912 6.861 2.907 1 T 5.753e+03 0.00e+00 a 0 248 242 0 913 6.861 2.921 1 T 2.115e+04 0.00e+00 a 0 248 241 0 914 7.660 2.921 1 T 3.583e+04 0.00e+00 a 0 247 241 0 915 7.660 2.907 1 T 4.152e+04 0.00e+00 a 0 247 242 0 916 4.327 1.407 1 T 2.059e+04 0.00e+00 a 0 0 0 0 917 1.886 8.594 1 T 2.407e+04 0.00e+00 a 0 279 274 0 918 1.886 8.532 1 T 9.420e+03 0.00e+00 a 0 279 300 0 919 1.886 8.347 1 T 2.100e+04 0.00e+00 a 0 279 545 0 920 1.886 7.691 1 T 2.558e+04 0.00e+00 a 0 279 0 0 923 1.886 3.912 1 T 1.756e+04 0.00e+00 a 0 279 551 0 924 3.987 8.826 1 T 7.610e+04 0.00e+00 a 0 4 8 0 925 4.003 8.826 1 T 5.819e+04 0.00e+00 a 0 3 8 0 926 4.669 1.986 1 T 2.399e+04 0.00e+00 a 0 331 334 0 927 4.669 1.730 1 T 3.531e+04 0.00e+00 a 0 0 0 0 928 8.705 2.617 1 T 1.327e+04 0.00e+00 a 0 0 0 0 929 4.885 2.735 1 T 4.672e+04 0.00e+00 a 0 0 0 0 930 4.884 2.688 1 T 1.612e+04 0.00e+00 a 0 0 0 0 931 4.827 2.757 1 T 4.834e+04 0.00e+00 a 0 0 0 0 932 4.827 2.618 1 T 1.296e+04 0.00e+00 a 0 0 0 0 933 4.760 2.493 1 T 6.667e+04 0.00e+00 a 0 0 0 0 934 4.760 2.520 1 T 3.819e+04 0.00e+00 a 0 0 0 0 935 0.753 8.271 1 T 4.806e+04 0.00e+00 a 0 401 395 0 936 0.753 7.092 1 T 1.997e+04 0.00e+00 a 0 401 478 0 937 3.248 7.833 1 T 2.192e+04 0.00e+00 a 0 417 413 0 938 4.993 3.249 1 T 2.237e+04 0.00e+00 a 0 0 0 0 939 4.993 3.075 1 T 4.307e+04 0.00e+00 a 0 0 0 0 940 2.422 3.891 1 T 1.198e+04 0.00e+00 a 0 0 0 0 942 3.890 4.497 1 T 1.953e+04 0.00e+00 a 0 110 101 0 943 4.715 1.362 1 T 1.902e+05 0.00e+00 a 0 526 527 0 944 5.452 3.288 1 T 1.034e+03 0.00e+00 a 0 302 538 0 945 5.452 2.981 1 T 2.192e+04 0.00e+00 a 0 302 539 0 #946 5.758 3.092 1 T 3.267e+04 0.00e+00 a 0 10 218 0 #947 5.560 2.947 1 T 2.077e+04 0.00e+00 a 0 214 12 0 #949 5.560 2.987 1 T 1.576e+04 0.00e+00 a 0 214 13 0 950 5.386 2.903 1 T 4.101e+03 0.00e+00 a 0 536 305 0 951 4.846 2.714 1 T 1.820e+04 0.00e+00 a 0 169 78 0 952 5.051 3.771 1 T 3.252e+03 0.00e+00 a 0 76 168 0 953 3.773 3.112 1 T 1.770e+04 0.00e+00 a 0 397 470 0 954 4.423 6.813 1 T 1.498e+04 0.00e+00 a 0 117 363 0 955 4.075 6.813 1 T 1.824e+04 0.00e+00 a 0 490 363 0 956 0.732 6.645 1 T 1.061e+04 0.00e+00 a 0 400 364 0 957 0.753 6.645 1 T 8.882e+03 0.00e+00 a 0 401 364 0 #958 0.732 6.813 1 T 1.816e+04 0.00e+00 a 0 400 363 0 959 0.753 6.813 1 T 1.265e+04 0.00e+00 a 0 401 363 0 960 4.074 7.092 1 T 1.989e+04 0.00e+00 a 0 490 478 0 #961 3.773 7.152 1 T 2.115e+04 0.00e+00 a 0 397 477 0 #962 0.732 7.153 1 T 4.128e+04 0.00e+00 a 0 400 477 0 #963 0.752 7.152 1 T 2.319e+04 0.00e+00 a 0 401 477 0 #964 3.773 8.436 1 T 1.965e+04 0.00e+00 a 0 397 464 0 #965 1.722 7.092 1 T 1.655e+04 0.00e+00 a 0 399 478 0 966 4.671 8.234 1 T 3.411e+04 0.00e+00 a 0 64 173 0 967 1.686 8.768 1 T 3.774e+04 0.00e+00 a 0 127 115 0 968 1.994 8.768 1 T 2.345e+04 0.00e+00 a 0 121 115 0 969 1.380 8.768 1 T 1.392e+04 0.00e+00 a 0 123 115 0 970 2.376 4.311 1 T 4.180e+04 0.00e+00 a 0 434 432 0 971 1.990 4.310 1 T 2.311e+04 0.00e+00 a 0 438 0 0 972 4.311 2.376 1 T 6.173e+04 0.00e+00 a 0 432 434 0 973 4.311 1.958 1 T 2.019e+04 0.00e+00 a 0 432 435 0 974 4.311 1.990 1 T 2.575e+04 0.00e+00 a 0 432 438 0 976 4.544 1.136 1 T 1.839e+05 0.00e+00 a 0 62 65 0 977 4.671 1.136 1 T 2.308e+05 0.00e+00 a 0 64 65 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 . 'not observed' 12 ppm . . . 4.76 . . 31213 1 2 . . H 1 H . 'not observed' 12 ppm . . . 4.76 . . 31213 1 stop_ save_