######################### # Spectral peak lists # ######################### save_n.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode n.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 N15 1 8.260 1.946 121.590 0 U 1.987e+03 0.00e+00 - 0 29 965 30 0 2 8.002 2.536 116.666 0 U 1.306e+03 0.00e+00 - 0 177 996 178 0 3 8.018 5.328 113.490 0 U 6.177e+02 0.00e+00 - 0 0 0 0 0 4 8.013 4.360 113.374 0 U 6.884e+02 0.00e+00 - 0 0 0 0 0 5 8.138 7.956 124.983 0 U 1.286e+03 0.00e+00 - 0 0 0 0 0 6 8.154 1.481 124.832 0 U 1.244e+03 0.00e+00 - 0 187 975 188 0 7 7.675 6.999 112.603 0 U 1.372e+04 0.00e+00 - 0 1689 1691 1690 0 8 7.674 2.516 112.591 0 U 1.182e+03 0.00e+00 - 0 1689 1328 1690 0 9 8.361 2.129 117.645 0 U 6.723e+02 0.00e+00 - 0 0 0 0 0 10 7.006 7.668 112.602 0 U 1.361e+04 0.00e+00 - 0 1691 1689 1690 0 11 7.008 2.525 112.561 0 U 6.964e+02 0.00e+00 - 0 1691 1328 1690 0 12 8.121 8.518 120.847 0 U 7.457e+02 0.00e+00 - 0 185 107 186 0 13 8.129 4.013 121.044 0 U 8.351e+02 0.00e+00 - 0 185 916 186 0 14 8.121 2.252 120.886 0 U 1.175e+03 0.00e+00 - 0 185 1432 186 0 15 8.526 7.991 117.807 0 U 9.929e+02 0.00e+00 - 0 107 83 108 0 16 8.535 2.625 117.676 0 U 8.381e+02 0.00e+00 - 0 0 0 0 0 17 8.525 2.207 117.721 0 U 1.835e+03 0.00e+00 - 0 107 1432 108 0 18 8.521 1.958 117.747 0 U 6.245e+02 0.00e+00 - 0 107 1005 108 0 19 7.976 8.517 119.377 0 U 8.980e+02 0.00e+00 - 0 83 107 84 0 20 7.979 3.987 119.355 0 U 1.597e+03 0.00e+00 - 0 83 917 84 0 21 7.976 2.174 119.311 0 U 4.102e+03 0.00e+00 - 0 83 961 84 0 22 8.039 8.891 117.794 0 U 1.036e+03 0.00e+00 - 0 109 27 110 0 23 8.042 4.210 117.782 0 U 1.218e+03 0.00e+00 - 0 109 879 110 0 24 8.038 2.122 117.762 0 U 1.487e+03 0.00e+00 - 0 109 2054 110 0 25 8.038 1.780 117.792 0 U 1.637e+03 0.00e+00 - 0 109 1317 110 0 26 8.035 1.608 117.785 0 U 8.748e+02 0.00e+00 - 0 109 1610 110 0 27 8.891 8.022 121.948 0 U 8.301e+02 0.00e+00 - 0 27 109 28 0 28 8.890 2.250 122.001 0 U 7.567e+02 0.00e+00 - 0 27 1860 28 0 29 8.889 1.795 121.972 0 U 8.792e+02 0.00e+00 - 0 27 1317 28 0 30 8.651 8.309 122.878 0 U 1.218e+03 0.00e+00 - 0 13 65 14 0 31 8.649 3.958 122.818 0 U 1.586e+03 0.00e+00 - 0 13 898 14 0 32 8.648 2.019 122.877 0 U 1.822e+03 0.00e+00 - 0 13 955 14 0 33 8.650 1.903 122.843 0 U 9.772e+02 0.00e+00 - 0 13 1314 14 0 34 8.646 0.965 122.790 0 U 9.009e+02 0.00e+00 - 0 13 1370 14 0 35 8.320 8.643 119.691 0 U 1.142e+03 0.00e+00 - 0 65 13 66 0 36 8.324 4.375 119.693 0 U 1.274e+03 0.00e+00 - 0 65 878 66 0 37 8.324 2.820 119.705 0 U 1.911e+03 0.00e+00 - 0 65 1010 66 0 38 8.322 2.023 119.724 0 U 1.481e+03 0.00e+00 - 0 65 955 66 0 39 8.401 4.312 121.923 0 U 8.562e+02 0.00e+00 - 0 25 933 26 0 40 8.403 3.370 122.033 0 U 1.187e+03 0.00e+00 - 0 25 983 26 0 41 8.478 7.769 109.558 0 U 1.020e+03 0.00e+00 - 0 169 71 170 0 42 8.474 4.765 109.625 0 U 8.673e+02 0.00e+00 - 0 169 1970 170 0 43 8.480 1.459 109.582 0 U 1.184e+03 0.00e+00 - 0 169 1311 170 0 44 7.768 8.474 119.667 0 U 1.171e+03 0.00e+00 - 0 71 169 72 0 45 7.766 4.126 119.627 0 U 1.211e+03 0.00e+00 - 0 71 907 72 0 46 7.766 1.887 119.615 0 U 2.909e+03 0.00e+00 - 0 71 958 72 0 47 7.819 7.198 119.042 0 U 1.660e+03 0.00e+00 - 0 79 167 80 0 48 7.821 3.858 119.072 0 U 1.493e+03 0.00e+00 - 0 79 932 80 0 49 7.818 1.874 119.021 0 U 1.118e+03 0.00e+00 - 0 79 958 80 0 50 7.818 0.645 119.022 0 U 3.602e+03 0.00e+00 - 0 79 981 80 0 51 7.194 7.802 110.389 0 U 1.006e+03 0.00e+00 - 0 167 79 168 0 52 7.207 7.497 110.390 0 U 1.040e+03 0.00e+00 - 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0 0 0 0 0 474 7.487 7.606 120.854 0 U 6.070e+02 0.00e+00 - 0 43 1868 44 0 475 7.485 0.698 120.855 0 U 5.104e+02 0.00e+00 - 0 0 0 0 0 476 7.191 3.169 110.392 0 U 5.836e+02 0.00e+00 - 0 0 0 0 0 477 8.889 8.629 121.972 0 U 7.638e+02 0.00e+00 - 0 0 0 0 0 478 8.660 4.157 122.828 0 U 6.141e+02 0.00e+00 - 0 0 0 0 0 479 8.242 4.643 122.753 0 U 4.053e+02 0.00e+00 - 0 0 0 0 0 480 8.242 4.693 122.753 0 U 3.889e+02 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 8251 . . . 19314 1 2 H 1 all . 8251 . . . 19314 1 3 N 15 amide . 1420 . . . 19314 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_cali.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode cali.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 1 1.810 4.264 32.792 0 U -1.102e+03 0.00e+00 - 0 1623 1620 1621 0 2 1.478 0.902 24.988 0 U -8.079e+02 0.00e+00 - 0 1211 1495 1209 0 3 1.719 0.844 29.312 0 U -2.818e+03 0.00e+00 - 0 0 0 0 0 4 1.484 8.476 18.406 0 U -1.101e+03 0.00e+00 - 0 1388 1614 1389 0 5 4.356 1.488 53.660 0 U 4.460e+03 0.00e+00 - 0 1387 1388 1386 0 6 1.246 2.101 22.058 0 U -1.936e+03 0.00e+00 - 0 1331 1543 1330 0 7 4.361 1.234 68.904 0 U 1.688e+03 0.00e+00 - 0 967 1331 1085 0 8 4.193 1.242 63.894 0 U 1.294e+03 0.00e+00 - 0 938 1331 821 0 9 4.163 1.478 54.792 0 U 3.998e+03 0.00e+00 - 0 941 975 815 0 10 4.193 2.126 58.671 0 U 2.758e+03 0.00e+00 - 0 0 0 0 0 11 2.098 4.177 28.491 0 U -1.509e+03 0.00e+00 - 0 1326 937 1080 0 12 2.541 7.489 33.539 0 U -2.955e+03 0.00e+00 - 0 1218 123 1217 0 13 2.167 4.181 28.791 0 U -1.491e+03 0.00e+00 - 0 966 937 1080 0 14 2.393 4.182 34.326 0 U -1.355e+03 0.00e+00 - 0 1329 937 1327 0 15 2.108 3.817 16.537 0 U -2.073e+03 0.00e+00 - 0 0 0 0 0 16 2.110 2.638 16.515 0 U -2.340e+03 0.00e+00 - 0 1543 1859 1544 0 17 2.109 1.485 16.524 0 U -2.070e+03 0.00e+00 - 0 1543 1388 1544 0 18 3.986 7.983 59.481 0 U 1.565e+03 0.00e+00 - 0 917 83 775 0 19 2.551 8.326 36.596 0 U -1.305e+03 0.00e+00 - 0 1929 45 1928 0 20 2.558 3.924 36.641 0 U -1.112e+03 0.00e+00 - 0 1929 1649 1928 0 21 2.195 8.385 36.709 0 U -1.184e+03 0.00e+00 - 0 0 0 0 0 22 2.219 3.928 36.571 0 U -2.975e+03 0.00e+00 - 0 1930 1649 1928 0 23 1.942 8.336 29.040 0 U -1.371e+03 0.00e+00 - 0 0 0 0 0 24 2.012 3.940 29.337 0 U -3.596e+03 0.00e+00 - 0 0 0 0 0 25 2.174 7.981 29.253 0 U -2.158e+03 0.00e+00 - 0 961 83 1047 0 26 2.401 7.990 35.896 0 U -1.359e+03 0.00e+00 - 0 0 0 0 0 27 2.386 4.264 36.337 0 U -2.437e+03 0.00e+00 - 0 1221 919 1219 0 28 1.480 7.812 25.159 0 U -7.667e+02 0.00e+00 - 0 0 0 0 0 29 1.487 4.112 25.041 0 U -1.276e+03 0.00e+00 - 0 1211 902 1209 0 30 1.513 3.010 29.668 0 U -1.141e+03 0.00e+00 - 0 1867 1861 1864 0 31 1.648 7.958 26.645 0 U -1.469e+03 0.00e+00 - 0 0 0 0 0 32 4.132 1.893 58.204 0 U 3.240e+03 0.00e+00 - 0 0 0 0 0 33 4.145 0.906 57.749 0 U 3.750e+03 0.00e+00 - 0 0 0 0 0 34 3.952 8.678 60.040 0 U 1.446e+03 0.00e+00 - 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0 1894 928 1040 0 68 2.650 8.759 40.495 0 U -7.226e+02 0.00e+00 - 0 995 181 1040 0 69 0.910 7.958 19.595 0 U -1.146e+03 0.00e+00 - 0 1355 1723 1353 0 70 0.914 6.955 19.587 0 U -1.313e+03 0.00e+00 - 0 1355 1836 1353 0 71 0.915 4.529 19.634 0 U -2.286e+03 0.00e+00 - 0 1355 1350 1353 0 72 0.915 4.116 19.662 0 U -1.948e+03 0.00e+00 - 0 0 0 0 0 73 2.177 7.953 34.601 0 U -1.735e+03 0.00e+00 - 0 1352 1723 1351 0 74 2.181 4.538 34.609 0 U -1.432e+03 0.00e+00 - 0 1352 1350 1351 0 75 1.030 7.961 22.020 0 U -3.683e+03 0.00e+00 - 0 0 0 0 0 76 1.045 7.698 21.880 0 U -3.962e+03 0.00e+00 - 0 1199 87 1197 0 77 1.029 4.531 22.312 0 U -3.394e+03 0.00e+00 - 0 1356 1350 1908 0 78 1.039 3.938 21.912 0 U -6.998e+03 0.00e+00 - 0 0 0 0 0 79 0.871 7.951 23.413 0 U -1.508e+03 0.00e+00 - 0 1719 1723 1717 0 80 0.870 4.435 23.424 0 U -4.868e+03 0.00e+00 - 0 1719 1711 1717 0 81 0.868 3.838 23.809 0 U -4.264e+03 0.00e+00 - 0 0 0 0 0 82 0.871 3.579 23.459 0 U -1.604e+03 0.00e+00 - 0 1719 1301 1717 0 83 1.465 7.948 40.894 0 U -1.536e+03 0.00e+00 - 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0 0 0 0 0 101 0.718 1.800 23.286 0 U -3.137e+03 0.00e+00 - 0 1900 1896 1899 0 102 0.717 1.526 23.274 0 U -3.048e+03 0.00e+00 - 0 1900 1446 1899 0 103 1.812 8.436 27.550 0 U -9.383e+02 0.00e+00 - 0 1896 5 1895 0 104 1.798 0.941 27.034 0 U -4.130e+03 0.00e+00 - 0 0 0 0 0 105 1.956 0.902 41.549 0 U -1.707e+03 0.00e+00 - 0 0 0 0 0 106 0.885 8.436 26.160 0 U -1.008e+03 0.00e+00 - 0 1898 5 1897 0 107 0.891 7.127 26.210 0 U -1.359e+03 0.00e+00 - 0 1898 1828 1897 0 108 0.891 1.513 26.117 0 U -3.747e+03 0.00e+00 - 0 0 0 0 0 109 3.373 7.828 38.412 0 U -8.470e+02 0.00e+00 - 0 1284 15 1086 0 110 3.530 7.314 38.535 0 U -7.125e+02 0.00e+00 - 0 949 1178 1086 0 111 0.894 3.511 17.848 0 U -1.614e+03 0.00e+00 - 0 1508 895 1507 0 112 0.892 2.255 17.822 0 U -7.022e+02 0.00e+00 - 0 1508 1510 1507 0 113 0.890 1.959 17.316 0 U -7.634e+03 0.00e+00 - 0 1502 948 1235 0 114 1.970 0.873 37.904 0 U -2.143e+03 0.00e+00 - 0 0 0 0 0 115 3.517 0.885 66.492 0 U 1.828e+03 0.00e+00 - 0 0 0 0 0 116 0.895 8.661 14.605 0 U -8.520e+02 0.00e+00 - 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0 1647 29 1632 0 1004 0.973 1.626 24.931 0 U -4.473e+03 0.00e+00 - 0 1856 1852 1854 0 1005 0.921 8.350 24.374 0 U -9.156e+02 0.00e+00 - 0 1456 21 1454 0 1006 4.279 1.552 57.756 0 U 8.951e+02 0.00e+00 - 0 1290 1734 1289 0 1007 0.714 3.938 25.810 0 U -6.450e+02 0.00e+00 - 0 0 0 0 0 1008 3.956 0.714 57.663 0 U 6.321e+02 0.00e+00 - 0 0 0 0 0 1009 2.900 0.824 42.082 0 U -2.150e+03 0.00e+00 - 0 0 0 0 0 1010 0.830 2.915 12.910 0 U -4.831e+02 0.00e+00 - 0 0 0 0 0 1011 2.900 8.022 42.082 0 U -6.239e+02 0.00e+00 - 0 1249 115 1248 0 1012 2.972 0.804 42.170 0 U -7.055e+02 0.00e+00 - 0 0 0 0 0 1013 2.653 0.806 30.979 0 U -8.380e+02 0.00e+00 - 0 1859 1188 1545 0 1014 2.645 2.265 30.946 0 U -2.116e+03 0.00e+00 - 0 1859 1860 1545 0 1015 2.265 2.645 30.946 0 U -1.123e+03 0.00e+00 - 0 1860 1859 1545 0 1016 2.265 0.816 30.946 0 U -4.909e+02 0.00e+00 - 0 0 0 0 0 1017 2.900 8.322 42.082 0 U -6.087e+02 0.00e+00 - 0 1249 105 1248 0 1018 2.908 6.744 42.085 0 U -5.803e+02 0.00e+00 - 0 1249 1255 1248 0 1019 1.977 8.314 33.067 0 U -5.682e+02 0.00e+00 - 0 1002 105 1102 0 1020 2.116 8.314 33.067 0 U -5.981e+02 0.00e+00 - 0 1023 105 1102 0 1021 4.281 0.254 54.601 0 U 6.163e+02 0.00e+00 - 0 0 0 0 0 1022 4.171 0.288 53.567 0 U 9.392e+02 0.00e+00 - 0 0 0 0 0 1023 2.248 3.637 33.538 0 U -7.195e+02 0.00e+00 - 0 1201 909 1200 0 1024 2.107 3.684 33.531 0 U -8.009e+02 0.00e+00 - 0 1202 909 1200 0 1025 0.914 8.445 19.631 0 U -7.085e+02 0.00e+00 - 0 1355 133 1353 0 1026 1.030 6.730 22.020 0 U -7.356e+02 0.00e+00 - 0 0 0 0 0 1027 0.912 6.542 19.449 0 U -5.385e+02 0.00e+00 - 0 1355 1666 1353 0 1028 4.323 0.632 61.304 0 U 5.644e+02 0.00e+00 - 0 933 981 745 0 1029 4.323 7.247 61.304 0 U 7.868e+02 0.00e+00 - 0 933 1669 745 0 1030 4.046 3.185 58.820 0 U 1.173e+03 0.00e+00 - 0 0 0 0 0 1031 0.608 4.039 17.975 0 U -6.915e+02 0.00e+00 - 0 1269 880 1268 0 1032 4.402 0.889 61.507 0 U 7.246e+02 0.00e+00 - 0 0 0 0 0 1033 1.518 3.938 28.004 0 U -1.087e+03 0.00e+00 - 0 1871 939 1633 0 1034 1.518 3.245 28.004 0 U -1.377e+03 0.00e+00 - 0 1871 1635 1633 0 1035 1.518 2.017 28.004 0 U -1.313e+03 0.00e+00 - 0 1871 1024 1633 0 1036 1.518 1.896 28.004 0 U -4.551e+03 0.00e+00 - 0 1871 1636 1633 0 1037 3.262 1.896 43.134 0 U -1.737e+03 0.00e+00 - 0 1635 1636 1634 0 1038 3.262 2.017 43.134 0 U -1.919e+03 0.00e+00 - 0 1635 1024 1634 0 1039 4.488 1.824 62.625 0 U 1.521e+03 0.00e+00 - 0 0 0 0 0 1040 4.488 2.294 62.625 0 U 1.306e+03 0.00e+00 - 0 1292 1848 1293 0 1041 4.579 2.651 55.743 0 U 1.395e+03 0.00e+00 - 0 928 995 1305 0 1042 0.807 4.151 23.070 0 U -1.979e+03 0.00e+00 - 0 1880 875 1876 0 1043 1.932 2.533 29.073 0 U -8.641e+02 0.00e+00 - 0 1927 1929 1650 0 1044 3.881 0.797 60.025 0 U 9.250e+02 0.00e+00 - 0 0 0 0 0 1045 2.211 8.312 36.634 0 U -8.969e+02 0.00e+00 - 0 1930 45 1928 0 1046 3.235 7.935 37.740 0 U -6.292e+02 0.00e+00 - 0 1030 137 1103 0 1047 3.060 7.935 37.740 0 U -6.553e+02 0.00e+00 - 0 997 137 1103 0 1048 3.235 4.393 37.740 0 U -7.988e+02 0.00e+00 - 0 1030 925 1103 0 1049 4.407 3.060 59.266 0 U 1.173e+03 0.00e+00 - 0 925 997 803 0 1050 4.407 3.198 59.266 0 U 1.319e+03 0.00e+00 - 0 925 1030 803 0 1051 3.344 3.699 67.439 0 U 7.326e+02 0.00e+00 - 0 920 921 792 0 1052 3.213 7.787 43.111 0 U -6.363e+02 0.00e+00 - 0 1310 71 1309 0 1053 2.210 2.528 27.684 0 U -1.480e+03 0.00e+00 - 0 1013 1223 1078 0 1054 1.635 3.977 29.224 0 U -8.082e+02 0.00e+00 - 0 1247 897 1245 0 1055 1.522 3.959 29.661 0 U -7.394e+02 0.00e+00 - 0 1867 881 1864 0 1056 1.528 4.470 26.310 0 U -6.714e+02 0.00e+00 - 0 1471 944 1470 0 1057 1.001 7.952 20.777 0 U -7.753e+02 0.00e+00 - 0 1287 193 1285 0 1058 3.928 3.255 32.810 0 U -6.129e+02 0.00e+00 - 0 0 0 0 0 1059 4.245 4.758 68.479 0 U 8.781e+02 0.00e+00 - 0 971 1970 1074 0 1060 0.977 3.840 22.741 0 U -1.408e+03 0.00e+00 - 0 1450 930 1448 0 1061 2.427 1.918 31.785 0 U -2.178e+03 0.00e+00 - 0 0 0 0 0 1062 2.427 2.038 31.785 0 U -2.299e+03 0.00e+00 - 0 0 0 0 0 1063 2.502 2.040 31.785 0 U -2.353e+03 0.00e+00 - 0 0 0 0 0 1064 2.502 1.907 31.785 0 U -2.113e+03 0.00e+00 - 0 0 0 0 0 1065 3.414 4.352 50.275 0 U 5.651e+02 0.00e+00 - 0 0 0 0 0 1066 3.414 3.493 50.275 0 U 8.059e+02 0.00e+00 - 0 0 0 0 0 1067 3.414 3.677 50.275 0 U 9.065e+02 0.00e+00 - 0 1907 1906 1905 0 1068 3.754 4.310 66.465 0 U 6.814e+02 0.00e+00 - 0 889 969 795 0 1069 2.288 4.173 35.846 0 U -8.155e+02 0.00e+00 - 0 1322 937 1320 0 1070 4.203 6.710 61.348 0 U 1.215e+03 0.00e+00 - 0 892 1671 744 0 1071 4.203 3.241 61.348 0 U 1.029e+03 0.00e+00 - 0 892 1840 744 0 1072 4.180 7.236 61.323 0 U 1.115e+03 0.00e+00 - 0 1937 1945 1936 0 1073 4.479 2.011 55.595 0 U 8.633e+02 0.00e+00 - 0 0 0 0 0 1074 1.519 8.200 26.304 0 U -7.266e+02 0.00e+00 - 0 1471 17 1470 0 1075 2.950 8.026 42.301 0 U -6.066e+02 0.00e+00 - 0 0 0 0 0 1076 2.724 5.961 40.267 0 U -4.569e+02 0.00e+00 - 0 0 0 0 0 1077 2.724 8.811 40.267 0 U -5.257e+02 0.00e+00 - 0 0 0 0 0 1078 2.651 4.579 40.510 0 U -6.563e+02 0.00e+00 - 0 995 928 1040 0 1079 3.200 8.114 37.400 0 U -6.935e+02 0.00e+00 - 0 950 51 1093 0 1080 0.952 3.806 25.681 0 U -9.551e+02 0.00e+00 - 0 1370 908 1483 0 1081 1.747 2.993 26.311 0 U -8.801e+02 0.00e+00 - 0 1989 1861 1863 0 1082 4.113 6.701 62.310 0 U 9.122e+02 0.00e+00 - 0 891 1779 761 0 1083 4.113 8.351 62.310 0 U 8.623e+02 0.00e+00 - 0 0 0 0 0 1084 3.959 0.952 58.383 0 U 8.530e+02 0.00e+00 - 0 922 1370 762 0 1085 3.959 1.048 58.383 0 U 1.026e+03 0.00e+00 - 0 922 1484 762 0 1086 4.390 2.287 63.515 0 U 2.346e+03 0.00e+00 - 0 1708 1705 1707 0 1087 3.666 4.365 50.233 0 U 5.254e+02 0.00e+00 - 0 0 0 0 0 1088 2.135 7.477 34.659 0 U -5.959e+02 0.00e+00 - 0 1441 43 1439 0 1089 2.656 1.031 36.598 0 U -6.915e+02 0.00e+00 - 0 1324 1484 1323 0 1090 2.222 0.850 36.643 0 U -7.890e+02 0.00e+00 - 0 1325 1880 1323 0 1091 2.222 0.952 36.643 0 U -5.451e+02 0.00e+00 - 0 0 0 0 0 1092 2.646 8.514 36.570 0 U -7.306e+02 0.00e+00 - 0 1324 107 1323 0 1093 2.503 0.820 36.859 0 U -8.787e+02 0.00e+00 - 0 1259 1460 1257 0 1094 2.503 8.412 36.859 0 U -1.078e+03 0.00e+00 - 0 1259 91 1257 0 1095 2.503 3.919 36.859 0 U -9.474e+02 0.00e+00 - 0 1259 884 1257 0 1096 2.503 3.947 36.859 0 U -6.267e+02 0.00e+00 - 0 1259 884 1257 0 1097 2.179 0.797 36.859 0 U -6.717e+02 0.00e+00 - 0 1258 1460 1257 0 1098 0.754 0.903 26.442 0 U -9.316e+03 0.00e+00 - 0 0 0 0 0 1099 0.680 7.215 8.937 0 U -9.457e+02 0.00e+00 - 0 1192 1669 1193 0 1100 0.680 7.126 8.937 0 U -1.148e+03 0.00e+00 - 0 1192 1777 1193 0 1101 1.041 7.126 21.920 0 U -7.537e+02 0.00e+00 - 0 0 0 0 0 1102 1.190 0.852 24.606 0 U -7.998e+03 0.00e+00 - 0 0 0 0 0 1103 1.190 4.162 24.606 0 U -6.742e+02 0.00e+00 - 0 1363 931 1362 0 1104 1.190 4.281 24.606 0 U -6.162e+02 0.00e+00 - 0 1363 1737 1362 0 1105 4.520 3.976 59.163 0 U 1.592e+03 0.00e+00 - 0 940 1303 801 0 1106 4.520 3.857 59.163 0 U 1.158e+03 0.00e+00 - 0 940 1304 801 0 1107 3.976 4.500 64.521 0 U 1.657e+03 0.00e+00 - 0 1303 940 1041 0 1108 3.976 3.857 64.521 0 U 5.287e+03 0.00e+00 - 0 1303 1304 1041 0 1109 4.037 4.143 61.673 0 U 9.634e+02 0.00e+00 - 0 880 1272 802 0 1110 4.037 3.814 61.673 0 U 1.541e+03 0.00e+00 - 0 880 1996 802 0 1111 4.037 8.268 61.673 0 U 6.834e+02 0.00e+00 - 0 880 29 802 0 1112 3.962 4.416 63.806 0 U 3.116e+03 0.00e+00 - 0 0 0 0 0 1113 3.962 8.115 63.806 0 U 5.771e+02 0.00e+00 - 0 0 0 0 0 1114 3.962 8.173 63.806 0 U 5.176e+02 0.00e+00 - 0 0 0 0 0 1115 4.416 3.962 59.494 0 U 1.567e+03 0.00e+00 - 0 0 0 0 0 1116 4.021 3.657 68.606 0 U 6.582e+02 0.00e+00 - 0 1338 890 1076 0 1117 4.494 3.370 60.899 0 U 1.216e+03 0.00e+00 - 0 885 1284 740 0 1118 4.245 3.830 68.479 0 U 2.193e+03 0.00e+00 - 0 971 901 1074 0 1119 1.027 8.450 22.297 0 U -2.351e+02 0.00e+00 - 0 0 0 0 0 1120 1.030 8.436 22.020 0 U -6.791e+02 0.00e+00 - 0 0 0 0 0 1121 2.516 3.866 34.683 0 U -6.553e+02 0.00e+00 - 0 0 0 0 0 1122 3.679 0.816 66.215 0 U 1.150e+03 0.00e+00 - 0 890 1460 805 0 1123 4.022 0.834 68.557 0 U 5.691e+02 0.00e+00 - 0 1338 1460 1076 0 1125 1.102 1.481 27.879 0 U -9.880e+02 0.00e+00 - 0 0 0 0 0 1126 1.102 1.978 27.879 0 U -1.369e+03 0.00e+00 - 0 0 0 0 0 1127 1.102 2.140 27.879 0 U -2.359e+03 0.00e+00 - 0 0 0 0 0 1128 1.339 0.713 27.105 0 U -7.957e+02 0.00e+00 - 0 0 0 0 0 1129 2.152 2.495 28.728 0 U -1.086e+03 0.00e+00 - 0 0 0 0 0 1130 2.495 2.002 36.709 0 U -1.868e+03 0.00e+00 - 0 0 0 0 0 1131 2.001 1.692 28.964 0 U -1.820e+03 0.00e+00 - 0 0 0 0 0 1132 1.484 2.114 18.406 0 U -1.820e+03 0.00e+00 - 0 0 0 0 0 1133 4.015 2.645 59.394 0 U 8.946e+02 0.00e+00 - 0 0 0 0 0 1134 1.472 3.930 23.453 0 U -1.898e+03 0.00e+00 - 0 0 0 0 0 1135 2.233 0.929 29.015 0 U -6.423e+02 0.00e+00 - 0 0 0 0 0 1136 1.198 0.900 29.015 0 U -9.012e+02 0.00e+00 - 0 0 0 0 0 1137 1.198 3.525 29.015 0 U -5.205e+02 0.00e+00 - 0 0 0 0 0 1138 1.198 8.684 29.015 0 U -5.115e+02 0.00e+00 - 0 0 0 0 0 1139 3.868 7.191 54.036 0 U 5.921e+02 0.00e+00 - 0 981 167 1035 0 1140 1.916 4.711 32.044 0 U -6.754e+02 0.00e+00 - 0 0 0 0 0 1141 1.916 3.667 32.044 0 U -6.962e+02 0.00e+00 - 0 0 0 0 0 1142 2.037 4.708 32.044 0 U -4.980e+02 0.00e+00 - 0 0 0 0 0 1143 2.435 4.726 31.785 0 U -6.087e+02 0.00e+00 - 0 0 0 0 0 1144 1.916 2.439 32.044 0 U -1.357e+03 0.00e+00 - 0 0 0 0 0 1145 1.916 2.506 32.044 0 U -1.608e+03 0.00e+00 - 0 0 0 0 0 1146 1.767 2.973 29.669 0 U -1.499e+03 0.00e+00 - 0 0 0 0 0 1147 3.001 1.767 42.960 0 U -1.407e+03 0.00e+00 - 0 0 0 0 0 1148 1.910 1.288 26.995 0 U -6.985e+02 0.00e+00 - 0 0 0 0 0 1149 1.910 0.714 26.995 0 U -1.096e+03 0.00e+00 - 0 0 0 0 0 1150 1.910 0.864 26.995 0 U -9.397e+02 0.00e+00 - 0 0 0 0 0 1151 0.922 2.734 24.374 0 U -6.939e+02 0.00e+00 - 0 0 0 0 0 1152 1.687 8.501 27.124 0 U -6.222e+02 0.00e+00 - 0 0 0 0 0 1153 1.687 0.869 27.124 0 U -1.353e+03 0.00e+00 - 0 0 0 0 0 1154 1.687 0.782 27.124 0 U -4.341e+02 0.00e+00 - 0 0 0 0 0 1155 3.837 0.739 57.707 0 U 6.281e+02 0.00e+00 - 0 0 0 0 0 1156 1.627 1.048 27.128 0 U -1.243e+03 0.00e+00 - 0 0 0 0 0 1157 1.627 0.952 27.128 0 U -1.334e+03 0.00e+00 - 0 0 0 0 0 1158 2.475 4.271 39.954 0 U -5.101e+02 0.00e+00 - 0 0 0 0 0 1159 2.475 0.900 39.954 0 U -5.761e+02 0.00e+00 - 0 0 0 0 0 1160 4.271 2.475 57.153 0 U 8.781e+02 0.00e+00 - 0 0 0 0 0 1163 0.274 0.717 22.800 0 U -4.441e+02 0.00e+00 - 0 0 0 0 0 1164 1.549 8.445 41.009 0 U -4.322e+02 0.00e+00 - 0 0 0 0 0 1165 1.549 4.463 41.009 0 U -3.495e+02 0.00e+00 - 0 0 0 0 0 1166 3.125 0.951 25.865 0 U -5.101e+02 0.00e+00 - 0 0 0 0 0 1167 3.921 2.495 59.679 0 U 6.091e+02 0.00e+00 - 0 0 0 0 0 1168 3.562 0.890 50.313 0 U 6.402e+02 0.00e+00 - 0 0 0 0 0 1169 0.977 1.301 22.741 0 U -3.146e+03 0.00e+00 - 0 0 0 0 0 1170 4.222 1.767 59.186 0 U 9.662e+02 0.00e+00 - 0 0 0 0 0 1171 4.222 8.038 59.186 0 U 5.153e+02 0.00e+00 - 0 0 0 0 0 1172 1.931 3.549 29.342 0 U -6.734e+02 0.00e+00 - 0 0 0 0 0 1173 1.763 0.828 29.317 0 U -1.056e+03 0.00e+00 - 0 0 0 0 0 1174 1.592 4.222 25.619 0 U -6.208e+02 0.00e+00 - 0 0 0 0 0 1175 4.222 2.120 59.186 0 U 1.305e+03 0.00e+00 - 0 0 0 0 0 1176 3.100 4.608 30.929 0 U -1.552e+03 0.00e+00 - 0 0 0 0 0 1177 2.056 2.428 16.945 0 U -2.496e+03 0.00e+00 - 0 0 0 0 0 1178 2.056 2.502 16.945 0 U -1.867e+03 0.00e+00 - 0 0 0 0 0 1179 2.053 4.710 16.945 0 U -7.045e+02 0.00e+00 - 0 0 0 0 0 1180 1.989 0.684 38.102 0 U -5.704e+02 0.00e+00 - 0 0 0 0 0 1181 1.989 0.814 38.102 0 U -9.830e+02 0.00e+00 - 0 0 0 0 0 1182 1.989 0.908 38.102 0 U -1.031e+03 0.00e+00 - 0 0 0 0 0 1183 1.989 7.608 38.102 0 U -7.720e+02 0.00e+00 - 0 0 0 0 0 1184 2.150 1.357 37.945 0 U -6.030e+02 0.00e+00 - 0 0 0 0 0 1185 1.959 3.954 37.855 0 U -5.647e+02 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 8251 . . . 19314 2 2 H 1 all . 8251 . . . 19314 2 3 C 13 cali . 8304 . . . 19314 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_caro.peaks _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode caro.peaks _Spectral_peak_list.Entry_ID 19314 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $HR9151A.011 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D simutaneous 13C-aromatic,13C-aliphatic,15N edited 1H-1H NOESY' _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #INAME 1 H1 #INAME 2 H1 #INAME 3 C13 1 6.554 6.684 133.599 0 U -2.241e+03 0.00e+00 - 0 1666 1668 1667 0 2 6.550 4.319 133.890 0 U -6.724e+02 0.00e+00 - 0 1666 1436 1667 0 3 7.319 4.484 131.784 0 U -1.205e+03 0.00e+00 - 0 1178 885 1179 0 4 7.317 3.521 131.777 0 U -1.311e+03 0.00e+00 - 0 1178 949 1179 0 5 7.317 3.354 131.755 0 U -1.556e+03 0.00e+00 - 0 1178 1284 1179 0 6 7.323 1.954 131.673 0 U -7.145e+02 0.00e+00 - 0 0 0 0 0 7 7.320 0.927 131.535 0 U -8.922e+02 0.00e+00 - 0 0 0 0 0 8 6.724 4.185 132.804 0 U -9.554e+02 0.00e+00 - 0 0 0 0 0 9 6.728 3.224 132.808 0 U -9.071e+02 0.00e+00 - 0 1671 1840 1672 0 10 6.725 2.902 132.818 0 U -9.199e+02 0.00e+00 - 0 1671 1841 1672 0 11 6.719 0.969 132.731 0 U -7.005e+02 0.00e+00 - 0 1671 1489 1672 0 12 6.736 0.622 132.677 0 U -9.767e+02 0.00e+00 - 0 0 0 0 0 13 6.702 4.110 118.024 0 U -1.069e+03 0.00e+00 - 0 0 0 0 0 14 6.701 0.959 117.974 0 U -1.860e+03 0.00e+00 - 0 0 0 0 0 15 6.702 0.626 117.778 0 U -9.571e+02 0.00e+00 - 0 0 0 0 0 16 7.138 8.122 132.654 0 U -1.014e+03 0.00e+00 - 0 1675 51 1676 0 17 7.131 6.780 132.423 0 U -1.757e+04 0.00e+00 - 0 0 0 0 0 18 7.138 4.264 132.512 0 U -3.503e+03 0.00e+00 - 0 0 0 0 0 19 7.138 3.926 132.705 0 U -1.941e+03 0.00e+00 - 0 0 0 0 0 20 7.134 3.192 132.493 0 U -4.351e+03 0.00e+00 - 0 0 0 0 0 21 7.138 2.049 132.643 0 U -1.123e+03 0.00e+00 - 0 0 0 0 0 22 6.803 7.129 118.074 0 U -1.986e+04 0.00e+00 - 0 1773 1675 1774 0 23 6.804 1.290 118.116 0 U -1.498e+03 0.00e+00 - 0 1773 1265 1774 0 24 6.768 0.909 117.833 0 U -4.696e+03 0.00e+00 - 0 1255 1463 1256 0 25 7.125 4.396 132.217 0 U -3.175e+03 0.00e+00 - 0 1253 925 1254 0 26 7.124 4.022 132.355 0 U -1.233e+03 0.00e+00 - 0 1253 896 1254 0 27 7.126 0.891 132.179 0 U -2.990e+03 0.00e+00 - 0 0 0 0 0 28 6.769 7.115 117.855 0 U -1.749e+04 0.00e+00 - 0 1255 1253 1256 0 29 6.768 1.585 117.849 0 U -2.050e+03 0.00e+00 - 0 1255 1464 1256 0 30 6.698 7.198 117.049 0 U -8.641e+02 0.00e+00 - 0 1668 167 1677 0 31 6.697 0.650 117.144 0 U -7.007e+02 0.00e+00 - 0 1668 981 1677 0 32 7.151 0.635 129.626 0 U -8.380e+02 0.00e+00 - 0 0 0 0 0 33 7.272 0.653 131.319 0 U -6.042e+02 0.00e+00 - 0 0 0 0 0 34 7.272 0.969 131.319 0 U -8.306e+02 0.00e+00 - 0 0 0 0 0 35 6.551 3.120 133.615 0 U -8.872e+02 0.00e+00 - 0 1666 987 1667 0 36 6.559 0.926 133.461 0 U -7.784e+02 0.00e+00 - 0 1666 1355 1667 0 37 7.138 8.314 132.643 0 U -7.778e+02 0.00e+00 - 0 1675 45 1676 0 38 7.203 0.736 130.749 0 U -7.757e+02 0.00e+00 - 0 1945 1190 1944 0 39 7.203 0.939 130.749 0 U -6.895e+02 0.00e+00 - 0 0 0 0 0 40 6.741 0.918 130.352 0 U -9.951e+02 0.00e+00 - 0 0 0 0 0 41 7.212 3.110 130.749 0 U -9.195e+02 0.00e+00 - 0 1945 1938 1944 0 42 7.212 3.195 130.749 0 U -6.047e+02 0.00e+00 - 0 1945 1840 1944 0 43 7.212 4.178 130.749 0 U -1.124e+03 0.00e+00 - 0 1945 1937 1944 0 44 7.134 2.197 132.477 0 U -7.555e+02 0.00e+00 - 0 0 0 0 0 45 7.134 2.553 132.477 0 U -6.262e+02 0.00e+00 - 0 0 0 0 0 46 7.124 7.935 132.340 0 U -7.798e+02 0.00e+00 - 0 1253 137 1254 0 47 7.133 1.181 132.180 0 U -1.126e+03 0.00e+00 - 0 0 0 0 0 48 7.125 1.039 132.217 0 U -6.561e+02 0.00e+00 - 0 0 0 0 0 49 7.129 3.340 132.192 0 U -1.407e+03 0.00e+00 - 0 1828 1738 1829 0 50 7.138 0.723 132.045 0 U -7.326e+02 0.00e+00 - 0 0 0 0 0 51 6.792 3.176 118.047 0 U -7.577e+02 0.00e+00 - 0 1773 950 1774 0 52 6.792 4.247 118.047 0 U -6.523e+02 0.00e+00 - 0 0 0 0 0 53 7.253 0.680 131.476 0 U -4.974e+02 0.00e+00 - 0 0 0 0 0 54 7.240 3.322 131.476 0 U -5.384e+02 0.00e+00 - 0 1669 983 1670 0 55 7.240 3.431 131.476 0 U -6.227e+02 0.00e+00 - 0 1669 1842 1670 0 56 7.240 4.262 131.476 0 U -6.520e+02 0.00e+00 - 0 1669 971 1670 0 57 6.745 6.955 130.445 0 U -1.866e+03 0.00e+00 - 0 1832 1836 1833 0 58 6.745 7.136 130.445 0 U -2.731e+03 0.00e+00 - 0 1832 1828 1833 0 59 6.768 0.818 117.833 0 U -2.663e+03 0.00e+00 - 0 1255 1460 1256 0 60 6.717 1.240 132.514 0 U -6.016e+02 0.00e+00 - 0 1671 1270 1672 0 61 7.125 3.072 132.217 0 U -2.150e+03 0.00e+00 - 0 1253 997 1254 0 62 6.541 1.047 133.660 0 U -4.334e+02 0.00e+00 - 0 1666 1356 1667 0 63 7.598 0.886 137.387 0 U 1.128e+03 0.00e+00 - 0 1868 1355 1869 0 64 7.598 4.112 137.387 0 U 9.080e+02 0.00e+00 - 0 0 0 0 0 65 7.143 2.089 129.460 0 U -6.302e+02 0.00e+00 - 0 1941 1543 1940 0 66 7.138 1.287 132.709 0 U -5.016e+02 0.00e+00 - 0 0 0 0 0 67 6.559 0.991 133.461 0 U -5.739e+02 0.00e+00 - 0 0 0 0 0 68 7.124 0.980 132.340 0 U -7.934e+02 0.00e+00 - 0 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 all . 8251 . . . 19314 3 2 H 1 all . 8251 . . . 19314 3 3 C 13 caro . 8304 . . . 19314 3 stop_ save_