######################### # 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 30765 _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 21 _Spectral_peak_list.Experiment_name '3D 1H-13C 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 # Number of peaks 1002 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #SPECTRUM C13NOESY C H HC 1 55.388 4.434 4.434 1 U 4.580000E+08 0.000000E+00 e 0 0 0 0 2 55.240 2.033 4.434 1 U 7.430000E+06 0.000000E+00 e 0 0 0 0 3 55.095 7.585 4.450 1 U 4.630000E+06 0.000000E+00 e 0 0 0 0 4 55.095 2.706 4.460 1 U 2.240000E+06 0.000000E+00 e 0 0 0 0 5 55.167 1.932 4.456 1 U 5.710000E+06 0.000000E+00 e 0 0 0 0 6 55.155 1.906 4.414 1 U 3.540000E+06 0.000000E+00 e 0 0 0 0 7 55.095 1.794 4.456 1 U 5.810000E+06 0.000000E+00 e 0 0 0 0 8 32.972 2.491 2.039 1 U 8.740000E+06 0.000000E+00 e 0 0 0 0 9 32.778 8.155 2.052 1 U 2.690000E+06 0.000000E+00 e 0 0 0 0 10 32.767 2.028 2.040 1 U 9.550000E+07 0.000000E+00 e 0 0 0 0 11 32.649 4.173 2.068 1 U 2.880000E+06 0.000000E+00 e 0 0 0 0 12 32.650 3.909 2.041 1 U 3.800000E+06 0.000000E+00 e 0 0 0 0 13 32.615 3.929 2.062 1 U 3.930000E+06 0.000000E+00 e 0 0 0 0 14 32.775 3.897 2.012 1 U 4.040000E+06 0.000000E+00 e 0 0 0 0 15 32.764 2.189 2.012 1 U 4.550000E+06 0.000000E+00 e 0 0 0 0 16 32.666 8.451 2.023 1 U 3.400000E+06 0.000000E+00 e 0 0 0 0 17 32.655 8.152 2.026 1 U 3.770000E+06 0.000000E+00 e 0 0 0 0 18 32.694 8.148 2.002 1 U 4.450000E+06 0.000000E+00 e 0 0 0 0 19 32.577 4.190 2.003 1 U 3.020000E+06 0.000000E+00 e 0 0 0 0 20 32.604 4.178 2.013 1 U 2.790000E+06 0.000000E+00 e 0 0 0 0 21 32.594 3.912 2.001 1 U 4.280000E+06 0.000000E+00 e 0 0 0 0 22 32.624 3.897 2.018 1 U 4.260000E+06 0.000000E+00 e 0 0 0 0 23 32.520 1.469 2.023 1 U 5.310000E+06 0.000000E+00 e 0 0 0 0 24 31.841 2.440 2.493 1 U 1.920000E+08 0.000000E+00 e 0 0 0 0 25 31.845 2.479 2.430 1 U 1.710000E+08 0.000000E+00 e 0 0 0 0 26 41.220 2.685 2.729 1 U 2.080000E+08 0.000000E+00 e 0 0 0 0 27 41.130 4.611 2.724 1 U 3.170000E+06 0.000000E+00 e 0 0 0 0 28 41.197 4.594 2.666 1 U 3.570000E+06 0.000000E+00 e 0 0 0 0 29 41.218 2.710 2.658 1 U 1.960000E+08 0.000000E+00 e 0 0 0 0 30 53.371 4.759 4.758 1 U 4.630000E+08 0.000000E+00 e 0 0 0 0 31 39.065 3.277 2.843 1 U 2.730000E+06 0.000000E+00 e 0 0 0 0 32 38.899 6.974 2.865 1 U 2.050000E+06 0.000000E+00 e 0 0 0 0 33 38.870 3.179 2.857 1 U 2.560000E+06 0.000000E+00 e 0 0 0 0 34 38.857 2.594 2.858 1 U 4.010000E+06 0.000000E+00 e 0 0 0 0 35 38.867 2.999 2.800 1 U 3.300000E+06 0.000000E+00 e 0 0 0 0 36 59.380 4.341 4.341 1 U 4.770000E+08 0.000000E+00 e 0 0 0 0 37 59.368 1.749 4.339 1 U 2.140000E+06 0.000000E+00 e 0 0 0 0 38 59.329 3.920 4.341 1 U 1.260000E+07 0.000000E+00 e 0 0 0 0 39 64.257 4.923 3.929 1 U 3.290000E+06 0.000000E+00 e 0 0 0 0 40 64.288 2.773 3.929 1 U 2.090000E+06 0.000000E+00 e 0 0 0 0 41 64.227 7.472 3.943 1 U 2.840000E+06 0.000000E+00 e 0 0 0 0 42 52.909 8.007 4.352 1 U 6.390000E+06 0.000000E+00 e 0 0 0 0 43 52.872 4.347 4.347 1 U 6.510000E+08 0.000000E+00 e 0 0 0 0 44 52.625 8.318 4.348 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 45 19.175 3.163 1.432 1 U 2.040000E+06 0.000000E+00 e 0 0 0 0 46 19.143 7.724 1.418 1 U 2.060000E+06 0.000000E+00 e 0 0 0 0 47 19.123 7.448 1.414 1 U 2.680000E+07 0.000000E+00 e 0 0 0 0 48 19.094 4.354 1.412 1 U 4.870000E+07 0.000000E+00 e 0 0 0 0 49 19.052 4.029 1.416 1 U 5.910000E+06 0.000000E+00 e 0 0 0 0 50 19.011 8.296 1.408 1 U 4.000000E+06 0.000000E+00 e 0 0 0 0 51 19.048 8.006 1.412 1 U 3.140000E+06 0.000000E+00 e 0 0 0 0 52 19.049 1.415 1.416 1 U 3.200000E+09 0.000000E+00 e 0 0 0 0 53 18.936 3.920 1.408 1 U 2.880000E+06 0.000000E+00 e 0 0 0 0 54 18.878 3.016 1.429 1 U 2.400000E+06 0.000000E+00 e 0 0 0 0 55 58.899 1.929 4.410 1 U 2.710000E+06 0.000000E+00 e 0 0 0 0 56 58.858 1.722 4.411 1 U 4.650000E+06 0.000000E+00 e 0 0 0 0 57 58.849 0.803 4.413 1 U 8.180000E+06 0.000000E+00 e 0 0 0 0 58 58.723 8.304 4.415 1 U 3.690000E+06 0.000000E+00 e 0 0 0 0 59 58.711 4.403 4.404 1 U 7.480000E+08 0.000000E+00 e 0 0 0 0 60 58.781 3.906 4.411 1 U 2.710000E+07 0.000000E+00 e 0 0 0 0 61 58.773 1.915 4.414 1 U 2.820000E+06 0.000000E+00 e 0 0 0 0 62 58.640 7.614 4.419 1 U 2.300000E+06 0.000000E+00 e 0 0 0 0 63 58.458 1.443 4.407 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 64 63.766 0.915 3.897 1 U 2.530000E+06 0.000000E+00 e 0 0 0 0 65 63.698 8.284 3.903 1 U 3.070000E+06 0.000000E+00 e 0 0 0 0 66 63.685 8.294 3.881 1 U 3.250000E+06 0.000000E+00 e 0 0 0 0 67 63.687 4.437 3.899 1 U 3.430000E+07 0.000000E+00 e 0 0 0 0 68 63.682 3.907 3.900 1 U 1.550000E+09 0.000000E+00 e 0 0 0 0 69 63.734 1.429 3.887 1 U 2.740000E+06 0.000000E+00 e 0 0 0 0 70 56.877 1.419 4.310 1 U 2.800000E+06 0.000000E+00 e 0 0 0 0 71 56.755 1.819 4.309 1 U 1.250000E+07 0.000000E+00 e 0 0 0 0 72 56.708 4.309 4.309 1 U 3.730000E+08 0.000000E+00 e 0 0 0 0 73 56.534 3.947 4.309 1 U 2.330000E+06 0.000000E+00 e 0 0 0 0 74 32.859 7.631 1.824 1 U 2.680000E+06 0.000000E+00 e 0 0 0 0 75 32.669 4.305 1.824 1 U 5.660000E+06 0.000000E+00 e 0 0 0 0 76 32.615 7.622 1.805 1 U 3.040000E+06 0.000000E+00 e 0 0 0 0 77 32.627 4.759 1.819 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 78 32.509 8.405 1.816 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 79 29.278 3.015 1.741 1 U 1.680000E+07 0.000000E+00 e 0 0 0 0 80 29.262 1.921 1.738 1 U 2.160000E+07 0.000000E+00 e 0 0 0 0 81 29.233 1.736 1.739 1 U 5.100000E+08 0.000000E+00 e 0 0 0 0 82 29.168 4.237 1.764 1 U 2.710000E+06 0.000000E+00 e 0 0 0 0 83 29.095 1.217 1.735 1 U 2.610000E+06 0.000000E+00 e 0 0 0 0 84 28.941 2.166 1.752 1 U 4.080000E+06 0.000000E+00 e 0 0 0 0 85 42.128 4.664 2.993 1 U 2.010000E+06 0.000000E+00 e 0 0 0 0 86 42.093 2.999 2.996 1 U 2.970000E+09 0.000000E+00 e 0 0 0 0 87 42.089 1.968 3.015 1 U 7.980000E+06 0.000000E+00 e 0 0 0 0 88 42.061 1.745 3.016 1 U 5.170000E+07 0.000000E+00 e 0 0 0 0 89 42.063 1.439 3.004 1 U 2.180000E+07 0.000000E+00 e 0 0 0 0 90 42.033 0.943 3.008 1 U 4.480000E+06 0.000000E+00 e 0 0 0 0 91 41.986 1.272 3.017 1 U 4.130000E+06 0.000000E+00 e 0 0 0 0 92 41.970 0.782 3.007 1 U 3.670000E+06 0.000000E+00 e 0 0 0 0 93 24.668 1.431 1.676 1 U 9.880000E+07 0.000000E+00 e 0 0 0 0 94 24.452 3.006 1.691 1 U 2.250000E+06 0.000000E+00 e 0 0 0 0 95 24.813 3.933 1.440 1 U 3.070000E+06 0.000000E+00 e 0 0 0 0 96 24.742 4.300 1.446 1 U 2.220000E+06 0.000000E+00 e 0 0 0 0 97 24.756 3.005 1.449 1 U 4.720000E+06 0.000000E+00 e 0 0 0 0 98 24.644 2.997 1.423 1 U 5.660000E+06 0.000000E+00 e 0 0 0 0 99 24.639 1.686 1.433 1 U 9.100000E+07 0.000000E+00 e 0 0 0 0 100 24.639 1.431 1.432 1 U 3.230000E+08 0.000000E+00 e 0 0 0 0 101 24.568 8.332 1.440 1 U 1.970000E+06 0.000000E+00 e 0 0 0 0 102 24.576 3.945 1.424 1 U 2.950000E+06 0.000000E+00 e 0 0 0 0 103 53.210 3.228 4.712 1 U 2.090000E+06 0.000000E+00 e 0 0 0 0 104 38.794 4.753 2.859 1 U 6.040000E+06 0.000000E+00 e 0 0 0 0 105 38.788 2.820 2.863 1 U 3.950000E+08 0.000000E+00 e 0 0 0 0 106 38.813 4.758 2.825 1 U 4.490000E+06 0.000000E+00 e 0 0 0 0 107 38.789 4.751 2.794 1 U 5.780000E+06 0.000000E+00 e 0 0 0 0 108 38.774 2.860 2.806 1 U 2.860000E+08 0.000000E+00 e 0 0 0 0 109 38.659 3.174 2.809 1 U 2.440000E+06 0.000000E+00 e 0 0 0 0 110 61.528 1.210 4.166 1 U 3.500000E+06 0.000000E+00 e 0 0 0 0 111 61.431 8.273 4.160 1 U 3.380000E+06 0.000000E+00 e 0 0 0 0 112 61.492 7.992 4.164 1 U 3.110000E+06 0.000000E+00 e 0 0 0 0 113 61.455 4.162 4.161 1 U 2.510000E+08 0.000000E+00 e 0 0 0 0 114 61.450 1.897 4.157 1 U 6.970000E+06 0.000000E+00 e 0 0 0 0 115 61.429 1.507 4.162 1 U 2.830000E+06 0.000000E+00 e 0 0 0 0 116 61.492 0.915 4.160 1 U 1.000000E+07 0.000000E+00 e 0 0 0 0 117 38.749 1.217 1.907 1 U 2.900000E+06 0.000000E+00 e 0 0 0 0 118 38.656 1.228 1.876 1 U 2.680000E+06 0.000000E+00 e 0 0 0 0 119 38.581 4.156 1.903 1 U 3.480000E+06 0.000000E+00 e 0 0 0 0 120 38.587 1.895 1.894 1 U 1.520000E+08 0.000000E+00 e 0 0 0 0 121 38.610 0.914 1.893 1 U 1.140000E+07 0.000000E+00 e 0 0 0 0 122 38.524 8.010 1.901 1 U 3.950000E+06 0.000000E+00 e 0 0 0 0 123 38.487 1.482 1.895 1 U 3.590000E+06 0.000000E+00 e 0 0 0 0 124 13.195 4.156 0.877 1 U 2.700000E+06 0.000000E+00 e 0 0 0 0 125 13.108 4.179 0.866 1 U 2.360000E+06 0.000000E+00 e 0 0 0 0 126 13.024 1.896 0.870 1 U 6.770000E+06 0.000000E+00 e 0 0 0 0 127 13.031 1.505 0.872 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 128 13.042 0.871 0.871 1 U 1.220000E+09 0.000000E+00 e 0 0 0 0 129 27.449 3.929 1.228 1 U 2.440000E+06 0.000000E+00 e 0 0 0 0 130 27.429 1.492 1.207 1 U 5.070000E+07 0.000000E+00 e 0 0 0 0 131 27.417 1.218 1.221 1 U 1.140000E+08 0.000000E+00 e 0 0 0 0 132 27.391 1.897 1.192 1 U 3.300000E+06 0.000000E+00 e 0 0 0 0 133 27.224 1.670 1.201 1 U 2.140000E+06 0.000000E+00 e 0 0 0 0 134 17.593 8.013 0.926 1 U 3.750000E+06 0.000000E+00 e 0 0 0 0 135 17.578 4.163 0.926 1 U 8.560000E+06 0.000000E+00 e 0 0 0 0 136 17.553 0.924 0.925 1 U 1.320000E+09 0.000000E+00 e 0 0 0 0 137 17.531 1.893 0.924 1 U 2.020000E+07 0.000000E+00 e 0 0 0 0 138 17.363 4.474 0.924 1 U 2.230000E+06 0.000000E+00 e 0 0 0 0 139 58.910 8.330 4.471 1 U 3.790000E+06 0.000000E+00 e 0 0 0 0 140 58.900 3.936 4.470 1 U 2.860000E+07 0.000000E+00 e 0 0 0 0 141 58.887 4.471 4.474 1 U 3.860000E+08 0.000000E+00 e 0 0 0 0 142 58.859 0.902 4.477 1 U 2.710000E+06 0.000000E+00 e 0 0 0 0 143 59.382 3.106 4.475 1 U 8.190000E+06 0.000000E+00 e 0 0 0 0 144 59.393 1.910 4.465 1 U 3.590000E+06 0.000000E+00 e 0 0 0 0 145 59.389 1.745 4.488 1 U 1.990000E+06 0.000000E+00 e 0 0 0 0 146 59.303 8.116 4.480 1 U 5.880000E+06 0.000000E+00 e 0 0 0 0 147 59.309 7.238 4.476 1 U 4.800000E+06 0.000000E+00 e 0 0 0 0 148 59.294 3.183 4.479 1 U 7.870000E+06 0.000000E+00 e 0 0 0 0 149 59.283 7.914 4.440 1 U 6.290000E+06 0.000000E+00 e 0 0 0 0 150 62.734 7.901 3.940 1 U 3.400000E+06 0.000000E+00 e 0 0 0 0 151 62.555 8.102 3.935 1 U 4.440000E+06 0.000000E+00 e 0 0 0 0 152 62.559 3.176 3.933 1 U 2.510000E+06 0.000000E+00 e 0 0 0 0 153 62.621 1.229 3.934 1 U 3.600000E+06 0.000000E+00 e 0 0 0 0 154 62.581 1.086 3.933 1 U 3.780000E+06 0.000000E+00 e 0 0 0 0 155 62.584 0.791 3.937 1 U 1.400000E+07 0.000000E+00 e 0 0 0 0 156 62.406 3.937 3.938 1 U 1.370000E+08 0.000000E+00 e 0 0 0 0 157 62.423 1.079 3.940 1 U 3.660000E+06 0.000000E+00 e 0 0 0 0 158 38.062 0.791 1.773 1 U 1.280000E+07 0.000000E+00 e 0 0 0 0 159 37.849 3.936 1.774 1 U 3.810000E+06 0.000000E+00 e 0 0 0 0 160 13.204 4.470 0.798 1 U 1.950000E+06 0.000000E+00 e 0 0 0 0 161 13.131 3.937 0.793 1 U 5.290000E+06 0.000000E+00 e 0 0 0 0 162 27.383 1.785 1.245 1 U 6.100000E+06 0.000000E+00 e 0 0 0 0 163 27.372 1.080 1.235 1 U 2.560000E+07 0.000000E+00 e 0 0 0 0 164 27.365 0.801 1.236 1 U 1.740000E+07 0.000000E+00 e 0 0 0 0 165 27.384 1.235 1.084 1 U 2.580000E+07 0.000000E+00 e 0 0 0 0 166 27.332 0.793 1.083 1 U 1.940000E+07 0.000000E+00 e 0 0 0 0 167 27.300 3.938 1.088 1 U 2.560000E+06 0.000000E+00 e 0 0 0 0 168 27.044 1.073 1.073 1 U 3.710000E+07 0.000000E+00 e 0 0 0 0 169 17.367 4.473 0.784 1 U 2.900000E+06 0.000000E+00 e 0 0 0 0 170 17.396 3.939 0.784 1 U 1.360000E+07 0.000000E+00 e 0 0 0 0 171 17.361 1.773 0.785 1 U 2.390000E+07 0.000000E+00 e 0 0 0 0 172 39.180 4.472 3.201 1 U 4.200000E+06 0.000000E+00 e 0 0 0 0 173 39.113 3.100 3.207 1 U 2.040000E+07 0.000000E+00 e 0 0 0 0 174 39.104 8.110 3.208 1 U 2.990000E+06 0.000000E+00 e 0 0 0 0 175 39.015 7.235 3.211 1 U 3.900000E+06 0.000000E+00 e 0 0 0 0 176 39.205 8.102 3.084 1 U 2.780000E+06 0.000000E+00 e 0 0 0 0 177 39.054 7.230 3.090 1 U 3.260000E+06 0.000000E+00 e 0 0 0 0 178 39.081 4.479 3.097 1 U 3.930000E+06 0.000000E+00 e 0 0 0 0 179 39.100 4.478 3.077 1 U 4.240000E+06 0.000000E+00 e 0 0 0 0 180 131.567 7.251 7.236 1 U 1.020000E+08 0.000000E+00 e 0 0 0 0 181 60.438 2.911 4.383 1 U 2.690000E+06 0.000000E+00 e 0 0 0 0 182 60.325 8.463 4.372 1 U 3.110000E+06 0.000000E+00 e 0 0 0 0 183 60.389 3.128 4.381 1 U 1.080000E+07 0.000000E+00 e 0 0 0 0 184 60.283 8.135 4.373 1 U 2.730000E+06 0.000000E+00 e 0 0 0 0 185 27.785 8.147 3.161 1 U 1.960000E+06 0.000000E+00 e 0 0 0 0 186 27.818 4.385 3.151 1 U 5.910000E+06 0.000000E+00 e 0 0 0 0 187 27.831 8.144 3.100 1 U 2.320000E+06 0.000000E+00 e 0 0 0 0 188 27.862 4.394 3.090 1 U 6.390000E+06 0.000000E+00 e 0 0 0 0 189 59.238 2.013 4.158 1 U 1.220000E+07 0.000000E+00 e 0 0 0 0 190 59.134 8.469 4.166 1 U 9.730000E+06 0.000000E+00 e 0 0 0 0 191 59.090 2.405 4.165 1 U 1.340000E+07 0.000000E+00 e 0 0 0 0 192 59.047 8.032 4.149 1 U 5.230000E+06 0.000000E+00 e 0 0 0 0 193 59.045 7.845 4.151 1 U 4.030000E+06 0.000000E+00 e 0 0 0 0 194 59.010 4.174 4.172 1 U 1.720000E+08 0.000000E+00 e 0 0 0 0 195 58.936 2.166 4.176 1 U 2.990000E+07 0.000000E+00 e 0 0 0 0 196 58.822 8.095 4.179 1 U 4.090000E+06 0.000000E+00 e 0 0 0 0 197 29.553 8.337 2.135 1 U 2.350000E+06 0.000000E+00 e 0 0 0 0 198 29.475 2.369 2.142 1 U 3.740000E+07 0.000000E+00 e 0 0 0 0 199 29.402 4.173 2.143 1 U 1.470000E+07 0.000000E+00 e 0 0 0 0 200 29.415 2.148 2.145 1 U 1.300000E+08 0.000000E+00 e 0 0 0 0 201 29.444 1.728 2.164 1 U 4.200000E+06 0.000000E+00 e 0 0 0 0 202 29.364 1.723 2.129 1 U 4.280000E+06 0.000000E+00 e 0 0 0 0 203 29.426 1.527 2.123 1 U 2.120000E+06 0.000000E+00 e 0 0 0 0 204 29.306 8.473 2.148 1 U 7.420000E+06 0.000000E+00 e 0 0 0 0 205 29.318 8.076 2.150 1 U 3.460000E+06 0.000000E+00 e 0 0 0 0 206 29.362 3.982 2.146 1 U 4.060000E+06 0.000000E+00 e 0 0 0 0 207 29.176 8.759 2.165 1 U 2.320000E+06 0.000000E+00 e 0 0 0 0 208 29.192 8.760 2.128 1 U 2.990000E+06 0.000000E+00 e 0 0 0 0 209 29.206 7.863 2.134 1 U 2.590000E+06 0.000000E+00 e 0 0 0 0 210 36.316 8.477 2.376 1 U 5.370000E+06 0.000000E+00 e 0 0 0 0 211 36.286 4.175 2.375 1 U 8.610000E+06 0.000000E+00 e 0 0 0 0 212 36.181 2.376 2.376 1 U 2.490000E+08 0.000000E+00 e 0 0 0 0 213 36.202 2.154 2.373 1 U 5.560000E+07 0.000000E+00 e 0 0 0 0 214 58.913 8.346 4.240 1 U 3.490000E+06 0.000000E+00 e 0 0 0 0 215 58.832 4.230 4.236 1 U 9.660000E+07 0.000000E+00 e 0 0 0 0 216 58.779 8.455 4.236 1 U 5.440000E+06 0.000000E+00 e 0 0 0 0 217 58.641 1.894 4.234 1 U 1.100000E+07 0.000000E+00 e 0 0 0 0 218 58.643 1.481 4.231 1 U 4.860000E+06 0.000000E+00 e 0 0 0 0 219 32.507 4.505 1.919 1 U 2.070000E+06 0.000000E+00 e 0 0 0 0 220 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0 0 0 931 36.784 2.025 2.594 1 U 7.280000E+06 0.000000E+00 e 0 0 0 0 932 36.741 3.767 2.594 1 U 3.470000E+06 0.000000E+00 e 0 0 0 0 933 59.034 1.790 3.972 1 U 9.860000E+06 0.000000E+00 e 0 0 0 0 934 30.601 1.936 1.931 1 U 1.590000E+07 0.000000E+00 e 0 0 0 0 935 44.105 1.009 3.097 1 U 2.540000E+06 0.000000E+00 e 0 0 0 0 936 43.973 1.927 3.085 1 U 7.060000E+06 0.000000E+00 e 0 0 0 0 937 27.939 2.119 1.698 1 U 2.110000E+06 0.000000E+00 e 0 0 0 0 938 56.930 1.712 4.148 1 U 1.040000E+07 0.000000E+00 e 0 0 0 0 939 56.900 1.887 4.155 1 U 7.550000E+06 0.000000E+00 e 0 0 0 0 940 56.918 1.020 4.157 1 U 1.010000E+07 0.000000E+00 e 0 0 0 0 941 42.023 4.158 1.711 1 U 4.930000E+06 0.000000E+00 e 0 0 0 0 942 41.972 1.892 1.711 1 U 1.510000E+07 0.000000E+00 e 0 0 0 0 943 42.016 1.695 1.707 1 U 2.920000E+07 0.000000E+00 e 0 0 0 0 944 41.994 1.309 1.716 1 U 3.200000E+06 0.000000E+00 e 0 0 0 0 945 42.065 4.169 1.894 1 U 3.960000E+06 0.000000E+00 e 0 0 0 0 946 42.037 1.711 1.905 1 U 1.200000E+07 0.000000E+00 e 0 0 0 0 947 41.982 1.045 1.907 1 U 5.000000E+06 0.000000E+00 e 0 0 0 0 948 41.868 1.046 1.885 1 U 4.430000E+06 0.000000E+00 e 0 0 0 0 949 25.645 8.500 1.070 1 U 2.850000E+06 0.000000E+00 e 0 0 0 0 950 25.633 2.550 1.070 1 U 3.540000E+06 0.000000E+00 e 0 0 0 0 951 25.628 2.199 1.070 1 U 3.370000E+06 0.000000E+00 e 0 0 0 0 952 25.626 2.120 1.070 1 U 3.340000E+06 0.000000E+00 e 0 0 0 0 953 25.636 1.714 1.072 1 U 6.050000E+06 0.000000E+00 e 0 0 0 0 954 25.551 4.165 1.067 1 U 1.420000E+07 0.000000E+00 e 0 0 0 0 955 25.541 1.503 1.069 1 U 4.850000E+06 0.000000E+00 e 0 0 0 0 956 25.449 2.421 1.071 1 U 6.080000E+06 0.000000E+00 e 0 0 0 0 957 25.505 2.201 1.070 1 U 3.350000E+06 0.000000E+00 e 0 0 0 0 958 25.510 2.118 1.070 1 U 3.310000E+06 0.000000E+00 e 0 0 0 0 959 24.726 7.000 0.993 1 U 3.290000E+06 0.000000E+00 e 0 0 0 0 960 24.545 1.008 1.008 1 U 7.140000E+08 0.000000E+00 e 0 0 0 0 961 26.960 2.221 1.861 1 U 2.470000E+06 0.000000E+00 e 0 0 0 0 962 26.860 7.805 1.842 1 U 2.320000E+06 0.000000E+00 e 0 0 0 0 963 26.743 4.178 1.842 1 U 2.270000E+06 0.000000E+00 e 0 0 0 0 964 26.784 2.181 1.862 1 U 2.460000E+06 0.000000E+00 e 0 0 0 0 965 26.830 1.838 1.841 1 U 4.050000E+07 0.000000E+00 e 0 0 0 0 966 56.121 7.443 4.094 1 U 4.540000E+06 0.000000E+00 e 0 0 0 0 967 55.880 2.143 4.095 1 U 1.190000E+07 0.000000E+00 e 0 0 0 0 968 55.853 1.878 4.098 1 U 6.860000E+06 0.000000E+00 e 0 0 0 0 969 28.381 1.885 2.115 1 U 9.270000E+06 0.000000E+00 e 0 0 0 0 970 28.305 1.881 2.134 1 U 9.200000E+06 0.000000E+00 e 0 0 0 0 971 28.453 4.075 1.882 1 U 2.560000E+06 0.000000E+00 e 0 0 0 0 972 28.376 2.145 1.878 1 U 1.450000E+07 0.000000E+00 e 0 0 0 0 973 33.321 7.700 2.195 1 U 2.860000E+06 0.000000E+00 e 0 0 0 0 974 33.336 7.019 2.173 1 U 2.390000E+06 0.000000E+00 e 0 0 0 0 975 33.272 4.101 2.203 1 U 2.650000E+06 0.000000E+00 e 0 0 0 0 976 33.231 2.132 2.196 1 U 3.560000E+07 0.000000E+00 e 0 0 0 0 977 33.170 7.030 2.196 1 U 2.380000E+06 0.000000E+00 e 0 0 0 0 978 33.121 1.889 2.203 1 U 9.230000E+06 0.000000E+00 e 0 0 0 0 979 33.247 7.706 2.106 1 U 4.210000E+06 0.000000E+00 e 0 0 0 0 980 33.241 7.024 2.102 1 U 3.710000E+06 0.000000E+00 e 0 0 0 0 981 33.223 4.085 2.114 1 U 2.990000E+06 0.000000E+00 e 0 0 0 0 982 33.291 4.107 2.094 1 U 3.680000E+06 0.000000E+00 e 0 0 0 0 983 33.288 1.035 2.088 1 U 2.000000E+06 0.000000E+00 e 0 0 0 0 984 33.166 7.020 2.122 1 U 3.200000E+06 0.000000E+00 e 0 0 0 0 985 52.187 7.449 4.358 1 U 1.460000E+07 0.000000E+00 e 0 0 0 0 986 56.975 7.448 4.115 1 U 7.900000E+06 0.000000E+00 e 0 0 0 0 987 43.147 7.449 1.681 1 U 5.190000E+06 0.000000E+00 e 0 0 0 0 988 43.210 4.118 1.679 1 U 4.640000E+06 0.000000E+00 e 0 0 0 0 989 43.164 7.452 1.568 1 U 4.110000E+06 0.000000E+00 e 0 0 0 0 990 43.150 1.680 1.559 1 U 6.000000E+07 0.000000E+00 e 0 0 0 0 991 43.117 4.124 1.560 1 U 4.940000E+06 0.000000E+00 e 0 0 0 0 992 23.225 7.450 0.871 1 U 3.360000E+06 0.000000E+00 e 0 0 0 0 993 23.240 4.115 0.869 1 U 2.630000E+07 0.000000E+00 e 0 0 0 0 994 23.208 1.543 0.869 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 995 23.223 0.868 0.868 1 U 1.660000E+09 0.000000E+00 e 0 0 0 0 996 23.142 1.753 0.868 1 U 1.650000E+07 0.000000E+00 e 0 0 0 0 997 117.889 6.757 6.757 1 U 1.240000E+08 0.000000E+00 e 0 0 0 0 998 117.902 4.776 6.757 1 U 7.520000E+06 0.000000E+00 e 0 0 0 0 999 117.851 0.978 6.749 1 U 4.280000E+06 0.000000E+00 e 0 0 0 0 1000 119.673 7.095 7.061 1 U 8.800000E+06 0.000000E+00 e 0 0 0 0 1001 131.607 7.501 7.505 1 U 4.970000E+06 0.000000E+00 e 0 0 0 0 1002 53.375 2.834 4.742 1 U 8.560000E+06 0.000000E+00 e 0 0 0 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 . . C 13 C . aliased 3015.682 Hz . . . 67.000 . . 30765 1 2 . . H 1 H . . 7978.723 Hz . . . 4.776 . . 30765 1 3 . . H 1 H . . 5995.204 Hz . . . 4.776 . . 30765 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 22 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aliphatic' _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 # Number of peaks 1045 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #SPECTRUM C13NOESY C H HC 1 23.232 3.136 3.124 1 U 2.050000E+06 0.000000E+00 e 0 0 0 0 2 23.210 3.145 3.128 1 U 2.020000E+06 0.000000E+00 e 0 0 0 0 3 56.268 2.292 4.415 1 U 4.940000E+06 0.000000E+00 e 0 0 0 0 4 56.329 1.936 4.415 1 U 4.510000E+06 0.000000E+00 e 0 0 0 0 5 56.267 1.745 4.398 1 U 1.680000E+06 0.000000E+00 e 0 0 0 0 6 56.124 1.756 4.397 1 U 1.720000E+06 0.000000E+00 e 0 0 0 0 7 33.090 2.459 2.044 1 U 1.000000E+07 0.000000E+00 e 0 0 0 0 8 33.071 4.445 2.042 1 U 3.440000E+06 0.000000E+00 e 0 0 0 0 9 33.036 2.040 2.042 1 U 4.580000E+08 0.000000E+00 e 0 0 0 0 10 32.926 1.777 2.040 1 U 6.690000E+06 0.000000E+00 e 0 0 0 0 11 32.914 1.673 2.048 1 U 3.330000E+06 0.000000E+00 e 0 0 0 0 12 33.255 4.443 1.913 1 U 1.900000E+06 0.000000E+00 e 0 0 0 0 13 32.985 2.048 1.904 1 U 4.560000E+07 0.000000E+00 e 0 0 0 0 14 32.922 1.909 1.911 1 U 4.990000E+08 0.000000E+00 e 0 0 0 0 15 32.026 2.266 2.498 1 U 9.730000E+06 0.000000E+00 e 0 0 0 0 16 31.839 2.494 2.502 1 U 5.440000E+08 0.000000E+00 e 0 0 0 0 17 31.796 2.030 2.503 1 U 9.210000E+06 0.000000E+00 e 0 0 0 0 18 31.766 1.899 2.503 1 U 9.170000E+06 0.000000E+00 e 0 0 0 0 19 31.815 2.436 2.426 1 U 5.240000E+08 0.000000E+00 e 0 0 0 0 20 31.788 2.024 2.428 1 U 7.080000E+06 0.000000E+00 e 0 0 0 0 21 31.755 1.895 2.427 1 U 6.460000E+06 0.000000E+00 e 0 0 0 0 22 55.162 8.309 4.446 1 U 8.130000E+06 0.000000E+00 e 0 0 0 0 23 55.162 7.946 4.428 1 U 1.630000E+06 0.000000E+00 e 0 0 0 0 24 55.162 4.443 4.444 1 U 8.240000E+08 0.000000E+00 e 0 0 0 0 25 55.162 2.437 4.441 1 U 2.270000E+06 0.000000E+00 e 0 0 0 0 26 55.162 2.040 4.445 1 U 6.290000E+06 0.000000E+00 e 0 0 0 0 27 55.162 1.905 4.439 1 U 2.850000E+06 0.000000E+00 e 0 0 0 0 28 40.982 2.524 2.795 1 U 7.250000E+07 0.000000E+00 e 0 0 0 0 29 41.037 0.913 2.756 1 U 2.140000E+06 0.000000E+00 e 0 0 0 0 30 40.897 2.777 2.780 1 U 6.410000E+08 0.000000E+00 e 0 0 0 0 31 40.866 1.700 2.773 1 U 2.210000E+06 0.000000E+00 e 0 0 0 0 32 40.818 8.363 2.775 1 U 7.440000E+06 0.000000E+00 e 0 0 0 0 33 40.855 3.783 2.774 1 U 5.520000E+06 0.000000E+00 e 0 0 0 0 34 40.595 3.993 2.770 1 U 1.840000E+06 0.000000E+00 e 0 0 0 0 35 40.744 2.208 2.723 1 U 2.840000E+06 0.000000E+00 e 0 0 0 0 36 40.557 3.999 2.736 1 U 2.120000E+06 0.000000E+00 e 0 0 0 0 37 40.305 8.183 2.725 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 38 40.318 7.642 2.731 1 U 2.400000E+06 0.000000E+00 e 0 0 0 0 39 40.315 4.685 2.725 1 U 9.330000E+06 0.000000E+00 e 0 0 0 0 40 40.324 4.072 2.726 1 U 1.630000E+06 0.000000E+00 e 0 0 0 0 41 40.357 3.959 2.727 1 U 2.130000E+06 0.000000E+00 e 0 0 0 0 42 40.332 3.790 2.724 1 U 5.700000E+06 0.000000E+00 e 0 0 0 0 43 40.370 1.999 2.719 1 U 2.320000E+06 0.000000E+00 e 0 0 0 0 44 63.436 3.843 4.416 1 U 7.150000E+06 0.000000E+00 e 0 0 0 0 45 63.370 2.293 4.411 1 U 3.020000E+07 0.000000E+00 e 0 0 0 0 46 63.361 1.943 4.413 1 U 1.600000E+07 0.000000E+00 e 0 0 0 0 47 32.436 1.774 2.304 1 U 3.290000E+06 0.000000E+00 e 0 0 0 0 48 32.245 1.934 2.299 1 U 1.280000E+08 0.000000E+00 e 0 0 0 0 49 32.146 8.390 2.295 1 U 2.460000E+06 0.000000E+00 e 0 0 0 0 50 32.166 3.812 2.294 1 U 4.150000E+06 0.000000E+00 e 0 0 0 0 51 32.136 4.411 2.293 1 U 2.040000E+07 0.000000E+00 e 0 0 0 0 52 32.127 2.295 2.295 1 U 9.990000E+08 0.000000E+00 e 0 0 0 0 53 32.131 1.416 2.289 1 U 1.700000E+06 0.000000E+00 e 0 0 0 0 54 32.500 2.454 1.909 1 U 3.610000E+06 0.000000E+00 e 0 0 0 0 55 32.148 4.412 1.932 1 U 9.620000E+06 0.000000E+00 e 0 0 0 0 56 32.222 2.293 1.929 1 U 1.220000E+08 0.000000E+00 e 0 0 0 0 57 32.231 2.067 1.925 1 U 3.310000E+07 0.000000E+00 e 0 0 0 0 58 32.146 1.935 1.936 1 U 8.340000E+08 0.000000E+00 e 0 0 0 0 59 32.104 8.389 1.935 1 U 2.670000E+06 0.000000E+00 e 0 0 0 0 60 32.120 3.741 1.925 1 U 4.950000E+06 0.000000E+00 e 0 0 0 0 61 32.085 0.939 1.933 1 U 1.700000E+06 0.000000E+00 e 0 0 0 0 62 32.035 0.850 1.938 1 U 1.660000E+06 0.000000E+00 e 0 0 0 0 63 50.721 4.440 3.866 1 U 4.020000E+06 0.000000E+00 e 0 0 0 0 64 50.762 4.346 3.863 1 U 2.660000E+06 0.000000E+00 e 0 0 0 0 65 50.742 3.852 3.864 1 U 6.010000E+08 0.000000E+00 e 0 0 0 0 66 50.791 2.297 3.862 1 U 2.880000E+06 0.000000E+00 e 0 0 0 0 67 50.655 2.976 3.873 1 U 2.280000E+06 0.000000E+00 e 0 0 0 0 68 50.692 2.775 3.863 1 U 2.210000E+06 0.000000E+00 e 0 0 0 0 69 50.971 4.603 3.802 1 U 2.750000E+07 0.000000E+00 e 0 0 0 0 70 50.895 4.254 3.798 1 U 5.660000E+06 0.000000E+00 e 0 0 0 0 71 50.848 8.386 3.793 1 U 2.580000E+06 0.000000E+00 e 0 0 0 0 72 50.860 4.447 3.797 1 U 4.110000E+06 0.000000E+00 e 0 0 0 0 73 50.877 4.373 3.798 1 U 5.100000E+06 0.000000E+00 e 0 0 0 0 74 50.854 3.800 3.797 1 U 1.020000E+09 0.000000E+00 e 0 0 0 0 75 50.873 2.290 3.800 1 U 3.780000E+06 0.000000E+00 e 0 0 0 0 76 50.759 2.788 3.790 1 U 3.300000E+06 0.000000E+00 e 0 0 0 0 77 50.700 2.507 3.791 1 U 1.690000E+06 0.000000E+00 e 0 0 0 0 78 27.256 3.790 1.812 1 U 1.640000E+06 0.000000E+00 e 0 0 0 0 79 27.057 1.047 1.833 1 U 8.060000E+06 0.000000E+00 e 0 0 0 0 80 27.171 2.003 1.641 1 U 1.020000E+07 0.000000E+00 e 0 0 0 0 81 27.168 8.384 1.638 1 U 3.710000E+06 0.000000E+00 e 0 0 0 0 82 27.099 1.898 1.639 1 U 9.610000E+06 0.000000E+00 e 0 0 0 0 83 27.079 1.638 1.639 1 U 7.470000E+08 0.000000E+00 e 0 0 0 0 84 26.986 8.130 1.638 1 U 6.370000E+06 0.000000E+00 e 0 0 0 0 85 27.024 4.279 1.637 1 U 4.160000E+06 0.000000E+00 e 0 0 0 0 86 27.054 1.424 1.639 1 U 2.020000E+06 0.000000E+00 e 0 0 0 0 87 27.063 0.863 1.639 1 U 1.890000E+07 0.000000E+00 e 0 0 0 0 88 26.968 1.381 1.638 1 U 4.260000E+06 0.000000E+00 e 0 0 0 0 89 55.162 8.386 4.350 1 U 5.440000E+06 0.000000E+00 e 0 0 0 0 90 55.285 2.745 4.348 1 U 2.200000E+06 0.000000E+00 e 0 0 0 0 91 55.224 1.701 4.346 1 U 4.140000E+06 0.000000E+00 e 0 0 0 0 92 55.162 1.587 4.349 1 U 1.320000E+07 0.000000E+00 e 0 0 0 0 93 55.162 0.872 4.348 1 U 1.180000E+07 0.000000E+00 e 0 0 0 0 94 42.192 1.969 1.702 1 U 5.770000E+06 0.000000E+00 e 0 0 0 0 95 42.084 2.190 1.731 1 U 2.160000E+06 0.000000E+00 e 0 0 0 0 96 42.138 1.974 1.709 1 U 5.810000E+06 0.000000E+00 e 0 0 0 0 97 42.151 1.252 1.723 1 U 1.590000E+06 0.000000E+00 e 0 0 0 0 98 42.039 8.389 1.723 1 U 6.640000E+06 0.000000E+00 e 0 0 0 0 99 42.058 7.984 1.717 1 U 1.700000E+06 0.000000E+00 e 0 0 0 0 100 42.041 1.719 1.721 1 U 5.090000E+08 0.000000E+00 e 0 0 0 0 101 41.994 1.576 1.714 1 U 1.300000E+08 0.000000E+00 e 0 0 0 0 102 42.028 1.053 1.713 1 U 1.780000E+06 0.000000E+00 e 0 0 0 0 103 41.914 8.127 1.703 1 U 9.370000E+06 0.000000E+00 e 0 0 0 0 104 41.971 4.281 1.702 1 U 6.710000E+06 0.000000E+00 e 0 0 0 0 105 41.941 2.290 1.714 1 U 1.650000E+06 0.000000E+00 e 0 0 0 0 106 41.832 0.909 1.708 1 U 1.910000E+07 0.000000E+00 e 0 0 0 0 107 42.036 1.701 1.576 1 U 1.260000E+08 0.000000E+00 e 0 0 0 0 108 41.941 4.279 1.560 1 U 9.790000E+06 0.000000E+00 e 0 0 0 0 109 41.875 8.134 1.559 1 U 6.030000E+06 0.000000E+00 e 0 0 0 0 110 41.860 0.900 1.565 1 U 2.100000E+07 0.000000E+00 e 0 0 0 0 111 41.724 1.205 1.567 1 U 1.940000E+06 0.000000E+00 e 0 0 0 0 112 41.649 2.033 1.565 1 U 1.840000E+07 0.000000E+00 e 0 0 0 0 113 25.068 8.383 0.935 1 U 1.400000E+06 0.000000E+00 e 0 0 0 0 114 24.951 7.988 0.932 1 U 1.960000E+06 0.000000E+00 e 0 0 0 0 115 24.930 2.328 0.924 1 U 3.150000E+06 0.000000E+00 e 0 0 0 0 116 24.969 2.122 0.927 1 U 2.710000E+06 0.000000E+00 e 0 0 0 0 117 24.985 2.024 0.925 1 U 4.120000E+06 0.000000E+00 e 0 0 0 0 118 24.929 1.691 0.913 1 U 1.960000E+07 0.000000E+00 e 0 0 0 0 119 24.987 1.509 0.928 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 120 24.979 0.932 0.933 1 U 3.890000E+09 0.000000E+00 e 0 0 0 0 121 24.871 8.138 0.910 1 U 2.920000E+06 0.000000E+00 e 0 0 0 0 122 24.908 3.904 0.917 1 U 1.500000E+06 0.000000E+00 e 0 0 0 0 123 24.849 1.605 0.916 1 U 2.080000E+07 0.000000E+00 e 0 0 0 0 124 24.818 2.849 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3.740000E+06 0.000000E+00 e 0 0 0 0 1025 120.929 7.687 7.537 1 U 1.450000E+06 0.000000E+00 e 0 0 0 0 1026 120.941 7.394 7.533 1 U 1.590000E+06 0.000000E+00 e 0 0 0 0 1027 120.931 3.303 7.541 1 U 4.060000E+06 0.000000E+00 e 0 0 0 0 1028 124.563 4.207 7.055 1 U 1.500000E+06 0.000000E+00 e 0 0 0 0 1029 124.454 2.101 7.051 1 U 3.100000E+06 0.000000E+00 e 0 0 0 0 1030 124.474 1.463 7.057 1 U 3.590000E+06 0.000000E+00 e 0 0 0 0 1031 124.401 2.000 7.073 1 U 1.410000E+06 0.000000E+00 e 0 0 0 0 1032 124.284 4.165 7.044 1 U 1.380000E+06 0.000000E+00 e 0 0 0 0 1033 124.314 1.992 7.051 1 U 1.490000E+06 0.000000E+00 e 0 0 0 0 1034 113.705 7.049 7.591 1 U 4.880000E+06 0.000000E+00 e 0 0 0 0 1035 113.713 4.223 7.593 1 U 3.060000E+06 0.000000E+00 e 0 0 0 0 1036 113.726 2.587 7.593 1 U 7.050000E+06 0.000000E+00 e 0 0 0 0 1037 113.593 2.089 7.603 1 U 1.710000E+06 0.000000E+00 e 0 0 0 0 1038 120.954 3.291 6.634 1 U 1.360000E+06 0.000000E+00 e 0 0 0 0 1039 120.683 7.507 6.636 1 U 1.760000E+06 0.000000E+00 e 0 0 0 0 1040 120.688 3.118 6.635 1 U 1.790000E+06 0.000000E+00 e 0 0 0 0 1041 120.647 -0.538 6.635 1 U 2.670000E+06 0.000000E+00 e 0 0 0 0 1042 132.671 1.301 7.034 1 U 2.140000E+06 0.000000E+00 e 0 0 0 0 1043 118.277 4.208 6.777 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 1044 118.205 7.025 6.779 1 U 8.590000E+06 0.000000E+00 e 0 0 0 0 1045 118.115 0.729 6.771 1 U 2.150000E+06 0.000000E+00 e 0 0 0 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 . . C 13 C-aliphatic . aliased 5133.470 Hz . . . 43.064 . . 30765 2 2 . . H 1 H . . 13586.957 Hz . . . 4.780 . . 30765 2 3 . . H 1 H . . 11235.955 Hz . . . 4.780 . . 30765 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 14 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic' _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 # Number of peaks 500 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #SPECTRUM C13NOESY C H HC 1 32.960 2.042 2.042 1 U 7.400000E+07 0.000000E+00 e 0 0 0 0 2 32.896 2.487 1.919 1 U 3.160000E+06 0.000000E+00 e 0 0 0 0 3 32.938 2.043 1.917 1 U 2.730000E+07 0.000000E+00 e 0 0 0 0 4 32.009 2.006 2.498 1 U 3.800000E+06 0.000000E+00 e 0 0 0 0 5 31.886 1.920 2.505 1 U 4.930000E+06 0.000000E+00 e 0 0 0 0 6 31.806 2.487 2.507 1 U 9.750000E+07 0.000000E+00 e 0 0 0 0 7 31.793 2.447 2.431 1 U 9.610000E+07 0.000000E+00 e 0 0 0 0 8 31.845 2.025 2.439 1 U 3.740000E+06 0.000000E+00 e 0 0 0 0 9 31.743 1.918 2.435 1 U 4.760000E+06 0.000000E+00 e 0 0 0 0 10 55.109 8.309 4.447 1 U 5.490000E+06 0.000000E+00 e 0 0 0 0 11 55.147 4.448 4.447 1 U 4.720000E+08 0.000000E+00 e 0 0 0 0 12 55.189 1.921 4.442 1 U 3.560000E+06 0.000000E+00 e 0 0 0 0 13 55.045 2.039 4.449 1 U 4.230000E+06 0.000000E+00 e 0 0 0 0 14 40.888 8.349 2.781 1 U 2.420000E+06 0.000000E+00 e 0 0 0 0 15 40.949 2.775 2.777 1 U 1.670000E+08 0.000000E+00 e 0 0 0 0 16 40.740 2.526 2.780 1 U 3.070000E+07 0.000000E+00 e 0 0 0 0 17 40.724 4.539 2.779 1 U 4.570000E+06 0.000000E+00 e 0 0 0 0 18 40.773 8.336 2.749 1 U 1.960000E+06 0.000000E+00 e 0 0 0 0 19 40.365 4.680 2.747 1 U 2.230000E+06 0.000000E+00 e 0 0 0 0 20 63.344 8.399 4.415 1 U 2.520000E+07 0.000000E+00 e 0 0 0 0 21 63.292 2.295 4.414 1 U 3.080000E+07 0.000000E+00 e 0 0 0 0 22 63.255 1.943 4.417 1 U 1.860000E+07 0.000000E+00 e 0 0 0 0 23 32.165 1.936 2.292 1 U 5.100000E+07 0.000000E+00 e 0 0 0 0 24 32.079 2.297 2.294 1 U 1.750000E+08 0.000000E+00 e 0 0 0 0 25 32.118 2.444 1.929 1 U 2.000000E+06 0.000000E+00 e 0 0 0 0 26 32.219 1.664 1.920 1 U 1.960000E+06 0.000000E+00 e 0 0 0 0 27 32.037 2.297 1.928 1 U 4.590000E+07 0.000000E+00 e 0 0 0 0 28 32.087 1.935 1.934 1 U 1.420000E+08 0.000000E+00 e 0 0 0 0 29 50.692 3.852 3.864 1 U 2.800000E+08 0.000000E+00 e 0 0 0 0 30 50.932 4.608 3.805 1 U 1.500000E+07 0.000000E+00 e 0 0 0 0 31 50.895 2.292 3.801 1 U 2.510000E+06 0.000000E+00 e 0 0 0 0 32 50.799 3.802 3.797 1 U 4.720000E+08 0.000000E+00 e 0 0 0 0 33 50.805 2.286 3.793 1 U 2.520000E+06 0.000000E+00 e 0 0 0 0 34 50.808 2.016 3.797 1 U 1.490000E+07 0.000000E+00 e 0 0 0 0 35 50.698 4.442 3.784 1 U 2.210000E+06 0.000000E+00 e 0 0 0 0 36 50.699 2.794 3.792 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 37 27.244 0.908 1.834 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 38 27.130 1.827 1.835 1 U 1.210000E+07 0.000000E+00 e 0 0 0 0 39 27.037 3.237 1.849 1 U 2.160000E+06 0.000000E+00 e 0 0 0 0 40 27.283 0.890 1.645 1 U 2.820000E+06 0.000000E+00 e 0 0 0 0 41 26.990 1.638 1.645 1 U 7.810000E+07 0.000000E+00 e 0 0 0 0 42 55.464 1.728 4.346 1 U 2.450000E+06 0.000000E+00 e 0 0 0 0 43 55.249 8.387 4.352 1 U 3.550000E+06 0.000000E+00 e 0 0 0 0 44 55.232 0.877 4.351 1 U 7.780000E+06 0.000000E+00 e 0 0 0 0 45 55.143 1.588 4.352 1 U 7.610000E+06 0.000000E+00 e 0 0 0 0 46 42.258 1.967 1.707 1 U 2.790000E+06 0.000000E+00 e 0 0 0 0 47 42.177 8.375 1.716 1 U 2.340000E+06 0.000000E+00 e 0 0 0 0 48 42.042 1.717 1.721 1 U 1.270000E+08 0.000000E+00 e 0 0 0 0 49 42.087 1.580 1.724 1 U 8.600000E+07 0.000000E+00 e 0 0 0 0 50 41.980 0.893 1.712 1 U 5.880000E+06 0.000000E+00 e 0 0 0 0 51 41.925 8.116 1.711 1 U 3.240000E+06 0.000000E+00 e 0 0 0 0 52 41.968 4.284 1.707 1 U 3.540000E+06 0.000000E+00 e 0 0 0 0 53 41.947 8.104 1.555 1 U 2.520000E+06 0.000000E+00 e 0 0 0 0 54 41.889 0.902 1.568 1 U 5.920000E+06 0.000000E+00 e 0 0 0 0 55 41.819 4.268 1.561 1 U 2.740000E+06 0.000000E+00 e 0 0 0 0 56 41.754 2.043 1.575 1 U 4.050000E+06 0.000000E+00 e 0 0 0 0 57 24.910 0.929 0.935 1 U 3.350000E+08 0.000000E+00 e 0 0 0 0 58 24.787 1.698 0.941 1 U 2.680000E+06 0.000000E+00 e 0 0 0 0 59 24.750 1.678 0.919 1 U 2.440000E+06 0.000000E+00 e 0 0 0 0 60 24.826 1.613 0.932 1 U 3.000000E+06 0.000000E+00 e 0 0 0 0 61 23.485 1.639 0.847 1 U 3.060000E+06 0.000000E+00 e 0 0 0 0 62 23.364 0.862 0.863 1 U 2.710000E+08 0.000000E+00 e 0 0 0 0 63 27.118 3.813 2.034 1 U 2.960000E+06 0.000000E+00 e 0 0 0 0 64 59.627 7.986 4.603 1 U 3.220000E+06 0.000000E+00 e 0 0 0 0 65 59.612 4.214 4.603 1 U 7.980000E+06 0.000000E+00 e 0 0 0 0 66 59.621 3.793 4.605 1 U 2.330000E+07 0.000000E+00 e 0 0 0 0 67 59.598 1.243 4.604 1 U 7.320000E+06 0.000000E+00 e 0 0 0 0 68 31.877 4.415 1.933 1 U 5.650000E+06 0.000000E+00 e 0 0 0 0 69 27.134 1.749 1.785 1 U 1.360000E+07 0.000000E+00 e 0 0 0 0 70 27.137 1.951 1.715 1 U 2.050000E+06 0.000000E+00 e 0 0 0 0 71 27.121 1.752 1.725 1 U 1.300000E+07 0.000000E+00 e 0 0 0 0 72 27.055 3.220 1.720 1 U 2.410000E+06 0.000000E+00 e 0 0 0 0 73 54.450 8.307 4.545 1 U 6.420000E+06 0.000000E+00 e 0 0 0 0 74 41.358 2.685 2.704 1 U 2.760000E+08 0.000000E+00 e 0 0 0 0 75 41.345 8.379 2.709 1 U 3.050000E+06 0.000000E+00 e 0 0 0 0 76 41.295 4.561 2.705 1 U 7.260000E+06 0.000000E+00 e 0 0 0 0 77 41.502 1.640 2.638 1 U 3.210000E+06 0.000000E+00 e 0 0 0 0 78 41.586 1.089 2.644 1 U 2.550000E+06 0.000000E+00 e 0 0 0 0 79 41.370 2.675 2.645 1 U 2.070000E+08 0.000000E+00 e 0 0 0 0 80 41.457 1.381 2.647 1 U 7.250000E+06 0.000000E+00 e 0 0 0 0 81 52.784 1.422 4.336 1 U 1.540000E+07 0.000000E+00 e 0 0 0 0 82 52.672 4.330 4.330 1 U 5.750000E+08 0.000000E+00 e 0 0 0 0 83 52.541 8.323 4.327 1 U 6.700000E+06 0.000000E+00 e 0 0 0 0 84 52.575 4.326 4.325 1 U 5.710000E+08 0.000000E+00 e 0 0 0 0 85 19.037 4.327 1.433 1 U 2.530000E+06 0.000000E+00 e 0 0 0 0 86 19.083 1.403 1.438 1 U 6.590000E+07 0.000000E+00 e 0 0 0 0 87 59.223 8.342 4.367 1 U 7.190000E+06 0.000000E+00 e 0 0 0 0 88 59.173 4.370 4.366 1 U 4.180000E+08 0.000000E+00 e 0 0 0 0 89 59.198 0.953 4.365 1 U 2.570000E+06 0.000000E+00 e 0 0 0 0 90 59.062 3.906 4.367 1 U 1.900000E+07 0.000000E+00 e 0 0 0 0 91 63.758 8.345 3.925 1 U 5.050000E+06 0.000000E+00 e 0 0 0 0 92 63.608 8.071 3.921 1 U 3.520000E+06 0.000000E+00 e 0 0 0 0 93 63.692 4.405 3.922 1 U 2.970000E+07 0.000000E+00 e 0 0 0 0 94 63.705 3.903 3.920 1 U 1.450000E+09 0.000000E+00 e 0 0 0 0 95 63.558 0.937 3.930 1 U 2.860000E+06 0.000000E+00 e 0 0 0 0 96 64.036 4.210 3.860 1 U 5.970000E+06 0.000000E+00 e 0 0 0 0 97 63.928 3.861 3.863 1 U 1.340000E+09 0.000000E+00 e 0 0 0 0 98 63.621 8.243 3.888 1 U 4.320000E+06 0.000000E+00 e 0 0 0 0 99 63.593 8.079 3.884 1 U 3.860000E+06 0.000000E+00 e 0 0 0 0 100 63.693 4.407 3.886 1 U 3.310000E+07 0.000000E+00 e 0 0 0 0 101 63.691 3.903 3.889 1 U 1.630000E+09 0.000000E+00 e 0 0 0 0 102 63.607 2.128 3.891 1 U 2.590000E+06 0.000000E+00 e 0 0 0 0 103 63.581 0.937 3.889 1 U 3.740000E+06 0.000000E+00 e 0 0 0 0 104 56.976 3.952 4.321 1 U 2.160000E+06 0.000000E+00 e 0 0 0 0 105 57.021 2.782 4.315 1 U 2.740000E+06 0.000000E+00 e 0 0 0 0 106 56.856 8.235 4.315 1 U 4.910000E+06 0.000000E+00 e 0 0 0 0 107 56.897 2.272 4.314 1 U 5.080000E+06 0.000000E+00 e 0 0 0 0 108 56.835 6.927 4.309 1 U 2.100000E+06 0.000000E+00 e 0 0 0 0 109 30.213 2.266 2.099 1 U 9.200000E+06 0.000000E+00 e 0 0 0 0 110 30.215 1.653 2.120 1 U 2.310000E+06 0.000000E+00 e 0 0 0 0 111 30.005 1.995 2.107 1 U 3.510000E+07 0.000000E+00 e 0 0 0 0 112 29.926 2.124 2.128 1 U 4.850000E+07 0.000000E+00 e 0 0 0 0 113 29.806 2.132 2.135 1 U 4.850000E+07 0.000000E+00 e 0 0 0 0 114 30.225 2.275 2.010 1 U 6.070000E+06 0.000000E+00 e 0 0 0 0 115 30.124 2.277 1.989 1 U 6.290000E+06 0.000000E+00 e 0 0 0 0 116 30.120 1.992 1.989 1 U 7.340000E+07 0.000000E+00 e 0 0 0 0 117 30.211 1.719 1.979 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 118 29.952 2.128 1.996 1 U 2.440000E+07 0.000000E+00 e 0 0 0 0 119 29.937 1.660 2.010 1 U 2.220000E+06 0.000000E+00 e 0 0 0 0 120 36.255 2.279 2.307 1 U 1.400000E+08 0.000000E+00 e 0 0 0 0 121 36.263 2.271 2.263 1 U 2.300000E+08 0.000000E+00 e 0 0 0 0 122 36.132 1.901 2.247 1 U 2.270000E+06 0.000000E+00 e 0 0 0 0 123 58.821 8.069 4.445 1 U 8.220000E+06 0.000000E+00 e 0 0 0 0 124 58.764 4.444 4.443 1 U 4.310000E+08 0.000000E+00 e 0 0 0 0 125 58.702 8.237 4.443 1 U 3.190000E+06 0.000000E+00 e 0 0 0 0 126 63.344 8.336 4.050 1 U 4.680000E+06 0.000000E+00 e 0 0 0 0 127 63.217 4.416 4.052 1 U 9.760000E+06 0.000000E+00 e 0 0 0 0 128 63.274 2.123 4.049 1 U 8.710000E+06 0.000000E+00 e 0 0 0 0 129 63.105 0.940 4.048 1 U 1.970000E+07 0.000000E+00 e 0 0 0 0 130 62.900 2.752 4.049 1 U 2.540000E+06 0.000000E+00 e 0 0 0 0 131 32.121 0.948 2.128 1 U 5.170000E+06 0.000000E+00 e 0 0 0 0 132 38.609 7.628 2.828 1 U 2.520000E+06 0.000000E+00 e 0 0 0 0 133 38.662 4.651 2.815 1 U 5.320000E+06 0.000000E+00 e 0 0 0 0 134 38.636 2.810 2.831 1 U 1.480000E+08 0.000000E+00 e 0 0 0 0 135 38.614 2.814 2.813 1 U 1.500000E+08 0.000000E+00 e 0 0 0 0 136 38.646 2.799 2.761 1 U 1.020000E+08 0.000000E+00 e 0 0 0 0 137 38.598 4.651 2.766 1 U 4.070000E+06 0.000000E+00 e 0 0 0 0 138 62.662 4.629 4.045 1 U 2.470000E+06 0.000000E+00 e 0 0 0 0 139 62.663 2.818 4.047 1 U 2.420000E+06 0.000000E+00 e 0 0 0 0 140 62.366 8.132 4.048 1 U 1.090000E+07 0.000000E+00 e 0 0 0 0 141 62.443 1.919 4.046 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 142 62.444 0.893 4.047 1 U 1.710000E+07 0.000000E+00 e 0 0 0 0 143 38.509 1.505 1.889 1 U 3.430000E+06 0.000000E+00 e 0 0 0 0 144 38.409 8.060 1.889 1 U 2.970000E+06 0.000000E+00 e 0 0 0 0 145 38.244 8.020 1.909 1 U 3.620000E+06 0.000000E+00 e 0 0 0 0 146 38.231 4.049 1.918 1 U 4.130000E+06 0.000000E+00 e 0 0 0 0 147 38.322 1.904 1.910 1 U 1.130000E+08 0.000000E+00 e 0 0 0 0 148 38.338 1.500 1.905 1 U 3.270000E+06 0.000000E+00 e 0 0 0 0 149 38.329 0.885 1.914 1 U 7.030000E+06 0.000000E+00 e 0 0 0 0 150 13.234 0.861 0.869 1 U 5.510000E+07 0.000000E+00 e 0 0 0 0 151 27.554 0.902 1.492 1 U 2.570000E+06 0.000000E+00 e 0 0 0 0 152 27.649 0.891 1.203 1 U 3.010000E+06 0.000000E+00 e 0 0 0 0 153 17.844 1.449 0.907 1 U 2.240000E+06 0.000000E+00 e 0 0 0 0 154 17.477 1.472 0.906 1 U 2.200000E+06 0.000000E+00 e 0 0 0 0 155 17.425 0.911 0.912 1 U 1.550000E+08 0.000000E+00 e 0 0 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56.378 3.135 4.644 1 U 4.920000E+06 0.000000E+00 e 0 0 0 0 409 31.994 4.488 1.970 1 U 3.390000E+06 0.000000E+00 e 0 0 0 0 410 27.097 3.143 1.755 1 U 1.940000E+06 0.000000E+00 e 0 0 0 0 411 32.253 4.253 1.876 1 U 6.110000E+06 0.000000E+00 e 0 0 0 0 412 36.913 2.760 2.448 1 U 2.170000E+06 0.000000E+00 e 0 0 0 0 413 29.888 2.760 2.890 1 U 2.390000E+06 0.000000E+00 e 0 0 0 0 414 29.565 8.070 2.290 1 U 2.120000E+06 0.000000E+00 e 0 0 0 0 415 29.816 2.191 1.697 1 U 2.390000E+06 0.000000E+00 e 0 0 0 0 416 23.607 7.510 0.699 1 U 2.120000E+06 0.000000E+00 e 0 0 0 0 417 43.273 4.122 1.526 1 U 2.890000E+06 0.000000E+00 e 0 0 0 0 418 14.733 3.910 0.768 1 U 1.990000E+06 0.000000E+00 e 0 0 0 0 419 17.956 4.778 0.979 1 U 3.570000E+06 0.000000E+00 e 0 0 0 0 420 62.474 7.024 3.619 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 421 58.821 4.130 3.856 1 U 2.660000E+06 0.000000E+00 e 0 0 0 0 422 38.887 6.630 0.558 1 U 7.430000E+06 0.000000E+00 e 0 0 0 0 423 24.253 2.181 1.014 1 U 6.720000E+06 0.000000E+00 e 0 0 0 0 424 17.728 7.660 1.511 1 U 2.040000E+06 0.000000E+00 e 0 0 0 0 425 36.915 0.969 2.587 1 U 2.270000E+06 0.000000E+00 e 0 0 0 0 426 43.872 2.901 3.087 1 U 2.180000E+06 0.000000E+00 e 0 0 0 0 427 27.159 1.309 1.852 1 U 3.390000E+06 0.000000E+00 e 0 0 0 0 428 21.548 3.055 1.234 1 U 1.500000E+06 0.000000E+00 e 0 0 0 0 429 27.144 3.218 1.723 1 U 1.400000E+07 0.000000E+00 e 0 0 0 0 430 41.464 4.043 2.697 1 U 2.560000E+06 0.000000E+00 e 0 0 0 0 431 41.382 2.151 2.698 1 U 2.640000E+06 0.000000E+00 e 0 0 0 0 432 41.438 4.090 2.646 1 U 2.200000E+06 0.000000E+00 e 0 0 0 0 433 63.839 4.684 3.884 1 U 4.760000E+06 0.000000E+00 e 0 0 0 0 434 27.498 3.206 1.474 1 U 1.410000E+06 0.000000E+00 e 0 0 0 0 435 28.956 3.162 1.652 1 U 1.670000E+06 0.000000E+00 e 0 0 0 0 436 29.504 4.752 2.018 1 U 1.850000E+06 0.000000E+00 e 0 0 0 0 437 29.340 1.667 3.322 1 U 2.610000E+06 0.000000E+00 e 0 0 0 0 438 29.209 1.643 3.319 1 U 2.230000E+06 0.000000E+00 e 0 0 0 0 439 29.554 4.392 3.255 1 U 1.570000E+06 0.000000E+00 e 0 0 0 0 440 58.326 1.689 4.393 1 U 1.890000E+06 0.000000E+00 e 0 0 0 0 441 55.437 8.088 4.535 1 U 2.940000E+06 0.000000E+00 e 0 0 0 0 442 55.531 1.678 4.564 1 U 3.180000E+06 0.000000E+00 e 0 0 0 0 443 55.526 0.905 4.557 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 444 55.412 8.087 4.566 1 U 2.660000E+06 0.000000E+00 e 0 0 0 0 445 55.468 0.903 4.564 1 U 2.280000E+06 0.000000E+00 e 0 0 0 0 446 58.516 2.720 4.106 1 U 2.130000E+06 0.000000E+00 e 0 0 0 0 447 32.797 4.510 1.726 1 U 1.630000E+06 0.000000E+00 e 0 0 0 0 448 27.419 2.152 1.479 1 U 2.140000E+06 0.000000E+00 e 0 0 0 0 449 56.600 10.552 4.326 1 U 2.740000E+06 0.000000E+00 e 0 0 0 0 450 42.619 4.563 1.636 1 U 1.660000E+06 0.000000E+00 e 0 0 0 0 451 24.437 2.200 0.887 1 U 1.850000E+06 0.000000E+00 e 0 0 0 0 452 24.206 8.241 0.897 1 U 1.350000E+06 0.000000E+00 e 0 0 0 0 453 24.255 4.578 0.885 1 U 3.170000E+06 0.000000E+00 e 0 0 0 0 454 24.225 2.939 0.886 1 U 3.680000E+06 0.000000E+00 e 0 0 0 0 455 28.393 4.005 2.221 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 456 34.056 2.924 2.562 1 U 1.600000E+06 0.000000E+00 e 0 0 0 0 457 34.009 2.926 2.567 1 U 1.590000E+06 0.000000E+00 e 0 0 0 0 458 33.926 2.721 2.567 1 U 6.730000E+06 0.000000E+00 e 0 0 0 0 459 33.850 4.012 2.431 1 U 7.160000E+06 0.000000E+00 e 0 0 0 0 460 59.108 3.876 4.028 1 U 5.020000E+06 0.000000E+00 e 0 0 0 0 461 41.477 4.088 2.682 1 U 2.720000E+06 0.000000E+00 e 0 0 0 0 462 23.355 0.714 1.081 1 U 5.430000E+06 0.000000E+00 e 0 0 0 0 463 28.956 4.322 3.122 1 U 1.650000E+06 0.000000E+00 e 0 0 0 0 464 22.109 7.981 0.854 1 U 1.840000E+06 0.000000E+00 e 0 0 0 0 465 22.168 7.793 0.853 1 U 2.530000E+06 0.000000E+00 e 0 0 0 0 466 22.112 4.273 0.849 1 U 6.070000E+06 0.000000E+00 e 0 0 0 0 467 22.096 2.786 0.810 1 U 1.470000E+06 0.000000E+00 e 0 0 0 0 468 22.057 1.588 0.813 1 U 7.320000E+06 0.000000E+00 e 0 0 0 0 469 59.841 2.432 4.007 1 U 6.410000E+06 0.000000E+00 e 0 0 0 0 470 26.570 3.002 1.719 1 U 1.810000E+06 0.000000E+00 e 0 0 0 0 471 31.933 1.314 2.187 1 U 2.310000E+06 0.000000E+00 e 0 0 0 0 472 31.829 1.823 2.191 1 U 1.670000E+06 0.000000E+00 e 0 0 0 0 473 22.012 2.893 0.956 1 U 6.320000E+06 0.000000E+00 e 0 0 0 0 474 39.982 1.022 3.421 1 U 3.130000E+06 0.000000E+00 e 0 0 0 0 475 57.126 6.792 4.026 1 U 2.020000E+06 0.000000E+00 e 0 0 0 0 476 57.081 7.029 4.025 1 U 2.890000E+06 0.000000E+00 e 0 0 0 0 477 22.473 7.412 1.056 1 U 1.390000E+06 0.000000E+00 e 0 0 0 0 478 22.458 2.428 1.036 1 U 1.450000E+06 0.000000E+00 e 0 0 0 0 479 22.245 3.445 1.044 1 U 2.890000E+06 0.000000E+00 e 0 0 0 0 480 27.411 1.195 1.719 1 U 3.160000E+06 0.000000E+00 e 0 0 0 0 481 40.321 3.967 2.838 1 U 1.750000E+06 0.000000E+00 e 0 0 0 0 482 56.745 7.893 3.975 1 U 1.560000E+06 0.000000E+00 e 0 0 0 0 483 28.773 4.120 1.838 1 U 2.010000E+06 0.000000E+00 e 0 0 0 0 484 43.044 3.969 3.017 1 U 6.890000E+06 0.000000E+00 e 0 0 0 0 485 43.073 1.400 3.014 1 U 1.990000E+06 0.000000E+00 e 0 0 0 0 486 61.251 7.899 4.131 1 U 3.100000E+07 0.000000E+00 e 0 0 0 0 487 124.263 0.939 6.933 1 U 1.570000E+06 0.000000E+00 e 0 0 0 0 488 124.455 0.557 7.055 1 U 1.400000E+06 0.000000E+00 e 0 0 0 0 489 27.339 1.484 1.733 1 U 2.400000E+06 0.000000E+00 e 0 0 0 0 490 28.251 2.522 2.172 1 U 1.970000E+06 0.000000E+00 e 0 0 0 0 491 59.170 2.682 4.018 1 U 2.000000E+06 0.000000E+00 e 0 0 0 0 492 59.631 7.484 4.024 1 U 2.570000E+06 0.000000E+00 e 0 0 0 0 493 56.987 1.049 4.028 1 U 1.410000E+07 0.000000E+00 e 0 0 0 0 494 43.314 4.081 3.074 1 U 2.070000E+06 0.000000E+00 e 0 0 0 0 495 61.250 7.903 4.133 1 U 2.630000E+07 0.000000E+00 e 0 0 0 0 496 127.196 7.137 7.461 1 U 1.990000E+06 0.000000E+00 e 0 0 0 0 497 127.087 4.333 7.470 1 U 1.840000E+07 0.000000E+00 e 0 0 0 0 498 127.061 1.071 7.472 1 U 4.350000E+06 0.000000E+00 e 0 0 0 0 499 113.637 0.578 7.597 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 500 118.200 0.730 6.780 1 U 3.830000E+06 0.000000E+00 e 0 0 0 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 . . C 13 C-aromatic . aliased 6839.945 Hz . . . 126.000 . . 30765 3 2 . . H 1 H . . 13586.957 Hz . . . 4.780 . . 30765 3 3 . . H 1 H . . 11235.955 Hz . . . 4.780 . . 30765 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 4 _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 20 _Spectral_peak_list.Experiment_name '3D 1H-15N 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 # Number of peaks 661 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 121.849 4.461 8.338 1 U 6.580000E+06 0.000000E+00 e 0 0 0 0 2 121.592 8.342 8.341 1 U 4.760000E+07 0.000000E+00 e 0 0 0 0 3 112.979 3.031 7.597 1 U 5.910000E+06 0.000000E+00 e 0 0 0 0 4 112.966 2.691 7.599 1 U 1.170000E+07 0.000000E+00 e 0 0 0 0 5 112.715 8.376 7.604 1 U 2.100000E+06 0.000000E+00 e 0 0 0 0 6 112.749 6.927 7.606 1 U 2.750000E+08 0.000000E+00 e 0 0 0 0 7 113.022 3.016 6.950 1 U 3.890000E+06 0.000000E+00 e 0 0 0 0 8 112.870 7.608 6.943 1 U 1.860000E+08 0.000000E+00 e 0 0 0 0 9 112.857 4.775 6.944 1 U 7.190000E+07 0.000000E+00 e 0 0 0 0 10 112.793 8.314 6.951 1 U 2.000000E+06 0.000000E+00 e 0 0 0 0 11 112.802 6.945 6.943 1 U 4.910000E+08 0.000000E+00 e 0 0 0 0 12 116.445 4.776 8.383 1 U 1.050000E+08 0.000000E+00 e 0 0 0 0 13 125.495 3.889 8.278 1 U 1.910000E+06 0.000000E+00 e 0 0 0 0 14 125.421 8.281 8.279 1 U 3.740000E+07 0.000000E+00 e 0 0 0 0 15 125.433 4.349 8.278 1 U 8.730000E+06 0.000000E+00 e 0 0 0 0 16 114.402 4.360 8.143 1 U 5.890000E+06 0.000000E+00 e 0 0 0 0 17 114.383 3.881 8.138 1 U 2.840000E+06 0.000000E+00 e 0 0 0 0 18 123.050 1.772 8.213 1 U 2.150000E+06 0.000000E+00 e 0 0 0 0 19 122.850 4.372 8.219 1 U 4.080000E+06 0.000000E+00 e 0 0 0 0 20 112.418 7.613 6.897 1 U 1.510000E+08 0.000000E+00 e 0 0 0 0 21 112.224 7.626 6.894 1 U 1.450000E+08 0.000000E+00 e 0 0 0 0 22 112.654 7.608 7.606 1 U 5.840000E+08 0.000000E+00 e 0 0 0 0 23 112.595 1.414 7.615 1 U 2.030000E+06 0.000000E+00 e 0 0 0 0 24 112.553 7.095 7.609 1 U 6.480000E+06 0.000000E+00 e 0 0 0 0 25 112.581 2.798 7.608 1 U 8.160000E+06 0.000000E+00 e 0 0 0 0 26 112.444 1.430 7.615 1 U 2.160000E+06 0.000000E+00 e 0 0 0 0 27 116.761 8.543 8.274 1 U 3.610000E+06 0.000000E+00 e 0 0 0 0 28 116.745 8.275 8.273 1 U 1.170000E+08 0.000000E+00 e 0 0 0 0 29 116.747 7.640 8.272 1 U 1.540000E+07 0.000000E+00 e 0 0 0 0 30 116.743 7.043 8.272 1 U 1.830000E+06 0.000000E+00 e 0 0 0 0 31 116.756 1.291 8.272 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 32 116.790 1.025 8.277 1 U 1.990000E+06 0.000000E+00 e 0 0 0 0 33 116.736 4.480 8.272 1 U 2.520000E+07 0.000000E+00 e 0 0 0 0 34 116.718 4.221 8.274 1 U 1.040000E+07 0.000000E+00 e 0 0 0 0 35 116.732 3.885 8.272 1 U 1.590000E+07 0.000000E+00 e 0 0 0 0 36 116.738 2.520 8.271 1 U 4.740000E+06 0.000000E+00 e 0 0 0 0 37 116.694 1.972 8.272 1 U 6.750000E+06 0.000000E+00 e 0 0 0 0 38 116.706 1.674 8.271 1 U 2.440000E+06 0.000000E+00 e 0 0 0 0 39 125.859 3.911 8.313 1 U 2.500000E+06 0.000000E+00 e 0 0 0 0 40 125.716 8.306 8.305 1 U 2.810000E+07 0.000000E+00 e 0 0 0 0 41 125.761 4.378 8.305 1 U 1.070000E+07 0.000000E+00 e 0 0 0 0 42 125.782 1.407 8.305 1 U 1.160000E+07 0.000000E+00 e 0 0 0 0 43 119.290 3.905 8.009 1 U 2.670000E+06 0.000000E+00 e 0 0 0 0 44 119.159 1.896 8.008 1 U 2.460000E+07 0.000000E+00 e 0 0 0 0 45 119.154 1.439 8.007 1 U 1.500000E+07 0.000000E+00 e 0 0 0 0 46 119.145 8.306 8.008 1 U 8.160000E+06 0.000000E+00 e 0 0 0 0 47 119.134 4.353 8.007 1 U 3.120000E+07 0.000000E+00 e 0 0 0 0 48 119.148 0.908 8.008 1 U 1.020000E+07 0.000000E+00 e 0 0 0 0 49 119.139 8.275 8.271 1 U 3.060000E+07 0.000000E+00 e 0 0 0 0 50 119.136 4.361 8.273 1 U 2.290000E+06 0.000000E+00 e 0 0 0 0 51 119.100 1.907 8.272 1 U 3.590000E+06 0.000000E+00 e 0 0 0 0 52 118.949 4.469 8.271 1 U 6.440000E+06 0.000000E+00 e 0 0 0 0 53 119.034 4.158 8.270 1 U 1.250000E+07 0.000000E+00 e 0 0 0 0 54 118.993 3.916 8.269 1 U 7.210000E+06 0.000000E+00 e 0 0 0 0 55 118.980 0.924 8.268 1 U 3.130000E+06 0.000000E+00 e 0 0 0 0 56 118.235 8.370 8.353 1 U 3.520000E+06 0.000000E+00 e 0 0 0 0 57 117.986 4.470 8.350 1 U 5.830000E+06 0.000000E+00 e 0 0 0 0 58 121.371 4.448 7.906 1 U 2.100000E+07 0.000000E+00 e 0 0 0 0 59 121.357 3.937 7.906 1 U 2.200000E+07 0.000000E+00 e 0 0 0 0 60 121.418 3.100 7.911 1 U 1.920000E+06 0.000000E+00 e 0 0 0 0 61 121.364 1.772 7.906 1 U 1.980000E+07 0.000000E+00 e 0 0 0 0 62 121.369 0.789 7.905 1 U 1.950000E+07 0.000000E+00 e 0 0 0 0 63 121.804 7.233 8.098 1 U 4.290000E+06 0.000000E+00 e 0 0 0 0 64 121.805 4.476 8.096 1 U 1.720000E+07 0.000000E+00 e 0 0 0 0 65 121.780 3.936 8.096 1 U 1.820000E+07 0.000000E+00 e 0 0 0 0 66 121.779 3.100 8.097 1 U 1.990000E+07 0.000000E+00 e 0 0 0 0 67 121.802 1.770 8.097 1 U 9.810000E+06 0.000000E+00 e 0 0 0 0 68 121.799 0.787 8.098 1 U 9.390000E+06 0.000000E+00 e 0 0 0 0 69 121.746 1.237 8.097 1 U 3.330000E+06 0.000000E+00 e 0 0 0 0 70 121.560 0.940 8.099 1 U 1.680000E+06 0.000000E+00 e 0 0 0 0 71 118.889 7.237 8.148 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 72 118.860 4.451 8.142 1 U 1.370000E+07 0.000000E+00 e 0 0 0 0 73 118.840 0.770 8.143 1 U 2.360000E+06 0.000000E+00 e 0 0 0 0 74 122.829 4.383 8.460 1 U 5.540000E+06 0.000000E+00 e 0 0 0 0 75 122.732 2.373 8.467 1 U 4.720000E+06 0.000000E+00 e 0 0 0 0 76 122.705 2.137 8.459 1 U 9.280000E+06 0.000000E+00 e 0 0 0 0 77 120.238 4.594 8.351 1 U 1.590000E+06 0.000000E+00 e 0 0 0 0 78 120.178 2.138 8.341 1 U 9.810000E+06 0.000000E+00 e 0 0 0 0 79 120.099 8.336 8.339 1 U 5.130000E+07 0.000000E+00 e 0 0 0 0 80 120.130 4.222 8.343 1 U 1.250000E+07 0.000000E+00 e 0 0 0 0 81 120.034 2.375 8.340 1 U 3.100000E+06 0.000000E+00 e 0 0 0 0 82 120.105 1.894 8.344 1 U 1.860000E+07 0.000000E+00 e 0 0 0 0 83 120.111 1.465 8.344 1 U 5.430000E+06 0.000000E+00 e 0 0 0 0 84 119.945 8.141 8.333 1 U 3.530000E+06 0.000000E+00 e 0 0 0 0 85 120.021 4.475 8.340 1 U 2.440000E+06 0.000000E+00 e 0 0 0 0 86 119.816 2.559 8.320 1 U 2.670000E+06 0.000000E+00 e 0 0 0 0 87 123.419 3.951 8.473 1 U 9.780000E+06 0.000000E+00 e 0 0 0 0 88 123.432 2.911 8.472 1 U 1.220000E+07 0.000000E+00 e 0 0 0 0 89 123.367 8.321 8.473 1 U 6.500000E+06 0.000000E+00 e 0 0 0 0 90 123.413 8.152 8.472 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 91 123.386 4.225 8.470 1 U 6.320000E+06 0.000000E+00 e 0 0 0 0 92 123.376 3.171 8.473 1 U 1.420000E+07 0.000000E+00 e 0 0 0 0 93 123.398 1.889 8.471 1 U 8.740000E+06 0.000000E+00 e 0 0 0 0 94 123.288 1.423 8.459 1 U 2.030000E+06 0.000000E+00 e 0 0 0 0 95 123.216 0.770 8.475 1 U 1.780000E+06 0.000000E+00 e 0 0 0 0 96 119.878 6.791 8.147 1 U 1.610000E+06 0.000000E+00 e 0 0 0 0 97 119.740 7.980 8.148 1 U 6.120000E+06 0.000000E+00 e 0 0 0 0 98 119.714 4.195 8.148 1 U 7.890000E+06 0.000000E+00 e 0 0 0 0 99 119.722 1.658 8.149 1 U 9.530000E+06 0.000000E+00 e 0 0 0 0 100 119.696 0.852 8.146 1 U 1.760000E+06 0.000000E+00 e 0 0 0 0 101 119.685 8.461 8.148 1 U 2.430000E+07 0.000000E+00 e 0 0 0 0 102 119.616 8.322 8.146 1 U 7.880000E+06 0.000000E+00 e 0 0 0 0 103 119.640 8.150 8.148 1 U 1.250000E+08 0.000000E+00 e 0 0 0 0 104 119.683 6.975 8.146 1 U 5.980000E+06 0.000000E+00 e 0 0 0 0 105 119.650 6.785 8.150 1 U 1.720000E+06 0.000000E+00 e 0 0 0 0 106 119.655 3.909 8.148 1 U 1.950000E+07 0.000000E+00 e 0 0 0 0 107 119.670 2.910 8.147 1 U 7.850000E+06 0.000000E+00 e 0 0 0 0 108 119.694 2.017 8.148 1 U 3.530000E+07 0.000000E+00 e 0 0 0 0 109 119.680 1.459 8.149 1 U 5.740000E+06 0.000000E+00 e 0 0 0 0 110 119.549 0.875 8.151 1 U 1.780000E+06 0.000000E+00 e 0 0 0 0 111 119.477 0.824 8.149 1 U 1.760000E+06 0.000000E+00 e 0 0 0 0 112 117.933 4.613 8.474 1 U 2.040000E+06 0.000000E+00 e 0 0 0 0 113 117.770 8.475 8.472 1 U 1.920000E+08 0.000000E+00 e 0 0 0 0 114 117.776 8.145 8.449 1 U 1.460000E+07 0.000000E+00 e 0 0 0 0 115 117.774 8.045 8.474 1 U 2.070000E+07 0.000000E+00 e 0 0 0 0 116 117.777 4.171 8.471 1 U 3.290000E+07 0.000000E+00 e 0 0 0 0 117 117.792 3.902 8.448 1 U 8.090000E+06 0.000000E+00 e 0 0 0 0 118 117.774 2.506 8.475 1 U 2.960000E+07 0.000000E+00 e 0 0 0 0 119 117.772 2.189 8.469 1 U 4.610000E+07 0.000000E+00 e 0 0 0 0 120 117.760 2.015 8.451 1 U 2.270000E+07 0.000000E+00 e 0 0 0 0 121 117.762 1.758 8.451 1 U 5.490000E+06 0.000000E+00 e 0 0 0 0 122 117.756 1.465 8.451 1 U 4.180000E+06 0.000000E+00 e 0 0 0 0 123 111.870 8.450 7.659 1 U 1.890000E+06 0.000000E+00 e 0 0 0 0 124 111.811 7.661 7.658 1 U 2.670000E+08 0.000000E+00 e 0 0 0 0 125 111.779 2.583 7.657 1 U 9.760000E+06 0.000000E+00 e 0 0 0 0 126 111.796 2.427 7.656 1 U 7.210000E+06 0.000000E+00 e 0 0 0 0 127 111.743 2.171 7.658 1 U 3.140000E+06 0.000000E+00 e 0 0 0 0 128 117.062 8.493 7.983 1 U 2.110000E+07 0.000000E+00 e 0 0 0 0 129 117.042 4.241 7.984 1 U 1.700000E+07 0.000000E+00 e 0 0 0 0 130 116.967 2.436 7.979 1 U 3.720000E+06 0.000000E+00 e 0 0 0 0 131 117.025 2.180 7.983 1 U 1.460000E+07 0.000000E+00 e 0 0 0 0 132 116.906 8.146 7.982 1 U 6.440000E+06 0.000000E+00 e 0 0 0 0 133 116.927 3.917 7.981 1 U 1.430000E+07 0.000000E+00 e 0 0 0 0 134 122.373 8.088 8.522 1 U 1.530000E+07 0.000000E+00 e 0 0 0 0 135 122.368 3.906 8.523 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 136 122.357 1.923 8.522 1 U 1.770000E+07 0.000000E+00 e 0 0 0 0 137 122.365 1.726 8.523 1 U 6.070000E+06 0.000000E+00 e 0 0 0 0 138 122.380 1.580 8.523 1 U 1.700000E+07 0.000000E+00 e 0 0 0 0 139 122.378 1.350 8.523 1 U 1.310000E+07 0.000000E+00 e 0 0 0 0 140 118.279 0.922 8.097 1 U 3.670000E+06 0.000000E+00 e 0 0 0 0 141 118.228 4.174 8.096 1 U 9.500000E+06 0.000000E+00 e 0 0 0 0 142 118.234 3.991 8.095 1 U 1.870000E+07 0.000000E+00 e 0 0 0 0 143 118.218 2.472 8.095 1 U 1.590000E+07 0.000000E+00 e 0 0 0 0 144 118.226 1.926 8.094 1 U 1.480000E+07 0.000000E+00 e 0 0 0 0 145 118.217 1.585 8.094 1 U 8.060000E+06 0.000000E+00 e 0 0 0 0 146 118.213 1.381 8.097 1 U 6.470000E+06 0.000000E+00 e 0 0 0 0 147 119.150 8.555 7.862 1 U 4.710000E+06 0.000000E+00 e 0 0 0 0 148 119.187 8.040 7.864 1 U 2.710000E+07 0.000000E+00 e 0 0 0 0 149 119.243 6.839 7.872 1 U 1.750000E+06 0.000000E+00 e 0 0 0 0 150 119.204 4.154 7.862 1 U 1.710000E+07 0.000000E+00 e 0 0 0 0 151 119.085 2.961 7.854 1 U 1.840000E+06 0.000000E+00 e 0 0 0 0 152 119.053 1.454 7.861 1 U 5.190000E+06 0.000000E+00 e 0 0 0 0 153 109.487 2.604 7.345 1 U 2.160000E+06 0.000000E+00 e 0 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3.500000E+06 0.000000E+00 e 0 0 0 0 170 121.095 1.437 8.013 1 U 3.490000E+07 0.000000E+00 e 0 0 0 0 171 121.060 0.978 8.012 1 U 1.490000E+07 0.000000E+00 e 0 0 0 0 172 120.991 4.146 8.012 1 U 6.580000E+06 0.000000E+00 e 0 0 0 0 173 120.915 2.770 8.012 1 U 4.160000E+06 0.000000E+00 e 0 0 0 0 174 120.854 6.975 8.019 1 U 1.580000E+06 0.000000E+00 e 0 0 0 0 175 119.050 7.838 8.588 1 U 3.540000E+06 0.000000E+00 e 0 0 0 0 176 119.000 8.004 8.585 1 U 2.730000E+07 0.000000E+00 e 0 0 0 0 177 118.973 4.302 8.587 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 178 118.985 4.122 8.585 1 U 1.690000E+07 0.000000E+00 e 0 0 0 0 179 118.986 3.798 8.582 1 U 4.710000E+06 0.000000E+00 e 0 0 0 0 180 118.993 2.011 8.586 1 U 2.290000E+07 0.000000E+00 e 0 0 0 0 181 118.988 1.704 8.586 1 U 2.270000E+07 0.000000E+00 e 0 0 0 0 182 118.986 1.433 8.586 1 U 1.880000E+07 0.000000E+00 e 0 0 0 0 183 118.997 0.944 8.586 1 U 1.330000E+07 0.000000E+00 e 0 0 0 0 184 118.923 8.289 8.589 1 U 2.570000E+06 0.000000E+00 e 0 0 0 0 185 115.128 2.316 7.986 1 U 2.660000E+06 0.000000E+00 e 0 0 0 0 186 115.041 8.292 7.985 1 U 3.500000E+06 0.000000E+00 e 0 0 0 0 187 115.015 7.805 7.985 1 U 1.500000E+07 0.000000E+00 e 0 0 0 0 188 115.010 4.306 7.984 1 U 1.960000E+07 0.000000E+00 e 0 0 0 0 189 115.023 4.133 7.983 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 190 115.086 2.762 7.982 1 U 3.620000E+06 0.000000E+00 e 0 0 0 0 191 115.018 2.009 7.985 1 U 1.530000E+07 0.000000E+00 e 0 0 0 0 192 115.000 1.703 7.983 1 U 9.140000E+06 0.000000E+00 e 0 0 0 0 193 115.018 1.431 7.986 1 U 2.780000E+06 0.000000E+00 e 0 0 0 0 194 115.016 0.938 7.982 1 U 6.510000E+06 0.000000E+00 e 0 0 0 0 195 114.989 1.201 7.982 1 U 8.600000E+06 0.000000E+00 e 0 0 0 0 196 119.422 8.460 7.792 1 U 2.980000E+06 0.000000E+00 e 0 0 0 0 197 119.458 7.478 7.789 1 U 3.470000E+06 0.000000E+00 e 0 0 0 0 198 119.412 7.172 7.815 1 U 1.780000E+06 0.000000E+00 e 0 0 0 0 199 119.371 4.156 7.787 1 U 2.580000E+07 0.000000E+00 e 0 0 0 0 200 119.439 3.082 7.795 1 U 2.710000E+06 0.000000E+00 e 0 0 0 0 201 119.384 1.896 7.787 1 U 4.910000E+07 0.000000E+00 e 0 0 0 0 202 119.381 1.711 7.787 1 U 2.320000E+07 0.000000E+00 e 0 0 0 0 203 119.342 8.309 7.796 1 U 1.290000E+07 0.000000E+00 e 0 0 0 0 204 119.336 7.976 7.797 1 U 2.150000E+07 0.000000E+00 e 0 0 0 0 205 119.358 7.797 7.791 1 U 2.340000E+08 0.000000E+00 e 0 0 0 0 206 119.339 7.011 7.799 1 U 9.250000E+06 0.000000E+00 e 0 0 0 0 207 119.283 6.747 7.800 1 U 4.570000E+06 0.000000E+00 e 0 0 0 0 208 119.318 6.206 7.807 1 U 3.020000E+06 0.000000E+00 e 0 0 0 0 209 119.342 4.305 7.799 1 U 1.190000E+07 0.000000E+00 e 0 0 0 0 210 119.339 4.027 7.797 1 U 1.920000E+07 0.000000E+00 e 0 0 0 0 211 119.274 3.794 7.800 1 U 8.890000E+06 0.000000E+00 e 0 0 0 0 212 119.342 2.764 7.798 1 U 2.620000E+07 0.000000E+00 e 0 0 0 0 213 119.361 1.523 7.793 1 U 4.850000E+06 0.000000E+00 e 0 0 0 0 214 119.308 1.473 7.800 1 U 4.800000E+06 0.000000E+00 e 0 0 0 0 215 119.294 1.204 7.800 1 U 7.070000E+06 0.000000E+00 e 0 0 0 0 216 119.357 1.031 7.788 1 U 1.300000E+07 0.000000E+00 e 0 0 0 0 217 119.149 7.198 7.795 1 U 1.750000E+06 0.000000E+00 e 0 0 0 0 218 119.920 1.458 8.290 1 U 2.050000E+06 0.000000E+00 e 0 0 0 0 219 119.805 1.579 8.307 1 U 1.840000E+06 0.000000E+00 e 0 0 0 0 220 119.717 8.310 8.306 1 U 8.300000E+07 0.000000E+00 e 0 0 0 0 221 119.742 7.997 8.308 1 U 2.810000E+06 0.000000E+00 e 0 0 0 0 222 119.715 7.801 8.306 1 U 1.100000E+07 0.000000E+00 e 0 0 0 0 223 119.732 4.064 8.305 1 U 1.370000E+07 0.000000E+00 e 0 0 0 0 224 119.731 3.089 8.305 1 U 8.130000E+06 0.000000E+00 e 0 0 0 0 225 119.718 2.753 8.306 1 U 2.200000E+07 0.000000E+00 e 0 0 0 0 226 119.744 2.296 8.307 1 U 3.590000E+06 0.000000E+00 e 0 0 0 0 227 119.693 7.156 8.305 1 U 8.480000E+06 0.000000E+00 e 0 0 0 0 228 119.686 7.010 8.301 1 U 2.520000E+06 0.000000E+00 e 0 0 0 0 229 119.683 2.013 8.300 1 U 3.470000E+06 0.000000E+00 e 0 0 0 0 230 119.656 1.583 8.303 1 U 1.810000E+06 0.000000E+00 e 0 0 0 0 231 119.636 1.227 8.298 1 U 1.890000E+06 0.000000E+00 e 0 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2.870000E+06 0.000000E+00 e 0 0 0 0 248 110.601 0.948 7.301 1 U 1.100000E+07 0.000000E+00 e 0 0 0 0 249 110.800 2.027 6.813 1 U 1.870000E+06 0.000000E+00 e 0 0 0 0 250 110.678 7.962 6.809 1 U 1.830000E+06 0.000000E+00 e 0 0 0 0 251 110.668 7.304 6.809 1 U 1.730000E+08 0.000000E+00 e 0 0 0 0 252 110.633 2.323 6.809 1 U 7.400000E+06 0.000000E+00 e 0 0 0 0 253 110.652 0.938 6.809 1 U 1.010000E+07 0.000000E+00 e 0 0 0 0 254 110.614 2.554 6.809 1 U 3.860000E+06 0.000000E+00 e 0 0 0 0 255 110.588 1.566 6.806 1 U 2.690000E+06 0.000000E+00 e 0 0 0 0 256 116.658 0.937 7.373 1 U 1.820000E+06 0.000000E+00 e 0 0 0 0 257 116.600 8.311 7.376 1 U 2.490000E+06 0.000000E+00 e 0 0 0 0 258 116.566 7.204 7.371 1 U 1.790000E+07 0.000000E+00 e 0 0 0 0 259 116.590 4.040 7.373 1 U 1.010000E+07 0.000000E+00 e 0 0 0 0 260 116.566 3.879 7.371 1 U 1.200000E+07 0.000000E+00 e 0 0 0 0 261 116.545 2.742 7.372 1 U 1.690000E+06 0.000000E+00 e 0 0 0 0 262 116.542 2.497 7.372 1 U 1.290000E+07 0.000000E+00 e 0 0 0 0 263 116.580 2.309 7.370 1 U 1.090000E+07 0.000000E+00 e 0 0 0 0 264 116.570 2.000 7.371 1 U 1.660000E+07 0.000000E+00 e 0 0 0 0 265 116.553 1.382 7.373 1 U 9.430000E+06 0.000000E+00 e 0 0 0 0 266 115.495 2.505 7.205 1 U 3.250000E+06 0.000000E+00 e 0 0 0 0 267 115.362 4.049 7.203 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 268 115.386 3.877 7.205 1 U 5.840000E+06 0.000000E+00 e 0 0 0 0 269 115.370 3.435 7.214 1 U 4.200000E+06 0.000000E+00 e 0 0 0 0 270 115.363 3.185 7.202 1 U 5.500000E+06 0.000000E+00 e 0 0 0 0 271 115.372 2.743 7.206 1 U 5.500000E+06 0.000000E+00 e 0 0 0 0 272 115.408 1.954 7.210 1 U 6.860000E+06 0.000000E+00 e 0 0 0 0 273 115.372 1.926 7.196 1 U 6.750000E+06 0.000000E+00 e 0 0 0 0 274 115.414 1.396 7.200 1 U 3.880000E+06 0.000000E+00 e 0 0 0 0 275 115.287 8.308 7.202 1 U 1.910000E+06 0.000000E+00 e 0 0 0 0 276 122.512 6.972 9.520 1 U 1.430000E+07 0.000000E+00 e 0 0 0 0 277 122.510 4.007 9.519 1 U 1.680000E+07 0.000000E+00 e 0 0 0 0 278 122.530 2.788 9.519 1 U 2.610000E+06 0.000000E+00 e 0 0 0 0 279 122.505 1.969 9.520 1 U 2.720000E+07 0.000000E+00 e 0 0 0 0 280 122.501 1.797 9.520 1 U 2.660000E+07 0.000000E+00 e 0 0 0 0 281 122.509 1.491 9.519 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 282 112.418 2.371 7.677 1 U 2.380000E+06 0.000000E+00 e 0 0 0 0 283 112.179 7.682 7.680 1 U 2.600000E+08 0.000000E+00 e 0 0 0 0 284 112.211 7.141 7.682 1 U 1.040000E+08 0.000000E+00 e 0 0 0 0 285 112.225 2.750 7.676 1 U 1.730000E+06 0.000000E+00 e 0 0 0 0 286 112.160 1.798 7.682 1 U 5.610000E+06 0.000000E+00 e 0 0 0 0 287 112.155 1.489 7.682 1 U 7.930000E+06 0.000000E+00 e 0 0 0 0 288 112.098 1.966 7.683 1 U 1.950000E+07 0.000000E+00 e 0 0 0 0 289 112.000 4.016 7.684 1 U 1.620000E+06 0.000000E+00 e 0 0 0 0 290 112.195 1.962 7.141 1 U 8.800000E+06 0.000000E+00 e 0 0 0 0 291 112.161 1.787 7.138 1 U 1.730000E+06 0.000000E+00 e 0 0 0 0 292 112.202 1.488 7.141 1 U 4.210000E+06 0.000000E+00 e 0 0 0 0 293 112.039 1.798 7.139 1 U 1.770000E+06 0.000000E+00 e 0 0 0 0 294 116.210 7.618 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1.870000E+07 0.000000E+00 e 0 0 0 0 326 112.768 2.758 7.477 1 U 5.890000E+06 0.000000E+00 e 0 0 0 0 327 112.785 1.928 7.474 1 U 9.100000E+06 0.000000E+00 e 0 0 0 0 328 112.804 1.783 7.475 1 U 9.770000E+06 0.000000E+00 e 0 0 0 0 329 112.748 1.663 7.474 1 U 6.670000E+06 0.000000E+00 e 0 0 0 0 330 112.509 1.472 7.468 1 U 1.580000E+06 0.000000E+00 e 0 0 0 0 331 129.876 4.326 9.007 1 U 5.520000E+06 0.000000E+00 e 0 0 0 0 332 129.869 3.932 9.009 1 U 2.200000E+06 0.000000E+00 e 0 0 0 0 333 129.886 1.932 9.005 1 U 1.050000E+07 0.000000E+00 e 0 0 0 0 334 129.825 1.730 9.022 1 U 1.780000E+06 0.000000E+00 e 0 0 0 0 335 119.187 4.322 8.740 1 U 7.020000E+06 0.000000E+00 e 0 0 0 0 336 119.161 2.463 8.742 1 U 8.670000E+06 0.000000E+00 e 0 0 0 0 337 119.100 8.051 8.736 1 U 1.660000E+06 0.000000E+00 e 0 0 0 0 338 119.045 4.161 8.743 1 U 2.810000E+07 0.000000E+00 e 0 0 0 0 339 119.065 2.756 8.745 1 U 3.770000E+06 0.000000E+00 e 0 0 0 0 340 119.063 2.023 8.743 1 U 5.040000E+07 0.000000E+00 e 0 0 0 0 341 118.999 8.747 8.744 1 U 2.380000E+08 0.000000E+00 e 0 0 0 0 342 118.963 8.557 8.744 1 U 1.020000E+07 0.000000E+00 e 0 0 0 0 343 118.966 7.859 8.745 1 U 2.580000E+07 0.000000E+00 e 0 0 0 0 344 118.991 3.990 8.743 1 U 3.850000E+06 0.000000E+00 e 0 0 0 0 345 118.977 1.540 8.746 1 U 1.060000E+07 0.000000E+00 e 0 0 0 0 346 118.915 2.309 8.747 1 U 2.030000E+07 0.000000E+00 e 0 0 0 0 347 118.849 1.337 8.750 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 348 118.808 7.846 8.749 1 U 2.560000E+07 0.000000E+00 e 0 0 0 0 349 120.696 4.327 7.879 1 U 4.560000E+06 0.000000E+00 e 0 0 0 0 350 120.599 8.527 7.879 1 U 2.300000E+07 0.000000E+00 e 0 0 0 0 351 120.649 4.152 7.874 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 352 120.600 2.755 7.878 1 U 2.080000E+07 0.000000E+00 e 0 0 0 0 353 120.614 2.475 7.877 1 U 6.720000E+06 0.000000E+00 e 0 0 0 0 354 120.644 2.310 7.879 1 U 4.750000E+06 0.000000E+00 e 0 0 0 0 355 120.614 2.027 7.878 1 U 1.870000E+07 0.000000E+00 e 0 0 0 0 356 121.860 4.222 8.528 1 U 1.720000E+07 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1.070000E+07 0.000000E+00 e 0 0 0 0 404 120.728 1.876 7.642 1 U 4.070000E+06 0.000000E+00 e 0 0 0 0 405 120.746 1.708 7.643 1 U 3.750000E+06 0.000000E+00 e 0 0 0 0 406 120.730 1.290 7.644 1 U 8.080000E+06 0.000000E+00 e 0 0 0 0 407 120.733 1.035 7.646 1 U 5.720000E+06 0.000000E+00 e 0 0 0 0 408 123.571 2.588 9.727 1 U 2.210000E+06 0.000000E+00 e 0 0 0 0 409 123.459 7.245 9.723 1 U 4.770000E+06 0.000000E+00 e 0 0 0 0 410 123.455 4.480 9.727 1 U 2.080000E+06 0.000000E+00 e 0 0 0 0 411 123.421 4.204 9.721 1 U 1.470000E+07 0.000000E+00 e 0 0 0 0 412 123.420 3.889 9.720 1 U 3.030000E+06 0.000000E+00 e 0 0 0 0 413 123.432 3.269 9.721 1 U 1.520000E+07 0.000000E+00 e 0 0 0 0 414 123.428 1.844 9.721 1 U 4.080000E+06 0.000000E+00 e 0 0 0 0 415 123.437 1.536 9.723 1 U 8.160000E+06 0.000000E+00 e 0 0 0 0 416 123.439 1.285 9.721 1 U 3.340000E+06 0.000000E+00 e 0 0 0 0 417 123.447 1.012 9.727 1 U 3.630000E+06 0.000000E+00 e 0 0 0 0 418 123.405 7.096 9.727 1 U 3.600000E+06 0.000000E+00 e 0 0 0 0 419 116.318 2.911 8.407 1 U 1.920000E+06 0.000000E+00 e 0 0 0 0 420 116.133 8.407 8.406 1 U 1.290000E+08 0.000000E+00 e 0 0 0 0 421 116.141 7.650 8.411 1 U 2.700000E+06 0.000000E+00 e 0 0 0 0 422 116.149 7.255 8.414 1 U 5.270000E+06 0.000000E+00 e 0 0 0 0 423 116.173 7.103 8.410 1 U 1.580000E+07 0.000000E+00 e 0 0 0 0 424 116.113 3.882 8.393 1 U 1.510000E+07 0.000000E+00 e 0 0 0 0 425 116.160 3.655 8.410 1 U 2.010000E+07 0.000000E+00 e 0 0 0 0 426 116.184 3.269 8.410 1 U 6.810000E+06 0.000000E+00 e 0 0 0 0 427 116.111 2.619 8.394 1 U 3.950000E+06 0.000000E+00 e 0 0 0 0 428 116.139 2.111 8.397 1 U 5.520000E+06 0.000000E+00 e 0 0 0 0 429 116.164 1.835 8.411 1 U 3.670000E+07 0.000000E+00 e 0 0 0 0 430 116.149 1.689 8.410 1 U 1.230000E+07 0.000000E+00 e 0 0 0 0 431 116.144 1.535 8.404 1 U 6.950000E+06 0.000000E+00 e 0 0 0 0 432 116.138 1.263 8.408 1 U 1.340000E+07 0.000000E+00 e 0 0 0 0 433 116.062 8.093 8.391 1 U 1.310000E+07 0.000000E+00 e 0 0 0 0 434 116.030 7.807 8.389 1 U 1.190000E+07 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7.105 1 U 6.980000E+06 0.000000E+00 e 0 0 0 0 451 116.716 0.699 7.107 1 U 1.940000E+06 0.000000E+00 e 0 0 0 0 452 116.557 3.475 7.109 1 U 2.500000E+06 0.000000E+00 e 0 0 0 0 453 121.029 1.350 8.360 1 U 3.690000E+06 0.000000E+00 e 0 0 0 0 454 120.930 7.866 8.360 1 U 1.530000E+07 0.000000E+00 e 0 0 0 0 455 120.925 7.107 8.359 1 U 2.030000E+07 0.000000E+00 e 0 0 0 0 456 120.915 3.959 8.361 1 U 6.090000E+06 0.000000E+00 e 0 0 0 0 457 120.932 2.215 8.359 1 U 2.460000E+07 0.000000E+00 e 0 0 0 0 458 120.909 2.056 8.359 1 U 1.260000E+07 0.000000E+00 e 0 0 0 0 459 120.921 1.224 8.360 1 U 3.630000E+06 0.000000E+00 e 0 0 0 0 460 120.930 1.003 8.359 1 U 3.540000E+07 0.000000E+00 e 0 0 0 0 461 120.898 8.363 8.360 1 U 1.260000E+08 0.000000E+00 e 0 0 0 0 462 120.884 8.048 8.352 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 463 120.839 1.718 8.358 1 U 7.950000E+06 0.000000E+00 e 0 0 0 0 464 120.797 1.542 8.360 1 U 5.140000E+06 0.000000E+00 e 0 0 0 0 465 120.837 1.313 8.355 1 U 3.940000E+06 0.000000E+00 e 0 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1.550000E+08 0.000000E+00 e 0 0 0 0 482 116.482 4.221 7.139 1 U 1.680000E+07 0.000000E+00 e 0 0 0 0 483 116.478 3.817 7.139 1 U 5.520000E+06 0.000000E+00 e 0 0 0 0 484 116.443 3.491 7.131 1 U 2.870000E+06 0.000000E+00 e 0 0 0 0 485 116.463 1.623 7.139 1 U 2.240000E+07 0.000000E+00 e 0 0 0 0 486 116.448 0.847 7.140 1 U 1.390000E+07 0.000000E+00 e 0 0 0 0 487 121.905 3.990 7.558 1 U 7.340000E+06 0.000000E+00 e 0 0 0 0 488 121.929 0.987 7.553 1 U 3.470000E+06 0.000000E+00 e 0 0 0 0 489 121.822 4.226 7.554 1 U 8.440000E+06 0.000000E+00 e 0 0 0 0 490 121.842 3.829 7.554 1 U 6.490000E+06 0.000000E+00 e 0 0 0 0 491 121.844 2.142 7.554 1 U 2.480000E+07 0.000000E+00 e 0 0 0 0 492 121.855 1.803 7.555 1 U 9.040000E+06 0.000000E+00 e 0 0 0 0 493 105.955 2.392 8.700 1 U 1.710000E+06 0.000000E+00 e 0 0 0 0 494 105.869 7.958 8.693 1 U 1.860000E+06 0.000000E+00 e 0 0 0 0 495 105.863 3.991 8.709 1 U 5.350000E+06 0.000000E+00 e 0 0 0 0 496 116.199 1.745 7.973 1 U 3.670000E+06 0.000000E+00 e 0 0 0 0 497 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124.762 7.501 8.091 1 U 4.400000E+06 0.000000E+00 e 0 0 0 0 576 124.752 4.236 8.091 1 U 1.020000E+07 0.000000E+00 e 0 0 0 0 577 124.743 2.396 8.095 1 U 1.790000E+06 0.000000E+00 e 0 0 0 0 578 124.796 1.531 8.095 1 U 3.480000E+06 0.000000E+00 e 0 0 0 0 579 124.756 -0.550 8.091 1 U 6.530000E+06 0.000000E+00 e 0 0 0 0 580 124.684 3.868 8.091 1 U 5.240000E+06 0.000000E+00 e 0 0 0 0 581 118.493 0.989 7.839 1 U 1.430000E+07 0.000000E+00 e 0 0 0 0 582 118.478 8.099 7.833 1 U 1.790000E+07 0.000000E+00 e 0 0 0 0 583 118.484 3.834 7.833 1 U 2.050000E+07 0.000000E+00 e 0 0 0 0 584 118.457 3.374 7.827 1 U 4.820000E+06 0.000000E+00 e 0 0 0 0 585 118.454 1.629 7.834 1 U 2.390000E+07 0.000000E+00 e 0 0 0 0 586 118.424 1.316 7.834 1 U 2.530000E+07 0.000000E+00 e 0 0 0 0 587 118.423 -0.061 7.834 1 U 4.580000E+06 0.000000E+00 e 0 0 0 0 588 118.362 -0.539 7.831 1 U 2.640000E+06 0.000000E+00 e 0 0 0 0 589 120.688 7.984 7.830 1 U 2.750000E+07 0.000000E+00 e 0 0 0 0 590 120.681 3.864 7.830 1 U 1.580000E+07 0.000000E+00 e 0 0 0 0 591 120.780 3.397 7.836 1 U 1.860000E+06 0.000000E+00 e 0 0 0 0 592 120.705 0.982 7.831 1 U 1.180000E+07 0.000000E+00 e 0 0 0 0 593 120.719 0.795 7.830 1 U 3.140000E+06 0.000000E+00 e 0 0 0 0 594 120.660 4.149 7.830 1 U 2.290000E+07 0.000000E+00 e 0 0 0 0 595 120.665 1.508 7.829 1 U 5.760000E+07 0.000000E+00 e 0 0 0 0 596 120.894 7.277 7.964 1 U 1.830000E+06 0.000000E+00 e 0 0 0 0 597 120.794 3.876 7.966 1 U 1.860000E+07 0.000000E+00 e 0 0 0 0 598 120.894 3.079 7.976 1 U 1.570000E+06 0.000000E+00 e 0 0 0 0 599 120.839 2.200 7.967 1 U 3.910000E+06 0.000000E+00 e 0 0 0 0 600 120.804 1.695 7.966 1 U 4.130000E+06 0.000000E+00 e 0 0 0 0 601 120.796 0.993 7.967 1 U 1.400000E+07 0.000000E+00 e 0 0 0 0 602 120.771 7.826 7.966 1 U 2.940000E+07 0.000000E+00 e 0 0 0 0 603 120.750 4.164 7.966 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 604 120.784 2.057 7.967 1 U 3.350000E+06 0.000000E+00 e 0 0 0 0 605 120.764 1.523 7.966 1 U 6.230000E+07 0.000000E+00 e 0 0 0 0 606 119.115 6.994 8.462 1 U 2.540000E+06 0.000000E+00 e 0 0 0 0 607 119.048 1.920 8.471 1 U 2.040000E+06 0.000000E+00 e 0 0 0 0 608 118.943 4.171 8.470 1 U 1.440000E+07 0.000000E+00 e 0 0 0 0 609 118.985 1.698 8.470 1 U 2.730000E+06 0.000000E+00 e 0 0 0 0 610 118.945 0.991 8.470 1 U 5.290000E+06 0.000000E+00 e 0 0 0 0 611 118.899 7.968 8.470 1 U 1.710000E+07 0.000000E+00 e 0 0 0 0 612 118.880 7.821 8.471 1 U 6.630000E+06 0.000000E+00 e 0 0 0 0 613 118.882 3.833 8.470 1 U 9.610000E+06 0.000000E+00 e 0 0 0 0 614 118.897 3.457 8.469 1 U 1.850000E+07 0.000000E+00 e 0 0 0 0 615 118.840 1.889 8.466 1 U 2.000000E+06 0.000000E+00 e 0 0 0 0 616 118.895 1.535 8.470 1 U 1.830000E+07 0.000000E+00 e 0 0 0 0 617 118.855 -0.545 8.471 1 U 1.690000E+06 0.000000E+00 e 0 0 0 0 618 118.666 8.465 8.751 1 U 1.630000E+07 0.000000E+00 e 0 0 0 0 619 118.671 6.989 8.751 1 U 4.150000E+06 0.000000E+00 e 0 0 0 0 620 118.635 3.775 8.752 1 U 1.910000E+07 0.000000E+00 e 0 0 0 0 621 118.629 3.458 8.752 1 U 1.130000E+07 0.000000E+00 e 0 0 0 0 622 118.631 2.978 8.752 1 U 6.850000E+06 0.000000E+00 e 0 0 0 0 623 119.505 7.424 7.834 1 U 2.300000E+06 0.000000E+00 e 0 0 0 0 624 119.292 8.754 7.834 1 U 1.680000E+07 0.000000E+00 e 0 0 0 0 625 119.297 4.024 7.833 1 U 2.100000E+07 0.000000E+00 e 0 0 0 0 626 119.297 1.942 7.834 1 U 4.310000E+07 0.000000E+00 e 0 0 0 0 627 119.256 3.117 7.832 1 U 4.710000E+06 0.000000E+00 e 0 0 0 0 628 119.228 2.596 7.833 1 U 5.310000E+06 0.000000E+00 e 0 0 0 0 629 119.195 1.704 7.833 1 U 1.710000E+07 0.000000E+00 e 0 0 0 0 630 119.140 8.473 7.838 1 U 3.630000E+06 0.000000E+00 e 0 0 0 0 631 119.123 7.831 7.833 1 U 1.970000E+08 0.000000E+00 e 0 0 0 0 632 116.014 7.439 7.702 1 U 2.350000E+07 0.000000E+00 e 0 0 0 0 633 115.979 7.018 7.701 1 U 4.220000E+06 0.000000E+00 e 0 0 0 0 634 115.989 4.360 7.703 1 U 2.470000E+06 0.000000E+00 e 0 0 0 0 635 116.010 4.108 7.702 1 U 2.870000E+07 0.000000E+00 e 0 0 0 0 636 116.001 2.153 7.702 1 U 3.620000E+07 0.000000E+00 e 0 0 0 0 637 116.004 1.883 7.702 1 U 3.610000E+07 0.000000E+00 e 0 0 0 0 638 116.008 1.710 7.703 1 U 1.170000E+07 0.000000E+00 e 0 0 0 0 639 115.946 1.022 7.702 1 U 4.210000E+06 0.000000E+00 e 0 0 0 0 640 114.347 7.698 7.032 1 U 6.350000E+06 0.000000E+00 e 0 0 0 0 641 114.341 4.098 7.032 1 U 3.390000E+06 0.000000E+00 e 0 0 0 0 642 114.229 2.178 7.032 1 U 1.810000E+07 0.000000E+00 e 0 0 0 0 643 114.283 1.891 7.033 1 U 8.190000E+06 0.000000E+00 e 0 0 0 0 644 114.283 1.699 7.032 1 U 2.960000E+06 0.000000E+00 e 0 0 0 0 645 114.166 1.048 7.035 1 U 2.840000E+06 0.000000E+00 e 0 0 0 0 646 114.468 1.047 6.996 1 U 2.330000E+06 0.000000E+00 e 0 0 0 0 647 114.371 7.680 6.988 1 U 3.950000E+06 0.000000E+00 e 0 0 0 0 648 114.442 3.760 6.996 1 U 1.700000E+06 0.000000E+00 e 0 0 0 0 649 114.262 7.776 6.989 1 U 4.790000E+06 0.000000E+00 e 0 0 0 0 650 114.256 4.121 6.987 1 U 3.230000E+06 0.000000E+00 e 0 0 0 0 651 114.262 1.892 6.988 1 U 5.020000E+06 0.000000E+00 e 0 0 0 0 652 114.304 1.708 6.987 1 U 2.690000E+06 0.000000E+00 e 0 0 0 0 653 114.294 1.034 6.990 1 U 2.430000E+06 0.000000E+00 e 0 0 0 0 654 122.145 4.357 7.445 1 U 3.240000E+07 0.000000E+00 e 0 0 0 0 655 122.144 4.095 7.445 1 U 1.910000E+07 0.000000E+00 e 0 0 0 0 656 122.140 2.133 7.447 1 U 9.220000E+06 0.000000E+00 e 0 0 0 0 657 122.154 1.886 7.445 1 U 1.080000E+07 0.000000E+00 e 0 0 0 0 658 122.116 1.718 7.447 1 U 5.970000E+06 0.000000E+00 e 0 0 0 0 659 126.441 4.355 7.449 1 U 2.330000E+07 0.000000E+00 e 0 0 0 0 660 126.437 4.117 7.449 1 U 3.110000E+07 0.000000E+00 e 0 0 0 0 661 126.441 1.711 7.449 1 U 5.260000E+07 0.000000E+00 e 0 0 0 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 . . N 15 N . . 1418.017 Hz . . . 118.000 . . 30765 4 2 . . H 1 HN . . 7978.723 Hz . . . 4.776 . . 30765 4 3 . . H 1 H . . 5995.204 Hz . . . 4.776 . . 30765 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 13 _Spectral_peak_list.Experiment_name '3D 1H-15N 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 # Number of peaks 419 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 123.652 2.781 8.329 1 U 8.560000E+06 0.000000E+00 e 0 0 0 0 2 123.628 2.044 8.312 1 U 1.670000E+07 0.000000E+00 e 0 0 0 0 3 123.625 1.914 8.311 1 U 1.630000E+07 0.000000E+00 e 0 0 0 0 4 123.613 4.441 8.311 1 U 8.700000E+07 0.000000E+00 e 0 0 0 0 5 123.614 2.781 8.311 1 U 3.950000E+07 0.000000E+00 e 0 0 0 0 6 121.116 8.002 8.387 1 U 5.980000E+07 0.000000E+00 e 0 0 0 0 7 121.136 7.999 8.382 1 U 5.820000E+07 0.000000E+00 e 0 0 0 0 8 121.130 3.790 8.387 1 U 2.880000E+07 0.000000E+00 e 0 0 0 0 9 121.123 3.794 8.382 1 U 2.840000E+07 0.000000E+00 e 0 0 0 0 10 121.093 2.806 8.381 1 U 9.240000E+06 0.000000E+00 e 0 0 0 0 11 121.084 1.714 8.382 1 U 1.230000E+08 0.000000E+00 e 0 0 0 0 12 121.079 8.386 8.387 1 U 4.800000E+09 0.000000E+00 e 0 0 0 0 13 121.034 2.297 8.388 1 U 1.730000E+07 0.000000E+00 e 0 0 0 0 14 121.078 1.716 8.387 1 U 1.320000E+08 0.000000E+00 e 0 0 0 0 15 121.026 0.897 8.388 1 U 1.590000E+07 0.000000E+00 e 0 0 0 0 16 121.071 0.912 8.381 1 U 1.680000E+07 0.000000E+00 e 0 0 0 0 17 116.597 1.991 7.982 1 U 9.740000E+06 0.000000E+00 e 0 0 0 0 18 116.466 8.366 7.981 1 U 6.800000E+07 0.000000E+00 e 0 0 0 0 19 116.424 8.368 7.976 1 U 6.530000E+07 0.000000E+00 e 0 0 0 0 20 116.438 7.980 7.982 1 U 3.850000E+09 0.000000E+00 e 0 0 0 0 21 116.419 7.979 7.977 1 U 3.580000E+09 0.000000E+00 e 0 0 0 0 22 116.433 4.196 7.981 1 U 7.570000E+07 0.000000E+00 e 0 0 0 0 23 116.426 4.197 7.976 1 U 7.600000E+07 0.000000E+00 e 0 0 0 0 24 116.436 3.787 7.982 1 U 1.310000E+07 0.000000E+00 e 0 0 0 0 25 116.495 2.782 7.981 1 U 8.750000E+06 0.000000E+00 e 0 0 0 0 26 116.500 1.725 7.980 1 U 2.230000E+07 0.000000E+00 e 0 0 0 0 27 116.444 1.587 7.976 1 U 3.330000E+07 0.000000E+00 e 0 0 0 0 28 116.350 3.818 7.973 1 U 1.300000E+07 0.000000E+00 e 0 0 0 0 29 116.346 2.773 7.976 1 U 9.970000E+06 0.000000E+00 e 0 0 0 0 30 120.242 2.290 8.413 1 U 2.680000E+07 0.000000E+00 e 0 0 0 0 31 125.439 4.549 8.306 1 U 9.200000E+07 0.000000E+00 e 0 0 0 0 32 125.410 0.923 8.316 1 U 8.250000E+06 0.000000E+00 e 0 0 0 0 33 125.199 8.315 8.315 1 U 3.380000E+09 0.000000E+00 e 0 0 0 0 34 125.202 1.211 8.314 1 U 8.650000E+06 0.000000E+00 e 0 0 0 0 35 125.195 0.907 8.316 1 U 9.310000E+06 0.000000E+00 e 0 0 0 0 36 125.126 4.260 8.317 1 U 3.380000E+08 0.000000E+00 e 0 0 0 0 37 125.128 4.105 8.314 1 U 1.460000E+07 0.000000E+00 e 0 0 0 0 38 125.115 2.263 8.317 1 U 2.730000E+07 0.000000E+00 e 0 0 0 0 39 125.126 2.031 8.317 1 U 5.870000E+07 0.000000E+00 e 0 0 0 0 40 125.139 1.913 8.317 1 U 3.890000E+07 0.000000E+00 e 0 0 0 0 41 125.127 1.370 8.317 1 U 2.360000E+08 0.000000E+00 e 0 0 0 0 42 115.011 4.342 8.371 1 U 1.420000E+08 0.000000E+00 e 0 0 0 0 43 114.996 3.912 8.371 1 U 7.770000E+07 0.000000E+00 e 0 0 0 0 44 114.840 2.123 8.376 1 U 1.190000E+07 0.000000E+00 e 0 0 0 0 45 122.335 4.342 8.327 1 U 1.570000E+08 0.000000E+00 e 0 0 0 0 46 122.376 3.913 8.326 1 U 3.540000E+07 0.000000E+00 e 0 0 0 0 47 122.312 2.112 8.327 1 U 4.640000E+07 0.000000E+00 e 0 0 0 0 48 122.330 1.990 8.327 1 U 9.640000E+07 0.000000E+00 e 0 0 0 0 49 116.335 2.807 8.234 1 U 8.270000E+06 0.000000E+00 e 0 0 0 0 50 116.192 8.235 8.235 1 U 7.000000E+08 0.000000E+00 e 0 0 0 0 51 116.191 3.903 8.235 1 U 6.970000E+07 0.000000E+00 e 0 0 0 0 52 116.146 2.287 8.235 1 U 1.220000E+07 0.000000E+00 e 0 0 0 0 53 116.184 2.109 8.234 1 U 2.130000E+07 0.000000E+00 e 0 0 0 0 54 116.173 1.994 8.238 1 U 1.380000E+07 0.000000E+00 e 0 0 0 0 55 116.115 0.951 8.233 1 U 9.120000E+06 0.000000E+00 e 0 0 0 0 56 121.451 4.439 8.069 1 U 1.150000E+08 0.000000E+00 e 0 0 0 0 57 121.391 3.904 8.069 1 U 6.180000E+07 0.000000E+00 e 0 0 0 0 58 121.395 2.121 8.069 1 U 1.410000E+08 0.000000E+00 e 0 0 0 0 59 121.367 4.054 8.068 1 U 8.260000E+07 0.000000E+00 e 0 0 0 0 60 121.374 0.950 8.069 1 U 1.600000E+08 0.000000E+00 e 0 0 0 0 61 121.113 7.601 8.063 1 U 1.360000E+07 0.000000E+00 e 0 0 0 0 62 120.624 8.343 8.342 1 U 5.510000E+08 0.000000E+00 e 0 0 0 0 63 120.572 4.217 8.341 1 U 2.280000E+07 0.000000E+00 e 0 0 0 0 64 120.568 4.052 8.341 1 U 7.140000E+07 0.000000E+00 e 0 0 0 0 65 120.549 2.772 8.341 1 U 7.080000E+07 0.000000E+00 e 0 0 0 0 66 120.550 2.120 8.340 1 U 3.470000E+07 0.000000E+00 e 0 0 0 0 67 120.528 0.945 8.344 1 U 3.240000E+07 0.000000E+00 e 0 0 0 0 68 112.788 4.305 7.610 1 U 1.320000E+07 0.000000E+00 e 0 0 0 0 69 112.763 0.925 7.612 1 U 1.370000E+07 0.000000E+00 e 0 0 0 0 70 112.717 7.612 7.611 1 U 1.900000E+09 0.000000E+00 e 0 0 0 0 71 112.750 6.912 7.611 1 U 1.070000E+09 0.000000E+00 e 0 0 0 0 72 112.715 2.775 7.612 1 U 7.940000E+07 0.000000E+00 e 0 0 0 0 73 112.764 7.611 6.911 1 U 1.210000E+09 0.000000E+00 e 0 0 0 0 74 112.767 4.780 6.911 1 U 1.480000E+08 0.000000E+00 e 0 0 0 0 75 112.806 4.282 6.910 1 U 8.500000E+06 0.000000E+00 e 0 0 0 0 76 112.758 2.776 6.911 1 U 4.040000E+07 0.000000E+00 e 0 0 0 0 77 112.767 0.896 6.930 1 U 9.440000E+06 0.000000E+00 e 0 0 0 0 78 112.746 6.912 6.911 1 U 2.850000E+09 0.000000E+00 e 0 0 0 0 79 112.673 2.815 6.927 1 U 4.320000E+07 0.000000E+00 e 0 0 0 0 80 112.744 0.934 6.911 1 U 1.330000E+07 0.000000E+00 e 0 0 0 0 81 112.636 7.638 6.928 1 U 9.520000E+08 0.000000E+00 e 0 0 0 0 82 112.594 6.927 6.928 1 U 2.310000E+09 0.000000E+00 e 0 0 0 0 83 112.640 4.782 6.927 1 U 1.010000E+08 0.000000E+00 e 0 0 0 0 84 119.286 0.901 8.257 1 U 9.110000E+06 0.000000E+00 e 0 0 0 0 85 119.200 8.255 8.255 1 U 1.620000E+08 0.000000E+00 e 0 0 0 0 86 119.250 8.009 8.255 1 U 2.110000E+07 0.000000E+00 e 0 0 0 0 87 119.193 2.813 8.256 1 U 6.690000E+07 0.000000E+00 e 0 0 0 0 88 112.598 7.639 7.639 1 U 1.670000E+09 0.000000E+00 e 0 0 0 0 89 112.635 6.927 7.639 1 U 9.610000E+08 0.000000E+00 e 0 0 0 0 90 112.609 2.816 7.639 1 U 8.920000E+07 0.000000E+00 e 0 0 0 0 91 121.011 1.663 8.017 1 U 2.450000E+07 0.000000E+00 e 0 0 0 0 92 120.947 8.016 8.015 1 U 2.490000E+09 0.000000E+00 e 0 0 0 0 93 120.957 4.670 8.016 1 U 1.660000E+08 0.000000E+00 e 0 0 0 0 94 120.962 4.049 8.016 1 U 1.190000E+08 0.000000E+00 e 0 0 0 0 95 120.951 2.817 8.016 1 U 7.310000E+07 0.000000E+00 e 0 0 0 0 96 120.958 1.916 8.016 1 U 2.040000E+08 0.000000E+00 e 0 0 0 0 97 120.962 1.496 8.015 1 U 1.030000E+08 0.000000E+00 e 0 0 0 0 98 123.603 8.132 8.132 1 U 2.270000E+09 0.000000E+00 e 0 0 0 0 99 123.607 4.270 8.132 1 U 1.130000E+08 0.000000E+00 e 0 0 0 0 100 123.545 2.820 8.134 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 101 123.604 1.915 8.133 1 U 8.060000E+07 0.000000E+00 e 0 0 0 0 102 123.597 1.682 8.132 1 U 2.230000E+08 0.000000E+00 e 0 0 0 0 103 123.473 2.802 8.128 1 U 1.040000E+07 0.000000E+00 e 0 0 0 0 104 121.046 2.836 8.057 1 U 8.360000E+06 0.000000E+00 e 0 0 0 0 105 120.892 1.843 8.069 1 U 1.570000E+08 0.000000E+00 e 0 0 0 0 106 120.867 4.294 8.070 1 U 2.960000E+08 0.000000E+00 e 0 0 0 0 107 120.752 8.074 8.072 1 U 5.100000E+09 0.000000E+00 e 0 0 0 0 108 120.710 1.375 8.071 1 U 8.020000E+07 0.000000E+00 e 0 0 0 0 109 120.663 8.076 8.079 1 U 4.340000E+09 0.000000E+00 e 0 0 0 0 110 120.622 4.141 8.078 1 U 6.410000E+07 0.000000E+00 e 0 0 0 0 111 120.636 4.142 8.073 1 U 7.100000E+07 0.000000E+00 e 0 0 0 0 112 120.646 1.478 8.078 1 U 5.460000E+07 0.000000E+00 e 0 0 0 0 113 120.659 1.371 8.078 1 U 6.600000E+07 0.000000E+00 e 0 0 0 0 114 120.596 2.706 8.212 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 115 120.498 8.232 8.234 1 U 3.400000E+08 0.000000E+00 e 0 0 0 0 116 120.446 8.222 8.221 1 U 3.420000E+08 0.000000E+00 e 0 0 0 0 117 120.426 4.259 8.221 1 U 9.360000E+07 0.000000E+00 e 0 0 0 0 118 120.451 2.382 8.222 1 U 3.350000E+07 0.000000E+00 e 0 0 0 0 119 120.449 2.152 8.221 1 U 2.780000E+07 0.000000E+00 e 0 0 0 0 120 120.429 2.022 8.221 1 U 5.520000E+07 0.000000E+00 e 0 0 0 0 121 120.440 1.825 8.221 1 U 2.490000E+07 0.000000E+00 e 0 0 0 0 122 120.340 1.435 8.224 1 U 8.360000E+06 0.000000E+00 e 0 0 0 0 123 112.348 2.401 7.468 1 U 9.710000E+06 0.000000E+00 e 0 0 0 0 124 112.089 6.852 7.480 1 U 1.300000E+09 0.000000E+00 e 0 0 0 0 125 111.854 4.280 7.482 1 U 9.020000E+06 0.000000E+00 e 0 0 0 0 126 112.327 4.778 6.834 1 U 1.370000E+07 0.000000E+00 e 0 0 0 0 127 112.099 7.481 6.853 1 U 1.250000E+09 0.000000E+00 e 0 0 0 0 128 112.092 6.852 6.853 1 U 3.380000E+09 0.000000E+00 e 0 0 0 0 129 112.109 2.380 6.853 1 U 3.000000E+07 0.000000E+00 e 0 0 0 0 130 112.009 2.019 6.856 1 U 9.600000E+06 0.000000E+00 e 0 0 0 0 131 116.454 4.333 8.276 1 U 1.180000E+07 0.000000E+00 e 0 0 0 0 132 116.346 4.327 8.297 1 U 3.220000E+07 0.000000E+00 e 0 0 0 0 133 116.293 3.907 8.292 1 U 1.640000E+07 0.000000E+00 e 0 0 0 0 134 110.757 4.242 8.338 1 U 1.980000E+07 0.000000E+00 e 0 0 0 0 135 110.773 3.946 8.341 1 U 4.100000E+07 0.000000E+00 e 0 0 0 0 136 110.616 3.940 8.324 1 U 1.450000E+07 0.000000E+00 e 0 0 0 0 137 123.665 1.721 8.093 1 U 9.480000E+06 0.000000E+00 e 0 0 0 0 138 123.546 4.284 8.108 1 U 5.210000E+07 0.000000E+00 e 0 0 0 0 139 123.552 3.950 8.108 1 U 5.670000E+07 0.000000E+00 e 0 0 0 0 140 123.545 1.315 8.107 1 U 8.210000E+07 0.000000E+00 e 0 0 0 0 141 123.482 1.712 8.096 1 U 9.670000E+06 0.000000E+00 e 0 0 0 0 142 119.905 8.146 8.145 1 U 6.110000E+08 0.000000E+00 e 0 0 0 0 143 119.890 7.284 8.144 1 U 2.750000E+07 0.000000E+00 e 0 0 0 0 144 119.920 4.297 8.145 1 U 1.320000E+08 0.000000E+00 e 0 0 0 0 145 119.911 1.313 8.145 1 U 5.870000E+07 0.000000E+00 e 0 0 0 0 146 119.803 4.153 8.142 1 U 1.050000E+07 0.000000E+00 e 0 0 0 0 147 119.668 2.859 8.154 1 U 1.140000E+07 0.000000E+00 e 0 0 0 0 148 119.671 2.840 8.148 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 149 129.856 4.277 10.218 1 U 1.040000E+07 0.000000E+00 e 0 0 0 0 150 129.765 1.425 10.215 1 U 9.730000E+06 0.000000E+00 e 0 0 0 0 151 129.662 4.271 10.224 1 U 9.440000E+06 0.000000E+00 e 0 0 0 0 152 117.313 3.715 8.091 1 U 8.390000E+06 0.000000E+00 e 0 0 0 0 153 117.127 3.769 8.084 1 U 9.530000E+06 0.000000E+00 e 0 0 0 0 154 117.214 3.266 8.093 1 U 9.370000E+06 0.000000E+00 e 0 0 0 0 155 110.109 4.375 7.717 1 U 2.380000E+07 0.000000E+00 e 0 0 0 0 156 120.652 8.389 8.244 1 U 3.660000E+07 0.000000E+00 e 0 0 0 0 157 120.548 2.696 8.246 1 U 7.120000E+07 0.000000E+00 e 0 0 0 0 158 120.490 2.381 8.249 1 U 9.130000E+06 0.000000E+00 e 0 0 0 0 159 120.167 4.240 8.374 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 160 120.071 2.732 8.375 1 U 9.880000E+07 0.000000E+00 e 0 0 0 0 161 120.045 4.562 8.375 1 U 6.100000E+07 0.000000E+00 e 0 0 0 0 162 119.972 1.744 8.370 1 U 8.910000E+06 0.000000E+00 e 0 0 0 0 163 120.049 1.437 8.373 1 U 8.350000E+06 0.000000E+00 e 0 0 0 0 164 121.592 7.884 8.341 1 U 9.260000E+06 0.000000E+00 e 0 0 0 0 165 121.494 4.538 8.336 1 U 2.640000E+07 0.000000E+00 e 0 0 0 0 166 121.483 8.103 8.337 1 U 2.750000E+07 0.000000E+00 e 0 0 0 0 167 121.409 4.105 8.334 1 U 3.810000E+07 0.000000E+00 e 0 0 0 0 168 121.449 1.706 8.336 1 U 7.150000E+07 0.000000E+00 e 0 0 0 0 169 116.653 8.348 8.097 1 U 3.800000E+07 0.000000E+00 e 0 0 0 0 170 116.688 7.494 8.102 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 171 116.708 4.327 8.095 1 U 6.180000E+07 0.000000E+00 e 0 0 0 0 172 116.641 1.957 8.098 1 U 8.300000E+07 0.000000E+00 e 0 0 0 0 173 116.673 1.430 8.097 1 U 2.100000E+07 0.000000E+00 e 0 0 0 0 174 116.684 0.889 8.099 1 U 3.130000E+07 0.000000E+00 e 0 0 0 0 175 116.593 4.096 8.096 1 U 2.770000E+07 0.000000E+00 e 0 0 0 0 176 116.451 7.499 8.097 1 U 1.100000E+07 0.000000E+00 e 0 0 0 0 177 118.525 1.428 7.892 1 U 8.300000E+06 0.000000E+00 e 0 0 0 0 178 118.391 7.897 7.897 1 U 7.190000E+08 0.000000E+00 e 0 0 0 0 179 118.347 0.874 7.895 1 U 1.790000E+07 0.000000E+00 e 0 0 0 0 180 118.288 8.106 7.898 1 U 1.020000E+08 0.000000E+00 e 0 0 0 0 181 118.300 2.566 7.898 1 U 4.560000E+07 0.000000E+00 e 0 0 0 0 182 118.283 2.429 7.897 1 U 4.870000E+07 0.000000E+00 e 0 0 0 0 183 118.302 1.072 7.915 1 U 1.020000E+07 0.000000E+00 e 0 0 0 0 184 118.168 4.543 7.898 1 U 1.750000E+07 0.000000E+00 e 0 0 0 0 185 118.164 1.052 7.898 1 U 1.570000E+07 0.000000E+00 e 0 0 0 0 186 111.134 2.720 7.487 1 U 8.640000E+06 0.000000E+00 e 0 0 0 0 187 111.151 2.424 7.484 1 U 2.760000E+07 0.000000E+00 e 0 0 0 0 188 111.057 2.202 7.484 1 U 2.230000E+07 0.000000E+00 e 0 0 0 0 189 111.224 1.580 6.843 1 U 8.750000E+06 0.000000E+00 e 0 0 0 0 190 111.065 7.484 6.843 1 U 5.900000E+08 0.000000E+00 e 0 0 0 0 191 111.062 2.429 6.843 1 U 1.870000E+07 0.000000E+00 e 0 0 0 0 192 111.057 2.201 6.842 1 U 1.320000E+07 0.000000E+00 e 0 0 0 0 193 110.979 2.715 6.844 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 194 117.046 7.474 8.181 1 U 9.460000E+06 0.000000E+00 e 0 0 0 0 195 117.063 4.316 8.188 1 U 1.040000E+07 0.000000E+00 e 0 0 0 0 196 117.024 1.966 8.188 1 U 9.900000E+06 0.000000E+00 e 0 0 0 0 197 116.929 7.692 8.186 1 U 9.190000E+06 0.000000E+00 e 0 0 0 0 198 116.926 7.467 8.189 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 199 116.958 6.951 8.185 1 U 5.640000E+07 0.000000E+00 e 0 0 0 0 200 116.966 4.027 8.185 1 U 9.960000E+07 0.000000E+00 e 0 0 0 0 201 117.017 2.670 8.183 1 U 1.260000E+07 0.000000E+00 e 0 0 0 0 202 117.001 2.581 8.186 1 U 1.460000E+07 0.000000E+00 e 0 0 0 0 203 116.959 2.197 8.185 1 U 7.580000E+07 0.000000E+00 e 0 0 0 0 204 116.962 1.978 8.182 1 U 1.160000E+07 0.000000E+00 e 0 0 0 0 205 116.952 1.637 8.185 1 U 1.160000E+08 0.000000E+00 e 0 0 0 0 206 116.955 1.386 8.185 1 U 2.610000E+07 0.000000E+00 e 0 0 0 0 207 116.934 1.090 8.185 1 U 7.430000E+07 0.000000E+00 e 0 0 0 0 208 116.919 0.889 8.186 1 U 8.310000E+06 0.000000E+00 e 0 0 0 0 209 116.801 2.654 8.193 1 U 1.160000E+07 0.000000E+00 e 0 0 0 0 210 120.195 2.674 6.955 1 U 9.200000E+06 0.000000E+00 e 0 0 0 0 211 120.075 8.556 6.967 1 U 8.450000E+06 0.000000E+00 e 0 0 0 0 212 120.075 8.556 6.953 1 U 1.730000E+07 0.000000E+00 e 0 0 0 0 213 120.096 8.183 6.953 1 U 6.140000E+07 0.000000E+00 e 0 0 0 0 214 120.097 7.667 6.953 1 U 9.840000E+07 0.000000E+00 e 0 0 0 0 215 120.102 7.471 6.953 1 U 8.020000E+07 0.000000E+00 e 0 0 0 0 216 120.081 4.338 6.955 1 U 3.010000E+07 0.000000E+00 e 0 0 0 0 217 120.091 3.988 6.953 1 U 8.480000E+07 0.000000E+00 e 0 0 0 0 218 120.089 3.270 6.953 1 U 8.540000E+07 0.000000E+00 e 0 0 0 0 219 120.075 3.110 6.954 1 U 6.140000E+07 0.000000E+00 e 0 0 0 0 220 120.108 1.638 6.953 1 U 4.930000E+07 0.000000E+00 e 0 0 0 0 221 120.163 0.859 6.935 1 U 1.340000E+07 0.000000E+00 e 0 0 0 0 222 120.061 1.402 6.938 1 U 9.480000E+06 0.000000E+00 e 0 0 0 0 223 120.023 1.373 6.953 1 U 1.770000E+07 0.000000E+00 e 0 0 0 0 224 130.122 3.275 10.555 1 U 1.090000E+07 0.000000E+00 e 0 0 0 0 225 130.088 3.276 10.563 1 U 9.710000E+06 0.000000E+00 e 0 0 0 0 226 129.993 7.599 10.556 1 U 6.780000E+07 0.000000E+00 e 0 0 0 0 227 129.991 7.467 10.557 1 U 1.360000E+08 0.000000E+00 e 0 0 0 0 228 129.991 6.949 10.556 1 U 2.360000E+07 0.000000E+00 e 0 0 0 0 229 129.999 3.117 10.557 1 U 8.310000E+06 0.000000E+00 e 0 0 0 0 230 129.991 2.624 10.556 1 U 3.410000E+07 0.000000E+00 e 0 0 0 0 231 129.912 7.069 10.558 1 U 8.330000E+06 0.000000E+00 e 0 0 0 0 232 117.160 1.068 7.678 1 U 1.370000E+07 0.000000E+00 e 0 0 0 0 233 117.020 3.524 7.666 1 U 4.470000E+07 0.000000E+00 e 0 0 0 0 234 117.038 3.269 7.667 1 U 4.740000E+07 0.000000E+00 e 0 0 0 0 235 117.028 1.618 7.670 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 236 117.005 8.552 7.668 1 U 6.760000E+07 0.000000E+00 e 0 0 0 0 237 117.008 8.178 7.663 1 U 1.050000E+07 0.000000E+00 e 0 0 0 0 238 116.992 8.173 7.679 1 U 8.260000E+06 0.000000E+00 e 0 0 0 0 239 117.003 6.954 7.666 1 U 7.810000E+07 0.000000E+00 e 0 0 0 0 240 116.946 4.295 7.663 1 U 8.610000E+06 0.000000E+00 e 0 0 0 0 241 117.012 4.001 7.667 1 U 5.610000E+07 0.000000E+00 e 0 0 0 0 242 117.014 3.113 7.667 1 U 3.680000E+07 0.000000E+00 e 0 0 0 0 243 116.975 1.414 7.667 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 244 116.997 1.084 7.673 1 U 1.340000E+07 0.000000E+00 e 0 0 0 0 245 116.989 1.079 7.665 1 U 1.440000E+07 0.000000E+00 e 0 0 0 0 246 117.000 1.073 7.659 1 U 1.430000E+07 0.000000E+00 e 0 0 0 0 247 117.011 0.847 7.668 1 U 1.330000E+08 0.000000E+00 e 0 0 0 0 248 116.837 8.198 7.670 1 U 9.110000E+06 0.000000E+00 e 0 0 0 0 249 118.517 6.763 8.552 1 U 8.430000E+06 0.000000E+00 e 0 0 0 0 250 118.348 8.183 8.560 1 U 1.170000E+07 0.000000E+00 e 0 0 0 0 251 118.397 7.693 8.556 1 U 8.210000E+07 0.000000E+00 e 0 0 0 0 252 118.382 6.956 8.555 1 U 1.140000E+07 0.000000E+00 e 0 0 0 0 253 118.379 4.018 8.556 1 U 1.050000E+08 0.000000E+00 e 0 0 0 0 254 118.414 3.527 8.557 1 U 2.250000E+07 0.000000E+00 e 0 0 0 0 255 118.391 3.234 8.537 1 U 9.070000E+06 0.000000E+00 e 0 0 0 0 256 118.387 1.975 8.556 1 U 1.580000E+08 0.000000E+00 e 0 0 0 0 257 118.412 0.828 8.556 1 U 5.460000E+07 0.000000E+00 e 0 0 0 0 258 117.249 3.511 7.744 1 U 8.780000E+06 0.000000E+00 e 0 0 0 0 259 117.228 0.951 7.741 1 U 4.630000E+07 0.000000E+00 e 0 0 0 0 260 117.228 0.821 7.736 1 U 1.380000E+07 0.000000E+00 e 0 0 0 0 261 117.211 4.008 7.742 1 U 5.570000E+07 0.000000E+00 e 0 0 0 0 262 117.219 3.793 7.742 1 U 7.490000E+07 0.000000E+00 e 0 0 0 0 263 117.207 3.515 7.758 1 U 8.830000E+06 0.000000E+00 e 0 0 0 0 264 117.151 3.233 7.742 1 U 1.100000E+07 0.000000E+00 e 0 0 0 0 265 117.214 2.175 7.741 1 U 1.540000E+08 0.000000E+00 e 0 0 0 0 266 117.216 1.976 7.742 1 U 9.010000E+07 0.000000E+00 e 0 0 0 0 267 117.211 1.084 7.741 1 U 1.360000E+08 0.000000E+00 e 0 0 0 0 268 117.206 0.811 7.743 1 U 1.220000E+07 0.000000E+00 e 0 0 0 0 269 117.105 8.194 7.744 1 U 1.110000E+07 0.000000E+00 e 0 0 0 0 270 117.071 6.963 7.738 1 U 8.650000E+06 0.000000E+00 e 0 0 0 0 271 118.746 8.552 7.804 1 U 8.200000E+06 0.000000E+00 e 0 0 0 0 272 118.554 7.814 7.816 1 U 5.340000E+08 0.000000E+00 e 0 0 0 0 273 118.552 7.519 7.816 1 U 3.160000E+07 0.000000E+00 e 0 0 0 0 274 118.553 3.790 7.815 1 U 2.710000E+07 0.000000E+00 e 0 0 0 0 275 118.545 1.081 7.817 1 U 3.220000E+07 0.000000E+00 e 0 0 0 0 276 118.557 0.956 7.816 1 U 4.190000E+07 0.000000E+00 e 0 0 0 0 277 118.571 0.758 7.817 1 U 3.740000E+07 0.000000E+00 e 0 0 0 0 278 118.534 8.761 7.816 1 U 6.720000E+07 0.000000E+00 e 0 0 0 0 279 118.523 8.181 7.816 1 U 2.230000E+07 0.000000E+00 e 0 0 0 0 280 118.445 8.089 7.817 1 U 8.840000E+06 0.000000E+00 e 0 0 0 0 281 118.534 8.076 7.812 1 U 1.010000E+07 0.000000E+00 e 0 0 0 0 282 118.540 7.385 7.836 1 U 8.340000E+06 0.000000E+00 e 0 0 0 0 283 118.535 7.398 7.817 1 U 2.800000E+07 0.000000E+00 e 0 0 0 0 284 118.535 7.030 7.815 1 U 3.440000E+07 0.000000E+00 e 0 0 0 0 285 118.541 4.109 7.815 1 U 6.430000E+07 0.000000E+00 e 0 0 0 0 286 118.538 3.427 7.816 1 U 1.450000E+08 0.000000E+00 e 0 0 0 0 287 118.529 2.181 7.816 1 U 7.610000E+07 0.000000E+00 e 0 0 0 0 288 118.514 1.600 7.819 1 U 8.890000E+06 0.000000E+00 e 0 0 0 0 289 118.541 1.307 7.818 1 U 2.090000E+07 0.000000E+00 e 0 0 0 0 290 119.268 7.647 8.765 1 U 1.010000E+07 0.000000E+00 e 0 0 0 0 291 119.270 1.308 8.762 1 U 1.450000E+07 0.000000E+00 e 0 0 0 0 292 119.225 8.763 8.764 1 U 3.570000E+08 0.000000E+00 e 0 0 0 0 293 119.228 8.182 8.764 1 U 6.190000E+07 0.000000E+00 e 0 0 0 0 294 119.239 7.025 8.763 1 U 3.150000E+07 0.000000E+00 e 0 0 0 0 295 119.226 4.028 8.764 1 U 7.670000E+07 0.000000E+00 e 0 0 0 0 296 119.167 3.797 8.763 1 U 8.180000E+06 0.000000E+00 e 0 0 0 0 297 119.236 3.423 8.763 1 U 5.210000E+07 0.000000E+00 e 0 0 0 0 298 119.224 2.033 8.764 1 U 6.850000E+07 0.000000E+00 e 0 0 0 0 299 119.225 1.045 8.764 1 U 4.210000E+07 0.000000E+00 e 0 0 0 0 300 119.237 0.788 8.762 1 U 2.430000E+07 0.000000E+00 e 0 0 0 0 301 119.539 1.427 8.170 1 U 8.580000E+06 0.000000E+00 e 0 0 0 0 302 119.376 8.451 8.181 1 U 1.530000E+07 0.000000E+00 e 0 0 0 0 303 119.357 8.181 8.180 1 U 7.940000E+08 0.000000E+00 e 0 0 0 0 304 119.369 7.641 8.181 1 U 8.350000E+07 0.000000E+00 e 0 0 0 0 305 119.356 4.686 8.181 1 U 8.470000E+07 0.000000E+00 e 0 0 0 0 306 119.357 4.018 8.179 1 U 5.180000E+07 0.000000E+00 e 0 0 0 0 307 119.337 7.806 8.182 1 U 1.940000E+07 0.000000E+00 e 0 0 0 0 308 119.302 2.989 8.177 1 U 1.080000E+07 0.000000E+00 e 0 0 0 0 309 119.334 2.812 8.180 1 U 9.050000E+07 0.000000E+00 e 0 0 0 0 310 119.349 2.725 8.180 1 U 1.220000E+08 0.000000E+00 e 0 0 0 0 311 119.332 2.025 8.180 1 U 4.780000E+07 0.000000E+00 e 0 0 0 0 312 119.337 1.565 8.180 1 U 3.550000E+07 0.000000E+00 e 0 0 0 0 313 119.352 0.927 8.181 1 U 2.140000E+07 0.000000E+00 e 0 0 0 0 314 119.673 4.118 7.625 1 U 8.690000E+06 0.000000E+00 e 0 0 0 0 315 119.605 8.467 7.642 1 U 5.400000E+07 0.000000E+00 e 0 0 0 0 316 119.631 4.115 7.643 1 U 2.270000E+07 0.000000E+00 e 0 0 0 0 317 119.586 3.977 7.642 1 U 2.010000E+08 0.000000E+00 e 0 0 0 0 318 119.567 3.796 7.642 1 U 1.810000E+07 0.000000E+00 e 0 0 0 0 319 119.587 3.049 7.641 1 U 2.550000E+07 0.000000E+00 e 0 0 0 0 320 119.586 1.571 7.642 1 U 7.400000E+07 0.000000E+00 e 0 0 0 0 321 119.439 0.895 7.637 1 U 1.080000E+07 0.000000E+00 e 0 0 0 0 322 107.682 7.642 8.468 1 U 5.240000E+07 0.000000E+00 e 0 0 0 0 323 107.776 2.363 8.471 1 U 8.790000E+06 0.000000E+00 e 0 0 0 0 324 107.692 1.577 8.470 1 U 1.900000E+07 0.000000E+00 e 0 0 0 0 325 107.694 0.960 8.470 1 U 1.980000E+07 0.000000E+00 e 0 0 0 0 326 107.670 7.891 8.467 1 U 4.410000E+07 0.000000E+00 e 0 0 0 0 327 107.645 4.114 8.469 1 U 1.230000E+07 0.000000E+00 e 0 0 0 0 328 107.661 3.960 8.469 1 U 1.840000E+08 0.000000E+00 e 0 0 0 0 329 107.658 3.755 8.469 1 U 1.280000E+08 0.000000E+00 e 0 0 0 0 330 107.600 3.012 8.470 1 U 1.090000E+07 0.000000E+00 e 0 0 0 0 331 107.667 1.835 8.468 1 U 4.120000E+07 0.000000E+00 e 0 0 0 0 332 119.287 1.462 7.893 1 U 8.860000E+06 0.000000E+00 e 0 0 0 0 333 119.196 8.470 7.888 1 U 9.170000E+07 0.000000E+00 e 0 0 0 0 334 119.190 7.889 7.887 1 U 1.050000E+09 0.000000E+00 e 0 0 0 0 335 119.175 4.304 7.888 1 U 9.590000E+07 0.000000E+00 e 0 0 0 0 336 119.193 3.754 7.888 1 U 6.850000E+07 0.000000E+00 e 0 0 0 0 337 119.175 2.345 7.888 1 U 7.440000E+07 0.000000E+00 e 0 0 0 0 338 119.175 1.996 7.888 1 U 1.260000E+08 0.000000E+00 e 0 0 0 0 339 119.150 3.951 7.889 1 U 6.920000E+07 0.000000E+00 e 0 0 0 0 340 119.089 2.138 7.889 1 U 6.750000E+07 0.000000E+00 e 0 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5.680000E+07 0.000000E+00 e 0 0 0 0 357 130.579 1.846 7.907 1 U 3.430000E+07 0.000000E+00 e 0 0 0 0 358 130.557 1.849 7.899 1 U 3.420000E+07 0.000000E+00 e 0 0 0 0 359 130.570 1.378 7.907 1 U 4.660000E+07 0.000000E+00 e 0 0 0 0 360 130.550 1.378 7.898 1 U 5.110000E+07 0.000000E+00 e 0 0 0 0 361 130.572 0.910 7.907 1 U 4.000000E+07 0.000000E+00 e 0 0 0 0 362 130.543 0.912 7.898 1 U 4.310000E+07 0.000000E+00 e 0 0 0 0 363 130.387 1.398 7.887 1 U 9.740000E+06 0.000000E+00 e 0 0 0 0 364 123.477 6.973 8.476 1 U 4.230000E+06 0.000000E+00 e 0 0 0 0 365 117.694 3.205 8.441 1 U 1.730000E+06 0.000000E+00 e 0 0 0 0 366 117.010 0.819 7.981 1 U 3.980000E+06 0.000000E+00 e 0 0 0 0 367 122.376 2.166 8.521 1 U 5.500000E+06 0.000000E+00 e 0 0 0 0 368 122.380 0.831 8.523 1 U 9.640000E+06 0.000000E+00 e 0 0 0 0 369 109.391 3.912 7.340 1 U 1.820000E+06 0.000000E+00 e 0 0 0 0 370 118.862 2.307 8.585 1 U 2.330000E+06 0.000000E+00 e 0 0 0 0 371 119.520 2.271 8.286 1 U 1.870000E+06 0.000000E+00 e 0 0 0 0 372 122.561 3.184 9.520 1 U 5.460000E+06 0.000000E+00 e 0 0 0 0 373 122.511 3.432 9.521 1 U 6.090000E+06 0.000000E+00 e 0 0 0 0 374 112.168 1.949 7.611 1 U 1.520000E+07 0.000000E+00 e 0 0 0 0 375 112.709 2.550 7.475 1 U 2.200000E+06 0.000000E+00 e 0 0 0 0 376 121.600 7.584 8.527 1 U 2.760000E+06 0.000000E+00 e 0 0 0 0 377 120.638 1.318 8.953 1 U 2.450000E+06 0.000000E+00 e 0 0 0 0 378 120.724 1.528 7.641 1 U 4.640000E+06 0.000000E+00 e 0 0 0 0 379 116.027 -0.532 8.408 1 U 1.790000E+06 0.000000E+00 e 0 0 0 0 380 121.012 7.255 8.366 1 U 1.660000E+06 0.000000E+00 e 0 0 0 0 381 119.647 1.201 7.460 1 U 4.140000E+06 0.000000E+00 e 0 0 0 0 382 120.272 2.369 9.244 1 U 6.880000E+06 0.000000E+00 e 0 0 0 0 383 122.581 2.002 7.401 1 U 5.050000E+06 0.000000E+00 e 0 0 0 0 384 112.801 7.847 7.023 1 U 3.320000E+06 0.000000E+00 e 0 0 0 0 385 119.110 2.602 8.469 1 U 1.900000E+06 0.000000E+00 e 0 0 0 0 386 118.909 1.353 8.476 1 U 2.250000E+06 0.000000E+00 e 0 0 0 0 387 118.652 2.592 8.752 1 U 1.760000E+07 0.000000E+00 e 0 0 0 0 388 118.656 0.980 8.753 1 U 5.030000E+06 0.000000E+00 e 0 0 0 0 389 114.145 8.506 6.988 1 U 1.620000E+06 0.000000E+00 e 0 0 0 0 390 129.829 1.692 10.217 1 U 2.180000E+07 0.000000E+00 e 0 0 0 0 391 116.648 2.200 8.095 1 U 1.850000E+07 0.000000E+00 e 0 0 0 0 392 116.648 1.832 8.099 1 U 6.860000E+07 0.000000E+00 e 0 0 0 0 393 116.515 4.572 8.102 1 U 1.050000E+07 0.000000E+00 e 0 0 0 0 394 118.334 2.728 7.899 1 U 1.640000E+07 0.000000E+00 e 0 0 0 0 395 118.283 2.205 7.898 1 U 2.040000E+08 0.000000E+00 e 0 0 0 0 396 118.295 1.827 7.892 1 U 1.750000E+07 0.000000E+00 e 0 0 0 0 397 118.145 6.945 7.898 1 U 1.140000E+07 0.000000E+00 e 0 0 0 0 398 111.279 1.948 7.484 1 U 8.790000E+06 0.000000E+00 e 0 0 0 0 399 111.085 1.948 6.843 1 U 8.310000E+06 0.000000E+00 e 0 0 0 0 400 111.114 1.721 6.844 1 U 9.560000E+06 0.000000E+00 e 0 0 0 0 401 120.181 1.988 6.953 1 U 1.120000E+07 0.000000E+00 e 0 0 0 0 402 120.096 1.086 6.953 1 U 5.290000E+07 0.000000E+00 e 0 0 0 0 403 130.107 4.341 10.576 1 U 9.910000E+06 0.000000E+00 e 0 0 0 0 404 130.020 1.079 10.558 1 U 1.540000E+07 0.000000E+00 e 0 0 0 0 405 116.972 1.972 7.666 1 U 2.320000E+07 0.000000E+00 e 0 0 0 0 406 118.406 1.087 8.563 1 U 1.270000E+07 0.000000E+00 e 0 0 0 0 407 118.350 1.081 8.553 1 U 1.410000E+07 0.000000E+00 e 0 0 0 0 408 117.240 7.495 7.743 1 U 1.960000E+07 0.000000E+00 e 0 0 0 0 409 117.239 3.418 7.743 1 U 1.090000E+07 0.000000E+00 e 0 0 0 0 410 117.135 7.381 7.737 1 U 8.380000E+06 0.000000E+00 e 0 0 0 0 411 117.076 3.432 7.738 1 U 1.150000E+07 0.000000E+00 e 0 0 0 0 412 118.579 7.963 7.816 1 U 1.970000E+07 0.000000E+00 e 0 0 0 0 413 118.522 8.575 7.819 1 U 1.310000E+07 0.000000E+00 e 0 0 0 0 414 118.469 1.504 7.818 1 U 9.770000E+06 0.000000E+00 e 0 0 0 0 415 119.116 1.572 8.745 1 U 1.250000E+07 0.000000E+00 e 0 0 0 0 416 119.370 1.058 8.182 1 U 2.050000E+07 0.000000E+00 e 0 0 0 0 417 119.592 1.840 7.643 1 U 1.560000E+08 0.000000E+00 e 0 0 0 0 418 119.149 1.467 7.891 1 U 9.010000E+06 0.000000E+00 e 0 0 0 0 419 121.770 1.915 8.477 1 U 1.360000E+08 0.000000E+00 e 0 0 0 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 . . N 15 N . . 2240.29 Hz . . . 119.000 . . 30765 5 2 . . H 1 HN . . 13586.957 Hz . . . 4.780 . . 30765 5 3 . . H 1 H . . 11235.955 Hz . . . 4.780 . . 30765 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 6 _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 19 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY filtered-edited' _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 # Number of peaks 98 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #SPECTRUM C13NOESY C H HC 1 31.810 2.317 2.417 1 U 1.410000E+05 0.000000E+00 e 0 0 0 0 2 31.666 2.308 2.444 1 U 1.480000E+05 0.000000E+00 e 0 0 0 0 3 38.994 2.670 2.852 1 U 2.010000E+05 0.000000E+00 e 0 0 0 0 4 38.991 2.657 2.801 1 U 2.070000E+05 0.000000E+00 e 0 0 0 0 5 59.321 4.198 4.345 1 U 2.830000E+05 0.000000E+00 e 0 0 0 0 6 52.850 4.187 4.337 1 U 5.040000E+05 0.000000E+00 e 0 0 0 0 7 19.149 1.542 1.408 1 U 1.570000E+06 0.000000E+00 e 0 0 0 0 8 19.067 4.762 1.403 1 U 2.330000E+05 0.000000E+00 e 0 0 0 0 9 63.738 3.748 3.884 1 U 1.580000E+06 0.000000E+00 e 0 0 0 0 10 56.845 4.363 4.295 1 U 1.370000E+05 0.000000E+00 e 0 0 0 0 11 56.695 4.170 4.292 1 U 2.390000E+05 0.000000E+00 e 0 0 0 0 12 56.641 4.425 4.300 1 U 1.510000E+05 0.000000E+00 e 0 0 0 0 13 56.526 4.724 4.296 1 U 1.970000E+05 0.000000E+00 e 0 0 0 0 14 32.656 1.663 1.804 1 U 1.220000E+05 0.000000E+00 e 0 0 0 0 15 42.132 4.149 3.006 1 U 1.700000E+05 0.000000E+00 e 0 0 0 0 16 42.060 1.614 2.995 1 U 2.230000E+05 0.000000E+00 e 0 0 0 0 17 42.056 1.413 2.999 1 U 2.280000E+05 0.000000E+00 e 0 0 0 0 18 41.958 7.081 2.986 1 U 1.310000E+05 0.000000E+00 e 0 0 0 0 19 24.799 4.724 1.423 1 U 2.130000E+05 0.000000E+00 e 0 0 0 0 20 24.654 4.721 1.419 1 U 2.160000E+05 0.000000E+00 e 0 0 0 0 21 38.820 1.743 1.893 1 U 1.130000E+05 0.000000E+00 e 0 0 0 0 22 27.584 1.024 1.206 1 U 1.400000E+05 0.000000E+00 e 0 0 0 0 23 17.669 1.073 0.937 1 U 1.420000E+05 0.000000E+00 e 0 0 0 0 24 17.736 0.817 0.919 1 U 2.110000E+05 0.000000E+00 e 0 0 0 0 25 32.370 0.908 1.914 1 U 1.820000E+05 0.000000E+00 e 0 0 0 0 26 32.274 2.008 1.913 1 U 2.480000E+05 0.000000E+00 e 0 0 0 0 27 32.237 0.885 1.914 1 U 1.830000E+05 0.000000E+00 e 0 0 0 0 28 117.799 4.787 6.962 1 U 3.860000E+05 0.000000E+00 e 0 0 0 0 29 29.318 1.820 1.677 1 U 4.480000E+05 0.000000E+00 e 0 0 0 0 30 29.296 1.534 1.682 1 U 5.040000E+05 0.000000E+00 e 0 0 0 0 31 24.839 1.843 1.407 1 U 1.570000E+05 0.000000E+00 e 0 0 0 0 32 23.688 7.015 1.196 1 U 2.840000E+05 0.000000E+00 e 0 0 0 0 33 23.658 6.811 1.189 1 U 2.210000E+05 0.000000E+00 e 0 0 0 0 34 60.519 0.852 3.659 1 U 5.180000E+05 0.000000E+00 e 0 0 0 0 35 29.837 0.978 1.705 1 U 3.700000E+05 0.000000E+00 e 0 0 0 0 36 42.103 4.767 2.917 1 U 2.260000E+06 0.000000E+00 e 0 0 0 0 37 42.067 1.663 2.928 1 U 2.730000E+05 0.000000E+00 e 0 0 0 0 38 41.892 1.863 2.934 1 U 2.950000E+05 0.000000E+00 e 0 0 0 0 39 25.697 0.933 1.347 1 U 2.690000E+05 0.000000E+00 e 0 0 0 0 40 36.544 2.158 2.306 1 U 3.040000E+05 0.000000E+00 e 0 0 0 0 41 17.539 0.889 1.429 1 U 9.110000E+05 0.000000E+00 e 0 0 0 0 42 58.899 0.955 4.115 1 U 3.830000E+05 0.000000E+00 e 0 0 0 0 43 41.085 0.941 1.998 1 U 1.070000E+05 0.000000E+00 e 0 0 0 0 44 41.103 0.963 1.697 1 U 1.380000E+05 0.000000E+00 e 0 0 0 0 45 25.326 1.702 0.915 1 U 1.820000E+05 0.000000E+00 e 0 0 0 0 46 24.388 4.775 0.955 1 U 2.640000E+05 0.000000E+00 e 0 0 0 0 47 24.360 1.668 0.962 1 U 1.420000E+05 0.000000E+00 e 0 0 0 0 48 24.221 1.546 0.958 1 U 1.410000E+05 0.000000E+00 e 0 0 0 0 49 24.258 0.915 0.965 1 U 1.380000E+06 0.000000E+00 e 0 0 0 0 50 24.139 3.801 0.957 1 U 1.330000E+05 0.000000E+00 e 0 0 0 0 51 24.197 1.573 0.958 1 U 1.380000E+05 0.000000E+00 e 0 0 0 0 52 38.721 0.902 3.071 1 U 1.140000E+05 0.000000E+00 e 0 0 0 0 53 38.426 4.568 2.749 1 U 1.100000E+05 0.000000E+00 e 0 0 0 0 54 38.244 4.552 2.752 1 U 1.040000E+05 0.000000E+00 e 0 0 0 0 55 34.443 2.346 2.561 1 U 1.570000E+05 0.000000E+00 e 0 0 0 0 56 32.447 1.715 1.880 1 U 1.700000E+05 0.000000E+00 e 0 0 0 0 57 36.786 2.277 2.436 1 U 2.230000E+05 0.000000E+00 e 0 0 0 0 58 34.639 2.802 2.763 1 U 1.070000E+05 0.000000E+00 e 0 0 0 0 59 58.499 2.142 4.187 1 U 1.310000E+05 0.000000E+00 e 0 0 0 0 60 25.087 7.026 -0.194 1 U 1.440000E+05 0.000000E+00 e 0 0 0 0 61 58.693 4.122 4.218 1 U 1.970000E+05 0.000000E+00 e 0 0 0 0 62 32.762 0.900 1.858 1 U 1.150000E+05 0.000000E+00 e 0 0 0 0 63 29.856 4.766 1.701 1 U 5.770000E+05 0.000000E+00 e 0 0 0 0 64 31.807 0.866 2.192 1 U 1.080000E+05 0.000000E+00 e 0 0 0 0 65 42.176 1.650 1.694 1 U 1.730000E+05 0.000000E+00 e 0 0 0 0 66 42.173 0.941 1.656 1 U 1.010000E+05 0.000000E+00 e 0 0 0 0 67 23.889 0.904 0.695 1 U 2.600000E+05 0.000000E+00 e 0 0 0 0 68 23.844 0.630 0.695 1 U 1.600000E+05 0.000000E+00 e 0 0 0 0 69 23.796 4.772 0.691 1 U 2.210000E+05 0.000000E+00 e 0 0 0 0 70 23.793 3.042 0.693 1 U 2.010000E+05 0.000000E+00 e 0 0 0 0 71 23.783 1.843 0.696 1 U 1.900000E+05 0.000000E+00 e 0 0 0 0 72 23.780 1.546 0.692 1 U 1.750000E+05 0.000000E+00 e 0 0 0 0 73 26.501 0.940 0.210 1 U 3.990000E+05 0.000000E+00 e 0 0 0 0 74 42.694 0.942 1.629 1 U 1.020000E+05 0.000000E+00 e 0 0 0 0 75 22.559 7.532 0.820 1 U 1.350000E+05 0.000000E+00 e 0 0 0 0 76 45.834 4.764 3.950 1 U 4.320000E+05 0.000000E+00 e 0 0 0 0 77 32.765 4.368 1.784 1 U 1.170000E+05 0.000000E+00 e 0 0 0 0 78 22.082 4.749 0.801 1 U 1.310000E+05 0.000000E+00 e 0 0 0 0 79 65.740 4.788 4.124 1 U 2.460000E+05 0.000000E+00 e 0 0 0 0 80 66.529 4.773 3.558 1 U 1.270000E+05 0.000000E+00 e 0 0 0 0 81 66.415 6.767 3.533 1 U 1.460000E+05 0.000000E+00 e 0 0 0 0 82 14.867 7.710 0.741 1 U 1.740000E+05 0.000000E+00 e 0 0 0 0 83 14.805 7.013 0.742 1 U 3.020000E+05 0.000000E+00 e 0 0 0 0 84 14.671 2.155 0.749 1 U 1.900000E+05 0.000000E+00 e 0 0 0 0 85 18.012 4.757 0.957 1 U 2.160000E+05 0.000000E+00 e 0 0 0 0 86 39.004 6.229 0.553 1 U 2.560000E+05 0.000000E+00 e 0 0 0 0 87 23.132 6.625 -0.552 1 U 3.540000E+05 0.000000E+00 e 0 0 0 0 88 22.958 6.234 -0.558 1 U 2.720000E+05 0.000000E+00 e 0 0 0 0 89 31.097 8.487 2.974 1 U 1.120000E+05 0.000000E+00 e 0 0 0 0 90 43.132 1.565 1.673 1 U 1.930000E+05 0.000000E+00 e 0 0 0 0 91 131.361 0.917 7.229 1 U 1.850000E+05 0.000000E+00 e 0 0 0 0 92 131.199 3.065 7.221 1 U 1.090000E+05 0.000000E+00 e 0 0 0 0 93 117.749 6.917 6.754 1 U 1.350000E+05 0.000000E+00 e 0 0 0 0 94 129.987 7.207 7.268 1 U 1.320000E+05 0.000000E+00 e 0 0 0 0 95 129.972 7.146 7.279 1 U 1.380000E+05 0.000000E+00 e 0 0 0 0 96 137.433 7.051 8.393 1 U 1.290000E+05 0.000000E+00 e 0 0 0 0 97 120.000 8.354 7.052 1 U 1.100000E+05 0.000000E+00 e 0 0 0 0 98 119.845 6.889 7.073 1 U 5.220000E+05 0.000000E+00 e 0 0 0 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 . . C 13 C . aliased 3015.682 Hz . . . 67.000 . . 30765 6 2 . . H 1 H . . 7978.723 Hz . . . 4.771 . . 30765 6 3 . . H 1 H . . 5995.204 Hz . . . 4.771 . . 30765 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 33 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY filtered-edited' _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 # Number of peaks 98 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #SPECTRUM C13NOESY C H HC 1 55.265 4.401 4.436 1 U 6.740000E+05 0.000000E+00 e 0 0 0 0 2 50.864 3.877 3.785 1 U 1.730000E+06 0.000000E+00 e 0 0 0 0 3 25.055 0.852 0.915 1 U 5.280000E+06 0.000000E+00 e 0 0 0 0 4 23.465 2.342 0.848 1 U 3.640000E+05 0.000000E+00 e 0 0 0 0 5 23.242 4.114 0.846 1 U 5.650000E+05 0.000000E+00 e 0 0 0 0 6 21.499 1.379 1.220 1 U 2.860000E+05 0.000000E+00 e 0 0 0 0 7 19.234 4.340 1.411 1 U 4.000000E+05 0.000000E+00 e 0 0 0 0 8 63.881 3.730 3.865 1 U 3.300000E+06 0.000000E+00 e 0 0 0 0 9 63.845 4.376 3.883 1 U 6.000000E+05 0.000000E+00 e 0 0 0 0 10 29.755 2.361 2.121 1 U 5.760000E+05 0.000000E+00 e 0 0 0 0 11 36.324 2.347 2.251 1 U 1.510000E+06 0.000000E+00 e 0 0 0 0 12 36.317 2.319 2.253 1 U 1.510000E+06 0.000000E+00 e 0 0 0 0 13 58.730 4.368 4.433 1 U 6.900000E+05 0.000000E+00 e 0 0 0 0 14 58.666 4.327 4.432 1 U 7.140000E+05 0.000000E+00 e 0 0 0 0 15 32.270 4.018 2.141 1 U 3.560000E+05 0.000000E+00 e 0 0 0 0 16 54.026 2.647 4.670 1 U 4.870000E+05 0.000000E+00 e 0 0 0 0 17 38.788 4.763 2.807 1 U 9.360000E+05 0.000000E+00 e 0 0 0 0 18 13.049 0.979 0.853 1 U 1.020000E+06 0.000000E+00 e 0 0 0 0 19 27.910 0.902 1.178 1 U 3.490000E+05 0.000000E+00 e 0 0 0 0 20 27.631 0.962 1.178 1 U 3.690000E+05 0.000000E+00 e 0 0 0 0 21 17.686 1.669 0.874 1 U 4.250000E+05 0.000000E+00 e 0 0 0 0 22 42.084 1.594 1.585 1 U 1.100000E+06 0.000000E+00 e 0 0 0 0 23 56.751 4.281 4.262 1 U 7.620000E+05 0.000000E+00 e 0 0 0 0 24 32.992 2.104 1.842 1 U 3.450000E+05 0.000000E+00 e 0 0 0 0 25 29.216 1.734 1.653 1 U 1.300000E+06 0.000000E+00 e 0 0 0 0 26 24.904 1.635 1.381 1 U 6.640000E+05 0.000000E+00 e 0 0 0 0 27 33.923 2.264 2.363 1 U 8.450000E+05 0.000000E+00 e 0 0 0 0 28 58.529 3.968 4.414 1 U 3.190000E+05 0.000000E+00 e 0 0 0 0 29 45.499 3.884 3.934 1 U 4.000000E+05 0.000000E+00 e 0 0 0 0 30 45.371 3.877 3.934 1 U 4.040000E+05 0.000000E+00 e 0 0 0 0 31 19.362 4.325 1.334 1 U 3.110000E+05 0.000000E+00 e 0 0 0 0 32 27.296 1.433 1.488 1 U 5.760000E+05 0.000000E+00 e 0 0 0 0 33 27.255 1.074 1.468 1 U 3.310000E+05 0.000000E+00 e 0 0 0 0 34 27.245 1.038 1.468 1 U 3.370000E+05 0.000000E+00 e 0 0 0 0 35 42.224 4.782 3.001 1 U 1.250000E+06 0.000000E+00 e 0 0 0 0 36 42.229 1.738 2.995 1 U 5.310000E+05 0.000000E+00 e 0 0 0 0 37 42.186 1.313 2.989 1 U 3.870000E+05 0.000000E+00 e 0 0 0 0 38 41.989 1.950 3.004 1 U 3.400000E+05 0.000000E+00 e 0 0 0 0 39 42.208 1.724 1.628 1 U 1.080000E+06 0.000000E+00 e 0 0 0 0 40 42.234 1.650 1.633 1 U 1.080000E+06 0.000000E+00 e 0 0 0 0 41 24.324 1.370 0.875 1 U 2.670000E+06 0.000000E+00 e 0 0 0 0 42 24.257 8.556 0.865 1 U 3.950000E+05 0.000000E+00 e 0 0 0 0 43 60.168 7.465 3.975 1 U 4.370000E+05 0.000000E+00 e 0 0 0 0 44 23.367 7.495 1.068 1 U 5.710000E+05 0.000000E+00 e 0 0 0 0 45 23.350 7.525 1.068 1 U 5.710000E+05 0.000000E+00 e 0 0 0 0 46 23.280 0.956 1.066 1 U 6.680000E+05 0.000000E+00 e 0 0 0 0 47 66.552 0.726 3.509 1 U 7.590000E+05 0.000000E+00 e 0 0 0 0 48 22.268 2.921 0.843 1 U 4.830000E+05 0.000000E+00 e 0 0 0 0 49 22.166 2.655 0.835 1 U 3.590000E+05 0.000000E+00 e 0 0 0 0 50 22.219 4.249 0.806 1 U 8.090000E+05 0.000000E+00 e 0 0 0 0 51 60.017 1.448 3.998 1 U 4.230000E+05 0.000000E+00 e 0 0 0 0 52 30.343 1.800 1.984 1 U 3.950000E+05 0.000000E+00 e 0 0 0 0 53 43.715 3.983 3.210 1 U 2.990000E+05 0.000000E+00 e 0 0 0 0 54 22.150 1.734 0.949 1 U 1.280000E+06 0.000000E+00 e 0 0 0 0 55 22.058 7.388 0.945 1 U 1.150000E+06 0.000000E+00 e 0 0 0 0 56 22.105 2.991 0.947 1 U 5.310000E+05 0.000000E+00 e 0 0 0 0 57 22.111 0.228 0.947 1 U 1.770000E+06 0.000000E+00 e 0 0 0 0 58 21.864 0.769 0.939 1 U 1.170000E+06 0.000000E+00 e 0 0 0 0 59 62.079 0.699 4.093 1 U 5.710000E+05 0.000000E+00 e 0 0 0 0 60 61.937 1.217 4.116 1 U 3.180000E+05 0.000000E+00 e 0 0 0 0 61 22.502 1.755 1.032 1 U 9.760000E+05 0.000000E+00 e 0 0 0 0 62 22.364 3.891 1.021 1 U 4.470000E+05 0.000000E+00 e 0 0 0 0 63 22.399 1.340 1.033 1 U 1.330000E+06 0.000000E+00 e 0 0 0 0 64 22.403 0.863 1.029 1 U 8.000000E+05 0.000000E+00 e 0 0 0 0 65 22.316 4.276 1.026 1 U 3.950000E+05 0.000000E+00 e 0 0 0 0 66 22.329 1.747 1.025 1 U 9.590000E+05 0.000000E+00 e 0 0 0 0 67 22.247 8.388 0.953 1 U 3.050000E+05 0.000000E+00 e 0 0 0 0 68 56.553 0.691 3.963 1 U 3.350000E+05 0.000000E+00 e 0 0 0 0 69 43.107 0.702 3.017 1 U 6.180000E+05 0.000000E+00 e 0 0 0 0 70 55.521 2.953 4.299 1 U 3.190000E+05 0.000000E+00 e 0 0 0 0 71 61.500 8.000 4.150 1 U 3.080000E+05 0.000000E+00 e 0 0 0 0 72 27.209 1.501 1.503 1 U 5.440000E+05 0.000000E+00 e 0 0 0 0 73 27.371 0.982 1.184 1 U 3.710000E+05 0.000000E+00 e 0 0 0 0 74 113.828 2.597 7.582 1 U 4.210000E+05 0.000000E+00 e 0 0 0 0 75 113.500 4.244 7.575 1 U 3.690000E+05 0.000000E+00 e 0 0 0 0 76 113.530 2.614 7.579 1 U 4.090000E+05 0.000000E+00 e 0 0 0 0 77 132.688 0.730 7.021 1 U 3.170000E+05 0.000000E+00 e 0 0 0 0 78 27.877 2.964 3.154 1 U 1.250000E+05 0.000000E+00 e 0 0 0 0 79 27.742 2.998 3.156 1 U 1.270000E+05 0.000000E+00 e 0 0 0 0 80 23.613 4.178 1.195 1 U 3.740000E+05 0.000000E+00 e 0 0 0 0 81 43.475 3.204 3.133 1 U 2.070000E+05 0.000000E+00 e 0 0 0 0 82 36.780 2.570 2.449 1 U 2.080000E+05 0.000000E+00 e 0 0 0 0 83 61.041 7.555 4.200 1 U 1.560000E+05 0.000000E+00 e 0 0 0 0 84 22.752 1.916 0.826 1 U 1.280000E+05 0.000000E+00 e 0 0 0 0 85 58.788 4.261 4.163 1 U 1.580000E+05 0.000000E+00 e 0 0 0 0 86 32.738 4.209 1.784 1 U 1.520000E+05 0.000000E+00 e 0 0 0 0 87 32.573 4.029 1.795 1 U 1.340000E+05 0.000000E+00 e 0 0 0 0 88 14.764 0.855 0.740 1 U 4.740000E+05 0.000000E+00 e 0 0 0 0 89 38.956 6.610 0.554 1 U 3.340000E+05 0.000000E+00 e 0 0 0 0 90 32.039 2.141 1.910 1 U 4.020000E+05 0.000000E+00 e 0 0 0 0 91 41.402 2.554 2.695 1 U 6.840000E+05 0.000000E+00 e 0 0 0 0 92 23.137 1.746 1.061 1 U 8.180000E+05 0.000000E+00 e 0 0 0 0 93 22.234 3.685 0.842 1 U 2.180000E+06 0.000000E+00 e 0 0 0 0 94 22.158 7.377 0.829 1 U 4.430000E+05 0.000000E+00 e 0 0 0 0 95 31.996 1.299 2.174 1 U 3.410000E+05 0.000000E+00 e 0 0 0 0 96 22.367 7.303 1.033 1 U 4.220000E+05 0.000000E+00 e 0 0 0 0 97 22.269 6.938 1.031 1 U 3.630000E+05 0.000000E+00 e 0 0 0 0 98 17.799 1.053 0.917 1 U 5.120000E+05 0.000000E+00 e 0 0 0 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 . . C 13 C . aliased 3015.682 Hz . . . 67.000 . . 30765 7 2 . . H 1 H . . 7978.723 Hz . . . 4.776 . . 30765 7 3 . . H 1 H . . 6793.478 Hz . . . 4.776 . . 30765 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 8 _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 18 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY filtered-edited' _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 # Number of peaks 38 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 112.631 7.091 6.925 1 U 8.090000E+04 0.000000E+00 e 0 0 0 0 2 112.692 4.774 6.934 1 U 3.420000E+06 0.000000E+00 e 0 0 0 0 3 116.260 7.052 8.395 1 U 1.020000E+05 0.000000E+00 e 0 0 0 0 4 112.519 7.497 7.605 1 U 9.370000E+04 0.000000E+00 e 0 0 0 0 5 116.541 4.263 8.251 1 U 1.280000E+05 0.000000E+00 e 0 0 0 0 6 116.332 4.216 8.259 1 U 1.280000E+05 0.000000E+00 e 0 0 0 0 7 126.031 3.910 8.309 1 U 1.070000E+05 0.000000E+00 e 0 0 0 0 8 119.096 4.360 8.126 1 U 1.450000E+05 0.000000E+00 e 0 0 0 0 9 120.233 4.079 8.352 1 U 7.920000E+04 0.000000E+00 e 0 0 0 0 10 123.254 4.258 8.492 1 U 1.250000E+05 0.000000E+00 e 0 0 0 0 11 121.110 0.879 7.999 1 U 2.480000E+05 0.000000E+00 e 0 0 0 0 12 119.025 0.963 8.578 1 U 3.660000E+05 0.000000E+00 e 0 0 0 0 13 114.919 0.963 7.971 1 U 9.470000E+04 0.000000E+00 e 0 0 0 0 14 119.498 1.921 7.790 1 U 9.240000E+04 0.000000E+00 e 0 0 0 0 15 119.464 0.927 7.789 1 U 1.170000E+05 0.000000E+00 e 0 0 0 0 16 119.351 1.959 7.791 1 U 9.400000E+04 0.000000E+00 e 0 0 0 0 17 119.840 0.923 8.310 1 U 1.370000E+05 0.000000E+00 e 0 0 0 0 18 119.673 0.908 8.307 1 U 1.370000E+05 0.000000E+00 e 0 0 0 0 19 120.725 7.046 8.939 1 U 3.880000E+05 0.000000E+00 e 0 0 0 0 20 123.381 7.069 9.716 1 U 1.410000E+05 0.000000E+00 e 0 0 0 0 21 116.157 1.003 8.404 1 U 1.300000E+05 0.000000E+00 e 0 0 0 0 22 115.988 7.306 8.396 1 U 8.070000E+04 0.000000E+00 e 0 0 0 0 23 116.028 7.265 8.394 1 U 7.710000E+04 0.000000E+00 e 0 0 0 0 24 116.031 4.192 8.388 1 U 7.220000E+05 0.000000E+00 e 0 0 0 0 25 116.559 1.697 7.112 1 U 7.700000E+04 0.000000E+00 e 0 0 0 0 26 116.607 0.962 7.097 1 U 9.690000E+04 0.000000E+00 e 0 0 0 0 27 120.712 4.068 8.340 1 U 7.710000E+04 0.000000E+00 e 0 0 0 0 28 116.349 4.209 7.964 1 U 8.730000E+04 0.000000E+00 e 0 0 0 0 29 116.186 4.202 7.959 1 U 8.430000E+04 0.000000E+00 e 0 0 0 0 30 116.036 4.147 7.955 1 U 9.200000E+04 0.000000E+00 e 0 0 0 0 31 115.958 4.094 7.952 1 U 8.240000E+04 0.000000E+00 e 0 0 0 0 32 122.146 4.112 7.596 1 U 8.290000E+04 0.000000E+00 e 0 0 0 0 33 125.750 6.821 9.551 1 U 7.960000E+04 0.000000E+00 e 0 0 0 0 34 124.767 4.192 8.085 1 U 1.730000E+05 0.000000E+00 e 0 0 0 0 35 118.464 1.621 7.822 1 U 8.760000E+04 0.000000E+00 e 0 0 0 0 36 118.332 0.933 7.826 1 U 7.790000E+04 0.000000E+00 e 0 0 0 0 37 119.312 4.484 7.824 1 U 8.490000E+04 0.000000E+00 e 0 0 0 0 38 126.524 1.674 7.444 1 U 1.560000E+05 0.000000E+00 e 0 0 0 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 . . N 15 N . . 1418.020 Hz . . . 118.000 . . 30765 8 2 . . H 1 HN . . 7978.723 Hz . . . 4.771 . . 30765 8 3 . . H 1 H . . 5995.204 Hz . . . 4.771 . . 30765 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 30765 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 32 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY filtered-edited' _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 # Number of peaks 33 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #SPECTRUM N15NOESY N H HN 1 123.731 8.267 8.308 1 U 1.520000E+05 0.000000E+00 e 0 0 0 0 2 125.147 8.308 8.302 1 U 2.240000E+05 0.000000E+00 e 0 0 0 0 3 115.161 8.292 8.360 1 U 1.290000E+05 0.000000E+00 e 0 0 0 0 4 122.462 8.233 8.318 1 U 1.330000E+05 0.000000E+00 e 0 0 0 0 5 121.086 8.040 8.047 1 U 2.770000E+05 0.000000E+00 e 0 0 0 0 6 121.086 2.033 8.061 1 U 1.190000E+05 0.000000E+00 e 0 0 0 0 7 121.147 0.941 8.051 1 U 1.060000E+05 0.000000E+00 e 0 0 0 0 8 112.839 6.930 6.902 1 U 1.120000E+05 0.000000E+00 e 0 0 0 0 9 121.106 1.576 8.012 1 U 1.110000E+05 0.000000E+00 e 0 0 0 0 10 120.998 2.733 8.010 1 U 1.060000E+05 0.000000E+00 e 0 0 0 0 11 121.074 1.537 8.015 1 U 1.090000E+05 0.000000E+00 e 0 0 0 0 12 120.952 2.841 8.022 1 U 1.200000E+05 0.000000E+00 e 0 0 0 0 13 123.817 2.339 8.116 1 U 1.070000E+05 0.000000E+00 e 0 0 0 0 14 123.775 0.930 8.110 1 U 1.080000E+05 0.000000E+00 e 0 0 0 0 15 120.970 3.830 8.057 1 U 1.790000E+05 0.000000E+00 e 0 0 0 0 16 120.849 1.843 8.059 1 U 1.410000E+05 0.000000E+00 e 0 0 0 0 17 120.627 8.290 8.204 1 U 1.100000E+05 0.000000E+00 e 0 0 0 0 18 112.297 4.775 6.839 1 U 1.270000E+06 0.000000E+00 e 0 0 0 0 19 112.310 4.371 6.836 1 U 1.550000E+05 0.000000E+00 e 0 0 0 0 20 111.000 3.878 8.338 1 U 1.640000E+05 0.000000E+00 e 0 0 0 0 21 116.698 4.350 8.087 1 U 2.960000E+05 0.000000E+00 e 0 0 0 0 22 116.615 1.813 8.089 1 U 1.260000E+05 0.000000E+00 e 0 0 0 0 23 116.452 1.951 8.098 1 U 1.140000E+05 0.000000E+00 e 0 0 0 0 24 130.171 7.128 10.541 1 U 1.330000E+05 0.000000E+00 e 0 0 0 0 25 130.019 2.675 10.545 1 U 4.070000E+05 0.000000E+00 e 0 0 0 0 26 117.407 0.855 7.721 1 U 1.640000E+05 0.000000E+00 e 0 0 0 0 27 118.552 1.298 7.807 1 U 2.620000E+05 0.000000E+00 e 0 0 0 0 28 118.529 0.721 7.802 1 U 4.070000E+05 0.000000E+00 e 0 0 0 0 29 118.429 1.039 7.798 1 U 1.920000E+05 0.000000E+00 e 0 0 0 0 30 124.982 2.090 8.309 1 U 1.170000E+05 0.000000E+00 e 0 0 0 0 31 122.470 2.213 8.529 1 U 7.920000E+04 0.000000E+00 e 0 0 0 0 32 121.003 7.059 8.497 1 U 1.900000E+05 0.000000E+00 e 0 0 0 0 33 119.787 1.731 7.622 1 U 1.140000E+05 0.000000E+00 e 0 0 0 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 . . N 15 N . . 1316.72 Hz . . . 119.000 . . 30765 9 2 . . H 1 HN . . 7978.723 Hz . . . 4.771 . . 30765 9 3 . . H 1 H . . 6793.478 Hz . . . 4.771 . . 30765 9 stop_ save_