######################### # 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 36165 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _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 #FORMAT xeasy3D #INAME 1 N #INAME 2 H #INAME 3 HN #CYANAFORMAT NhH 0 123.822 4.149 8.446 1 U 38.820 0 a 0 0 0 0 1 123.830 2.741 8.446 1 U 10.824 0 a 0 0 0 0 2 123.828 2.628 8.446 1 U 11.799 0 a 0 0 0 0 3 123.822 2.091 8.447 1 U 5.686 0 a 0 0 0 0 4 123.856 0.949 8.447 1 U 3.780 0 a 0 0 0 0 5 122.937 7.776 8.291 1 U 1.924 0 a 0 0 0 0 6 122.718 8.558 8.291 1 U 4.443 0 a 0 0 0 0 7 122.754 3.789 8.292 1 U 4.368 0 a 0 0 0 0 8 122.790 2.907 8.291 1 U 2.708 0 a 0 0 0 0 9 122.717 2.022 8.290 1 U 9.155 0 a 0 0 0 0 10 122.743 1.622 8.289 1 U 6.016 0 a 0 0 0 0 11 122.727 1.502 8.291 1 U 4.727 0 a 0 0 0 0 12 122.728 1.340 8.291 1 U 5.388 0 a 0 0 0 0 13 122.731 0.900 8.290 1 U 8.724 0 a 0 0 0 0 14 122.632 8.277 8.559 1 U 5.281 0 a 0 0 0 0 15 122.632 3.979 8.554 1 U 6.066 0 a 0 0 0 0 16 122.620 3.796 8.552 1 U 2.188 0 a 0 0 0 0 17 122.617 2.024 8.553 1 U 4.912 0 a 0 0 0 0 18 122.623 1.494 8.553 1 U 18.841 0 a 0 0 0 0 19 122.622 0.928 8.554 1 U 6.672 0 a 0 0 0 0 20 122.668 4.402 8.257 1 U 65.062 0 a 0 0 0 0 21 122.650 3.916 8.257 1 U 9.986 0 a 0 0 0 0 22 122.641 3.222 8.256 1 U 2.454 0 a 0 0 0 0 23 122.660 1.913 8.256 1 U 13.573 0 a 0 0 0 0 24 122.665 1.774 8.256 1 U 23.246 0 a 0 0 0 0 25 122.660 1.641 8.258 1 U 16.244 0 a 0 0 0 0 26 122.443 4.309 8.483 1 U 16.091 0 a 0 0 0 0 27 122.473 2.627 8.484 1 U 5.809 0 a 0 0 0 0 28 122.438 2.275 8.483 1 U 8.517 0 a 0 0 0 0 29 122.451 2.107 8.484 1 U 9.318 0 a 0 0 0 0 30 122.437 1.939 8.483 1 U 17.967 0 a 0 0 0 0 31 121.553 2.194 8.860 1 U 1.778 0 a 0 0 0 0 32 121.543 1.997 8.857 1 U 1.764 0 a 0 0 0 0 33 121.606 1.490 8.852 1 U 1.579 0 a 0 0 0 0 34 121.551 1.055 8.855 1 U 5.034 0 a 0 0 0 0 35 121.555 0.892 8.855 1 U 6.749 0 a 0 0 0 0 36 121.549 3.754 8.849 1 U 2.292 0 a 0 0 0 0 37 121.529 3.605 8.849 1 U 1.523 0 a 0 0 0 0 38 121.399 4.081 8.505 1 U 4.528 0 a 0 0 0 0 39 121.410 1.506 8.503 1 U 10.125 0 a 0 0 0 0 40 121.460 4.490 8.139 1 U 129.405 0 a 0 0 0 0 41 121.462 4.185 8.140 1 U 26.390 0 a 0 0 0 0 42 121.453 3.872 8.140 1 U 20.014 0 a 0 0 0 0 43 121.459 2.128 8.139 1 U 40.789 0 a 0 0 0 0 44 121.462 1.432 8.140 1 U 4.664 0 a 0 0 0 0 45 121.460 0.945 8.140 1 U 51.586 0 a 0 0 0 0 46 121.196 3.647 8.499 1 U 2.710 0 a 0 0 0 0 47 121.247 0.896 8.499 1 U 4.651 0 a 0 0 0 0 48 121.230 1.774 8.352 1 U 7.064 0 a 0 0 0 0 49 121.213 2.283 8.350 1 U 15.478 0 a 0 0 0 0 50 121.206 1.944 8.350 1 U 43.681 0 a 0 0 0 0 51 121.223 1.641 8.350 1 U 4.994 0 a 0 0 0 0 52 121.310 0.884 7.905 1 U 5.113 0 a 0 0 0 0 53 121.216 7.119 7.898 1 U 11.458 0 a 0 0 0 0 54 121.215 4.477 7.898 1 U 60.134 0 a 0 0 0 0 55 121.219 4.214 7.898 1 U 60.890 0 a 0 0 0 0 56 121.217 3.090 7.898 1 U 22.799 0 a 0 0 0 0 57 121.221 2.203 7.898 1 U 3.422 0 a 0 0 0 0 58 121.211 1.901 7.899 1 U 6.747 0 a 0 0 0 0 59 121.219 1.684 7.898 1 U 47.921 0 a 0 0 0 0 60 121.216 1.503 7.898 1 U 38.381 0 a 0 0 0 0 61 121.050 3.966 7.924 1 U 12.718 0 a 0 0 0 0 62 121.050 2.784 7.925 1 U 27.182 0 a 0 0 0 0 63 121.156 1.902 7.922 1 U 4.757 0 a 0 0 0 0 64 121.090 0.894 7.925 1 U 5.884 0 a 0 0 0 0 65 120.893 0.777 8.306 1 U 7.944 0 a 0 0 0 0 66 120.908 3.647 8.301 1 U 5.531 0 a 0 0 0 0 67 120.911 3.524 8.301 1 U 2.754 0 a 0 0 0 0 68 120.891 2.011 8.303 1 U 4.339 0 a 0 0 0 0 69 120.882 1.034 8.302 1 U 5.402 0 a 0 0 0 0 70 120.858 7.301 8.239 1 U 17.336 0 a 0 0 0 0 71 120.869 4.211 8.240 1 U 106.906 0 a 0 0 0 0 72 120.864 3.238 8.239 1 U 26.534 0 a 0 0 0 0 73 120.869 2.980 8.240 1 U 55.423 0 a 0 0 0 0 74 120.863 1.681 8.240 1 U 36.636 0 a 0 0 0 0 75 120.860 1.482 8.239 1 U 16.452 0 a 0 0 0 0 76 120.940 7.120 8.003 1 U 3.126 0 a 0 0 0 0 77 120.922 7.300 8.000 1 U 3.930 0 a 0 0 0 0 78 120.958 4.479 8.002 1 U 7.586 0 a 0 0 0 0 79 120.940 4.214 8.002 1 U 148.851 0 a 0 0 0 0 80 120.933 3.135 8.002 1 U 13.958 0 a 0 0 0 0 81 120.941 3.006 8.002 1 U 5.134 0 a 0 0 0 0 82 120.939 1.679 8.002 1 U 102.281 0 a 0 0 0 0 83 120.939 1.488 8.002 1 U 45.371 0 a 0 0 0 0 84 120.539 3.643 8.776 1 U 4.034 0 a 0 0 0 0 85 120.535 8.433 8.772 1 U 5.338 0 a 0 0 0 0 86 120.557 4.356 8.773 1 U 3.518 0 a 0 0 0 0 87 120.543 3.369 8.774 1 U 2.849 0 a 0 0 0 0 88 120.545 1.976 8.773 1 U 3.370 0 a 0 0 0 0 89 120.583 1.269 8.773 1 U 2.064 0 a 0 0 0 0 90 120.554 0.908 8.774 1 U 6.575 0 a 0 0 0 0 91 120.255 2.784 7.909 1 U 11.913 0 a 0 0 0 0 92 120.223 1.822 7.908 1 U 23.856 0 a 0 0 0 0 93 120.219 1.648 7.909 1 U 18.369 0 a 0 0 0 0 94 120.210 0.883 7.908 1 U 21.546 0 a 0 0 0 0 95 119.911 3.994 8.516 1 U 2.001 0 a 0 0 0 0 96 119.916 8.286 8.516 1 U 3.457 0 a 0 0 0 0 97 119.931 3.682 8.516 1 U 5.107 0 a 0 0 0 0 98 119.927 2.024 8.517 1 U 6.032 0 a 0 0 0 0 99 119.937 1.251 8.519 1 U 3.135 0 a 0 0 0 0 100 119.926 1.018 8.514 1 U 5.253 0 a 0 0 0 0 101 119.927 0.860 8.516 1 U 14.348 0 a 0 0 0 0 102 119.863 8.018 8.354 1 U 1.990 0 a 0 0 0 0 103 119.872 2.205 8.344 1 U 5.196 0 a 0 0 0 0 104 119.801 2.215 7.895 1 U 8.922 0 a 0 0 0 0 105 119.821 1.915 7.895 1 U 20.325 0 a 0 0 0 0 106 119.741 3.650 8.371 1 U 4.536 0 a 0 0 0 0 107 119.743 3.873 8.370 1 U 7.469 0 a 0 0 0 0 108 119.771 3.511 8.370 1 U 3.534 0 a 0 0 0 0 109 119.759 2.211 8.369 1 U 5.348 0 a 0 0 0 0 110 119.741 1.464 8.371 1 U 14.678 0 a 0 0 0 0 111 119.765 1.041 8.369 1 U 9.939 0 a 0 0 0 0 112 119.756 0.879 8.371 1 U 13.912 0 a 0 0 0 0 113 119.687 1.053 8.276 1 U 3.909 0 a 0 0 0 0 114 119.738 7.868 8.122 1 U 4.702 0 a 0 0 0 0 115 119.753 4.566 8.119 1 U 2.764 0 a 0 0 0 0 116 119.764 4.122 8.121 1 U 6.553 0 a 0 0 0 0 117 119.761 3.429 8.122 1 U 2.839 0 a 0 0 0 0 118 119.739 3.170 8.119 1 U 2.693 0 a 0 0 0 0 119 119.736 1.916 8.122 1 U 13.127 0 a 0 0 0 0 120 119.744 1.626 8.122 1 U 6.744 0 a 0 0 0 0 121 119.748 0.908 8.121 1 U 12.609 0 a 0 0 0 0 122 119.783 7.118 7.894 1 U 19.313 0 a 0 0 0 0 123 119.755 6.796 7.895 1 U 3.000 0 a 0 0 0 0 124 119.786 4.477 7.894 1 U 34.231 0 a 0 0 0 0 125 119.782 3.012 7.893 1 U 43.992 0 a 0 0 0 0 126 119.468 7.806 8.659 1 U 2.832 0 a 0 0 0 0 127 119.523 8.559 8.272 1 U 4.357 0 a 0 0 0 0 128 119.472 3.988 8.273 1 U 4.823 0 a 0 0 0 0 129 119.516 3.654 8.275 1 U 4.205 0 a 0 0 0 0 130 119.497 2.043 8.270 1 U 4.901 0 a 0 0 0 0 131 119.483 1.858 8.273 1 U 9.821 0 a 0 0 0 0 132 119.473 1.253 8.275 1 U 3.068 0 a 0 0 0 0 133 119.487 0.865 8.273 1 U 18.608 0 a 0 0 0 0 134 119.345 6.979 8.662 1 U 1.916 0 a 0 0 0 0 135 119.379 8.286 8.657 1 U 4.707 0 a 0 0 0 0 136 119.391 4.441 8.654 1 U 20.413 0 a 0 0 0 0 137 119.403 3.680 8.656 1 U 2.981 0 a 0 0 0 0 138 119.374 3.028 8.654 1 U 8.848 0 a 0 0 0 0 139 119.395 2.906 8.656 1 U 9.990 0 a 0 0 0 0 140 119.401 2.275 8.655 1 U 6.597 0 a 0 0 0 0 141 119.407 2.020 8.656 1 U 5.345 0 a 0 0 0 0 142 119.408 1.816 8.656 1 U 6.539 0 a 0 0 0 0 143 119.275 4.019 8.442 1 U 1.854 0 a 0 0 0 0 144 119.280 1.961 8.444 1 U 3.789 0 a 0 0 0 0 145 119.252 3.617 8.447 1 U 3.586 0 a 0 0 0 0 146 119.268 2.392 8.441 1 U 1.919 0 a 0 0 0 0 147 119.245 2.051 8.446 1 U 3.800 0 a 0 0 0 0 148 119.268 1.256 8.445 1 U 2.186 0 a 0 0 0 0 149 119.229 1.094 8.442 1 U 4.542 0 a 0 0 0 0 150 119.252 0.880 8.442 1 U 10.154 0 a 0 0 0 0 151 119.200 8.758 8.437 1 U 1.855 0 a 0 0 0 0 152 119.133 4.004 8.086 1 U 2.064 0 a 0 0 0 0 153 119.142 3.656 8.085 1 U 3.523 0 a 0 0 0 0 154 119.185 1.094 8.083 1 U 3.128 0 a 0 0 0 0 155 119.205 8.568 8.081 1 U 2.899 0 a 0 0 0 0 156 119.199 8.443 8.080 1 U 4.081 0 a 0 0 0 0 157 119.120 4.268 8.081 1 U 2.824 0 a 0 0 0 0 158 119.198 1.920 8.084 1 U 10.863 0 a 0 0 0 0 159 119.262 1.444 8.082 1 U 1.679 0 a 0 0 0 0 160 119.201 0.877 8.084 1 U 8.962 0 a 0 0 0 0 161 119.018 2.017 8.246 1 U 3.415 0 a 0 0 0 0 162 118.949 0.876 8.247 1 U 14.271 0 a 0 0 0 0 163 119.020 8.836 7.785 1 U 2.430 0 a 0 0 0 0 164 119.020 8.293 7.784 1 U 2.042 0 a 0 0 0 0 165 119.051 8.563 7.781 1 U 6.309 0 a 0 0 0 0 166 119.047 4.078 7.781 1 U 9.569 0 a 0 0 0 0 167 119.078 3.771 7.781 1 U 3.432 0 a 0 0 0 0 168 119.074 1.496 7.780 1 U 33.669 0 a 0 0 0 0 169 119.052 0.891 7.781 1 U 6.300 0 a 0 0 0 0 170 118.888 3.884 8.248 1 U 2.090 0 a 0 0 0 0 171 118.872 3.642 8.245 1 U 3.449 0 a 0 0 0 0 172 118.881 2.240 8.244 1 U 3.655 0 a 0 0 0 0 173 118.897 1.251 8.247 1 U 2.768 0 a 0 0 0 0 174 118.899 1.023 8.245 1 U 11.008 0 a 0 0 0 0 175 118.640 8.695 8.018 1 U 2.886 0 a 0 0 0 0 176 118.502 3.989 8.397 1 U 3.716 0 a 0 0 0 0 177 118.470 3.625 8.395 1 U 4.680 0 a 0 0 0 0 178 118.488 2.033 8.397 1 U 3.679 0 a 0 0 0 0 179 118.502 1.841 8.397 1 U 8.659 0 a 0 0 0 0 180 118.481 1.251 8.396 1 U 3.801 0 a 0 0 0 0 181 118.513 1.023 8.395 1 U 6.676 0 a 0 0 0 0 182 118.507 0.874 8.397 1 U 19.328 0 a 0 0 0 0 183 118.541 2.247 8.392 1 U 3.003 0 a 0 0 0 0 184 118.574 3.609 8.019 1 U 2.773 0 a 0 0 0 0 185 118.564 0.884 8.020 1 U 6.662 0 a 0 0 0 0 186 118.561 8.338 8.015 1 U 3.674 0 a 0 0 0 0 187 118.467 2.209 7.969 1 U 3.436 0 a 0 0 0 0 188 118.455 1.895 7.968 1 U 43.897 0 a 0 0 0 0 189 118.449 4.164 7.967 1 U 30.621 0 a 0 0 0 0 190 118.465 3.222 7.968 1 U 6.766 0 a 0 0 0 0 191 118.423 2.782 7.967 1 U 3.026 0 a 0 0 0 0 192 118.449 1.706 7.968 1 U 25.415 0 a 0 0 0 0 193 118.329 7.927 8.065 1 U 35.324 0 a 0 0 0 0 194 118.325 4.196 8.065 1 U 40.272 0 a 0 0 0 0 195 118.354 3.213 8.068 1 U 3.960 0 a 0 0 0 0 196 118.329 2.209 8.064 1 U 21.316 0 a 0 0 0 0 197 118.316 1.916 8.065 1 U 48.138 0 a 0 0 0 0 198 118.324 1.699 8.066 1 U 10.759 0 a 0 0 0 0 199 118.324 2.788 8.062 1 U 2.502 0 a 0 0 0 0 200 118.119 1.249 8.435 1 U 3.429 0 a 0 0 0 0 201 118.078 3.636 8.432 1 U 4.811 0 a 0 0 0 0 202 118.210 0.884 8.064 1 U 5.261 0 a 0 0 0 0 203 118.154 0.893 7.846 1 U 4.699 0 a 0 0 0 0 204 118.204 8.125 7.842 1 U 4.052 0 a 0 0 0 0 205 118.213 4.559 7.843 1 U 4.332 0 a 0 0 0 0 206 118.175 4.088 7.841 1 U 3.746 0 a 0 0 0 0 207 118.188 3.713 7.841 1 U 2.730 0 a 0 0 0 0 208 118.210 3.430 7.843 1 U 5.131 0 a 0 0 0 0 209 118.197 3.170 7.842 1 U 5.015 0 a 0 0 0 0 210 118.172 1.920 7.841 1 U 3.303 0 a 0 0 0 0 211 118.189 1.739 7.842 1 U 3.992 0 a 0 0 0 0 212 118.178 0.619 7.842 1 U 3.563 0 a 0 0 0 0 213 118.014 3.993 8.442 1 U 2.891 0 a 0 0 0 0 214 118.065 2.392 8.430 1 U 3.932 0 a 0 0 0 0 215 118.035 1.922 8.433 1 U 6.620 0 a 0 0 0 0 216 118.050 1.108 8.431 1 U 9.293 0 a 0 0 0 0 217 118.051 0.917 8.433 1 U 11.609 0 a 0 0 0 0 218 118.061 1.504 7.846 1 U 2.530 0 a 0 0 0 0 219 117.762 8.574 8.331 1 U 3.257 0 a 0 0 0 0 220 117.734 1.103 8.332 1 U 3.778 0 a 0 0 0 0 221 117.729 0.859 8.333 1 U 13.095 0 a 0 0 0 0 222 117.787 3.989 8.045 1 U 2.372 0 a 0 0 0 0 223 117.796 0.611 8.044 1 U 6.425 0 a 0 0 0 0 224 117.790 3.713 8.042 1 U 4.459 0 a 0 0 0 0 225 117.815 1.738 8.041 1 U 5.403 0 a 0 0 0 0 226 117.754 1.114 8.041 1 U 4.711 0 a 0 0 0 0 227 117.799 0.899 8.041 1 U 5.525 0 a 0 0 0 0 228 117.761 0.513 8.043 1 U 4.048 0 a 0 0 0 0 229 117.766 1.489 8.036 1 U 2.585 0 a 0 0 0 0 230 117.787 3.749 7.940 1 U 4.943 0 a 0 0 0 0 231 117.772 8.841 7.939 1 U 2.567 0 a 0 0 0 0 232 117.806 7.785 7.939 1 U 3.169 0 a 0 0 0 0 233 117.819 4.066 7.941 1 U 2.235 0 a 0 0 0 0 234 117.804 1.993 7.936 1 U 4.429 0 a 0 0 0 0 235 117.797 1.498 7.938 1 U 8.198 0 a 0 0 0 0 236 117.795 1.065 7.939 1 U 5.602 0 a 0 0 0 0 237 117.803 0.884 7.939 1 U 13.040 0 a 0 0 0 0 238 117.616 4.006 8.335 1 U 1.720 0 a 0 0 0 0 239 117.695 3.614 8.332 1 U 5.197 0 a 0 0 0 0 240 117.711 2.034 8.335 1 U 4.562 0 a 0 0 0 0 241 117.723 1.835 8.331 1 U 6.141 0 a 0 0 0 0 242 117.640 1.239 8.329 1 U 3.249 0 a 0 0 0 0 243 117.703 8.453 8.040 1 U 3.519 0 a 0 0 0 0 244 117.404 3.651 8.599 1 U 3.415 0 a 0 0 0 0 245 117.436 2.021 8.598 1 U 8.080 0 a 0 0 0 0 246 117.444 1.885 8.600 1 U 6.640 0 a 0 0 0 0 247 117.425 0.903 8.599 1 U 16.376 0 a 0 0 0 0 248 117.405 8.091 8.598 1 U 2.874 0 a 0 0 0 0 249 117.423 1.449 8.596 1 U 3.247 0 a 0 0 0 0 250 117.413 1.258 8.597 1 U 3.196 0 a 0 0 0 0 251 117.366 8.274 8.600 1 U 2.562 0 a 0 0 0 0 252 117.365 4.016 8.599 1 U 3.730 0 a 0 0 0 0 253 117.368 8.060 8.448 1 U 3.027 0 a 0 0 0 0 254 117.286 3.686 8.444 1 U 2.772 0 a 0 0 0 0 255 117.259 1.973 8.441 1 U 9.630 0 a 0 0 0 0 256 117.319 1.495 8.442 1 U 8.289 0 a 0 0 0 0 257 117.307 1.267 8.444 1 U 3.414 0 a 0 0 0 0 258 117.312 0.833 8.442 1 U 11.617 0 a 0 0 0 0 259 116.912 4.312 8.444 1 U 44.004 0 a 0 0 0 0 260 116.917 3.911 8.444 1 U 28.566 0 a 0 0 0 0 261 116.911 2.277 8.444 1 U 2.340 0 a 0 0 0 0 262 116.978 2.105 8.443 1 U 4.344 0 a 0 0 0 0 263 116.757 4.491 8.307 1 U 28.401 0 a 0 0 0 0 264 116.757 4.304 8.307 1 U 116.488 0 a 0 0 0 0 265 116.754 3.872 8.307 1 U 50.659 0 a 0 0 0 0 266 116.771 2.282 8.307 1 U 5.275 0 a 0 0 0 0 267 116.743 2.070 8.307 1 U 11.875 0 a 0 0 0 0 268 116.742 1.952 8.307 1 U 9.602 0 a 0 0 0 0 269 116.742 0.941 8.307 1 U 5.491 0 a 0 0 0 0 270 115.158 3.783 8.421 1 U 2.375 0 a 0 0 0 0 271 115.164 3.648 8.421 1 U 3.116 0 a 0 0 0 0 272 115.172 3.377 8.425 1 U 1.828 0 a 0 0 0 0 273 115.150 2.065 8.424 1 U 3.516 0 a 0 0 0 0 274 115.206 1.879 8.424 1 U 3.684 0 a 0 0 0 0 275 115.167 1.649 8.423 1 U 5.588 0 a 0 0 0 0 276 115.181 0.889 8.424 1 U 3.098 0 a 0 0 0 0 277 115.210 8.760 8.419 1 U 1.687 0 a 0 0 0 0 278 115.153 4.329 8.416 1 U 1.954 0 a 0 0 0 0 279 113.184 7.924 8.078 1 U 11.062 0 a 0 0 0 0 280 113.180 4.179 8.079 1 U 12.256 0 a 0 0 0 0 281 113.189 3.966 8.078 1 U 18.917 0 a 0 0 0 0 282 113.170 1.916 8.079 1 U 9.141 0 a 0 0 0 0 283 113.183 1.632 8.078 1 U 5.824 0 a 0 0 0 0 284 113.179 0.905 8.078 1 U 9.165 0 a 0 0 0 0 285 113.182 4.569 8.075 1 U 3.015 0 a 0 0 0 0 286 112.295 8.642 6.978 1 U 2.804 0 a 0 0 0 0 287 112.227 3.027 6.974 1 U 8.685 0 a 0 0 0 0 288 112.209 6.975 7.819 1 U 60.596 0 a 0 0 0 0 289 112.208 3.024 7.818 1 U 6.429 0 a 0 0 0 0 290 112.154 2.905 7.819 1 U 8.136 0 a 0 0 0 0 291 112.213 2.905 6.974 1 U 10.889 0 a 0 0 0 0 292 107.935 0.930 8.225 1 U 6.328 0 a 0 0 0 0 293 107.878 8.370 8.704 1 U 1.923 0 a 0 0 0 0 294 107.850 8.015 8.705 1 U 1.738 0 a 0 0 0 0 295 107.862 1.480 8.702 1 U 2.679 0 a 0 0 0 0 296 107.867 0.881 8.696 1 U 2.184 0 a 0 0 0 0 297 107.866 1.079 8.696 1 U 1.747 0 a 0 0 0 0 298 107.925 4.383 8.225 1 U 97.740 0 a 0 0 0 0 299 107.920 4.068 8.224 1 U 51.296 0 a 0 0 0 0 300 107.925 3.662 8.226 1 U 25.852 0 a 0 0 0 0 301 107.920 2.019 8.226 1 U 8.372 0 a 0 0 0 0 302 107.923 1.430 8.225 1 U 24.560 0 a 0 0 0 0 303 107.545 8.328 8.597 1 U 3.013 0 a 0 0 0 0 304 107.503 3.678 8.593 1 U 6.112 0 a 0 0 0 0 305 107.502 1.864 8.594 1 U 3.455 0 a 0 0 0 0 306 107.525 1.252 8.595 1 U 3.120 0 a 0 0 0 0 307 107.508 0.860 8.593 1 U 10.048 0 a 0 0 0 0 308 107.522 2.037 8.589 1 U 4.211 0 a 0 0 0 0 309 107.495 1.029 8.590 1 U 2.540 0 a 0 0 0 0 310 107.222 7.444 10.395 1 U 10.423 0 a 0 0 0 0 311 107.210 7.062 10.396 1 U 24.370 0 a 0 0 0 0 312 107.196 1.105 10.394 1 U 2.438 0 a 0 0 0 0 313 107.214 0.980 10.393 1 U 3.484 0 a 0 0 0 0 314 107.212 0.491 10.396 1 U 8.904 0 a 0 0 0 0 315 106.841 3.741 8.800 1 U 4.109 0 a 0 0 0 0 316 106.846 0.894 8.798 1 U 4.506 0 a 0 0 0 0 317 106.826 2.199 8.796 1 U 2.070 0 a 0 0 0 0 318 106.835 1.493 8.793 1 U 1.886 0 a 0 0 0 0 319 106.832 1.054 8.794 1 U 2.771 0 a 0 0 0 0 320 106.839 4.215 7.297 1 U 3.162 0 a 0 0 0 0 321 106.848 3.142 7.294 1 U 22.208 0 a 0 0 0 0 322 106.854 1.686 7.293 1 U 6.274 0 a 0 0 0 0 323 106.860 1.494 7.294 1 U 10.132 0 a 0 0 0 0 324 106.619 4.169 7.457 1 U 2.496 0 a 0 0 0 0 325 106.602 3.219 7.456 1 U 16.330 0 a 0 0 0 0 326 106.609 1.900 7.456 1 U 7.219 0 a 0 0 0 0 327 106.601 1.702 7.455 1 U 7.381 0 a 0 0 0 0 328 105.348 4.393 8.342 1 U 33.209 0 a 0 0 0 0 329 105.352 2.128 8.342 1 U 14.446 0 a 0 0 0 0 330 105.350 0.947 8.342 1 U 22.115 0 a 0 0 0 0 331 105.332 8.194 8.341 1 U 28.990 0 a 0 0 0 0 332 105.340 4.183 8.342 1 U 88.755 0 a 0 0 0 0 333 105.342 1.430 8.342 1 U 85.800 0 a 0 0 0 0 334 104.242 4.127 7.790 1 U 32.921 0 a 0 0 0 0 335 104.242 3.238 7.790 1 U 15.384 0 a 0 0 0 0 336 104.246 2.981 7.791 1 U 12.627 0 a 0 0 0 0 337 104.243 2.184 7.790 1 U 19.173 0 a 0 0 0 0 338 104.244 2.048 7.790 1 U 16.692 0 a 0 0 0 0 339 104.238 1.892 7.790 1 U 35.368 0 a 0 0 0 0 340 104.239 1.679 7.792 1 U 7.939 0 a 0 0 0 0 341 104.261 1.480 7.791 1 U 4.665 0 a 0 0 0 0 342 103.892 3.860 8.466 1 U 4.156 0 a 0 0 0 0 343 103.932 3.660 8.467 1 U 8.409 0 a 0 0 0 0 344 103.925 1.464 8.466 1 U 5.516 0 a 0 0 0 0 345 103.911 0.869 8.467 1 U 5.875 0 a 0 0 0 0 346 121.248 4.369 8.350 1 U 65.022 0 a 0 0 0 0 347 104.230 8.239 7.791 1 U 38.793 0 a 0 0 0 0 348 120.904 7.790 8.240 1 U 33.520 0 a 0 0 0 0 349 120.904 8.002 8.240 1 U 33.023 0 a 0 0 0 0 350 118.497 0.881 7.969 1 U 12.347 0 a 0 0 0 0 351 118.497 4.584 7.968 1 U 4.399 0 a 0 0 0 0 352 117.810 7.858 8.039 1 U 3.067 0 a 0 0 0 0 353 107.152 0.606 10.395 1 U 3.131 0 a 0 0 0 0 354 122.451 2.750 8.483 1 U 2.956 0 a 0 0 0 0 355 119.357 4.773 8.652 1 U 6.150 0 a 0 0 0 0 356 122.795 3.022 8.294 1 U 1.833 0 a 0 0 0 0 357 122.795 4.776 8.293 1 U 8.334 0 a 0 0 0 0 358 118.841 3.530 8.247 1 U 4.451 0 a 0 0 0 0 359 104.230 7.301 7.795 1 U 5.365 0 a 0 0 0 0 360 117.810 1.966 8.038 1 U 3.730 0 a 0 0 0 0 361 121.248 2.061 8.349 1 U 16.228 0 a 0 0 0 0 362 121.248 3.012 7.897 1 U 17.769 0 a 0 0 0 0 363 119.701 3.090 7.895 1 U 43.899 0 a 0 0 0 0 364 119.873 2.001 7.894 1 U 14.775 0 a 0 0 0 0 365 121.076 4.585 7.925 1 U 20.400 0 a 0 0 0 0 366 121.076 4.212 7.924 1 U 16.667 0 a 0 0 0 0 367 120.904 8.238 8.001 1 U 31.019 0 a 0 0 0 0 368 121.420 1.880 8.500 1 U 2.644 0 a 0 0 0 0 369 118.154 8.462 7.849 1 U 1.871 0 a 0 0 0 0 370 119.701 8.056 7.894 1 U 32.728 0 a 0 0 0 0 371 118.154 8.037 7.842 1 U 5.205 0 a 0 0 0 0 372 117.982 8.085 8.432 1 U 1.842 0 a 0 0 0 0 373 118.497 8.244 8.397 1 U 5.168 0 a 0 0 0 0 374 103.886 8.371 8.466 1 U 6.585 0 a 0 0 0 0 375 121.592 7.919 8.855 1 U 1.194 0 a 0 0 0 0 376 119.013 7.928 7.779 1 U 5.707 0 a 0 0 0 0 377 122.623 7.781 8.554 1 U 4.917 0 a 0 0 0 0 378 122.795 8.657 8.291 1 U 2.849 0 a 0 0 0 0 379 121.420 8.327 8.139 1 U 35.439 0 a 0 0 0 0 380 120.904 0.930 8.304 1 U 4.420 0 a 0 0 0 0 381 120.904 4.666 8.240 1 U 42.870 0 a 0 0 0 0 382 120.216 4.586 7.909 1 U 11.747 0 a 0 0 0 0 383 106.808 3.615 8.799 1 U 2.863 0 a 0 0 0 0 384 107.840 3.647 8.699 1 U 3.229 0 a 0 0 0 0 385 107.840 3.812 8.701 1 U 3.824 0 a 0 0 0 0 386 107.840 3.750 8.699 1 U 6.614 0 a 0 0 0 0 387 118.497 3.815 8.019 1 U 4.888 0 a 0 0 0 0 388 118.497 3.757 8.019 1 U 5.567 0 a 0 0 0 0 389 119.873 4.298 8.339 1 U 2.149 0 a 0 0 0 0 390 119.873 3.520 8.337 1 U 3.689 0 a 0 0 0 0 391 119.873 3.744 8.338 1 U 3.402 0 a 0 0 0 0 392 119.873 3.858 8.338 1 U 3.788 0 a 0 0 0 0 393 119.873 1.052 8.340 1 U 11.922 0 a 0 0 0 0 394 118.497 4.294 8.017 1 U 3.029 0 a 0 0 0 0 395 119.185 0.965 8.083 1 U 7.737 0 a 0 0 0 0 396 119.185 1.264 8.087 1 U 2.744 0 a 0 0 0 0 397 119.185 2.052 8.083 1 U 5.191 0 a 0 0 0 0 398 119.701 4.065 8.122 1 U 5.959 0 a 0 0 0 0 399 113.169 2.789 8.074 1 U 2.222 0 a 0 0 0 0 400 113.169 3.710 8.080 1 U 2.046 0 a 0 0 0 0 401 121.076 4.210 7.926 1 U 16.667 0 a 0 0 0 0 402 120.216 4.213 7.908 1 U 19.488 0 a 0 0 0 0 403 119.701 4.210 7.894 1 U 44.802 0 a 0 0 0 0 404 118.326 4.584 8.062 1 U 4.489 0 a 0 0 0 0 405 104.230 4.659 7.791 1 U 61.414 0 a 0 0 0 0 406 121.248 4.303 8.350 1 U 34.612 0 a 0 0 0 0 407 104.230 4.220 7.792 1 U 12.242 0 a 0 0 0 0 408 121.248 3.148 7.899 1 U 21.032 0 a 0 0 0 0 409 120.904 3.090 8.001 1 U 8.092 0 a 0 0 0 0 410 115.231 1.293 8.423 1 U 2.213 0 a 0 0 0 0 411 103.886 1.043 8.465 1 U 2.655 0 a 0 0 0 0 412 117.810 3.794 7.939 1 U 5.514 0 a 0 0 0 0 413 121.592 3.801 8.849 1 U 2.107 0 a 0 0 0 0 414 107.840 4.067 8.703 1 U 1.262 0 a 0 0 0 0 415 119.701 3.811 8.371 1 U 4.525 0 a 0 0 0 0 416 120.904 3.682 8.300 1 U 4.082 0 a 0 0 0 0 417 118.497 3.676 8.395 1 U 3.707 0 a 0 0 0 0 418 117.638 3.659 8.332 1 U 6.746 0 a 0 0 0 0 419 107.496 3.981 8.592 1 U 1.392 0 a 0 0 0 0 420 107.496 3.618 8.591 1 U 6.962 0 a 0 0 0 0 421 119.873 3.625 8.515 1 U 5.777 0 a 0 0 0 0 422 119.529 3.618 8.275 1 U 3.072 0 a 0 0 0 0 423 120.560 4.282 8.774 1 U 3.365 0 a 0 0 0 0 424 115.231 4.024 8.422 1 U 0.998 0 a 0 0 0 0 425 121.420 4.031 8.500 1 U 2.172 0 a 0 0 0 0 426 121.420 4.342 8.501 1 U 1.917 0 a 0 0 0 0 427 122.795 0.969 8.291 1 U 6.813 0 a 0 0 0 0 428 119.185 0.960 8.442 1 U 8.003 0 a 0 0 0 0 429 112.137 4.781 6.975 1 U 2.348 0 a 0 0 0 0 430 112.137 4.775 7.815 1 U 2.050 0 a 0 0 0 0 431 112.137 8.650 7.824 1 U 1.775 0 a 0 0 0 0 432 115.231 1.571 8.423 1 U 4.751 0 a 0 0 0 0 433 115.231 1.104 8.426 1 U 1.770 0 a 0 0 0 0 434 115.231 0.993 8.422 1 U 3.971 0 a 0 0 0 0 435 115.231 0.953 8.422 1 U 3.971 0 a 0 0 0 0 436 118.841 8.400 8.244 1 U 4.577 0 a 0 0 0 0 437 118.497 1.124 8.020 1 U 5.316 0 a 0 0 0 0 438 119.013 3.986 7.780 1 U 5.098 0 a 0 0 0 0 439 117.466 0.850 8.599 1 U 18.647 0 a 0 0 0 0 440 117.294 0.902 8.441 1 U 13.040 0 a 0 0 0 0 441 107.840 4.172 8.224 1 U 47.090 0 a 0 0 0 0 442 121.420 2.065 8.502 1 U 2.546 0 a 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 . . H 1 HN . . 14 ppm . . . 4.706 . . 36165 1 2 . . N 15 N . folded 22 ppm . . . 114 . . 36165 1 3 . . H 1 H . . 10 ppm . . . 4.706 . . 36165 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 36165 _Spectral_peak_list.ID 2 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _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 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #CYANAFORMAT ChH 0 25.134 1.909 1.001 1 U 37.648 0 a 0 0 0 0 1 25.138 1.615 1.000 1 U 14.481 0 a 0 0 0 0 2 23.436 1.260 1.108 1 U 23.329 0 a 0 0 0 0 3 23.403 2.203 1.051 1 U 26.619 0 a 0 0 0 0 4 23.491 8.328 1.042 1 U 19.581 0 a 0 0 0 0 5 23.278 8.433 1.110 1 U 20.248 0 a 0 0 0 0 6 23.296 3.990 1.110 1 U 9.649 0 a 0 0 0 0 7 23.337 3.620 1.110 1 U 18.398 0 a 0 0 0 0 8 23.281 2.388 1.111 1 U 15.235 0 a 0 0 0 0 9 23.284 1.915 1.110 1 U 14.389 0 a 0 0 0 0 10 23.310 1.590 1.111 1 U 7.835 0 a 0 0 0 0 11 23.343 3.784 1.053 1 U 11.081 0 a 0 0 0 0 12 21.459 8.333 1.137 1 U 8.457 0 a 0 0 0 0 13 19.780 8.226 1.426 1 U 14.911 0 a 0 0 0 0 14 19.777 4.391 1.425 1 U 48.980 0 a 0 0 0 0 15 18.394 8.830 1.494 1 U 7.387 0 a 0 0 0 0 16 18.455 7.790 1.495 1 U 31.370 0 a 0 0 0 0 17 18.379 4.024 1.496 1 U 50.914 0 a 0 0 0 0 18 18.352 3.791 1.493 1 U 15.812 0 a 0 0 0 0 19 18.554 3.038 1.496 1 U 7.009 0 a 0 0 0 0 20 18.468 2.912 1.495 1 U 7.940 0 a 0 0 0 0 21 18.344 1.999 1.498 1 U 18.980 0 a 0 0 0 0 22 18.343 0.898 1.497 1 U 45.780 0 a 0 0 0 0 23 18.310 8.544 1.496 1 U 32.373 0 a 0 0 0 0 24 18.135 8.375 1.464 1 U 21.948 0 a 0 0 0 0 25 18.130 3.873 1.464 1 U 23.226 0 a 0 0 0 0 26 18.199 2.238 1.465 1 U 7.354 0 a 0 0 0 0 27 18.142 1.017 1.465 1 U 15.744 0 a 0 0 0 0 28 18.155 0.881 1.467 1 U 32.093 0 a 0 0 0 0 29 17.709 8.432 0.946 1 U 14.587 0 a 0 0 0 0 30 12.413 10.387 0.491 1 U 8.325 0 a 0 0 0 0 31 12.444 7.443 0.491 1 U 6.215 0 a 0 0 0 0 32 12.445 7.063 0.491 1 U 7.214 0 a 0 0 0 0 33 12.398 3.720 0.492 1 U 13.949 0 a 0 0 0 0 34 12.392 0.978 0.492 1 U 22.840 0 a 0 0 0 0 35 11.960 1.821 3.682 1 U 4.966 0 a 0 0 0 0 36 11.749 2.008 3.681 1 U 15.525 0 a 0 0 0 0 37 11.765 4.154 3.674 1 U 12.474 0 a 0 0 0 0 38 38.675 4.479 3.004 1 U 7.303 0 a 0 0 0 0 39 38.675 4.479 3.097 1 U 8.904 0 a 0 0 0 0 40 38.675 7.117 3.097 1 U 5.905 0 a 0 0 0 0 41 38.675 7.121 3.006 1 U 4.607 0 a 0 0 0 0 42 38.675 7.900 3.005 1 U 8.310 0 a 0 0 0 0 43 38.675 7.901 3.096 1 U 10.645 0 a 0 0 0 0 44 18.180 3.777 0.949 1 U 17.946 0 a 0 0 0 0 45 18.180 8.309 0.950 1 U 9.486 0 a 0 0 0 0 46 21.447 3.599 1.137 1 U 9.071 0 a 0 0 0 0 47 21.447 3.863 1.137 1 U 16.514 0 a 0 0 0 0 48 21.447 4.303 1.137 1 U 11.893 0 a 0 0 0 0 49 21.447 8.016 1.137 1 U 5.981 0 a 0 0 0 0 50 25.012 2.358 1.004 1 U 4.861 0 a 0 0 0 0 51 25.012 2.917 1.000 1 U 4.590 0 a 0 0 0 0 52 25.012 3.683 1.001 1 U 9.869 0 a 0 0 0 0 53 25.012 4.274 1.001 1 U 7.456 0 a 0 0 0 0 54 25.012 4.008 1.000 1 U 4.506 0 a 0 0 0 0 55 25.012 8.500 1.000 1 U 5.970 0 a 0 0 0 0 56 25.012 8.075 1.001 1 U 4.287 0 a 0 0 0 0 57 23.230 8.836 1.055 1 U 13.180 0 a 0 0 0 0 58 23.230 7.975 1.054 1 U 4.068 0 a 0 0 0 0 59 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 60 21.447 1.989 1.137 1 U 7.963 0 a 0 0 0 0 61 41.051 4.582 2.779 1 U 6.652 0 a 0 0 0 0 62 41.051 7.915 2.779 1 U 5.901 0 a 0 0 0 0 63 37.487 0.915 2.029 1 U 31.095 0 a 0 0 0 0 64 37.487 3.778 2.028 1 U 5.875 0 a 0 0 0 0 65 37.487 8.284 2.030 1 U 8.528 0 a 0 0 0 0 66 37.487 8.496 2.028 1 U 4.870 0 a 0 0 0 0 67 36.002 4.203 2.238 1 U 8.428 0 a 0 0 0 0 68 36.002 4.196 2.188 1 U 7.795 0 a 0 0 0 0 69 36.002 7.907 2.235 1 U 4.408 0 a 0 0 0 0 70 36.002 7.887 2.188 1 U 4.113 0 a 0 0 0 0 71 36.002 8.060 2.236 1 U 4.949 0 a 0 0 0 0 72 36.002 8.054 2.191 1 U 4.538 0 a 0 0 0 0 73 32.734 4.185 2.126 1 U 11.948 0 a 0 0 0 0 74 32.734 8.143 2.126 1 U 11.717 0 a 0 0 0 0 75 32.734 8.333 2.127 1 U 5.417 0 a 0 0 0 0 76 32.437 3.675 2.281 1 U 6.352 0 a 0 0 0 0 77 32.437 4.457 2.278 1 U 8.781 0 a 0 0 0 0 78 32.437 3.670 1.814 1 U 5.532 0 a 0 0 0 0 79 32.437 4.458 1.813 1 U 6.312 0 a 0 0 0 0 80 32.437 2.026 2.277 1 U 10.004 0 a 0 0 0 0 81 32.437 2.014 1.815 1 U 8.802 0 a 0 0 0 0 82 30.952 3.142 1.754 1 U 8.393 0 a 0 0 0 0 83 30.952 3.140 1.663 1 U 11.756 0 a 0 0 0 0 84 30.952 4.211 1.754 1 U 10.664 0 a 0 0 0 0 85 30.952 4.211 1.663 1 U 17.210 0 a 0 0 0 0 86 30.655 3.214 1.914 1 U 8.885 0 a 0 0 0 0 87 30.655 4.155 1.914 1 U 10.104 0 a 0 0 0 0 88 30.655 7.971 1.915 1 U 6.608 0 a 0 0 0 0 89 30.655 7.905 1.755 1 U 5.735 0 a 0 0 0 0 90 30.655 4.386 1.779 1 U 4.127 0 a 0 0 0 0 91 29.764 4.204 2.014 1 U 8.868 0 a 0 0 0 0 92 29.764 7.910 2.012 1 U 3.634 0 a 0 0 0 0 93 29.764 8.072 2.013 1 U 5.199 0 a 0 0 0 0 94 27.388 3.675 2.022 1 U 21.007 0 a 0 0 0 0 95 27.388 4.067 2.021 1 U 6.600 0 a 0 0 0 0 96 27.388 4.143 2.022 1 U 5.868 0 a 0 0 0 0 97 27.388 4.448 2.023 1 U 5.362 0 a 0 0 0 0 98 27.091 4.213 1.747 1 U 8.262 0 a 0 0 0 0 99 27.091 4.215 1.501 1 U 17.133 0 a 0 0 0 0 100 27.091 7.916 1.503 1 U 9.918 0 a 0 0 0 0 101 27.091 7.923 1.747 1 U 8.953 0 a 0 0 0 0 102 27.091 8.104 1.916 1 U 5.745 0 a 0 0 0 0 103 17.289 1.732 0.622 1 U 16.211 0 a 0 0 0 0 104 17.289 3.713 0.622 1 U 10.731 0 a 0 0 0 0 105 17.289 7.858 0.622 1 U 4.555 0 a 0 0 0 0 106 17.289 8.053 0.622 1 U 7.770 0 a 0 0 0 0 107 17.289 8.456 0.622 1 U 3.187 0 a 0 0 0 0 108 12.537 8.050 0.491 1 U 8.419 0 a 0 0 0 0 109 12.537 8.445 0.491 1 U 4.398 0 a 0 0 0 0 110 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 111 12.537 1.281 0.487 1 U 9.420 0 a 0 0 0 0 112 39.566 4.665 2.979 1 U 6.863 0 a 0 0 0 0 113 39.566 7.308 2.982 1 U 5.191 0 a 0 0 0 0 114 39.566 8.238 2.981 1 U 6.396 0 a 0 0 0 0 115 18.477 1.913 4.214 1 U 21.206 0 a 0 0 0 0 116 18.477 7.985 4.217 1 U 37.413 0 a 0 0 0 0 117 18.774 8.315 4.303 1 U 32.351 0 a 0 0 0 0 118 14.616 1.428 4.392 1 U 45.344 0 a 0 0 0 0 119 14.616 8.224 4.392 1 U 39.673 0 a 0 0 0 0 120 12.834 3.647 0.785 1 U 20.396 0 a 0 0 0 0 121 12.834 1.835 0.784 1 U 28.256 0 a 0 0 0 0 122 12.834 8.310 0.785 1 U 12.490 0 a 0 0 0 0 123 13.131 1.996 0.795 1 U 32.113 0 a 0 0 0 0 124 14.319 1.241 0.800 1 U 20.646 0 a 0 0 0 0 125 14.319 2.027 0.802 1 U 19.570 0 a 0 0 0 0 126 14.319 3.638 0.799 1 U 10.977 0 a 0 0 0 0 127 14.319 8.293 0.796 1 U 8.190 0 a 0 0 0 0 128 14.319 8.520 0.807 1 U 6.665 0 a 0 0 0 0 129 17.586 2.007 0.949 1 U 35.574 0 a 0 0 0 0 130 17.586 8.794 0.948 1 U 6.491 0 a 0 0 0 0 131 17.586 1.271 0.947 1 U 27.602 0 a 0 0 0 0 132 32.734 0.950 2.126 1 U 38.514 0 a 0 0 0 0 133 18.774 2.253 4.304 1 U 13.163 0 a 0 0 0 0 134 18.774 8.462 4.308 1 U 10.986 0 a 0 0 0 0 135 30.358 4.308 2.071 1 U 5.598 0 a 0 0 0 0 136 30.358 4.302 1.945 1 U 6.413 0 a 0 0 0 0 137 30.358 8.334 2.070 1 U 3.728 0 a 0 0 0 0 138 30.358 8.338 1.946 1 U 4.323 0 a 0 0 0 0 139 20.556 4.348 0.941 1 U 7.548 0 a 0 0 0 0 140 20.556 8.150 0.944 1 U 12.218 0 a 0 0 0 0 141 19.665 8.335 1.425 1 U 32.403 0 a 0 0 0 0 142 25.012 1.820 4.463 1 U 11.862 0 a 0 0 0 0 143 25.012 2.278 4.463 1 U 14.550 0 a 0 0 0 0 144 32.437 1.812 2.278 1 U 13.868 0 a 0 0 0 0 145 18.477 4.445 1.494 1 U 7.392 0 a 0 0 0 0 146 25.606 0.923 3.805 1 U 9.632 0 a 0 0 0 0 147 25.606 1.330 3.805 1 U 3.413 0 a 0 0 0 0 148 25.606 2.012 3.805 1 U 3.987 0 a 0 0 0 0 149 42.239 0.865 1.837 1 U 9.962 0 a 0 0 0 0 150 42.239 4.222 1.837 1 U 3.110 0 a 0 0 0 0 151 42.239 7.934 1.835 1 U 2.744 0 a 0 0 0 0 152 41.645 3.984 1.878 1 U 3.360 0 a 0 0 0 0 153 41.645 3.636 1.877 1 U 2.611 0 a 0 0 0 0 154 41.645 8.435 1.877 1 U 3.232 0 a 0 0 0 0 155 41.942 7.943 1.638 1 U 3.861 0 a 0 0 0 0 156 37.190 3.721 1.757 1 U 2.824 0 a 0 0 0 0 157 37.190 0.982 1.752 1 U 3.005 0 a 0 0 0 0 158 37.190 0.615 1.752 1 U 5.070 0 a 0 0 0 0 159 37.190 0.508 1.752 1 U 4.784 0 a 0 0 0 0 160 32.437 8.618 1.818 1 U 2.329 0 a 0 0 0 0 161 12.537 1.717 0.491 1 U 15.362 0 a 0 0 0 0 162 12.537 7.857 0.491 1 U 3.718 0 a 0 0 0 0 163 17.289 7.052 0.622 1 U 3.063 0 a 0 0 0 0 164 41.348 8.472 2.628 1 U 1.975 0 a 0 0 0 0 165 41.348 8.474 2.743 1 U 1.854 0 a 0 0 0 0 166 18.477 0.854 4.228 1 U 22.477 0 a 0 0 0 0 167 18.477 1.490 4.215 1 U 34.468 0 a 0 0 0 0 168 18.477 1.684 4.216 1 U 63.112 0 a 0 0 0 0 169 18.477 8.243 4.213 1 U 23.247 0 a 0 0 0 0 170 18.774 2.202 4.210 1 U 16.454 0 a 0 0 0 0 171 19.962 7.946 4.131 1 U 14.993 0 a 0 0 0 0 172 19.962 1.897 4.128 1 U 33.538 0 a 0 0 0 0 173 19.962 1.699 4.131 1 U 14.226 0 a 0 0 0 0 174 19.962 2.182 4.124 1 U 12.729 0 a 0 0 0 0 175 20.853 3.915 4.413 1 U 26.579 0 a 0 0 0 0 176 20.853 8.248 4.413 1 U 16.672 0 a 0 0 0 0 177 20.853 8.406 4.412 1 U 7.734 0 a 0 0 0 0 178 20.259 3.879 4.491 1 U 35.948 0 a 0 0 0 0 179 20.259 8.146 4.492 1 U 46.315 0 a 0 0 0 0 180 25.903 8.300 3.867 1 U 6.828 0 a 0 0 0 0 181 25.903 4.472 3.865 1 U 16.747 0 a 0 0 0 0 182 18.180 1.913 4.382 1 U 16.402 0 a 0 0 0 0 183 18.180 8.339 4.381 1 U 20.256 0 a 0 0 0 0 184 20.556 3.063 4.476 1 U 28.055 0 a 0 0 0 0 185 20.556 7.905 4.477 1 U 32.477 0 a 0 0 0 0 186 20.556 7.133 4.476 1 U 15.302 0 a 0 0 0 0 187 24.121 0.944 4.187 1 U 29.268 0 a 0 0 0 0 188 24.121 2.137 4.186 1 U 14.867 0 a 0 0 0 0 189 24.121 8.145 4.185 1 U 8.001 0 a 0 0 0 0 190 24.121 8.338 4.186 1 U 37.458 0 a 0 0 0 0 191 44.913 3.650 4.069 1 U 7.345 0 a 0 0 0 0 192 44.913 3.650 4.175 1 U 8.595 0 a 0 0 0 0 193 44.913 8.244 4.070 1 U 5.957 0 a 0 0 0 0 194 44.913 8.247 4.174 1 U 6.441 0 a 0 0 0 0 195 28.576 8.272 1.349 1 U 2.958 0 a 0 0 0 0 196 28.576 8.579 1.351 1 U 2.953 0 a 0 0 0 0 197 28.576 3.778 1.345 1 U 5.586 0 a 0 0 0 0 198 28.576 2.033 1.347 1 U 7.196 0 a 0 0 0 0 199 28.576 3.806 1.621 1 U 5.051 0 a 0 0 0 0 200 28.576 8.288 1.621 1 U 3.519 0 a 0 0 0 0 201 28.576 8.570 1.628 1 U 3.190 0 a 0 0 0 0 202 17.883 1.494 3.973 1 U 13.365 0 a 0 0 0 0 203 16.992 1.508 4.075 1 U 12.727 0 a 0 0 0 0 204 16.992 7.778 4.071 1 U 4.015 0 a 0 0 0 0 205 41.942 1.631 2.848 1 U 7.209 0 a 0 0 0 0 206 41.942 1.630 2.939 1 U 7.559 0 a 0 0 0 0 207 17.586 7.918 4.591 1 U 9.601 0 a 0 0 0 0 208 17.586 2.768 4.593 1 U 16.823 0 a 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 . . H 1 H-aliphatic . . 14 ppm . . . 4.706 . . 36165 2 2 . . C 13 C . folded 38 ppm . . . 25 . . 36165 2 3 . . H 1 H . . 12 ppm . . . 4.706 . . 36165 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 36165 _Spectral_peak_list.ID 3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _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 #FORMAT xeasy3D #INAME 1 C #INAME 2 H #INAME 3 HC #CYANAFORMAT ChH 0 133.077 7.898 7.116 1 U 6.025 0 a 0 0 0 0 1 133.060 6.796 7.116 1 U 33.559 0 a 0 0 0 0 2 133.063 4.473 7.116 1 U 6.913 0 a 0 0 0 0 3 133.065 4.215 7.116 1 U 4.202 0 a 0 0 0 0 4 133.063 3.005 7.118 1 U 9.620 0 a 0 0 0 0 5 131.713 8.235 7.303 1 U 0.679 0 a 0 0 0 0 6 131.895 4.653 7.302 1 U 1.599 0 a 0 0 0 0 7 131.846 3.236 7.302 1 U 2.111 0 a 0 0 0 0 8 131.875 2.978 7.302 1 U 2.300 0 a 0 0 0 0 9 125.536 3.667 7.059 1 U 0.939 0 a 0 0 0 0 10 125.807 8.777 7.056 1 U 0.507 0 a 0 0 0 0 11 125.532 4.022 7.053 1 U 0.406 0 a 0 0 0 0 12 125.696 3.368 7.055 1 U 0.522 0 a 0 0 0 0 13 125.557 8.456 7.053 1 U 0.744 0 a 0 0 0 0 14 125.641 4.332 7.053 1 U 1.000 0 a 0 0 0 0 15 123.831 7.452 7.079 1 U 3.921 0 a 0 0 0 0 16 123.845 6.890 7.079 1 U 4.648 0 a 0 0 0 0 17 120.740 7.079 7.484 1 U 0.556 0 a 0 0 0 0 18 120.729 6.883 7.485 1 U 0.806 0 a 0 0 0 0 19 120.465 7.839 7.227 1 U 0.482 0 a 0 0 0 0 20 120.445 4.064 7.225 1 U 0.471 0 a 0 0 0 0 21 120.475 3.433 7.226 1 U 0.543 0 a 0 0 0 0 22 120.399 3.180 7.225 1 U 0.599 0 a 0 0 0 0 23 120.465 1.892 7.225 1 U 0.547 0 a 0 0 0 0 24 120.463 1.637 7.227 1 U 0.920 0 a 0 0 0 0 25 120.445 0.899 7.226 1 U 1.492 0 a 0 0 0 0 26 118.240 7.116 6.794 1 U 36.307 0 a 0 0 0 0 27 118.219 4.472 6.796 1 U 1.446 0 a 0 0 0 0 28 118.234 4.224 6.795 1 U 2.131 0 a 0 0 0 0 29 118.225 3.094 6.795 1 U 2.347 0 a 0 0 0 0 30 118.185 3.003 6.795 1 U 1.802 0 a 0 0 0 0 31 118.241 7.901 6.793 1 U 1.325 0 a 0 0 0 0 32 114.591 6.885 7.447 1 U 0.710 0 a 0 0 0 0 33 114.690 7.076 7.443 1 U 2.112 0 a 0 0 0 0 34 125.671 7.463 7.059 1 U 0.740 0 a 0 0 0 0 35 131.795 2.981 7.330 1 U 1.285 0 a 0 0 0 0 36 131.795 3.235 7.330 1 U 1.212 0 a 0 0 0 0 37 131.795 8.244 7.331 1 U 0.404 0 a 0 0 0 0 38 133.107 3.093 7.116 1 U 11.007 0 a 0 0 0 0 39 120.422 7.078 6.888 1 U 1.363 0 a 0 0 0 0 40 120.422 7.474 6.888 1 U 0.982 0 a 0 0 0 0 41 125.671 0.490 7.055 1 U 1.699 0 a 0 0 0 0 42 125.671 0.620 7.055 1 U 0.928 0 a 0 0 0 0 43 131.795 4.657 7.331 1 U 0.975 0 a 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 . . H 1 H-aromatic . . 12 ppm . . . 4.705 . . 36165 3 2 . . C 13 C . . 28 ppm . . . 123 . . 36165 3 3 . . H 1 H . . 10 ppm . . . 4.705 . . 36165 3 stop_ save_