######################### # 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 34459 _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 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 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 8.504 128.259 4.271 5 U 821.46 0.00E+00 m 0 0 0 0 0 2 8.502 128.256 1.076 5 U 513.95 0.00E+00 m 0 0 0 0 0 3 8.502 128.255 0.806 5 U 1062.42 0.00E+00 m 0 0 0 0 0 4 8.502 128.252 1.443 5 U 416.22 0.00E+00 m 0 0 0 0 0 5 8.101 127.821 2.642 5 U 308.40 0.00E+00 m 0 0 0 0 0 6 8.100 127.817 4.142 5 U 958.78 0.00E+00 m 0 0 0 0 0 7 8.100 127.815 0.876 5 U 190.37 0.00E+00 m 0 0 0 0 0 8 8.101 127.810 1.832 5 U 164.48 0.00E+00 m 0 0 0 0 0 9 10.300 127.663 0.748 5 U 259.66 0.00E+00 m 0 0 0 0 0 10 10.300 127.662 0.381 5 U 146.57 0.00E+00 m 0 0 0 0 0 11 10.301 127.662 -0.488 5 U 145.58 0.00E+00 m 0 0 0 0 0 12 10.300 127.661 6.889 5 U 572.75 0.00E+00 m 0 0 0 0 0 13 10.299 127.659 8.011 5 U 170.77 0.00E+00 m 0 0 0 0 0 14 10.300 127.659 3.448 5 U 258.99 0.00E+00 m 0 0 0 0 0 15 10.300 127.651 6.220 5 U 171.73 0.00E+00 m 0 0 0 0 0 16 10.300 127.650 8.831 5 U 107.55 0.00E+00 m 0 0 0 0 0 17 10.300 127.649 1.959 5 U 261.68 0.00E+00 m 0 0 0 0 0 18 8.558 126.792 8.135 5 U 123.22 0.00E+00 m 0 0 0 0 0 19 8.558 126.759 2.172 5 U 569.63 0.00E+00 m 0 0 0 0 0 20 8.557 126.759 0.170 5 U 208.23 0.00E+00 m 0 0 0 0 0 21 8.557 126.755 0.974 5 U 498.44 0.00E+00 m 0 0 0 0 0 22 8.557 126.747 4.345 5 U 3656.39 0.00E+00 m 0 0 0 0 0 23 8.558 126.747 1.166 5 U 1211.52 0.00E+00 m 0 0 0 0 0 24 8.557 126.744 2.449 5 U 968.72 0.00E+00 m 0 0 0 0 0 25 8.558 126.744 1.718 5 U 1871.10 0.00E+00 m 0 0 0 0 0 26 8.509 125.660 0.820 5 U 1208.59 0.00E+00 m 0 0 0 0 0 27 8.509 125.657 1.781 5 U 2051.79 0.00E+00 m 0 0 0 0 0 28 8.516 125.656 4.917 5 U 298.02 0.00E+00 m 0 0 0 0 0 29 8.509 125.656 4.271 5 U 2899.69 0.00E+00 m 0 0 0 0 0 30 8.509 125.655 1.564 5 U 1238.49 0.00E+00 m 0 0 0 0 0 31 8.740 125.280 2.343 5 U 296.20 0.00E+00 m 0 0 0 0 0 32 8.742 125.267 1.478 5 U 1047.32 0.00E+00 m 0 0 0 0 0 33 8.742 125.264 0.862 5 U 559.75 0.00E+00 m 0 0 0 0 0 34 8.742 125.262 -0.005 5 U 295.79 0.00E+00 m 0 0 0 0 0 35 8.742 125.255 3.525 5 U 346.02 0.00E+00 m 0 0 0 0 0 36 8.742 125.255 -0.208 5 U 223.22 0.00E+00 m 0 0 0 0 0 37 8.741 125.248 7.526 5 U 221.08 0.00E+00 m 0 0 0 0 0 38 8.737 125.243 4.371 5 U 103.08 0.00E+00 m 0 0 0 0 0 39 9.307 125.102 7.191 5 U 748.47 0.00E+00 m 0 0 0 0 0 40 9.307 125.100 3.180 5 U 189.76 0.00E+00 m 0 0 0 0 0 41 9.307 125.099 7.370 5 U 575.76 0.00E+00 m 0 0 0 0 0 42 9.307 125.096 4.800 5 U 171.76 0.00E+00 m 0 0 0 0 0 43 9.307 125.094 3.410 5 U 643.14 0.00E+00 m 0 0 0 0 0 44 9.307 125.094 4.002 5 U 245.13 0.00E+00 m 0 0 0 0 0 45 9.307 125.093 -1.225 5 U 1613.50 0.00E+00 m 0 0 0 0 0 46 9.307 125.092 2.977 5 U 998.07 0.00E+00 m 0 0 0 0 0 47 9.307 125.087 4.221 5 U 100.52 0.00E+00 m 0 0 0 0 0 48 7.650 124.757 8.056 5 U 128.25 0.00E+00 m 0 0 0 0 0 49 7.649 124.691 2.552 5 U 897.92 0.00E+00 m 0 0 0 0 0 50 7.649 124.684 2.767 5 U 854.19 0.00E+00 m 0 0 0 0 0 51 8.402 124.599 4.022 5 U 408.58 0.00E+00 m 0 0 0 0 0 52 8.402 124.598 3.815 5 U 199.08 0.00E+00 m 0 0 0 0 0 53 8.402 124.594 4.251 5 U 637.34 0.00E+00 m 0 0 0 0 0 54 8.400 124.588 2.680 5 U 1473.93 0.00E+00 m 0 0 0 0 0 55 8.402 124.588 2.823 5 U 1523.11 0.00E+00 m 0 0 0 0 0 56 8.402 124.584 4.454 5 U 794.54 0.00E+00 m 0 0 0 0 0 57 7.361 124.376 1.482 5 U 108.73 0.00E+00 m 0 0 0 0 0 58 7.360 124.376 -0.005 5 U 116.09 0.00E+00 m 0 0 0 0 0 59 7.361 124.375 5.340 5 U 360.87 0.00E+00 m 0 0 0 0 0 60 7.360 124.369 8.370 5 U 304.08 0.00E+00 m 0 0 0 0 0 61 8.037 124.282 8.279 5 U 309.37 0.00E+00 m 0 0 0 0 0 62 8.040 124.282 4.208 5 U 325.05 0.00E+00 m 0 0 0 0 0 63 8.037 124.279 3.075 5 U 236.73 0.00E+00 m 0 0 0 0 0 64 8.037 124.277 4.552 5 U 1240.18 0.00E+00 m 0 0 0 0 0 65 8.037 124.273 1.650 5 U 663.12 0.00E+00 m 0 0 0 0 0 66 8.037 124.271 1.295 5 U 207.23 0.00E+00 m 0 0 0 0 0 67 8.830 124.179 6.220 5 U 158.83 0.00E+00 m 0 0 0 0 0 68 8.832 124.168 4.125 5 U 683.67 0.00E+00 m 0 0 0 0 0 69 8.830 124.168 4.280 5 U 944.89 0.00E+00 m 0 0 0 0 0 70 8.830 124.167 2.088 5 U 2490.32 0.00E+00 m 0 0 0 0 0 71 8.829 124.167 3.094 5 U 682.74 0.00E+00 m 0 0 0 0 0 72 8.903 124.156 8.647 5 U 618.90 0.00E+00 m 0 0 0 0 0 73 8.830 124.148 3.753 5 U 126.89 0.00E+00 m 0 0 0 0 0 74 8.904 124.148 2.142 5 U 1895.16 0.00E+00 m 0 0 0 0 0 75 8.904 124.148 1.945 5 U 1277.21 0.00E+00 m 0 0 0 0 0 76 8.904 124.146 2.399 5 U 522.16 0.00E+00 m 0 0 0 0 0 77 8.904 124.144 3.931 5 U 624.51 0.00E+00 m 0 0 0 0 0 78 8.904 124.143 1.725 5 U 288.83 0.00E+00 m 0 0 0 0 0 79 8.902 124.140 3.179 5 U 176.17 0.00E+00 m 0 0 0 0 0 80 8.084 124.052 0.005 5 U 223.17 0.00E+00 m 0 0 0 0 0 81 8.083 124.024 -0.495 5 U 277.27 0.00E+00 m 0 0 0 0 0 82 8.085 124.023 2.251 5 U 959.42 0.00E+00 m 0 0 0 0 0 83 8.084 124.021 2.835 5 U 835.93 0.00E+00 m 0 0 0 0 0 84 8.084 124.017 1.426 5 U 986.96 0.00E+00 m 0 0 0 0 0 85 8.085 124.015 8.395 5 U 648.10 0.00E+00 m 0 0 0 0 0 86 8.084 124.009 0.432 5 U 1159.12 0.00E+00 m 0 0 0 0 0 87 8.085 124.004 7.260 5 U 896.27 0.00E+00 m 0 0 0 0 0 88 8.084 124.002 4.045 5 U 393.53 0.00E+00 m 0 0 0 0 0 89 8.085 123.979 2.628 5 U 170.27 0.00E+00 m 0 0 0 0 0 90 8.349 123.335 0.170 5 U 171.62 0.00E+00 m 0 0 0 0 0 91 8.350 123.313 6.515 5 U 949.12 0.00E+00 m 0 0 0 0 0 92 8.350 123.306 7.970 5 U 856.29 0.00E+00 m 0 0 0 0 0 93 8.351 123.276 3.794 5 U 624.75 0.00E+00 m 0 0 0 0 0 94 8.351 123.266 1.730 5 U 730.55 0.00E+00 m 0 0 0 0 0 95 8.351 123.236 6.788 5 U 211.77 0.00E+00 m 0 0 0 0 0 96 8.351 123.223 3.174 5 U 1029.02 0.00E+00 m 0 0 0 0 0 97 8.352 123.189 2.685 5 U 2362.27 0.00E+00 m 0 0 0 0 0 98 8.125 122.866 4.152 5 U 250.04 0.00E+00 m 0 0 0 0 0 99 8.124 122.846 1.839 5 U 328.43 0.00E+00 m 0 0 0 0 0 100 8.123 122.846 1.100 5 U 180.11 0.00E+00 m 0 0 0 0 0 101 8.355 122.841 9.304 5 U 601.50 0.00E+00 m 0 0 0 0 0 102 8.124 122.838 0.880 5 U 103.59 0.00E+00 m 0 0 0 0 0 103 8.355 122.816 7.361 5 U 1292.42 0.00E+00 m 0 0 0 0 0 104 8.355 122.808 4.800 5 U 262.17 0.00E+00 m 0 0 0 0 0 105 8.356 122.767 -1.225 5 U 204.40 0.00E+00 m 0 0 0 0 0 106 8.689 122.635 1.561 5 U 151.04 0.00E+00 m 0 0 0 0 0 107 8.689 122.631 4.045 5 U 507.94 0.00E+00 m 0 0 0 0 0 108 8.689 122.626 7.530 5 U 1321.58 0.00E+00 m 0 0 0 0 0 109 8.688 122.625 -1.226 5 U 130.82 0.00E+00 m 0 0 0 0 0 110 8.689 122.624 4.405 5 U 275.58 0.00E+00 m 0 0 0 0 0 111 8.688 122.624 2.998 5 U 1573.62 0.00E+00 m 0 0 0 0 0 112 8.688 122.620 6.245 5 U 205.62 0.00E+00 m 0 0 0 0 0 113 8.687 122.620 6.999 5 U 125.34 0.00E+00 m 0 0 0 0 0 114 8.687 122.617 7.183 5 U 176.91 0.00E+00 m 0 0 0 0 0 115 8.690 122.596 0.816 5 U 118.00 0.00E+00 m 0 0 0 0 0 116 8.550 122.573 8.361 5 U 935.19 0.00E+00 m 0 0 0 0 0 117 8.551 122.411 2.118 5 U 430.73 0.00E+00 m 0 0 0 0 0 118 8.551 122.407 1.353 5 U 871.89 0.00E+00 m 0 0 0 0 0 119 8.551 122.403 4.191 5 U 630.18 0.00E+00 m 0 0 0 0 0 120 8.550 122.388 4.381 5 U 263.64 0.00E+00 m 0 0 0 0 0 121 8.071 121.745 6.954 5 U 255.71 0.00E+00 m 0 0 0 0 0 122 8.070 121.732 2.545 5 U 251.65 0.00E+00 m 0 0 0 0 0 123 8.070 121.745 3.175 5 U 386.16 0.00E+00 m 0 0 0 0 0 124 8.070 121.741 2.920 5 U 1375.70 0.00E+00 m 0 0 0 0 0 125 7.235 121.760 7.718 5 U 102.35 0.00E+00 m 0 0 0 0 0 126 7.235 121.717 3.556 5 U 112.42 0.00E+00 m 0 0 0 0 0 127 7.235 121.722 2.140 5 U 1881.24 0.00E+00 m 0 0 0 0 0 128 7.235 121.725 1.810 5 U 1117.89 0.00E+00 m 0 0 0 0 0 129 7.235 121.724 1.517 5 U 506.27 0.00E+00 m 0 0 0 0 0 130 7.234 121.724 1.130 5 U 933.44 0.00E+00 m 0 0 0 0 0 131 8.344 121.644 4.200 5 U 517.33 0.00E+00 m 0 0 0 0 0 132 6.504 121.269 2.445 5 U 131.45 0.00E+00 m 0 0 0 0 0 133 6.504 121.256 3.171 5 U 432.60 0.00E+00 m 0 0 0 0 0 134 6.504 121.254 0.909 5 U 390.71 0.00E+00 m 0 0 0 0 0 135 6.504 121.252 1.275 5 U 480.69 0.00E+00 m 0 0 0 0 0 136 6.504 121.252 1.726 5 U 1553.64 0.00E+00 m 0 0 0 0 0 137 6.505 121.251 4.279 5 U 267.79 0.00E+00 m 0 0 0 0 0 138 6.504 121.248 2.172 5 U 280.94 0.00E+00 m 0 0 0 0 0 139 6.504 121.246 3.960 5 U 542.39 0.00E+00 m 0 0 0 0 0 140 6.504 121.228 7.240 5 U 244.08 0.00E+00 m 0 0 0 0 0 141 7.728 120.833 2.440 5 U 3380.85 0.00E+00 m 0 0 0 0 0 142 7.728 120.802 9.250 5 U 260.53 0.00E+00 m 0 0 0 0 0 143 7.727 120.760 3.802 5 U 630.31 0.00E+00 m 0 0 0 0 0 144 7.729 120.760 4.058 5 U 2491.52 0.00E+00 m 0 0 0 0 0 145 7.729 120.698 0.957 5 U 930.79 0.00E+00 m 0 0 0 0 0 146 8.299 120.649 4.380 5 U 2225.67 0.00E+00 m 0 0 0 0 0 147 8.299 120.632 3.079 5 U 1950.49 0.00E+00 m 0 0 0 0 0 148 8.299 120.583 4.551 5 U 2497.27 0.00E+00 m 0 0 0 0 0 149 7.729 120.546 1.701 5 U 2497.24 0.00E+00 m 0 0 0 0 0 150 7.728 120.505 8.512 5 U 1974.73 0.00E+00 m 0 0 0 0 0 151 8.135 120.445 4.511 5 U 1286.38 0.00E+00 m 0 0 0 0 0 152 8.135 120.445 4.055 5 U 631.40 0.00E+00 m 0 0 0 0 0 153 8.135 120.445 4.335 5 U 679.47 0.00E+00 m 0 0 0 0 0 154 8.277 120.428 4.029 5 U 1063.02 0.00E+00 m 0 0 0 0 0 155 8.277 120.391 2.544 5 U 969.86 0.00E+00 m 0 0 0 0 0 156 8.136 120.388 2.938 5 U 3175.38 0.00E+00 m 0 0 0 0 0 157 8.596 120.315 3.937 5 U 782.91 0.00E+00 m 0 0 0 0 0 158 8.595 120.310 7.859 5 U 1007.82 0.00E+00 m 0 0 0 0 0 159 8.596 120.304 4.729 5 U 2226.29 0.00E+00 m 0 0 0 0 0 160 8.597 120.299 2.628 5 U 1292.77 0.00E+00 m 0 0 0 0 0 161 7.752 120.287 3.647 5 U 317.19 0.00E+00 m 0 0 0 0 0 162 7.828 120.284 1.011 5 U 527.46 0.00E+00 m 0 0 0 0 0 163 7.828 120.284 2.082 5 U 1156.96 0.00E+00 m 0 0 0 0 0 164 7.828 120.283 1.780 5 U 4902.95 0.00E+00 m 0 0 0 0 0 165 7.828 120.281 1.402 5 U 684.57 0.00E+00 m 0 0 0 0 0 166 7.829 120.278 0.822 5 U 546.03 0.00E+00 m 0 0 0 0 0 167 8.137 120.276 6.969 5 U 643.92 0.00E+00 m 0 0 0 0 0 168 7.262 120.268 3.263 5 U 684.75 0.00E+00 m 0 0 0 0 0 169 7.261 120.265 4.052 5 U 1033.63 0.00E+00 m 0 0 0 0 0 170 7.262 120.259 2.257 5 U 1841.09 0.00E+00 m 0 0 0 0 0 171 8.138 120.258 0.666 5 U 1334.20 0.00E+00 m 0 0 0 0 0 172 9.234 120.171 2.848 5 U 106.62 0.00E+00 m 0 0 0 0 0 173 8.277 120.171 7.327 5 U 660.37 0.00E+00 m 0 0 0 0 0 174 8.418 120.126 4.800 5 U 430.62 0.00E+00 m 0 0 0 0 0 175 8.418 120.109 7.749 5 U 318.17 0.00E+00 m 0 0 0 0 0 176 8.417 120.106 7.358 5 U 440.26 0.00E+00 m 0 0 0 0 0 177 8.417 120.102 3.447 5 U 3459.92 0.00E+00 m 0 0 0 0 0 178 8.417 120.100 6.908 5 U 1034.89 0.00E+00 m 0 0 0 0 0 179 8.417 120.089 7.148 5 U 1143.95 0.00E+00 m 0 0 0 0 0 180 8.505 120.087 4.340 5 U 587.46 0.00E+00 m 0 0 0 0 0 181 8.505 120.084 9.250 5 U 147.38 0.00E+00 m 0 0 0 0 0 182 8.505 120.076 2.443 5 U 879.78 0.00E+00 m 0 0 0 0 0 183 8.505 120.076 7.725 5 U 2216.68 0.00E+00 m 0 0 0 0 0 184 8.505 120.074 1.198 5 U 368.49 0.00E+00 m 0 0 0 0 0 185 8.505 120.072 1.952 5 U 2235.41 0.00E+00 m 0 0 0 0 0 186 8.505 120.071 7.152 5 U 225.63 0.00E+00 m 0 0 0 0 0 187 8.505 120.068 1.626 5 U 1673.56 0.00E+00 m 0 0 0 0 0 188 8.278 120.063 8.844 5 U 224.82 0.00E+00 m 0 0 0 0 0 189 8.821 120.048 7.848 5 U 156.09 0.00E+00 m 0 0 0 0 0 190 8.628 120.042 2.856 5 U 602.91 0.00E+00 m 0 0 0 0 0 191 8.821 120.040 4.663 5 U 566.85 0.00E+00 m 0 0 0 0 0 192 8.630 120.037 4.414 5 U 832.13 0.00E+00 m 0 0 0 0 0 193 8.820 120.035 4.211 5 U 395.66 0.00E+00 m 0 0 0 0 0 194 8.629 120.026 1.349 5 U 113.59 0.00E+00 m 0 0 0 0 0 195 8.820 120.021 3.117 5 U 1096.02 0.00E+00 m 0 0 0 0 0 196 7.941 120.021 1.816 5 U 695.60 0.00E+00 m 0 0 0 0 0 197 8.820 120.021 7.404 5 U 945.81 0.00E+00 m 0 0 0 0 0 198 8.820 120.016 3.743 5 U 280.87 0.00E+00 m 0 0 0 0 0 199 8.820 120.010 6.225 5 U 483.86 0.00E+00 m 0 0 0 0 0 200 8.279 120.001 2.217 5 U 1943.70 0.00E+00 m 0 0 0 0 0 201 7.730 119.977 1.523 5 U 3687.62 0.00E+00 m 0 0 0 0 0 202 7.942 119.974 4.224 5 U 1209.85 0.00E+00 m 0 0 0 0 0 203 8.278 119.965 1.950 5 U 2361.13 0.00E+00 m 0 0 0 0 0 204 7.940 119.937 2.116 5 U 2988.84 0.00E+00 m 0 0 0 0 0 205 7.940 119.927 3.744 5 U 746.45 0.00E+00 m 0 0 0 0 0 206 7.940 119.897 6.217 5 U 118.26 0.00E+00 m 0 0 0 0 0 207 8.383 119.844 2.528 5 U 212.66 0.00E+00 m 0 0 0 0 0 208 8.382 119.838 3.010 5 U 1080.31 0.00E+00 m 0 0 0 0 0 209 8.383 119.832 1.790 5 U 1236.72 0.00E+00 m 0 0 0 0 0 210 8.382 119.813 1.580 5 U 728.46 0.00E+00 m 0 0 0 0 0 211 8.101 119.809 3.710 5 U 304.02 0.00E+00 m 0 0 0 0 0 212 8.102 119.805 2.093 5 U 3339.20 0.00E+00 m 0 0 0 0 0 213 8.102 119.799 1.909 5 U 2113.46 0.00E+00 m 0 0 0 0 0 214 8.101 119.798 1.385 5 U 809.17 0.00E+00 m 0 0 0 0 0 215 8.101 119.790 0.998 5 U 879.69 0.00E+00 m 0 0 0 0 0 216 8.101 119.788 3.930 5 U 1245.69 0.00E+00 m 0 0 0 0 0 217 8.101 119.785 3.421 5 U 585.18 0.00E+00 m 0 0 0 0 0 218 8.018 119.686 2.237 5 U 257.66 0.00E+00 m 0 0 0 0 0 219 8.019 119.668 6.889 5 U 376.32 0.00E+00 m 0 0 0 0 0 220 8.019 119.668 -0.489 5 U 165.76 0.00E+00 m 0 0 0 0 0 221 8.019 119.668 0.391 5 U 206.83 0.00E+00 m 0 0 0 0 0 222 8.019 119.664 1.954 5 U 1086.96 0.00E+00 m 0 0 0 0 0 223 8.019 119.664 4.531 5 U 353.45 0.00E+00 m 0 0 0 0 0 224 8.019 119.662 3.085 5 U 917.19 0.00E+00 m 0 0 0 0 0 225 8.019 119.644 8.260 5 U 1171.88 0.00E+00 m 0 0 0 0 0 226 7.409 119.269 2.117 5 U 1079.35 0.00E+00 m 0 0 0 0 0 227 7.408 119.257 1.614 5 U 1228.95 0.00E+00 m 0 0 0 0 0 228 7.408 119.246 4.210 5 U 1341.56 0.00E+00 m 0 0 0 0 0 229 7.409 119.224 2.395 5 U 287.26 0.00E+00 m 0 0 0 0 0 230 8.155 119.168 7.757 5 U 704.56 0.00E+00 m 0 0 0 0 0 231 8.153 119.164 2.247 5 U 1186.84 0.00E+00 m 0 0 0 0 0 232 8.152 119.150 2.062 5 U 1207.56 0.00E+00 m 0 0 0 0 0 233 8.153 119.144 4.222 5 U 1593.54 0.00E+00 m 0 0 0 0 0 234 8.414 118.890 0.005 5 U 262.00 0.00E+00 m 0 0 0 0 0 235 8.413 118.890 8.121 5 U 3986.01 0.00E+00 m 0 0 0 0 0 236 8.414 118.885 2.211 5 U 1036.46 0.00E+00 m 0 0 0 0 0 237 8.414 118.882 1.431 5 U 977.28 0.00E+00 m 0 0 0 0 0 238 8.414 118.879 2.805 5 U 1227.06 0.00E+00 m 0 0 0 0 0 239 8.414 118.875 0.431 5 U 642.73 0.00E+00 m 0 0 0 0 0 240 8.414 118.871 3.791 5 U 224.77 0.00E+00 m 0 0 0 0 0 241 8.414 118.867 -0.489 5 U 219.03 0.00E+00 m 0 0 0 0 0 242 8.414 118.866 4.158 5 U 668.20 0.00E+00 m 0 0 0 0 0 243 8.414 118.864 4.361 5 U 294.36 0.00E+00 m 0 0 0 0 0 244 8.073 118.480 4.440 5 U 996.14 0.00E+00 m 0 0 0 0 0 245 8.073 118.478 2.822 5 U 1224.55 0.00E+00 m 0 0 0 0 0 246 8.073 118.476 8.390 5 U 1130.29 0.00E+00 m 0 0 0 0 0 247 7.388 118.443 8.014 5 U 1364.16 0.00E+00 m 0 0 0 0 0 248 7.388 118.433 2.833 5 U 794.74 0.00E+00 m 0 0 0 0 0 249 7.388 118.430 4.523 5 U 158.38 0.00E+00 m 0 0 0 0 0 250 7.388 118.429 3.913 5 U 451.18 0.00E+00 m 0 0 0 0 0 251 7.388 118.429 4.065 5 U 1254.04 0.00E+00 m 0 0 0 0 0 252 8.538 118.279 8.034 5 U 306.80 0.00E+00 m 0 0 0 0 0 253 8.002 118.249 2.837 5 U 628.20 0.00E+00 m 0 0 0 0 0 254 8.002 118.248 7.392 5 U 1146.66 0.00E+00 m 0 0 0 0 0 255 8.002 118.248 4.065 5 U 632.30 0.00E+00 m 0 0 0 0 0 256 8.002 118.238 3.923 5 U 2648.40 0.00E+00 m 0 0 0 0 0 257 8.539 118.234 8.286 5 U 966.37 0.00E+00 m 0 0 0 0 0 258 8.539 118.233 4.266 5 U 1128.64 0.00E+00 m 0 0 0 0 0 259 8.002 118.233 4.289 5 U 1969.04 0.00E+00 m 0 0 0 0 0 260 8.539 118.231 2.551 5 U 558.63 0.00E+00 m 0 0 0 0 0 261 8.539 118.229 3.270 5 U 144.69 0.00E+00 m 0 0 0 0 0 262 8.539 118.229 2.210 5 U 4055.39 0.00E+00 m 0 0 0 0 0 263 8.538 118.225 8.810 5 U 737.00 0.00E+00 m 0 0 0 0 0 264 7.134 118.031 1.176 5 U 108.77 0.00E+00 m 0 0 0 0 0 265 7.135 118.025 2.147 5 U 217.14 0.00E+00 m 0 0 0 0 0 266 7.136 118.025 4.205 5 U 582.18 0.00E+00 m 0 0 0 0 0 267 7.135 117.999 7.723 5 U 807.84 0.00E+00 m 0 0 0 0 0 268 8.925 117.980 7.352 5 U 546.81 0.00E+00 m 0 0 0 0 0 269 8.925 117.953 2.533 5 U 259.41 0.00E+00 m 0 0 0 0 0 270 8.924 117.953 3.440 5 U 717.21 0.00E+00 m 0 0 0 0 0 271 8.925 117.947 8.405 5 U 654.00 0.00E+00 m 0 0 0 0 0 272 8.924 117.946 1.768 5 U 2597.86 0.00E+00 m 0 0 0 0 0 273 8.924 117.946 1.200 5 U 675.05 0.00E+00 m 0 0 0 0 0 274 8.925 117.946 2.125 5 U 195.08 0.00E+00 m 0 0 0 0 0 275 8.924 117.945 3.179 5 U 844.06 0.00E+00 m 0 0 0 0 0 276 8.924 117.942 0.841 5 U 1017.89 0.00E+00 m 0 0 0 0 0 277 8.924 117.929 4.195 5 U 429.23 0.00E+00 m 0 0 0 0 0 278 8.633 117.660 7.822 5 U 618.16 0.00E+00 m 0 0 0 0 0 279 8.634 117.657 8.073 5 U 321.39 0.00E+00 m 0 0 0 0 0 280 8.634 117.655 7.475 5 U 598.98 0.00E+00 m 0 0 0 0 0 281 8.634 117.655 4.520 5 U 256.30 0.00E+00 m 0 0 0 0 0 282 8.634 117.655 3.705 5 U 192.03 0.00E+00 m 0 0 0 0 0 283 8.632 117.651 0.816 5 U 183.74 0.00E+00 m 0 0 0 0 0 284 8.634 117.650 4.180 5 U 1136.25 0.00E+00 m 0 0 0 0 0 285 7.959 117.385 7.273 5 U 1191.46 0.00E+00 m 0 0 0 0 0 286 8.082 117.384 1.586 5 U 354.74 0.00E+00 m 0 0 0 0 0 287 7.959 117.383 3.185 5 U 1960.31 0.00E+00 m 0 0 0 0 0 288 8.083 117.381 3.376 5 U 372.81 0.00E+00 m 0 0 0 0 0 289 7.959 117.380 2.689 5 U 403.78 0.00E+00 m 0 0 0 0 0 290 7.959 117.378 4.356 5 U 1120.92 0.00E+00 m 0 0 0 0 0 291 8.083 117.374 1.801 5 U 1176.51 0.00E+00 m 0 0 0 0 0 292 8.083 117.369 2.540 5 U 2148.06 0.00E+00 m 0 0 0 0 0 293 7.959 117.368 6.798 5 U 218.54 0.00E+00 m 0 0 0 0 0 294 7.958 117.366 6.505 5 U 125.00 0.00E+00 m 0 0 0 0 0 295 8.083 117.356 6.898 5 U 154.38 0.00E+00 m 0 0 0 0 0 296 8.081 117.346 8.335 5 U 1799.40 0.00E+00 m 0 0 0 0 0 297 7.539 117.305 4.409 5 U 465.06 0.00E+00 m 0 0 0 0 0 298 7.539 117.305 2.341 5 U 1020.31 0.00E+00 m 0 0 0 0 0 299 7.957 117.297 2.103 5 U 160.62 0.00E+00 m 0 0 0 0 0 300 7.843 117.132 7.408 5 U 736.01 0.00E+00 m 0 0 0 0 0 301 7.844 117.131 3.750 5 U 196.06 0.00E+00 m 0 0 0 0 0 302 7.844 117.125 2.399 5 U 751.61 0.00E+00 m 0 0 0 0 0 303 7.844 117.123 4.132 5 U 810.62 0.00E+00 m 0 0 0 0 0 304 7.844 117.109 4.456 5 U 205.92 0.00E+00 m 0 0 0 0 0 305 8.060 116.851 4.230 5 U 2928.97 0.00E+00 m 0 0 0 0 0 306 7.152 116.650 0.818 5 U 215.85 0.00E+00 m 0 0 0 0 0 307 7.152 116.647 8.671 5 U 100.28 0.00E+00 m 0 0 0 0 0 308 7.152 116.643 1.127 5 U 293.58 0.00E+00 m 0 0 0 0 0 309 8.349 116.346 4.225 5 U 1015.28 0.00E+00 m 0 0 0 0 0 310 8.349 116.345 2.129 5 U 112.38 0.00E+00 m 0 0 0 0 0 311 8.349 116.340 1.362 5 U 496.61 0.00E+00 m 0 0 0 0 0 312 8.349 116.334 3.816 5 U 603.23 0.00E+00 m 0 0 0 0 0 313 7.359 115.907 1.782 5 U 640.66 0.00E+00 m 0 0 0 0 0 314 7.359 115.905 3.173 5 U 230.65 0.00E+00 m 0 0 0 0 0 315 7.359 115.903 1.200 5 U 323.72 0.00E+00 m 0 0 0 0 0 316 7.359 115.899 2.911 5 U 127.99 0.00E+00 m 0 0 0 0 0 317 7.769 115.899 2.083 5 U 248.83 0.00E+00 m 0 0 0 0 0 318 7.359 115.898 4.187 5 U 759.88 0.00E+00 m 0 0 0 0 0 319 7.769 115.898 3.305 5 U 551.06 0.00E+00 m 0 0 0 0 0 320 7.359 115.897 0.843 5 U 184.91 0.00E+00 m 0 0 0 0 0 321 7.359 115.897 2.632 5 U 1957.01 0.00E+00 m 0 0 0 0 0 322 7.359 115.891 3.420 5 U 174.31 0.00E+00 m 0 0 0 0 0 323 7.769 115.875 2.263 5 U 171.75 0.00E+00 m 0 0 0 0 0 324 8.830 115.697 3.235 5 U 364.19 0.00E+00 m 0 0 0 0 0 325 8.829 115.696 3.089 5 U 547.85 0.00E+00 m 0 0 0 0 0 326 8.828 115.686 4.233 5 U 2440.96 0.00E+00 m 0 0 0 0 0 327 8.827 115.682 4.035 5 U 491.27 0.00E+00 m 0 0 0 0 0 328 8.827 115.674 8.040 5 U 723.68 0.00E+00 m 0 0 0 0 0 329 7.553 115.230 6.979 5 U 4936.82 0.00E+00 m 0 0 0 0 0 330 7.855 115.176 6.920 5 U 230.75 0.00E+00 m 0 0 0 0 0 331 7.856 115.160 2.632 5 U 558.57 0.00E+00 m 0 0 0 0 0 332 7.856 115.158 2.961 5 U 751.73 0.00E+00 m 0 0 0 0 0 333 7.856 115.154 4.715 5 U 747.75 0.00E+00 m 0 0 0 0 0 334 7.856 115.153 3.931 5 U 340.77 0.00E+00 m 0 0 0 0 0 335 7.957 115.129 8.609 5 U 106.14 0.00E+00 m 0 0 0 0 0 336 7.957 115.058 3.950 5 U 862.49 0.00E+00 m 0 0 0 0 0 337 7.957 115.057 3.091 5 U 317.11 0.00E+00 m 0 0 0 0 0 338 7.957 115.050 4.219 5 U 573.82 0.00E+00 m 0 0 0 0 0 339 8.662 114.699 6.506 5 U 530.78 0.00E+00 m 0 0 0 0 0 340 8.661 114.694 2.399 5 U 216.07 0.00E+00 m 0 0 0 0 0 341 8.661 114.692 2.140 5 U 783.20 0.00E+00 m 0 0 0 0 0 342 8.662 114.692 7.252 5 U 993.44 0.00E+00 m 0 0 0 0 0 343 8.661 114.691 1.945 5 U 743.76 0.00E+00 m 0 0 0 0 0 344 8.661 114.691 3.175 5 U 1230.79 0.00E+00 m 0 0 0 0 0 345 8.662 114.691 1.733 5 U 266.80 0.00E+00 m 0 0 0 0 0 346 8.661 114.689 4.281 5 U 787.32 0.00E+00 m 0 0 0 0 0 347 8.661 114.684 3.927 5 U 244.04 0.00E+00 m 0 0 0 0 0 348 8.661 114.683 6.904 5 U 110.60 0.00E+00 m 0 0 0 0 0 349 7.193 114.564 2.962 5 U 269.66 0.00E+00 m 0 0 0 0 0 350 7.194 114.550 4.214 5 U 897.85 0.00E+00 m 0 0 0 0 0 351 7.194 114.550 1.911 5 U 1466.77 0.00E+00 m 0 0 0 0 0 352 7.194 114.545 1.619 5 U 1371.25 0.00E+00 m 0 0 0 0 0 353 7.193 114.545 6.265 5 U 115.30 0.00E+00 m 0 0 0 0 0 354 7.194 114.536 -1.225 5 U 801.13 0.00E+00 m 0 0 0 0 0 355 8.416 114.272 0.994 5 U 176.24 0.00E+00 m 0 0 0 0 0 356 8.416 114.263 4.270 5 U 1125.63 0.00E+00 m 0 0 0 0 0 357 8.416 114.263 3.920 5 U 480.70 0.00E+00 m 0 0 0 0 0 358 8.416 114.262 3.769 5 U 693.01 0.00E+00 m 0 0 0 0 0 359 8.416 114.262 8.070 5 U 1032.29 0.00E+00 m 0 0 0 0 0 360 8.416 114.258 2.983 5 U 813.44 0.00E+00 m 0 0 0 0 0 361 8.415 114.258 1.783 5 U 153.64 0.00E+00 m 0 0 0 0 0 362 8.416 114.257 8.631 5 U 817.15 0.00E+00 m 0 0 0 0 0 363 8.415 114.256 2.718 5 U 496.87 0.00E+00 m 0 0 0 0 0 364 7.527 113.847 -1.225 5 U 115.82 0.00E+00 m 0 0 0 0 0 365 7.528 113.801 1.553 5 U 899.94 0.00E+00 m 0 0 0 0 0 366 7.528 113.797 0.816 5 U 270.06 0.00E+00 m 0 0 0 0 0 367 7.528 113.794 7.154 5 U 1472.92 0.00E+00 m 0 0 0 0 0 368 7.528 113.789 4.415 5 U 528.18 0.00E+00 m 0 0 0 0 0 369 7.528 113.788 3.010 5 U 865.88 0.00E+00 m 0 0 0 0 0 370 6.969 113.423 2.632 5 U 172.71 0.00E+00 m 0 0 0 0 0 371 7.628 113.373 6.961 5 U 10139.65 0.00E+00 m 0 0 0 0 0 372 7.629 113.348 2.631 5 U 580.91 0.00E+00 m 0 0 0 0 0 373 9.256 113.240 1.344 5 U 1293.13 0.00E+00 m 0 0 0 0 0 374 9.256 113.240 8.506 5 U 273.47 0.00E+00 m 0 0 0 0 0 375 9.257 113.237 4.413 5 U 666.33 0.00E+00 m 0 0 0 0 0 376 9.256 113.234 1.787 5 U 861.14 0.00E+00 m 0 0 0 0 0 377 9.256 113.233 2.444 5 U 1314.41 0.00E+00 m 0 0 0 0 0 378 9.257 113.233 0.952 5 U 208.38 0.00E+00 m 0 0 0 0 0 379 9.256 113.231 1.560 5 U 321.24 0.00E+00 m 0 0 0 0 0 380 9.256 113.230 2.014 5 U 539.72 0.00E+00 m 0 0 0 0 0 381 9.256 113.224 4.722 5 U 371.05 0.00E+00 m 0 0 0 0 0 382 9.256 113.221 7.731 5 U 218.86 0.00E+00 m 0 0 0 0 0 383 7.805 113.176 7.096 5 U 5164.70 0.00E+00 m 0 0 0 0 0 384 7.095 113.166 2.843 5 U 361.71 0.00E+00 m 0 0 0 0 0 385 8.021 113.164 7.548 5 U 2028.14 0.00E+00 m 0 0 0 0 0 386 8.021 113.158 2.635 5 U 1596.94 0.00E+00 m 0 0 0 0 0 387 8.021 113.157 1.714 5 U 563.97 0.00E+00 m 0 0 0 0 0 388 8.021 113.156 2.062 5 U 438.91 0.00E+00 m 0 0 0 0 0 389 7.806 113.145 2.846 5 U 773.21 0.00E+00 m 0 0 0 0 0 390 7.589 113.101 6.876 5 U 8016.54 0.00E+00 m 0 0 0 0 0 391 8.020 113.063 6.966 5 U 303.07 0.00E+00 m 0 0 0 0 0 392 6.967 112.861 4.291 5 U 109.03 0.00E+00 m 0 0 0 0 0 393 7.856 112.847 6.962 5 U 7269.13 0.00E+00 m 0 0 0 0 0 394 7.856 112.828 4.292 5 U 114.57 0.00E+00 m 0 0 0 0 0 395 7.856 112.826 2.855 5 U 837.55 0.00E+00 m 0 0 0 0 0 396 7.856 112.823 4.512 5 U 343.42 0.00E+00 m 0 0 0 0 0 397 6.967 112.806 4.518 5 U 165.34 0.00E+00 m 0 0 0 0 0 398 7.857 112.804 2.280 5 U 128.06 0.00E+00 m 0 0 0 0 0 399 6.934 111.601 7.570 5 U 9218.39 0.00E+00 m 0 0 0 0 0 400 6.935 111.584 2.547 5 U 489.31 0.00E+00 m 0 0 0 0 0 401 7.576 111.542 2.546 5 U 667.79 0.00E+00 m 0 0 0 0 0 402 6.895 111.337 7.714 5 U 4365.77 0.00E+00 m 0 0 0 0 0 403 6.896 111.325 3.381 5 U 277.48 0.00E+00 m 0 0 0 0 0 404 6.893 111.320 2.779 5 U 250.47 0.00E+00 m 0 0 0 0 0 405 7.717 111.309 2.783 5 U 508.16 0.00E+00 m 0 0 0 0 0 406 7.717 111.303 5.350 5 U 119.21 0.00E+00 m 0 0 0 0 0 407 7.718 111.296 3.381 5 U 427.41 0.00E+00 m 0 0 0 0 0 408 8.027 108.693 2.840 5 U 199.00 0.00E+00 m 0 0 0 0 0 409 8.027 108.693 7.743 5 U 712.13 0.00E+00 m 0 0 0 0 0 410 8.027 108.690 3.801 5 U 1853.99 0.00E+00 m 0 0 0 0 0 411 8.028 108.689 4.276 5 U 206.66 0.00E+00 m 0 0 0 0 0 412 8.026 108.688 7.388 5 U 955.04 0.00E+00 m 0 0 0 0 0 413 8.026 108.680 4.513 5 U 306.13 0.00E+00 m 0 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 . . 10403 Hz . . . 4.82 . . 34459 1 2 . . N 15 N . folded 2595 Hz . . . 118.2 . . 34459 1 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 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 34459 _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 15 _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 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 -0.224 12.296 0.940 5 U 1269.85 0.00E+00 m 0 0 0 0 0 2 -0.225 12.325 1.074 5 U 1751.83 0.00E+00 m 0 0 0 0 0 3 -0.224 12.339 3.521 5 U 694.12 0.00E+00 m 0 0 0 0 0 4 -0.224 12.342 -0.025 5 U 3720.59 0.00E+00 m 0 0 0 0 0 5 -0.224 12.355 0.650 5 U 675.36 0.00E+00 m 0 0 0 0 0 6 0.784 12.817 8.489 5 U 429.42 0.00E+00 m 0 0 0 0 0 7 0.790 12.858 1.065 5 U 5076.86 0.00E+00 m 0 0 0 0 0 8 0.785 12.866 1.723 5 U 1811.88 0.00E+00 m 0 0 0 0 0 9 0.786 12.877 4.257 5 U 518.60 0.00E+00 m 0 0 0 0 0 10 0.796 12.905 1.402 5 U 4675.06 0.00E+00 m 0 0 0 0 0 11 0.923 13.136 2.064 5 U 2360.03 0.00E+00 m 0 0 0 0 0 12 0.922 13.139 3.928 5 U 768.42 0.00E+00 m 0 0 0 0 0 13 -1.244 13.935 6.178 5 U 482.76 0.00E+00 m 0 0 0 0 0 14 0.974 14.472 1.844 5 U 3516.08 0.00E+00 m 0 0 0 0 0 15 0.974 14.475 6.665 5 U 1471.60 0.00E+00 m 0 0 0 0 0 16 0.973 14.485 4.061 5 U 2681.57 0.00E+00 m 0 0 0 0 0 17 0.973 14.489 0.766 5 U 6193.67 0.00E+00 m 0 0 0 0 0 18 0.974 14.495 2.970 5 U 2480.60 0.00E+00 m 0 0 0 0 0 19 0.974 14.496 1.693 5 U 2081.35 0.00E+00 m 0 0 0 0 0 20 0.973 14.504 7.320 5 U 1304.60 0.00E+00 m 0 0 0 0 0 21 0.151 14.586 1.148 5 U 3722.96 0.00E+00 m 0 0 0 0 0 22 0.151 14.593 0.395 5 U 836.46 0.00E+00 m 0 0 0 0 0 23 0.151 14.605 2.694 5 U 2171.02 0.00E+00 m 0 0 0 0 0 24 0.151 14.607 -0.505 5 U 2076.65 0.00E+00 m 0 0 0 0 0 25 0.151 14.633 0.972 5 U 1364.21 0.00E+00 m 0 0 0 0 0 26 1.392 15.106 6.147 5 U 1615.77 0.00E+00 m 0 0 0 0 0 27 1.392 15.109 2.462 5 U 709.66 0.00E+00 m 0 0 0 0 0 28 1.391 15.110 1.025 5 U 2423.36 0.00E+00 m 0 0 0 0 0 29 1.392 15.121 2.216 5 U 1503.84 0.00E+00 m 0 0 0 0 0 30 1.392 15.123 4.910 5 U 666.44 0.00E+00 m 0 0 0 0 0 31 1.392 15.126 4.171 5 U 1123.93 0.00E+00 m 0 0 0 0 0 32 1.392 15.128 6.802 5 U 1217.12 0.00E+00 m 0 0 0 0 0 33 1.392 15.133 7.249 5 U 2218.72 0.00E+00 m 0 0 0 0 0 34 1.873 16.361 2.100 5 U 2617.43 0.00E+00 m 0 0 0 0 0 35 1.873 16.456 7.246 5 U 1047.38 0.00E+00 m 0 0 0 0 0 36 1.874 16.457 2.360 5 U 1477.01 0.00E+00 m 0 0 0 0 0 37 1.874 16.466 3.921 5 U 709.56 0.00E+00 m 0 0 0 0 0 38 1.873 16.467 -0.226 5 U 1931.12 0.00E+00 m 0 0 0 0 0 39 1.873 16.471 1.077 5 U 2495.66 0.00E+00 m 0 0 0 0 0 40 0.654 16.479 1.464 5 U 1543.56 0.00E+00 m 0 0 0 0 0 41 1.874 16.487 4.347 5 U 1600.88 0.00E+00 m 0 0 0 0 0 42 0.654 16.488 3.159 5 U 610.09 0.00E+00 m 0 0 0 0 0 43 0.654 16.489 4.329 5 U 700.03 0.00E+00 m 0 0 0 0 0 44 0.654 16.510 7.093 5 U 1562.64 0.00E+00 m 0 0 0 0 0 45 0.654 16.511 6.789 5 U 1482.11 0.00E+00 m 0 0 0 0 0 46 0.654 16.511 2.675 5 U 1247.68 0.00E+00 m 0 0 0 0 0 47 0.654 16.512 0.154 5 U 2704.54 0.00E+00 m 0 0 0 0 0 48 0.654 16.514 0.961 5 U 2632.22 0.00E+00 m 0 0 0 0 0 49 0.654 16.520 1.142 5 U 2352.88 0.00E+00 m 0 0 0 0 0 50 0.653 16.531 7.021 5 U 831.84 0.00E+00 m 0 0 0 0 0 51 0.803 17.402 1.064 5 U 3002.17 0.00E+00 m 0 0 0 0 0 52 0.862 17.407 1.396 5 U 643.20 0.00E+00 m 0 0 0 0 0 53 0.804 17.437 1.419 5 U 1780.11 0.00E+00 m 0 0 0 0 0 54 0.863 17.457 1.815 5 U 1280.88 0.00E+00 m 0 0 0 0 0 55 0.862 17.511 4.132 5 U 976.04 0.00E+00 m 0 0 0 0 0 56 0.519 17.599 0.842 5 U 1363.33 0.00E+00 m 0 0 0 0 0 57 0.998 17.821 8.073 5 U 826.31 0.00E+00 m 0 0 0 0 0 58 0.997 17.823 3.924 5 U 1997.60 0.00E+00 m 0 0 0 0 0 59 0.998 17.847 4.181 5 U 1841.57 0.00E+00 m 0 0 0 0 0 60 0.997 17.870 1.371 5 U 2015.44 0.00E+00 m 0 0 0 0 0 61 0.998 17.873 1.902 5 U 1198.45 0.00E+00 m 0 0 0 0 0 62 1.596 17.887 2.267 5 U 1417.05 0.00E+00 m 0 0 0 0 0 63 1.596 17.890 2.737 5 U 998.89 0.00E+00 m 0 0 0 0 0 64 1.596 17.892 7.320 5 U 1985.62 0.00E+00 m 0 0 0 0 0 65 1.595 17.899 7.028 5 U 1214.71 0.00E+00 m 0 0 0 0 0 66 0.521 17.943 3.175 5 U 1023.34 0.00E+00 m 0 0 0 0 0 67 0.521 17.947 7.095 5 U 1525.75 0.00E+00 m 0 0 0 0 0 68 0.521 17.971 7.345 5 U 957.34 0.00E+00 m 0 0 0 0 0 69 0.521 17.986 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0 0 320 2.597 41.697 1.420 5 U 2196.86 0.00E+00 m 0 0 0 0 0 321 2.960 41.809 6.861 5 U 823.42 0.00E+00 m 0 0 0 0 0 322 2.925 41.922 1.602 5 U 5004.23 0.00E+00 m 0 0 0 0 0 323 1.773 42.028 8.625 5 U 1745.67 0.00E+00 m 0 0 0 0 0 324 3.257 43.044 2.052 5 U 3819.20 0.00E+00 m 0 0 0 0 0 325 3.321 43.045 1.818 5 U 1537.48 0.00E+00 m 0 0 0 0 0 326 3.320 43.049 2.051 5 U 4151.53 0.00E+00 m 0 0 0 0 0 327 1.771 45.440 0.932 5 U 1599.45 0.00E+00 m 0 0 0 0 0 328 1.543 45.561 1.763 5 U 6028.60 0.00E+00 m 0 0 0 0 0 329 3.932 46.328 3.793 5 U 12647.51 0.00E+00 m 0 0 0 0 0 330 3.542 49.793 1.376 5 U 1390.47 0.00E+00 m 0 0 0 0 0 331 3.543 49.799 2.808 5 U 5524.21 0.00E+00 m 0 0 0 0 0 332 2.807 49.799 1.075 5 U 2186.66 0.00E+00 m 0 0 0 0 0 333 2.807 49.802 4.315 5 U 2740.27 0.00E+00 m 0 0 0 0 0 334 2.806 49.809 1.376 5 U 1148.38 0.00E+00 m 0 0 0 0 0 335 3.544 49.811 4.316 5 U 3564.30 0.00E+00 m 0 0 0 0 0 336 5.333 50.089 2.771 5 U 2329.40 0.00E+00 m 0 0 0 0 0 337 5.333 50.093 8.372 5 U 1785.93 0.00E+00 m 0 0 0 0 0 338 5.333 50.098 3.356 5 U 2372.36 0.00E+00 m 0 0 0 0 0 339 5.333 50.139 7.015 5 U 1441.95 0.00E+00 m 0 0 0 0 0 340 3.651 50.384 4.520 5 U 4060.02 0.00E+00 m 0 0 0 0 0 341 3.650 50.393 1.947 5 U 5545.86 0.00E+00 m 0 0 0 0 0 342 4.427 51.525 7.129 5 U 2079.87 0.00E+00 m 0 0 0 0 0 343 4.671 51.549 8.062 5 U 5107.47 0.00E+00 m 0 0 0 0 0 344 4.671 51.579 7.631 5 U 1369.21 0.00E+00 m 0 0 0 0 0 345 4.670 51.580 2.538 5 U 2630.94 0.00E+00 m 0 0 0 0 0 346 4.607 52.721 2.344 5 U 2340.87 0.00E+00 m 0 0 0 0 0 347 4.607 52.731 7.529 5 U 1506.24 0.00E+00 m 0 0 0 0 0 348 4.606 52.733 8.731 5 U 5035.09 0.00E+00 m 0 0 0 0 0 349 4.898 52.782 1.555 5 U 1450.81 0.00E+00 m 0 0 0 0 0 350 4.899 52.857 0.933 5 U 506.00 0.00E+00 m 0 0 0 0 0 351 4.902 52.864 9.246 5 U 3482.77 0.00E+00 m 0 0 0 0 0 352 4.901 52.868 1.767 5 U 2924.05 0.00E+00 m 0 0 0 0 0 353 4.522 53.634 3.587 5 U 6908.74 0.00E+00 m 0 0 0 0 0 354 4.314 53.702 0.939 5 U 4099.55 0.00E+00 m 0 0 0 0 0 355 4.314 53.704 7.220 5 U 1170.36 0.00E+00 m 0 0 0 0 0 356 4.193 53.786 1.516 5 U 10670.41 0.00E+00 m 0 0 0 0 0 357 4.194 53.798 7.717 5 U 2864.83 0.00E+00 m 0 0 0 0 0 358 4.353 54.548 7.526 5 U 953.66 0.00E+00 m 0 0 0 0 0 359 4.352 54.572 8.005 5 U 1440.72 0.00E+00 m 0 0 0 0 0 360 4.179 54.745 1.350 5 U 8463.11 0.00E+00 m 0 0 0 0 0 361 4.178 54.799 6.940 5 U 1157.00 0.00E+00 m 0 0 0 0 0 362 4.518 54.812 1.946 5 U 11729.59 0.00E+00 m 0 0 0 0 0 363 5.374 54.831 0.655 5 U 570.91 0.00E+00 m 0 0 0 0 0 364 5.375 54.835 8.115 5 U 3588.86 0.00E+00 m 0 0 0 0 0 365 5.374 54.843 6.943 5 U 733.20 0.00E+00 m 0 0 0 0 0 366 5.375 54.862 2.949 5 U 1875.53 0.00E+00 m 0 0 0 0 0 367 4.415 54.864 8.095 5 U 1249.11 0.00E+00 m 0 0 0 0 0 368 5.375 54.875 3.098 5 U 2169.15 0.00E+00 m 0 0 0 0 0 369 5.376 54.895 7.840 5 U 871.34 0.00E+00 m 0 0 0 0 0 370 4.176 54.911 8.014 5 U 1384.05 0.00E+00 m 0 0 0 0 0 371 4.518 54.949 8.280 5 U 2064.08 0.00E+00 m 0 0 0 0 0 372 4.518 54.954 1.775 5 U 4193.25 0.00E+00 m 0 0 0 0 0 373 2.970 55.112 -1.242 5 U 5169.82 0.00E+00 m 0 0 0 0 0 374 2.970 55.112 7.155 5 U 526.24 0.00E+00 m 0 0 0 0 0 375 4.701 55.259 2.615 5 U 5258.82 0.00E+00 m 0 0 0 0 0 376 4.193 55.934 1.616 5 U 15261.76 0.00E+00 m 0 0 0 0 0 377 4.230 56.563 8.894 5 U 3984.79 0.00E+00 m 0 0 0 0 0 378 4.180 57.210 2.527 5 U 9246.44 0.00E+00 m 0 0 0 0 0 379 2.819 57.241 0.387 5 U 4554.20 0.00E+00 m 0 0 0 0 0 380 4.389 57.396 3.011 5 U 2639.17 0.00E+00 m 0 0 0 0 0 381 4.531 57.455 3.049 5 U 9827.58 0.00E+00 m 0 0 0 0 0 382 4.036 57.647 1.115 5 U 1391.40 0.00E+00 m 0 0 0 0 0 383 4.038 57.752 7.135 5 U 2647.35 0.00E+00 m 0 0 0 0 0 384 4.366 57.853 2.100 5 U 8714.24 0.00E+00 m 0 0 0 0 0 385 4.535 57.873 8.014 5 U 1948.38 0.00E+00 m 0 0 0 0 0 386 4.705 57.967 3.929 5 U 4109.77 0.00E+00 m 0 0 0 0 0 387 4.704 57.984 8.584 5 U 1530.47 0.00E+00 m 0 0 0 0 0 388 4.167 58.002 0.840 5 U 5305.17 0.00E+00 m 0 0 0 0 0 389 4.164 58.025 0.754 5 U 2405.35 0.00E+00 m 0 0 0 0 0 390 4.161 58.124 7.811 5 U 2924.52 0.00E+00 m 0 0 0 0 0 391 4.167 58.133 1.777 5 U 12473.27 0.00E+00 m 0 0 0 0 0 392 3.161 58.191 1.182 5 U 1693.95 0.00E+00 m 0 0 0 0 0 393 3.161 58.195 1.765 5 U 2665.93 0.00E+00 m 0 0 0 0 0 394 4.653 58.196 6.222 5 U 4317.98 0.00E+00 m 0 0 0 0 0 395 3.161 58.214 -1.242 5 U 1271.69 0.00E+00 m 0 0 0 0 0 396 4.653 58.214 7.330 5 U 1627.54 0.00E+00 m 0 0 0 0 0 397 3.919 58.536 2.088 5 U 4478.23 0.00E+00 m 0 0 0 0 0 398 4.242 59.131 1.913 5 U 10054.97 0.00E+00 m 0 0 0 0 0 399 4.208 59.235 8.801 5 U 2921.24 0.00E+00 m 0 0 0 0 0 400 4.047 59.292 2.181 5 U 20194.01 0.00E+00 m 0 0 0 0 0 401 4.049 59.333 0.932 5 U 6512.29 0.00E+00 m 0 0 0 0 0 402 4.253 59.812 8.484 5 U 5623.27 0.00E+00 m 0 0 0 0 0 403 4.254 59.923 0.795 5 U 6709.90 0.00E+00 m 0 0 0 0 0 404 3.935 59.964 0.937 5 U 2461.46 0.00E+00 m 0 0 0 0 0 405 3.937 60.007 7.221 5 U 1237.17 0.00E+00 m 0 0 0 0 0 406 3.936 60.051 8.498 5 U 1295.95 0.00E+00 m 0 0 0 0 0 407 4.148 60.156 3.165 5 U 3710.36 0.00E+00 m 0 0 0 0 0 408 4.273 60.464 2.060 5 U 8310.04 0.00E+00 m 0 0 0 0 0 409 4.238 60.696 3.800 5 U 4835.74 0.00E+00 m 0 0 0 0 0 410 3.735 60.812 2.118 5 U 3678.20 0.00E+00 m 0 0 0 0 0 411 3.784 60.909 2.674 5 U 1325.33 0.00E+00 m 0 0 0 0 0 412 4.403 60.916 4.725 5 U 3654.23 0.00E+00 m 0 0 0 0 0 413 3.784 60.920 0.152 5 U 1999.29 0.00E+00 m 0 0 0 0 0 414 4.403 60.955 1.341 5 U 4437.87 0.00E+00 m 0 0 0 0 0 415 3.783 60.959 0.405 5 U 1044.41 0.00E+00 m 0 0 0 0 0 416 3.783 60.971 6.796 5 U 1626.81 0.00E+00 m 0 0 0 0 0 417 4.403 60.998 9.224 5 U 1178.04 0.00E+00 m 0 0 0 0 0 418 4.265 61.020 3.183 5 U 6723.61 0.00E+00 m 0 0 0 0 0 419 3.987 61.430 1.474 5 U 1268.08 0.00E+00 m 0 0 0 0 0 420 3.988 61.562 7.351 5 U 2388.42 0.00E+00 m 0 0 0 0 0 421 3.989 61.579 8.343 5 U 2720.89 0.00E+00 m 0 0 0 0 0 422 4.049 61.685 0.765 5 U 3426.43 0.00E+00 m 0 0 0 0 0 423 4.048 61.719 8.494 5 U 6590.13 0.00E+00 m 0 0 0 0 0 424 4.391 61.751 8.005 5 U 4542.65 0.00E+00 m 0 0 0 0 0 425 4.391 61.772 1.700 5 U 2844.83 0.00E+00 m 0 0 0 0 0 426 4.046 61.965 8.048 5 U 1093.12 0.00E+00 m 0 0 0 0 0 427 3.512 62.172 -0.021 5 U 1112.77 0.00E+00 m 0 0 0 0 0 428 3.512 62.175 0.522 5 U 2169.34 0.00E+00 m 0 0 0 0 0 429 3.512 62.176 7.352 5 U 3929.13 0.00E+00 m 0 0 0 0 0 430 3.988 62.261 2.645 5 U 843.66 0.00E+00 m 0 0 0 0 0 431 3.988 62.431 8.355 5 U 1998.13 0.00E+00 m 0 0 0 0 0 432 3.696 62.507 3.078 5 U 1837.55 0.00E+00 m 0 0 0 0 0 433 3.695 62.531 6.892 5 U 1115.78 0.00E+00 m 0 0 0 0 0 434 3.696 62.537 0.376 5 U 1259.09 0.00E+00 m 0 0 0 0 0 435 3.696 62.538 8.005 5 U 1622.54 0.00E+00 m 0 0 0 0 0 436 3.696 62.538 -0.506 5 U 2374.98 0.00E+00 m 0 0 0 0 0 437 3.761 64.171 2.972 5 U 4900.89 0.00E+00 m 0 0 0 0 0 438 3.921 64.651 7.817 5 U 1209.45 0.00E+00 m 0 0 0 0 0 439 4.725 71.051 1.338 5 U 4264.13 0.00E+00 m 0 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 . . 10403 Hz . . . 4.82 . . 34459 2 2 . . C 13 C-aliphatic . . 14085 Hz . . . 42.78 . . 34459 2 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 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 34459 _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 . _Spectral_peak_list.Chem_shift_reference_label . _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 #INAME 1 proton1 #INAME 2 hetero1 #INAME 3 proton2 1 7.998 137.413 0.750 5 U 3669.268 0.00E+00 m 0 0 0 0 0 2 7.998 137.453 0.990 5 U 746.170 0.00E+00 m 0 0 0 0 0 3 7.998 137.420 1.426 5 U 716.271 0.00E+00 m 0 0 0 0 0 4 7.998 137.446 1.584 5 U 814.159 0.00E+00 m 0 0 0 0 0 5 7.998 137.401 4.051 5 U 1074.789 0.00E+00 m 0 0 0 0 0 6 7.998 137.507 7.337 5 U 2269.762 0.00E+00 m 0 0 0 0 0 7 6.216 121.475 7.536 5 U 1065.613 0.00E+00 m 0 0 0 0 0 8 6.212 121.469 7.423 5 U 778.936 0.00E+00 m 0 0 0 0 0 9 6.214 121.444 4.414 5 U 387.194 0.00E+00 m 0 0 0 0 0 10 6.212 121.504 4.053 5 U 1417.918 0.00E+00 m 0 0 0 0 0 11 6.212 121.512 3.025 5 U 1711.682 0.00E+00 m 0 0 0 0 0 12 6.214 121.497 1.580 5 U 2295.924 0.00E+00 m 0 0 0 0 0 13 6.213 121.459 0.751 5 U 1762.983 0.00E+00 m 0 0 0 0 0 14 6.940 120.590 3.378 5 U 1227.663 0.00E+00 m 0 0 0 0 0 15 6.940 120.613 3.117 5 U 2608.887 0.00E+00 m 0 0 0 0 0 16 6.940 120.599 2.955 5 U 2328.541 0.00E+00 m 0 0 0 0 0 17 6.939 120.576 2.795 5 U 2081.603 0.00E+00 m 0 0 0 0 0 18 6.943 120.605 2.627 5 U 909.699 0.00E+00 m 0 0 0 0 0 19 6.939 120.597 2.240 5 U 1628.904 0.00E+00 m 0 0 0 0 0 20 6.940 120.601 8.744 5 U 533.676 0.00E+00 m 0 0 0 0 0 21 6.939 120.541 8.236 5 U 939.602 0.00E+00 m 0 0 0 0 0 22 6.940 120.631 4.689 5 U 682.903 0.00E+00 m 0 0 0 0 0 23 7.155 129.212 10.301 5 U 12011.421 0.00E+00 m 0 0 0 0 0 24 7.154 129.223 8.932 5 U 2218.378 0.00E+00 m 0 0 0 0 0 25 7.155 129.244 8.425 5 U 1784.804 0.00E+00 m 0 0 0 0 0 26 7.155 129.225 8.027 5 U 3025.982 0.00E+00 m 0 0 0 0 0 27 7.155 129.226 6.911 5 U 9302.839 0.00E+00 m 0 0 0 0 0 28 7.151 129.216 3.708 5 U 1704.804 0.00E+00 m 0 0 0 0 0 29 7.155 129.216 3.452 5 U 14104.855 0.00E+00 m 0 0 0 0 0 30 7.155 129.226 2.134 5 U 1647.653 0.00E+00 m 0 0 0 0 0 31 7.153 129.268 0.865 5 U 1011.477 0.00E+00 m 0 0 0 0 0 32 7.155 129.225 0.758 5 U 6870.342 0.00E+00 m 0 0 0 0 0 33 7.154 129.253 -0.496 5 U 1794.028 0.00E+00 m 0 0 0 0 0 34 7.154 129.282 -1.231 5 U 495.248 0.00E+00 m 0 0 0 0 0 35 7.751 123.727 9.318 5 U 173.816 0.00E+00 m 0 0 0 0 0 36 7.751 123.756 7.095 5 U 10215.662 0.00E+00 m 0 0 0 0 0 37 7.752 123.789 6.930 5 U 642.063 0.00E+00 m 0 0 0 0 0 38 7.753 123.751 6.814 5 U 1583.923 0.00E+00 m 0 0 0 0 0 39 7.751 123.766 6.682 5 U 8663.110 0.00E+00 m 0 0 0 0 0 40 7.750 123.761 6.147 5 U 3193.638 0.00E+00 m 0 0 0 0 0 41 7.752 123.759 3.460 5 U 4189.355 0.00E+00 m 0 0 0 0 0 42 7.757 123.815 1.024 5 U 779.170 0.00E+00 m 0 0 0 0 0 43 7.753 123.725 -0.500 5 U 1153.795 0.00E+00 m 0 0 0 0 0 44 7.752 123.748 -1.240 5 U 1328.358 0.00E+00 m 0 0 0 0 0 45 6.682 119.489 7.433 5 U 4570.349 0.00E+00 m 0 0 0 0 0 46 6.682 119.440 7.315 5 U 4236.001 0.00E+00 m 0 0 0 0 0 47 6.674 119.536 4.169 5 U 1979.696 0.00E+00 m 0 0 0 0 0 48 6.683 119.467 0.980 5 U 2493.738 0.00E+00 m 0 0 0 0 0 49 6.678 119.475 -1.244 5 U 764.622 0.00E+00 m 0 0 0 0 0 50 6.922 114.100 10.305 5 U 4999.951 0.00E+00 m 0 0 0 0 0 51 6.923 114.100 7.313 5 U 10439.304 0.00E+00 m 0 0 0 0 0 52 6.921 114.100 6.651 5 U 16904.815 0.00E+00 m 0 0 0 0 0 53 6.921 114.100 6.243 5 U 8518.355 0.00E+00 m 0 0 0 0 0 54 6.921 114.100 0.382 5 U 6082.170 0.00E+00 m 0 0 0 0 0 55 6.537 132.996 8.701 5 U 2277.276 0.00E+00 m 0 0 0 0 0 56 6.534 132.971 7.657 5 U 4360.566 0.00E+00 m 0 0 0 0 0 57 6.533 132.986 6.361 5 U 2317.066 0.00E+00 m 0 0 0 0 0 58 6.536 132.991 6.206 5 U 1723.463 0.00E+00 m 0 0 0 0 0 59 6.536 133.002 2.910 5 U 11487.775 0.00E+00 m 0 0 0 0 0 60 6.532 133.055 1.921 5 U 1182.673 0.00E+00 m 0 0 0 0 0 61 6.971 118.695 6.361 5 U 1437.468 0.00E+00 m 0 0 0 0 0 62 6.971 118.695 6.206 5 U 1829.900 0.00E+00 m 0 0 0 0 0 63 6.970 118.715 6.545 5 U 24131.006 0.00E+00 m 0 0 0 0 0 64 6.971 118.694 1.363 5 U 3505.517 0.00E+00 m 0 0 0 0 0 65 7.400 134.021 7.007 5 U 35179.621 0.00E+00 m 0 0 0 0 0 66 7.400 134.045 6.538 5 U 1583.243 0.00E+00 m 0 0 0 0 0 67 7.400 134.010 4.680 5 U 1942.801 0.00E+00 m 0 0 0 0 0 68 7.400 134.024 4.221 5 U 7311.526 0.00E+00 m 0 0 0 0 0 69 7.400 134.027 3.300 5 U 13527.115 0.00E+00 m 0 0 0 0 0 70 7.401 134.021 3.170 5 U 12203.844 0.00E+00 m 0 0 0 0 0 71 7.401 134.028 2.264 5 U 2383.380 0.00E+00 m 0 0 0 0 0 72 7.005 118.529 4.221 5 U 16817.396 0.00E+00 m 0 0 0 0 0 73 7.009 118.512 3.170 5 U 912.761 0.00E+00 m 0 0 0 0 0 74 7.007 118.556 2.985 5 U 4266.456 0.00E+00 m 0 0 0 0 0 75 7.005 118.519 2.264 5 U 5245.002 0.00E+00 m 0 0 0 0 0 76 7.004 133.709 8.426 5 U 2943.625 0.00E+00 m 0 0 0 0 0 77 7.005 133.707 8.330 5 U 3082.802 0.00E+00 m 0 0 0 0 0 78 7.003 133.723 7.420 5 U 2950.234 0.00E+00 m 0 0 0 0 0 79 7.006 133.698 6.143 5 U 1286.507 0.00E+00 m 0 0 0 0 0 80 7.004 133.692 3.508 5 U 2438.283 0.00E+00 m 0 0 0 0 0 81 7.005 133.690 3.385 5 U 10811.720 0.00E+00 m 0 0 0 0 0 82 7.006 133.685 2.923 5 U 1824.584 0.00E+00 m 0 0 0 0 0 83 7.006 133.669 1.461 5 U 1459.562 0.00E+00 m 0 0 0 0 0 84 7.002 133.712 1.133 5 U 939.090 0.00E+00 m 0 0 0 0 0 85 7.006 133.652 -0.010 5 U 1258.088 0.00E+00 m 0 0 0 0 0 86 7.005 133.709 -0.230 5 U 2310.593 0.00E+00 m 0 0 0 0 0 87 6.669 117.782 7.430 5 U 4973.923 0.00E+00 m 0 0 0 0 0 88 6.667 117.808 7.002 5 U 30341.740 0.00E+00 m 0 0 0 0 0 89 6.664 117.877 6.145 5 U 1954.597 0.00E+00 m 0 0 0 0 0 90 6.666 117.792 3.548 5 U 1757.424 0.00E+00 m 0 0 0 0 0 91 6.666 117.802 2.904 5 U 3746.451 0.00E+00 m 0 0 0 0 0 92 6.672 117.733 1.081 5 U 2439.961 0.00E+00 m 0 0 0 0 0 93 6.667 117.819 0.942 5 U 8141.026 0.00E+00 m 0 0 0 0 0 94 6.664 117.850 0.530 5 U 1226.364 0.00E+00 m 0 0 0 0 0 95 6.668 117.783 -0.221 5 U 1826.346 0.00E+00 m 0 0 0 0 0 96 7.252 133.497 8.916 5 U 410.569 0.00E+00 m 0 0 0 0 0 97 7.251 133.458 4.280 5 U 4977.329 0.00E+00 m 0 0 0 0 0 98 7.250 133.459 3.177 5 U 17405.989 0.00E+00 m 0 0 0 0 0 99 7.250 133.435 2.462 5 U 1647.357 0.00E+00 m 0 0 0 0 0 100 7.250 133.451 1.745 5 U 5031.624 0.00E+00 m 0 0 0 0 0 101 7.249 133.475 1.260 5 U 782.325 0.00E+00 m 0 0 0 0 0 102 7.251 133.397 0.900 5 U 1318.271 0.00E+00 m 0 0 0 0 0 103 6.922 118.572 7.250 5 U 41705.615 0.00E+00 m 0 0 0 0 0 104 6.924 118.583 2.463 5 U 2897.997 0.00E+00 m 0 0 0 0 0 105 6.924 118.595 2.162 5 U 3299.848 0.00E+00 m 0 0 0 0 0 106 6.923 118.581 1.749 5 U 5628.997 0.00E+00 m 0 0 0 0 0 107 6.925 118.593 1.269 5 U 1107.482 0.00E+00 m 0 0 0 0 0 108 6.921 118.603 0.902 5 U 2070.932 0.00E+00 m 0 0 0 0 0 109 6.234 129.795 7.597 5 U 1384.164429 0.00E+00 m 0 0 0 0 0 110 6.232 129.788 7.318 5 U 5439.278636 0.00E+00 m 0 0 0 0 0 111 6.233 129.824 6.633 5 U 726.0563121 0.00E+00 m 0 0 0 0 0 112 6.234 129.766 4.232 5 U 1111.275258 0.00E+00 m 0 0 0 0 0 113 6.231 129.772 3.111 5 U 10881.35699 0.00E+00 m 0 0 0 0 0 114 6.232 129.772 2.982 5 U 8247.430779 0.00E+00 m 0 0 0 0 0 115 6.229 129.749 1.815 5 U 1653.122846 0.00E+00 m 0 0 0 0 0 116 6.232 129.776 1.611 5 U 1924.240651 0.00E+00 m 0 0 0 0 0 117 6.231 129.753 -1.235 5 U 4931.252513 0.00E+00 m 0 0 0 0 0 118 6.346 130.745 7.598 5 U 2343.879284 0.00E+00 m 0 0 0 0 0 119 6.348 130.763 7.317 5 U 2957.527854 0.00E+00 m 0 0 0 0 0 120 6.347 130.720 6.922 5 U 2619.061279 0.00E+00 m 0 0 0 0 0 121 6.347 130.758 6.221 5 U 75902.89418 0.00E+00 m 0 0 0 0 0 122 6.348 130.775 4.236 5 U 3575.979892 0.00E+00 m 0 0 0 0 0 123 6.348 130.775 3.748 5 U 2791.285844 0.00E+00 m 0 0 0 0 0 124 6.346 130.776 3.102 5 U 2215.825861 0.00E+00 m 0 0 0 0 0 125 6.348 130.760 2.978 5 U 3709.253762 0.00E+00 m 0 0 0 0 0 126 6.349 130.775 1.808 5 U 2962.935014 0.00E+00 m 0 0 0 0 0 127 6.347 130.765 1.607 5 U 4173.254672 0.00E+00 m 0 0 0 0 0 128 6.346 130.751 -1.243 5 U 3813.966 0.00E+00 m 0 0 0 0 0 129 6.805 131.490 8.400 5 U 2529.378734 0.00E+00 m 0 0 0 0 0 130 6.804 131.366 8.149 5 U 535.0266849 0.00E+00 m 0 0 0 0 0 131 6.806 131.517 7.385 5 U 2696.01584 0.00E+00 m 0 0 0 0 0 132 6.804 131.500 6.148 5 U 2303.451718 0.00E+00 m 0 0 0 0 0 133 6.809 131.409 1.121 5 U 6302.331543 0.00E+00 m 0 0 0 0 0 134 6.808 131.432 0.950 5 U 1718.166576 0.00E+00 m 0 0 0 0 0 135 6.808 131.421 0.534 5 U 4208.622113 0.00E+00 m 0 0 0 0 0 136 6.809 131.412 0.162 5 U 4470.19761 0.00E+00 m 0 0 0 0 0 137 6.807 131.449 -0.009 5 U 713.9009812 0.00E+00 m 0 0 0 0 0 138 6.805 131.491 -0.211 5 U 2809.327788 0.00E+00 m 0 0 0 0 0 139 6.809 131.402 -0.500 5 U 6509.644991 0.00E+00 m 0 0 0 0 0 140 7.093 131.687 7.388 5 U 4451.531428 0.00E+00 m 0 0 0 0 0 141 7.093 131.685 7.254 5 U 11371.13148 0.00E+00 m 0 0 0 0 0 142 7.093 131.691 6.814 5 U 27949.91122 0.00E+00 m 0 0 0 0 0 143 7.094 131.706 6.660 5 U 2822.633501 0.00E+00 m 0 0 0 0 0 144 7.093 131.698 6.145 5 U 15041.06445 0.00E+00 m 0 0 0 0 0 145 7.092 131.697 1.080 5 U 6463.832786 0.00E+00 m 0 0 0 0 0 146 7.091 131.666 -0.210 5 U 1895.099709 0.00E+00 m 0 0 0 0 0 147 7.091 131.658 -0.501 5 U 2412.309 0.00E+00 m 0 0 0 0 0 148 6.901 132.119 8.424 5 U 1046.83066 0.00E+00 m 0 0 0 0 0 149 6.903 132.128 8.109 5 U 4142.890481 0.00E+00 m 0 0 0 0 0 150 6.904 132.112 7.163 5 U 33302.03929 0.00E+00 m 0 0 0 0 0 151 6.903 132.106 3.772 5 U 4572.143196 0.00E+00 m 0 0 0 0 0 152 6.904 132.117 3.082 5 U 10764.71953 0.00E+00 m 0 0 0 0 0 153 6.904 132.126 2.131 5 U 876.8368889 0.00E+00 m 0 0 0 0 0 154 6.905 132.121 1.953 5 U 1416.592587 0.00E+00 m 0 0 0 0 0 155 6.903 132.125 1.422 5 U 937.1066823 0.00E+00 m 0 0 0 0 0 156 6.902 132.125 1.008 5 U 2081.693941 0.00E+00 m 0 0 0 0 0 157 6.905 132.107 0.670 5 U 1242.708812 0.00E+00 m 0 0 0 0 0 158 6.904 132.131 0.416 5 U 546.2379007 0.00E+00 m 0 0 0 0 0 159 6.904 132.105 0.165 5 U 1051.537817 0.00E+00 m 0 0 0 0 0 160 6.904 132.109 -0.500 5 U 8383.452292 0.00E+00 m 0 0 0 0 0 161 7.167 130.752 5.386 5 U 2586.668535 0.00E+00 m 0 0 0 0 0 162 7.155 129.216 3.422 5 U 38097.17685 0.00E+00 m 0 0 0 0 0 163 7.154 129.221 3.083 5 U 37511.69656 0.00E+00 m 0 0 0 0 0 164 7.168 130.802 0.975 5 U 2419.556496 0.00E+00 m 0 0 0 0 0 165 7.169 130.764 0.670 5 U 8955.684593 0.00E+00 m 0 0 0 0 0 166 7.168 130.755 0.379 5 U 2185.312999 0.00E+00 m 0 0 0 0 0 167 7.167 130.730 -0.500 5 U 1111.583502 0.00E+00 m 0 0 0 0 0 168 7.487 131.870 8.100 5 U 1748.991 0.00E+00 m 0 0 0 0 0 169 7.489 131.880 7.387 5 U 80964.085 0.00E+00 m 0 0 0 0 0 170 7.489 131.872 4.532 5 U 1535.196 0.00E+00 m 0 0 0 0 0 171 7.488 131.900 2.985 5 U 2060.588 0.00E+00 m 0 0 0 0 0 172 7.489 131.884 2.710 5 U 9101.594 0.00E+00 m 0 0 0 0 0 173 7.489 131.871 2.257 5 U 6227.096 0.00E+00 m 0 0 0 0 0 174 7.484 131.869 1.713 5 U 4199.542 0.00E+00 m 0 0 0 0 0 175 7.490 131.840 1.427 5 U 912.422 0.00E+00 m 0 0 0 0 0 176 7.489 131.890 0.827 5 U 2609.205 0.00E+00 m 0 0 0 0 0 177 7.489 131.867 0.427 5 U 6606.525 0.00E+00 m 0 0 0 0 0 178 7.488 131.877 -0.500 5 U 873.265 0.00E+00 m 0 0 0 0 0 179 7.386 131.442 4.056 5 U 3504.123 0.00E+00 m 0 0 0 0 0 180 7.384 131.396 2.257 5 U 7904.723 0.00E+00 m 0 0 0 0 0 181 7.384 131.431 0.427 5 U 3102.396 0.00E+00 m 0 0 0 0 0 182 7.591 132.751 7.324 5 U 20938.922 0.00E+00 m 0 0 0 0 0 183 7.591 132.761 6.934 5 U 2553.990 0.00E+00 m 0 0 0 0 0 184 7.591 132.756 6.659 5 U 2490.436 0.00E+00 m 0 0 0 0 0 185 7.591 132.747 4.165 5 U 3210.944 0.00E+00 m 0 0 0 0 0 186 7.591 132.759 2.826 5 U 2815.143 0.00E+00 m 0 0 0 0 0 187 7.591 132.771 0.381 5 U 1559.052 0.00E+00 m 0 0 0 0 0 188 7.592 132.725 0.001 5 U 305.532 0.00E+00 m 0 0 0 0 0 189 7.436 132.271 9.315 5 U 3355.879 0.00E+00 m 0 0 0 0 0 190 7.437 132.266 7.739 5 U 6296.158 0.00E+00 m 0 0 0 0 0 191 7.436 132.266 6.666 5 U 9536.867 0.00E+00 m 0 0 0 0 0 192 7.437 132.246 6.160 5 U 3334.544 0.00E+00 m 0 0 0 0 0 193 7.437 132.275 3.410 5 U 6919.768 0.00E+00 m 0 0 0 0 0 194 7.436 132.263 3.018 5 U 2403.748 0.00E+00 m 0 0 0 0 0 195 7.437 132.267 2.870 5 U 8660.517 0.00E+00 m 0 0 0 0 0 196 7.436 132.260 0.940 5 U 8085.361 0.00E+00 m 0 0 0 0 0 197 7.437 132.235 0.770 5 U 4823.323 0.00E+00 m 0 0 0 0 0 198 7.436 132.284 -1.240 5 U 3257.150 0.00E+00 m 0 0 0 0 0 199 7.395 130.886 7.963 5 U 2654.445514 0.00E+00 m 0 0 0 0 0 200 7.397 130.889 3.263 5 U 10240.53524 0.00E+00 m 0 0 0 0 0 201 7.397 130.901 1.641 5 U 4733.314783 0.00E+00 m 0 0 0 0 0 202 7.395 130.924 1.060 5 U 1990.781896 0.00E+00 m 0 0 0 0 0 203 7.396 130.905 0.930 5 U 1194.194659 0.00E+00 m 0 0 0 0 0 204 7.321 131.397 6.666 5 U 4763.129217 0.00E+00 m 0 0 0 0 0 205 7.320 131.331 6.160 5 U 3107.816661 0.00E+00 m 0 0 0 0 0 206 7.320 131.327 1.950 5 U 29161.15945 0.00E+00 m 0 0 0 0 0 207 7.328 131.308 1.635 5 U 6391.591575 0.00E+00 m 0 0 0 0 0 208 7.324 131.289 1.444 5 U 6163.456033 0.00E+00 m 0 0 0 0 0 209 7.329 131.140 1.071 5 U 11700.40838 0.00E+00 m 0 0 0 0 0 210 7.325 131.406 0.940 5 U 18802.5324 0.00E+00 m 0 0 0 0 0 211 7.323 131.467 0.770 5 U 11253.37913 0.00E+00 m 0 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 . . 10403 Hz . . . 4.82 . . 34459 3 2 . . C 13 C-aromatic . . 6037 Hz . . . 128.88 . . 34459 3 3 . . H 1 H . . 10403 Hz . . . 4.82 . . 34459 3 stop_ save_