######################### # 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 31111 _Spectral_peak_list.ID 1 _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 4 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 # Number of peaks 260 #FORMAT cyana3D #INAME 1 H #INAME 2 h #CYANAFORMAT Hh 1 3.304 7.126 1 U 2e+06 0 e 0 0 0 0 2 2.800 7.126 1 U 1.78e+06 0 e 0 0 0 0 3 2.431 7.126 1 U 8.96e+05 0 e 0 0 0 0 4 2.032 7.130 1 U 1.71e+05 0 e 0 0 0 0 5 1.883 7.128 1 U 3.08e+05 0 e 0 0 0 0 6 4.328 7.126 1 U 1.83e+06 0 e 0 0 0 0 7 7.375 7.126 1 U 1.08e+07 0 e 0 0 0 0 8 7.126 7.381 1 U 7.55e+06 0 e 0 0 0 0 9 1.883 7.391 1 U 1.61e+05 0 e 0 0 0 0 10 2.621 7.144 1 U 1.69e+06 0 e 0 0 0 0 11 3.160 7.145 1 U 1.7e+06 0 e 0 0 0 0 12 4.150 7.144 1 U 2.49e+05 0 e 0 0 0 0 13 5.135 7.143 1 U 2.75e+05 0 e 0 0 0 0 14 7.321 7.146 1 U 2.64e+07 0 e 0 0 0 0 15 7.143 7.331 1 U 2.39e+07 0 e 0 0 0 0 16 2.056 7.330 1 U 2.17e+05 0 e 0 0 0 0 17 5.257 5.166 1 U 3.92e+05 0 e 0 0 0 0 18 5.179 5.264 1 U 5.31e+05 0 e 0 0 0 0 19 2.757 5.264 1 U 9.67e+05 0 e 0 0 0 0 20 2.957 5.264 1 U -5.28e+05 0 e 0 0 0 0 21 3.845 5.071 1 U 2.64e+06 0 e 0 0 0 0 22 3.952 5.071 1 U 2.79e+06 0 e 0 0 0 0 23 1.888 5.070 1 U 9e+04 0 e 0 0 0 0 24 1.516 5.071 1 U 2.03e+05 0 e 0 0 0 0 25 2.029 5.172 1 U 4.02e+05 0 e 0 0 0 0 26 2.339 5.169 1 U 3.87e+05 0 e 0 0 0 0 27 2.431 5.169 1 U 1.46e+06 0 e 0 0 0 0 28 2.621 5.138 1 U 4.7e+05 0 e 0 0 0 0 29 3.173 5.136 1 U -2.7e+05 0 e 0 0 0 0 30 3.666 4.791 1 U 4.7e+06 0 e 0 0 0 0 31 3.793 4.791 1 U 3.57e+06 0 e 0 0 0 0 32 4.416 4.602 1 U 5.35e+06 0 e 0 0 0 0 33 4.151 4.608 1 U 1.44e+06 0 e 0 0 0 0 34 4.098 4.737 1 U 3.39e+06 0 e 0 0 0 0 35 3.894 4.735 1 U 1.19e+06 0 e 0 0 0 0 36 3.256 4.896 1 U -2.59e+05 0 e 0 0 0 0 37 2.808 4.896 1 U 8.37e+04 0 e 0 0 0 0 38 2.453 4.894 1 U 6.94e+04 0 e 0 0 0 0 39 2.417 4.990 1 U 8.96e+05 0 e 0 0 0 0 40 2.634 4.989 1 U -6.87e+05 0 e 0 0 0 0 41 3.180 4.763 1 U 3.27e+06 0 e 0 0 0 0 42 2.931 4.764 1 U 1.97e+06 0 e 0 0 0 0 43 2.421 4.602 1 U 1.55e+06 0 e 0 0 0 0 44 2.510 4.687 1 U 1.58e+06 0 e 0 0 0 0 45 2.788 4.684 1 U -2.08e+05 0 e 0 0 0 0 46 2.776 4.740 1 U 2.04e+05 0 e 0 0 0 0 47 2.514 4.740 1 U 6.31e+04 0 e 0 0 0 0 48 2.624 4.792 1 U 4.94e+05 0 e 0 0 0 0 49 2.416 4.792 1 U 7.25e+05 0 e 0 0 0 0 50 3.170 4.363 1 U -4.22e+06 0 e 0 0 0 0 51 3.210 4.265 1 U 6.7e+05 0 e 0 0 0 0 52 3.322 4.346 1 U 8.83e+05 0 e 0 0 0 0 53 2.705 4.373 1 U 1.19e+05 0 e 0 0 0 0 54 2.202 4.791 1 U 2.23e+06 0 e 0 0 0 0 55 1.705 4.884 1 U 2.36e+05 0 e 0 0 0 0 56 1.504 4.879 1 U -1.04e+05 0 e 0 0 0 0 57 0.945 4.791 1 U 3.06e+06 0 e 0 0 0 0 58 0.861 4.791 1 U 5.73e+05 0 e 0 0 0 0 59 0.922 4.740 1 U 3.04e+06 0 e 0 0 0 0 60 1.036 4.740 1 U 1.25e+05 0 e 0 0 0 0 61 1.766 4.722 1 U 3.13e+06 0 e 0 0 0 0 62 2.296 4.740 1 U 2.49e+06 0 e 0 0 0 0 63 2.081 4.720 1 U -1.01e+06 0 e 0 0 0 0 64 2.199 4.602 1 U 1.32e+06 0 e 0 0 0 0 65 1.815 4.602 1 U 1.15e+06 0 e 0 0 0 0 66 1.744 4.594 1 U 8.36e+05 0 e 0 0 0 0 67 1.193 4.612 1 U 1.33e+06 0 e 0 0 0 0 68 0.778 4.417 1 U 1.56e+06 0 e 0 0 0 0 69 0.900 4.428 1 U 1.01e+06 0 e 0 0 0 0 70 1.039 4.405 1 U 4.55e+05 0 e 0 0 0 0 71 1.291 4.428 1 U 4.52e+05 0 e 0 0 0 0 72 1.388 4.440 1 U 5.51e+05 0 e 0 0 0 0 73 1.528 4.402 1 U 3.13e+05 0 e 0 0 0 0 74 1.739 4.448 1 U 4.15e+06 0 e 0 0 0 0 75 1.772 4.370 1 U 6.88e+05 0 e 0 0 0 0 76 1.822 4.424 1 U 9.13e+05 0 e 0 0 0 0 77 1.932 4.423 1 U 4.37e+05 0 e 0 0 0 0 78 2.006 4.439 1 U 4.1e+06 0 e 0 0 0 0 79 2.335 4.439 1 U 5.27e+06 0 e 0 0 0 0 80 2.108 4.436 1 U -5.92e+04 0 e 0 0 0 0 81 2.164 4.439 1 U -3.04e+06 0 e 0 0 0 0 82 2.710 4.084 1 U 1.92e+06 0 e 0 0 0 0 83 2.517 4.087 1 U 1.92e+05 0 e 0 0 0 0 84 1.900 4.101 1 U -2.15e+05 0 e 0 0 0 0 85 1.996 4.104 1 U 5.67e+05 0 e 0 0 0 0 86 1.852 4.071 1 U 2e+06 0 e 0 0 0 0 87 2.047 3.964 1 U 1.27e+06 0 e 0 0 0 0 88 2.047 3.845 1 U 1.45e+06 0 e 0 0 0 0 89 2.203 3.802 1 U 1.27e+06 0 e 0 0 0 0 90 2.204 3.680 1 U 2.71e+05 0 e 0 0 0 0 91 2.345 3.679 1 U 3.53e+05 0 e 0 0 0 0 92 2.337 3.802 1 U 8.97e+05 0 e 0 0 0 0 93 2.427 3.800 1 U 8.4e+05 0 e 0 0 0 0 94 2.432 3.677 1 U 1.25e+06 0 e 0 0 0 0 95 1.625 4.264 1 U 6.88e+05 0 e 0 0 0 0 96 1.705 4.263 1 U 1.31e+06 0 e 0 0 0 0 97 1.814 4.260 1 U 2.16e+05 0 e 0 0 0 0 98 1.037 4.264 1 U 2.49e+05 0 e 0 0 0 0 99 1.297 4.369 1 U 2.18e+05 0 e 0 0 0 0 100 1.353 4.370 1 U 2.79e+05 0 e 0 0 0 0 101 1.588 4.072 1 U 1.77e+05 0 e 0 0 0 0 102 1.461 4.073 1 U 2.53e+05 0 e 0 0 0 0 103 1.589 4.105 1 U 1.81e+05 0 e 0 0 0 0 104 1.587 3.514 1 U 1.66e+05 0 e 0 0 0 0 105 2.055 3.516 1 U 5.56e+05 0 e 0 0 0 0 106 2.055 3.584 1 U 5.49e+05 0 e 0 0 0 0 107 3.899 4.111 1 U 1.16e+07 0 e 0 0 0 0 108 3.843 3.962 1 U 2.86e+06 0 e 0 0 0 0 109 3.674 3.798 1 U 7.24e+06 0 e 0 0 0 0 110 2.808 3.308 1 U 2.42e+06 0 e 0 0 0 0 111 2.450 3.270 1 U 3.59e+06 0 e 0 0 0 0 112 2.450 3.246 1 U 4.48e+06 0 e 0 0 0 0 113 2.032 3.269 1 U 6.58e+05 0 e 0 0 0 0 114 2.031 3.246 1 U 8.82e+05 0 e 0 0 0 0 115 1.739 3.245 1 U 5.2e+06 0 e 0 0 0 0 116 1.807 3.241 1 U 1.43e+06 0 e 0 0 0 0 117 1.621 3.215 1 U 1.67e+06 0 e 0 0 0 0 118 0.858 2.864 1 U 8.36e+05 0 e 0 0 0 0 119 1.288 2.866 1 U 3.12e+05 0 e 0 0 0 0 120 1.360 2.865 1 U 2.93e+05 0 e 0 0 0 0 121 1.592 2.867 1 U 6.66e+05 0 e 0 0 0 0 122 1.451 2.934 1 U 5.49e+05 0 e 0 0 0 0 123 1.039 2.939 1 U 1.23e+05 0 e 0 0 0 0 124 1.470 3.005 1 U 7.25e+05 0 e 0 0 0 0 125 1.529 2.975 1 U 3.33e+05 0 e 0 0 0 0 126 1.679 3.006 1 U 6.36e+06 0 e 0 0 0 0 127 1.718 3.045 1 U 3.76e+06 0 e 0 0 0 0 128 1.822 3.049 1 U 1.97e+06 0 e 0 0 0 0 129 2.033 2.439 1 U 4.92e+06 0 e 0 0 0 0 130 2.204 2.434 1 U 4.24e+06 0 e 0 0 0 0 131 0.896 2.301 1 U 4.31e+06 0 e 0 0 0 0 132 0.929 2.303 1 U 3.76e+06 0 e 0 0 0 0 133 0.866 2.209 1 U 2.54e+06 0 e 0 0 0 0 134 0.955 2.208 1 U 2.4e+06 0 e 0 0 0 0 135 1.679 2.115 1 U 2.91e+06 0 e 0 0 0 0 136 1.590 2.059 1 U 2.42e+06 0 e 0 0 0 0 137 1.766 2.056 1 U 3.78e+06 0 e 0 0 0 0 138 0.775 1.926 1 U 3.57e+05 0 e 0 0 0 0 139 0.779 1.777 1 U 2.54e+05 0 e 0 0 0 0 140 0.780 1.506 1 U 3.39e+05 0 e 0 0 0 0 141 0.771 1.292 1 U 8.05e+06 0 e 0 0 0 0 142 0.900 1.292 1 U 1.81e+06 0 e 0 0 0 0 143 1.002 1.298 1 U 2.37e+05 0 e 0 0 0 0 144 1.128 1.296 1 U 6.97e+05 0 e 0 0 0 0 145 1.031 1.463 1 U 4.47e+05 0 e 0 0 0 0 146 1.035 1.544 1 U 3.08e+06 0 e 0 0 0 0 147 1.029 1.661 1 U 1.54e+05 0 e 0 0 0 0 148 0.922 1.747 1 U 2.89e+05 0 e 0 0 0 0 149 1.289 1.772 1 U 1e+06 0 e 0 0 0 0 150 1.358 1.780 1 U 1.09e+06 0 e 0 0 0 0 151 1.288 1.925 1 U 1.34e+06 0 e 0 0 0 0 152 1.532 1.971 1 U 4.14e+06 0 e 0 0 0 0 153 1.682 1.899 1 U 3.67e+06 0 e 0 0 0 0 154 1.595 1.906 1 U 8.12e+05 0 e 0 0 0 0 155 1.511 1.895 1 U 7.62e+05 0 e 0 0 0 0 156 2.009 2.171 1 U 7.28e+06 0 e 0 0 0 0 157 1.903 2.001 1 U 1.83e+07 0 e 0 0 0 0 158 1.499 1.783 1 U 2.62e+06 0 e 0 0 0 0 159 1.457 1.842 1 U 4.45e+06 0 e 0 0 0 0 160 1.426 1.738 1 U 1.7e+06 0 e 0 0 0 0 161 0.903 1.926 1 U 2.65e+06 0 e 0 0 0 0 162 1.533 2.763 1 U 9.41e+04 0 e 0 0 0 0 163 2.527 2.791 1 U 7.64e+06 0 e 0 0 0 0 164 2.249 3.043 1 U 1.68e+05 0 e 0 0 0 0 165 2.243 3.011 1 U 1.8e+05 0 e 0 0 0 0 166 2.383 3.042 1 U 2.32e+05 0 e 0 0 0 0 167 2.380 3.007 1 U 2.35e+05 0 e 0 0 0 0 168 2.126 3.011 1 U 1.34e+05 0 e 0 0 0 0 169 2.129 3.039 1 U 1.34e+05 0 e 0 0 0 0 170 2.950 3.201 1 U -4.4e+05 0 e 0 0 0 0 171 2.837 3.174 1 U 4.24e+06 0 e 0 0 0 0 172 2.617 3.176 1 U 4.3e+05 0 e 0 0 0 0 173 2.519 3.201 1 U 1.35e+05 0 e 0 0 0 0 174 5.130 4.718 1 U 5.36e+05 0 e 0 0 0 0 175 2.620 7.696 1 U 4.69e+05 0 e 0 0 0 0 176 3.510 4.601 1 U 1.96e+05 0 e 0 0 0 0 177 3.570 4.603 1 U 1.44e+05 0 e 0 0 0 0 178 3.570 3.517 1 U 9.78e+06 0 e 0 0 0 0 179 3.511 3.582 1 U 1.16e+07 0 e 0 0 0 0 180 3.505 2.433 1 U 1.07e+05 0 e 0 0 0 0 181 3.571 2.432 1 U 1.17e+05 0 e 0 0 0 0 182 3.573 2.201 1 U 2.02e+05 0 e 0 0 0 0 183 3.527 2.198 1 U 1.47e+05 0 e 0 0 0 0 184 3.510 2.059 1 U 1.2e+06 0 e 0 0 0 0 185 3.571 2.067 1 U 7.78e+05 0 e 0 0 0 0 186 3.571 1.592 1 U 3.91e+05 0 e 0 0 0 0 187 3.509 1.592 1 U 7.71e+05 0 e 0 0 0 0 188 3.666 2.435 1 U 1.03e+06 0 e 0 0 0 0 189 3.793 2.441 1 U 6.18e+05 0 e 0 0 0 0 190 3.793 2.338 1 U 9.16e+05 0 e 0 0 0 0 191 3.668 2.337 1 U 2.85e+05 0 e 0 0 0 0 192 3.678 2.208 1 U 6.06e+05 0 e 0 0 0 0 193 3.795 2.209 1 U 1.45e+06 0 e 0 0 0 0 194 3.841 2.057 1 U 1.51e+06 0 e 0 0 0 0 195 3.960 2.053 1 U 1.11e+06 0 e 0 0 0 0 196 3.667 0.955 1 U 3.55e+05 0 e 0 0 0 0 197 3.794 0.956 1 U 6.07e+05 0 e 0 0 0 0 198 3.796 0.871 1 U 2.13e+05 0 e 0 0 0 0 199 3.953 1.195 1 U 1.37e+05 0 e 0 0 0 0 200 3.834 1.781 1 U 1.44e+05 0 e 0 0 0 0 201 3.833 1.839 1 U 1.41e+05 0 e 0 0 0 0 202 3.834 1.531 1 U 1.87e+05 0 e 0 0 0 0 203 3.267 2.456 1 U 5.12e+06 0 e 0 0 0 0 204 3.237 2.456 1 U 4.29e+06 0 e 0 0 0 0 205 4.428 0.785 1 U 2.18e+06 0 e 0 0 0 0 206 4.407 0.785 1 U 2.31e+06 0 e 0 0 0 0 207 4.428 0.901 1 U 2.67e+06 0 e 0 0 0 0 208 4.407 0.901 1 U 2.97e+06 0 e 0 0 0 0 209 4.409 1.046 1 U 7.69e+05 0 e 0 0 0 0 210 4.386 1.046 1 U 9.53e+05 0 e 0 0 0 0 211 4.258 1.045 1 U 3.75e+05 0 e 0 0 0 0 212 4.258 0.868 1 U 2.88e+05 0 e 0 0 0 0 213 4.428 1.296 1 U 6.12e+05 0 e 0 0 0 0 214 4.407 1.295 1 U 7.68e+05 0 e 0 0 0 0 215 4.424 1.388 1 U 4.19e+05 0 e 0 0 0 0 216 4.443 1.391 1 U 3.9e+05 0 e 0 0 0 0 217 4.410 1.540 1 U 1.67e+06 0 e 0 0 0 0 218 4.385 1.542 1 U 1.98e+06 0 e 0 0 0 0 219 4.366 1.293 1 U 6.96e+05 0 e 0 0 0 0 220 4.365 1.782 1 U 1.63e+06 0 e 0 0 0 0 221 4.406 1.823 1 U 1.62e+06 0 e 0 0 0 0 222 4.585 1.748 1 U 8.2e+05 0 e 0 0 0 0 223 4.608 1.194 1 U 7.4e+05 0 e 0 0 0 0 224 4.591 1.822 1 U 4.4e+05 0 e 0 0 0 0 225 4.258 3.215 1 U 1.58e+06 0 e 0 0 0 0 226 5.063 3.963 1 U 3.75e+05 0 e 0 0 0 0 227 5.065 3.848 1 U 3.4e+05 0 e 0 0 0 0 228 5.160 2.441 1 U 6.3e+05 0 e 0 0 0 0 229 5.171 2.042 1 U 3.17e+05 0 e 0 0 0 0 230 5.258 2.762 1 U 1.02e+06 0 e 0 0 0 0 231 5.257 1.543 1 U 5.86e+04 0 e 0 0 0 0 232 5.256 0.931 1 U 4.49e+04 0 e 0 0 0 0 233 5.257 0.901 1 U 3.2e+03 0 e 0 0 0 0 234 2.292 0.934 1 U 3.48e+06 0 e 0 0 0 0 235 2.293 0.900 1 U 3.81e+06 0 e 0 0 0 0 236 2.195 0.871 1 U 3.08e+06 0 e 0 0 0 0 237 2.191 0.956 1 U 2.75e+06 0 e 0 0 0 0 238 1.922 0.785 1 U 4.11e+05 0 e 0 0 0 0 239 1.900 0.902 1 U 2.36e+06 0 e 0 0 0 0 240 1.922 1.294 1 U 1.53e+06 0 e 0 0 0 0 241 1.778 1.301 1 U 5.24e+05 0 e 0 0 0 0 242 1.781 1.368 1 U 4.58e+05 0 e 0 0 0 0 243 1.824 1.540 1 U 1.8e+06 0 e 0 0 0 0 244 1.767 0.785 1 U 2.66e+05 0 e 0 0 0 0 245 1.765 0.900 1 U 1.6e+05 0 e 0 0 0 0 246 1.738 0.932 1 U 2.08e+05 0 e 0 0 0 0 247 1.661 0.899 1 U 3.66e+05 0 e 0 0 0 0 248 1.487 1.294 1 U 9.25e+05 0 e 0 0 0 0 249 1.460 1.048 1 U 6.72e+05 0 e 0 0 0 0 250 1.488 0.899 1 U 6.65e+05 0 e 0 0 0 0 251 1.490 0.784 1 U 1.98e+05 0 e 0 0 0 0 252 1.539 1.046 1 U 3.24e+06 0 e 0 0 0 0 253 1.576 0.899 1 U 2.96e+05 0 e 0 0 0 0 254 0.894 1.504 1 U 4.25e+04 0 e 0 0 0 0 255 4.597 2.205 1 U 1.88e+05 0 e 0 0 0 0 256 4.599 2.437 1 U 1.26e+05 0 e 0 0 0 0 257 4.430 1.712 1 U 1.24e+06 0 e 0 0 0 0 258 4.443 1.744 1 U 4.81e+06 0 e 0 0 0 0 259 3.953 1.768 1 U 1.19e+05 0 e 0 0 0 0 260 1.580 2.439 1 U 1.45e+05 0 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 . . H 1 H . folded 6983 Hz . . . 4.85 . . 31111 1 2 . . N 15 N . folded 6983 Hz . . . 118 . . 31111 1 stop_ save_