######################### # 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 31296 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _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 145 1 3.998 8.784 1 U 1.66e+11 0 e 0 189 188 0 2 4.233 8.306 1 U 2.71e+10 0 e 0 24 32 0 3 4.128 8.000 1 U 4.42e+11 0 e 0 33 38 0 4 4.057 7.986 1 U 5.21e+11 0 e 0 238 244 0 5 3.868 7.997 1 U 1.26e+12 0 e 0 45 56 0 6 4.116 8.577 1 U 2.72e+12 0 e 0 67 73 0 7 3.982 8.571 1 U 2.9e+12 0 e 0 57 66 0 8 3.850 8.553 1 U 2.97e+12 0 e 0 45 78 0 10 3.953 8.420 1 U 2.71e+12 0 e 0 80 86 0 12 3.997 8.328 1 U 1.06e+09 0 e 0 87 128 0 14 3.836 8.317 1 U 2.28e+10 0 e 0 45 32 0 15 3.832 8.256 1 U 2.52e+12 0 e 0 99 98 0 16 3.752 8.276 1 U 4.14e+10 0 e 0 155 154 0 17 3.695 8.028 1 U 3.65e+10 0 e 0 224 244 0 18 3.945 8.014 1 U 1.33e+12 0 e 0 80 108 0 20 4.452 8.479 1 U 5.34e+10 0 e 0 208 207 0 21 4.357 8.481 1 U 2.81e+12 0 e 0 208 231 0 22 4.260 8.459 1 U 2.77e+12 0 e 0 173 172 0 23 4.190 8.483 1 U 2.56e+12 0 e 0 202 207 0 24 4.113 8.539 1 U 2.73e+12 0 e 0 67 78 0 25 4.113 8.437 1 U 2.62e+12 0 e 0 202 214 0 26 4.071 8.472 1 U 2.73e+12 0 e 0 195 201 0 27 3.857 8.567 1 U 2.89e+12 0 e 0 139 148 0 28 3.773 8.174 1 U 1.55e+12 0 e 0 155 163 0 29 4.232 8.633 1 U 6.01e+10 0 e 0 173 179 0 30 4.108 8.788 1 U 3.46e+11 0 e 0 185 188 0 31 3.534 8.479 1 U 8.86e+10 0 e 0 210 207 0 32 4.486 8.138 1 U 5.07e+10 0 e 0 245 250 0 33 4.122 7.898 1 U 2.35e+10 0 e 0 259 270 0 34 4.759 7.891 1 U 5.55e+10 0 e 0 271 280 0 35 4.247 8.180 1 U 7.5e+10 0 e 0 281 291 0 37 4.179 9.054 1 U 2.17e+10 0 e 0 10 9 0 39 3.856 8.151 1 U 7.21e+10 0 e 0 150 163 0 41 4.116 8.153 1 U 9.51e+10 0 e 0 259 291 0 42 4.489 8.181 1 U 2.42e+10 0 e 0 292 291 0 43 4.723 8.128 1 U 1.17e+10 0 e 0 271 302 0 44 3.664 8.582 1 U 2.84e+10 0 e 0 224 223 0 45 4.142 8.364 1 U 2.51e+12 0 e 0 119 118 0 46 1.930 8.623 1 U 1.46e+12 0 e 0 16 23 0 48 1.853 8.326 1 U 2.1e+12 0 e 0 27 32 0 49 1.549 7.988 1 U 9.96e+10 0 e 0 41 44 0 50 2.082 7.999 1 U 6.93e+11 0 e 0 46 56 0 51 2.015 8.587 1 U 2.26e+11 0 e 0 69 73 0 52 2.236 8.580 1 U 5.91e+10 0 e 0 217 223 0 53 2.043 8.255 1 U 1.91e+12 0 e 0 88 98 0 55 2.034 8.331 1 U 2.01e+12 0 e 0 121 128 0 56 2.013 8.388 1 U 2.08e+12 0 e 0 130 137 0 57 2.400 8.185 1 U 1.99e+10 0 e 0 156 163 0 58 2.037 8.456 1 U 2.37e+12 0 e 0 165 172 0 59 1.569 8.592 1 U 1.74e+11 0 e 0 181 184 0 60 1.562 8.783 1 U 4.18e+10 0 e 0 186 188 0 61 1.591 8.480 1 U 2.46e+11 0 e 0 204 207 0 62 3.535 8.438 1 U 4.44e+11 0 e 0 210 214 0 63 2.233 8.492 1 U 4.58e+10 0 e 0 225 231 0 64 3.165 8.275 1 U 3.18e+10 0 e 0 234 237 0 65 3.430 8.150 1 U 1.93e+10 0 e 0 247 250 0 66 2.212 8.150 1 U 5.88e+10 0 e 0 252 258 0 67 1.925 7.881 1 U 1.24e+11 0 e 0 261 270 0 68 2.846 7.895 1 U 7.99e+10 0 e 0 276 280 0 69 1.892 8.192 1 U 2.06e+12 0 e 0 283 291 0 70 2.034 8.190 1 U 2e+12 0 e 0 165 163 0 71 1.913 8.163 1 U 2.11e+12 0 e 0 298 302 0 72 4.134 1.550 1 U 5.33e+11 0 e 0 10 41 0 75 4.184 2.210 1 U 6.26e+11 0 e 0 202 225 0 76 4.148 1.907 1 U 2e+12 0 e 0 259 298 0 79 4.039 1.978 1 U 1.43e+12 0 e 0 238 260 0 80 4.011 1.999 1 U 1.46e+12 0 e 0 74 101 0 81 3.988 2.250 1 U 1.15e+12 0 e 0 189 217 0 83 3.836 1.858 1 U 5.21e+11 0 e 0 251 283 0 87 4.146 2.010 1 U 1.57e+12 0 e 0 39 69 0 88 3.852 2.033 1 U 1.77e+12 0 e 0 99 130 0 94 3.977 2.412 1 U 5.31e+10 0 e 0 189 216 0 95 3.817 2.393 1 U 2.26e+11 0 e 0 139 156 0 96 3.957 4.090 1 U 1.26e+11 0 e 0 149 174 0 97 3.765 1.543 1 U 1.95e+10 0 e 0 155 181 0 98 4.190 1.577 1 U 1.68e+12 0 e 0 0 0 0 99 4.100 1.562 1 U 7.51e+11 0 e 0 185 204 0 100 4.454 3.138 1 U 5.38e+10 0 e 0 208 234 0 101 3.661 3.407 1 U 2.46e+09 0 e 0 224 247 0 102 4.740 2.809 1 U 1.85e+11 0 e 0 271 308 0 103 1.915 9.053 1 U 2.83e+10 0 e 0 16 9 0 104 1.794 8.635 1 U 1.24e+11 0 e 0 27 23 0 105 8.343 4.020 1 U 3.8e+10 0 e 0 32 35 0 106 8.052 2.079 1 U 6.13e+11 0 e 0 44 46 0 107 8.064 4.016 1 U 3.59e+10 0 e 0 56 57 0 108 8.066 2.128 1 U 2.74e+11 0 e 0 56 59 0 109 8.653 4.160 1 U 2.18e+12 0 e 0 66 67 0 110 8.649 2.017 1 U 5.74e+11 0 e 0 66 69 0 112 8.630 3.909 1 U 2.6e+12 0 e 0 73 75 0 113 8.199 3.819 1 U 1.33e+12 0 e 0 98 99 0 114 8.213 1.977 1 U 3.84e+10 0 e 0 98 101 0 115 8.079 3.669 1 U 4e+10 0 e 0 108 109 0 116 2.155 8.017 1 U 1.56e+12 0 e 0 110 108 0 117 8.418 2.018 1 U 4.54e+11 0 e 0 118 121 0 118 8.365 3.942 1 U 2.7e+11 0 e 0 128 129 0 119 8.460 3.862 1 U 2.78e+12 0 e 0 137 139 0 120 8.643 3.953 1 U 2.59e+12 0 e 0 148 149 0 121 8.637 3.827 1 U 2.83e+12 0 e 0 148 150 0 122 8.256 3.747 1 U 1.12e+12 0 e 0 154 155 0 123 2.406 8.277 1 U 4.09e+10 0 e 0 156 154 0 126 8.507 4.079 1 U 2.39e+12 0 e 0 172 174 0 127 8.649 4.084 1 U 2.37e+12 0 e 0 179 180 0 128 8.636 1.553 1 U 9.41e+11 0 e 0 179 181 0 129 3.942 8.784 1 U 2.28e+11 0 e 0 190 188 0 130 8.548 4.161 1 U 2.25e+12 0 e 0 201 202 0 131 8.542 1.567 1 U 8.54e+11 0 e 0 201 204 0 132 8.534 4.423 1 U 1.98e+10 0 e 0 207 208 0 133 8.531 4.332 1 U 4.09e+10 0 e 0 194 196 0 134 8.532 3.507 1 U 1.4e+11 0 e 0 207 210 0 135 2.454 8.426 1 U 5.54e+10 0 e 0 216 214 0 136 8.638 3.633 1 U 4.34e+10 0 e 0 223 224 0 137 3.163 8.493 1 U 8.72e+10 0 e 0 234 231 0 138 4.557 8.029 1 U 3.92e+10 0 e 0 245 244 0 139 3.428 8.028 1 U 7.97e+10 0 e 0 247 244 0 140 8.211 2.184 1 U 2.13e+11 0 e 0 250 252 0 141 2.017 8.163 1 U 2.05e+12 0 e 0 260 258 0 142 7.949 2.829 1 U 8.6e+10 0 e 0 270 276 0 143 4.255 7.876 1 U 4.84e+10 0 e 0 281 280 0 144 2.820 8.131 1 U 1.97e+10 0 e 0 308 302 0 145 8.538 4.012 1 U 2.48e+12 0 e 0 201 195 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 . 'not observed' 9615.385 Hz . . . 4.771 . . 31296 1 2 . . H 1 H . 'not observed' 9602.765 Hz . . . 4.771 . . 31296 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 31296 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _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 38 2 8.659 9.056 1 U 1.1e+10 0 e 0 23 9 0 3 8.342 8.634 1 U 6.31e+10 0 e 0 32 23 0 4 8.015 8.635 1 U 1.58e+10 0 e 0 56 66 0 5 8.502 8.784 1 U 8.67e+10 0 e 0 201 188 0 6 8.623 8.785 1 U 6.9e+10 0 e 0 179 188 0 7 8.812 8.590 1 U 3.02e+10 0 e 0 188 184 0 8 8.614 8.486 1 U 8.93e+10 0 e 0 184 194 0 9 8.814 8.474 1 U 3.28e+10 0 e 0 188 194 0 10 8.598 8.402 1 U 1.13e+11 0 e 0 223 214 0 11 8.662 8.311 1 U 2.62e+10 0 e 0 23 32 0 12 8.612 8.357 1 U 2.46e+10 0 e 0 73 86 0 13 8.519 8.274 1 U 2e+10 0 e 0 231 237 0 14 8.423 8.276 1 U 1.81e+10 0 e 0 86 98 0 15 8.475 8.186 1 U 1.37e+10 0 e 0 172 163 0 16 8.603 7.996 1 U 1.58e+10 0 e 0 66 44 0 17 8.292 8.027 1 U 4e+10 0 e 0 237 244 0 18 8.180 8.028 1 U 1.98e+10 0 e 0 258 244 0 19 8.187 7.889 1 U 4.4e+10 0 e 0 291 280 0 20 8.341 7.990 1 U 1.99e+10 0 e 0 32 44 0 22 7.624 7.891 1 U 4.08e+10 0 e 0 304 270 0 23 7.909 8.172 1 U 7.95e+10 0 e 0 280 291 0 24 7.923 8.153 1 U 7.7e+10 0 e 0 270 250 0 25 8.048 8.247 1 U 1.06e+11 0 e 0 108 98 0 26 8.020 8.311 1 U 9.79e+10 0 e 0 108 128 0 27 8.019 8.398 1 U 4.37e+10 0 e 0 108 86 0 28 8.186 8.398 1 U 1.16e+11 0 e 0 98 86 0 29 8.310 8.490 1 U 1.19e+11 0 e 0 237 231 0 30 8.210 8.448 1 U 7.42e+10 0 e 0 163 172 0 31 8.202 8.586 1 U 4.32e+10 0 e 0 163 148 0 32 8.202 8.539 1 U 1.63e+11 0 e 0 98 78 0 33 8.028 8.574 1 U 5.78e+10 0 e 0 56 73 0 34 8.045 8.494 1 U 1.59e+11 0 e 0 244 231 0 35 8.327 8.397 1 U 2.74e+11 0 e 0 128 137 0 38 7.628 8.144 1 U 3.92e+10 0 e 0 304 258 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 . 'not observed' 9615.385 Hz . . . 4.771 . . 31296 2 2 . . H 1 H . 'not observed' 9602.765 Hz . . . 4.771 . . 31296 2 stop_ save_