######################### # 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 30442 _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 '2D 1H-1H TOCSY' _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 2 # INAME 1 H # INAME 2 h 1 4.468 8.715 1 T 8.058e+05 0.00e+00 a 0 20 18 0 2 4.135 8.349 1 T 1.861e+06 0.00e+00 a 0 39 37 0 4 4.677 7.598 1 T 5.246e+05 0.00e+00 a 0 353 351 0 5 4.049 7.500 1 T 2.854e+06 0.00e+00 a 0 335 333 0 6 4.394 3.406 1 T 1.379e+06 0.00e+00 a 0 4 13 0 7 4.395 3.384 1 T 1.352e+06 0.00e+00 a 0 4 14 0 8 4.162 7.585 1 T 1.517e+06 0.00e+00 a 0 91 89 0 9 3.978 7.848 1 T 1.161e+06 0.00e+00 a 0 113 111 0 10 4.118 7.567 1 T 1.405e+06 0.00e+00 a 0 139 137 0 11 4.024 7.964 1 T 5.178e+05 0.00e+00 a 0 161 159 0 12 4.086 8.030 1 T 9.256e+05 0.00e+00 a 0 171 169 0 14 4.088 7.721 1 T 1.371e+06 0.00e+00 a 0 193 191 0 15 4.337 3.665 1 T 4.420e+05 0.00e+00 a 0 319 328 0 16 4.338 3.537 1 T 4.814e+05 0.00e+00 a 0 319 329 0 17 4.524 7.859 1 T 9.734e+05 0.00e+00 a 0 309 307 0 18 4.163 7.657 1 T 2.312e+06 0.00e+00 a 0 288 286 0 19 4.230 7.752 1 T 1.619e+06 0.00e+00 a 0 262 260 0 20 4.171 7.680 1 T 7.267e+05 0.00e+00 a 0 252 250 0 21 4.091 8.054 1 T 7.353e+05 0.00e+00 a 0 242 240 0 23 4.137 8.046 1 T 2.047e+06 0.00e+00 a 0 65 63 0 24 4.155 8.030 1 T 1.211e+06 0.00e+00 a 0 220 218 0 25 4.089 7.158 1 T 2.503e+05 0.00e+00 a 0 193 207 0 26 4.397 2.470 1 T 5.533e+05 0.00e+00 a 0 4 6 0 27 4.396 2.078 1 T 4.309e+05 0.00e+00 a 0 4 10 0 28 4.396 2.040 1 T 4.880e+05 0.00e+00 a 0 4 11 0 29 4.396 1.993 1 T 2.334e+05 0.00e+00 a 0 4 7 0 30 3.383 2.471 1 T 5.955e+05 0.00e+00 a 0 14 6 0 31 3.409 2.471 1 T 6.079e+05 0.00e+00 a 0 13 6 0 32 3.382 2.077 1 T 5.503e+05 0.00e+00 a 0 14 10 0 33 3.410 2.078 1 T 6.056e+05 0.00e+00 a 0 13 10 0 34 3.382 2.042 1 T 1.711e+06 0.00e+00 a 0 14 11 0 35 3.410 2.041 1 T 1.712e+06 0.00e+00 a 0 13 11 0 36 3.383 1.993 1 T 4.576e+05 0.00e+00 a 0 14 7 0 37 3.410 1.994 1 T 4.911e+05 0.00e+00 a 0 13 7 0 38 2.463 3.384 1 T 8.428e+05 0.00e+00 a 0 6 14 0 39 2.077 3.383 1 T 9.020e+05 0.00e+00 a 0 10 14 0 40 2.042 3.384 1 T 1.805e+06 0.00e+00 a 0 11 14 0 41 1.993 3.383 1 T 7.676e+05 0.00e+00 a 0 7 14 0 42 2.464 3.406 1 T 9.376e+05 0.00e+00 a 0 6 13 0 43 2.076 3.405 1 T 9.919e+05 0.00e+00 a 0 10 13 0 44 2.042 3.406 1 T 1.947e+06 0.00e+00 a 0 11 13 0 45 1.993 3.406 1 T 7.992e+05 0.00e+00 a 0 7 13 0 46 2.589 8.715 1 T 4.869e+05 0.00e+00 a 0 26 18 0 47 2.555 8.716 1 T 4.541e+05 0.00e+00 a 0 27 18 0 48 2.111 8.715 1 T 2.499e+05 0.00e+00 a 0 22 18 0 49 2.037 8.714 1 T 2.589e+05 0.00e+00 a 0 23 18 0 51 2.961 8.348 1 T 5.987e+04 0.00e+00 a 0 53 37 0 52 2.938 8.348 1 T 6.640e+04 0.00e+00 a 0 54 37 0 53 1.819 8.349 1 T 4.995e+05 0.00e+00 a 0 41 37 0 54 1.772 8.349 1 T 8.140e+05 0.00e+00 a 0 42 37 0 55 1.693 8.349 1 T 2.115e+05 0.00e+00 a 0 49 37 0 56 1.670 8.349 1 T 2.567e+05 0.00e+00 a 0 50 37 0 57 1.481 8.349 1 T 2.703e+05 0.00e+00 a 0 45 37 0 58 1.395 8.349 1 T 2.753e+05 0.00e+00 a 0 46 37 0 59 1.677 7.586 1 T 6.369e+05 0.00e+00 a 0 93 89 0 60 1.655 7.587 1 T 7.612e+05 0.00e+00 a 0 94 89 0 61 1.592 7.587 1 T 7.371e+05 0.00e+00 a 0 97 89 0 62 0.904 7.587 1 T 2.171e+05 0.00e+00 a 0 98 89 0 63 0.860 7.586 1 T 2.199e+05 0.00e+00 a 0 99 89 0 64 2.946 8.047 1 T 4.351e+04 0.00e+00 a 0 80 63 0 65 2.920 8.048 1 T 4.384e+04 0.00e+00 a 0 79 63 0 66 1.807 8.047 1 T 7.063e+05 0.00e+00 a 0 67 63 0 67 1.758 8.046 1 T 6.287e+05 0.00e+00 a 0 68 63 0 68 1.680 8.046 1 T 2.378e+05 0.00e+00 a 0 75 63 0 69 1.655 8.048 1 T 2.700e+05 0.00e+00 a 0 76 63 0 70 1.471 8.047 1 T 5.333e+05 0.00e+00 a 0 72 63 0 71 1.373 8.047 1 T 4.319e+05 0.00e+00 a 0 71 63 0 74 1.666 7.849 1 T 9.994e+04 0.00e+00 a 0 123 111 0 75 1.645 7.848 1 T 1.234e+05 0.00e+00 a 0 124 111 0 76 1.511 7.850 1 T 1.723e+05 0.00e+00 a 0 120 111 0 77 1.373 7.848 1 T 1.633e+05 0.00e+00 a 0 119 111 0 78 1.842 7.852 1 T 2.919e+05 0.00e+00 a 0 115 111 0 79 1.794 7.851 1 T 3.944e+05 0.00e+00 a 0 116 111 0 80 1.689 7.566 1 T 6.483e+05 0.00e+00 a 0 141 137 0 81 1.666 7.565 1 T 1.031e+06 0.00e+00 a 0 142 137 0 82 1.619 7.565 1 T 8.861e+05 0.00e+00 a 0 145 137 0 83 0.893 7.566 1 T 2.203e+05 0.00e+00 a 0 146 137 0 84 0.847 7.566 1 T 2.404e+05 0.00e+00 a 0 147 137 0 85 1.443 7.964 1 T 1.325e+06 0.00e+00 a 0 162 159 0 86 0.846 8.029 1 T 1.857e+05 0.00e+00 a 0 178 169 0 87 0.810 8.030 1 T 2.360e+05 0.00e+00 a 0 179 169 0 88 1.787 8.029 1 T 1.159e+06 0.00e+00 a 0 173 169 0 89 1.764 8.029 1 T 1.206e+06 0.00e+00 a 0 174 169 0 91 3.154 7.721 1 T 8.419e+04 0.00e+00 a 0 203 191 0 92 3.114 7.721 1 T 8.652e+04 0.00e+00 a 0 204 191 0 93 1.946 7.721 1 T 7.734e+05 0.00e+00 a 0 195 191 0 94 1.741 7.721 1 T 2.209e+05 0.00e+00 a 0 196 191 0 95 1.663 7.721 1 T 1.782e+05 0.00e+00 a 0 199 191 0 96 1.634 7.721 1 T 1.979e+05 0.00e+00 a 0 200 191 0 97 1.809 8.030 1 T 6.729e+05 0.00e+00 a 0 222 218 0 98 1.777 8.030 1 T 1.259e+06 0.00e+00 a 0 223 218 0 99 1.572 8.030 1 T 2.998e+05 0.00e+00 a 0 226 218 0 100 0.837 8.029 1 T 2.413e+05 0.00e+00 a 0 227 218 0 101 0.819 8.029 1 T 2.360e+05 0.00e+00 a 0 228 218 0 102 1.426 8.054 1 T 1.671e+06 0.00e+00 a 0 243 240 0 103 1.436 7.680 1 T 2.240e+06 0.00e+00 a 0 253 250 0 104 2.968 7.754 1 T 6.375e+04 0.00e+00 a 0 276 260 0 105 2.935 7.752 1 T 6.110e+04 0.00e+00 a 0 277 260 0 106 1.921 7.752 1 T 7.372e+05 0.00e+00 a 0 264 260 0 107 1.864 7.752 1 T 6.171e+05 0.00e+00 a 0 265 260 0 108 1.676 7.753 1 T 3.502e+05 0.00e+00 a 0 272 260 0 109 1.645 7.753 1 T 3.478e+05 0.00e+00 a 0 273 260 0 110 1.483 7.753 1 T 3.457e+05 0.00e+00 a 0 268 260 0 111 1.421 7.752 1 T 2.987e+05 0.00e+00 a 0 269 260 0 112 1.855 7.656 1 T 5.302e+05 0.00e+00 a 0 290 286 0 113 1.151 7.655 1 T 1.491e+05 0.00e+00 a 0 297 286 0 115 0.865 7.656 1 T 9.523e+05 0.00e+00 a 0 291 286 0 116 0.804 7.656 1 T 1.919e+05 0.00e+00 a 0 300 286 0 117 1.311 7.860 1 T 3.011e+06 0.00e+00 a 0 310 307 0 118 4.341 2.016 1 T 7.161e+05 0.00e+00 a 0 319 321 0 119 4.342 1.922 1 T 8.926e+05 0.00e+00 a 0 319 325 0 120 4.341 1.907 1 T 6.859e+05 0.00e+00 a 0 319 326 0 121 4.340 1.710 1 T 5.352e+05 0.00e+00 a 0 319 322 0 122 3.541 2.014 1 T 4.090e+05 0.00e+00 a 0 329 321 0 123 3.670 2.015 1 T 3.438e+05 0.00e+00 a 0 328 321 0 124 3.537 1.923 1 T 7.626e+05 0.00e+00 a 0 329 325 0 125 3.538 1.907 1 T 8.973e+05 0.00e+00 a 0 329 326 0 126 3.667 1.923 1 T 8.098e+05 0.00e+00 a 0 328 325 0 127 3.666 1.907 1 T 9.464e+05 0.00e+00 a 0 328 326 0 128 3.536 1.708 1 T 2.694e+05 0.00e+00 a 0 329 322 0 129 3.667 1.709 1 T 2.664e+05 0.00e+00 a 0 328 322 0 130 2.016 3.666 1 T 3.109e+05 0.00e+00 a 0 321 328 0 131 2.017 3.536 1 T 4.240e+05 0.00e+00 a 0 321 329 0 132 1.922 3.537 1 T 8.797e+05 0.00e+00 a 0 325 329 0 133 1.905 3.536 1 T 8.702e+05 0.00e+00 a 0 326 329 0 134 1.924 3.665 1 T 6.904e+05 0.00e+00 a 0 325 328 0 135 1.905 3.664 1 T 7.540e+05 0.00e+00 a 0 326 328 0 136 1.704 3.666 1 T 3.669e+05 0.00e+00 a 0 322 328 0 137 1.703 3.537 1 T 3.629e+05 0.00e+00 a 0 322 329 0 138 1.981 7.500 1 T 5.339e+05 0.00e+00 a 0 337 333 0 139 0.821 7.501 1 T 1.221e+06 0.00e+00 a 0 338 333 0 140 0.800 7.501 1 T 1.705e+06 0.00e+00 a 0 339 333 0 141 3.310 7.600 1 T 2.250e+06 0.00e+00 a 0 355 351 0 142 3.219 7.601 1 T 2.395e+06 0.00e+00 a 0 356 351 0 143 7.149 7.149 1 T 1.711e+07 0.00e+00 a 0 364 369 0 144 7.076 7.593 1 T 5.944e+05 0.00e+00 a 0 371 351 0 146 7.404 7.596 1 T 2.775e+06 0.00e+00 a 0 372 351 0 147 7.602 7.600 1 T 3.804e+06 0.00e+00 a 0 365 351 0 148 7.151 7.599 1 T 8.021e+05 0.00e+00 a 0 369 351 0 149 2.066 8.715 1 T 3.881e+05 0.00e+00 a 0 30 18 0 150 1.567 8.030 1 T 3.927e+05 0.00e+00 a 0 177 169 0 151 4.713 8.718 1 T 3.521e+05 0.00e+00 a 0 0 0 0 152 3.156 7.157 1 T 1.031e+06 0.00e+00 a 0 203 207 0 153 3.114 7.156 1 T 9.643e+05 0.00e+00 a 0 204 207 0 154 1.946 7.158 1 T 8.146e+05 0.00e+00 a 0 195 207 0 155 1.740 7.159 1 T 4.579e+05 0.00e+00 a 0 196 207 0 156 1.666 7.157 1 T 3.136e+05 0.00e+00 a 0 199 207 0 157 1.629 7.158 1 T 3.207e+05 0.00e+00 a 0 200 207 0 159 1.260 7.639 1 T 2.798e+05 0.00e+00 a 0 0 0 0 160 1.600 7.789 1 T 4.041e+04 0.00e+00 a 0 0 0 0 161 1.843 7.788 1 T 9.793e+04 0.00e+00 a 0 0 0 0 162 2.004 7.850 1 T 7.684e+04 0.00e+00 a 0 0 0 0 163 4.173 7.789 1 T 1.529e+05 0.00e+00 a 0 0 0 0 164 4.209 7.614 1 T 2.970e+05 0.00e+00 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 . . C 13 CA . . 7211 Hz . . . 4.7 . . 30442 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30442 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30442 1 stop_ save_