######################### # 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 31295 _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 2 _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 209 1 3.921 8.811 1 U 3.69e+11 0 e 0 23 22 0 2 4.323 8.815 1 U 8e+10 0 e 0 2 22 0 3 4.508 8.603 1 U 4.7e+10 0 e 0 5 12 0 4 4.523 8.040 1 U 3.24e+10 0 e 0 5 24 0 5 2.204 8.587 1 U 7.86e+10 0 e 0 135 138 0 6 2.339 8.826 1 U 5.37e+09 0 e 0 19 22 0 7 3.921 8.022 1 U 2.33e+12 0 e 0 23 24 0 8 4.073 8.036 1 U 2.4e+12 0 e 0 25 24 0 9 4.716 7.909 1 U 4.67e+10 0 e 0 165 164 0 10 4.684 8.138 1 U 9.13e+09 0 e 0 165 180 0 11 4.509 8.155 1 U 4.06e+11 0 e 0 151 153 0 12 4.521 7.923 1 U 1.93e+09 0 e 0 151 164 0 13 4.467 8.186 1 U 3.68e+11 0 e 0 174 173 0 14 4.455 8.140 1 U 4.96e+10 0 e 0 174 180 0 15 4.425 8.495 1 U 4.62e+10 0 e 0 130 129 0 16 4.425 8.436 1 U 1.02e+10 0 e 0 130 132 0 17 4.426 8.291 1 U 2.38e+09 0 e 0 130 146 0 18 4.335 8.485 1 U 6.49e+10 0 e 0 124 122 0 19 4.249 8.804 1 U 2.75e+11 0 e 0 112 120 0 20 4.225 8.475 1 U 3.15e+12 0 e 0 112 111 0 21 4.215 8.191 1 U 9.11e+10 0 e 0 144 153 0 22 4.222 7.886 1 U 6.77e+10 0 e 0 168 167 0 23 4.161 8.489 1 U 3.44e+12 0 e 0 35 42 0 24 4.122 8.094 1 U 2.61e+12 0 e 0 85 94 0 25 4.101 8.396 1 U 3.43e+12 0 e 0 31 37 0 26 4.099 8.600 1 U 1.29e+11 0 e 0 51 56 0 27 4.078 8.448 1 U 3.63e+12 0 e 0 35 37 0 28 4.082 8.204 1 U 2.81e+12 0 e 0 51 50 0 29 4.089 8.179 1 U 2.87e+12 0 e 0 31 34 0 30 4.085 7.914 1 U 5.48e+10 0 e 0 159 164 0 31 4.019 8.291 1 U 1.12e+11 0 e 0 51 67 0 32 4.003 8.475 1 U 3.89e+12 0 e 0 41 42 0 33 3.958 8.351 1 U 3.46e+12 0 e 0 59 60 0 34 3.919 8.588 1 U 1.15e+12 0 e 0 57 56 0 35 3.926 8.424 1 U 3.65e+12 0 e 0 23 37 0 36 3.920 8.301 1 U 3.17e+12 0 e 0 61 67 0 37 3.824 8.167 1 U 1.11e+11 0 e 0 154 153 0 38 3.819 8.029 1 U 9.52e+10 0 e 0 68 72 0 39 3.823 7.890 1 U 1.61e+10 0 e 0 154 164 0 40 3.815 8.587 1 U 1.03e+12 0 e 0 95 99 0 41 3.812 8.351 1 U 2.93e+12 0 e 0 68 84 0 42 3.803 8.276 1 U 2.61e+12 0 e 0 68 67 0 43 3.802 8.219 1 U 2.42e+12 0 e 0 100 106 0 44 3.799 8.097 1 U 7.57e+10 0 e 0 95 94 0 45 3.737 8.795 1 U 2.24e+10 0 e 0 107 120 0 47 3.738 8.467 1 U 5.58e+10 0 e 0 68 92 0 48 3.735 8.198 1 U 9.1e+10 0 e 0 107 106 0 49 3.728 8.284 1 U 2.21e+12 0 e 0 102 101 0 50 3.675 8.386 1 U 3.63e+10 0 e 0 73 84 0 52 3.669 8.052 1 U 5.14e+10 0 e 0 73 72 0 53 3.643 8.589 1 U 8.94e+10 0 e 0 102 114 0 54 3.650 8.501 1 U 1.71e+10 0 e 0 139 143 0 55 3.647 8.164 1 U 7.19e+09 0 e 0 139 153 0 58 3.507 8.491 1 U 1.41e+11 0 e 0 131 129 0 59 3.507 8.446 1 U 3.95e+11 0 e 0 131 132 0 61 2.414 8.592 1 U 1.38e+10 0 e 0 134 138 0 62 2.423 8.434 1 U 6.56e+10 0 e 0 134 132 0 63 2.379 8.291 1 U 5.57e+10 0 e 0 103 101 0 64 2.379 8.200 1 U 2.26e+10 0 e 0 103 106 0 65 2.207 8.500 1 U 5.76e+10 0 e 0 140 143 0 66 2.221 8.436 1 U 5.31e+10 0 e 0 135 132 0 68 2.185 8.165 1 U 8.51e+10 0 e 0 155 153 0 71 2.142 8.049 1 U 9.06e+10 0 e 0 74 77 0 72 2.043 8.097 1 U 7.55e+10 0 e 0 97 94 0 73 2.013 8.822 1 U 3.53e+10 0 e 0 119 120 0 74 2.000 8.594 1 U 3.96e+11 0 e 0 97 99 0 75 2.015 8.471 1 U 1.22e+11 0 e 0 44 42 0 76 2.020 8.352 1 U 2.94e+12 0 e 0 62 60 0 77 2.024 8.265 1 U 1.14e+11 0 e 0 62 67 0 78 2.031 8.213 1 U 2.91e+12 0 e 0 44 50 0 79 1.991 8.065 1 U 2.45e+12 0 e 0 28 30 0 80 1.972 8.023 1 U 2.53e+12 0 e 0 28 24 0 82 1.900 8.481 1 U 6.92e+10 0 e 0 45 42 0 83 1.910 8.202 1 U 2.71e+12 0 e 0 45 50 0 86 1.908 7.886 1 U 4.92e+10 0 e 0 170 167 0 88 1.824 8.067 1 U 2.43e+12 0 e 0 33 30 0 93 1.703 8.182 1 U 2.3e+12 0 e 0 160 158 0 97 1.687 7.888 1 U 7.24e+10 0 e 0 160 164 0 98 1.636 8.180 1 U 2.19e+12 0 e 0 161 158 0 99 1.629 7.912 1 U 6.13e+10 0 e 0 161 164 0 101 1.540 8.604 1 U 2.5e+11 0 e 0 116 114 0 102 1.563 8.492 1 U 3.85e+11 0 e 0 128 126 0 105 1.561 8.026 1 U 1.48e+11 0 e 0 39 40 0 140 4.150 8.068 1 U 2.67e+12 0 e 0 31 30 0 141 1.863 8.204 1 U 1.26e+11 0 e 0 170 173 0 142 4.032 8.033 1 U 8.01e+11 0 e 0 41 40 0 144 2.029 8.394 1 U 2.86e+12 0 e 0 90 84 0 145 3.975 8.804 1 U 4.98e+11 0 e 0 121 120 0 146 4.081 8.803 1 U 7.42e+11 0 e 0 118 120 0 148 3.135 8.500 1 U 1.26e+11 0 e 0 145 143 0 149 3.135 8.290 1 U 5.15e+10 0 e 0 145 146 0 150 3.402 8.040 1 U 8.97e+10 0 e 0 152 150 0 151 3.405 8.163 1 U 3.85e+10 0 e 0 152 153 0 152 2.820 7.908 1 U 1.13e+11 0 e 0 166 164 0 153 2.794 8.140 1 U 2.59e+10 0 e 0 182 180 0 155 4.314 2.354 1 U 6.32e+10 0 e 0 2 19 0 156 4.313 1.834 1 U 5.16e+09 0 e 0 18 33 0 159 4.094 1.575 1 U 6.66e+11 0 e 0 118 128 0 160 4.083 1.521 1 U 1.97e+12 0 e 0 25 39 0 162 4.079 1.926 1 U 2.64e+12 0 e 0 35 45 0 167 4.157 2.210 1 U 4.18e+11 0 e 0 144 155 0 174 4.003 2.118 1 U 7.38e+10 0 e 0 61 81 0 176 3.991 1.713 1 U 6.14e+10 0 e 0 147 160 0 179 3.966 2.230 1 U 3.31e+11 0 e 0 127 140 0 180 3.973 2.015 1 U 2.69e+12 0 e 0 57 69 0 181 3.792 2.387 1 U 2.24e+11 0 e 0 93 103 0 183 3.817 2.039 1 U 6.83e+11 0 e 0 68 90 0 184 3.800 1.907 1 U 8.12e+10 0 e 0 154 170 0 189 3.698 2.042 1 U 2.1e+12 0 e 0 107 119 0 192 3.914 2.163 1 U 2.46e+10 0 e 0 59 74 0 196 3.731 1.548 1 U 3.94e+10 0 e 0 102 116 0 199 3.985 3.517 1 U 5.11e+10 0 e 0 121 131 0 200 4.424 3.144 1 U 5.03e+10 0 e 0 130 145 0 205 3.630 3.410 1 U 6.65e+10 0 e 0 139 152 0 206 4.524 2.835 1 U 1.06e+10 0 e 0 151 166 0 207 4.697 2.814 1 U 1.06e+11 0 e 0 165 182 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 . . 31295 1 2 . . H 1 H . aliased 9602.765 Hz . . . 4.771 . . 31295 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 31295 _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 2 _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 31 1 8.006 8.819 1 U 3.01e+11 0 e 0 24 22 0 2 8.599 8.792 1 U 3.35e+11 0 e 0 12 22 0 4 8.816 8.008 1 U 1.82e+11 0 e 0 22 24 0 5 8.155 8.038 1 U 1.36e+12 0 e 0 34 30 0 6 8.476 8.208 1 U 6.72e+11 0 e 0 42 50 0 7 8.039 8.164 1 U 2.51e+12 0 e 0 30 34 0 8 8.030 8.438 1 U 1.05e+12 0 e 0 40 37 0 9 8.499 8.031 1 U 1.76e+12 0 e 0 42 40 0 10 8.272 8.043 1 U 4.56e+11 0 e 0 67 72 0 11 8.205 8.474 1 U 1.23e+12 0 e 0 50 42 0 12 8.581 8.211 1 U 2.45e+11 0 e 0 56 50 0 13 8.020 8.581 1 U 7.29e+11 0 e 0 94 99 0 14 8.285 8.494 1 U 2.14e+12 0 e 0 101 111 0 15 8.030 8.488 1 U 3.08e+11 0 e 0 40 42 0 18 8.790 8.483 1 U 3.63e+11 0 e 0 120 122 0 20 8.586 8.288 1 U 7.17e+11 0 e 0 58 67 0 21 8.585 8.343 1 U 1.62e+12 0 e 0 58 60 0 22 8.404 8.291 1 U 8.63e+11 0 e 0 60 67 0 23 8.038 8.381 1 U 3e+11 0 e 0 77 84 0 24 8.486 8.092 1 U 4.1e+12 0 e 0 92 94 0 26 8.033 8.284 1 U 6.77e+11 0 e 0 94 101 0 27 8.288 8.199 1 U 2.52e+11 0 e 0 101 106 0 28 8.601 8.495 1 U 9.74e+11 0 e 0 117 122 0 29 8.482 8.290 1 U 8.1e+11 0 e 0 143 146 0 30 8.174 7.891 1 U 8.03e+11 0 e 0 158 164 0 31 7.900 8.170 1 U 1.39e+12 0 e 0 167 173 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 . . 31295 2 2 . . H 1 H . aliased 9602.765 Hz . . . 4.771 . . 31295 2 stop_ save_