######################### # 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 35037 _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 263 1 3.809 8.159 1 U 3.47e+04 0 e 0 13 15 0 2 3.731 8.158 1 U 9.88e+04 0 e 0 14 15 0 3 4.227 0.969 1 U 4.75e+04 0 e 0 16 19 0 4 3.912 0.966 1 U 2.05e+06 0 e 0 17 19 0 5 4.222 7.765 1 U 3.18e+04 0 e 0 16 18 0 6 3.908 7.775 1 U 2.48e+05 0 e 0 17 18 0 7 0.984 7.775 1 U 9.42e+04 0 e 0 19 18 0 8 3.678 7.906 1 U 3.36e+04 0 e 0 29 31 0 9 3.591 7.908 1 U 4.68e+04 0 e 0 30 31 0 10 4.380 7.906 1 U -2.23e+06 0 e 0 28 31 0 11 3.942 7.991 1 U 5.87e+04 0 e 0 25 26 0 12 4.290 7.994 1 U 7.62e+06 0 e 0 24 26 0 13 1.031 7.994 1 U 7.03e+04 0 e 0 27 26 0 14 1.023 7.548 1 U 2.7e+04 0 e 0 123 122 0 15 4.169 7.562 1 U 3.94e+03 0 e 0 120 122 0 16 4.132 7.551 1 U 8.01e+04 0 e 0 121 122 0 17 4.107 1.029 1 U 3.4e+05 0 e 0 121 123 0 18 4.159 1.028 1 U 4.2e+05 0 e 0 120 123 0 19 3.955 1.039 1 U 1.02e+03 0 e 0 25 27 0 20 4.290 1.038 1 U 5.38e+04 0 e 0 24 27 0 21 4.635 8.069 1 U 1.34e+05 0 e 0 20 23 0 22 3.069 8.070 1 U -1.21e+04 0 e 0 21 23 0 23 2.818 8.067 1 U 1.01e+05 0 e 0 22 23 0 24 4.622 2.834 1 U 4.11e+04 0 e 0 20 22 0 25 4.316 8.510 1 U 6.49e+04 0 e 0 8 11 0 26 2.154 8.509 1 U 3.09e+04 0 e 0 12 11 0 27 1.921 8.510 1 U 3.52e+04 0 e 0 9 11 0 28 1.791 8.510 1 U 4.99e+04 0 e 0 10 11 0 29 4.308 2.154 1 U 1.88e+04 0 e 0 8 12 0 30 4.314 1.922 1 U 2.06e+05 0 e 0 8 9 0 31 4.320 1.814 1 U -2.07e+03 0 e 0 8 10 0 32 2.171 1.947 1 U 2.27e+05 0 e 0 12 9 0 33 1.910 1.809 1 U 3.03e+07 0 e 0 9 10 0 34 4.399 8.705 1 U 4.69e+04 0 e 0 4 7 0 35 3.678 8.703 1 U 5.99e+04 0 e 0 5 7 0 36 3.646 8.707 1 U 2.53e+04 0 e 0 6 7 0 37 3.218 8.282 1 U 1.39e+04 0 e 0 3 2 0 38 4.183 8.276 1 U 2.08e+04 0 e 0 1 2 0 39 4.521 8.336 1 U 6.33e+04 0 e 0 32 35 0 40 2.628 8.337 1 U 6.39e+04 0 e 0 33 35 0 41 2.411 8.336 1 U 1.09e+05 0 e 0 34 35 0 42 4.508 2.608 1 U 1.21e+05 0 e 0 32 33 0 43 4.535 2.427 1 U 1.41e+05 0 e 0 32 34 0 44 2.633 2.424 1 U 3.46e+05 0 e 0 33 34 0 45 4.426 7.833 1 U 2.8e+06 0 e 0 36 39 0 46 2.888 7.798 1 U 5.31e+04 0 e 0 37 39 0 47 2.641 7.805 1 U -5.52e+04 0 e 0 38 39 0 48 4.406 2.905 1 U 1.45e+06 0 e 0 36 37 0 49 4.410 2.651 1 U 2.95e+05 0 e 0 36 38 0 50 2.900 2.655 1 U 7.42e+05 0 e 0 37 38 0 51 3.634 7.987 1 U 6.45e+04 0 e 0 41 43 0 52 3.571 7.986 1 U 3.95e+04 0 e 0 42 43 0 53 4.273 7.712 1 U 9.12e+04 0 e 0 63 66 0 54 3.608 7.711 1 U 1.64e+05 0 e 0 64 66 0 55 3.521 7.711 1 U 5.97e+04 0 e 0 65 66 0 56 4.567 8.160 1 U 6.72e+04 0 e 0 59 62 0 57 2.723 8.159 1 U 6.2e+04 0 e 0 60 62 0 58 2.526 8.159 1 U 8.54e+04 0 e 0 61 62 0 59 4.059 0.777 1 U 3.8e+06 0 e 0 91 94 0 60 1.913 0.778 1 U 2.68e+05 0 e 0 92 94 0 61 4.076 1.915 1 U 5.94e+04 0 e 0 91 92 0 62 4.083 7.942 1 U -4.86e+05 0 e 0 91 93 0 63 1.907 7.925 1 U 9.58e+04 0 e 0 92 93 0 64 0.783 7.923 1 U 1.2e+05 0 e 0 94 93 0 65 4.206 8.039 1 U -8.4e+05 0 e 0 95 98 0 66 2.085 8.029 1 U 6.87e+04 0 e 0 99 98 0 67 1.833 8.026 1 U 6.23e+05 0 e 0 96 98 0 68 1.743 8.028 1 U 6.46e+04 0 e 0 97 98 0 69 4.218 2.089 1 U 2.46e+04 0 e 0 95 99 0 70 4.221 1.833 1 U 8.86e+03 0 e 0 95 96 0 71 4.221 1.731 1 U -4.71e+04 0 e 0 95 97 0 72 2.088 1.847 1 U 2.74e+05 0 e 0 99 96 0 73 2.088 1.731 1 U 7.55e+04 0 e 0 99 97 0 74 1.844 1.725 1 U 4.73e+05 0 e 0 96 97 0 75 4.635 8.178 1 U 5.85e+04 0 e 0 116 119 0 76 2.579 8.175 1 U 3.09e+04 0 e 0 117 119 0 77 2.420 8.179 1 U 7e+04 0 e 0 118 119 0 78 4.643 2.568 1 U 3.81e+03 0 e 0 116 117 0 79 4.637 2.425 1 U 738 0 e 0 116 118 0 80 4.240 7.996 1 U 3.89e+07 0 e 0 75 76 0 81 1.209 8.015 1 U 3.02e+05 0 e 0 77 76 0 82 4.210 1.209 1 U 3.42e+05 0 e 0 75 77 0 83 4.189 7.939 1 U 1.09e+05 0 e 0 78 81 0 84 2.078 7.937 1 U 5.11e+04 0 e 0 82 81 0 85 1.837 7.922 1 U 1.39e+05 0 e 0 79 81 0 86 1.705 7.931 1 U 3.66e+05 0 e 0 80 81 0 87 4.185 2.075 1 U 8.62e+04 0 e 0 78 82 0 88 4.192 1.838 1 U 8.39e+04 0 e 0 78 79 0 89 4.187 1.712 1 U 9.32e+04 0 e 0 78 80 0 90 4.505 8.126 1 U 1.59e+06 0 e 0 83 86 0 91 2.625 8.119 1 U 4e+04 0 e 0 84 86 0 92 2.450 8.118 1 U 8.89e+04 0 e 0 85 86 0 93 4.548 2.644 1 U 1.24e+04 0 e 0 83 84 0 94 4.548 7.856 1 U 3.09e+04 0 e 0 87 90 0 95 3.010 7.844 1 U 7.49e+04 0 e 0 88 90 0 96 2.817 7.845 1 U 1.27e+06 0 e 0 89 90 0 97 1.792 7.993 1 U 2.24e+04 0 e 0 112 115 0 98 1.939 8.007 1 U 200 0 e 0 111 115 0 99 2.407 7.994 1 U 2.01e+04 0 e 0 114 115 0 100 2.464 7.993 1 U 1.85e+04 0 e 0 113 115 0 101 4.231 8.017 1 U 2.75e+06 0 e 0 44 45 0 102 1.485 8.025 1 U 5.31e+04 0 e 0 48 45 0 103 1.486 8.018 1 U 6.24e+05 0 e 0 46 45 0 104 1.211 8.017 1 U -5.65e+04 0 e 0 47 45 0 105 2.924 7.827 1 U 5.4e+04 0 e 0 50 52 0 106 2.645 7.815 1 U 2.65e+05 0 e 0 51 52 0 107 4.337 7.810 1 U -161 0 e 0 49 52 0 108 4.253 7.993 1 U -1.86e+07 0 e 0 40 43 0 109 3.101 8.027 1 U -2.79e+04 0 e 0 101 103 0 110 2.939 8.020 1 U 4.41e+04 0 e 0 102 103 0 111 4.542 8.024 1 U 192 0 e 0 100 103 0 112 2.477 1.918 1 U 3.86e+04 0 e 0 113 111 0 113 2.420 1.908 1 U 1.05e+05 0 e 0 114 111 0 114 2.470 1.807 1 U -2.5e+03 0 e 0 113 112 0 115 2.424 1.791 1 U 1.54e+05 0 e 0 114 112 0 116 4.325 7.997 1 U -1.75e+06 0 e 0 110 115 0 117 0.861 7.930 1 U 1.2e+04 0 e 0 57 55 0 118 0.816 7.934 1 U 2.69e+03 0 e 0 58 55 0 119 1.456 7.928 1 U 1.33e+05 0 e 0 56 55 0 120 1.548 7.921 1 U 5.06e+04 0 e 0 54 55 0 121 4.271 7.918 1 U -8.43e+06 0 e 0 53 55 0 122 4.230 8.009 1 U 2.13e+06 0 e 0 104 106 0 123 1.449 8.038 1 U 4.72e+04 0 e 0 107 106 0 124 1.562 8.039 1 U -1.03e+03 0 e 0 105 106 0 125 0.830 8.030 1 U -2.56e+04 0 e 0 108 106 0 126 0.795 8.030 1 U 1.31e+05 0 e 0 109 106 0 127 4.263 8.067 1 U -9.41e+07 0 e 0 67 68 0 128 4.241 7.996 1 U -9.57e+06 0 e 0 71 72 0 129 1.696 8.049 1 U 9.38e+05 0 e 0 69 68 0 130 1.702 7.999 1 U -9.5e+05 0 e 0 73 72 0 131 1.514 8.068 1 U 1.53e+05 0 e 0 70 68 0 132 1.497 7.997 1 U 1.98e+05 0 e 0 74 72 0 133 4.178 8.705 1 U 2.03e+05 0 e 0 1 7 0 134 3.224 8.704 1 U 7.67e+04 0 e 0 3 7 0 135 4.401 8.510 1 U 1.73e+05 0 e 0 4 11 0 136 3.693 8.511 1 U 3.79e+04 0 e 0 5 11 0 137 3.638 8.509 1 U 1.59e+04 0 e 0 6 11 0 138 4.311 8.165 1 U 2.98e+04 0 e 0 8 15 0 139 8.512 8.155 1 U 2.38e+04 0 e 0 11 15 0 140 4.312 8.067 1 U -3.16e+07 0 e 0 8 23 0 141 3.814 7.768 1 U 2.94e+05 0 e 0 13 18 0 142 3.744 7.775 1 U 2.06e+05 0 e 0 14 18 0 143 8.146 7.768 1 U 5.04e+04 0 e 0 15 18 0 144 7.763 8.068 1 U 2.71e+04 0 e 0 18 23 0 145 4.626 7.994 1 U 3.12e+05 0 e 0 20 26 0 146 2.829 7.988 1 U 1.22e+04 0 e 0 22 26 0 147 3.080 7.998 1 U -1.83e+03 0 e 0 21 26 0 148 8.006 8.030 1 U 8.56e+06 0 e 0 23 26 0 149 3.957 7.898 1 U -5.67e+04 0 e 0 25 31 0 150 4.298 7.896 1 U 3.95e+03 0 e 0 24 31 0 151 4.372 8.336 1 U 2.37e+05 0 e 0 28 35 0 152 3.689 8.336 1 U 4.78e+04 0 e 0 29 35 0 153 3.588 8.336 1 U 6.01e+03 0 e 0 30 35 0 154 8.339 7.907 1 U 4.89e+04 0 e 0 35 31 0 155 4.516 7.799 1 U 3.13e+04 0 e 0 32 39 0 156 2.638 7.796 1 U 4.76e+04 0 e 0 33 39 0 157 2.407 7.796 1 U 1.95e+04 0 e 0 34 39 0 158 8.336 7.798 1 U 8.28e+04 0 e 0 35 39 0 159 4.389 7.991 1 U 7.39e+06 0 e 0 36 43 0 160 2.870 7.979 1 U 3.73e+03 0 e 0 37 43 0 161 2.639 8.001 1 U 3.52e+05 0 e 0 38 43 0 162 4.237 8.031 1 U 2.56e+06 0 e 0 40 45 0 163 4.140 7.826 1 U 6.13e+04 0 e 0 44 52 0 164 1.490 7.826 1 U 1.31e+05 0 e 0 46 52 0 165 8.012 7.824 1 U 2.51e+04 0 e 0 45 52 0 166 7.770 7.974 1 U 3.48e+03 0 e 0 39 43 0 167 4.332 7.921 1 U 2.63e+06 0 e 0 49 55 0 168 2.935 7.925 1 U 1.35e+05 0 e 0 50 55 0 169 2.643 7.924 1 U 1.07e+05 0 e 0 51 55 0 170 4.276 8.161 1 U 3.74e+05 0 e 0 53 62 0 171 1.460 8.160 1 U 1.04e+05 0 e 0 56 62 0 172 4.566 7.711 1 U 2.1e+05 0 e 0 59 66 0 173 2.728 7.711 1 U 3.72e+04 0 e 0 60 66 0 174 2.521 7.710 1 U 2.49e+04 0 e 0 61 66 0 175 8.140 7.711 1 U 1.17e+05 0 e 0 62 66 0 176 8.169 7.931 1 U 3.32e+04 0 e 0 62 55 0 177 7.933 7.816 1 U -1.12e+07 0 e 0 55 52 0 178 4.276 8.067 1 U 1.25e+08 0 e 0 63 68 0 179 7.708 8.069 1 U 5.58e+04 0 e 0 66 68 0 180 4.244 8.039 1 U -2.96e+04 0 e 0 67 72 0 181 1.710 8.000 1 U 7.71e+05 0 e 0 69 72 0 182 4.238 7.998 1 U -2.49e+07 0 e 0 71 76 0 183 1.711 8.015 1 U 1.19e+06 0 e 0 73 76 0 184 1.208 7.938 1 U 8.08e+04 0 e 0 77 81 0 185 4.254 7.915 1 U 7.17e+06 0 e 0 75 81 0 186 8.006 8.030 1 U 8.56e+06 0 e 0 81 76 0 187 4.175 8.118 1 U 2.43e+05 0 e 0 78 86 0 188 1.834 8.118 1 U 4.23e+04 0 e 0 79 86 0 189 1.705 8.119 1 U 3.31e+04 0 e 0 80 86 0 190 7.915 8.112 1 U 2.61e+03 0 e 0 81 86 0 191 4.498 7.854 1 U 2.26e+05 0 e 0 83 90 0 192 2.632 7.869 1 U 6.52e+05 0 e 0 84 90 0 193 2.442 7.853 1 U 2.82e+04 0 e 0 85 90 0 194 7.855 8.118 1 U 1.07e+05 0 e 0 90 86 0 195 4.548 7.928 1 U 7.04e+05 0 e 0 87 93 0 196 2.996 7.915 1 U 1.56e+03 0 e 0 88 93 0 197 2.807 7.919 1 U 8.72e+03 0 e 0 89 93 0 198 7.917 7.858 1 U 4.55e+07 0 e 0 93 90 0 199 1.910 8.036 1 U -1.56e+06 0 e 0 92 98 0 200 4.073 8.021 1 U 6.13e+06 0 e 0 91 98 0 201 8.038 7.921 1 U 302 0 e 0 98 93 0 202 1.722 8.021 1 U -1.82e+06 0 e 0 97 103 0 203 1.841 8.035 1 U 7.31e+04 0 e 0 96 103 0 204 4.229 8.026 1 U -2.92e+06 0 e 0 95 103 0 205 3.101 8.015 1 U 8.28e+04 0 e 0 101 106 0 206 2.945 8.019 1 U 5.51e+05 0 e 0 102 106 0 207 4.537 8.032 1 U -3.97e+06 0 e 0 100 106 0 208 4.244 7.993 1 U 6.24e+06 0 e 0 104 115 0 209 1.431 7.987 1 U 8.66e+03 0 e 0 107 115 0 210 4.336 8.180 1 U 1.13e+05 0 e 0 110 119 0 211 1.933 8.175 1 U 1.21e+05 0 e 0 111 119 0 212 1.805 8.179 1 U 3.82e+04 0 e 0 112 119 0 213 4.623 7.547 1 U 1.11e+05 0 e 0 116 122 0 214 2.418 7.545 1 U 1.12e+04 0 e 0 118 122 0 215 2.583 7.545 1 U 1.26e+04 0 e 0 117 122 0 216 8.173 7.547 1 U 3.11e+04 0 e 0 119 122 0 217 2.923 2.636 1 U 5.44e+04 0 e 0 50 51 0 218 4.364 2.919 1 U 626 0 e 0 49 50 0 219 4.372 2.648 1 U 1.22e+03 0 e 0 49 51 0 220 4.569 2.704 1 U 1.58e+05 0 e 0 59 60 0 221 4.570 2.549 1 U 6.8e+05 0 e 0 59 61 0 222 4.290 1.446 1 U 6.78e+04 0 e 0 53 56 0 223 4.288 1.552 1 U -7.16e+05 0 e 0 53 54 0 224 4.288 0.859 1 U 1.38e+04 0 e 0 53 57 0 225 4.290 0.809 1 U 9.48e+04 0 e 0 53 58 0 226 4.233 1.211 1 U -6.11e+04 0 e 0 44 47 0 227 4.222 1.484 1 U -5.22e+05 0 e 0 44 46 0 228 4.242 1.482 1 U -1.68e+06 0 e 0 44 48 0 229 4.241 1.512 1 U 1.05e+06 0 e 0 67 70 0 230 4.242 1.729 1 U 7.84e+04 0 e 0 67 69 0 231 4.237 1.484 1 U 2.12e+06 0 e 0 71 74 0 232 4.241 1.701 1 U 5.27e+04 0 e 0 71 73 0 233 4.548 2.991 1 U 364 0 e 0 87 88 0 234 4.547 2.819 1 U 5.73e+04 0 e 0 87 89 0 235 4.530 3.113 1 U 5.36e+05 0 e 0 100 101 0 236 4.528 2.935 1 U 1.36e+06 0 e 0 100 102 0 237 4.323 1.931 1 U 1.68e+04 0 e 0 110 111 0 238 4.327 1.802 1 U 6.41e+04 0 e 0 110 112 0 239 4.233 1.545 1 U 95.8 0 e 0 104 105 0 240 4.247 1.458 1 U 1.13e+05 0 e 0 104 107 0 241 4.236 0.864 1 U 1.78e+04 0 e 0 104 108 0 242 4.234 0.818 1 U 8.44e+04 0 e 0 104 109 0 243 7.980 7.817 1 U 3.32e+03 0 e 0 43 52 0 244 4.243 7.825 1 U 9.66e+05 0 e 0 40 52 0 245 4.243 7.930 1 U 7.7e+05 0 e 0 40 55 0 246 4.239 1.441 1 U -1.94e+04 0 e 0 40 56 0 247 4.225 7.938 1 U 2.16e+05 0 e 0 44 55 0 248 8.006 8.030 1 U 8.56e+06 0 e 0 45 55 0 249 4.248 8.152 1 U 2.42e+04 0 e 0 44 62 0 250 4.246 2.712 1 U 1.29e+04 0 e 0 44 60 0 251 4.217 2.544 1 U 2.66e+04 0 e 0 44 61 0 252 4.360 8.149 1 U 621 0 e 0 49 62 0 253 7.799 8.167 1 U 7.8e+05 0 e 0 52 62 0 254 4.251 7.913 1 U 2.57e+05 0 e 0 71 81 0 255 8.011 7.923 1 U 1.43e+07 0 e 0 72 81 0 256 8.006 8.030 1 U 8.56e+06 0 e 0 72 68 0 257 8.006 8.030 1 U 8.56e+06 0 e 0 76 72 0 258 8.006 8.030 1 U 8.56e+06 0 e 0 43 45 0 259 4.506 7.931 1 U -8.32e+05 0 e 0 83 93 0 260 7.903 8.122 1 U 3.44e+04 0 e 0 93 86 0 261 8.006 8.030 1 U 8.56e+06 0 e 0 103 98 0 262 8.006 8.030 1 U 8.56e+06 0 e 0 103 106 0 263 8.006 8.030 1 U 8.56e+06 0 e 0 106 115 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' 6132.234 Hz . . . 4.76 . . 35037 1 2 . . H 1 H . aliased 6132.234 Hz . . . 4.76 . . 35037 1 stop_ save_