######################### # 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 52413 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name NOESY_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 #INAME 1 1H #INAME 2 1H 1 3.167 4.238 2 U 3.062e+05 0.00e+00 m 0 6 4 0 2 3.167 7.322 2 U 2.669e+05 0.00e+00 m 0 6 16 0 3 8.500 8.711 2 U 6.443e+04 0.00e+00 m 0 39 25 0 4 4.777 8.715 2 U 1.132e+05 0.00e+00 m 0 27 25 0 5 4.251 8.712 2 U 5.217e+05 0.00e+00 m 0 4 25 0 6 3.174 8.712 2 U 1.363e+05 0.00e+00 m 0 6 25 0 7 2.764 8.711 2 U 1.548e+05 0.00e+00 m 0 29 25 0 8 2.656 8.712 2 U 1.623e+05 0.00e+00 m 0 30 25 0 9 6.885 7.580 2 U 3.073e+06 0.00e+00 m 0 35 34 0 10 2.761 7.580 2 U 1.125e+05 0.00e+00 m 0 29 34 0 11 2.664 7.581 2 U 1.051e+05 0.00e+00 m 0 30 34 0 12 2.769 6.883 2 U 6.907e+04 0.00e+00 m 0 29 35 0 13 2.664 6.885 2 U 4.879e+04 0.00e+00 m 0 30 35 0 14 8.480 8.500 2 U 3.659e+06 0.00e+00 m 0 65 39 0 15 8.170 8.500 2 U 6.255e+04 0.00e+00 m 0 72 39 0 16 7.982 8.500 2 U 4.182e+04 0.00e+00 m 0 79 39 0 17 7.295 8.502 2 U 4.844e+04 0.00e+00 m 0 55 39 0 18 6.984 8.498 2 U 1.583e+04 0.00e+00 m 0 91 39 0 19 4.777 8.501 2 U 5.113e+05 0.00e+00 m 0 27 39 0 20 4.245 8.499 2 U 3.604e+05 0.00e+00 m 0 41 39 0 21 3.172 8.499 2 U 6.295e+04 0.00e+00 m 0 51 39 0 22 3.172 8.499 2 U 6.295e+04 0.00e+00 m 0 52 39 0 23 2.768 8.500 2 U 9.045e+04 0.00e+00 m 0 29 39 0 24 2.652 8.501 2 U 9.654e+04 0.00e+00 m 0 30 39 0 25 1.876 8.500 2 U 1.757e+05 0.00e+00 m 0 44 39 0 26 1.766 8.501 2 U 2.341e+05 0.00e+00 m 0 43 39 0 27 1.629 8.500 2 U 2.111e+05 0.00e+00 m 0 47 39 0 28 3.177 4.249 2 U 4.074e+05 0.00e+00 m 0 51 41 0 29 3.177 4.249 2 U 4.074e+05 0.00e+00 m 0 52 41 0 30 2.667 4.251 2 U 2.184e+04 0.00e+00 m 0 30 41 0 31 2.762 4.250 2 U 3.938e+04 0.00e+00 m 0 29 41 0 32 1.876 4.238 2 U 2.218e+05 0.00e+00 m 0 44 41 0 33 1.766 4.238 2 U 1.707e+05 0.00e+00 m 0 43 41 0 34 1.632 4.239 2 U 1.642e+05 0.00e+00 m 0 47 41 0 35 1.873 3.177 2 U 1.284e+05 0.00e+00 m 0 44 51 0 36 1.769 3.175 2 U 1.351e+05 0.00e+00 m 0 43 51 0 37 1.626 3.175 2 U 3.542e+05 0.00e+00 m 0 47 51 0 38 1.873 3.177 2 U 1.284e+05 0.00e+00 m 0 44 52 0 39 1.769 3.175 2 U 1.351e+05 0.00e+00 m 0 43 52 0 40 1.626 3.175 2 U 3.542e+05 0.00e+00 m 0 47 52 0 41 3.180 7.322 2 U 2.815e+05 0.00e+00 m 0 51 55 0 42 3.180 7.322 2 U 2.815e+05 0.00e+00 m 0 52 55 0 43 4.247 7.322 2 U 1.886e+04 0.00e+00 m 0 41 55 0 44 1.894 7.323 2 U 5.792e+04 0.00e+00 m 0 44 55 0 45 1.770 7.321 2 U 4.325e+04 0.00e+00 m 0 43 55 0 46 1.627 7.323 2 U 1.658e+05 0.00e+00 m 0 47 55 0 47 8.171 8.480 2 U 2.126e+05 0.00e+00 m 0 72 65 0 48 7.990 8.479 2 U 2.230e+04 0.00e+00 m 0 79 65 0 49 6.985 8.483 2 U 1.320e+04 0.00e+00 m 0 91 65 0 50 4.788 8.481 2 U 7.816e+04 0.00e+00 m 0 27 65 0 51 4.246 8.479 2 U 4.746e+05 0.00e+00 m 0 41 65 0 52 3.896 8.481 2 U 9.147e+05 0.00e+00 m 0 67 65 0 53 3.169 8.480 2 U 4.028e+04 0.00e+00 m 0 51 65 0 54 3.169 8.480 2 U 4.028e+04 0.00e+00 m 0 52 65 0 55 2.658 8.479 2 U 2.164e+04 0.00e+00 m 0 30 65 0 56 2.784 8.479 2 U 3.096e+04 0.00e+00 m 0 29 65 0 57 1.880 8.481 2 U 9.557e+04 0.00e+00 m 0 44 65 0 58 1.770 8.481 2 U 7.860e+04 0.00e+00 m 0 43 65 0 59 1.631 8.480 2 U 9.363e+04 0.00e+00 m 0 47 65 0 60 7.983 8.171 2 U 3.053e+05 0.00e+00 m 0 79 72 0 61 6.972 8.170 2 U 2.923e+04 0.00e+00 m 0 91 72 0 62 6.972 8.170 2 U 2.923e+04 0.00e+00 m 0 98 72 0 63 4.394 8.170 2 U 3.083e+04 0.00e+00 m 0 81 72 0 64 4.248 8.169 2 U 7.842e+04 0.00e+00 m 0 41 72 0 65 3.833 8.171 2 U 9.749e+05 0.00e+00 m 0 74 72 0 66 3.901 8.170 2 U 5.218e+05 0.00e+00 m 0 67 72 0 67 2.794 8.171 2 U 6.428e+04 0.00e+00 m 0 83 72 0 68 1.879 8.170 2 U 1.083e+04 0.00e+00 m 0 44 72 0 69 1.770 8.170 2 U 2.223e+04 0.00e+00 m 0 43 72 0 70 6.977 7.985 2 U 2.017e+05 0.00e+00 m 0 91 79 0 71 6.977 7.985 2 U 2.017e+05 0.00e+00 m 0 98 79 0 72 6.741 7.985 2 U 2.389e+04 0.00e+00 m 0 93 79 0 73 4.663 7.986 2 U 1.717e+04 0.00e+00 m 0 104 79 0 74 4.393 7.986 2 U 2.488e+05 0.00e+00 m 0 81 79 0 75 4.253 7.986 2 U 2.513e+04 0.00e+00 m 0 41 79 0 76 3.901 7.985 2 U 1.127e+05 0.00e+00 m 0 67 79 0 77 3.833 7.986 2 U 4.689e+05 0.00e+00 m 0 74 79 0 78 2.803 7.986 2 U 6.472e+05 0.00e+00 m 0 83 79 0 79 2.804 4.391 2 U 2.220e+05 0.00e+00 m 0 83 81 0 80 6.744 6.975 2 U 2.400e+06 0.00e+00 m 0 93 91 0 81 4.394 6.976 2 U 2.615e+05 0.00e+00 m 0 81 91 0 82 4.248 6.977 2 U 3.104e+04 0.00e+00 m 0 41 91 0 83 3.838 6.976 2 U 6.011e+04 0.00e+00 m 0 74 91 0 84 2.805 6.977 2 U 6.324e+05 0.00e+00 m 0 83 91 0 85 2.956 6.977 2 U 1.803e+04 0.00e+00 m 0 121 91 0 86 3.153 6.976 2 U 1.299e+04 0.00e+00 m 0 120 91 0 87 4.504 6.744 2 U 4.655e+04 0.00e+00 m 0 118 93 0 88 4.390 6.744 2 U 7.000e+04 0.00e+00 m 0 81 93 0 89 2.803 6.744 2 U 1.713e+05 0.00e+00 m 0 83 93 0 90 6.744 6.975 2 U 2.400e+06 0.00e+00 m 0 93 98 0 91 4.394 6.976 2 U 2.615e+05 0.00e+00 m 0 81 98 0 92 4.248 6.977 2 U 3.104e+04 0.00e+00 m 0 41 98 0 93 3.838 6.976 2 U 6.011e+04 0.00e+00 m 0 74 98 0 94 2.805 6.977 2 U 6.324e+05 0.00e+00 m 0 83 98 0 95 2.956 6.977 2 U 1.803e+04 0.00e+00 m 0 121 98 0 96 3.153 6.976 2 U 1.299e+04 0.00e+00 m 0 120 98 0 97 8.165 8.289 2 U 1.693e+05 0.00e+00 m 0 72 102 0 98 8.121 8.289 2 U 2.856e+05 0.00e+00 m 0 116 102 0 99 7.987 8.289 2 U 1.137e+05 0.00e+00 m 0 79 102 0 100 7.514 8.288 2 U 3.009e+04 0.00e+00 m 0 111 102 0 101 6.980 8.289 2 U 8.178e+04 0.00e+00 m 0 91 102 0 102 6.980 8.289 2 U 8.178e+04 0.00e+00 m 0 98 102 0 103 6.816 8.289 2 U 1.573e+04 0.00e+00 m 0 112 102 0 104 6.744 8.289 2 U 8.375e+03 0.00e+00 m 0 93 102 0 105 4.664 8.289 2 U 2.611e+05 0.00e+00 m 0 104 102 0 106 4.393 8.289 2 U 8.428e+05 0.00e+00 m 0 81 102 0 107 3.832 8.291 2 U 4.040e+05 0.00e+00 m 0 74 102 0 108 3.151 8.289 2 U 1.676e+04 0.00e+00 m 0 120 102 0 109 2.955 8.289 2 U 2.184e+04 0.00e+00 m 0 121 102 0 110 2.801 8.289 2 U 2.544e+05 0.00e+00 m 0 83 102 0 111 2.704 8.289 2 U 2.223e+05 0.00e+00 m 0 106 102 0 112 2.563 8.289 2 U 2.218e+05 0.00e+00 m 0 107 102 0 113 6.819 7.514 2 U 3.151e+06 0.00e+00 m 0 112 111 0 114 4.658 7.511 2 U 3.539e+04 0.00e+00 m 0 104 111 0 115 2.708 7.515 2 U 1.231e+05 0.00e+00 m 0 106 111 0 116 2.564 7.514 2 U 1.490e+05 0.00e+00 m 0 107 111 0 117 2.705 6.820 2 U 7.166e+04 0.00e+00 m 0 106 112 0 118 2.563 6.818 2 U 8.180e+04 0.00e+00 m 0 107 112 0 119 8.063 8.118 2 U 9.395e+05 0.00e+00 m 0 146 116 0 120 7.990 8.117 2 U 5.221e+04 0.00e+00 m 0 79 116 0 121 6.976 8.119 2 U 1.665e+04 0.00e+00 m 0 91 116 0 122 6.976 8.119 2 U 1.665e+04 0.00e+00 m 0 98 116 0 123 6.742 8.119 2 U 4.360e+03 0.00e+00 m 0 93 116 0 124 4.664 8.118 2 U 7.269e+05 0.00e+00 m 0 104 116 0 125 4.498 8.118 2 U 2.852e+05 0.00e+00 m 0 118 116 0 126 4.393 8.118 2 U 2.852e+04 0.00e+00 m 0 81 116 0 127 3.154 8.118 2 U 2.298e+05 0.00e+00 m 0 120 116 0 128 2.962 8.119 2 U 3.298e+05 0.00e+00 m 0 121 116 0 129 2.802 8.118 2 U 5.156e+04 0.00e+00 m 0 83 116 0 130 2.708 8.119 2 U 8.192e+04 0.00e+00 m 0 106 116 0 131 2.562 8.118 2 U 9.129e+04 0.00e+00 m 0 107 116 0 132 3.147 4.498 2 U 2.531e+04 0.00e+00 m 0 120 118 0 133 2.967 4.498 2 U 2.649e+04 0.00e+00 m 0 121 118 0 134 4.664 7.239 2 U 2.490e+04 0.00e+00 m 0 104 128 0 135 4.497 7.239 2 U 1.660e+05 0.00e+00 m 0 118 128 0 136 4.249 7.238 2 U 2.026e+05 0.00e+00 m 0 41 128 0 137 3.154 7.240 2 U 6.283e+05 0.00e+00 m 0 120 128 0 138 2.961 7.239 2 U 1.573e+05 0.00e+00 m 0 121 128 0 139 2.802 7.239 2 U 6.079e+04 0.00e+00 m 0 83 128 0 140 1.880 7.238 2 U 2.883e+04 0.00e+00 m 0 44 128 0 141 1.765 7.239 2 U 1.630e+04 0.00e+00 m 0 43 128 0 142 1.630 7.239 2 U 8.167e+04 0.00e+00 m 0 47 128 0 143 4.650 7.285 2 U 2.968e+04 0.00e+00 m 0 104 130 0 144 4.493 7.287 2 U 7.249e+04 0.00e+00 m 0 118 130 0 145 3.154 7.293 2 U 1.776e+05 0.00e+00 m 0 120 130 0 146 2.964 7.293 2 U 3.922e+04 0.00e+00 m 0 121 130 0 147 2.804 7.293 2 U 8.159e+04 0.00e+00 m 0 83 130 0 148 4.650 7.285 2 U 2.968e+04 0.00e+00 m 0 104 134 0 149 4.493 7.287 2 U 7.249e+04 0.00e+00 m 0 118 134 0 150 3.154 7.293 2 U 1.776e+05 0.00e+00 m 0 120 134 0 151 2.964 7.293 2 U 3.922e+04 0.00e+00 m 0 121 134 0 152 2.804 7.293 2 U 8.159e+04 0.00e+00 m 0 83 134 0 153 4.664 7.239 2 U 2.490e+04 0.00e+00 m 0 104 136 0 154 4.497 7.239 2 U 1.660e+05 0.00e+00 m 0 118 136 0 155 4.249 7.238 2 U 2.026e+05 0.00e+00 m 0 41 136 0 156 3.154 7.240 2 U 6.283e+05 0.00e+00 m 0 120 136 0 157 2.961 7.239 2 U 1.573e+05 0.00e+00 m 0 121 136 0 158 2.802 7.239 2 U 6.079e+04 0.00e+00 m 0 83 136 0 159 1.880 7.238 2 U 2.883e+04 0.00e+00 m 0 44 136 0 160 1.765 7.239 2 U 1.630e+04 0.00e+00 m 0 43 136 0 161 1.630 7.239 2 U 8.167e+04 0.00e+00 m 0 47 136 0 162 8.295 8.400 2 U 3.247e+04 0.00e+00 m 0 171 139 0 163 8.285 8.400 2 U 6.034e+04 0.00e+00 m 0 102 139 0 164 8.124 8.400 2 U 2.360e+05 0.00e+00 m 0 116 139 0 165 8.064 8.401 2 U 2.622e+05 0.00e+00 m 0 146 139 0 166 4.658 8.400 2 U 5.437e+04 0.00e+00 m 0 104 139 0 167 4.499 8.401 2 U 4.641e+05 0.00e+00 m 0 118 139 0 168 4.298 8.399 2 U 2.381e+04 0.00e+00 m 0 148 139 0 169 4.390 8.399 2 U 3.321e+03 0.00e+00 m 0 81 139 0 170 3.921 8.401 2 U 4.622e+05 0.00e+00 m 0 141 139 0 171 3.849 8.401 2 U 4.949e+05 0.00e+00 m 0 142 139 0 172 3.154 8.401 2 U 1.107e+05 0.00e+00 m 0 120 139 0 173 2.963 8.401 2 U 1.014e+05 0.00e+00 m 0 121 139 0 174 2.565 8.399 2 U 2.125e+04 0.00e+00 m 0 107 139 0 175 2.706 8.400 2 U 2.018e+04 0.00e+00 m 0 106 139 0 176 1.725 8.398 2 U 1.517e+04 0.00e+00 m 0 158 139 0 177 3.836 3.918 2 U 1.803e+06 0.00e+00 m 0 142 141 0 178 4.659 8.065 2 U 3.201e+04 0.00e+00 m 0 104 146 0 179 4.499 8.064 2 U 1.407e+05 0.00e+00 m 0 118 146 0 180 4.305 8.063 2 U 2.271e+05 0.00e+00 m 0 148 146 0 181 3.921 8.061 2 U 3.086e+05 0.00e+00 m 0 141 146 0 182 3.848 8.061 2 U 3.438e+05 0.00e+00 m 0 142 146 0 183 3.833 8.060 2 U 3.246e+05 0.00e+00 m 0 74 146 0 184 2.962 8.061 2 U 2.347e+04 0.00e+00 m 0 162 146 0 185 2.704 8.060 2 U 2.314e+04 0.00e+00 m 0 106 146 0 186 2.563 8.059 2 U 1.949e+04 0.00e+00 m 0 107 146 0 187 1.820 8.063 2 U 1.600e+05 0.00e+00 m 0 150 146 0 188 1.730 8.062 2 U 2.952e+05 0.00e+00 m 0 158 146 0 189 1.697 8.061 2 U 2.167e+05 0.00e+00 m 0 204 146 0 190 1.644 8.060 2 U 3.274e+04 0.00e+00 m 0 159 146 0 191 1.394 8.060 2 U 1.092e+05 0.00e+00 m 0 154 146 0 192 1.816 4.298 2 U 2.184e+05 0.00e+00 m 0 150 148 0 193 1.733 4.298 2 U 1.584e+05 0.00e+00 m 0 158 148 0 194 1.391 4.299 2 U 6.382e+04 0.00e+00 m 0 154 148 0 195 1.644 2.954 2 U 1.279e+03 0.00e+00 m 0 159 162 0 196 8.079 8.295 2 U 4.619e+05 0.00e+00 m 0 181 171 0 197 8.064 8.295 2 U 4.318e+05 0.00e+00 m 0 146 171 0 198 4.446 8.295 2 U 4.385e+05 0.00e+00 m 0 173 171 0 199 4.304 8.295 2 U 4.761e+05 0.00e+00 m 0 148 171 0 200 4.290 8.295 2 U 4.398e+05 0.00e+00 m 0 201 171 0 201 3.921 8.295 2 U 2.984e+04 0.00e+00 m 0 141 171 0 202 3.848 8.295 2 U 3.560e+05 0.00e+00 m 0 142 171 0 203 3.833 8.295 2 U 3.951e+05 0.00e+00 m 0 175 171 0 204 2.956 8.297 2 U 2.787e+04 0.00e+00 m 0 162 171 0 205 1.820 8.296 2 U 1.074e+05 0.00e+00 m 0 150 171 0 206 1.730 8.296 2 U 8.044e+04 0.00e+00 m 0 158 171 0 207 1.644 8.295 2 U 3.129e+04 0.00e+00 m 0 159 171 0 208 1.394 8.295 2 U 2.536e+04 0.00e+00 m 0 154 171 0 209 3.830 4.436 2 U 6.351e+04 0.00e+00 m 0 175 173 0 210 8.061 8.076 2 U 6.295e+06 0.00e+00 m 0 146 181 0 211 4.444 8.076 2 U 3.606e+05 0.00e+00 m 0 173 181 0 212 4.306 8.076 2 U 1.705e+05 0.00e+00 m 0 148 181 0 213 4.108 8.076 2 U 1.259e+05 0.00e+00 m 0 183 181 0 214 3.833 8.076 2 U 2.927e+05 0.00e+00 m 0 175 181 0 215 2.039 8.076 2 U 1.469e+05 0.00e+00 m 0 185 181 0 216 1.730 8.076 2 U 1.988e+05 0.00e+00 m 0 158 181 0 217 1.698 8.076 2 U 1.549e+05 0.00e+00 m 0 204 181 0 218 0.870 8.076 2 U 1.746e+05 0.00e+00 m 0 189 181 0 219 0.840 8.076 2 U 1.495e+05 0.00e+00 m 0 193 181 0 220 2.039 4.106 2 U 2.073e+05 0.00e+00 m 0 185 183 0 221 0.870 4.106 2 U 2.492e+05 0.00e+00 m 0 189 183 0 222 0.840 4.105 2 U 2.737e+05 0.00e+00 m 0 193 183 0 223 0.870 2.031 2 U 1.864e+05 0.00e+00 m 0 189 185 0 224 0.839 2.031 2 U 2.067e+05 0.00e+00 m 0 193 185 0 225 4.444 8.274 2 U 1.671e+05 0.00e+00 m 0 173 199 0 226 8.076 8.274 2 U 2.387e+05 0.00e+00 m 0 181 199 0 227 8.192 8.274 2 U 7.215e+04 0.00e+00 m 0 225 199 0 228 4.306 8.274 2 U 1.940e+05 0.00e+00 m 0 148 199 0 229 4.292 8.274 2 U 1.978e+05 0.00e+00 m 0 201 199 0 230 4.108 8.273 2 U 4.485e+05 0.00e+00 m 0 183 199 0 231 2.038 8.274 2 U 7.656e+04 0.00e+00 m 0 185 199 0 232 1.800 8.274 2 U 8.136e+04 0.00e+00 m 0 203 199 0 233 1.697 8.274 2 U 1.533e+05 0.00e+00 m 0 204 199 0 234 1.584 8.274 2 U 7.245e+04 0.00e+00 m 0 207 199 0 235 0.870 8.273 2 U 7.709e+04 0.00e+00 m 0 189 199 0 236 0.841 8.273 2 U 7.597e+04 0.00e+00 m 0 193 199 0 237 1.575 4.291 2 U 5.833e+04 0.00e+00 m 0 207 201 0 238 0.869 4.290 2 U 8.981e+03 0.00e+00 m 0 189 201 0 239 0.840 4.290 2 U 1.239e+04 0.00e+00 m 0 193 201 0 240 1.796 3.152 2 U 6.121e+04 0.00e+00 m 0 203 211 0 241 1.698 3.152 2 U 5.700e+04 0.00e+00 m 0 204 211 0 242 1.577 3.151 2 U 1.947e+05 0.00e+00 m 0 207 211 0 243 1.796 3.152 2 U 6.121e+04 0.00e+00 m 0 203 212 0 244 1.698 3.152 2 U 5.700e+04 0.00e+00 m 0 204 212 0 245 1.577 3.151 2 U 1.947e+05 0.00e+00 m 0 207 212 0 246 8.076 8.191 2 U 1.712e+04 0.00e+00 m 0 181 225 0 247 4.483 8.191 2 U 6.582e+04 0.00e+00 m 0 227 225 0 248 4.291 8.190 2 U 3.928e+05 0.00e+00 m 0 201 225 0 249 4.109 8.189 2 U 1.005e+04 0.00e+00 m 0 183 225 0 250 3.218 8.191 2 U 4.048e+04 0.00e+00 m 0 229 225 0 251 3.076 8.190 2 U 7.683e+04 0.00e+00 m 0 230 225 0 252 1.799 8.191 2 U 4.981e+04 0.00e+00 m 0 203 225 0 253 1.697 8.190 2 U 4.312e+04 0.00e+00 m 0 204 225 0 254 1.584 8.189 2 U 2.190e+04 0.00e+00 m 0 207 225 0 255 3.224 4.475 2 U 3.124e+04 0.00e+00 m 0 229 227 0 256 3.075 4.475 2 U 3.122e+04 0.00e+00 m 0 230 227 0 257 3.080 7.226 2 U 1.047e+05 0.00e+00 m 0 230 238 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' 6002.4 Hz . . . . . . 52413 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52413 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 52413 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name TOCSY_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-H TOCSY' _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 #INAME 1 1H #INAME 2 1H 1 8.714 8.714 1 U 1.417e+06 0.00e+00 m 0 25 25 0 2 4.794 8.714 1 U 6.921e+05 0.00e+00 m 0 27 25 0 3 2.762 8.714 1 U 9.013e+05 0.00e+00 m 0 29 25 0 4 2.657 8.714 1 U 9.761e+05 0.00e+00 m 0 30 25 0 5 6.888 7.579 1 U 1.649e+06 0.00e+00 m 0 35 34 0 6 7.579 7.579 1 U 5.712e+06 0.00e+00 m 0 34 34 0 7 6.885 6.885 1 U 6.755e+06 0.00e+00 m 0 35 35 0 8 8.504 8.504 1 U 2.986e+06 0.00e+00 m 0 39 39 0 9 4.241 8.503 1 U 2.152e+06 0.00e+00 m 0 41 39 0 10 1.877 8.503 1 U 2.248e+05 0.00e+00 m 0 44 39 0 11 1.766 8.503 1 U 3.122e+05 0.00e+00 m 0 43 39 0 12 1.628 8.503 1 U 4.583e+05 0.00e+00 m 0 47 39 0 13 3.181 8.501 1 U 8.311e+04 0.00e+00 m 0 51 39 0 14 3.181 8.501 1 U 8.311e+04 0.00e+00 m 0 52 39 0 15 3.182 4.250 1 U 1.255e+05 0.00e+00 m 0 51 41 0 16 3.182 4.250 1 U 1.255e+05 0.00e+00 m 0 52 41 0 17 1.877 4.242 1 U 6.444e+04 0.00e+00 m 0 44 41 0 18 1.767 4.242 1 U 8.056e+04 0.00e+00 m 0 43 41 0 19 1.636 4.242 1 U 9.624e+04 0.00e+00 m 0 47 41 0 20 1.631 1.766 1 U 6.299e+05 0.00e+00 m 0 47 43 0 21 1.771 1.875 1 U 2.386e+05 0.00e+00 m 0 43 44 0 22 1.636 1.871 1 U 6.598e+05 0.00e+00 m 0 47 44 0 23 1.875 3.179 1 U 5.366e+05 0.00e+00 m 0 44 51 0 24 1.767 3.179 1 U 5.313e+05 0.00e+00 m 0 43 51 0 25 1.628 3.178 1 U 9.703e+05 0.00e+00 m 0 47 51 0 26 1.875 3.179 1 U 5.366e+05 0.00e+00 m 0 44 52 0 27 1.767 3.179 1 U 5.313e+05 0.00e+00 m 0 43 52 0 28 1.628 3.178 1 U 9.703e+05 0.00e+00 m 0 47 52 0 29 4.239 7.316 1 U 4.440e+04 0.00e+00 m 0 41 55 0 30 3.178 7.318 1 U 1.328e+06 0.00e+00 m 0 51 55 0 31 3.178 7.318 1 U 1.328e+06 0.00e+00 m 0 52 55 0 32 1.875 7.317 1 U 2.206e+05 0.00e+00 m 0 44 55 0 33 1.765 7.317 1 U 2.241e+05 0.00e+00 m 0 43 55 0 34 1.627 7.316 1 U 3.691e+05 0.00e+00 m 0 47 55 0 35 8.476 8.476 1 U 1.954e+06 0.00e+00 m 0 65 65 0 36 3.899 8.477 1 U 2.191e+06 0.00e+00 m 0 67 65 0 37 8.171 8.170 1 U 3.170e+06 0.00e+00 m 0 72 72 0 38 3.827 8.169 1 U 2.924e+06 0.00e+00 m 0 74 72 0 39 7.987 7.987 1 U 1.863e+06 0.00e+00 m 0 79 79 0 40 4.394 7.987 1 U 1.456e+06 0.00e+00 m 0 81 79 0 41 2.805 7.987 1 U 1.586e+06 0.00e+00 m 0 83 79 0 42 2.804 4.391 1 U 2.529e+04 0.00e+00 m 0 83 81 0 43 6.744 6.978 1 U 2.612e+06 0.00e+00 m 0 93 91 0 44 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 91 91 0 45 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 98 91 0 46 6.744 6.744 1 U 1.387e+07 0.00e+00 m 0 96 93 0 47 6.744 6.978 1 U 2.612e+06 0.00e+00 m 0 93 98 0 48 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 91 98 0 49 6.977 6.977 1 U 1.521e+07 0.00e+00 m 0 98 98 0 50 4.658 8.287 1 U 8.868e+05 0.00e+00 m 0 104 102 0 51 2.704 8.287 1 U 1.002e+06 0.00e+00 m 0 106 102 0 52 2.563 8.287 1 U 1.118e+06 0.00e+00 m 0 107 102 0 53 6.819 7.511 1 U 1.469e+06 0.00e+00 m 0 112 111 0 54 7.512 7.512 1 U 4.986e+06 0.00e+00 m 0 111 111 0 55 6.818 6.818 1 U 6.018e+06 0.00e+00 m 0 112 112 0 56 4.496 8.116 1 U 1.094e+06 0.00e+00 m 0 118 116 0 57 3.151 8.115 1 U 6.310e+05 0.00e+00 m 0 120 116 0 58 2.961 8.115 1 U 7.642e+05 0.00e+00 m 0 121 116 0 59 3.148 4.496 1 U 2.760e+02 0.00e+00 m 0 120 118 0 60 2.958 4.499 1 U 1.155e+04 0.00e+00 m 0 121 118 0 61 4.480 7.228 1 U 1.200e+05 0.00e+00 m 0 118 128 0 62 4.480 7.228 1 U 1.200e+05 0.00e+00 m 0 118 136 0 63 3.917 8.396 1 U 9.900e+05 0.00e+00 m 0 141 139 0 64 3.845 8.396 1 U 9.568e+05 0.00e+00 m 0 142 139 0 65 3.839 3.916 1 U 7.515e+05 0.00e+00 m 0 142 142 0 66 4.303 8.064 1 U 2.224e+06 0.00e+00 m 0 148 146 0 67 2.959 8.064 1 U 6.633e+04 0.00e+00 m 0 162 146 0 68 1.827 8.064 1 U 3.628e+05 0.00e+00 m 0 150 146 0 69 1.731 8.064 1 U 5.167e+05 0.00e+00 m 0 158 146 0 70 1.649 8.064 1 U 4.280e+05 0.00e+00 m 0 159 146 0 71 1.394 8.064 1 U 3.657e+05 0.00e+00 m 0 154 146 0 72 1.813 4.297 1 U 1.140e+05 0.00e+00 m 0 150 148 0 73 1.715 4.296 1 U 1.009e+05 0.00e+00 m 0 158 148 0 74 1.404 4.301 1 U 4.954e+04 0.00e+00 m 0 154 148 0 75 2.958 4.303 1 U 2.966e+04 0.00e+00 m 0 162 148 0 76 1.412 1.830 1 U 4.591e+05 0.00e+00 m 0 154 150 0 77 1.648 1.826 1 U 7.275e+05 0.00e+00 m 0 159 150 0 78 1.397 1.728 1 U 3.707e+05 0.00e+00 m 0 154 158 0 79 1.644 1.732 1 U 8.415e+05 0.00e+00 m 0 159 158 0 80 1.400 1.650 1 U 1.032e+06 0.00e+00 m 0 154 159 0 81 1.650 2.957 1 U 1.263e+06 0.00e+00 m 0 159 162 0 82 1.400 2.956 1 U 5.251e+05 0.00e+00 m 0 154 162 0 83 1.730 2.956 1 U 4.852e+05 0.00e+00 m 0 158 162 0 84 1.828 2.956 1 U 4.715e+05 0.00e+00 m 0 150 162 0 85 2.958 7.533 1 U 8.597e+05 0.00e+00 m 0 162 166 0 86 7.533 7.533 1 U 1.383e+06 0.00e+00 m 0 167 166 0 87 4.300 7.534 1 U 1.049e+04 0.00e+00 m 0 148 166 0 88 1.827 7.532 1 U 1.155e+05 0.00e+00 m 0 150 166 0 89 1.728 7.533 1 U 1.217e+05 0.00e+00 m 0 158 166 0 90 1.650 7.533 1 U 5.172e+05 0.00e+00 m 0 159 166 0 91 1.398 7.533 1 U 1.997e+05 0.00e+00 m 0 154 166 0 92 4.441 8.295 1 U 1.566e+06 0.00e+00 m 0 173 171 0 93 3.832 8.296 1 U 4.237e+06 0.00e+00 m 0 175 171 0 94 3.827 4.434 1 U 2.127e+04 0.00e+00 m 0 175 173 0 95 4.108 8.077 1 U 3.703e+06 0.00e+00 m 0 183 181 0 96 2.038 8.076 1 U 7.954e+05 0.00e+00 m 0 185 181 0 97 0.852 8.077 1 U 1.144e+06 0.00e+00 m 0 189 181 0 98 0.852 8.077 1 U 1.144e+06 0.00e+00 m 0 193 181 0 99 2.040 4.106 1 U 2.596e+05 0.00e+00 m 0 185 183 0 100 0.854 4.107 1 U 3.633e+05 0.00e+00 m 0 189 183 0 101 0.854 4.107 1 U 3.633e+05 0.00e+00 m 0 193 183 0 102 0.854 2.036 1 U 1.123e+06 0.00e+00 m 0 189 185 0 103 0.854 2.036 1 U 1.123e+06 0.00e+00 m 0 193 185 0 104 2.037 2.037 1 U 1.704e+06 0.00e+00 m 0 185 185 0 105 4.291 8.276 1 U 2.677e+06 0.00e+00 m 0 201 199 0 106 1.797 8.275 1 U 4.199e+05 0.00e+00 m 0 203 199 0 107 1.694 8.275 1 U 5.765e+05 0.00e+00 m 0 204 199 0 108 1.586 8.275 1 U 5.997e+05 0.00e+00 m 0 207 199 0 109 3.146 8.275 1 U 2.438e+05 0.00e+00 m 0 211 199 0 110 3.146 8.275 1 U 2.438e+05 0.00e+00 m 0 212 199 0 111 7.204 8.276 1 U 8.120e+04 0.00e+00 m 0 218 199 0 112 1.581 4.286 1 U 6.197e+04 0.00e+00 m 0 207 201 0 113 1.588 1.797 1 U 6.840e+05 0.00e+00 m 0 207 203 0 114 1.701 1.799 1 U 4.039e+05 0.00e+00 m 0 204 203 0 115 1.586 1.696 1 U 6.155e+05 0.00e+00 m 0 207 204 0 116 1.798 3.148 1 U 8.004e+05 0.00e+00 m 0 203 211 0 117 1.695 3.148 1 U 7.983e+05 0.00e+00 m 0 204 211 0 118 1.580 3.148 1 U 1.013e+06 0.00e+00 m 0 207 211 0 119 1.798 3.148 1 U 8.004e+05 0.00e+00 m 0 203 212 0 120 1.695 3.148 1 U 7.983e+05 0.00e+00 m 0 204 212 0 121 1.580 3.148 1 U 1.013e+06 0.00e+00 m 0 207 212 0 122 1.799 7.204 1 U 4.051e+05 0.00e+00 m 0 203 218 0 123 1.691 7.203 1 U 4.273e+05 0.00e+00 m 0 204 218 0 124 1.582 7.203 1 U 4.662e+05 0.00e+00 m 0 207 218 0 125 3.150 7.202 1 U 2.049e+06 0.00e+00 m 0 211 218 0 126 3.150 7.202 1 U 2.049e+06 0.00e+00 m 0 212 218 0 127 4.286 7.202 1 U 1.057e+05 0.00e+00 m 0 201 218 0 128 7.203 7.203 1 U 3.685e+06 0.00e+00 m 0 218 218 0 129 4.478 8.188 1 U 1.531e+06 0.00e+00 m 0 227 225 0 130 3.221 8.190 1 U 1.630e+06 0.00e+00 m 0 229 225 0 131 3.078 8.189 1 U 1.916e+06 0.00e+00 m 0 230 225 0 132 7.231 8.188 1 U 5.064e+04 0.00e+00 m 0 238 225 0 133 3.215 4.478 1 U 1.153e+05 0.00e+00 m 0 229 227 0 134 3.073 4.480 1 U 1.315e+05 0.00e+00 m 0 230 227 0 135 3.075 7.227 1 U 2.656e+05 0.00e+00 m 0 230 238 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' 6002.4 Hz . . . . . . 52413 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52413 2 stop_ save_