######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001160 _Spectral_peak_list.ID 1 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001160 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 1 2 bmse001160 1 3 bmse001160 1 4 bmse001160 1 5 bmse001160 1 6 bmse001160 1 7 bmse001160 1 8 bmse001160 1 9 bmse001160 1 10 bmse001160 1 11 bmse001160 1 12 bmse001160 1 13 bmse001160 1 14 bmse001160 1 15 bmse001160 1 16 bmse001160 1 17 bmse001160 1 18 bmse001160 1 19 bmse001160 1 20 bmse001160 1 21 bmse001160 1 22 bmse001160 1 23 bmse001160 1 24 bmse001160 1 25 bmse001160 1 26 bmse001160 1 27 bmse001160 1 28 bmse001160 1 29 bmse001160 1 30 bmse001160 1 31 bmse001160 1 32 bmse001160 1 33 bmse001160 1 34 bmse001160 1 35 bmse001160 1 36 bmse001160 1 37 bmse001160 1 38 bmse001160 1 39 bmse001160 1 40 bmse001160 1 41 bmse001160 1 42 bmse001160 1 43 bmse001160 1 44 bmse001160 1 45 bmse001160 1 46 bmse001160 1 47 bmse001160 1 48 bmse001160 1 49 bmse001160 1 50 bmse001160 1 51 bmse001160 1 52 bmse001160 1 53 bmse001160 1 54 bmse001160 1 55 bmse001160 1 56 bmse001160 1 57 bmse001160 1 58 bmse001160 1 59 bmse001160 1 60 bmse001160 1 61 bmse001160 1 62 bmse001160 1 63 bmse001160 1 64 bmse001160 1 65 bmse001160 1 66 bmse001160 1 67 bmse001160 1 68 bmse001160 1 69 bmse001160 1 70 bmse001160 1 71 bmse001160 1 72 bmse001160 1 73 bmse001160 1 74 bmse001160 1 75 bmse001160 1 76 bmse001160 1 77 bmse001160 1 78 bmse001160 1 79 bmse001160 1 80 bmse001160 1 81 bmse001160 1 82 bmse001160 1 83 bmse001160 1 84 bmse001160 1 85 bmse001160 1 86 bmse001160 1 87 bmse001160 1 88 bmse001160 1 89 bmse001160 1 90 bmse001160 1 91 bmse001160 1 92 bmse001160 1 93 bmse001160 1 94 bmse001160 1 95 bmse001160 1 96 bmse001160 1 97 bmse001160 1 98 bmse001160 1 99 bmse001160 1 100 bmse001160 1 101 bmse001160 1 102 bmse001160 1 103 bmse001160 1 104 bmse001160 1 105 bmse001160 1 106 bmse001160 1 107 bmse001160 1 108 bmse001160 1 109 bmse001160 1 110 bmse001160 1 111 bmse001160 1 112 bmse001160 1 113 bmse001160 1 114 bmse001160 1 115 bmse001160 1 116 bmse001160 1 117 bmse001160 1 118 bmse001160 1 119 bmse001160 1 120 bmse001160 1 121 bmse001160 1 122 bmse001160 1 123 bmse001160 1 124 bmse001160 1 125 bmse001160 1 126 bmse001160 1 127 bmse001160 1 128 bmse001160 1 129 bmse001160 1 130 bmse001160 1 131 bmse001160 1 132 bmse001160 1 133 bmse001160 1 134 bmse001160 1 135 bmse001160 1 136 bmse001160 1 137 bmse001160 1 138 bmse001160 1 139 bmse001160 1 140 bmse001160 1 141 bmse001160 1 142 bmse001160 1 143 bmse001160 1 144 bmse001160 1 145 bmse001160 1 146 bmse001160 1 147 bmse001160 1 148 bmse001160 1 149 bmse001160 1 150 bmse001160 1 151 bmse001160 1 152 bmse001160 1 153 bmse001160 1 154 bmse001160 1 155 bmse001160 1 156 bmse001160 1 157 bmse001160 1 158 bmse001160 1 159 bmse001160 1 160 bmse001160 1 161 bmse001160 1 162 bmse001160 1 163 bmse001160 1 164 bmse001160 1 165 bmse001160 1 166 bmse001160 1 167 bmse001160 1 168 bmse001160 1 169 bmse001160 1 170 bmse001160 1 171 bmse001160 1 172 bmse001160 1 173 bmse001160 1 174 bmse001160 1 175 bmse001160 1 176 bmse001160 1 177 bmse001160 1 178 bmse001160 1 179 bmse001160 1 180 bmse001160 1 181 bmse001160 1 182 bmse001160 1 183 bmse001160 1 184 bmse001160 1 185 bmse001160 1 186 bmse001160 1 187 bmse001160 1 188 bmse001160 1 189 bmse001160 1 190 bmse001160 1 191 bmse001160 1 192 bmse001160 1 193 bmse001160 1 194 bmse001160 1 195 bmse001160 1 196 bmse001160 1 197 bmse001160 1 198 bmse001160 1 199 bmse001160 1 200 bmse001160 1 201 bmse001160 1 202 bmse001160 1 203 bmse001160 1 204 bmse001160 1 205 bmse001160 1 206 bmse001160 1 207 bmse001160 1 208 bmse001160 1 209 bmse001160 1 210 bmse001160 1 211 bmse001160 1 212 bmse001160 1 213 bmse001160 1 214 bmse001160 1 215 bmse001160 1 216 bmse001160 1 217 bmse001160 1 218 bmse001160 1 219 bmse001160 1 220 bmse001160 1 221 bmse001160 1 222 bmse001160 1 223 bmse001160 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 107.60 'relative height' bmse001160 1 2 127.15 'relative height' bmse001160 1 3 8033.40 'relative height' bmse001160 1 4 8128.82 'relative height' bmse001160 1 5 118.28 'relative height' bmse001160 1 6 100.84 'relative height' bmse001160 1 7 39.03 'relative height' bmse001160 1 8 30.44 'relative height' bmse001160 1 9 103.79 'relative height' bmse001160 1 10 26.63 'relative height' bmse001160 1 11 22.86 'relative height' bmse001160 1 12 37.24 'relative height' bmse001160 1 13 88.93 'relative height' bmse001160 1 14 44.24 'relative height' bmse001160 1 15 24.36 'relative height' bmse001160 1 16 15882.40 'relative height' bmse001160 1 17 119.40 'relative height' bmse001160 1 18 103.77 'relative height' bmse001160 1 19 90.67 'relative height' bmse001160 1 20 77.85 'relative height' bmse001160 1 21 64.54 'relative height' bmse001160 1 22 64.60 'relative height' bmse001160 1 23 59.12 'relative height' bmse001160 1 24 52.49 'relative height' bmse001160 1 25 44.88 'relative height' bmse001160 1 26 43.16 'relative height' bmse001160 1 27 37.80 'relative height' bmse001160 1 28 27.22 'relative height' bmse001160 1 29 18.50 'relative height' bmse001160 1 30 25.29 'relative height' bmse001160 1 31 26.92 'relative height' bmse001160 1 32 89.76 'relative height' bmse001160 1 33 40.33 'relative height' bmse001160 1 34 530.02 'relative height' bmse001160 1 35 544.13 'relative height' bmse001160 1 36 18.18 'relative height' bmse001160 1 37 22.77 'relative height' bmse001160 1 38 30.32 'relative height' bmse001160 1 39 -16.67 'relative height' bmse001160 1 40 -17.89 'relative height' bmse001160 1 41 -16.90 'relative height' bmse001160 1 42 2074.58 'relative height' bmse001160 1 43 -22.61 'relative height' bmse001160 1 44 3972.33 'relative height' bmse001160 1 45 4624.27 'relative height' bmse001160 1 46 5058.16 'relative height' bmse001160 1 47 5038.88 'relative height' bmse001160 1 48 5082.89 'relative height' bmse001160 1 49 5321.79 'relative height' bmse001160 1 50 4967.18 'relative height' bmse001160 1 51 4726.57 'relative height' bmse001160 1 52 36.69 'relative height' bmse001160 1 53 7741.96 'relative height' bmse001160 1 54 7852.97 'relative height' bmse001160 1 55 17637.83 'relative height' bmse001160 1 56 17178.72 'relative height' bmse001160 1 57 10084.69 'relative height' bmse001160 1 58 9305.57 'relative height' bmse001160 1 59 137.06 'relative height' bmse001160 1 60 59.18 'relative height' bmse001160 1 61 35.73 'relative height' bmse001160 1 62 36.46 'relative height' bmse001160 1 63 57.39 'relative height' bmse001160 1 64 457.19 'relative height' bmse001160 1 65 777.04 'relative height' bmse001160 1 66 9244.58 'relative height' bmse001160 1 67 10509.69 'relative height' bmse001160 1 68 9212.90 'relative height' bmse001160 1 69 10896.10 'relative height' bmse001160 1 70 9417.47 'relative height' bmse001160 1 71 10928.99 'relative height' bmse001160 1 72 8713.99 'relative height' bmse001160 1 73 7888.69 'relative height' bmse001160 1 74 92.82 'relative height' bmse001160 1 75 56.20 'relative height' bmse001160 1 76 53.60 'relative height' bmse001160 1 77 57.28 'relative height' bmse001160 1 78 52.42 'relative height' bmse001160 1 79 44.35 'relative height' bmse001160 1 80 48.70 'relative height' bmse001160 1 81 -23.27 'relative height' bmse001160 1 82 -22.01 'relative height' bmse001160 1 83 46.80 'relative height' bmse001160 1 84 -18.05 'relative height' bmse001160 1 85 603.20 'relative height' bmse001160 1 86 -24.54 'relative height' bmse001160 1 87 43.48 'relative height' bmse001160 1 88 48.85 'relative height' bmse001160 1 89 129944.70 'relative height' bmse001160 1 90 388.47 'relative height' bmse001160 1 91 661.35 'relative height' bmse001160 1 92 -29.26 'relative height' bmse001160 1 93 -29.07 'relative height' bmse001160 1 94 -29.68 'relative height' bmse001160 1 95 -26.22 'relative height' bmse001160 1 96 -25.68 'relative height' bmse001160 1 97 -27.14 'relative height' bmse001160 1 98 19.68 'relative height' bmse001160 1 99 -25.87 'relative height' bmse001160 1 100 -26.76 'relative height' bmse001160 1 101 -25.10 'relative height' bmse001160 1 102 18.71 'relative height' bmse001160 1 103 243.57 'relative height' bmse001160 1 104 300.83 'relative height' bmse001160 1 105 410.53 'relative height' bmse001160 1 106 308.39 'relative height' bmse001160 1 107 320.26 'relative height' bmse001160 1 108 296.35 'relative height' bmse001160 1 109 4890.62 'relative height' bmse001160 1 110 4922.47 'relative height' bmse001160 1 111 5512.61 'relative height' bmse001160 1 112 5914.79 'relative height' bmse001160 1 113 5846.36 'relative height' bmse001160 1 114 5655.10 'relative height' bmse001160 1 115 6310.27 'relative height' bmse001160 1 116 7982.11 'relative height' bmse001160 1 117 5679.60 'relative height' bmse001160 1 118 6258.86 'relative height' bmse001160 1 119 6404.35 'relative height' bmse001160 1 120 6502.46 'relative height' bmse001160 1 121 5926.40 'relative height' bmse001160 1 122 5618.59 'relative height' bmse001160 1 123 5171.65 'relative height' bmse001160 1 124 56.42 'relative height' bmse001160 1 125 152.24 'relative height' bmse001160 1 126 267.33 'relative height' bmse001160 1 127 168.62 'relative height' bmse001160 1 128 43.35 'relative height' bmse001160 1 129 65.70 'relative height' bmse001160 1 130 76.42 'relative height' bmse001160 1 131 64.11 'relative height' bmse001160 1 132 63.55 'relative height' bmse001160 1 133 28079.39 'relative height' bmse001160 1 134 51580.02 'relative height' bmse001160 1 135 30342.89 'relative height' bmse001160 1 136 54.95 'relative height' bmse001160 1 137 28.47 'relative height' bmse001160 1 138 146.56 'relative height' bmse001160 1 139 298.08 'relative height' bmse001160 1 140 200.56 'relative height' bmse001160 1 141 33.52 'relative height' bmse001160 1 142 78.91 'relative height' bmse001160 1 143 125.40 'relative height' bmse001160 1 144 90.31 'relative height' bmse001160 1 145 4374.68 'relative height' bmse001160 1 146 5329.88 'relative height' bmse001160 1 147 9379.63 'relative height' bmse001160 1 148 10081.56 'relative height' bmse001160 1 149 9418.13 'relative height' bmse001160 1 150 8677.14 'relative height' bmse001160 1 151 4850.38 'relative height' bmse001160 1 152 801.21 'relative height' bmse001160 1 153 3912.25 'relative height' bmse001160 1 154 494.41 'relative height' bmse001160 1 155 261.58 'relative height' bmse001160 1 156 96.84 'relative height' bmse001160 1 157 605.00 'relative height' bmse001160 1 158 1105.37 'relative height' bmse001160 1 159 1748.41 'relative height' bmse001160 1 160 1230.48 'relative height' bmse001160 1 161 80.37 'relative height' bmse001160 1 162 41.40 'relative height' bmse001160 1 163 -17.42 'relative height' bmse001160 1 164 237.67 'relative height' bmse001160 1 165 250.56 'relative height' bmse001160 1 166 251.88 'relative height' bmse001160 1 167 1510.40 'relative height' bmse001160 1 168 287.44 'relative height' bmse001160 1 169 337.27 'relative height' bmse001160 1 170 324.16 'relative height' bmse001160 1 171 298.16 'relative height' bmse001160 1 172 360.84 'relative height' bmse001160 1 173 243.98 'relative height' bmse001160 1 174 102.13 'relative height' bmse001160 1 175 199.94 'relative height' bmse001160 1 176 11560.36 'relative height' bmse001160 1 177 17205.97 'relative height' bmse001160 1 178 12035.05 'relative height' bmse001160 1 179 452.23 'relative height' bmse001160 1 180 74.97 'relative height' bmse001160 1 181 93.16 'relative height' bmse001160 1 182 131.40 'relative height' bmse001160 1 183 142.28 'relative height' bmse001160 1 184 297.21 'relative height' bmse001160 1 185 261.20 'relative height' bmse001160 1 186 419.58 'relative height' bmse001160 1 187 450.48 'relative height' bmse001160 1 188 456.78 'relative height' bmse001160 1 189 446.95 'relative height' bmse001160 1 190 1237.91 'relative height' bmse001160 1 191 2247.76 'relative height' bmse001160 1 192 8304.90 'relative height' bmse001160 1 193 22394.47 'relative height' bmse001160 1 194 104089.70 'relative height' bmse001160 1 195 542.67 'relative height' bmse001160 1 196 512.10 'relative height' bmse001160 1 197 674.06 'relative height' bmse001160 1 198 770.56 'relative height' bmse001160 1 199 656.85 'relative height' bmse001160 1 200 719.19 'relative height' bmse001160 1 201 461.50 'relative height' bmse001160 1 202 276.96 'relative height' bmse001160 1 203 261.27 'relative height' bmse001160 1 204 161.59 'relative height' bmse001160 1 205 278.46 'relative height' bmse001160 1 206 520.33 'relative height' bmse001160 1 207 297.55 'relative height' bmse001160 1 208 300.28 'relative height' bmse001160 1 209 520.90 'relative height' bmse001160 1 210 592.11 'relative height' bmse001160 1 211 33172.93 'relative height' bmse001160 1 212 80803.44 'relative height' bmse001160 1 213 38067.01 'relative height' bmse001160 1 214 966.30 'relative height' bmse001160 1 215 729.01 'relative height' bmse001160 1 216 306.86 'relative height' bmse001160 1 217 562.30 'relative height' bmse001160 1 218 318.98 'relative height' bmse001160 1 219 75.35 'relative height' bmse001160 1 220 30.93 'relative height' bmse001160 1 221 25.45 'relative height' bmse001160 1 222 18.33 'relative height' bmse001160 1 223 137.91 'relative height' bmse001160 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.8346 bmse001160 1 2 1 7.8211 bmse001160 1 3 1 7.7415 bmse001160 1 4 1 7.7288 bmse001160 1 5 1 7.6490 bmse001160 1 6 1 7.6355 bmse001160 1 7 1 7.5439 bmse001160 1 8 1 7.5277 bmse001160 1 9 1 7.4912 bmse001160 1 10 1 7.4603 bmse001160 1 11 1 7.3865 bmse001160 1 12 1 7.3654 bmse001160 1 13 1 7.3488 bmse001160 1 14 1 7.3365 bmse001160 1 15 1 7.2984 bmse001160 1 16 1 7.2844 bmse001160 1 17 1 7.2784 bmse001160 1 18 1 7.2773 bmse001160 1 19 1 7.2764 bmse001160 1 20 1 7.2754 bmse001160 1 21 1 7.2744 bmse001160 1 22 1 7.2734 bmse001160 1 23 1 7.2725 bmse001160 1 24 1 7.2715 bmse001160 1 25 1 7.2705 bmse001160 1 26 1 7.2695 bmse001160 1 27 1 7.2685 bmse001160 1 28 1 7.2617 bmse001160 1 29 1 7.2471 bmse001160 1 30 1 7.1742 bmse001160 1 31 1 7.1448 bmse001160 1 32 1 7.0726 bmse001160 1 33 1 6.2063 bmse001160 1 34 1 6.0242 bmse001160 1 35 1 6.0124 bmse001160 1 36 1 5.4342 bmse001160 1 37 1 5.3962 bmse001160 1 38 1 5.3159 bmse001160 1 39 1 5.1017 bmse001160 1 40 1 5.0303 bmse001160 1 41 1 4.9623 bmse001160 1 42 1 4.9264 bmse001160 1 43 1 4.7395 bmse001160 1 44 1 4.6475 bmse001160 1 45 1 4.6338 bmse001160 1 46 1 4.6300 bmse001160 1 47 1 4.6245 bmse001160 1 48 1 4.6163 bmse001160 1 49 1 4.6109 bmse001160 1 50 1 4.6070 bmse001160 1 51 1 4.5934 bmse001160 1 52 1 4.5592 bmse001160 1 53 1 4.5076 bmse001160 1 54 1 4.5057 bmse001160 1 55 1 4.4895 bmse001160 1 56 1 4.4875 bmse001160 1 57 1 4.4715 bmse001160 1 58 1 4.4698 bmse001160 1 59 1 4.4532 bmse001160 1 60 1 4.4315 bmse001160 1 61 1 4.4256 bmse001160 1 62 1 4.4127 bmse001160 1 63 1 4.3469 bmse001160 1 64 1 4.3367 bmse001160 1 65 1 4.3246 bmse001160 1 66 1 4.3173 bmse001160 1 67 1 4.3051 bmse001160 1 68 1 4.2986 bmse001160 1 69 1 4.2952 bmse001160 1 70 1 4.2864 bmse001160 1 71 1 4.2830 bmse001160 1 72 1 4.2766 bmse001160 1 73 1 4.2644 bmse001160 1 74 1 4.1910 bmse001160 1 75 1 4.1639 bmse001160 1 76 1 4.1516 bmse001160 1 77 1 4.1417 bmse001160 1 78 1 4.1296 bmse001160 1 79 1 4.1228 bmse001160 1 80 1 4.1115 bmse001160 1 81 1 3.8140 bmse001160 1 82 1 3.7604 bmse001160 1 83 1 3.6750 bmse001160 1 84 1 3.6351 bmse001160 1 85 1 3.6112 bmse001160 1 86 1 3.5759 bmse001160 1 87 1 3.5396 bmse001160 1 88 1 3.5273 bmse001160 1 89 1 3.4843 bmse001160 1 90 1 3.4593 bmse001160 1 91 1 3.3545 bmse001160 1 92 1 3.0920 bmse001160 1 93 1 3.0553 bmse001160 1 94 1 3.0079 bmse001160 1 95 1 2.9903 bmse001160 1 96 1 2.9781 bmse001160 1 97 1 2.9590 bmse001160 1 98 1 2.9506 bmse001160 1 99 1 2.9399 bmse001160 1 100 1 2.9248 bmse001160 1 101 1 2.9096 bmse001160 1 102 1 2.8883 bmse001160 1 103 1 2.8467 bmse001160 1 104 1 2.8307 bmse001160 1 105 1 2.8205 bmse001160 1 106 1 2.8111 bmse001160 1 107 1 2.8057 bmse001160 1 108 1 2.7938 bmse001160 1 109 1 2.7797 bmse001160 1 110 1 2.7776 bmse001160 1 111 1 2.7676 bmse001160 1 112 1 2.7646 bmse001160 1 113 1 2.7625 bmse001160 1 114 1 2.7599 bmse001160 1 115 1 2.7547 bmse001160 1 116 1 2.7516 bmse001160 1 117 1 2.7477 bmse001160 1 118 1 2.7425 bmse001160 1 119 1 2.7396 bmse001160 1 120 1 2.7376 bmse001160 1 121 1 2.7350 bmse001160 1 122 1 2.7250 bmse001160 1 123 1 2.7228 bmse001160 1 124 1 2.6909 bmse001160 1 125 1 2.6786 bmse001160 1 126 1 2.6640 bmse001160 1 127 1 2.6492 bmse001160 1 128 1 2.6349 bmse001160 1 129 1 2.6268 bmse001160 1 130 1 2.6126 bmse001160 1 131 1 2.5968 bmse001160 1 132 1 2.5827 bmse001160 1 133 1 2.5551 bmse001160 1 134 1 2.5404 bmse001160 1 135 1 2.5255 bmse001160 1 136 1 2.4779 bmse001160 1 137 1 2.4386 bmse001160 1 138 1 2.4281 bmse001160 1 139 1 2.4134 bmse001160 1 140 1 2.3984 bmse001160 1 141 1 2.3746 bmse001160 1 142 1 2.3506 bmse001160 1 143 1 2.3355 bmse001160 1 144 1 2.3202 bmse001160 1 145 1 2.3069 bmse001160 1 146 1 2.2890 bmse001160 1 147 1 2.2842 bmse001160 1 148 1 2.2662 bmse001160 1 149 1 2.2597 bmse001160 1 150 1 2.2417 bmse001160 1 151 1 2.2369 bmse001160 1 152 1 2.2314 bmse001160 1 153 1 2.2189 bmse001160 1 154 1 2.2067 bmse001160 1 155 1 2.2013 bmse001160 1 156 1 2.1913 bmse001160 1 157 1 2.1846 bmse001160 1 158 1 2.1755 bmse001160 1 159 1 2.1604 bmse001160 1 160 1 2.1449 bmse001160 1 161 1 2.1303 bmse001160 1 162 1 2.1058 bmse001160 1 163 1 2.0105 bmse001160 1 164 1 1.9442 bmse001160 1 165 1 1.9254 bmse001160 1 166 1 1.9189 bmse001160 1 167 1 1.8000 bmse001160 1 168 1 1.7275 bmse001160 1 169 1 1.7203 bmse001160 1 170 1 1.7121 bmse001160 1 171 1 1.7002 bmse001160 1 172 1 1.6932 bmse001160 1 173 1 1.6856 bmse001160 1 174 1 1.6613 bmse001160 1 175 1 1.6467 bmse001160 1 176 1 1.6004 bmse001160 1 177 1 1.5863 bmse001160 1 178 1 1.5724 bmse001160 1 179 1 1.5333 bmse001160 1 180 1 1.4889 bmse001160 1 181 1 1.4703 bmse001160 1 182 1 1.4567 bmse001160 1 183 1 1.4394 bmse001160 1 184 1 1.4201 bmse001160 1 185 1 1.4087 bmse001160 1 186 1 1.3893 bmse001160 1 187 1 1.3730 bmse001160 1 188 1 1.3649 bmse001160 1 189 1 1.3585 bmse001160 1 190 1 1.3400 bmse001160 1 191 1 1.3298 bmse001160 1 192 1 1.3158 bmse001160 1 193 1 1.3008 bmse001160 1 194 1 1.2650 bmse001160 1 195 1 1.1939 bmse001160 1 196 1 1.1865 bmse001160 1 197 1 1.1697 bmse001160 1 198 1 1.1431 bmse001160 1 199 1 1.1230 bmse001160 1 200 1 1.1150 bmse001160 1 201 1 1.1009 bmse001160 1 202 1 1.0779 bmse001160 1 203 1 1.0702 bmse001160 1 204 1 1.0354 bmse001160 1 205 1 1.0225 bmse001160 1 206 1 1.0092 bmse001160 1 207 1 0.9953 bmse001160 1 208 1 0.9454 bmse001160 1 209 1 0.9307 bmse001160 1 210 1 0.9155 bmse001160 1 211 1 0.9000 bmse001160 1 212 1 0.8864 bmse001160 1 213 1 0.8722 bmse001160 1 214 1 0.8509 bmse001160 1 215 1 0.8391 bmse001160 1 216 1 0.7737 bmse001160 1 217 1 0.7601 bmse001160 1 218 1 0.7458 bmse001160 1 219 1 0.6464 bmse001160 1 220 1 0.4525 bmse001160 1 221 1 0.1945 bmse001160 1 222 1 0.1454 bmse001160 1 223 1 0.1241 bmse001160 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001160 _Spectral_peak_list.ID 3 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 3 2 bmse001160 3 3 bmse001160 3 4 bmse001160 3 5 bmse001160 3 6 bmse001160 3 7 bmse001160 3 8 bmse001160 3 9 bmse001160 3 10 bmse001160 3 11 bmse001160 3 12 bmse001160 3 13 bmse001160 3 14 bmse001160 3 15 bmse001160 3 16 bmse001160 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.57 'relative height' bmse001160 3 2 2.05 'relative height' bmse001160 3 3 1.75 'relative height' bmse001160 3 4 2.83 'relative height' bmse001160 3 5 3.91 'relative height' bmse001160 3 6 4.16 'relative height' bmse001160 3 7 2.86 'relative height' bmse001160 3 8 5.32 'relative height' bmse001160 3 9 2.75 'relative height' bmse001160 3 10 4.62 'relative height' bmse001160 3 11 4.23 'relative height' bmse001160 3 12 3.42 'relative height' bmse001160 3 13 5.47 'relative height' bmse001160 3 14 2.99 'relative height' bmse001160 3 15 5.57 'relative height' bmse001160 3 16 3.06 'relative height' bmse001160 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 206.6267 bmse001160 3 2 1 174.9459 bmse001160 3 3 1 166.4557 bmse001160 3 4 1 65.9193 bmse001160 3 5 1 49.0095 bmse001160 3 6 1 48.1428 bmse001160 3 7 1 43.8876 bmse001160 3 8 1 31.8468 bmse001160 3 9 1 29.7151 bmse001160 3 10 1 29.3896 bmse001160 3 11 1 29.3469 bmse001160 3 12 1 29.2466 bmse001160 3 13 1 28.9780 bmse001160 3 14 1 23.3321 bmse001160 3 15 1 22.6620 bmse001160 3 16 1 14.1224 bmse001160 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 17 206.6267 1 12 1 1 1 BMET001160 C13 bmse001160 3 10 1 6 29.3896 1 1 1 1 1 BMET001160 C6 bmse001160 3 14 1 10 23.3321 1 5 1 1 1 BMET001160 C8 bmse001160 3 15 1 16 22.6620 1 11 1 1 1 BMET001160 C2 bmse001160 3 16 1 21 14.1224 1 16 1 1 1 BMET001160 C1 bmse001160 3 2 1 18 174.9459 1 13 1 1 1 BMET001160 C16 bmse001160 3 3 1 20 166.4557 1 15 1 1 1 BMET001160 C15 bmse001160 3 4 1 15 65.9193 1 10 1 1 1 BMET001160 C11 bmse001160 3 5 1 11 49.0095 1 6 1 1 1 BMET001160 C14 bmse001160 3 6 1 19 48.1428 1 14 1 1 1 BMET001160 C12 bmse001160 3 7 1 13 43.8876 1 8 1 1 1 BMET001160 C9 bmse001160 3 8 1 12 31.8468 1 7 1 1 1 BMET001160 C3 bmse001160 3 9 1 14 29.7151 1 9 1 1 1 BMET001160 C10 bmse001160 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001160 _Spectral_peak_list.ID 4 _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.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001160 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 49.0036 bmse001160 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001160 _Spectral_peak_list.ID 5 _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.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001160 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 5 2 bmse001160 5 3 bmse001160 5 4 bmse001160 5 5 bmse001160 5 6 bmse001160 5 7 bmse001160 5 8 bmse001160 5 9 bmse001160 5 10 bmse001160 5 11 bmse001160 5 12 bmse001160 5 13 bmse001160 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 -7.03 'relative height' bmse001160 5 2 15.00 'relative height' bmse001160 5 3 -6.39 'relative height' bmse001160 5 4 -9.15 'relative height' bmse001160 5 5 -7.82 'relative height' bmse001160 5 6 -10.40 'relative height' bmse001160 5 7 -8.07 'relative height' bmse001160 5 8 -3.96 'relative height' bmse001160 5 9 -4.52 'relative height' bmse001160 5 10 -9.60 'relative height' bmse001160 5 11 -7.53 'relative height' bmse001160 5 12 -7.19 'relative height' bmse001160 5 13 3.22 'relative height' bmse001160 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 65.9137 bmse001160 5 2 1 49.0027 bmse001160 5 3 1 48.1366 bmse001160 5 4 1 43.8849 bmse001160 5 5 1 31.8391 bmse001160 5 6 1 29.7073 bmse001160 5 7 1 29.3819 bmse001160 5 8 1 29.3409 bmse001160 5 9 1 29.2438 bmse001160 5 10 1 28.9701 bmse001160 5 11 1 23.3252 bmse001160 5 12 1 22.6542 bmse001160 5 13 1 14.1191 bmse001160 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001160 _Spectral_peak_list.ID 6 _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.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001160 6 2 H 1 'Full H' 13.3375 ppm bmse001160 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001160 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001160 6 2 bmse001160 6 3 bmse001160 6 4 bmse001160 6 5 bmse001160 6 6 bmse001160 6 7 bmse001160 6 8 bmse001160 6 9 bmse001160 6 10 bmse001160 6 11 bmse001160 6 12 bmse001160 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 335361.81 'absolute height' bmse001160 6 2 303505.49 'absolute height' bmse001160 6 3 201715.10 'absolute height' bmse001160 6 4 642863.84 'absolute height' bmse001160 6 5 313750.67 'absolute height' bmse001160 6 6 262308.89 'absolute height' bmse001160 6 7 163372.40 'absolute height' bmse001160 6 8 112744.11 'absolute height' bmse001160 6 9 991937.19 'absolute height' bmse001160 6 10 213492.89 'absolute height' bmse001160 6 11 158442.54 'absolute height' bmse001160 6 12 487047.56 'absolute height' bmse001160 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 65.8068 bmse001160 6 1 2 4.2800 bmse001160 6 2 1 65.8068 bmse001160 6 2 2 4.4820 bmse001160 6 3 1 48.9260 bmse001160 6 3 2 4.6094 bmse001160 6 4 1 48.0419 bmse001160 6 4 2 3.4794 bmse001160 6 5 1 43.8310 bmse001160 6 5 2 2.5280 bmse001160 6 6 1 31.8152 bmse001160 6 6 2 1.2515 bmse001160 6 7 1 29.6516 bmse001160 6 7 2 2.7482 bmse001160 6 8 1 29.4852 bmse001160 6 8 2 2.2610 bmse001160 6 9 1 29.0414 bmse001160 6 9 2 1.2674 bmse001160 6 10 1 23.2442 bmse001160 6 10 2 1.5731 bmse001160 6 11 1 22.6340 bmse001160 6 11 2 1.2738 bmse001160 6 12 1 14.1146 bmse001160 6 12 2 0.8784 bmse001160 6 stop_ save_