######################### # 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 30607 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 2 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_2 _Spectral_peak_list.Chem_shift_reference_ID . _Spectral_peak_list.Chem_shift_reference_label . _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 1 _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 220 1 7.245 10.124 1 U 2.18e+07 0 e 0 12 13 0 2 7.495 10.123 1 U 6.18e+06 0 e 0 16 13 0 3 3.285 10.124 1 U 2.86e+05 0 e 0 10 13 0 4 3.191 10.123 1 U 9.14e+05 0 e 0 11 13 0 5 8.267 8.611 1 U 6.85e+05 0 e 0 8 3 0 6 4.124 8.611 1 U 1.92e+07 0 e 0 1 3 0 7 5.048 8.298 1 U 1.2e+07 0 e 0 52 51 0 8 4.707 8.263 1 U 1.31e+07 0 e 0 9 8 0 9 4.229 8.097 1 U 2.54e+07 0 e 0 29 31 0 10 4.629 8.096 1 U 2.33e+07 0 e 0 32 31 0 11 4.507 8.256 1 U 1.66e+07 0 e 0 25 24 0 12 4.629 8.429 1 U 4.25e+07 0 e 0 32 37 0 13 4.628 8.241 1 U 3.94e+06 0 e 0 32 44 0 14 4.509 8.408 1 U 4.92e+07 0 e 0 25 28 0 15 4.229 8.407 1 U 2.15e+07 0 e 0 29 28 0 16 3.664 8.296 1 U 4.92e+06 0 e 0 57 51 0 17 7.246 7.495 1 U 2.18e+07 0 e 0 15 16 0 18 7.157 7.627 1 U 3.5e+07 0 e 0 17 14 0 19 7.158 7.240 1 U 8.39e+07 0 e 0 17 15 0 20 7.012 7.671 1 U 4.79e+08 0 e 0 36 35 0 21 7.671 8.241 1 U 2.42e+07 0 e 0 47 44 0 22 8.099 8.408 1 U 1.4e+07 0 e 0 31 28 0 23 7.672 8.295 1 U 2.18e+07 0 e 0 47 51 0 24 8.238 8.430 1 U 4.25e+06 0 e 0 44 37 0 25 8.101 8.430 1 U 3.88e+06 0 e 0 31 37 0 26 7.246 8.263 1 U 4.28e+05 0 e 0 12 8 0 27 4.385 8.243 1 U 1.73e+07 0 e 0 45 44 0 28 4.111 8.024 1 U 8.55e+06 0 e 0 19 18 0 29 3.915 8.240 1 U 3.86e+07 0 e 0 46 44 0 30 4.126 7.925 1 U 9.62e+06 0 e 0 60 59 0 31 3.661 7.926 1 U 2.12e+06 0 e 0 57 59 0 32 4.200 8.430 1 U 2.39e+07 0 e 0 38 37 0 33 4.309 8.265 1 U 5.22e+07 0 e 0 4 8 0 34 3.179 8.295 1 U 1.22e+07 0 e 0 53 51 0 35 3.025 8.295 1 U 2.58e+07 0 e 0 54 51 0 36 2.953 8.097 1 U 1.88e+07 0 e 0 33 31 0 37 2.816 8.097 1 U 1.53e+07 0 e 0 34 31 0 38 4.707 8.017 1 U 5.94e+07 0 e 0 9 18 0 39 4.498 7.926 1 U 4.83e+07 0 e 0 55 59 0 40 4.108 8.256 1 U 7.02e+07 0 e 0 19 24 0 41 4.266 8.295 1 U 4.4e+07 0 e 0 48 51 0 42 4.200 8.241 1 U 2.58e+07 0 e 0 38 44 0 43 1.263 8.612 1 U 2.91e+06 0 e 0 7 3 0 44 1.928 8.429 1 U 1.06e+07 0 e 0 39 37 0 45 1.843 8.429 1 U 2.3e+07 0 e 0 40 37 0 46 1.382 8.408 1 U 4.73e+07 0 e 0 30 28 0 47 0.934 8.295 1 U 1.22e+07 0 e 0 50 51 0 48 1.930 8.240 1 U 8.97e+06 0 e 0 39 44 0 49 2.140 8.295 1 U 5.91e+06 0 e 0 49 51 0 50 1.845 8.240 1 U 7.57e+06 0 e 0 40 44 0 51 1.264 8.264 1 U 2.88e+06 0 e 0 7 8 0 52 1.383 8.097 1 U 1.53e+07 0 e 0 30 31 0 53 8.615 1.263 1 U 4.5e+06 0 e 0 3 7 0 54 3.285 8.264 1 U 2.58e+07 0 e 0 10 8 0 55 4.707 3.281 1 U 2.53e+07 0 e 0 9 10 0 56 4.706 3.194 1 U 3.32e+07 0 e 0 9 11 0 57 2.945 8.407 1 U 1.1e+07 0 e 0 27 28 0 58 2.815 8.428 1 U 7.88e+06 0 e 0 34 37 0 59 2.948 8.430 1 U 6.38e+06 0 e 0 33 37 0 60 2.945 8.255 1 U 2.86e+07 0 e 0 27 24 0 61 3.192 8.260 1 U 5.41e+07 0 e 0 26 24 0 62 3.287 8.017 1 U 6.64e+06 0 e 0 10 18 0 63 3.191 8.017 1 U 7.45e+06 0 e 0 11 18 0 64 3.201 8.430 1 U 3.28e+06 0 e 0 41 37 0 65 8.019 8.258 1 U 6.82e+06 0 e 0 18 24 0 66 7.177 3.192 1 U 1.17e+07 0 e 0 42 41 0 67 7.181 1.928 1 U 3.77e+06 0 e 0 42 39 0 68 7.185 1.844 1 U 3.41e+06 0 e 0 42 40 0 69 4.709 7.628 1 U 7.55e+06 0 e 0 9 14 0 70 3.287 7.628 1 U 1.72e+07 0 e 0 10 14 0 71 3.190 7.628 1 U 1.04e+07 0 e 0 11 14 0 72 2.951 7.671 1 U 1.22e+07 0 e 0 33 35 0 73 2.818 7.671 1 U 1.43e+07 0 e 0 34 35 0 74 2.140 7.669 1 U 2.08e+07 0 e 0 49 47 0 75 1.383 7.671 1 U 1.56e+06 0 e 0 30 35 0 76 2.951 7.012 1 U 3.73e+06 0 e 0 33 36 0 77 2.817 7.011 1 U 5.53e+06 0 e 0 34 36 0 78 1.383 7.012 1 U 9.49e+05 0 e 0 30 36 0 79 4.708 7.243 1 U 4.84e+06 0 e 0 9 12 0 80 4.197 7.181 1 U 3.22e+05 0 e 0 38 42 0 81 4.503 7.243 1 U 4.23e+05 0 e 0 25 12 0 82 4.509 7.494 1 U 6.3e+05 0 e 0 25 16 0 83 3.287 7.242 1 U 1.08e+07 0 e 0 10 12 0 84 3.190 7.242 1 U 1.51e+07 0 e 0 26 12 0 85 3.186 7.926 1 U 1.35e+06 0 e 0 53 59 0 86 2.250 7.926 1 U 4.24e+06 0 e 0 56 59 0 87 1.755 8.017 1 U 2.29e+07 0 e 0 20 18 0 88 1.756 8.256 1 U 8.34e+06 0 e 0 20 24 0 89 1.939 7.926 1 U 8.55e+06 0 e 0 58 59 0 90 1.833 7.926 1 U 9.95e+06 0 e 0 61 59 0 91 1.397 8.017 1 U 1.14e+07 0 e 0 22 18 0 92 1.417 7.926 1 U 3.77e+06 0 e 0 63 59 0 93 1.149 7.925 1 U 5.64e+06 0 e 0 64 59 0 94 1.105 8.017 1 U 1.42e+07 0 e 0 23 18 0 95 1.103 8.256 1 U 2.2e+06 0 e 0 23 24 0 96 1.392 8.256 1 U 5.21e+06 0 e 0 22 24 0 97 0.936 8.096 1 U 2.61e+06 0 e 0 50 31 0 98 0.936 7.669 1 U 3.52e+07 0 e 0 50 47 0 99 0.934 8.242 1 U 3.58e+06 0 e 0 50 44 0 100 0.936 8.409 1 U 1.68e+06 0 e 0 50 28 0 101 0.819 8.017 1 U 9.94e+06 0 e 0 21 18 0 102 0.886 7.926 1 U 2.09e+06 0 e 0 62 59 0 103 0.819 8.256 1 U 1.28e+07 0 e 0 21 24 0 104 0.822 8.408 1 U 2.4e+06 0 e 0 21 28 0 105 1.653 7.630 1 U 6.41e+05 0 e 0 5 14 0 106 0.816 7.243 1 U 3.61e+05 0 e 0 21 12 0 107 1.389 7.244 1 U 3.13e+05 0 e 0 30 12 0 108 0.936 7.012 1 U 3.2e+06 0 e 0 50 36 0 109 3.916 7.669 1 U 1.73e+07 0 e 0 46 47 0 110 4.385 7.669 1 U 1.41e+07 0 e 0 45 47 0 111 1.930 7.669 1 U 3.66e+06 0 e 0 39 47 0 112 1.843 7.668 1 U 1.43e+06 0 e 0 40 47 0 113 3.916 7.012 1 U 6.94e+05 0 e 0 46 36 0 114 4.108 7.628 1 U 8.21e+05 0 e 0 19 14 0 115 3.191 8.096 1 U 3.67e+06 0 e 0 26 31 0 116 3.665 5.048 1 U 1.11e+07 0 e 0 57 52 0 117 3.178 5.050 1 U 5.66e+06 0 e 0 53 52 0 118 3.026 5.052 1 U 5.28e+06 0 e 0 54 52 0 119 3.665 4.495 1 U 1.82e+06 0 e 0 57 55 0 120 3.180 3.661 1 U 1.14e+07 0 e 0 53 57 0 121 3.027 3.661 1 U 6.45e+06 0 e 0 54 57 0 122 2.250 3.662 1 U 1.4e+07 0 e 0 56 57 0 123 2.141 4.268 1 U 2.03e+07 0 e 0 49 48 0 124 2.947 4.503 1 U 5.06e+06 0 e 0 27 25 0 125 3.194 4.517 1 U 1.05e+07 0 e 0 26 25 0 126 1.941 4.491 1 U 4.17e+06 0 e 0 58 55 0 127 4.627 2.940 1 U 4.86e+07 0 e 0 32 33 0 128 4.627 2.818 1 U 3.21e+07 0 e 0 32 34 0 129 0.936 4.383 1 U 8.09e+05 0 e 0 50 45 0 130 0.934 3.914 1 U 7.21e+06 0 e 0 50 46 0 131 1.384 3.915 1 U 6.51e+05 0 e 0 30 46 0 132 1.398 4.106 1 U 7.66e+06 0 e 0 22 19 0 133 0.889 4.126 1 U 6.07e+06 0 e 0 62 60 0 134 0.933 4.264 1 U 4.02e+07 0 e 0 50 48 0 135 1.260 4.306 1 U 3.42e+06 0 e 0 7 4 0 136 1.104 4.105 1 U 1.32e+07 0 e 0 23 19 0 137 0.818 4.106 1 U 3.4e+07 0 e 0 21 19 0 138 1.384 4.228 1 U 6.04e+07 0 e 0 30 29 0 139 1.930 4.197 1 U 3.43e+07 0 e 0 39 38 0 140 4.196 1.852 1 U 1.65e+07 0 e 0 38 40 0 141 4.133 1.846 1 U 4.33e+06 0 e 0 60 61 0 142 4.127 0.887 1 U 9.64e+06 0 e 0 60 62 0 143 1.757 4.106 1 U 1.62e+07 0 e 0 20 19 0 144 1.851 4.137 1 U 2.13e+08 0 e 0 61 60 0 145 1.937 4.132 1 U 1.05e+06 0 e 0 58 60 0 146 4.309 1.261 1 U 5.09e+06 0 e 0 4 7 0 147 1.949 3.660 1 U 9.51e+07 0 e 0 58 57 0 148 0.935 3.663 1 U 3.88e+06 0 e 0 50 57 0 149 1.933 3.199 1 U 1.97e+07 0 e 0 39 41 0 150 1.845 3.200 1 U 1.46e+07 0 e 0 40 41 0 151 3.200 4.197 1 U 1.37e+07 0 e 0 41 38 0 152 1.941 2.258 1 U 1.38e+08 0 e 0 58 56 0 153 1.843 1.924 1 U 4.27e+08 0 e 0 40 39 0 154 1.927 1.664 1 U 9.2e+07 0 e 0 39 43 0 155 1.839 1.644 1 U 4.59e+07 0 e 0 40 43 0 156 1.398 1.759 1 U 3e+07 0 e 0 22 20 0 157 1.422 1.834 1 U 1.39e+07 0 e 0 63 61 0 158 1.665 1.837 1 U 7.91e+07 0 e 0 43 40 0 159 0.878 1.822 1 U 8.33e+08 0 e 0 62 61 0 160 0.820 1.752 1 U 7e+07 0 e 0 21 20 0 161 0.935 2.140 1 U 1e+08 0 e 0 50 49 0 162 1.384 2.955 1 U 1.22e+07 0 e 0 30 33 0 163 1.385 2.815 1 U 3.75e+07 0 e 0 30 34 0 164 0.934 2.822 1 U 9.1e+06 0 e 0 50 34 0 165 0.935 2.947 1 U 2.54e+07 0 e 0 50 33 0 166 1.267 1.611 1 U 6.3e+07 0 e 0 7 6 0 167 0.816 1.115 1 U 4.02e+07 0 e 0 21 23 0 168 1.105 1.401 1 U 1.32e+08 0 e 0 23 22 0 169 1.149 1.425 1 U 8.52e+07 0 e 0 64 63 0 170 2.814 2.946 1 U 3.78e+08 0 e 0 34 33 0 171 3.026 3.171 1 U 2.81e+08 0 e 0 54 53 0 172 2.947 3.204 1 U 1.41e+08 0 e 0 27 26 0 173 3.189 3.281 1 U 4.76e+08 0 e 0 11 10 0 174 3.921 4.385 1 U 3.6e+07 0 e 0 46 45 0 175 8.265 3.191 1 U 6.97e+07 0 e 0 8 11 0 176 3.195 8.408 1 U 1.06e+07 0 e 0 26 28 0 177 1.941 7.244 1 U 9.86e+04 0 e 0 58 12 0 178 2.942 7.242 1 U 1.07e+06 0 e 0 27 12 0 179 1.661 7.242 1 U 4.67e+05 0 e 0 5 15 0 180 1.264 7.243 1 U 5.93e+04 0 e 0 7 15 0 181 1.267 7.632 1 U 6.53e+04 0 e 0 7 14 0 182 1.938 8.297 1 U 9.14e+05 0 e 0 58 51 0 183 1.657 8.017 1 U 4.45e+05 0 e 0 5 18 0 184 0.817 7.632 1 U 1.97e+05 0 e 0 21 14 0 185 1.950 7.633 1 U 4.01e+05 0 e 0 58 14 0 186 2.946 10.125 1 U 4.25e+05 0 e 0 27 13 0 187 1.941 10.123 1 U 2.73e+04 0 e 0 58 13 0 188 4.506 10.123 1 U 3.69e+05 0 e 0 25 13 0 189 10.123 3.196 1 U 2.18e+07 0 e 0 13 26 0 190 1.657 8.429 1 U 2.03e+07 0 e 0 43 37 0 191 1.654 8.611 1 U 1.4e+07 0 e 0 5 3 0 192 3.026 4.197 1 U 3.26e+06 0 e 0 54 38 0 193 1.648 4.198 1 U 2.06e+07 0 e 0 43 38 0 194 2.253 4.501 1 U 8.48e+06 0 e 0 56 55 0 195 3.874 4.122 1 U 2.55e+07 0 e 0 2 1 0 196 3.884 8.611 1 U 3.91e+06 0 e 0 2 3 0 197 4.305 8.602 1 U 4.53e+06 0 e 0 4 3 0 198 3.914 8.429 1 U 2.21e+05 0 e 0 46 37 0 199 1.663 8.260 1 U 1.55e+07 0 e 0 5 8 0 200 3.029 8.096 1 U 5.06e+05 0 e 0 54 31 0 201 1.656 8.239 1 U 8.6e+05 0 e 0 43 44 0 202 3.205 1.686 1 U 3.82e+07 0 e 0 41 43 0 203 1.662 4.300 1 U 2.34e+07 0 e 0 5 4 0 204 3.191 4.107 1 U 3.76e+06 0 e 0 11 19 0 205 2.818 8.240 1 U 2.15e+06 0 e 0 34 44 0 206 1.853 4.194 1 U 2.18e+08 0 e 0 40 38 0 207 1.268 1.680 1 U 1.85e+08 0 e 0 7 5 0 208 7.181 1.651 1 U 1.42e+07 0 e 0 42 43 0 209 4.501 8.098 1 U 2.39e+06 0 e 0 25 31 0 210 1.661 8.096 1 U 5.85e+05 0 e 0 43 31 0 211 4.625 7.670 1 U 1.74e+05 0 e 0 32 35 0 212 1.929 7.179 1 U 1.84e+06 0 e 0 39 42 0 213 1.845 7.179 1 U 1.73e+06 0 e 0 40 42 0 214 1.655 7.179 1 U 4.68e+06 0 e 0 43 42 0 215 3.916 8.408 1 U 5.54e+05 0 e 0 46 28 0 216 1.394 7.626 1 U 3.45e+05 0 e 0 22 14 0 217 4.265 7.661 1 U 1.09e+07 0 e 0 48 47 0 218 1.386 4.506 1 U 9.97e+05 0 e 0 30 25 0 219 3.665 4.266 1 U 3.78e+05 0 e 0 57 48 0 220 2.946 3.664 1 U 1.4e+06 0 e 0 27 57 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 2 . . H 1 H . folded 12.0755 ppm . . . 4.85 . . 30607 1 stop_ save_