######################### # 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 30440 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _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 H # INAME 2 h 1 4.453 8.645 1 T 1.481e+06 0.00e+00 a 0 20 18 0 2 4.381 3.399 1 T 1.398e+06 0.00e+00 a 0 4 13 0 3 4.381 3.381 1 T 1.360e+06 0.00e+00 a 0 4 14 0 4 4.161 8.253 1 T 7.349e+05 0.00e+00 a 0 39 37 0 5 4.193 7.906 1 T 1.937e+06 0.00e+00 a 0 49 47 0 6 4.342 7.706 1 T 1.423e+06 0.00e+00 a 0 75 73 0 7 4.292 7.674 1 T 6.448e+05 0.00e+00 a 0 97 95 0 8 4.219 3.712 1 T 3.994e+05 0.00e+00 a 0 119 128 0 9 4.220 3.620 1 T 2.516e+05 0.00e+00 a 0 119 129 0 10 4.069 7.456 1 T 1.122e+06 0.00e+00 a 0 135 133 0 11 3.792 7.793 1 T 1.243e+06 0.00e+00 a 0 162 160 0 12 3.729 8.080 1 T 1.001e+06 0.00e+00 a 0 261 259 0 13 4.083 8.170 1 T 7.884e+05 0.00e+00 a 0 282 280 0 14 3.892 8.198 1 T 5.827e+05 0.00e+00 a 0 183 181 0 15 3.947 7.691 1 T 9.047e+05 0.00e+00 a 0 209 207 0 16 4.047 7.635 1 T 1.245e+06 0.00e+00 a 0 235 233 0 17 4.562 7.768 1 T 8.793e+05 0.00e+00 a 0 334 332 0 18 4.285 7.705 1 T 2.589e+06 0.00e+00 a 0 357 355 0 20 4.127 7.889 1 T 1.361e+06 0.00e+00 a 0 324 322 0 21 4.146 7.888 1 T 1.104e+06 0.00e+00 a 0 304 302 0 22 4.187 7.667 1 T 8.183e+05 0.00e+00 a 0 314 312 0 24 4.068 7.198 1 T 2.086e+05 0.00e+00 a 0 135 149 0 26 3.180 7.197 1 T 1.280e+06 0.00e+00 a 0 145 149 0 27 3.153 7.199 1 T 1.424e+06 0.00e+00 a 0 146 149 0 28 4.713 8.646 1 T 3.709e+05 0.00e+00 a 0 0 0 0 29 4.382 2.457 1 T 5.476e+05 0.00e+00 a 0 4 6 0 30 4.382 2.051 1 T 6.433e+05 0.00e+00 a 0 4 10 0 31 4.381 2.010 1 T 5.264e+05 0.00e+00 a 0 4 11 0 32 4.382 1.981 1 T 1.932e+05 0.00e+00 a 0 4 7 0 33 4.217 2.332 1 T 3.385e+05 0.00e+00 a 0 119 121 0 34 4.218 2.084 1 T 3.274e+05 0.00e+00 a 0 119 125 0 35 4.216 1.969 1 T 2.038e+05 0.00e+00 a 0 119 126 0 36 4.217 1.825 1 T 4.371e+05 0.00e+00 a 0 119 122 0 37 2.595 8.645 1 T 6.546e+05 0.00e+00 a 0 26 18 0 38 2.554 8.644 1 T 6.346e+05 0.00e+00 a 0 27 18 0 39 2.079 8.644 1 T 3.963e+05 0.00e+00 a 0 22 18 0 40 2.047 8.645 1 T 6.443e+05 0.00e+00 a 0 30 18 0 41 2.014 8.643 1 T 4.450e+05 0.00e+00 a 0 23 18 0 42 1.388 8.254 1 T 1.823e+06 0.00e+00 a 0 40 37 0 43 2.967 7.907 1 T 7.527e+04 0.00e+00 a 0 63 47 0 44 2.945 7.906 1 T 7.601e+04 0.00e+00 a 0 64 47 0 45 1.843 7.906 1 T 4.071e+05 0.00e+00 a 0 51 47 0 46 1.752 7.907 1 T 6.395e+05 0.00e+00 a 0 52 47 0 47 1.696 7.907 1 T 3.006e+05 0.00e+00 a 0 59 47 0 48 1.665 7.906 1 T 3.258e+05 0.00e+00 a 0 60 47 0 49 1.397 7.907 1 T 3.036e+05 0.00e+00 a 0 56 47 0 50 1.434 7.907 1 T 4.035e+05 0.00e+00 a 0 55 47 0 51 1.617 7.705 1 T 1.320e+06 0.00e+00 a 0 81 73 0 52 1.635 7.705 1 T 1.901e+06 0.00e+00 a 0 78 73 0 53 1.646 7.705 1 T 2.012e+06 0.00e+00 a 0 77 73 0 54 0.903 7.705 1 T 2.568e+05 0.00e+00 a 0 82 73 0 55 0.841 7.705 1 T 2.309e+05 0.00e+00 a 0 83 73 0 56 1.768 7.673 1 T 3.201e+05 0.00e+00 a 0 99 95 0 57 1.732 7.674 1 T 2.935e+05 0.00e+00 a 0 100 95 0 58 1.625 7.673 1 T 1.083e+05 0.00e+00 a 0 103 95 0 59 0.941 7.676 1 T 5.454e+04 0.00e+00 a 0 104 95 0 60 0.878 7.673 1 T 3.088e+04 0.00e+00 a 0 105 95 0 61 3.181 7.457 1 T 1.442e+05 0.00e+00 a 0 145 133 0 62 3.149 7.455 1 T 1.587e+05 0.00e+00 a 0 146 133 0 63 1.976 7.457 1 T 3.378e+05 0.00e+00 a 0 137 133 0 64 1.915 7.457 1 T 3.475e+05 0.00e+00 a 0 138 133 0 65 1.752 7.457 1 T 2.458e+05 0.00e+00 a 0 141 133 0 66 1.655 7.459 1 T 2.688e+05 0.00e+00 a 0 142 133 0 67 1.954 7.789 1 T 4.264e+05 0.00e+00 a 0 164 160 0 69 1.129 7.792 1 T 7.432e+04 0.00e+00 a 0 171 160 0 70 0.890 7.792 1 T 3.967e+05 0.00e+00 a 0 165 160 0 71 0.819 7.792 1 T 4.502e+04 0.00e+00 a 0 174 160 0 72 1.842 8.199 1 T 1.087e+05 0.00e+00 a 0 186 181 0 73 1.784 8.199 1 T 1.401e+05 0.00e+00 a 0 185 181 0 74 1.645 8.198 1 T 3.258e+04 0.00e+00 a 0 193 181 0 75 1.625 8.198 1 T 3.567e+04 0.00e+00 a 0 194 181 0 76 1.475 8.199 1 T 6.373e+04 0.00e+00 a 0 190 181 0 77 1.333 8.199 1 T 6.492e+04 0.00e+00 a 0 189 181 0 78 2.997 7.690 1 T 5.414e+04 0.00e+00 a 0 224 207 0 79 2.967 7.691 1 T 6.223e+04 0.00e+00 a 0 223 207 0 80 1.880 7.690 1 T 6.389e+05 0.00e+00 a 0 212 207 0 84 1.438 7.691 1 T 3.359e+05 0.00e+00 a 0 215 207 0 85 1.378 7.691 1 T 1.602e+05 0.00e+00 a 0 216 207 0 86 1.796 7.690 1 T 2.885e+05 0.00e+00 a 0 211 207 0 87 1.679 7.691 1 T 4.317e+05 0.00e+00 a 0 220 207 0 88 1.656 7.690 1 T 6.349e+05 0.00e+00 a 0 219 207 0 89 2.986 7.635 1 T 5.872e+04 0.00e+00 a 0 250 233 0 90 2.970 7.635 1 T 7.153e+04 0.00e+00 a 0 249 233 0 91 1.990 7.635 1 T 5.276e+05 0.00e+00 a 0 238 233 0 92 1.956 7.635 1 T 5.811e+05 0.00e+00 a 0 237 233 0 93 1.663 7.633 1 T 1.852e+05 0.00e+00 a 0 245 233 0 95 1.536 7.633 1 T 1.807e+05 0.00e+00 a 0 241 233 0 96 1.407 7.634 1 T 1.594e+05 0.00e+00 a 0 242 233 0 97 1.907 8.079 1 T 3.731e+05 0.00e+00 a 0 263 259 0 98 1.088 8.081 1 T 4.466e+04 0.00e+00 a 0 270 259 0 99 0.849 8.078 1 T 1.837e+05 0.00e+00 a 0 264 259 0 100 0.775 8.079 1 T 1.747e+03 0.00e+00 a 0 273 259 0 101 1.817 8.170 1 T 4.861e+05 0.00e+00 a 0 284 280 0 102 1.779 8.169 1 T 4.454e+05 0.00e+00 a 0 285 280 0 103 1.522 8.169 1 T 2.945e+05 0.00e+00 a 0 288 280 0 104 0.850 8.167 1 T 2.219e+04 0.00e+00 a 0 289 280 0 105 0.827 8.168 1 T 2.283e+04 0.00e+00 a 0 290 280 0 106 1.471 7.889 1 T 1.853e+06 0.00e+00 a 0 305 302 0 107 1.237 7.888 1 T 3.195e+06 0.00e+00 a 0 325 322 0 108 1.453 7.668 1 T 3.138e+06 0.00e+00 a 0 315 312 0 109 3.216 7.766 1 T 1.710e+06 0.00e+00 a 0 336 332 0 110 2.999 7.766 1 T 2.103e+06 0.00e+00 a 0 337 332 0 111 2.994 7.705 1 T 7.567e+04 0.00e+00 a 0 372 355 0 112 2.946 7.706 1 T 9.581e+04 0.00e+00 a 0 371 355 0 113 1.882 7.707 1 T 1.066e+06 0.00e+00 a 0 360 355 0 114 1.801 7.707 1 T 1.156e+06 0.00e+00 a 0 359 355 0 115 1.668 7.707 1 T 1.691e+06 0.00e+00 a 0 368 355 0 116 1.659 7.706 1 T 1.916e+06 0.00e+00 a 0 367 355 0 117 1.435 7.707 1 T 8.722e+05 0.00e+00 a 0 364 355 0 118 1.391 7.706 1 T 8.424e+05 0.00e+00 a 0 363 355 0 119 3.715 2.330 1 T 1.850e+05 0.00e+00 a 0 128 121 0 120 3.713 2.085 1 T 2.906e+05 0.00e+00 a 0 128 125 0 121 3.714 1.966 1 T 2.031e+05 0.00e+00 a 0 128 126 0 122 3.714 1.823 1 T 1.980e+05 0.00e+00 a 0 128 122 0 123 3.620 2.333 1 T 2.249e+05 0.00e+00 a 0 129 121 0 124 3.621 2.085 1 T 3.056e+05 0.00e+00 a 0 129 125 0 125 3.622 1.965 1 T 1.779e+05 0.00e+00 a 0 129 126 0 126 3.622 1.824 1 T 1.990e+05 0.00e+00 a 0 129 122 0 127 2.329 3.713 1 T 2.434e+05 0.00e+00 a 0 121 128 0 128 2.331 3.624 1 T 2.006e+05 0.00e+00 a 0 121 129 0 129 2.086 3.714 1 T 2.586e+05 0.00e+00 a 0 125 128 0 130 2.089 3.621 1 T 2.903e+05 0.00e+00 a 0 125 129 0 131 1.964 3.622 1 T 1.981e+05 0.00e+00 a 0 126 129 0 132 1.952 3.715 1 T 4.706e+05 0.00e+00 a 0 126 128 0 133 1.819 3.712 1 T 2.295e+05 0.00e+00 a 0 122 128 0 134 1.820 3.623 1 T 1.689e+05 0.00e+00 a 0 122 129 0 135 1.973 7.200 1 T 3.736e+05 0.00e+00 a 0 137 149 0 136 1.915 7.200 1 T 4.397e+05 0.00e+00 a 0 138 149 0 137 1.751 7.197 1 T 4.317e+05 0.00e+00 a 0 141 149 0 138 1.653 7.197 1 T 4.189e+05 0.00e+00 a 0 142 149 0 139 3.215 7.272 1 T 5.707e+04 0.00e+00 a 0 0 0 0 140 2.997 7.275 1 T 5.729e+04 0.00e+00 a 0 0 0 0 141 1.607 7.631 1 T 1.428e+05 0.00e+00 a 0 246 233 0 144 3.381 2.464 1 T 7.052e+05 0.00e+00 a 0 14 6 0 145 3.397 2.463 1 T 7.015e+05 0.00e+00 a 0 13 6 0 146 3.397 2.052 1 T 1.070e+06 0.00e+00 a 0 13 10 0 147 3.381 2.052 1 T 1.081e+06 0.00e+00 a 0 14 10 0 148 3.398 2.011 1 T 9.823e+05 0.00e+00 a 0 0 0 0 149 3.381 2.011 1 T 9.991e+05 0.00e+00 a 0 0 0 0 150 3.398 1.980 1 T 4.352e+05 0.00e+00 a 0 13 7 0 151 3.381 1.981 1 T 4.509e+05 0.00e+00 a 0 14 7 0 152 2.460 3.398 1 T 9.357e+05 0.00e+00 a 0 6 13 0 153 2.461 3.383 1 T 9.230e+05 0.00e+00 a 0 6 14 0 154 2.052 3.380 1 T 1.580e+06 0.00e+00 a 0 10 14 0 155 2.011 3.380 1 T 1.529e+06 0.00e+00 a 0 11 14 0 156 1.980 3.380 1 T 6.903e+05 0.00e+00 a 0 7 14 0 157 1.981 3.399 1 T 6.699e+05 0.00e+00 a 0 7 13 0 158 2.011 3.399 1 T 1.559e+06 0.00e+00 a 0 11 13 0 159 2.051 3.399 1 T 1.708e+06 0.00e+00 a 0 10 13 0 160 1.590 7.794 1 T 2.012e+04 0.00e+00 a 0 172 160 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 . . C 13 CA . . 7211 Hz . . . 4.7 . . 30440 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30440 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30440 1 stop_ save_