######################### # 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 30441 _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 4.462 8.658 1 T 1.923e+06 0.00e+00 a 0 20 18 0 2 4.366 3.391 1 T 7.140e+05 0.00e+00 a 0 4 13 0 3 4.367 3.360 1 T 5.528e+05 0.00e+00 a 0 4 14 0 4 4.295 8.310 1 T 9.946e+05 0.00e+00 a 0 39 37 0 5 4.262 8.183 1 T 2.001e+06 0.00e+00 a 0 49 47 0 6 4.734 8.162 1 T 8.817e+05 0.00e+00 a 0 76 74 0 7 4.382 8.100 1 T 1.394e+06 0.00e+00 a 0 91 89 0 8 4.309 3.735 1 T 3.767e+05 0.00e+00 a 0 117 126 0 9 4.310 3.654 1 T 2.742e+05 0.00e+00 a 0 117 127 0 10 4.041 7.852 1 T 8.324e+05 0.00e+00 a 0 133 131 0 11 3.891 7.619 1 T 1.553e+06 0.00e+00 a 0 159 157 0 12 4.067 7.833 1 T 6.481e+05 0.00e+00 a 0 180 178 0 13 3.893 7.861 1 T 6.851e+05 0.00e+00 a 0 202 200 0 14 4.068 7.506 1 T 1.214e+06 0.00e+00 a 0 228 226 0 15 4.593 8.043 1 T 7.037e+05 0.00e+00 a 0 355 353 0 16 4.267 7.652 1 T 2.295e+06 0.00e+00 a 0 378 376 0 17 3.861 7.715 1 T 1.568e+06 0.00e+00 a 0 334 332 0 18 3.735 7.841 1 T 8.804e+05 0.00e+00 a 0 255 253 0 19 4.075 8.383 1 T 4.791e+05 0.00e+00 a 0 276 274 0 20 4.143 7.721 1 T 4.523e+05 0.00e+00 a 0 298 296 0 21 4.143 7.607 1 T 1.514e+06 0.00e+00 a 0 308 306 0 22 4.312 2.303 1 T 3.667e+05 0.00e+00 a 0 117 119 0 23 4.311 2.066 1 T 3.243e+05 0.00e+00 a 0 117 123 0 24 4.311 1.969 1 T 2.693e+05 0.00e+00 a 0 117 124 0 25 4.312 1.856 1 T 2.426e+05 0.00e+00 a 0 117 120 0 26 4.366 2.448 1 T 5.000e+05 0.00e+00 a 0 4 6 0 27 4.366 2.047 1 T 3.713e+05 0.00e+00 a 0 4 10 0 28 4.366 2.017 1 T 5.069e+05 0.00e+00 a 0 4 11 0 29 4.364 1.992 1 T 3.640e+05 0.00e+00 a 0 4 7 0 31 4.721 8.658 1 T 2.194e+05 0.00e+00 a 0 0 0 0 32 4.263 7.169 1 T 2.362e+05 0.00e+00 a 0 49 63 0 33 4.067 7.187 1 T 2.167e+05 0.00e+00 a 0 228 242 0 34 6.760 7.430 1 T 2.026e+06 0.00e+00 a 0 0 0 0 35 2.574 8.657 1 T 1.120e+06 0.00e+00 a 0 26 18 0 36 2.547 8.659 1 T 1.317e+06 0.00e+00 a 0 27 18 0 37 2.049 8.659 1 T 5.742e+05 0.00e+00 a 0 22 18 0 38 2.017 8.659 1 T 8.657e+05 0.00e+00 a 0 30 18 0 39 1.989 8.658 1 T 7.338e+05 0.00e+00 a 0 23 18 0 40 1.378 8.313 1 T 3.599e+06 0.00e+00 a 0 40 37 0 41 3.393 2.449 1 T 4.897e+05 0.00e+00 a 0 13 6 0 42 3.363 2.449 1 T 3.991e+05 0.00e+00 a 0 14 6 0 43 3.392 2.047 1 T 5.036e+05 0.00e+00 a 0 13 10 0 44 3.393 2.018 1 T 1.582e+06 0.00e+00 a 0 13 11 0 45 3.393 1.992 1 T 5.984e+05 0.00e+00 a 0 13 7 0 46 3.363 2.047 1 T 5.334e+05 0.00e+00 a 0 14 10 0 47 3.363 2.018 1 T 1.455e+06 0.00e+00 a 0 14 11 0 48 3.363 1.992 1 T 5.566e+05 0.00e+00 a 0 14 7 0 49 2.451 3.396 1 T 5.181e+05 0.00e+00 a 0 6 13 0 50 2.451 3.357 1 T 3.430e+05 0.00e+00 a 0 6 14 0 51 2.046 3.395 1 T 7.122e+05 0.00e+00 a 0 10 13 0 52 2.017 3.394 1 T 1.087e+06 0.00e+00 a 0 11 13 0 53 1.994 3.395 1 T 9.725e+05 0.00e+00 a 0 7 13 0 54 2.045 3.357 1 T 7.050e+05 0.00e+00 a 0 10 14 0 55 2.018 3.356 1 T 8.933e+05 0.00e+00 a 0 11 14 0 56 1.993 3.358 1 T 5.082e+05 0.00e+00 a 0 7 14 0 57 3.188 8.183 1 T 2.582e+05 0.00e+00 a 0 59 47 0 58 3.148 8.183 1 T 2.553e+05 0.00e+00 a 0 60 47 0 59 1.828 8.183 1 T 4.979e+05 0.00e+00 a 0 51 47 0 60 1.745 8.182 1 T 7.001e+05 0.00e+00 a 0 52 47 0 61 1.647 8.182 1 T 6.249e+05 0.00e+00 a 0 55 47 0 62 1.614 8.182 1 T 6.252e+05 0.00e+00 a 0 56 47 0 63 2.789 8.164 1 T 1.473e+06 0.00e+00 a 0 78 74 0 64 2.738 8.164 1 T 1.628e+06 0.00e+00 a 0 79 74 0 65 1.833 8.100 1 T 5.302e+05 0.00e+00 a 0 93 89 0 66 1.789 8.100 1 T 5.630e+05 0.00e+00 a 0 94 89 0 67 1.698 8.100 1 T 1.667e+05 0.00e+00 a 0 101 89 0 68 1.672 8.099 1 T 1.625e+05 0.00e+00 a 0 102 89 0 69 1.514 8.100 1 T 2.090e+05 0.00e+00 a 0 97 89 0 70 1.377 8.100 1 T 2.175e+05 0.00e+00 a 0 98 89 0 71 3.735 2.302 1 T 1.827e+05 0.00e+00 a 0 126 119 0 72 3.654 2.303 1 T 2.251e+05 0.00e+00 a 0 127 119 0 73 3.735 2.064 1 T 2.517e+05 0.00e+00 a 0 126 123 0 74 3.654 2.066 1 T 2.577e+05 0.00e+00 a 0 127 123 0 75 3.735 1.969 1 T 5.687e+05 0.00e+00 a 0 126 124 0 76 3.654 1.968 1 T 1.736e+05 0.00e+00 a 0 127 124 0 77 3.736 1.856 1 T 2.144e+05 0.00e+00 a 0 126 120 0 78 3.655 1.856 1 T 1.937e+05 0.00e+00 a 0 127 120 0 79 2.305 3.734 1 T 2.244e+05 0.00e+00 a 0 119 126 0 80 2.304 3.655 1 T 2.320e+05 0.00e+00 a 0 119 127 0 81 2.067 3.652 1 T 3.093e+05 0.00e+00 a 0 123 127 0 82 2.069 3.732 1 T 2.194e+05 0.00e+00 a 0 123 126 0 83 1.973 3.653 1 T 1.840e+05 0.00e+00 a 0 124 127 0 84 1.969 3.734 1 T 8.773e+05 0.00e+00 a 0 124 126 0 85 1.860 3.653 1 T 1.763e+05 0.00e+00 a 0 120 127 0 86 1.856 3.734 1 T 2.358e+05 0.00e+00 a 0 120 126 0 87 1.869 7.852 1 T 4.071e+05 0.00e+00 a 0 135 131 0 88 1.823 7.852 1 T 4.610e+05 0.00e+00 a 0 136 131 0 89 1.698 7.853 1 T 1.432e+05 0.00e+00 a 0 144 131 0 90 1.673 7.853 1 T 1.479e+05 0.00e+00 a 0 143 131 0 91 1.542 7.852 1 T 1.819e+05 0.00e+00 a 0 140 131 0 92 1.406 7.854 1 T 2.105e+05 0.00e+00 a 0 139 131 0 94 1.174 7.619 1 T 6.354e+04 0.00e+00 a 0 168 157 0 95 0.904 7.618 1 T 3.084e+05 0.00e+00 a 0 162 157 0 96 0.828 7.619 1 T 6.838e+04 0.00e+00 a 0 171 157 0 97 1.962 7.619 1 T 6.776e+05 0.00e+00 a 0 161 157 0 100 1.605 7.833 1 T 3.006e+05 0.00e+00 a 0 186 178 0 101 0.885 7.833 1 T 2.048e+05 0.00e+00 a 0 187 178 0 102 0.840 7.833 1 T 1.890e+05 0.00e+00 a 0 188 178 0 103 1.633 7.833 1 T 5.626e+05 0.00e+00 a 0 183 178 0 104 1.645 7.833 1 T 4.809e+05 0.00e+00 a 0 182 178 0 105 2.971 8.099 1 T 2.355e+04 0.00e+00 a 0 105 89 0 106 2.950 8.099 1 T 2.869e+04 0.00e+00 a 0 106 89 0 107 1.871 7.861 1 T 4.217e+05 0.00e+00 a 0 204 200 0 108 1.825 7.861 1 T 3.512e+05 0.00e+00 a 0 205 200 0 109 1.688 7.860 1 T 1.364e+05 0.00e+00 a 0 212 200 0 110 1.672 7.861 1 T 1.263e+05 0.00e+00 a 0 213 200 0 111 1.541 7.861 1 T 1.659e+05 0.00e+00 a 0 208 200 0 112 1.405 7.860 1 T 1.911e+05 0.00e+00 a 0 209 200 0 113 3.152 7.506 1 T 1.104e+05 0.00e+00 a 0 239 226 0 114 3.126 7.506 1 T 1.107e+05 0.00e+00 a 0 238 226 0 115 1.964 7.505 1 T 5.431e+05 0.00e+00 a 0 230 226 0 116 1.768 7.505 1 T 2.072e+05 0.00e+00 a 0 231 226 0 117 1.671 7.505 1 T 3.322e+05 0.00e+00 a 0 235 226 0 118 1.636 7.505 1 T 2.843e+05 0.00e+00 a 0 234 226 0 119 1.964 7.842 1 T 3.421e+05 0.00e+00 a 0 257 253 0 120 1.092 7.841 1 T 5.181e+04 0.00e+00 a 0 264 253 0 121 0.862 7.841 1 T 2.858e+05 0.00e+00 a 0 258 253 0 122 0.791 7.841 1 T 2.049e+04 0.00e+00 a 0 267 253 0 123 1.857 8.383 1 T 2.792e+05 0.00e+00 a 0 278 274 0 124 1.825 8.383 1 T 3.001e+05 0.00e+00 a 0 279 274 0 125 1.487 8.384 1 T 1.307e+05 0.00e+00 a 0 282 274 0 126 1.479 7.722 1 T 1.464e+06 0.00e+00 a 0 299 296 0 127 2.965 7.608 1 T 1.486e+05 0.00e+00 a 0 322 306 0 128 2.935 7.609 1 T 1.503e+05 0.00e+00 a 0 323 306 0 129 1.987 7.607 1 T 6.452e+05 0.00e+00 a 0 310 306 0 130 1.926 7.608 1 T 7.841e+05 0.00e+00 a 0 311 306 0 131 1.681 7.607 1 T 2.585e+05 0.00e+00 a 0 318 306 0 132 1.651 7.607 1 T 2.925e+05 0.00e+00 a 0 319 306 0 133 1.524 7.607 1 T 3.009e+05 0.00e+00 a 0 315 306 0 134 1.441 7.607 1 T 2.495e+05 0.00e+00 a 0 314 306 0 135 1.631 7.715 1 T 3.795e+05 0.00e+00 a 0 336 332 0 136 1.022 7.715 1 T 9.350e+04 0.00e+00 a 0 343 332 0 137 0.685 7.715 1 T 8.699e+04 0.00e+00 a 0 344 332 0 138 0.411 7.716 1 T 4.396e+05 0.00e+00 a 0 337 332 0 139 0.388 7.716 1 T 3.817e+05 0.00e+00 a 0 346 332 0 140 3.210 8.043 1 T 9.413e+05 0.00e+00 a 0 357 353 0 141 2.913 8.043 1 T 1.440e+06 0.00e+00 a 0 358 353 0 142 2.996 7.652 1 T 1.136e+05 0.00e+00 a 0 393 376 0 143 2.969 7.651 1 T 1.265e+05 0.00e+00 a 0 392 376 0 144 1.907 7.653 1 T 1.144e+06 0.00e+00 a 0 381 376 0 145 1.852 7.652 1 T 9.726e+05 0.00e+00 a 0 380 376 0 146 1.687 7.652 1 T 5.272e+05 0.00e+00 a 0 389 376 0 147 1.663 7.652 1 T 4.365e+05 0.00e+00 a 0 388 376 0 148 1.426 7.652 1 T 7.983e+05 0.00e+00 a 0 384 376 0 149 1.384 7.652 1 T 9.498e+05 0.00e+00 a 0 385 376 0 155 3.190 7.168 1 T 1.447e+06 0.00e+00 a 0 59 63 0 156 3.145 7.168 1 T 1.764e+06 0.00e+00 a 0 60 63 0 157 3.151 7.187 1 T 1.751e+06 0.00e+00 a 0 239 242 0 158 3.125 7.186 1 T 1.504e+06 0.00e+00 a 0 238 242 0 159 1.954 7.188 1 T 5.772e+05 0.00e+00 a 0 230 242 0 160 1.768 7.186 1 T 4.763e+05 0.00e+00 a 0 231 242 0 161 1.673 7.187 1 T 3.664e+05 0.00e+00 a 0 235 242 0 162 1.637 7.186 1 T 5.545e+05 0.00e+00 a 0 234 242 0 163 1.832 7.167 1 T 5.398e+05 0.00e+00 a 0 51 63 0 164 1.742 7.168 1 T 5.748e+05 0.00e+00 a 0 52 63 0 165 1.651 7.167 1 T 7.392e+05 0.00e+00 a 0 55 63 0 166 1.612 7.168 1 T 7.303e+05 0.00e+00 a 0 56 63 0 167 2.984 7.863 1 T 2.196e+04 0.00e+00 a 0 216 200 0 168 2.965 7.863 1 T 2.165e+04 0.00e+00 a 0 217 200 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 . . 30441 1 2 . . N 15 HN . . 3267 Hz . . . 4.7 . . 30441 1 3 . . H 1 H . . 7211 Hz . . . 4.7 . . 30441 1 stop_ save_