######################### # 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 30381 _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 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 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 # CYANAFORMAT HH 1 7.283 4.287 1 T 1.619e+06 0.00e+00 a 0 H.4 HA.4 2 7.283 3.823 1 T 2.361e+05 0.00e+00 a 0 H.4 HB2.4 3 7.283 3.671 1 T 7.956e+05 0.00e+00 a 0 H.4 HB3.4 4 8.170 3.815 1 T 1.817e+06 0.00e+00 a 0 H.5 HB2.4 5 8.170 3.684 1 T 5.426e+05 0.00e+00 a 0 H.5 HB3.4 6 8.170 4.291 1 T 2.950e+06 0.00e+00 a 0 H.5 HA.4 7 8.166 4.213 1 T 2.058e+04 0.00e+00 a 0 H.5 HA.5 8 3.816 4.295 1 T 1.365e+06 0.00e+00 a 0 HB2.4 HA.4 10 3.689 4.295 1 T 1.372e+06 0.00e+00 a 0 HB3.4 HA.4 11 3.685 3.819 1 T 3.641e+07 0.00e+00 a 0 HB3.4 HB2.4 12 8.459 2.775 1 T 3.479e+05 0.00e+00 a 0 H.1 HB3.1 13 8.459 3.165 1 T 1.677e+06 0.00e+00 a 0 H.1 HB2.1 14 8.455 5.656 1 T 1.066e+06 0.00e+00 a 0 H.1 HA.1 15 8.664 1.320 1 T 2.067e+06 0.00e+00 a 0 H.2 QG2.2 16 8.660 2.781 1 T 1.450e+06 0.00e+00 a 0 H.2 HB3.1 17 8.660 3.158 1 T 4.935e+05 0.00e+00 a 0 H.2 HB2.1 18 8.664 4.340 1 T 9.711e+05 0.00e+00 a 0 H.2 HA.2 19 8.664 4.455 1 T 5.920e+05 0.00e+00 a 0 H.2 HB.2 20 4.326 4.453 1 T 1.421e+06 0.00e+00 a 0 HA.2 HB.2 21 3.156 5.663 1 T -5.600e+04 0.00e+00 a 0 HB2.1 HA.1 22 2.775 5.667 1 T 1.361e+06 0.00e+00 a 0 HB3.1 HA.1 23 1.314 4.325 1 T 2.343e+06 0.00e+00 a 0 QG2.2 HA.2 24 1.314 4.457 1 T 4.914e+06 0.00e+00 a 0 QG2.2 HB.2 25 8.667 5.661 1 T 5.537e+06 0.00e+00 a 0 H.2 HA.1 26 8.174 1.717 1 T 1.630e+06 0.00e+00 a 0 H.5 HB.5 27 8.174 1.364 1 T 4.633e+05 0.00e+00 a 0 H.5 HG12.5 28 8.166 0.970 1 T 2.816e+05 0.00e+00 a 0 H.5 HG13.5 29 8.166 0.756 1 T 4.468e+05 0.00e+00 a 0 H.5 QD1.5 30 8.439 4.328 1 T 5.497e+06 0.00e+00 a 0 H.3 HA.2 31 8.439 4.447 1 T 2.953e+06 0.00e+00 a 0 H.3 HB.2 32 1.305 4.495 1 T 3.339e+06 0.00e+00 a 0 QB.3 HA.3 33 8.441 1.312 1 T 3.648e+06 0.00e+00 a 0 H.3 QB.3 34 8.441 4.485 1 T 3.029e+06 0.00e+00 a 0 H.3 HA.3 35 7.275 1.314 1 T 4.554e+05 0.00e+00 a 0 H.4 QB.3 36 7.284 4.478 1 T 1.175e+06 0.00e+00 a 0 H.4 HA.3 37 1.817 4.213 1 T 8.688e+05 0.00e+00 a 0 HB.8 HA.8 38 1.337 4.217 1 T 6.442e+05 0.00e+00 a 0 HG12.8 HA.8 39 1.058 4.213 1 T 5.336e+05 0.00e+00 a 0 HG13.8 HA.8 40 0.713 4.221 1 T 9.731e+05 0.00e+00 a 0 QD1.8 HA.8 41 0.664 4.217 1 T 1.514e+06 0.00e+00 a 0 QG2.8 HA.8 42 1.723 4.217 1 T 1.031e+06 0.00e+00 a 0 HB.5 HA.5 43 1.370 4.221 1 T 8.294e+05 0.00e+00 a 0 HG12.5 HA.5 44 0.963 4.213 1 T 5.975e+05 0.00e+00 a 0 HG13.5 HA.5 45 0.746 4.213 1 T 3.343e+06 0.00e+00 a 0 QD1.5 HA.5 46 7.691 4.224 1 T 1.151e+06 0.00e+00 a 0 H.8 HA.8 47 7.691 4.137 1 T 3.912e+06 0.00e+00 a 0 H.8 HA.7 48 7.683 1.809 1 T 1.448e+06 0.00e+00 a 0 H.8 HB.8 49 7.683 1.731 1 T 4.205e+05 0.00e+00 a 0 H.8 HB3.7 50 7.683 2.359 1 T 2.755e+05 0.00e+00 a 0 H.8 HB2.7 51 2.351 3.721 1 T 5.116e+05 0.00e+00 a 0 HB2.7 HD2.7 53 1.727 3.717 1 T 3.458e+05 0.00e+00 a 0 HB3.7 HD2.7 54 1.727 3.611 1 T 3.677e+05 0.00e+00 a 0 HB3.7 HD3.7 55 2.015 3.611 1 T 1.601e+06 0.00e+00 a 0 HG2.7 HD3.7 56 2.347 3.623 1 T 6.934e+05 0.00e+00 a 0 HB2.7 HD3.7 57 2.351 4.128 1 T 1.827e+06 0.00e+00 a 0 HB2.7 HA.7 58 2.015 4.140 1 T 2.246e+05 0.00e+00 a 0 HG2.7 HA.7 59 1.719 4.128 1 T 6.310e+05 0.00e+00 a 0 HB3.7 HA.7 60 3.607 3.721 1 T 1.732e+07 0.00e+00 a 0 HD3.7 HD2.7 61 3.726 5.010 1 T 3.361e+06 0.00e+00 a 0 HD2.7 HA.6 62 3.615 5.010 1 T 2.714e+06 0.00e+00 a 0 HD3.7 HA.6 63 4.132 2.355 1 T 2.853e+06 0.00e+00 a 0 HA.7 HB2.7 64 4.128 1.719 1 T 8.826e+05 0.00e+00 a 0 HA.7 HB3.7 65 4.132 2.022 1 T 2.653e+05 0.00e+00 a 0 HA.7 HG3.7 66 3.710 1.731 1 T 2.813e+05 0.00e+00 a 0 HD2.7 HB3.7 67 3.607 1.731 1 T 3.346e+05 0.00e+00 a 0 HD3.7 HB3.7 68 3.730 2.018 1 T 1.821e+06 0.00e+00 a 0 HD2.7 HG2.7 69 3.615 2.006 1 T 2.119e+06 0.00e+00 a 0 HD3.7 HG2.7 70 3.718 2.355 1 T 5.081e+05 0.00e+00 a 0 HD2.7 HB2.7 71 3.615 2.351 1 T 4.997e+05 0.00e+00 a 0 HD3.7 HB2.7 72 3.439 5.002 1 T 2.597e+05 0.00e+00 a 0 HD3.6 HA.6 73 2.380 5.018 1 T 2.067e+06 0.00e+00 a 0 HB2.6 HA.6 74 1.941 5.014 1 T 8.949e+05 0.00e+00 a 0 HB3.6 HA.6 75 1.879 5.010 1 T 2.770e+05 0.00e+00 a 0 HG2.6 HA.6 76 1.760 5.006 1 T 2.733e+05 0.00e+00 a 0 HG3.6 HA.6 77 1.871 3.541 1 T 1.386e+06 0.00e+00 a 0 HG2.6 HD2.6 78 1.760 3.541 1 T 1.396e+06 0.00e+00 a 0 HG3.6 HD2.6 79 1.875 3.438 1 T 2.367e+06 0.00e+00 a 0 HG2.6 HD3.6 80 1.764 3.438 1 T 1.574e+06 0.00e+00 a 0 HG3.6 HD3.6 81 2.363 3.434 1 T 6.762e+05 0.00e+00 a 0 HB2.6 HD3.6 82 3.443 3.545 1 T 2.522e+07 0.00e+00 a 0 HD3.6 HD2.6 83 1.953 3.442 1 T 3.048e+05 0.00e+00 a 0 HB3.6 HD3.6 84 1.945 3.537 1 T 3.958e+05 0.00e+00 a 0 HB3.6 HD2.6 85 4.206 5.018 1 T 5.242e+06 0.00e+00 a 0 HA.5 HA.6 87 0.742 5.014 1 T 2.019e+06 0.00e+00 a 0 QD1.5 HA.6 88 3.722 4.222 1 T 8.244e+05 0.00e+00 a 0 HD2.7 HA.5 89 3.619 4.226 1 T 3.713e+05 0.00e+00 a 0 HD3.7 HA.5 90 2.542 5.317 1 T 4.885e+05 0.00e+00 a 0 HB2.9 HA.9 91 2.336 5.308 1 T 1.674e+06 0.00e+00 a 0 HB3.9 HA.9 92 5.302 5.658 1 T 4.725e+06 0.00e+00 a 0 HA.9 HA.1 93 5.657 5.304 1 T 3.448e+06 0.00e+00 a 0 HA.1 HA.9 94 8.892 2.329 1 T 5.908e+05 0.00e+00 a 0 H.9 HB3.9 95 8.892 2.539 1 T 1.872e+06 0.00e+00 a 0 H.9 HB2.9 96 8.883 5.304 1 T 1.529e+05 0.00e+00 a 0 H.9 HA.9 97 8.901 4.222 1 T 5.636e+06 0.00e+00 a 0 H.9 HA.8 98 7.685 0.675 1 T 2.469e+05 0.00e+00 a 0 H.8 QG2.8 99 7.685 0.728 1 T 2.399e+05 0.00e+00 a 0 H.8 QD1.8 100 7.685 1.051 1 T 3.775e+05 0.00e+00 a 0 H.8 HG13.8 102 8.892 0.666 1 T 8.036e+05 0.00e+00 a 0 H.9 - 103 8.896 0.733 1 T 2.022e+05 0.00e+00 a 0 H.9 - 104 8.892 1.810 1 T 1.897e+05 0.00e+00 a 0 H.9 HB.8 105 8.928 4.788 1 T 3.612e+05 0.00e+00 a 0 H.10 HA.10 106 8.923 3.299 1 T 4.750e+05 0.00e+00 a 0 H.10 HB2.10 107 8.923 2.877 1 T 1.345e+06 0.00e+00 a 0 H.10 HB3.10 108 7.025 2.881 1 T 6.139e+05 0.00e+00 a 0 HD2.10 HB3.10 109 7.030 3.312 1 T 2.792e+05 0.00e+00 a 0 HD2.10 HB2.10 111 8.919 5.300 1 T 6.058e+06 0.00e+00 a 0 H.10 HA.9 112 8.923 2.329 1 T 1.065e+06 0.00e+00 a 0 H.10 HB3.9 113 8.923 2.540 1 T 8.634e+05 0.00e+00 a 0 H.10 HB2.9 114 3.297 4.788 1 T 6.336e+05 0.00e+00 a 0 HB2.10 HA.10 115 2.866 4.780 1 T 6.933e+05 0.00e+00 a 0 HB3.10 HA.10 116 7.722 2.881 1 T 6.995e+05 0.00e+00 a 0 H.11 HB3.10 117 7.731 3.299 1 T 3.201e+05 0.00e+00 a 0 H.11 HB2.10 118 7.727 4.780 1 T 1.583e+06 0.00e+00 a 0 H.11 HA.10 119 3.043 4.878 1 T 1.717e+06 0.00e+00 a 0 HB2.11 HA.11 120 2.805 4.883 1 T 5.587e+05 0.00e+00 a 0 HB3.11 HA.11 121 7.729 3.052 1 T 8.096e+05 0.00e+00 a 0 H.11 HB2.11 122 7.724 2.809 1 T 1.244e+06 0.00e+00 a 0 H.11 HB3.11 123 7.729 6.819 1 T 2.163e+05 0.00e+00 a 0 H.11 QD.11 124 7.729 4.880 1 T 9.729e+05 0.00e+00 a 0 H.11 HA.11 125 6.809 4.880 1 T 3.516e+05 0.00e+00 a 0 QD.11 HA.11 126 6.818 3.059 1 T 1.638e+06 0.00e+00 a 0 QD.11 HB2.11 127 6.809 2.803 1 T 7.882e+05 0.00e+00 a 0 QD.11 HB3.11 128 7.463 4.527 1 T 6.090e+05 0.00e+00 a 0 H.14 HA.14 129 8.459 4.527 1 T 5.643e+06 0.00e+00 a 0 H.1 HA.14 130 7.459 5.191 1 T 2.597e+06 0.00e+00 a 0 H.14 HA.13 133 6.859 -0.438 1 T 2.334e+05 0.00e+00 a 0 HE.12 HG3.12 136 1.284 4.244 1 T 5.934e+05 0.00e+00 a 0 HB2.12 HA.12 137 0.608 4.240 1 T 3.515e+05 0.00e+00 a 0 HG2.12 HA.12 139 -0.051 4.247 1 T 1.036e+06 0.00e+00 a 0 HB3.12 HA.12 140 -0.443 4.247 1 T 6.689e+05 0.00e+00 a 0 HG3.12 HA.12 142 10.178 7.115 1 T 1.953e+06 0.00e+00 a 0 HE1.13 HD1.13 143 10.178 7.448 1 T 9.414e+05 0.00e+00 a 0 HE1.13 HZ2.13 145 7.119 5.199 1 T 3.065e+05 0.00e+00 a 0 HD1.13 HA.13 151 7.471 2.886 1 T 7.515e+05 0.00e+00 a 0 H.14 QN.13 #added manually 153 7.474 1.695 1 T 7.876e+05 0.00e+00 a 0 H.14 HB2.14 154 7.478 1.494 1 T 1.265e+06 0.00e+00 a 0 H.14 HB3.14 155 7.478 1.439 1 T 1.036e+06 0.00e+00 a 0 H.14 HG3.14 156 7.436 -0.437 1 T 3.615e+05 0.00e+00 a 0 HZ2.13 HG3.12 157 7.120 -0.441 1 T 1.997e+05 0.00e+00 a 0 HD1.13 HG3.12 158 7.120 -0.042 1 T 3.981e+05 0.00e+00 a 0 HD1.13 HB3.12 159 7.440 -0.046 1 T 2.047e+05 0.00e+00 a 0 HZ2.13 HB3.12 160 8.445 0.665 1 T 2.574e+05 0.00e+00 a 0 H.1 - 161 8.449 0.723 1 T 2.324e+05 0.00e+00 a 0 H.1 - 162 8.924 1.703 1 T 2.037e+05 0.00e+00 a 0 H.10 HB2.14 163 8.920 1.476 1 T 2.814e+05 0.00e+00 a 0 H.10 HB3.14 164 8.457 1.463 1 T 3.088e+05 0.00e+00 a 0 H.1 HB3.14 165 8.457 1.703 1 T 3.219e+05 0.00e+00 a 0 H.1 HB2.14 166 5.662 3.156 1 T -2.583e+05 0.00e+00 a 0 HA.1 HB2.1 167 5.658 2.774 1 T 1.705e+06 0.00e+00 a 0 HA.1 HB3.1 168 8.919 7.734 1 T 1.911e+06 0.00e+00 a 0 H.10 H.11 169 8.924 7.474 1 T 3.529e+05 0.00e+00 a 0 H.10 H.14 170 8.663 7.692 1 T 1.262e+06 0.00e+00 a 0 H.2 H.8 173 10.180 3.145 1 T 1.140e+05 0.00e+00 a 0 HE1.13 HB2.13 174 10.185 2.670 1 T 2.582e+05 0.00e+00 a 0 HE1.13 HD3.12 176 8.659 1.716 1 T 2.333e+05 0.00e+00 a 0 H.2 HB3.7 177 8.659 0.729 1 T 1.725e+05 0.00e+00 a 0 H.2 - 178 8.659 0.687 1 T 1.612e+05 0.00e+00 a 0 H.2 - 179 7.730 2.339 1 T 1.303e+06 0.00e+00 a 0 H.11 HB3.9 180 7.730 2.541 1 T 2.922e+05 0.00e+00 a 0 H.11 HB2.9 181 1.682 4.528 1 T 6.722e+05 0.00e+00 a 0 HB2.14 HA.14 182 1.484 4.528 1 T 7.363e+05 0.00e+00 a 0 HB3.14 HA.14 183 1.438 4.528 1 T 1.114e+06 0.00e+00 a 0 HG2.14 HA.14 184 1.968 3.616 1 T 1.643e+06 0.00e+00 a 0 - - 187 -0.042 2.897 1 T 4.621e+05 0.00e+00 a 0 HB3.12 QN.12 #added manually 188 -0.046 2.675 1 T 5.001e+05 0.00e+00 a 0 HB3.12 HD2.12 189 -0.046 1.292 1 T 5.330e+06 0.00e+00 a 0 HB3.12 HB2.12 190 -0.439 2.893 1 T 2.305e+05 0.00e+00 a 0 HG3.12 QN.12 #added manually 191 -0.443 2.666 1 T 7.298e+05 0.00e+00 a 0 HG3.12 HD2.12 192 -0.439 1.283 1 T 8.403e+05 0.00e+00 a 0 HG3.12 HB2.12 193 -0.439 0.602 1 T 3.862e+06 0.00e+00 a 0 HG3.12 HG2.12 194 -0.451 -0.050 1 T 7.587e+05 0.00e+00 a 0 HG3.12 HB3.12 195 -0.052 0.606 1 T 1.198e+06 0.00e+00 a 0 HB3.12 HG2.12 197 6.811 -0.440 1 T 6.804e+05 0.00e+00 a 0 QD.11 HG3.12 198 6.816 0.615 1 T 1.124e+06 0.00e+00 a 0 QD.11 HG2.12 199 6.862 0.615 1 T 1.513e+05 0.00e+00 a 0 HE.12 HG2.12 200 6.820 1.283 1 T 2.630e+05 0.00e+00 a 0 QD.11 HB2.12 201 6.807 4.232 1 T 2.399e+05 0.00e+00 a 0 QD.11 - 202 6.816 4.779 1 T 2.255e+05 0.00e+00 a 0 QD.11 HA.10 203 6.811 2.895 1 T 6.126e+05 0.00e+00 a 0 QD.11 HB3.10 204 6.858 1.285 1 T 1.725e+05 0.00e+00 a 0 HE.12 HB2.12 205 2.018 3.717 1 T 1.937e+06 0.00e+00 a 0 HG3.7 HD2.7 206 8.167 0.773 1 T 3.618e+05 0.00e+00 a 0 H.5 QG2.5 207 0.603 2.676 1 T 5.172e+05 0.00e+00 a 0 HG2.12 HD2.12 208 0.606 1.281 1 T 8.644e+05 0.00e+00 a 0 HG2.12 HB2.12 209 2.898 4.880 1 T 7.177e+06 0.00e+00 a 0 QN.12 HA.11 #added manually 211 0.608 2.897 1 T 6.504e+05 0.00e+00 a 0 HG2.12 QN.12 # added manually 212 6.849 2.664 1 T 4.243e+05 0.00e+00 a 0 HE.12 HD3.12 213 6.849 2.704 1 T 4.563e+05 0.00e+00 a 0 HE.12 HD2.12 214 3.180 5.200 1 T 9.035e+05 0.00e+00 a 0 HB2.13 HA.13 215 3.128 5.200 1 T 2.218e+06 0.00e+00 a 0 HB3.13 HA.13 216 7.115 3.177 1 T 1.751e+06 0.00e+00 a 0 HD1.13 HB2.13 217 7.115 3.136 1 T 1.107e+06 0.00e+00 a 0 HD1.13 HB3.13 218 7.430 3.129 1 T 1.253e+06 0.00e+00 a 0 HE3.13 HB3.13 219 7.430 3.185 1 T 8.158e+05 0.00e+00 a 0 HE3.13 HB2.13 220 7.470 3.181 1 T 2.181e+05 0.00e+00 a 0 H.14 HB2.13 221 7.474 3.125 1 T 2.675e+05 0.00e+00 a 0 H.14 HB3.13 222 7.426 4.246 1 T 8.936e+05 0.00e+00 a 0 HE3.13 - 223 7.474 4.253 1 T 5.696e+05 0.00e+00 a 0 H.14 HA.12 #added manually 225 7.119 4.239 1 T 3.363e+05 0.00e+00 a 0 HD1.13 - 226 7.444 2.700 1 T 3.698e+05 0.00e+00 a 0 HZ2.13 HD2.12 227 7.444 2.645 1 T 4.594e+05 0.00e+00 a 0 HZ2.13 HD3.12 228 7.685 1.366 1 T 4.851e+05 0.00e+00 a 0 H.8 HG12.8 229 7.685 1.325 1 T 4.930e+05 0.00e+00 a 0 - - 230 7.271 3.055 1 T 1.703e+05 0.00e+00 a 0 QE.11 HB2.11 231 7.271 2.807 1 T 1.434e+05 0.00e+00 a 0 QE.11 HB3.11 232 7.271 6.824 1 T 4.969e+06 0.00e+00 a 0 QE.11 QD.11 233 7.733 5.304 1 T 2.354e+05 0.00e+00 a 0 H.11 HA.9 234 3.532 5.006 1 T 1.504e+05 0.00e+00 a 0 HD2.6 HA.6 235 7.268 2.341 1 T 3.045e+05 0.00e+00 a 0 QE.11 HB3.9 236 7.268 2.546 1 T 4.777e+05 0.00e+00 a 0 QE.11 HB2.9 237 4.239 5.193 1 T 8.157e+06 0.00e+00 a 0 HA.12 HA.13 238 7.422 5.189 1 T 1.373e+06 0.00e+00 a 0 HE3.13 HA.13 239 7.284 4.130 1 T 6.461e+05 0.00e+00 a 0 H.4 HA.7 240 7.433 2.338 1 T 3.630e+05 0.00e+00 a 0 HE3.13 HB3.9 241 7.430 2.538 1 T 1.951e+05 0.00e+00 a 0 HE3.13 HB2.9 242 2.775 3.165 1 T 1.009e+07 0.00e+00 a 0 HB3.1 HB2.1 243 -0.446 5.189 1 T 1.236e+05 0.00e+00 a 0 HG3.12 HA.13 244 -0.049 5.183 1 T 1.726e+05 0.00e+00 a 0 HB3.12 HA.13 246 2.336 5.666 1 T 2.348e+05 0.00e+00 a 0 HB3.9 HA.1 247 8.662 5.298 1 T 7.133e+05 0.00e+00 a 0 H.2 HA.9 251 6.820 2.544 1 T 1.218e+05 0.00e+00 a 0 QD.11 HB2.9 252 6.820 2.343 1 T 1.487e+05 0.00e+00 a 0 QD.11 HB3.9 253 2.888 3.311 1 T -2.210e+06 0.00e+00 a 0 HB3.10 HB2.10 254 1.286 2.892 1 T 1.495e+06 0.00e+00 a 0 HB2.12 QN.12 #added manually 255 3.185 4.241 1 T 4.364e+05 0.00e+00 a 0 - HA.12 256 3.139 4.238 1 T 4.850e+05 0.00e+00 a 0 - HA.12 257 10.175 -0.436 1 T 8.296e+04 0.00e+00 a 0 HE1.13 HG3.12 258 10.182 -0.046 1 T 3.520e+05 0.00e+00 a 0 HE1.13 HB3.12 259 10.175 1.299 1 T 1.539e+05 0.00e+00 a 0 HE1.13 HB2.12 260 4.246 2.896 1 T 4.699e+05 0.00e+00 a 0 - - 261 2.896 1.290 1 T 3.402e+06 0.00e+00 a 0 - - 262 3.111 2.886 1 T 3.477e+06 0.00e+00 a 0 HB3.13 QN.13 #added manually ; 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 . . 11.9705 ppm . . . 4.76 . . 30381 1 2 . . C 12 C . . 100 ppm . . . 4.76 . . 30381 1 3 . . N 14 HN . . 35 ppm . . . 4.76 . . 30381 1 stop_ save_