######################### # 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 30671 _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 2 _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 8.386 4.426 1 T 6.164e+05 0.00e+00 a 0 H.1 HA2.1 2 8.390 3.739 1 T 1.135e+06 0.00e+00 a 0 H.1 HA3.1 3 7.866 4.267 1 T 4.303e+05 0.00e+00 a 0 H.2 HA.2 4 7.866 4.429 1 T 3.937e+05 0.00e+00 a 0 H.2 HA2.1 5 7.866 1.995 1 T 1.082e+06 0.00e+00 a 0 H.2 HB2.2 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG2.2 6 7.866 1.608 1 T 6.345e+05 0.00e+00 a 0 H.2 HG3.2 7 7.866 1.652 1 T 4.825e+05 0.00e+00 a 0 H.2 HB3.2 8 7.819 1.605 1 T 3.630e+05 0.00e+00 a 0 HE.2 HG3.2 9 7.819 1.649 1 T 2.251e+05 0.00e+00 a 0 HE.2 HB3.2 10 7.817 1.998 1 T 2.738e+05 0.00e+00 a 0 HE.2 HB2.2 11 7.821 3.214 1 T 3.445e+05 0.00e+00 a 0 HE.2 HD2.2 12 7.824 3.151 1 T 2.088e+05 0.00e+00 a 0 HE.2 HD3.2 13 8.456 4.269 1 T 5.886e+06 0.00e+00 a 0 H.3 HA.2 14 8.455 5.263 1 T 5.790e+05 0.00e+00 a 0 H.3 HA.3 15 8.454 2.493 1 T 7.539e+05 0.00e+00 a 0 H.3 HB2.3 16 8.453 2.293 1 T 1.693e+05 0.00e+00 a 0 H.3 HB3.3 18 8.690 2.749 1 T 7.559e+05 0.00e+00 a 0 H.4 HB3.4 19 8.690 5.264 1 T 2.971e+06 0.00e+00 a 0 H.4 HA.3 20 8.718 4.355 1 T 6.170e+05 0.00e+00 a 0 H.5 HA.5 21 8.714 1.933 1 T 2.946e+05 0.00e+00 a 0 H.5 HB2.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD2.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HB3.5 22 8.715 1.693 1 T 9.891e+05 0.00e+00 a 0 H.5 HD3.5 23 7.548 1.386 1 T -2.831e+04 0.00e+00 a 0 QZ.5 HG3.5 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.5 24 7.529 4.345 1 T 2.093e+06 0.00e+00 a 0 H.6 HA.6 25 7.529 3.687 1 T 2.780e+05 0.00e+00 a 0 H.6 HB3.6 26 8.223 4.347 1 T 1.208e+06 0.00e+00 a 0 H.7 HA.6 27 8.218 4.628 1 T 2.528e+05 0.00e+00 a 0 H.7 HA.7 28 8.222 3.922 1 T 1.545e+06 0.00e+00 a 0 H.7 HB2.6 29 8.222 3.686 1 T 3.553e+05 0.00e+00 a 0 H.7 HB3.6 31 7.491 1.650 1 T -2.340e+05 0.00e+00 a 0 QZ.7 - 32 5.107 4.643 1 T 3.379e+05 0.00e+00 a 0 HA.8 HA.7 33 3.588 1.807 1 T 6.626e+05 0.00e+00 a 0 HD2.8 HG3.8 34 3.473 1.809 1 T 6.440e+05 0.00e+00 a 0 HD3.8 HG3.8 35 3.587 1.956 1 T 7.404e+05 0.00e+00 a 0 HD2.8 HG2.8 36 3.471 1.944 1 T 1.119e+06 0.00e+00 a 0 HD3.8 HG2.8 37 2.408 5.106 1 T 7.608e+05 0.00e+00 a 0 HB2.8 HA.8 38 2.115 5.105 1 T 6.663e+05 0.00e+00 a 0 HB3.8 HA.8 39 1.930 5.098 1 T 1.958e+05 0.00e+00 a 0 HG2.8 HA.8 40 3.778 5.106 1 T 1.752e+06 0.00e+00 a 0 HD3.9 HA.8 41 3.691 5.105 1 T 1.269e+06 0.00e+00 a 0 HD2.9 HA.8 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.6 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HD2.9 HA.9 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.6 42 3.689 4.341 1 T 1.171e+06 0.00e+00 a 0 HB3.6 HA.9 43 3.780 2.126 1 T 1.212e+06 0.00e+00 a 0 HD3.9 HG2.9 44 3.687 2.128 1 T 9.568e+05 0.00e+00 a 0 HD2.9 HG2.9 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG3.9 HA.9 45 2.127 4.332 1 T 2.694e+05 0.00e+00 a 0 HG2.9 HA.9 46 1.925 4.346 1 T 6.480e+05 0.00e+00 a 0 - - 47 2.259 4.336 1 T 9.276e+05 0.00e+00 a 0 HB2.9 HA.9 48 7.311 4.333 1 T 3.215e+06 0.00e+00 a 0 H.10 HA.9 49 7.308 1.489 1 T 4.614e+05 0.00e+00 a 0 H.10 HB.10 50 8.446 4.283 1 T 4.885e+06 0.00e+00 a 0 H.11 HA.10 51 8.445 5.388 1 T 5.723e+05 0.00e+00 a 0 H.11 HA.11 52 8.445 2.923 1 T 5.570e+05 0.00e+00 a 0 H.11 HB3.11 53 8.968 4.979 1 T 2.854e+05 0.00e+00 a 0 H.12 HA.12 54 8.957 2.978 1 T 1.312e+06 0.00e+00 a 0 H.12 HB3.12 55 8.957 5.393 1 T 2.830e+06 0.00e+00 a 0 H.12 HA.11 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD3.13 HA.12 56 4.047 4.973 1 T 2.189e+06 0.00e+00 a 0 HD2.13 HA.12 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD3.13 HG3.13 57 4.044 2.200 1 T 8.917e+05 0.00e+00 a 0 HD2.13 HG3.13 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD3.13 HG2.13 58 4.056 2.105 1 T 4.712e+05 0.00e+00 a 0 HD2.13 HG2.13 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD2.13 HB3.13 59 4.043 2.044 1 T 2.754e+05 0.00e+00 a 0 HD3.13 HB3.13 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD2.13 60 2.103 4.048 1 T 7.680e+05 0.00e+00 a 0 HG2.13 HD3.13 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD3.13 61 2.195 4.045 1 T 1.251e+06 0.00e+00 a 0 HG3.13 HD2.13 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD2.13 62 2.035 4.042 1 T 5.480e+05 0.00e+00 a 0 HB3.13 HD3.13 63 7.767 4.423 1 T 2.118e+05 0.00e+00 a 0 H.14 HA.13 64 7.769 4.528 1 T 5.205e+05 0.00e+00 a 0 H.14 HA.14 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD2.13 65 7.771 4.039 1 T 3.025e+05 0.00e+00 a 0 H.14 HD3.13 66 7.772 3.137 1 T 1.672e+05 0.00e+00 a 0 H.14 HB2.14 67 7.770 2.762 1 T 7.134e+05 0.00e+00 a 0 H.14 HB3.14 68 8.392 4.526 1 T 3.465e+05 0.00e+00 a 0 H.1 HA.14 69 8.455 4.336 1 T 8.313e+05 0.00e+00 a 0 H.3 HG3.3 70 8.689 5.394 1 T 2.640e+05 0.00e+00 a 0 H.4 HA.11 71 8.957 5.261 1 T 2.085e+05 0.00e+00 a 0 H.12 HA.3 72 8.957 3.190 1 T 6.494e+05 0.00e+00 a 0 H.12 HB2.11 73 8.716 4.726 1 T 1.072e+06 0.00e+00 a 0 H.5 HA.4 74 8.690 3.012 1 T 3.707e+05 0.00e+00 a 0 H.4 HB2.4 75 8.713 3.017 1 T 3.846e+05 0.00e+00 a 0 H.5 HB2.4 76 8.691 2.276 1 T 4.303e+05 0.00e+00 a 0 H.4 HB3.3 77 8.694 2.479 1 T 1.063e+05 0.00e+00 a 0 H.4 HB2.3 78 8.955 3.359 1 T 2.753e+05 0.00e+00 a 0 H.12 HB2.12 79 2.952 4.634 1 T 1.868e+05 0.00e+00 a 0 - - 80 7.222 3.371 1 T 3.128e+05 0.00e+00 a 0 QD.12 HB2.12 81 7.218 2.979 1 T 5.706e+05 0.00e+00 a 0 QD.12 HB3.12 82 7.216 4.966 1 T 1.883e+05 0.00e+00 a 0 QD.12 HA.12 84 7.052 3.015 1 T 6.258e+05 0.00e+00 a 0 QD.4 HB2.4 85 7.054 2.750 1 T 5.324e+05 0.00e+00 a 0 QD.4 HB3.4 87 7.046 6.756 1 T 6.573e+06 0.00e+00 a 0 QD.4 QE.4 88 7.404 3.189 1 T 2.792e+05 0.00e+00 a 0 HZ2.3 HB2.11 89 7.404 2.920 1 T 1.082e+06 0.00e+00 a 0 HZ2.3 HB3.11 90 7.401 1.903 1 T 2.646e+05 0.00e+00 a 0 HZ2.3 HB3.9 91 7.404 4.291 1 T 1.860e+05 0.00e+00 a 0 HZ2.3 HA.10 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD3.13 93 7.218 4.038 1 T 2.851e+05 0.00e+00 a 0 QD.12 HD2.13 94 7.217 1.989 1 T 2.538e+05 0.00e+00 a 0 QD.12 HB2.2 95 7.152 0.605 1 T 3.404e+05 0.00e+00 a 0 QE.12 QG2.10 96 7.772 3.366 1 T 4.703e+05 0.00e+00 a 0 H.14 HB2.12 97 7.770 2.985 1 T 3.267e+05 0.00e+00 a 0 H.14 HB3.12 98 7.865 2.978 1 T 3.460e+05 0.00e+00 a 0 H.2 HB3.12 99 7.865 3.729 1 T 2.048e+05 0.00e+00 a 0 H.2 HA3.1 100 8.457 1.674 1 T 2.369e+05 0.00e+00 a 0 H.3 - 101 7.770 2.035 1 T 2.261e+05 0.00e+00 a 0 H.14 HB3.13 102 7.307 2.747 1 T 2.134e+05 0.00e+00 a 0 H.10 HB3.4 103 7.307 1.903 1 T 2.064e+05 0.00e+00 a 0 H.10 HB3.9 104 7.313 2.244 1 T 2.007e+05 0.00e+00 a 0 H.10 HB2.9 105 8.689 7.311 1 T 4.242e+05 0.00e+00 a 0 H.4 H.10 106 8.392 7.866 1 T 6.421e+05 0.00e+00 a 0 H.1 H.2 107 8.391 7.772 1 T 6.048e+05 0.00e+00 a 0 H.1 H.14 108 7.866 8.392 1 T 9.931e+05 0.00e+00 a 0 H.2 H.1 109 7.771 8.393 1 T 8.607e+05 0.00e+00 a 0 H.14 H.1 110 7.865 8.952 1 T 2.519e+05 0.00e+00 a 0 H.2 H.12 111 7.309 8.693 1 T 5.071e+05 0.00e+00 a 0 H.10 H.4 112 7.404 8.447 1 T 4.816e+05 0.00e+00 a 0 HZ2.3 H.11 114 7.528 8.714 1 T 3.610e+05 0.00e+00 a 0 H.6 H.5 115 7.053 8.692 1 T 3.328e+05 0.00e+00 a 0 QD.4 H.4 116 7.217 8.961 1 T 3.252e+05 0.00e+00 a 0 QD.12 H.12 117 8.956 7.220 1 T 1.973e+05 0.00e+00 a 0 H.12 QD.12 118 8.718 7.527 1 T 1.656e+05 0.00e+00 a 0 H.5 H.6 119 8.688 7.057 1 T 1.974e+05 0.00e+00 a 0 H.4 QD.4 120 6.761 7.054 1 T 7.816e+06 0.00e+00 a 0 QE.4 QD.4 121 7.218 7.135 1 T 7.448e+06 0.00e+00 a 0 QD.12 QE.12 122 8.957 4.342 1 T 1.438e+05 0.00e+00 a 0 H.12 - 123 8.442 3.206 1 T 1.126e+05 0.00e+00 a 0 H.11 HB2.11 124 8.444 3.348 1 T 1.093e+05 0.00e+00 a 0 H.11 HB2.12 125 8.394 2.976 1 T 1.251e+05 0.00e+00 a 0 H.1 HB3.12 126 7.525 2.760 1 T 1.264e+05 0.00e+00 a 0 H.6 HB3.14 127 7.523 3.919 1 T 1.233e+05 0.00e+00 a 0 H.6 HB2.6 128 8.441 1.496 1 T 1.464e+05 0.00e+00 a 0 H.11 HG2.5 129 8.447 0.612 1 T 1.947e+05 0.00e+00 a 0 H.11 QG2.10 130 7.049 0.614 1 T 1.548e+05 0.00e+00 a 0 - - 131 6.767 2.759 1 T 9.907e+04 0.00e+00 a 0 QE.4 HB3.4 132 6.753 1.667 1 T 1.829e+05 0.00e+00 a 0 QE.4 HB3.2 133 7.172 0.767 1 T 1.695e+05 0.00e+00 a 0 - - 134 7.212 1.665 1 T 1.423e+05 0.00e+00 a 0 QD.12 HB3.2 135 5.396 5.260 1 T 5.310e+05 0.00e+00 a 0 HA.11 HA.3 136 5.261 5.396 1 T 5.211e+05 0.00e+00 a 0 HA.3 HA.11 137 5.264 4.335 1 T 2.109e+05 0.00e+00 a 0 HA.3 HG3.3 138 5.393 4.333 1 T 1.918e+05 0.00e+00 a 0 HA.11 - 139 5.390 3.190 1 T 6.574e+05 0.00e+00 a 0 HA.11 HB2.11 140 5.369 2.921 1 T 2.807e+05 0.00e+00 a 0 HA.11 HB3.11 141 5.107 3.781 1 T 2.880e+05 0.00e+00 a 0 HA.8 HD3.9 142 5.106 3.690 1 T 1.306e+05 0.00e+00 a 0 HA.8 HD2.9 143 5.095 2.408 1 T 2.363e+05 0.00e+00 a 0 HA.8 HB2.8 144 5.102 2.107 1 T 1.051e+05 0.00e+00 a 0 HA.8 HB3.8 145 5.261 2.276 1 T 2.390e+05 0.00e+00 a 0 HA.3 HB3.3 146 5.247 2.486 1 T 2.110e+05 0.00e+00 a 0 HA.3 HB2.3 147 4.993 2.976 1 T 1.550e+05 0.00e+00 a 0 HA.12 HB3.12 148 4.441 3.739 1 T 2.425e+06 0.00e+00 a 0 HA2.1 HA3.1 149 4.355 3.685 1 T 4.191e+05 0.00e+00 a 0 HA.6 HB3.6 150 4.348 3.922 1 T 1.909e+05 0.00e+00 a 0 HA.6 HB2.6 151 4.435 4.333 1 T 1.442e+06 0.00e+00 a 0 HG2.3 HG3.3 152 4.342 3.190 1 T 1.991e+05 0.00e+00 a 0 HA.6 HB2.11 153 4.426 2.476 1 T 1.798e+05 0.00e+00 a 0 HA2.1 HB2.3 157 4.348 1.933 1 T 1.348e+05 0.00e+00 a 0 HA.5 HB2.5 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HD3.5 158 3.002 1.694 1 T 6.534e+05 0.00e+00 a 0 HE3.5 HB3.5 159 1.931 1.390 1 T -6.178e+05 0.00e+00 a 0 - - 160 4.283 0.609 1 T 1.108e+05 0.00e+00 a 0 HA.10 QG2.10 162 1.496 0.896 1 T 9.286e+05 0.00e+00 a 0 HB.10 HG13.10 163 1.490 0.758 1 T 1.213e+05 0.00e+00 a 0 HB.10 QD1.10 164 1.489 0.611 1 T -7.452e+05 0.00e+00 a 0 HB.10 QG2.10 166 1.316 0.611 1 T 5.435e+04 0.00e+00 a 0 - QG2.10 167 1.328 0.754 1 T 2.546e+06 0.00e+00 a 0 HG12.10 QD1.10 168 1.327 0.896 1 T 1.788e+06 0.00e+00 a 0 HG12.10 HG13.10 169 0.883 0.754 1 T 8.971e+06 0.00e+00 a 0 HG13.10 QD1.10 170 2.035 0.940 1 T 1.219e+06 0.00e+00 a 0 - - 172 2.054 0.883 1 T 6.901e+05 0.00e+00 a 0 - - 174 7.303 1.326 1 T 8.014e+04 0.00e+00 a 0 H.10 HG12.10 175 4.288 0.892 1 T 7.789e+04 0.00e+00 a 0 HA.10 HG13.10 176 4.288 1.306 1 T 8.565e+04 0.00e+00 a 0 HA.10 HG12.10 177 3.140 1.593 1 T 7.881e+05 0.00e+00 a 0 HD3.2 HG2.2 178 3.210 1.663 1 T 2.377e+05 0.00e+00 a 0 HD2.2 HB3.2 180 3.207 1.581 1 T 6.489e+05 0.00e+00 a 0 HD2.2 HG2.2 181 3.776 2.404 1 T 1.162e+05 0.00e+00 a 0 HD3.9 HB2.8 182 3.683 2.410 1 T 1.334e+05 0.00e+00 a 0 HD2.9 HB2.8 183 4.347 2.264 1 T 3.165e+05 0.00e+00 a 0 - - 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD3.13 HB3.12 184 4.041 2.984 1 T 1.456e+05 0.00e+00 a 0 HD2.13 HB3.12 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD3.13 HB2.12 185 4.044 3.365 1 T 9.762e+05 0.00e+00 a 0 HD2.13 HB2.12 186 3.911 3.687 1 T 8.880e+06 0.00e+00 a 0 HB2.6 HB3.6 189 3.368 2.981 1 T 1.785e+06 0.00e+00 a 0 HB2.12 HB3.12 190 3.176 2.923 1 T 1.022e+07 0.00e+00 a 0 HB2.11 HB3.11 191 3.005 2.746 1 T 9.769e+06 0.00e+00 a 0 HB2.4 HB3.4 192 2.929 3.187 1 T 9.185e+06 0.00e+00 a 0 HB3.11 HB2.11 193 2.754 3.015 1 T 9.188e+06 0.00e+00 a 0 HB3.4 HB2.4 194 2.479 2.278 1 T 1.212e+07 0.00e+00 a 0 HB2.3 HB3.3 195 2.397 2.109 1 T 4.740e+06 0.00e+00 a 0 HB2.8 HB3.8 196 3.582 3.476 1 T 1.258e+07 0.00e+00 a 0 - - 197 1.936 1.806 1 T 8.457e+06 0.00e+00 a 0 HG2.8 HG3.8 198 1.925 1.694 1 T 4.953e+06 0.00e+00 a 0 - - 199 1.677 1.494 1 T 4.349e+06 0.00e+00 a 0 - - 200 8.439 7.398 1 T 1.308e+05 0.00e+00 a 0 - - 201 7.313 4.281 1 T 1.140e+06 0.00e+00 a 0 H.10 HA.10 202 8.702 1.479 1 T 1.321e+05 0.00e+00 a 0 H.5 HG2.5 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB2.7 203 8.223 1.688 1 T 8.684e+05 0.00e+00 a 0 H.7 HB3.7 204 7.308 0.892 1 T 1.581e+05 0.00e+00 a 0 H.10 HG13.10 205 7.315 0.616 1 T 2.156e+05 0.00e+00 a 0 H.10 QG2.10 206 4.277 2.002 1 T 1.922e+05 0.00e+00 a 0 - - 207 4.257 1.672 1 T 1.717e+05 0.00e+00 a 0 - - 208 4.265 1.596 1 T 2.674e+05 0.00e+00 a 0 - - 209 4.274 1.490 1 T 1.986e+05 0.00e+00 a 0 - - 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD2.13 HB2.13 210 4.040 2.449 1 T 1.151e+05 0.00e+00 a 0 HD3.13 HB2.13 211 3.785 2.252 1 T 2.191e+05 0.00e+00 a 0 HD3.9 HB2.9 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD2.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE3.7 HD3.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD2.7 212 2.932 1.643 1 T 1.437e+06 0.00e+00 a 0 HE2.7 HD3.7 213 2.420 1.808 1 T 9.362e+05 0.00e+00 a 0 HB2.8 HG3.8 214 2.423 1.946 1 T 3.360e+05 0.00e+00 a 0 HB2.8 HG2.8 215 2.457 2.037 1 T 2.024e+06 0.00e+00 a 0 HB2.13 HB3.13 216 2.238 1.910 1 T 1.772e+06 0.00e+00 a 0 HB2.9 HB3.9 217 1.992 1.664 1 T 1.894e+06 0.00e+00 a 0 HB2.2 HB3.2 218 2.105 1.912 1 T 1.102e+06 0.00e+00 a 0 - - 219 2.151 1.906 1 T 3.347e+05 0.00e+00 a 0 - - 220 1.732 1.236 1 T 2.989e+05 0.00e+00 a 0 - - 221 3.914 4.346 1 T 1.054e+06 0.00e+00 a 0 HB2.6 HA.6 222 3.748 4.425 1 T 4.749e+06 0.00e+00 a 0 HA3.1 HA2.1 223 3.720 4.425 1 T 4.814e+06 0.00e+00 a 0 HA3.1 HA2.1 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD2.13 224 3.379 4.043 1 T 8.854e+05 0.00e+00 a 0 HB2.12 HD3.13 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD3.13 225 3.349 4.043 1 T 1.024e+06 0.00e+00 a 0 HB2.12 HD2.13 226 3.204 4.337 1 T 7.409e+05 0.00e+00 a 0 HB2.11 - 227 3.172 4.338 1 T 9.593e+05 0.00e+00 a 0 HB2.11 - 228 3.160 4.525 1 T 4.700e+05 0.00e+00 a 0 HB2.14 HA.14 229 3.117 4.525 1 T 5.787e+05 0.00e+00 a 0 HB2.14 HA.14 230 2.778 4.526 1 T 4.598e+05 0.00e+00 a 0 HB3.14 HA.14 231 2.737 4.526 1 T 3.867e+05 0.00e+00 a 0 HB3.14 HA.14 232 2.289 5.263 1 T 4.713e+05 0.00e+00 a 0 HB3.3 HA.3 233 3.380 4.973 1 T 4.684e+05 0.00e+00 a 0 HB2.12 HA.12 234 3.348 4.972 1 T 5.419e+05 0.00e+00 a 0 HB2.12 HA.12 235 3.177 5.393 1 T 7.590e+05 0.00e+00 a 0 HB2.11 HA.11 236 1.705 4.642 1 T 7.467e+05 0.00e+00 a 0 HB2.7 HA.7 237 2.465 4.428 1 T 1.196e+06 0.00e+00 a 0 HB2.13 HA.13 238 2.288 4.435 1 T 7.043e+05 0.00e+00 a 0 - - 239 2.116 3.782 1 T 1.124e+06 0.00e+00 a 0 HG2.9 HD3.9 240 1.935 3.476 1 T 1.241e+06 0.00e+00 a 0 HG2.8 HD3.8 241 1.807 3.475 1 T 7.628e+05 0.00e+00 a 0 HG3.8 HD3.8 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG3.2 HA.2 242 1.598 4.268 1 T 6.288e+05 0.00e+00 a 0 HG2.2 HA.2 243 1.792 2.406 1 T 1.192e+06 0.00e+00 a 0 HG3.8 HB2.8 244 2.023 2.448 1 T 2.041e+06 0.00e+00 a 0 - - 245 4.334 7.529 1 T 6.506e+05 0.00e+00 a 0 - - 246 4.335 7.313 1 T 6.929e+05 0.00e+00 a 0 - - 247 4.281 7.312 1 T 6.382e+05 0.00e+00 a 0 - - 248 4.273 8.451 1 T 1.914e+06 0.00e+00 a 0 - - 249 3.746 8.392 1 T 8.500e+05 0.00e+00 a 0 - - 250 3.724 8.389 1 T 8.235e+05 0.00e+00 a 0 - - 251 3.914 8.224 1 T 1.021e+06 0.00e+00 a 0 - - 252 3.689 8.220 1 T 5.524e+05 0.00e+00 a 0 - - 253 2.750 8.697 1 T 4.643e+05 0.00e+00 a 0 - - 254 2.478 8.457 1 T 4.574e+05 0.00e+00 a 0 - - 255 1.692 8.718 1 T 6.114e+05 0.00e+00 a 0 - - 256 1.692 8.223 1 T 6.455e+05 0.00e+00 a 0 - - 257 1.993 7.864 1 T 5.170e+05 0.00e+00 a 0 - - 258 1.670 7.867 1 T 3.524e+05 0.00e+00 a 0 - - 259 1.597 7.861 1 T 4.426e+05 0.00e+00 a 0 - - 260 2.923 8.446 1 T 4.796e+05 0.00e+00 a 0 - - 261 3.202 8.958 1 T 2.946e+05 0.00e+00 a 0 - - 262 3.172 8.959 1 T 4.139e+05 0.00e+00 a 0 - - 263 2.974 8.959 1 T 8.239e+05 0.00e+00 a 0 - - 264 3.028 8.720 1 T 2.092e+05 0.00e+00 a 0 - - 265 3.001 8.694 1 T 4.282e+05 0.00e+00 a 0 - - 266 5.392 8.959 1 T 1.211e+06 0.00e+00 a 0 - - 267 5.264 8.690 1 T 8.679e+05 0.00e+00 a 0 - - 268 5.260 8.455 1 T 4.467e+05 0.00e+00 a 0 - - 269 5.392 8.445 1 T 3.850e+05 0.00e+00 a 0 - - 270 1.483 7.314 1 T 3.958e+05 0.00e+00 a 0 - - 271 1.599 3.213 1 T 7.720e+05 0.00e+00 a 0 - - 272 1.595 3.138 1 T 7.184e+05 0.00e+00 a 0 - - 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE2.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD3.7 HE3.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE2.7 273 1.664 2.957 1 T 1.963e+06 0.00e+00 a 0 HD2.7 HE3.7 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE2.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD2.5 HE3.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE2.5 274 1.706 3.018 1 T 1.235e+06 0.00e+00 a 0 HD3.5 HE3.5 275 2.285 2.490 1 T 1.326e+07 0.00e+00 a 0 HB3.3 HB2.3 276 2.117 2.409 1 T 6.980e+06 0.00e+00 a 0 HB3.8 HB2.8 277 3.982 3.869 1 T 3.619e+05 0.00e+00 a 0 - - 278 3.996 3.822 1 T 2.925e+05 0.00e+00 a 0 - - 279 8.957 7.867 1 T 1.537e+05 0.00e+00 a 0 H.12 H.2 280 8.959 8.388 1 T 1.225e+05 0.00e+00 a 0 H.12 H.1 281 8.458 7.200 1 T 1.308e+05 0.00e+00 a 0 H.3 - 282 8.224 7.525 1 T 1.698e+05 0.00e+00 a 0 H.7 H.6 283 7.404 8.876 1 T 2.682e+05 0.00e+00 a 0 - - 284 7.530 1.936 1 T 1.591e+05 0.00e+00 a 0 H.6 HB2.5 285 6.748 0.864 1 T 1.463e+05 0.00e+00 a 0 QE.4 - 286 6.754 1.199 1 T 1.415e+05 0.00e+00 a 0 QE.4 - 287 6.748 1.986 1 T 1.353e+05 0.00e+00 a 0 QE.4 HB2.2 288 6.761 3.681 1 T 1.923e+05 0.00e+00 a 0 QE.4 HB3.6 289 3.692 3.919 1 T 8.476e+06 0.00e+00 a 0 HB3.6 HB2.6 290 2.948 5.401 1 T 3.724e+05 0.00e+00 a 0 HB3.11 HA.11 291 2.927 5.359 1 T 2.021e+05 0.00e+00 a 0 - - 292 3.197 5.395 1 T 7.474e+05 0.00e+00 a 0 - - 293 2.757 3.199 1 T 5.574e+05 0.00e+00 a 0 HB3.14 - 294 2.785 3.136 1 T 3.221e+06 0.00e+00 a 0 HB3.14 HB2.14 295 2.728 3.133 1 T 1.666e+06 0.00e+00 a 0 HB3.14 HB2.14 296 2.735 3.116 1 T 1.262e+06 0.00e+00 a 0 HB3.14 HB2.14 297 3.148 2.804 1 T 1.230e+06 0.00e+00 a 0 - - 298 3.162 2.780 1 T 1.176e+06 0.00e+00 a 0 HB2.14 HB3.14 299 3.112 2.762 1 T 2.949e+06 0.00e+00 a 0 HB2.14 HB3.14 300 3.145 2.700 1 T 6.394e+05 0.00e+00 a 0 HB2.14 - 301 2.973 4.975 1 T 3.072e+05 0.00e+00 a 0 HB3.12 HA.12 302 3.001 3.361 1 T 2.736e+06 0.00e+00 a 0 HB3.12 HB2.12 303 2.950 3.358 1 T 2.000e+06 0.00e+00 a 0 HB3.12 HB2.12 304 2.975 3.341 1 T 2.209e+06 0.00e+00 a 0 HB3.12 HB2.12 305 2.485 5.258 1 T 2.098e+05 0.00e+00 a 0 - - 306 3.015 4.720 1 T 2.152e+05 0.00e+00 a 0 - - 307 2.750 4.733 1 T 1.891e+05 0.00e+00 a 0 - - 308 2.757 7.056 1 T 2.572e+05 0.00e+00 a 0 - - 309 3.000 7.055 1 T 3.507e+05 0.00e+00 a 0 - - 310 1.492 4.347 1 T 1.238e+05 0.00e+00 a 0 - - 311 1.693 4.352 1 T 2.380e+05 0.00e+00 a 0 - - 312 1.369 1.928 1 T 3.256e+05 0.00e+00 a 0 HG3.5 HB2.5 313 1.475 1.933 1 T 5.263e+05 0.00e+00 a 0 HG2.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD2.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HD3.5 HB2.5 314 1.703 1.938 1 T 5.843e+06 0.00e+00 a 0 HB3.5 HB2.5 315 1.813 1.940 1 T 8.705e+06 0.00e+00 a 0 HG3.8 HG2.8 316 1.392 1.489 1 T 8.064e+06 0.00e+00 a 0 HG3.5 HG2.5 317 1.484 1.384 1 T 8.352e+06 0.00e+00 a 0 HG2.5 HG3.5 318 1.501 1.684 1 T 7.328e+06 0.00e+00 a 0 - - 319 1.391 1.662 1 T 3.691e+06 0.00e+00 a 0 - - 320 1.690 1.239 1 T 4.818e+05 0.00e+00 a 0 - - 321 1.984 4.264 1 T 3.219e+05 0.00e+00 a 0 - - 322 1.657 4.272 1 T 3.721e+05 0.00e+00 a 0 - - 323 1.673 3.202 1 T 1.815e+05 0.00e+00 a 0 HB3.2 HD2.2 324 3.479 3.587 1 T 1.259e+07 0.00e+00 a 0 HD3.8 HD2.8 325 3.472 2.408 1 T 1.438e+05 0.00e+00 a 0 HD3.8 HB2.8 326 1.833 3.588 1 T 3.508e+05 0.00e+00 a 0 HG3.8 HD2.8 327 1.788 3.588 1 T 5.167e+05 0.00e+00 a 0 HG3.8 HD2.8 328 1.976 3.589 1 T 4.457e+05 0.00e+00 a 0 - - 329 1.944 3.572 1 T 4.635e+05 0.00e+00 a 0 HG2.8 HD2.8 330 1.930 2.403 1 T 7.167e+05 0.00e+00 a 0 HG2.8 HB2.8 331 2.099 1.808 1 T 5.127e+05 0.00e+00 a 0 HB3.8 HG3.8 332 1.811 2.102 1 T 6.927e+05 0.00e+00 a 0 HG3.8 HB3.8 333 1.954 2.104 1 T 5.389e+05 0.00e+00 a 0 HG2.8 HB3.8 334 2.031 4.413 1 T 2.902e+05 0.00e+00 a 0 HB3.13 HA.13 335 2.097 4.425 1 T 2.370e+05 0.00e+00 a 0 HG2.13 HA.13 336 2.196 4.413 1 T 1.914e+05 0.00e+00 a 0 HG3.13 HA.13 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD2.13 337 2.450 4.052 1 T 1.755e+05 0.00e+00 a 0 HB2.13 HD3.13 338 2.040 2.449 1 T 8.403e+05 0.00e+00 a 0 HB3.13 HB2.13 339 2.201 2.436 1 T 8.570e+05 0.00e+00 a 0 HG3.13 HB2.13 340 2.438 2.197 1 T 5.303e+05 0.00e+00 a 0 - - 341 2.199 2.043 1 T 3.683e+06 0.00e+00 a 0 HG3.13 HB3.13 342 2.215 1.976 1 T 7.279e+05 0.00e+00 a 0 - - 343 2.035 2.198 1 T 1.556e+06 0.00e+00 a 0 HB3.13 HG3.13 344 2.247 3.777 1 T 2.275e+05 0.00e+00 a 0 HB2.9 HD3.9 345 2.151 3.690 1 T 8.621e+05 0.00e+00 a 0 HG2.9 HD2.9 346 2.115 3.679 1 T 8.331e+05 0.00e+00 a 0 HG3.9 HD2.9 347 1.925 3.689 1 T 2.854e+05 0.00e+00 a 0 HB3.9 HD2.9 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG2.9 348 2.249 2.125 1 T 3.134e+06 0.00e+00 a 0 HB2.9 HG3.9 349 1.914 2.248 1 T 2.175e+06 0.00e+00 a 0 HB3.9 HB2.9 350 2.477 4.343 1 T 3.915e+05 0.00e+00 a 0 HB2.3 HG3.3 351 2.296 4.337 1 T 5.725e+05 0.00e+00 a 0 HB3.3 HG3.3 352 1.489 4.284 1 T 3.536e+05 0.00e+00 a 0 HB.10 HA.10 353 1.326 4.282 1 T 1.595e+05 0.00e+00 a 0 HG12.10 HA.10 354 0.606 4.293 1 T 4.548e+05 0.00e+00 a 0 QG2.10 HA.10 355 0.762 4.288 1 T 3.110e+05 0.00e+00 a 0 QD1.10 HA.10 356 0.757 0.892 1 T 1.369e+07 0.00e+00 a 0 QD1.10 HG13.10 357 0.877 1.312 1 T 1.738e+06 0.00e+00 a 0 HG13.10 HG12.10 358 0.876 1.486 1 T 8.531e+05 0.00e+00 a 0 HG13.10 HB.10 359 0.751 1.483 1 T 4.301e+05 0.00e+00 a 0 QD1.10 HB.10 360 0.745 1.314 1 T 4.061e+06 0.00e+00 a 0 QD1.10 HG12.10 361 0.601 1.332 1 T 3.245e+05 0.00e+00 a 0 QG2.10 HG12.10 362 0.631 1.479 1 T 5.532e+04 0.00e+00 a 0 QG2.10 HB.10 363 0.579 1.485 1 T 5.082e+05 0.00e+00 a 0 QG2.10 HB.10 364 0.607 2.761 1 T 3.106e+05 0.00e+00 a 0 QG2.10 HB3.14 365 0.604 7.147 1 T 3.365e+05 0.00e+00 a 0 QG2.10 QE.12 366 1.484 2.756 1 T 2.160e+05 0.00e+00 a 0 HB.10 HB3.14 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB3.7 368 1.212 1.703 1 T 3.611e+05 0.00e+00 a 0 HG3.7 HB2.7 369 1.232 1.598 1 T 9.709e+04 0.00e+00 a 0 - - 370 1.616 1.995 1 T 6.784e+05 0.00e+00 a 0 - - 371 1.580 1.992 1 T 3.506e+05 0.00e+00 a 0 - - 372 1.987 2.246 1 T 5.913e+05 0.00e+00 a 0 - - 373 2.912 2.791 1 T 6.468e+05 0.00e+00 a 0 - - 374 2.882 3.018 1 T 1.350e+06 0.00e+00 a 0 - - 375 1.919 2.135 1 T 2.097e+06 0.00e+00 a 0 HB3.9 HG2.9 376 3.778 4.642 1 T 3.735e+05 0.00e+00 a 0 HD3.9 HA.7 377 3.692 4.647 1 T 2.220e+05 0.00e+00 a 0 HD2.9 HA.7 378 3.590 4.641 1 T 1.859e+05 0.00e+00 a 0 HD2.8 HA.7 379 3.792 4.575 1 T 2.149e+05 0.00e+00 a 0 - - 380 7.057 4.732 1 T 2.028e+05 0.00e+00 a 0 QD.4 HA.4 382 7.056 0.900 1 T 1.842e+05 0.00e+00 a 0 QD.4 HG13.10 383 7.214 5.269 1 T 1.719e+05 0.00e+00 a 0 QD.12 HA.3 384 7.216 5.393 1 T 1.896e+05 0.00e+00 a 0 QD.12 HA.11 385 7.210 5.595 1 T 2.018e+05 0.00e+00 a 0 - - 386 7.406 5.394 1 T 1.262e+05 0.00e+00 a 0 HZ2.3 HA.11 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HD2.5 388 7.045 1.685 1 T 1.106e+05 0.00e+00 a 0 QD.4 HB3.5 389 7.048 1.814 1 T 1.080e+05 0.00e+00 a 0 QD.4 HG3.8 390 7.229 1.132 1 T 1.495e+05 0.00e+00 a 0 - - 391 7.232 1.347 1 T 1.342e+05 0.00e+00 a 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 . . H 1 H . . 12 ppm . . . 4.76 . . 30671 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30671 1 stop_ save_