######################### # 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 31092 _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 2.445 3.754 1 T 3.790e+05 0.00e+00 a 0 HB3.11 HD3.11 2 3.498 1.799 1 T 3.797e+05 0.00e+00 a 0 HD2.11 HB2.11 3 3.002 4.441 1 T 4.094e+06 0.00e+00 a 0 HB2.19 HA.19 4 3.221 4.441 1 T 1.745e+06 0.00e+00 a 0 HB3.19 HA.19 5 7.192 3.219 1 T 2.891e+06 0.00e+00 a 0 QD.19 HB3.19 6 7.192 3.002 1 T 2.782e+06 0.00e+00 a 0 QD.19 HB2.19 7 7.192 4.442 1 T 3.358e+06 0.00e+00 a 0 QD.19 HA.19 8 8.047 7.184 1 T 4.528e+05 0.00e+00 a 0 H.20 QD.19 9 8.646 1.439 1 T 3.715e+05 0.00e+00 a 0 H.13 HG2.13 10 8.646 1.919 1 T 2.269e+06 0.00e+00 a 0 H.13 HB2.13 11 8.646 2.001 1 T 1.959e+06 0.00e+00 a 0 H.13 HB3.13 12 1.863 8.647 1 T 3.495e+05 0.00e+00 a 0 HD3.13 H.13 13 2.960 2.835 1 T 1.772e+07 0.00e+00 a 0 HB3.3 HB2.3 14 2.828 3.000 1 T 9.233e+06 0.00e+00 a 0 HB2.14 HB3.14 15 2.853 2.949 1 T 2.131e+07 0.00e+00 a 0 HB2.17 HB3.17 16 8.302 4.498 1 T 3.199e+06 0.00e+00 a 0 H.17 HA.17 17 8.054 4.451 1 T 3.364e+06 0.00e+00 a 0 H.10 HA.10 18 7.828 1.569 1 T 5.529e+05 0.00e+00 a 0 H.5 HG.5 19 8.409 0.922 1 T 9.207e+05 0.00e+00 a 0 H.16 QD2.16 20 8.046 1.277 1 T 1.661e+06 0.00e+00 a 0 H.2 HG12.2 21 8.046 1.585 1 T 9.982e+05 0.00e+00 a 0 H.2 HG13.2 22 8.491 1.983 1 T 1.725e+06 0.00e+00 a 0 H.3 HB.2 23 2.723 2.214 1 T 2.582e+06 0.00e+00 a 0 HG2.15 HG3.15 24 2.723 2.202 1 T 1.830e+06 0.00e+00 a 0 HG2.15 HB2.15 25 2.723 7.913 1 T 8.594e+05 0.00e+00 a 0 HG2.15 H.15 26 2.927 7.654 1 T 5.372e+05 0.00e+00 a 0 HE3.18 H.18 27 1.864 2.001 1 T 2.786e+06 0.00e+00 a 0 HD3.13 HB3.13 28 1.862 3.882 1 T 1.753e+06 0.00e+00 a 0 HD3.13 HA.13 29 3.499 3.752 1 T 3.790e+06 0.00e+00 a 0 HD2.11 HD3.11 30 2.042 3.753 1 T 1.406e+06 0.00e+00 a 0 HG2.11 HD3.11 31 2.231 3.753 1 T 1.831e+06 0.00e+00 a 0 HG3.11 HD3.11 32 2.231 3.499 1 T 1.108e+06 0.00e+00 a 0 HG3.11 HD2.11 33 2.445 3.499 1 T 5.694e+05 0.00e+00 a 0 HB3.11 HD2.11 34 1.800 2.042 1 T 1.843e+06 0.00e+00 a 0 HB2.11 HG2.11 35 1.798 2.445 1 T 5.130e+06 0.00e+00 a 0 HB2.11 HB3.11 36 2.042 2.232 1 T 6.284e+06 0.00e+00 a 0 HG2.11 HG3.11 37 2.042 2.445 1 T 1.867e+06 0.00e+00 a 0 HG2.11 HB3.11 38 2.232 1.800 1 T 1.560e+06 0.00e+00 a 0 HG3.11 HB2.11 39 2.232 2.445 1 T 1.526e+06 0.00e+00 a 0 HG3.11 HB3.11 40 3.497 2.043 1 T 1.208e+06 0.00e+00 a 0 HD2.11 HG2.11 41 6.836 7.193 1 T 2.080e+07 0.00e+00 a 0 QE.19 QD.19 42 3.002 3.220 1 T 6.403e+06 0.00e+00 a 0 HB2.19 HB3.19 43 7.820 3.219 1 T 2.171e+06 0.00e+00 a 0 H.19 HB3.19 44 7.820 3.002 1 T 2.437e+06 0.00e+00 a 0 H.19 HB2.19 45 7.820 4.442 1 T 1.925e+06 0.00e+00 a 0 H.19 HA.19 46 2.388 4.181 1 T 1.031e+06 0.00e+00 a 0 HG2.20 HA.20 47 2.498 4.181 1 T 5.280e+05 0.00e+00 a 0 HG3.20 HA.20 48 8.047 4.181 1 T 2.721e+06 0.00e+00 a 0 H.20 HA.20 49 8.047 2.388 1 T 4.292e+05 0.00e+00 a 0 H.20 HG2.20 50 8.047 2.047 1 T 2.260e+06 0.00e+00 a 0 H.20 HB2.20 51 8.047 2.143 1 T 9.634e+05 0.00e+00 a 0 H.20 HB3.20 52 2.046 4.182 1 T 1.542e+06 0.00e+00 a 0 HB2.20 HA.20 53 2.143 4.181 1 T 1.599e+06 0.00e+00 a 0 HB3.20 HA.20 54 2.388 2.498 1 T 7.113e+06 0.00e+00 a 0 HG2.20 HG3.20 55 2.143 2.388 1 T 1.846e+06 0.00e+00 a 0 HB3.20 HG2.20 56 2.143 2.498 1 T 1.454e+06 0.00e+00 a 0 HB3.20 HG3.20 57 2.046 2.388 1 T 1.570e+06 0.00e+00 a 0 HB2.20 HG2.20 58 2.046 2.498 1 T 1.491e+06 0.00e+00 a 0 HB2.20 HG3.20 59 1.439 3.882 1 T 9.791e+05 0.00e+00 a 0 HG2.13 HA.13 60 1.642 3.882 1 T 9.159e+05 0.00e+00 a 0 HG3.13 HA.13 61 1.750 3.882 1 T 1.238e+06 0.00e+00 a 0 HD2.13 HA.13 62 2.000 3.882 1 T 1.574e+06 0.00e+00 a 0 HB3.13 HA.13 63 1.440 2.986 1 T 7.687e+05 0.00e+00 a 0 HG2.13 HE2.13 64 1.642 2.986 1 T 1.844e+06 0.00e+00 a 0 HG3.13 HE3.13 65 1.749 2.986 1 T 1.191e+06 0.00e+00 a 0 HD2.13 HE2.13 66 1.864 2.986 1 T 4.864e+05 0.00e+00 a 0 HD3.13 HE3.13 67 1.919 2.986 1 T 3.260e+05 0.00e+00 a 0 HB2.13 HE3.13 68 2.000 2.986 1 T 5.934e+05 0.00e+00 a 0 HB3.13 HE2.13 69 8.646 3.881 1 T 1.523e+06 0.00e+00 a 0 H.13 HA.13 70 3.882 1.919 1 T 1.560e+06 0.00e+00 a 0 HA.13 HB2.13 71 2.001 1.919 1 T 9.876e+06 0.00e+00 a 0 HB3.13 HB2.13 72 1.918 1.750 1 T 2.007e+06 0.00e+00 a 0 HB2.13 HD2.13 73 1.749 1.642 1 T 8.276e+06 0.00e+00 a 0 HD2.13 HG3.13 74 1.749 1.863 1 T 1.319e+07 0.00e+00 a 0 HD2.13 HD3.13 75 1.749 2.000 1 T 1.669e+06 0.00e+00 a 0 HD2.13 HB3.13 76 1.641 1.863 1 T 3.148e+06 0.00e+00 a 0 HG3.13 HD3.13 77 1.641 1.919 1 T 2.392e+06 0.00e+00 a 0 HG3.13 HB2.13 78 1.641 2.000 1 T 2.096e+06 0.00e+00 a 0 HG3.13 HB3.13 79 1.439 1.642 1 T 7.266e+06 0.00e+00 a 0 HG2.13 HG3.13 80 1.439 1.750 1 T 2.194e+06 0.00e+00 a 0 HG2.13 HD2.13 81 1.439 1.863 1 T 1.569e+06 0.00e+00 a 0 HG2.13 HD3.13 82 1.439 1.919 1 T 1.136e+06 0.00e+00 a 0 HG2.13 HB2.13 83 1.439 2.000 1 T 1.139e+06 0.00e+00 a 0 HG2.13 HB3.13 84 8.491 2.835 1 T 2.506e+06 0.00e+00 a 0 H.3 HB2.3 85 8.491 2.960 1 T 2.003e+06 0.00e+00 a 0 H.3 HB3.3 86 2.999 8.470 1 T 1.658e+06 0.00e+00 a 0 HB3.14 H.14 87 8.471 2.827 1 T 1.884e+06 0.00e+00 a 0 H.14 HB2.14 88 8.303 2.853 1 T 2.259e+06 0.00e+00 a 0 H.17 HB2.17 89 8.302 2.949 1 T 3.213e+06 0.00e+00 a 0 H.17 HB3.17 90 1.315 7.526 1 T 1.439e+05 0.00e+00 a 0 HG13.8 H.8 91 1.313 4.258 1 T 1.050e+06 0.00e+00 a 0 HG13.8 HA.8 92 2.050 4.258 1 T 1.885e+06 0.00e+00 a 0 HB.8 HA.8 93 7.526 4.258 1 T 1.497e+06 0.00e+00 a 0 H.8 HA.8 94 7.526 2.049 1 T 2.120e+06 0.00e+00 a 0 H.8 HB.8 95 1.315 2.050 1 T 1.265e+06 0.00e+00 a 0 HG12.8 HB.8 96 0.940 2.050 1 T 6.012e+06 0.00e+00 a 0 QG2.8 HB.8 97 0.940 1.315 1 T 4.350e+06 0.00e+00 a 0 QG2.8 HG12.8 98 1.252 4.088 1 T 4.995e+06 0.00e+00 a 0 QG2.10 HB.10 99 1.252 4.451 1 T 5.817e+06 0.00e+00 a 0 QG2.10 HA.10 100 8.054 4.089 1 T 3.770e+06 0.00e+00 a 0 H.10 HB.10 101 1.699 4.181 1 T 1.879e+06 0.00e+00 a 0 HB2.5 HA.5 102 1.873 4.181 1 T 2.909e+06 0.00e+00 a 0 HB3.5 HA.5 103 7.828 1.699 1 T 2.704e+06 0.00e+00 a 0 H.5 HB2.5 104 7.828 1.873 1 T 2.930e+06 0.00e+00 a 0 H.5 HB3.5 105 7.828 4.181 1 T 3.029e+06 0.00e+00 a 0 H.5 HA.5 106 1.569 1.699 1 T 2.718e+06 0.00e+00 a 0 HG.5 HB2.5 107 1.569 1.873 1 T 7.585e+05 0.00e+00 a 0 HG.5 HB3.5 108 1.874 1.699 1 T 9.412e+06 0.00e+00 a 0 HB3.5 HB2.5 109 0.922 4.159 1 T 6.726e+06 0.00e+00 a 0 QD2.16 HA.16 110 1.757 4.160 1 T 2.170e+06 0.00e+00 a 0 HB2.16 HA.16 111 1.861 4.160 1 T 2.969e+06 0.00e+00 a 0 HB3.16 HA.16 112 8.409 4.160 1 T 1.685e+06 0.00e+00 a 0 H.16 HA.16 113 8.409 1.861 1 T 3.511e+06 0.00e+00 a 0 H.16 HB3.16 114 8.409 1.756 1 T 1.341e+06 0.00e+00 a 0 H.16 HB2.16 115 0.921 1.756 1 T 5.709e+06 0.00e+00 a 0 QD1.16 HB2.16 116 0.921 1.861 1 T 6.642e+06 0.00e+00 a 0 QD2.16 HB3.16 117 1.861 1.756 1 T 1.284e+07 0.00e+00 a 0 HB3.16 HB2.16 118 2.227 3.958 1 T 2.388e+06 0.00e+00 a 0 HB.4 HA.4 119 0.997 3.956 1 T 2.340e+06 0.00e+00 a 0 QG1.4 HA.4 120 1.051 3.957 1 T 3.306e+06 0.00e+00 a 0 QG2.4 HA.4 121 2.228 1.052 1 T 5.276e+06 0.00e+00 a 0 HB.4 QG2.4 122 2.228 0.996 1 T 5.982e+06 0.00e+00 a 0 HB.4 QG1.4 123 8.125 1.052 1 T 2.760e+06 0.00e+00 a 0 H.4 QG2.4 124 8.126 3.958 1 T 1.894e+06 0.00e+00 a 0 H.4 HA.4 125 2.232 3.706 1 T 2.083e+06 0.00e+00 a 0 HB.9 HA.9 126 1.019 3.706 1 T 3.232e+06 0.00e+00 a 0 QG1.9 HA.9 127 1.099 3.706 1 T 3.507e+06 0.00e+00 a 0 QG2.9 HA.9 128 7.838 3.707 1 T 1.737e+06 0.00e+00 a 0 H.9 HA.9 129 7.838 1.099 1 T 2.915e+06 0.00e+00 a 0 H.9 QG2.9 130 1.098 1.019 1 T 2.058e+07 0.00e+00 a 0 QG2.9 QG1.9 131 1.020 2.233 1 T 8.206e+06 0.00e+00 a 0 QG1.9 HB.9 132 1.099 2.233 1 T 5.138e+06 0.00e+00 a 0 QG2.9 HB.9 133 7.200 2.081 1 T 1.891e+06 0.00e+00 a 0 H.12 HB.12 134 7.212 3.672 1 T 1.673e+06 0.00e+00 a 0 H.12 HA.12 135 2.082 3.674 1 T 1.729e+06 0.00e+00 a 0 HB.12 HA.12 136 1.983 4.210 1 T 2.011e+06 0.00e+00 a 0 HB.2 HA.2 137 1.014 4.210 1 T 3.110e+06 0.00e+00 a 0 QG2.2 HA.2 138 8.048 4.211 1 T 2.613e+06 0.00e+00 a 0 H.2 HA.2 139 8.049 1.012 1 T 2.409e+06 0.00e+00 a 0 H.2 QG2.2 140 1.983 1.278 1 T 3.854e+04 0.00e+00 a 0 HB.2 HG12.2 141 1.586 1.983 1 T 2.004e+06 0.00e+00 a 0 HG13.2 HB.2 142 1.277 1.015 1 T 6.986e+05 0.00e+00 a 0 HG12.2 QG2.2 143 1.277 1.585 1 T 7.083e+06 0.00e+00 a 0 HG12.2 HG13.2 144 1.014 4.071 1 T 1.842e+06 0.00e+00 a 0 QG2.1 HA.1 145 1.614 4.071 1 T 9.245e+05 0.00e+00 a 0 HG12.1 HA.1 146 1.614 1.307 1 T 9.624e+06 0.00e+00 a 0 HG12.1 HG13.1 147 1.308 4.072 1 T 1.688e+06 0.00e+00 a 0 HG13.1 HA.1 148 1.996 4.072 1 T 1.801e+06 0.00e+00 a 0 HB.1 HA.1 149 2.201 4.199 1 T 1.662e+06 0.00e+00 a 0 HB2.15 HA.15 150 2.215 4.199 1 T 2.018e+06 0.00e+00 a 0 HG3.15 HA.15 151 2.274 4.199 1 T 2.711e+06 0.00e+00 a 0 HB3.15 HA.15 152 2.724 2.275 1 T 5.673e+06 0.00e+00 a 0 HG2.15 HB3.15 153 7.913 2.275 1 T 2.572e+06 0.00e+00 a 0 H.15 HB3.15 154 7.914 2.214 1 T 2.148e+06 0.00e+00 a 0 H.15 HG3.15 155 7.913 4.199 1 T 1.678e+06 0.00e+00 a 0 H.15 HA.15 156 1.281 4.261 1 T 5.267e+06 0.00e+00 a 0 QG2.6 HB.6 157 1.281 4.051 1 T 3.635e+06 0.00e+00 a 0 QG2.6 HA.6 158 7.976 4.261 1 T 2.577e+06 0.00e+00 a 0 H.6 HB.6 159 7.976 4.051 1 T 3.006e+06 0.00e+00 a 0 H.6 HA.6 160 4.051 4.261 1 T 2.263e+06 0.00e+00 a 0 HA.6 HB.6 161 1.249 7.654 1 T 2.749e+05 0.00e+00 a 0 HG2.18 H.18 162 1.651 7.654 1 T 3.977e+05 0.00e+00 a 0 HD3.18 H.18 163 1.250 4.049 1 T 2.513e+06 0.00e+00 a 0 HG2.18 HA.18 164 1.445 4.049 1 T 7.635e+05 0.00e+00 a 0 HG3.18 HA.18 165 1.815 4.049 1 T 2.380e+06 0.00e+00 a 0 HB3.18 HA.18 166 7.654 1.815 1 T 3.364e+06 0.00e+00 a 0 H.18 HB3.18 167 7.655 4.049 1 T 2.250e+06 0.00e+00 a 0 H.18 HA.18 168 1.651 1.814 1 T 4.142e+06 0.00e+00 a 0 HD2.18 HB3.18 169 1.445 1.651 1 T 6.881e+06 0.00e+00 a 0 HG3.18 HD3.18 170 1.445 1.814 1 T 2.023e+06 0.00e+00 a 0 HG3.18 HB2.18 171 1.250 1.819 1 T 1.826e+06 0.00e+00 a 0 HG2.18 HB2.18 172 1.250 1.651 1 T 3.955e+06 0.00e+00 a 0 HG2.18 HD2.18 173 1.250 1.445 1 T 4.687e+06 0.00e+00 a 0 HG2.18 HG3.18 174 1.250 2.926 1 T 8.296e+05 0.00e+00 a 0 HG2.18 HE3.18 175 1.445 2.926 1 T 7.724e+05 0.00e+00 a 0 HG3.18 HE2.18 176 1.650 2.926 1 T 2.793e+06 0.00e+00 a 0 HD3.18 HE3.18 177 1.814 2.926 1 T 5.435e+05 0.00e+00 a 0 HB3.18 HE2.18 178 0.892 3.672 1 T 3.598e+06 0.00e+00 a 0 QG2.12 HA.12 179 1.614 1.996 1 T 3.364e+06 0.00e+00 a 0 HG12.1 HB.1 180 1.308 1.996 1 T 1.898e+06 0.00e+00 a 0 HG13.1 HB.1 181 1.012 1.996 1 T 4.486e+06 0.00e+00 a 0 QG2.1 HB.1 182 1.013 1.614 1 T 3.326e+06 0.00e+00 a 0 QG2.1 HG12.1 183 1.013 1.308 1 T 4.942e+06 0.00e+00 a 0 QG2.1 HG13.1 184 1.015 1.984 1 T 6.343e+06 0.00e+00 a 0 QG2.2 HB.2 185 1.014 1.585 1 T 4.551e+06 0.00e+00 a 0 QG2.2 HG13.2 186 3.972 4.422 1 T 1.477e+06 0.00e+00 a 0 HB2.7 HA.7 187 4.423 3.972 1 T 4.060e+05 0.00e+00 a 0 HA.7 HB3.7 188 8.004 3.972 1 T 2.624e+06 0.00e+00 a 0 H.7 HB3.7 189 8.006 4.422 1 T 2.310e+06 0.00e+00 a 0 H.7 HA.7 190 1.800 3.753 1 T 4.631e+05 0.00e+00 a 0 HB2.11 HD3.11 191 2.082 0.892 1 T 5.169e+06 0.00e+00 a 0 HB.12 QG2.12 192 1.303 0.892 1 T 3.433e+06 0.00e+00 a 0 HG13.12 QG2.12 193 1.302 2.082 1 T 1.177e+06 0.00e+00 a 0 HG13.12 HB.12 194 2.828 4.476 1 T 3.673e+06 0.00e+00 a 0 HB2.14 HA.14 195 2.200 2.275 1 T 1.409e+07 0.00e+00 a 0 HB2.15 HB3.15 196 1.651 4.049 1 T 8.365e+05 0.00e+00 a 0 HD3.18 HA.18 197 2.046 2.143 1 T 9.258e+06 0.00e+00 a 0 HB2.20 HB3.20 198 8.492 4.630 1 T 2.427e+06 0.00e+00 a 0 H.3 HA.3 199 7.827 3.957 1 T 1.273e+06 0.00e+00 a 0 H.5 HA.4 200 7.526 4.422 1 T 8.613e+05 0.00e+00 a 0 H.8 HA.7 201 7.838 4.257 1 T 1.131e+06 0.00e+00 a 0 H.9 HA.8 202 8.056 3.706 1 T 1.102e+06 0.00e+00 a 0 H.10 HA.9 203 8.646 3.672 1 T 7.305e+05 0.00e+00 a 0 H.13 HA.12 204 8.470 3.881 1 T 7.069e+05 0.00e+00 a 0 H.14 HA.13 205 7.913 4.475 1 T 1.112e+06 0.00e+00 a 0 H.15 HA.14 206 8.410 4.200 1 T 1.151e+06 0.00e+00 a 0 H.16 HA.15 207 8.302 4.160 1 T 1.237e+06 0.00e+00 a 0 H.17 HA.16 208 7.654 4.497 1 T 1.066e+06 0.00e+00 a 0 H.18 HA.17 209 7.819 4.048 1 T 1.462e+06 0.00e+00 a 0 H.19 HA.18 210 8.046 8.491 1 T 8.487e+05 0.00e+00 a 0 H.2 H.3 211 8.493 8.126 1 T 1.204e+06 0.00e+00 a 0 H.3 H.4 212 7.827 8.126 1 T 2.115e+06 0.00e+00 a 0 H.5 H.4 213 7.827 7.975 1 T 3.443e+06 0.00e+00 a 0 H.5 H.6 214 7.976 8.005 1 T 2.043e+07 0.00e+00 a 0 H.6 H.7 215 7.525 8.004 1 T 2.119e+06 0.00e+00 a 0 H.8 H.7 216 7.525 7.838 1 T 2.647e+06 0.00e+00 a 0 H.8 H.9 217 7.838 8.056 1 T 2.612e+06 0.00e+00 a 0 H.9 H.10 218 8.646 7.211 1 T 1.433e+06 0.00e+00 a 0 H.13 H.12 219 8.471 8.647 1 T 1.727e+06 0.00e+00 a 0 H.14 H.13 220 7.914 8.470 1 T 1.773e+06 0.00e+00 a 0 H.15 H.14 221 7.914 8.410 1 T 2.256e+06 0.00e+00 a 0 H.15 H.16 222 8.302 8.410 1 T 2.829e+06 0.00e+00 a 0 H.17 H.16 223 8.302 7.654 1 T 1.701e+06 0.00e+00 a 0 H.17 H.18 224 7.654 7.819 1 T 2.379e+06 0.00e+00 a 0 H.18 H.19 225 7.818 8.047 1 T 2.727e+06 0.00e+00 a 0 H.19 H.20 226 8.126 2.835 1 T 7.761e+05 0.00e+00 a 0 H.4 HB2.3 227 8.126 2.959 1 T 6.768e+05 0.00e+00 a 0 H.4 HB3.3 228 7.976 1.873 1 T 1.221e+06 0.00e+00 a 0 H.6 HB3.5 229 8.004 4.261 1 T 1.672e+06 0.00e+00 a 0 H.7 HB.6 230 7.526 3.973 1 T 8.523e+05 0.00e+00 a 0 H.8 HB3.7 231 2.050 7.838 1 T 1.226e+06 0.00e+00 a 0 HB.8 H.9 232 8.055 2.231 1 T 1.257e+06 0.00e+00 a 0 H.10 HB.9 233 1.799 7.212 1 T 6.808e+05 0.00e+00 a 0 HB2.11 H.12 234 8.646 2.082 1 T 1.884e+06 0.00e+00 a 0 H.13 HB.12 235 8.470 1.919 1 T 1.149e+06 0.00e+00 a 0 H.14 HB2.13 236 7.913 2.828 1 T 8.553e+05 0.00e+00 a 0 H.15 HB2.14 237 7.913 2.999 1 T 1.051e+06 0.00e+00 a 0 H.15 HB3.14 238 8.410 2.200 1 T 8.305e+05 0.00e+00 a 0 H.16 HB2.15 239 8.410 2.275 1 T 1.073e+06 0.00e+00 a 0 H.16 HB3.15 240 8.302 1.757 1 T 1.242e+06 0.00e+00 a 0 H.17 HB2.16 241 8.302 1.861 1 T 1.994e+06 0.00e+00 a 0 H.17 HB3.16 242 7.654 2.949 1 T 1.005e+06 0.00e+00 a 0 H.18 HB3.17 243 2.853 7.654 1 T 1.009e+06 0.00e+00 a 0 HB2.17 H.18 244 7.819 1.815 1 T 1.766e+06 0.00e+00 a 0 H.19 HB2.18 245 8.046 3.002 1 T 6.772e+05 0.00e+00 a 0 H.20 HB2.19 246 8.046 3.220 1 T 8.299e+05 0.00e+00 a 0 H.20 HB3.19 247 7.976 4.630 1 T 4.647e+05 0.00e+00 a 0 H.6 HA.3 248 8.004 3.958 1 T 2.313e+06 0.00e+00 a 0 H.7 HA.4 249 7.526 4.181 1 T 5.128e+05 0.00e+00 a 0 H.8 HA.5 250 7.838 4.050 1 T 1.083e+06 0.00e+00 a 0 H.9 HA.6 251 7.212 3.706 1 T 8.680e+05 0.00e+00 a 0 H.12 HA.9 252 8.470 4.476 1 T 2.826e+06 0.00e+00 a 0 H.14 HA.14 253 7.913 3.673 1 T 7.105e+05 0.00e+00 a 0 H.15 HA.12 254 8.411 3.881 1 T 8.113e+05 0.00e+00 a 0 H.16 HA.13 255 8.302 4.476 1 T 2.130e+06 0.00e+00 a 0 H.17 HA.14 256 7.654 4.198 1 T 8.658e+05 0.00e+00 a 0 H.18 HA.15 257 7.819 4.161 1 T 2.296e+06 0.00e+00 a 0 H.19 HA.16 258 8.047 4.497 1 T 1.327e+06 0.00e+00 a 0 H.20 HA.17 259 2.228 4.072 1 T 8.301e+05 0.00e+00 a 0 HB.4 HA.1 260 1.873 4.210 1 T 1.965e+06 0.00e+00 a 0 HB3.5 HA.2 261 1.699 4.210 1 T 1.487e+06 0.00e+00 a 0 HB2.5 HA.2 262 2.231 4.050 1 T 1.005e+06 0.00e+00 a 0 HB.9 HA.6 263 4.089 4.423 1 T 5.087e+05 0.00e+00 a 0 HB.10 HA.7 264 2.082 3.706 1 T 1.759e+06 0.00e+00 a 0 HB.12 HA.9 265 2.275 3.673 1 T 1.094e+06 0.00e+00 a 0 HB3.15 HA.12 266 2.949 4.475 1 T 2.212e+06 0.00e+00 a 0 HB3.17 HA.14 267 2.852 4.475 1 T 4.219e+06 0.00e+00 a 0 HB2.17 HA.14 268 1.815 4.198 1 T 1.148e+06 0.00e+00 a 0 HB2.18 HA.15 269 3.221 4.160 1 T 6.333e+05 0.00e+00 a 0 HB3.19 HA.16 270 3.002 4.160 1 T 8.386e+05 0.00e+00 a 0 HB2.19 HA.16 271 2.046 4.497 1 T 8.009e+05 0.00e+00 a 0 HB2.20 HA.17 272 7.828 4.071 1 T 1.059e+06 0.00e+00 a 0 H.5 HA.1 273 7.526 3.958 1 T 7.601e+05 0.00e+00 a 0 H.8 HA.4 274 4.051 8.054 1 T 8.482e+05 0.00e+00 a 0 HA.6 H.10 275 8.647 3.706 1 T 5.668e+05 0.00e+00 a 0 H.13 HA.9 276 7.913 4.453 1 T 1.072e+06 0.00e+00 a 0 H.15 HA.11 277 8.302 3.881 1 T 6.047e+05 0.00e+00 a 0 H.17 HA.13 278 7.654 4.475 1 T 1.005e+06 0.00e+00 a 0 H.18 HA.14 279 4.199 7.819 1 T 6.572e+05 0.00e+00 a 0 HA.15 H.19 280 4.160 8.047 1 T 4.945e+05 0.00e+00 a 0 HA.16 H.20 281 8.046 8.126 1 T 1.971e+06 0.00e+00 a 0 H.2 H.4 282 7.976 8.126 1 T 9.820e+05 0.00e+00 a 0 H.6 H.4 283 8.004 7.827 1 T 1.305e+06 0.00e+00 a 0 H.7 H.5 284 7.976 7.525 1 T 5.633e+05 0.00e+00 a 0 H.6 H.8 285 7.526 8.056 1 T 7.089e+05 0.00e+00 a 0 H.8 H.10 286 7.913 8.301 1 T 5.261e+05 0.00e+00 a 0 H.15 H.17 287 7.654 8.046 1 T 5.224e+05 0.00e+00 a 0 H.18 H.20 288 7.826 4.629 1 T 5.103e+05 0.00e+00 a 0 H.5 HA.3 289 7.976 3.956 1 T 9.810e+05 0.00e+00 a 0 H.6 HA.4 290 8.004 4.181 1 T 9.749e+05 0.00e+00 a 0 H.7 HA.5 291 7.526 4.050 1 T 8.416e+05 0.00e+00 a 0 H.8 HA.6 292 8.410 4.475 1 T 5.547e+05 0.00e+00 a 0 H.16 HA.14 293 7.654 4.160 1 T 7.389e+05 0.00e+00 a 0 H.18 HA.16 294 7.820 4.497 1 T 7.395e+05 0.00e+00 a 0 H.19 HA.17 295 3.763 8.055 1 T 8.954e+05 0.00e+00 a 0 HD3.11 H.10 296 3.500 8.055 1 T 7.832e+05 0.00e+00 a 0 HD2.11 H.10 297 2.444 4.453 1 T 2.585e+06 0.00e+00 a 0 HB3.11 HA.11 298 1.800 4.451 1 T 1.695e+06 0.00e+00 a 0 HB2.11 HA.11 299 1.569 4.180 1 T 5.772e+05 0.00e+00 a 0 HG.5 HA.5 300 2.960 4.630 1 T 1.716e+06 0.00e+00 a 0 HB3.3 HA.3 301 2.835 4.630 1 T 1.363e+06 0.00e+00 a 0 HB2.3 HA.3 302 2.949 4.497 1 T 2.547e+06 0.00e+00 a 0 HB3.17 HA.17 303 2.852 4.497 1 T 4.112e+06 0.00e+00 a 0 HB2.17 HA.17 304 3.000 4.475 1 T 3.635e+06 0.00e+00 a 0 HB3.14 HA.14 305 4.088 4.452 1 T 6.670e+05 0.00e+00 a 0 HB.10 HA.10 306 3.882 0.908 1 T 8.501e+05 0.00e+00 a 0 HA.13 QG2.12 307 8.646 0.889 1 T 1.030e+06 0.00e+00 a 0 H.13 QG2.12 308 7.654 1.446 1 T 1.094e+06 0.00e+00 a 0 H.18 HG3.18 309 7.839 2.230 1 T 3.630e+06 0.00e+00 a 0 H.9 HB.9 310 8.126 2.228 1 T 2.296e+06 0.00e+00 a 0 H.4 HB.4 311 7.020 4.181 1 T 5.205e+05 0.00e+00 a 0 H'.21 HA.20 312 6.963 4.180 1 T 4.501e+05 0.00e+00 a 0 H.21 HA.20 313 8.046 7.022 1 T 6.473e+05 0.00e+00 a 0 H.20 H'.21 314 7.022 6.963 1 T 2.137e+07 0.00e+00 a 0 H'.21 H.21 315 7.575 2.832 1 T 1.479e+06 0.00e+00 a 0 HD21.14 HB2.14 316 6.820 2.832 1 T 6.387e+05 0.00e+00 a 0 HD22.14 HB2.14 317 6.819 4.450 1 T 9.921e+05 0.00e+00 a 0 HD22.14 HA.10 318 7.576 4.450 1 T 1.262e+06 0.00e+00 a 0 HD21.14 HA.10 319 7.576 1.249 1 T 1.005e+06 0.00e+00 a 0 HD21.14 QG2.10 320 6.819 1.249 1 T 1.802e+06 0.00e+00 a 0 HD22.14 QG2.10 321 6.819 7.575 1 T 1.460e+07 0.00e+00 a 0 HD22.14 HD21.14 322 7.625 2.960 1 T 1.211e+06 0.00e+00 a 0 HD22.3 HB3.3 323 7.626 6.868 1 T 2.031e+07 0.00e+00 a 0 HD22.3 HD21.3 324 7.271 2.384 1 T 8.091e+05 0.00e+00 a 0 HE21.20 HG2.20 325 7.271 2.493 1 T 4.863e+05 0.00e+00 a 0 HE21.20 HG3.20 326 6.757 2.385 1 T 3.350e+05 0.00e+00 a 0 HE22.20 HG2.20 327 6.754 7.270 1 T 1.904e+07 0.00e+00 a 0 HE22.20 HE21.20 328 0.943 1.569 1 T 3.503e+06 0.00e+00 a 0 QD1.5 HG.5 329 0.942 1.873 1 T 5.127e+06 0.00e+00 a 0 QD1.5 HB3.5 330 1.699 0.943 1 T 2.772e+06 0.00e+00 a 0 HB2.5 QD2.5 331 0.942 4.181 1 T 2.836e+06 0.00e+00 a 0 QD1.5 HA.5 ; 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 . 'not observed' 15.00 ppm . . . 4.698 . . 31092 1 2 . . H 1 H . 'not observed' 15.00 ppm . . . 4.698 . . 31092 1 stop_ save_