######################### # 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 30729 _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 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 1 _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 8.833 5.422 1 T 6.197e+05 0.00e+00 a 0 H.3 HA.3 2 8.434 5.420 1 T 9.081e+05 0.00e+00 a 0 H.4 HA.3 3 8.584 5.222 1 T 1.042e+06 0.00e+00 a 0 H.11 HA.11 4 8.581 3.356 1 T 2.750e+05 0.00e+00 a 0 H.11 HB2.11 5 8.582 2.960 1 T 9.294e+05 0.00e+00 a 0 H.11 HB3.11 6 7.351 4.218 1 T 1.207e+06 0.00e+00 a 0 H.10 HA.10 7 8.581 4.218 1 T 5.354e+06 0.00e+00 a 0 H.11 HA.10 8 7.348 1.531 1 T 8.050e+05 0.00e+00 a 0 H.10 HB.10 9 7.348 1.225 1 T 2.616e+05 0.00e+00 a 0 H.10 HG12.10 10 7.346 0.572 1 T 3.063e+05 0.00e+00 a 0 H.10 QG2.10 11 8.824 2.941 1 T 1.783e+05 0.00e+00 a 0 H.12 HB3.12 12 8.825 3.362 1 T 2.137e+05 0.00e+00 a 0 H.12 HB2.12 13 8.828 5.220 1 T 4.125e+05 0.00e+00 a 0 H.12 HA.11 14 4.044 5.032 1 T 3.414e+06 0.00e+00 a 0 HD2.13 HA.12 15 4.041 2.414 1 T 2.688e+05 0.00e+00 a 0 - - 16 2.418 4.042 1 T 3.226e+05 0.00e+00 a 0 HB2.13 HD3.13 17 2.185 4.038 1 T 1.657e+06 0.00e+00 a 0 HG2.13 HD2.13 18 2.106 4.036 1 T 9.989e+05 0.00e+00 a 0 HG3.13 HD3.13 19 2.052 4.035 1 T 6.164e+05 0.00e+00 a 0 HB3.13 HD2.13 20 4.036 3.349 1 T 1.423e+06 0.00e+00 a 0 HD2.13 HB2.12 21 4.044 2.937 1 T 2.961e+05 0.00e+00 a 0 HD2.13 HB3.12 22 7.975 4.530 1 T 9.639e+05 0.00e+00 a 0 H.14 HA.14 23 7.975 3.101 1 T 2.824e+05 0.00e+00 a 0 - - 24 7.974 2.827 1 T 8.726e+05 0.00e+00 a 0 H.14 HB3.14 25 7.977 4.037 1 T 3.285e+05 0.00e+00 a 0 H.14 HD2.13 26 7.974 4.451 1 T 8.376e+05 0.00e+00 a 0 H.14 HA.13 27 8.177 4.530 1 T 5.537e+05 0.00e+00 a 0 H.1 HA.14 28 7.970 3.906 1 T 1.615e+05 0.00e+00 a 0 H.2 HA3.1 29 7.962 4.306 1 T 1.517e+05 0.00e+00 a 0 H.2 HA2.1 30 8.827 1.998 1 T 1.901e+05 0.00e+00 a 0 H.3 HB2.2 31 8.826 1.879 1 T 4.193e+05 0.00e+00 a 0 H.3 HB3.2 32 8.826 1.649 1 T 1.827e+05 0.00e+00 a 0 H.3 HG3.2 33 8.826 4.474 1 T 5.048e+06 0.00e+00 a 0 H.3 HA.2 34 8.586 5.425 1 T 1.587e+05 0.00e+00 a 0 H.11 HA.3 35 8.749 4.476 1 T 4.755e+06 0.00e+00 a 0 H.5 HA.4 36 8.752 4.023 1 T 3.049e+05 0.00e+00 a 0 H.5 HB.4 37 8.748 1.997 1 T 4.206e+05 0.00e+00 a 0 H.5 HB2.5 38 8.749 1.594 1 T 2.716e+05 0.00e+00 a 0 H.5 HG2.5 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HD3.5 39 8.749 1.773 1 T 1.510e+06 0.00e+00 a 0 H.5 HB3.5 40 7.504 4.401 1 T 1.866e+06 0.00e+00 a 0 H.6 HA.6 41 7.502 3.940 1 T 2.709e+05 0.00e+00 a 0 H.6 HB2.6 42 7.503 3.674 1 T 5.658e+05 0.00e+00 a 0 H.6 HB3.6 43 7.503 4.437 1 T 1.254e+06 0.00e+00 a 0 H.6 HA.5 44 8.183 4.389 1 T 1.864e+06 0.00e+00 a 0 H.7 HA.6 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QG2.7 45 8.182 0.837 1 T 3.250e+05 0.00e+00 a 0 H.7 QD1.7 46 8.182 1.061 1 T 2.596e+05 0.00e+00 a 0 H.7 HG13.7 47 8.185 1.453 1 T 4.514e+05 0.00e+00 a 0 H.7 HG12.7 48 8.183 1.806 1 T 1.618e+06 0.00e+00 a 0 H.7 HB.7 50 5.096 4.311 1 T 6.186e+05 0.00e+00 a 0 HA.8 HA.7 51 4.310 5.095 1 T 1.245e+06 0.00e+00 a 0 HA.7 HA.8 52 3.501 5.100 1 T 1.343e+05 0.00e+00 a 0 HD3.8 HA.8 53 3.604 2.412 1 T 2.117e+05 0.00e+00 a 0 HD2.8 HB2.8 54 3.497 2.409 1 T 3.989e+05 0.00e+00 a 0 HD3.8 HB2.8 55 3.616 1.952 1 T 1.101e+06 0.00e+00 a 0 - - 56 3.607 1.831 1 T 1.537e+06 0.00e+00 a 0 HD2.8 HG3.8 57 2.410 5.092 1 T 1.099e+06 0.00e+00 a 0 HB2.8 HA.8 58 1.817 5.098 1 T 1.858e+05 0.00e+00 a 0 HG3.8 HA.8 59 1.939 5.096 1 T 1.115e+05 0.00e+00 a 0 HG2.8 HA.8 60 2.054 5.095 1 T 8.311e+05 0.00e+00 a 0 HB3.8 HA.8 61 3.784 5.095 1 T 2.794e+06 0.00e+00 a 0 HD2.9 HA.8 62 3.707 5.095 1 T 2.137e+06 0.00e+00 a 0 HD3.9 HA.8 63 2.409 4.331 1 T 1.067e+06 0.00e+00 a 0 HB2.9 HA.9 64 2.143 4.333 1 T 6.767e+05 0.00e+00 a 0 HG2.9 HA.9 65 3.784 2.408 1 T 5.889e+05 0.00e+00 a 0 HD2.9 HB2.9 66 3.707 2.410 1 T 5.107e+05 0.00e+00 a 0 HD3.9 HB2.9 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HG2.9 67 3.786 2.148 1 T 2.818e+06 0.00e+00 a 0 HD2.9 HB3.9 68 3.710 2.152 1 T 1.812e+06 0.00e+00 a 0 HD3.9 HG3.9 69 8.826 4.682 1 T 9.391e+05 0.00e+00 a 0 H.3 HB3.3 70 7.570 1.672 1 T 2.142e+05 0.00e+00 a 0 HE.2 HG2.2 72 7.567 1.619 1 T 2.241e+05 0.00e+00 a 0 HE.2 HG3.2 73 7.570 1.999 1 T 4.158e+05 0.00e+00 a 0 HE.2 HB2.2 74 3.509 2.044 1 T 2.039e+05 0.00e+00 a 0 - - 75 7.432 2.959 1 T 2.075e+06 0.00e+00 a 0 HE2.3 HB3.11 76 7.432 3.354 1 T 6.495e+05 0.00e+00 a 0 HE2.3 HB2.12 77 7.431 2.409 1 T 4.582e+05 0.00e+00 a 0 HE2.3 HB2.9 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HB3.9 78 7.432 2.118 1 T 1.577e+06 0.00e+00 a 0 HE2.3 HG2.9 79 7.430 4.231 1 T 1.363e+05 0.00e+00 a 0 HE2.3 HA.10 80 7.432 4.453 1 T 1.007e+05 0.00e+00 a 0 HE2.3 HA.13 81 7.431 5.225 1 T 1.109e+05 0.00e+00 a 0 HE2.3 HA.11 82 7.433 8.577 1 T 3.398e+05 0.00e+00 a 0 HE2.3 H.11 84 7.499 8.751 1 T 5.079e+05 0.00e+00 a 0 H.6 H.5 85 8.748 7.505 1 T 4.494e+05 0.00e+00 a 0 H.5 H.6 86 7.973 8.178 1 T 8.336e+05 0.00e+00 a 0 H.14 H.1 87 8.180 7.969 1 T 8.184e+05 0.00e+00 a 0 H.1 H.14 88 7.975 3.349 1 T 6.484e+05 0.00e+00 a 0 H.14 HB2.12 89 7.974 2.932 1 T 5.047e+05 0.00e+00 a 0 H.14 HB3.12 90 7.348 4.335 1 T 4.598e+06 0.00e+00 a 0 H.10 HA.9 91 8.748 1.212 1 T 4.602e+05 0.00e+00 a 0 H.5 QG2.4 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QD1.7 92 8.751 0.818 1 T 1.802e+05 0.00e+00 a 0 H.5 QG2.7 93 8.581 0.575 1 T 3.835e+05 0.00e+00 a 0 H.11 QG2.10 94 8.582 0.856 1 T 1.196e+05 0.00e+00 a 0 H.11 HG13.10 95 8.582 1.227 1 T 1.964e+05 0.00e+00 a 0 H.11 HG12.10 96 7.502 1.212 1 T 3.662e+05 0.00e+00 a 0 H.6 QG2.4 97 7.506 2.060 1 T 2.249e+05 0.00e+00 a 0 - - 98 7.504 2.420 1 T 1.768e+05 0.00e+00 a 0 - - 99 8.184 3.680 1 T 6.580e+05 0.00e+00 a 0 H.7 HB3.6 100 8.178 4.080 1 T 4.383e+05 0.00e+00 a 0 - - 101 7.252 5.033 1 T 7.817e+05 0.00e+00 a 0 QD.12 HA.12 102 7.248 5.217 1 T 7.087e+05 0.00e+00 a 0 QD.12 HA.11 103 7.253 4.046 1 T 6.918e+05 0.00e+00 a 0 QD.12 HD3.13 104 7.252 3.347 1 T 1.319e+06 0.00e+00 a 0 QD.12 HB2.12 105 7.252 2.929 1 T 2.122e+06 0.00e+00 a 0 QD.12 HB3.12 106 7.248 3.153 1 T 4.196e+05 0.00e+00 a 0 - HD3.2 107 7.255 1.994 1 T 8.948e+05 0.00e+00 a 0 QD.12 HB2.2 108 7.258 2.316 1 T 5.469e+05 0.00e+00 a 0 QD.12 - 109 7.255 0.572 1 T 1.087e+06 0.00e+00 a 0 QD.12 QG2.10 110 7.254 0.755 1 T 3.145e+05 0.00e+00 a 0 - - 111 8.181 3.933 1 T 3.894e+06 0.00e+00 a 0 H.1 HA3.1 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA.7 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.7 HA2.1 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA.7 112 8.170 4.305 1 T 1.334e+06 0.00e+00 a 0 H.1 HA2.1 113 7.350 0.862 1 T 1.980e+05 0.00e+00 a 0 H.10 HG13.10 114 7.592 3.185 1 T 5.040e+05 0.00e+00 a 0 HE.2 HD2.2 115 7.540 3.186 1 T 2.591e+05 0.00e+00 a 0 HE.2 HD2.2 116 7.570 3.133 1 T 8.836e+05 0.00e+00 a 0 HE.2 HD3.2 117 7.567 3.236 1 T 2.091e+05 0.00e+00 a 0 HE.2 - 119 7.504 4.027 1 T 3.016e+05 0.00e+00 a 0 H.6 HB.4 121 7.350 2.108 1 T 2.611e+05 0.00e+00 a 0 H.10 HB3.9 122 7.346 2.413 1 T 2.453e+05 0.00e+00 a 0 H.10 HB2.9 123 5.421 8.434 1 T 1.254e+06 0.00e+00 a 0 HA.3 H.4 124 5.222 8.824 1 T 4.063e+05 0.00e+00 a 0 HA.11 H.12 125 5.412 8.823 1 T 3.672e+05 0.00e+00 a 0 - - 126 5.219 5.421 1 T 8.088e+05 0.00e+00 a 0 - - 127 5.423 5.220 1 T 2.319e+06 0.00e+00 a 0 HA.3 HA.11 128 5.423 4.687 1 T 1.018e+06 0.00e+00 a 0 HA.3 HB2.3 129 3.344 5.221 1 T 8.898e+05 0.00e+00 a 0 HB2.11 HA.11 130 3.371 5.220 1 T 7.881e+05 0.00e+00 a 0 HB2.11 HA.11 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QD1.7 HA.8 131 0.830 5.092 1 T 1.478e+06 0.00e+00 a 0 QG2.7 HA.8 132 3.366 5.032 1 T 7.690e+05 0.00e+00 a 0 HB2.12 HA.12 133 3.334 5.032 1 T 9.206e+05 0.00e+00 a 0 HB2.12 HA.12 134 2.924 5.029 1 T 5.086e+05 0.00e+00 a 0 HB3.12 HA.12 135 3.372 4.678 1 T 1.195e+06 0.00e+00 a 0 HB2.11 HB3.3 136 3.344 4.678 1 T 1.283e+06 0.00e+00 a 0 HB2.11 HB3.3 137 2.958 4.681 1 T 3.854e+05 0.00e+00 a 0 HB3.11 HB2.3 138 3.362 4.031 1 T 1.342e+06 0.00e+00 a 0 HB2.12 HD3.13 139 3.336 4.033 1 T 1.314e+06 0.00e+00 a 0 HB2.12 HD2.13 140 3.084 4.531 1 T 1.053e+06 0.00e+00 a 0 HB2.14 HA.14 141 2.847 4.531 1 T 8.591e+05 0.00e+00 a 0 HB3.14 HA.14 142 2.807 4.529 1 T 4.548e+05 0.00e+00 a 0 HB3.14 HA.14 143 3.120 4.531 1 T 5.328e+05 0.00e+00 a 0 HB2.14 HA.14 144 1.831 3.610 1 T 1.361e+06 0.00e+00 a 0 HG3.8 HD2.8 145 1.819 3.494 1 T 7.637e+05 0.00e+00 a 0 HG3.8 HD3.8 146 1.942 3.610 1 T 1.323e+06 0.00e+00 a 0 HG2.8 HD2.8 147 1.944 3.498 1 T 1.224e+06 0.00e+00 a 0 HG2.8 HD3.8 148 3.499 1.828 1 T 1.452e+06 0.00e+00 a 0 HD3.8 HG3.8 149 2.422 1.831 1 T 2.174e+06 0.00e+00 a 0 - - 150 2.427 1.946 1 T 9.960e+05 0.00e+00 a 0 - - 151 1.818 2.405 1 T 1.841e+06 0.00e+00 a 0 HG3.8 HB2.8 152 1.937 2.405 1 T 1.302e+06 0.00e+00 a 0 HG2.8 HB2.8 153 1.211 4.474 1 T 9.976e+05 0.00e+00 a 0 QG2.4 HA.4 154 0.570 4.215 1 T 9.420e+05 0.00e+00 a 0 QG2.10 HA.10 155 1.217 4.020 1 T 2.208e+06 0.00e+00 a 0 QG2.4 HB.4 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QG2.7 HA.7 156 0.830 4.308 1 T 2.027e+06 0.00e+00 a 0 QD1.7 HA.7 157 1.216 3.678 1 T 6.888e+05 0.00e+00 a 0 QG2.4 HB3.6 158 2.417 4.445 1 T 1.433e+06 0.00e+00 a 0 HB2.13 HA.13 159 1.879 4.472 1 T 6.122e+05 0.00e+00 a 0 HB3.2 HA.2 160 1.646 4.475 1 T 7.739e+05 0.00e+00 a 0 HG2.2 HA.2 161 4.020 4.474 1 T 7.312e+05 0.00e+00 a 0 HB.4 HA.4 162 3.879 4.476 1 T 4.238e+05 0.00e+00 a 0 - - 163 3.931 4.387 1 T 1.144e+06 0.00e+00 a 0 HB2.6 HA.6 164 3.684 4.386 1 T 1.064e+06 0.00e+00 a 0 HB3.6 HA.6 165 3.927 3.676 1 T 1.453e+07 0.00e+00 a 0 HB2.6 HB3.6 166 3.685 3.936 1 T 1.453e+07 0.00e+00 a 0 HB3.6 HB2.6 167 3.908 4.296 1 T 9.258e+06 0.00e+00 a 0 HA3.1 HA2.1 168 1.798 4.305 1 T 4.721e+05 0.00e+00 a 0 HB.7 HA.7 169 0.732 1.234 1 T 6.156e+06 0.00e+00 a 0 QD1.10 HG12.10 170 0.743 1.528 1 T 6.663e+05 0.00e+00 a 0 QD1.10 HB.10 171 1.057 1.455 1 T 7.876e+06 0.00e+00 a 0 HG13.7 HG12.7 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QG2.7 HG13.7 172 0.843 1.061 1 T 1.707e+07 0.00e+00 a 0 QD1.7 HG13.7 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QG2.7 HG12.7 173 0.828 1.453 1 T 7.641e+06 0.00e+00 a 0 QD1.7 HG12.7 174 1.644 3.178 1 T 1.380e+06 0.00e+00 a 0 HG3.2 HD3.2 175 3.777 4.661 1 T 4.158e+05 0.00e+00 a 0 - - 176 3.784 4.315 1 T 6.792e+05 0.00e+00 a 0 HD2.9 HA.9 177 2.840 3.101 1 T 2.388e+07 0.00e+00 a 0 HB3.14 HB2.14 178 8.180 2.927 1 T 2.440e+05 0.00e+00 a 0 H.1 HB3.12 180 8.186 2.001 1 T 1.652e+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 . . 30729 1 stop_ save_