######################### # 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 30609 _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 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 4.771 7.673 1 T 6.580e+06 0.00e+00 a 0 43 41 0 2 3.197 7.671 1 T 6.614e+05 0.00e+00 a 0 55 41 0 3 1.835 7.671 1 T 3.431e+06 0.00e+00 a 0 45 41 0 4 1.713 7.671 1 T 4.321e+06 0.00e+00 a 0 46 41 0 5 1.578 7.673 1 T 2.720e+06 0.00e+00 a 0 51 41 0 6 3.203 7.202 1 T 4.217e+06 0.00e+00 a 0 55 57 0 7 4.376 7.671 1 T 2.512e+06 0.00e+00 a 0 32 41 0 8 4.379 9.014 1 T 5.478e+06 0.00e+00 a 0 32 30 0 9 3.857 9.006 1 T 4.513e+06 0.00e+00 a 0 34 30 0 10 3.937 9.009 1 T 5.118e+06 0.00e+00 a 0 35 30 0 11 3.401 9.009 1 T 3.016e+06 0.00e+00 a 0 23 30 0 12 3.025 9.009 1 T 1.407e+06 0.00e+00 a 0 24 30 0 13 4.722 9.006 1 T 2.375e+07 0.00e+00 a 0 21 30 0 14 4.725 8.940 1 T 6.549e+06 0.00e+00 a 0 21 19 0 15 3.022 8.943 1 T 1.310e+07 0.00e+00 a 0 24 19 0 16 3.396 8.940 1 T 6.957e+06 0.00e+00 a 0 23 19 0 17 4.767 8.850 1 T 7.045e+06 0.00e+00 a 0 10 8 0 18 4.764 8.940 1 T 1.678e+07 0.00e+00 a 0 10 19 0 19 2.988 8.847 1 T 6.277e+06 0.00e+00 a 0 12 8 0 20 3.181 8.847 1 T 5.118e+06 0.00e+00 a 0 13 8 0 21 3.176 8.940 1 T 3.299e+06 0.00e+00 a 0 13 19 0 22 2.985 8.935 1 T 9.280e+06 0.00e+00 a 0 12 19 0 23 3.891 8.845 1 T 2.068e+07 0.00e+00 a 0 5 8 0 24 4.210 8.469 1 T 1.618e+07 0.00e+00 a 0 134 132 0 25 1.381 8.467 1 T 1.415e+07 0.00e+00 a 0 135 132 0 26 4.171 8.469 1 T 9.496e+06 0.00e+00 a 0 113 132 0 27 4.169 8.610 1 T 6.526e+06 0.00e+00 a 0 113 111 0 28 1.956 8.610 1 T 7.602e+06 0.00e+00 a 0 115 111 0 29 4.169 1.960 1 T 4.320e+06 0.00e+00 a 0 113 115 0 # 30 4.167 0.950 1 T 8.782e+06 0.00e+00 a 0 0 116 0 31 4.167 0.885 1 T 1.889e+06 0.00e+00 a 0 113 125 0 32 4.167 1.255 1 T 1.274e+06 0.00e+00 a 0 113 122 0 33 4.169 1.441 1 T 1.204e+06 0.00e+00 a 0 113 123 0 34 1.448 8.609 1 T 4.270e+06 0.00e+00 a 0 123 111 0 # 35 1.247 8.606 1 T 6.400e+06 0.00e+00 a 0 122 111 0 36 0.946 8.609 1 T 4.373e+06 0.00e+00 a 0 116 111 0 37 0.886 8.606 1 T 1.399e+06 0.00e+00 a 0 125 111 0 38 0.948 8.468 1 T 3.710e+06 0.00e+00 a 0 116 132 0 39 1.443 8.466 1 T 1.818e+06 0.00e+00 a 0 123 132 0 40 4.890 8.611 1 T 1.298e+07 0.00e+00 a 0 102 111 0 41 4.892 9.091 1 T 3.712e+06 0.00e+00 a 0 102 100 0 42 3.394 8.611 1 T 5.288e+06 0.00e+00 a 0 104 111 0 43 3.392 9.093 1 T 3.363e+06 0.00e+00 a 0 104 100 0 44 2.826 8.609 1 T 2.010e+06 0.00e+00 a 0 105 111 0 45 2.819 9.095 1 T 1.117e+07 0.00e+00 a 0 105 100 0 47 4.773 3.653 1 T 1.142e+07 0.00e+00 a 0 43 79 0 48 4.769 3.573 1 T 1.124e+07 0.00e+00 a 0 43 80 0 49 4.495 3.653 1 T 1.292e+06 0.00e+00 a 0 70 79 0 50 4.490 3.573 1 T 1.283e+06 0.00e+00 a 0 70 80 0 51 4.511 3.617 1 T 1.872e+06 0.00e+00 a 0 86 95 0 52 4.514 3.531 1 T 1.789e+06 0.00e+00 a 0 86 96 0 53 4.516 9.091 1 T 3.512e+07 0.00e+00 a 0 86 100 0 54 7.671 9.010 1 T 1.355e+07 0.00e+00 a 0 41 30 0 55 1.382 8.361 1 T 6.232e+06 0.00e+00 a 0 135 142 0 56 2.803 8.363 1 T 9.629e+06 0.00e+00 a 0 148 142 0 57 4.554 8.359 1 T 9.676e+06 0.00e+00 a 0 144 142 0 58 4.208 8.359 1 T 1.369e+07 0.00e+00 a 0 134 142 0 59 4.553 8.081 1 T 9.975e+06 0.00e+00 a 0 144 157 0 60 2.700 8.081 1 T 6.973e+06 0.00e+00 a 0 161 157 0 61 2.821 8.083 1 T 9.730e+06 0.00e+00 a 0 162 157 0 62 4.931 3.741 1 T 2.820e+06 0.00e+00 a 0 159 185 0 63 4.430 3.738 1 T 1.469e+06 0.00e+00 a 0 174 185 0 64 4.934 8.081 1 T 1.510e+06 0.00e+00 a 0 159 157 0 65 4.432 8.409 1 T 8.604e+06 0.00e+00 a 0 174 188 0 66 4.698 8.409 1 T 7.565e+06 0.00e+00 a 0 190 188 0 67 2.812 8.411 1 T 9.889e+06 0.00e+00 a 0 192 188 0 68 2.894 8.409 1 T 5.583e+06 0.00e+00 a 0 193 188 0 69 2.816 8.289 1 T 2.122e+06 0.00e+00 a 0 192 200 0 70 2.896 8.289 1 T 1.911e+06 0.00e+00 a 0 193 200 0 71 4.702 8.287 1 T 1.445e+07 0.00e+00 a 0 190 200 0 72 4.571 8.285 1 T 4.370e+06 0.00e+00 a 0 202 200 0 # 73 1.680 8.285 1 T 1.842e+07 0.00e+00 a 0 206 200 0 # 208 200 74 0.874 8.287 1 T 1.261e+06 0.00e+00 a 0 209 200 0 75 0.954 8.287 1 T 9.465e+05 0.00e+00 a 0 210 200 0 76 4.568 8.177 1 T 2.067e+07 0.00e+00 a 0 202 222 0 77 4.466 8.174 1 T 5.772e+06 0.00e+00 a 0 224 222 0 78 3.262 8.172 1 T 3.453e+06 0.00e+00 a 0 226 222 0 79 2.943 8.174 1 T 8.990e+06 0.00e+00 a 0 227 222 0 80 8.080 8.363 1 T 4.518e+06 0.00e+00 a 0 157 142 0 82 8.609 9.087 1 T 9.865e+05 0.00e+00 a 0 111 100 0 84 2.696 7.667 1 T 6.175e+06 0.00e+00 a 0 161 167 0 85 2.694 6.993 1 T 1.658e+06 0.00e+00 a 0 161 168 0 86 2.817 6.995 1 T 2.540e+06 0.00e+00 a 0 162 168 0 87 2.821 7.671 1 T 6.815e+06 0.00e+00 a 0 162 167 0 88 2.806 6.971 1 T 2.182e+06 0.00e+00 a 0 148 152 0 89 2.807 7.684 1 T 8.564e+06 0.00e+00 a 0 148 153 0 91 8.173 8.937 1 T 1.178e+06 0.00e+00 a 0 222 19 0 94 4.568 8.938 1 T 2.344e+06 0.00e+00 a 0 202 19 0 # 96 4.506 7.671 1 T 5.785e+05 0.00e+00 a 0 86 41 0 97 3.936 7.673 1 T 2.108e+06 0.00e+00 a 0 35 41 0 98 3.858 7.675 1 T 1.604e+06 0.00e+00 a 0 34 41 0 99 3.658 7.673 1 T 8.082e+05 0.00e+00 a 0 79 41 0 100 3.568 7.675 1 T 1.507e+06 0.00e+00 a 0 80 41 0 101 3.396 7.673 1 T 1.665e+06 0.00e+00 a 0 23 41 0 102 3.025 7.675 1 T 8.475e+05 0.00e+00 a 0 24 41 0 103 0.953 7.673 1 T 7.247e+05 0.00e+00 a 0 210 41 0 104 0.883 7.669 1 T 4.679e+05 0.00e+00 a 0 209 41 0 106 2.366 9.093 1 T 4.106e+06 0.00e+00 a 0 88 100 0 107 2.044 9.093 1 T 2.955e+06 0.00e+00 a 0 89 100 0 108 1.886 9.092 1 T 1.048e+06 0.00e+00 a 0 72 100 0 110 3.393 8.468 1 T 8.787e+05 0.00e+00 a 0 104 132 0 111 2.818 8.468 1 T 6.675e+05 0.00e+00 a 0 105 132 0 112 1.958 8.469 1 T 5.917e+06 0.00e+00 a 0 115 132 0 113 1.248 8.468 1 T 6.958e+05 0.00e+00 a 0 122 132 0 114 0.890 8.469 1 T 6.811e+05 0.00e+00 a 0 125 132 0 117 1.450 8.361 1 T 1.685e+06 0.00e+00 a 0 123 142 0 118 0.950 8.361 1 T 1.817e+06 0.00e+00 a 0 116 142 0 119 0.894 8.359 1 T 6.426e+05 0.00e+00 a 0 125 142 0 120 4.202 8.084 1 T 9.221e+05 0.00e+00 a 0 134 157 0 121 3.731 8.082 1 T 3.716e+06 0.00e+00 a 0 185 157 0 124 1.443 8.081 1 T 1.088e+06 0.00e+00 a 0 123 157 0 125 1.387 8.082 1 T 1.143e+06 0.00e+00 a 0 135 157 0 126 0.952 8.082 1 T 1.251e+06 0.00e+00 a 0 210 157 0 127 3.750 8.410 1 T 4.355e+06 0.00e+00 a 0 185 188 0 128 2.233 8.410 1 T 1.132e+06 0.00e+00 a 0 176 188 0 # 129 1.977 8.410 1 T 4.183e+06 0.00e+00 a 0 180 188 0 # 177 188 131 1.676 8.175 1 T 5.340e+06 0.00e+00 a 0 206 222 0 133 3.179 8.176 1 T 7.935e+05 0.00e+00 a 0 13 222 0 134 2.991 8.175 1 T 4.797e+06 0.00e+00 a 0 12 222 0 135 4.375 8.173 1 T 8.086e+05 0.00e+00 a 0 32 222 0 136 4.426 8.284 1 T 5.444e+05 0.00e+00 a 0 174 200 0 137 4.696 8.175 1 T 1.241e+06 0.00e+00 a 0 190 222 0 138 4.763 8.175 1 T 9.967e+05 0.00e+00 a 0 10 222 0 139 7.681 8.355 1 T 5.549e+05 0.00e+00 a 0 153 142 0 # 142 4.461 3.002 1 T 4.219e+06 0.00e+00 a 0 224 12 0 144 4.572 3.032 1 T 2.847e+06 0.00e+00 a 0 202 24 0 149 4.734 3.033 1 T 4.035e+06 0.00e+00 a 0 0 0 0 153 4.515 1.884 1 T 6.441e+06 0.00e+00 a 0 86 72 0 155 3.657 1.582 1 T 1.343e+06 0.00e+00 a 0 79 51 0 156 3.656 1.712 1 T 1.144e+06 0.00e+00 a 0 79 46 0 157 3.649 1.825 1 T 1.134e+06 0.00e+00 a 0 79 45 0 158 3.587 1.828 1 T 1.236e+06 0.00e+00 a 0 80 45 0 # 159 4.462 3.180 1 T 2.657e+06 0.00e+00 a 0 224 13 0 160 0.875 8.174 1 T 1.259e+06 0.00e+00 a 0 209 222 0 161 0.954 8.176 1 T 7.915e+05 0.00e+00 a 0 210 222 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 . . 30609 1 2 . . H 1 H . . 12 ppm . . . 4.76 . . 30609 1 stop_ save_