######################### # 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 52415 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name TOCSY_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-H TOCSY' _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 1H #INAME 2 1H 1 8.715 8.716 1 U 2.924e+06 0.00e+00 m 0 25 25 0 2 4.743 8.715 1 U 7.067e+05 0.00e+00 m 0 27 25 0 3 2.765 8.715 1 U 1.513e+06 0.00e+00 m 0 29 25 0 4 2.667 8.715 1 U 1.669e+06 0.00e+00 m 0 30 25 0 5 7.577 7.577 1 U 9.344e+06 0.00e+00 m 0 34 34 0 6 6.901 7.577 1 U 2.596e+06 0.00e+00 m 0 35 34 0 7 6.902 6.902 1 U 1.038e+07 0.00e+00 m 0 35 35 0 8 8.515 8.514 1 U 4.743e+06 0.00e+00 m 0 39 39 0 9 4.247 8.515 1 U 3.546e+06 0.00e+00 m 0 41 39 0 10 1.879 8.514 1 U 3.829e+05 0.00e+00 m 0 43 39 0 11 1.762 8.514 1 U 5.285e+05 0.00e+00 m 0 44 39 0 12 1.635 8.514 1 U 7.895e+05 0.00e+00 m 0 47 39 0 13 3.179 8.513 1 U 1.503e+05 0.00e+00 m 0 51 39 0 14 3.179 8.513 1 U 1.503e+05 0.00e+00 m 0 52 39 0 15 1.876 4.246 1 U 1.071e+05 0.00e+00 m 0 43 41 0 16 1.765 4.246 1 U 1.494e+05 0.00e+00 m 0 44 41 0 17 1.640 4.246 1 U 1.454e+05 0.00e+00 m 0 47 41 0 18 3.169 4.262 1 U 1.313e+05 0.00e+00 m 0 51 41 0 19 3.169 4.262 1 U 1.313e+05 0.00e+00 m 0 52 41 0 20 1.759 1.878 1 U 3.864e+05 0.00e+00 m 0 44 43 0 21 1.634 1.759 1 U 1.154e+06 0.00e+00 m 0 47 44 0 22 1.881 3.179 1 U 1.005e+06 0.00e+00 m 0 43 51 0 23 1.761 3.179 1 U 1.037e+06 0.00e+00 m 0 44 51 0 24 1.635 3.180 1 U 1.672e+06 0.00e+00 m 0 47 51 0 25 1.881 3.179 1 U 1.005e+06 0.00e+00 m 0 43 52 0 26 1.761 3.179 1 U 1.037e+06 0.00e+00 m 0 44 52 0 27 1.635 3.180 1 U 1.672e+06 0.00e+00 m 0 47 52 0 28 4.252 7.240 1 U 1.246e+05 0.00e+00 m 0 41 55 0 29 1.881 7.244 1 U 5.110e+05 0.00e+00 m 0 43 55 0 30 1.760 7.245 1 U 5.226e+05 0.00e+00 m 0 44 55 0 31 1.636 7.245 1 U 7.043e+05 0.00e+00 m 0 47 55 0 32 3.180 7.240 1 U 2.360e+06 0.00e+00 m 0 51 55 0 33 3.180 7.240 1 U 2.360e+06 0.00e+00 m 0 52 55 0 34 8.451 8.452 1 U 3.714e+06 0.00e+00 m 0 65 65 0 35 3.912 8.452 1 U 5.606e+06 0.00e+00 m 0 67 65 0 36 8.175 8.175 1 U 5.364e+06 0.00e+00 m 0 72 72 0 37 3.853 8.175 1 U 5.536e+06 0.00e+00 m 0 74 72 0 38 8.042 8.042 1 U 4.031e+06 0.00e+00 m 0 79 79 0 39 4.410 8.041 1 U 2.435e+06 0.00e+00 m 0 81 79 0 40 2.827 8.042 1 U 3.749e+06 0.00e+00 m 0 83 79 0 41 2.829 4.416 1 U 7.903e+04 0.00e+00 m 0 83 81 0 42 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 91 91 0 43 6.764 6.984 1 U 3.484e+06 0.00e+00 m 0 93 91 0 44 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 98 91 0 45 6.764 6.764 1 U 2.675e+07 0.00e+00 m 0 96 93 0 46 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 91 98 0 47 6.764 6.984 1 U 3.484e+06 0.00e+00 m 0 93 98 0 48 6.984 6.985 1 U 2.222e+07 0.00e+00 m 0 98 98 0 49 4.632 8.278 1 U 1.469e+06 0.00e+00 m 0 104 102 0 50 2.700 8.277 1 U 1.765e+06 0.00e+00 m 0 106 102 0 51 2.557 8.277 1 U 1.959e+06 0.00e+00 m 0 107 102 0 52 7.498 7.498 1 U 9.558e+06 0.00e+00 m 0 111 111 0 53 6.824 7.500 1 U 2.904e+06 0.00e+00 m 0 112 111 0 54 6.826 6.826 1 U 1.081e+07 0.00e+00 m 0 112 112 0 55 4.494 8.065 1 U 1.846e+06 0.00e+00 m 0 118 116 0 56 3.158 8.065 1 U 1.319e+06 0.00e+00 m 0 120 116 0 57 2.973 8.065 1 U 1.635e+06 0.00e+00 m 0 121 116 0 58 3.156 4.497 1 U 7.248e+04 0.00e+00 m 0 120 118 0 59 2.973 4.500 1 U 5.724e+04 0.00e+00 m 0 121 118 0 60 4.496 7.245 1 U 2.560e+04 0.00e+00 m 0 118 128 0 61 4.496 7.245 1 U 2.560e+04 0.00e+00 m 0 118 136 0 62 3.851 8.349 1 U 1.996e+06 0.00e+00 m 0 141 139 0 63 3.915 8.349 1 U 2.033e+06 0.00e+00 m 0 142 139 0 64 3.849 3.921 1 U 1.203e+06 0.00e+00 m 0 141 142 0 65 8.068 8.069 1 U 6.617e+06 0.00e+00 m 0 146 146 0 66 4.322 8.068 1 U 3.194e+06 0.00e+00 m 0 148 146 0 67 1.834 8.068 1 U 5.997e+05 0.00e+00 m 0 150 146 0 68 1.395 8.068 1 U 5.520e+05 0.00e+00 m 0 154 146 0 69 1.733 8.068 1 U 8.376e+05 0.00e+00 m 0 158 146 0 70 1.649 8.068 1 U 7.463e+05 0.00e+00 m 0 159 146 0 71 2.970 8.068 1 U 1.517e+06 0.00e+00 m 0 162 146 0 72 1.833 4.323 1 U 9.960e+04 0.00e+00 m 0 150 148 0 73 1.396 4.323 1 U 5.988e+04 0.00e+00 m 0 154 148 0 74 1.733 4.323 1 U 1.222e+05 0.00e+00 m 0 158 148 0 75 1.645 4.323 1 U 8.140e+04 0.00e+00 m 0 159 148 0 76 2.971 4.323 1 U 3.348e+04 0.00e+00 m 0 162 148 0 77 1.397 1.835 1 U 4.974e+05 0.00e+00 m 0 154 150 0 78 1.648 1.834 1 U 1.062e+06 0.00e+00 m 0 159 150 0 79 1.395 1.731 1 U 5.170e+05 0.00e+00 m 0 154 158 0 80 1.647 1.735 1 U 1.341e+06 0.00e+00 m 0 159 158 0 81 1.397 1.650 1 U 1.182e+06 0.00e+00 m 0 154 159 0 82 1.833 2.971 1 U 6.735e+05 0.00e+00 m 0 150 162 0 83 1.399 2.971 1 U 6.361e+05 0.00e+00 m 0 154 162 0 84 1.732 2.971 1 U 7.165e+05 0.00e+00 m 0 158 162 0 85 1.646 2.971 1 U 1.874e+06 0.00e+00 m 0 159 162 0 86 4.316 7.518 1 U 1.051e+04 0.00e+00 m 0 148 166 0 87 1.837 7.518 1 U 2.300e+05 0.00e+00 m 0 150 166 0 88 1.398 7.518 1 U 3.261e+05 0.00e+00 m 0 154 166 0 89 1.730 7.518 1 U 2.339e+05 0.00e+00 m 0 158 166 0 90 1.646 7.518 1 U 9.766e+05 0.00e+00 m 0 159 166 0 91 2.970 7.518 1 U 1.603e+06 0.00e+00 m 0 162 166 0 92 7.519 7.519 1 U 2.459e+06 0.00e+00 m 0 167 166 0 93 4.450 8.301 1 U 2.120e+06 0.00e+00 m 0 173 171 0 94 3.836 8.299 1 U 7.086e+06 0.00e+00 m 0 175 171 0 95 3.837 4.454 1 U 5.709e+05 0.00e+00 m 0 175 173 0 96 4.108 8.093 1 U 5.285e+06 0.00e+00 m 0 183 181 0 97 2.033 8.093 1 U 1.077e+06 0.00e+00 m 0 185 181 0 98 0.872 8.093 1 U 1.331e+06 0.00e+00 m 0 189 181 0 99 0.838 8.093 1 U 1.302e+06 0.00e+00 m 0 193 181 0 100 2.034 4.106 1 U 4.062e+05 0.00e+00 m 0 185 183 0 101 0.872 4.106 1 U 4.716e+05 0.00e+00 m 0 189 183 0 102 0.838 4.106 1 U 4.478e+05 0.00e+00 m 0 193 183 0 103 2.033 2.033 1 U 2.418e+06 0.00e+00 m 0 185 185 0 104 0.872 2.033 1 U 1.322e+06 0.00e+00 m 0 189 185 0 105 0.838 2.033 1 U 1.343e+06 0.00e+00 m 0 193 185 0 106 4.293 8.304 1 U 3.442e+06 0.00e+00 m 0 201 199 0 107 1.799 8.304 1 U 5.733e+05 0.00e+00 m 0 203 199 0 108 1.699 8.304 1 U 7.510e+05 0.00e+00 m 0 204 199 0 109 1.608 8.304 1 U 7.774e+05 0.00e+00 m 0 207 199 0 110 3.153 8.304 1 U 2.916e+05 0.00e+00 m 0 211 199 0 111 3.153 8.304 1 U 2.916e+05 0.00e+00 m 0 212 199 0 112 7.176 8.305 1 U 1.383e+05 0.00e+00 m 0 218 199 0 113 1.608 4.294 1 U 1.148e+05 0.00e+00 m 0 207 201 0 114 1.700 1.801 1 U 5.151e+05 0.00e+00 m 0 204 203 0 115 1.607 1.801 1 U 9.947e+05 0.00e+00 m 0 207 203 0 116 1.607 1.699 1 U 7.026e+05 0.00e+00 m 0 207 204 0 117 1.801 3.153 1 U 1.172e+06 0.00e+00 m 0 203 211 0 118 1.702 3.153 1 U 1.109e+06 0.00e+00 m 0 204 211 0 119 1.608 3.153 1 U 1.481e+06 0.00e+00 m 0 207 211 0 120 1.801 3.153 1 U 1.172e+06 0.00e+00 m 0 203 212 0 121 1.702 3.153 1 U 1.109e+06 0.00e+00 m 0 204 212 0 122 1.608 3.153 1 U 1.481e+06 0.00e+00 m 0 207 212 0 123 4.294 7.173 1 U 1.853e+05 0.00e+00 m 0 201 218 0 124 1.801 7.173 1 U 6.787e+05 0.00e+00 m 0 203 218 0 125 1.698 7.173 1 U 7.142e+05 0.00e+00 m 0 204 218 0 126 1.607 7.173 1 U 6.541e+05 0.00e+00 m 0 207 218 0 127 3.152 7.173 1 U 3.373e+06 0.00e+00 m 0 211 218 0 128 3.152 7.173 1 U 3.373e+06 0.00e+00 m 0 212 218 0 129 7.174 7.173 1 U 5.940e+06 0.00e+00 m 0 218 218 0 130 4.526 8.265 1 U 2.060e+06 0.00e+00 m 0 227 225 0 131 3.243 8.265 1 U 2.261e+06 0.00e+00 m 0 229 225 0 132 3.091 8.265 1 U 2.573e+06 0.00e+00 m 0 230 225 0 133 7.239 8.265 1 U 1.072e+05 0.00e+00 m 0 238 225 0 134 3.240 4.527 1 U 1.230e+05 0.00e+00 m 0 229 227 0 135 3.093 4.528 1 U 1.884e+05 0.00e+00 m 0 230 227 0 136 3.243 7.241 1 U 3.494e+05 0.00e+00 m 0 229 238 0 137 3.091 7.241 1 U 4.038e+05 0.00e+00 m 0 230 238 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 . 'not observed' 6002.4 Hz . . . . . . 52415 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52415 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 52415 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name TOCSY_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 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 1H #INAME 2 1H 1 3.173 4.257 2 U 4.926e+05 0.00e+00 m 0 6 4 0 2 3.172 7.324 2 U 1.915e+05 0.00e+00 m 0 6 16 0 3 2.827 7.324 2 U 6.922e+04 0.00e+00 m 0 83 16 0 4 4.257 8.715 2 U 7.577e+05 0.00e+00 m 0 4 25 0 5 3.173 8.715 2 U 1.552e+05 0.00e+00 m 0 6 25 0 6 4.746 8.718 2 U 3.410e+04 0.00e+00 m 0 27 25 0 7 2.764 8.715 2 U 1.519e+05 0.00e+00 m 0 29 25 0 8 2.668 8.715 2 U 1.620e+05 0.00e+00 m 0 30 25 0 9 8.517 8.714 2 U 8.064e+04 0.00e+00 m 0 39 25 0 10 2.764 7.578 2 U 7.617e+04 0.00e+00 m 0 29 34 0 11 2.670 7.577 2 U 8.536e+04 0.00e+00 m 0 30 34 0 12 6.901 7.577 2 U 4.484e+06 0.00e+00 m 0 35 34 0 13 2.764 6.903 2 U 7.630e+04 0.00e+00 m 0 29 35 0 14 2.673 6.903 2 U 4.786e+04 0.00e+00 m 0 30 35 0 15 4.745 8.512 2 U 2.416e+05 0.00e+00 m 0 27 39 0 16 2.763 8.515 2 U 4.636e+04 0.00e+00 m 0 29 39 0 17 2.674 8.515 2 U 5.494e+04 0.00e+00 m 0 30 39 0 18 4.250 8.514 2 U 3.048e+05 0.00e+00 m 0 41 39 0 19 1.879 8.514 2 U 1.704e+05 0.00e+00 m 0 43 39 0 20 1.760 8.515 2 U 2.109e+05 0.00e+00 m 0 44 39 0 21 1.635 8.515 2 U 1.417e+05 0.00e+00 m 0 47 39 0 22 3.177 8.513 2 U 3.120e+04 0.00e+00 m 0 51 39 0 23 3.177 8.513 2 U 3.120e+04 0.00e+00 m 0 52 39 0 24 7.239 8.515 2 U 4.331e+04 0.00e+00 m 0 55 39 0 25 8.451 8.514 2 U 4.526e+05 0.00e+00 m 0 65 39 0 26 8.173 8.513 2 U 3.870e+04 0.00e+00 m 0 72 39 0 27 8.043 8.512 2 U 5.366e+04 0.00e+00 m 0 79 39 0 28 2.761 4.255 2 U 1.706e+04 0.00e+00 m 0 29 41 0 29 2.675 4.255 2 U 1.200e+04 0.00e+00 m 0 30 41 0 30 1.881 4.248 2 U 1.998e+05 0.00e+00 m 0 43 41 0 31 1.763 4.248 2 U 1.471e+05 0.00e+00 m 0 44 41 0 32 1.634 4.247 2 U 1.125e+05 0.00e+00 m 0 47 41 0 33 3.177 4.254 2 U 5.000e+05 0.00e+00 m 0 51 41 0 34 3.177 4.254 2 U 5.000e+05 0.00e+00 m 0 52 41 0 35 1.878 3.176 2 U 2.358e+05 0.00e+00 m 0 43 51 0 36 1.761 3.176 2 U 1.449e+05 0.00e+00 m 0 44 51 0 37 1.634 3.177 2 U 7.068e+05 0.00e+00 m 0 47 51 0 38 1.878 3.176 2 U 2.358e+05 0.00e+00 m 0 43 52 0 39 1.761 3.176 2 U 1.449e+05 0.00e+00 m 0 44 52 0 40 1.634 3.177 2 U 7.068e+05 0.00e+00 m 0 47 52 0 41 4.251 7.241 2 U 1.985e+05 0.00e+00 m 0 41 55 0 42 1.878 7.242 2 U 1.377e+04 0.00e+00 m 0 43 55 0 43 1.756 7.242 2 U 1.272e+04 0.00e+00 m 0 44 55 0 44 1.634 7.240 2 U 8.736e+04 0.00e+00 m 0 47 55 0 45 3.178 7.239 2 U 8.617e+05 0.00e+00 m 0 51 55 0 46 3.178 7.239 2 U 8.617e+05 0.00e+00 m 0 52 55 0 47 4.745 8.449 2 U 4.008e+03 0.00e+00 m 0 27 65 0 48 2.760 8.455 2 U 1.386e+04 0.00e+00 m 0 29 65 0 49 4.250 8.452 2 U 5.110e+05 0.00e+00 m 0 41 65 0 50 1.879 8.450 2 U 1.082e+05 0.00e+00 m 0 43 65 0 51 1.763 8.451 2 U 4.219e+04 0.00e+00 m 0 44 65 0 52 1.631 8.452 2 U 6.112e+04 0.00e+00 m 0 47 65 0 53 3.177 8.453 2 U 2.737e+04 0.00e+00 m 0 51 65 0 54 3.177 8.453 2 U 2.737e+04 0.00e+00 m 0 52 65 0 55 3.912 8.452 2 U 1.127e+06 0.00e+00 m 0 67 65 0 56 8.174 8.453 2 U 2.760e+05 0.00e+00 m 0 72 65 0 57 8.044 8.452 2 U 5.878e+04 0.00e+00 m 0 79 65 0 58 4.251 8.175 2 U 7.902e+04 0.00e+00 m 0 41 72 0 59 3.911 8.174 2 U 6.715e+05 0.00e+00 m 0 67 72 0 60 3.854 8.175 2 U 1.156e+06 0.00e+00 m 0 74 72 0 61 8.044 8.177 2 U 4.702e+05 0.00e+00 m 0 79 72 0 62 4.411 8.174 2 U 3.355e+04 0.00e+00 m 0 81 72 0 63 2.828 8.176 2 U 3.557e+04 0.00e+00 m 0 83 72 0 64 6.983 8.177 2 U 2.864e+04 0.00e+00 m 0 91 72 0 65 6.983 8.177 2 U 2.864e+04 0.00e+00 m 0 98 72 0 66 4.250 8.042 2 U 3.387e+04 0.00e+00 m 0 41 79 0 67 3.912 8.040 2 U 5.198e+05 0.00e+00 m 0 67 79 0 68 3.854 8.041 2 U 9.153e+05 0.00e+00 m 0 74 79 0 69 4.410 8.042 2 U 3.480e+05 0.00e+00 m 0 81 79 0 70 2.828 8.042 2 U 9.522e+05 0.00e+00 m 0 83 79 0 71 6.984 8.041 2 U 2.175e+05 0.00e+00 m 0 91 79 0 72 6.787 8.039 2 U 2.814e+04 0.00e+00 m 0 93 79 0 73 6.984 8.041 2 U 2.175e+05 0.00e+00 m 0 98 79 0 74 4.635 8.043 2 U 3.172e+05 0.00e+00 m 0 104 79 0 75 2.828 4.411 2 U 2.783e+05 0.00e+00 m 0 83 81 0 76 4.253 6.986 2 U 3.213e+04 0.00e+00 m 0 41 91 0 77 3.855 6.986 2 U 3.468e+04 0.00e+00 m 0 74 91 0 78 4.412 6.986 2 U 2.767e+05 0.00e+00 m 0 81 91 0 79 2.828 6.986 2 U 8.436e+05 0.00e+00 m 0 83 91 0 80 6.766 6.984 2 U 4.482e+06 0.00e+00 m 0 93 91 0 81 3.161 6.981 2 U 6.777e+03 0.00e+00 m 0 120 91 0 82 2.971 6.987 2 U 5.261e+03 0.00e+00 m 0 121 91 0 83 4.410 6.771 2 U 9.395e+04 0.00e+00 m 0 81 93 0 84 2.829 6.769 2 U 2.716e+05 0.00e+00 m 0 83 93 0 85 4.494 6.770 2 U 7.493e+04 0.00e+00 m 0 118 93 0 86 4.253 6.986 2 U 3.213e+04 0.00e+00 m 0 41 98 0 87 3.855 6.986 2 U 3.468e+04 0.00e+00 m 0 74 98 0 88 4.412 6.986 2 U 2.767e+05 0.00e+00 m 0 81 98 0 89 2.828 6.986 2 U 8.436e+05 0.00e+00 m 0 83 98 0 90 6.766 6.984 2 U 4.482e+06 0.00e+00 m 0 93 98 0 91 3.161 6.981 2 U 6.777e+03 0.00e+00 m 0 120 98 0 92 2.971 6.987 2 U 5.261e+03 0.00e+00 m 0 121 98 0 93 8.174 8.278 2 U 1.531e+05 0.00e+00 m 0 72 102 0 94 3.854 8.277 2 U 5.768e+04 0.00e+00 m 0 74 102 0 95 8.042 8.277 2 U 3.159e+05 0.00e+00 m 0 79 102 0 96 4.410 8.277 2 U 1.010e+06 0.00e+00 m 0 81 102 0 97 2.829 8.277 2 U 3.058e+05 0.00e+00 m 0 83 102 0 98 6.983 8.278 2 U 6.648e+04 0.00e+00 m 0 91 102 0 99 6.983 8.278 2 U 6.648e+04 0.00e+00 m 0 98 102 0 100 4.635 8.277 2 U 3.673e+05 0.00e+00 m 0 104 102 0 101 2.700 8.277 2 U 2.166e+05 0.00e+00 m 0 106 102 0 102 2.558 8.277 2 U 2.433e+05 0.00e+00 m 0 107 102 0 103 7.496 8.278 2 U 2.421e+04 0.00e+00 m 0 111 102 0 104 6.826 8.277 2 U 2.828e+03 0.00e+00 m 0 112 102 0 105 8.065 8.278 2 U 3.515e+05 0.00e+00 m 0 116 102 0 106 3.165 8.276 2 U 5.058e+03 0.00e+00 m 0 120 102 0 107 2.978 8.277 2 U 1.319e+04 0.00e+00 m 0 121 102 0 108 4.630 7.497 2 U 1.821e+04 0.00e+00 m 0 104 111 0 109 2.699 7.500 2 U 7.363e+04 0.00e+00 m 0 106 111 0 110 2.557 7.500 2 U 1.114e+05 0.00e+00 m 0 107 111 0 111 6.826 7.500 2 U 5.082e+06 0.00e+00 m 0 112 111 0 112 2.702 6.827 2 U 5.532e+04 0.00e+00 m 0 106 112 0 113 2.556 6.825 2 U 6.035e+04 0.00e+00 m 0 107 112 0 114 8.042 8.065 2 U 8.362e+06 0.00e+00 m 0 79 116 0 115 4.410 8.065 2 U 1.333e+05 0.00e+00 m 0 81 116 0 116 2.828 8.065 2 U 1.203e+05 0.00e+00 m 0 83 116 0 117 6.983 8.065 2 U 4.072e+04 0.00e+00 m 0 91 116 0 118 6.792 8.065 2 U 2.640e+04 0.00e+00 m 0 93 116 0 119 6.983 8.065 2 U 4.072e+04 0.00e+00 m 0 98 116 0 120 4.634 8.065 2 U 1.009e+06 0.00e+00 m 0 104 116 0 121 2.698 8.065 2 U 1.170e+05 0.00e+00 m 0 106 116 0 122 2.559 8.065 2 U 8.374e+04 0.00e+00 m 0 107 116 0 123 4.496 8.065 2 U 4.537e+05 0.00e+00 m 0 118 116 0 124 3.160 8.065 2 U 3.009e+05 0.00e+00 m 0 120 116 0 125 2.975 8.065 2 U 4.678e+05 0.00e+00 m 0 121 116 0 126 3.162 4.495 2 U 8.017e+04 0.00e+00 m 0 120 118 0 127 2.969 4.495 2 U 6.048e+04 0.00e+00 m 0 121 118 0 128 4.251 7.245 2 U 1.017e+05 0.00e+00 m 0 41 128 0 129 1.875 7.245 2 U 1.501e+04 0.00e+00 m 0 43 128 0 130 1.756 7.245 2 U 6.678e+03 0.00e+00 m 0 44 128 0 131 1.634 7.245 2 U 7.233e+04 0.00e+00 m 0 47 128 0 132 2.817 7.244 2 U 7.946e+04 0.00e+00 m 0 83 128 0 133 4.494 7.245 2 U 4.911e+05 0.00e+00 m 0 118 128 0 134 3.160 7.245 2 U 6.355e+05 0.00e+00 m 0 120 128 0 135 2.974 7.245 2 U 2.332e+05 0.00e+00 m 0 121 128 0 136 2.823 7.312 2 U 4.655e+04 0.00e+00 m 0 83 130 0 137 4.629 7.311 2 U 6.256e+04 0.00e+00 m 0 104 130 0 138 4.494 7.313 2 U 1.813e+04 0.00e+00 m 0 118 130 0 139 3.160 7.311 2 U 1.839e+05 0.00e+00 m 0 120 130 0 140 2.975 7.312 2 U 3.768e+04 0.00e+00 m 0 121 130 0 141 2.823 7.312 2 U 4.655e+04 0.00e+00 m 0 83 134 0 142 4.629 7.311 2 U 6.256e+04 0.00e+00 m 0 104 134 0 143 4.494 7.313 2 U 1.813e+04 0.00e+00 m 0 118 134 0 144 3.160 7.311 2 U 1.839e+05 0.00e+00 m 0 120 134 0 145 2.975 7.312 2 U 3.768e+04 0.00e+00 m 0 121 134 0 146 4.251 7.245 2 U 1.017e+05 0.00e+00 m 0 41 136 0 147 1.875 7.245 2 U 1.501e+04 0.00e+00 m 0 43 136 0 148 1.756 7.245 2 U 6.678e+03 0.00e+00 m 0 44 136 0 149 1.634 7.245 2 U 7.233e+04 0.00e+00 m 0 47 136 0 150 2.817 7.244 2 U 7.946e+04 0.00e+00 m 0 83 136 0 151 4.494 7.245 2 U 4.911e+05 0.00e+00 m 0 118 136 0 152 3.160 7.245 2 U 6.355e+05 0.00e+00 m 0 120 136 0 153 2.974 7.245 2 U 2.332e+05 0.00e+00 m 0 121 136 0 154 8.277 8.349 2 U 3.804e+05 0.00e+00 m 0 102 139 0 155 4.639 8.343 2 U 3.567e+04 0.00e+00 m 0 104 139 0 156 8.064 8.350 2 U 5.429e+05 0.00e+00 m 0 116 139 0 157 4.496 8.349 2 U 5.304e+05 0.00e+00 m 0 118 139 0 158 3.160 8.347 2 U 1.345e+05 0.00e+00 m 0 120 139 0 159 2.970 8.348 2 U 9.328e+04 0.00e+00 m 0 121 139 0 160 3.849 8.351 2 U 5.097e+05 0.00e+00 m 0 141 139 0 161 3.922 8.349 2 U 6.233e+05 0.00e+00 m 0 142 139 0 162 8.069 8.350 2 U 5.319e+05 0.00e+00 m 0 146 139 0 163 4.325 8.349 2 U 2.973e+04 0.00e+00 m 0 148 139 0 164 8.300 8.349 2 U 7.890e+05 0.00e+00 m 0 171 139 0 165 3.851 3.918 2 U 3.736e+06 0.00e+00 m 0 141 142 0 166 3.854 8.068 2 U 5.016e+05 0.00e+00 m 0 74 146 0 167 4.635 8.069 2 U 9.508e+05 0.00e+00 m 0 104 146 0 168 2.698 8.069 2 U 1.145e+05 0.00e+00 m 0 106 146 0 169 2.559 8.069 2 U 8.232e+04 0.00e+00 m 0 107 146 0 170 8.065 8.069 2 U 1.800e+07 0.00e+00 m 0 116 146 0 171 4.496 8.069 2 U 4.366e+05 0.00e+00 m 0 118 146 0 172 3.849 8.069 2 U 5.023e+05 0.00e+00 m 0 141 146 0 173 3.922 8.069 2 U 5.787e+05 0.00e+00 m 0 142 146 0 174 4.325 8.069 2 U 1.780e+05 0.00e+00 m 0 148 146 0 175 1.833 8.068 2 U 2.025e+05 0.00e+00 m 0 150 146 0 176 1.399 8.067 2 U 7.806e+04 0.00e+00 m 0 154 146 0 177 1.733 8.069 2 U 3.272e+05 0.00e+00 m 0 158 146 0 178 1.649 8.069 2 U 5.130e+04 0.00e+00 m 0 159 146 0 179 2.975 8.069 2 U 4.446e+05 0.00e+00 m 0 162 146 0 180 1.702 8.069 2 U 1.477e+05 0.00e+00 m 0 204 146 0 181 1.836 4.324 2 U 1.571e+05 0.00e+00 m 0 150 148 0 182 1.389 4.322 2 U 3.994e+04 0.00e+00 m 0 154 148 0 183 1.732 4.320 2 U 9.537e+04 0.00e+00 m 0 158 148 0 184 1.642 2.964 2 U 6.802e+04 0.00e+00 m 0 159 162 0 185 3.849 8.300 2 U 3.784e+05 0.00e+00 m 0 141 171 0 186 3.921 8.300 2 U 1.455e+05 0.00e+00 m 0 142 171 0 187 8.070 8.300 2 U 5.480e+05 0.00e+00 m 0 146 171 0 188 4.323 8.300 2 U 6.486e+05 0.00e+00 m 0 148 171 0 189 1.832 8.300 2 U 2.399e+05 0.00e+00 m 0 150 171 0 190 1.399 8.300 2 U 2.532e+04 0.00e+00 m 0 154 171 0 191 1.733 8.300 2 U 1.363e+05 0.00e+00 m 0 158 171 0 192 1.647 8.300 2 U 8.380e+04 0.00e+00 m 0 159 171 0 193 2.974 8.300 2 U 1.515e+04 0.00e+00 m 0 162 171 0 194 4.454 8.299 2 U 2.125e+05 0.00e+00 m 0 173 171 0 195 3.838 8.300 2 U 4.508e+05 0.00e+00 m 0 175 171 0 196 8.093 8.300 2 U 5.860e+05 0.00e+00 m 0 181 171 0 197 4.295 8.300 2 U 4.175e+05 0.00e+00 m 0 201 171 0 198 3.839 4.452 2 U 9.990e+04 0.00e+00 m 0 175 173 0 199 8.069 8.093 2 U 4.429e+06 0.00e+00 m 0 146 181 0 200 4.325 8.093 2 U 7.938e+04 0.00e+00 m 0 148 181 0 201 1.733 8.093 2 U 2.309e+04 0.00e+00 m 0 158 181 0 202 4.454 8.093 2 U 4.338e+05 0.00e+00 m 0 173 181 0 203 3.838 8.093 2 U 1.785e+05 0.00e+00 m 0 175 181 0 204 4.105 8.093 2 U 2.154e+05 0.00e+00 m 0 183 181 0 205 2.033 8.093 2 U 1.437e+05 0.00e+00 m 0 185 181 0 206 0.872 8.093 2 U 1.650e+05 0.00e+00 m 0 189 181 0 207 0.838 8.093 2 U 8.339e+04 0.00e+00 m 0 193 181 0 208 1.702 8.093 2 U 5.421e+03 0.00e+00 m 0 204 181 0 209 2.034 4.107 2 U 2.060e+05 0.00e+00 m 0 185 183 0 210 0.872 4.107 2 U 2.081e+05 0.00e+00 m 0 189 183 0 211 0.838 4.107 2 U 2.162e+05 0.00e+00 m 0 193 183 0 212 0.872 2.033 2 U 1.508e+05 0.00e+00 m 0 189 185 0 213 0.838 2.033 2 U 2.062e+05 0.00e+00 m 0 193 185 0 214 4.323 8.304 2 U 6.201e+05 0.00e+00 m 0 148 199 0 215 4.454 8.304 2 U 1.880e+05 0.00e+00 m 0 173 199 0 216 8.093 8.304 2 U 5.695e+05 0.00e+00 m 0 181 199 0 217 4.106 8.304 2 U 6.795e+05 0.00e+00 m 0 183 199 0 218 2.031 8.301 2 U 7.134e+04 0.00e+00 m 0 185 199 0 219 0.872 8.304 2 U 6.139e+04 0.00e+00 m 0 189 199 0 220 0.838 8.304 2 U 4.860e+04 0.00e+00 m 0 193 199 0 221 4.295 8.304 2 U 3.546e+05 0.00e+00 m 0 201 199 0 222 1.803 8.304 2 U 2.290e+05 0.00e+00 m 0 203 199 0 223 1.701 8.304 2 U 1.982e+05 0.00e+00 m 0 204 199 0 224 1.622 8.304 2 U 8.398e+04 0.00e+00 m 0 207 199 0 225 8.265 8.304 2 U 2.867e+06 0.00e+00 m 0 225 199 0 226 1.586 4.293 2 U 2.263e+04 0.00e+00 m 0 207 201 0 227 1.802 3.152 2 U 9.564e+04 0.00e+00 m 0 203 211 0 228 1.701 3.153 2 U 9.160e+04 0.00e+00 m 0 204 211 0 229 1.603 3.153 2 U 3.578e+05 0.00e+00 m 0 207 211 0 230 1.802 3.152 2 U 9.564e+04 0.00e+00 m 0 203 212 0 231 1.701 3.153 2 U 9.160e+04 0.00e+00 m 0 204 212 0 232 1.603 3.153 2 U 3.578e+05 0.00e+00 m 0 207 212 0 233 8.093 8.265 2 U 9.808e+04 0.00e+00 m 0 181 225 0 234 4.106 8.265 2 U 6.302e+04 0.00e+00 m 0 183 225 0 235 4.295 8.265 2 U 4.604e+05 0.00e+00 m 0 201 225 0 236 1.803 8.265 2 U 3.956e+04 0.00e+00 m 0 203 225 0 237 1.701 8.265 2 U 1.672e+04 0.00e+00 m 0 204 225 0 238 1.622 8.265 2 U 9.496e+03 0.00e+00 m 0 207 225 0 239 4.526 8.265 2 U 8.738e+04 0.00e+00 m 0 227 225 0 240 3.241 8.265 2 U 1.838e+04 0.00e+00 m 0 229 225 0 241 3.091 8.265 2 U 4.931e+04 0.00e+00 m 0 230 225 0 242 3.247 4.524 2 U 2.734e+04 0.00e+00 m 0 229 227 0 243 3.089 4.522 2 U 1.322e+04 0.00e+00 m 0 230 227 0 244 3.243 7.241 2 U 1.504e+05 0.00e+00 m 0 229 238 0 245 3.089 7.241 2 U 9.808e+04 0.00e+00 m 0 230 238 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 . 'not observed' 6002.4 Hz . . . . . . 52415 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 52415 2 stop_ save_