######################### # 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 31000 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 4 _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 'modified for non-standard amino acids and cyclic peptide analysis' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 3.639 5.116 1 U 4.680000E+05 0.000000E+00 e 0 0 0 2 3.715 5.117 1 U 5.410000E+05 0.000000E+00 e 0 0 0 3 2.931 4.890 1 U 1.300000E+06 0.000000E+00 e 0 0 0 4 1.797 5.292 1 U 3.520000E+05 0.000000E+00 e 0 0 0 5 1.778 5.119 1 U 2.020000E+05 0.000000E+00 e 0 0 0 6 1.499 5.114 1 U 1.860000E+05 0.000000E+00 e 0 0 0 7 8.771 5.292 1 U 6.860000E+04 0.000000E+00 e 0 0 0 8 8.771 4.902 1 U 1.140000E+05 0.000000E+00 e 0 0 0 9 4.201 5.290 1 U 4.450000E+05 0.000000E+00 e 0 0 0 10 2.931 5.286 1 U 1.180000E+05 0.000000E+00 e 0 0 0 11 1.250 5.284 1 U 2.680000E+05 0.000000E+00 e 0 0 0 12 0.840 5.294 1 U 4.760000E+05 0.000000E+00 e 0 0 0 13 1.379 5.294 1 U 7.600000E+04 0.000000E+00 e 0 0 0 14 1.836 4.189 1 U 7.200000E+04 0.000000E+00 e 0 0 0 15 2.020 4.199 1 U 2.230000E+05 0.000000E+00 e 0 0 0 16 2.302 4.200 1 U 4.320000E+05 0.000000E+00 e 0 0 0 17 5.294 4.202 1 U 5.020000E+05 0.000000E+00 e 0 0 0 18 5.295 2.938 1 U 2.070000E+05 0.000000E+00 e 0 0 0 19 0.897 3.089 1 U 3.850000E+05 0.000000E+00 e 0 0 0 20 0.819 3.089 1 U 2.890000E+05 0.000000E+00 e 0 0 0 21 0.952 3.088 1 U 1.320000E+05 0.000000E+00 e 0 0 0 22 1.363 3.089 1 U 1.610000E+05 0.000000E+00 e 0 0 0 23 1.466 3.088 1 U 5.870000E+05 0.000000E+00 e 0 0 0 24 1.782 3.086 1 U 5.790000E+05 0.000000E+00 e 0 0 0 25 2.074 3.088 1 U 3.940000E+05 0.000000E+00 e 0 0 0 26 2.071 2.938 1 U 2.970000E+05 0.000000E+00 e 0 0 0 27 1.798 2.937 1 U 4.690000E+05 0.000000E+00 e 0 0 0 28 1.369 2.938 1 U 1.320000E+05 0.000000E+00 e 0 0 0 29 1.251 2.937 1 U 4.890000E+05 0.000000E+00 e 0 0 0 30 0.842 2.937 1 U 6.140000E+05 0.000000E+00 e 0 0 0 31 5.132 3.093 1 U 7.320000E+04 0.000000E+00 e 0 0 0 32 1.900 4.390 1 U 2.360000E+05 0.000000E+00 e 0 0 0 33 2.232 4.391 1 U 3.670000E+05 0.000000E+00 e 0 0 0 34 1.896 3.715 1 U 3.420000E+05 0.000000E+00 e 0 0 0 35 1.896 3.646 1 U 2.220000E+05 0.000000E+00 e 0 0 0 36 1.988 3.642 1 U 2.080000E+05 0.000000E+00 e 0 0 0 37 1.979 3.712 1 U 1.060000E+05 0.000000E+00 e 0 0 0 38 0.880 3.716 1 U 1.370000E+05 0.000000E+00 e 0 0 0 39 0.882 3.650 1 U 8.290000E+04 0.000000E+00 e 0 0 0 40 1.654 3.532 1 U 2.200000E+05 0.000000E+00 e 0 0 0 41 1.655 3.443 1 U 1.240000E+05 0.000000E+00 e 0 0 0 42 1.843 3.432 1 U 1.710000E+05 0.000000E+00 e 0 0 0 43 1.853 3.538 1 U 1.930000E+05 0.000000E+00 e 0 0 0 44 2.303 3.430 1 U 1.180000E+05 0.000000E+00 e 0 0 0 45 1.501 3.652 1 U 1.420000E+05 0.000000E+00 e 0 0 0 46 5.121 3.641 1 U 5.320000E+05 0.000000E+00 e 0 0 0 47 5.121 3.714 1 U 5.730000E+05 0.000000E+00 e 0 0 0 48 4.201 2.299 1 U 3.190000E+05 0.000000E+00 e 0 0 0 49 4.201 2.029 1 U 1.720000E+05 0.000000E+00 e 0 0 0 50 4.393 2.238 1 U 2.310000E+05 0.000000E+00 e 0 0 0 51 4.381 1.895 1 U 1.040000E+05 0.000000E+00 e 0 0 0 52 4.192 1.658 1 U 4.350000E+04 0.000000E+00 e 0 0 0 53 3.536 1.655 1 U 3.080000E+05 0.000000E+00 e 0 0 0 54 3.438 1.637 1 U 9.720000E+04 0.000000E+00 e 0 0 0 55 3.437 1.849 1 U 2.370000E+05 0.000000E+00 e 0 0 0 56 3.535 1.844 1 U 2.160000E+05 0.000000E+00 e 0 0 0 57 3.436 2.293 1 U 6.570000E+04 0.000000E+00 e 0 0 0 58 3.637 2.229 1 U 8.030000E+04 0.000000E+00 e 0 0 0 59 3.636 1.985 1 U 2.180000E+05 0.000000E+00 e 0 0 0 60 3.711 1.977 1 U 1.350000E+05 0.000000E+00 e 0 0 0 61 3.637 1.897 1 U 1.720000E+05 0.000000E+00 e 0 0 0 62 3.712 1.891 1 U 2.420000E+05 0.000000E+00 e 0 0 0 63 8.011 2.069 1 U 6.120000E+04 0.000000E+00 e 0 0 0 64 8.773 2.071 1 U 9.090000E+04 0.000000E+00 e 0 0 0 65 8.010 1.358 1 U 1.150000E+05 0.000000E+00 e 0 0 0 66 8.012 0.870 1 U 1.400000E+05 0.000000E+00 e 0 0 0 67 5.294 1.791 1 U 2.200000E+05 0.000000E+00 e 0 0 0 68 5.294 1.255 1 U 1.960000E+05 0.000000E+00 e 0 0 0 69 5.295 0.843 1 U 3.640000E+05 0.000000E+00 e 0 0 0 70 2.931 1.795 1 U 1.970000E+05 0.000000E+00 e 0 0 0 71 2.931 1.237 1 U 2.650000E+05 0.000000E+00 e 0 0 0 72 4.903 0.811 1 U 1.990000E+05 0.000000E+00 e 0 0 0 73 4.905 0.845 1 U 1.980000E+05 0.000000E+00 e 0 0 0 74 4.625 0.884 1 U 4.460000E+04 0.000000E+00 e 0 0 0 75 5.120 0.884 1 U 3.310000E+05 0.000000E+00 e 0 0 0 76 3.086 1.775 1 U 3.330000E+05 0.000000E+00 e 0 0 0 77 5.294 1.365 1 U 5.810000E+04 0.000000E+00 e 0 0 0 78 4.493 1.363 1 U 2.180000E+05 0.000000E+00 e 0 0 0 79 5.119 1.782 1 U 1.480000E+05 0.000000E+00 e 0 0 0 80 5.121 1.488 1 U 2.120000E+05 0.000000E+00 e 0 0 0 81 3.642 1.497 1 U 9.630000E+04 0.000000E+00 e 0 0 0 82 3.087 1.474 1 U 2.560000E+05 0.000000E+00 e 0 0 0 83 3.085 2.074 1 U 2.490000E+05 0.000000E+00 e 0 0 0 84 2.929 2.070 1 U 1.110000E+05 0.000000E+00 e 0 0 0 85 2.014 1.647 1 U 1.520000E+05 0.000000E+00 e 0 0 0 86 2.028 1.509 1 U 2.010000E+05 0.000000E+00 e 0 0 0 87 2.300 1.481 1 U 6.870000E+04 0.000000E+00 e 0 0 0 88 1.796 1.253 1 U 1.110000E+06 0.000000E+00 e 0 0 0 89 1.844 1.645 1 U 6.560000E+05 0.000000E+00 e 0 0 0 90 1.649 1.842 1 U 7.540000E+05 0.000000E+00 e 0 0 0 91 1.644 2.016 1 U 1.670000E+05 0.000000E+00 e 0 0 0 92 1.505 2.021 1 U 1.570000E+05 0.000000E+00 e 0 0 0 93 1.483 1.830 1 U 1.030000E+06 0.000000E+00 e 0 0 0 94 1.249 1.794 1 U 1.160000E+06 0.000000E+00 e 0 0 0 95 1.786 1.503 1 U 7.820000E+05 0.000000E+00 e 0 0 0 96 1.839 1.484 1 U 1.200000E+06 0.000000E+00 e 0 0 0 97 0.838 1.242 1 U 2.960000E+05 0.000000E+00 e 0 0 0 98 0.822 1.358 1 U 9.080000E+05 0.000000E+00 e 0 0 0 99 0.820 1.454 1 U 5.530000E+05 0.000000E+00 e 0 0 0 100 0.918 1.500 1 U 4.400000E+05 0.000000E+00 e 0 0 0 101 0.842 1.799 1 U 2.250000E+05 0.000000E+00 e 0 0 0 102 0.952 1.788 1 U 1.200000E+05 0.000000E+00 e 0 0 0 103 0.913 1.844 1 U 2.000000E+05 0.000000E+00 e 0 0 0 104 0.836 2.071 1 U 3.960000E+05 0.000000E+00 e 0 0 0 105 0.878 2.063 1 U 5.080000E+05 0.000000E+00 e 0 0 0 106 3.086 0.901 1 U 2.400000E+05 0.000000E+00 e 0 0 0 107 3.085 0.816 1 U 2.090000E+05 0.000000E+00 e 0 0 0 108 3.636 0.881 1 U 8.940000E+04 0.000000E+00 e 0 0 0 109 3.725 0.879 1 U 1.270000E+05 0.000000E+00 e 0 0 0 110 2.942 0.858 1 U 1.650000E+05 0.000000E+00 e 0 0 0 111 2.930 0.813 1 U 1.650000E+05 0.000000E+00 e 0 0 0 112 2.069 0.909 1 U 3.330000E+05 0.000000E+00 e 0 0 0 113 2.055 0.846 1 U 4.610000E+05 0.000000E+00 e 0 0 0 114 2.068 0.819 1 U 3.790000E+05 0.000000E+00 e 0 0 0 115 1.780 0.944 1 U 1.410000E+05 0.000000E+00 e 0 0 0 116 1.837 0.919 1 U 3.020000E+05 0.000000E+00 e 0 0 0 117 1.839 0.864 1 U 2.420000E+05 0.000000E+00 e 0 0 0 118 1.812 0.847 1 U 2.630000E+05 0.000000E+00 e 0 0 0 119 1.504 0.877 1 U 5.050000E+05 0.000000E+00 e 0 0 0 120 1.360 0.824 1 U 6.770000E+05 0.000000E+00 e 0 0 0 121 1.248 0.824 1 U 3.040000E+05 0.000000E+00 e 0 0 0 122 4.494 0.816 1 U 1.600000E+05 0.000000E+00 e 0 0 0 123 0.820 4.508 1 U 3.050000E+05 0.000000E+00 e 0 0 0 124 1.348 4.494 1 U 3.750000E+05 0.000000E+00 e 0 0 0 125 1.486 4.204 1 U 8.470000E+04 0.000000E+00 e 0 0 0 126 0.882 5.116 1 U 3.520000E+05 0.000000E+00 e 0 0 0 127 0.822 4.888 1 U 2.820000E+05 0.000000E+00 e 0 0 0 128 2.053 4.875 1 U 1.080000E+05 0.000000E+00 e 0 0 0 129 2.931 4.208 1 U 1.000000E+05 0.000000E+00 e 0 0 0 130 0.821 8.766 1 U 1.310000E+05 0.000000E+00 e 0 0 0 131 0.865 7.996 1 U 5.540000E+04 0.000000E+00 e 0 0 0 132 1.349 8.005 1 U 1.070000E+05 0.000000E+00 e 0 0 0 133 2.074 8.016 1 U 7.890000E+04 0.000000E+00 e 0 0 0 134 2.055 8.759 1 U 1.110000E+05 0.000000E+00 e 0 0 0 135 4.904 2.938 1 U 1.720000E+06 0.000000E+00 e 0 0 0 136 2.020 2.303 1 U 6.060000E+05 0.000000E+00 e 0 0 0 137 1.911 2.238 1 U 1.020000E+06 0.000000E+00 e 0 0 0 138 1.857 2.305 1 U 1.670000E+05 0.000000E+00 e 0 0 0 139 2.303 2.033 1 U 8.930000E+05 0.000000E+00 e 0 0 0 140 2.232 1.904 1 U 9.610000E+05 0.000000E+00 e 0 0 0 141 2.232 1.904 1 U 9.610000E+05 0.000000E+00 e 0 0 0 142 2.301 1.856 1 U 1.340000E+05 0.000000E+00 e 0 0 0 143 4.902 2.064 1 U 1.100000E+05 0.000000E+00 e 0 0 0 144 3.074 1.349 1 U 6.420000E+04 0.000000E+00 e 0 0 0 145 0.904 1.470 1 U 3.780000E+05 0.000000E+00 e 0 0 0 146 0.887 1.508 1 U 3.850000E+05 0.000000E+00 e 0 0 0 147 1.781 1.374 1 U 6.720000E+04 0.000000E+00 e 0 0 0 148 2.231 3.656 1 U 7.270000E+04 0.000000E+00 e 0 0 0 149 8.773 0.843 1 U 6.830000E+04 0.000000E+00 e 0 0 0 150 8.757 0.809 1 U 1.080000E+05 0.000000E+00 e 0 0 0 151 5.307 8.778 1 U 4.440000E+04 0.000000E+00 e 0 0 0 152 4.905 8.758 1 U 6.800000E+04 0.000000E+00 e 0 0 0 153 4.493 8.013 1 U 9.960000E+04 0.000000E+00 e 0 0 0 154 3.654 3.717 1 U 1.510000E+06 0.000000E+00 e 0 0 0 155 3.712 3.652 1 U 1.180000E+06 0.000000E+00 e 0 0 0 156 3.436 3.533 1 U 1.700000E+06 0.000000E+00 e 0 0 0 157 3.534 3.439 1 U 1.720000E+06 0.000000E+00 e 0 0 0 158 1.489 2.302 1 U 4.760000E+04 0.000000E+00 e 0 0 0 159 1.651 2.298 1 U 5.650000E+04 0.000000E+00 e 0 0 0 160 1.472 1.792 1 U 3.830000E+05 0.000000E+00 e 0 0 0 161 1.374 1.788 1 U 1.410000E+05 0.000000E+00 e 0 0 0 162 4.202 2.931 1 U 9.870000E+04 0.000000E+00 e 0 0 0 163 1.504 1.788 1 U 1.060000E+06 0.000000E+00 e 0 0 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 . . 6010 Hz . . . 4.63 . . 31000 1 2 . . H 1 H . . 6002 Hz . . . 4.63 . . 31000 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 31000 _Spectral_peak_list.ID 2 _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 'v.1.370 powered by Sparky 3.19' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #FORMAT xeasy2D #INAME 1 H1 #INAME 2 H2 #SPECTRUM NOESY H1 H2 1 2.062 8.767 1 U 2.190000E+06 0.000000E+00 e 0 0 0 2 1.491 8.340 1 U 2.850000E+06 0.000000E+00 e 0 0 0 3 2.031 8.336 1 U 2.560000E+06 0.000000E+00 e 0 0 0 4 0.897 8.012 1 U 2.280000E+06 0.000000E+00 e 0 0 0 5 0.877 8.017 1 U 6.500000E+06 0.000000E+00 e 0 0 0 6 0.819 8.023 1 U 1.510000E+06 0.000000E+00 e 0 0 0 7 1.368 8.019 1 U 4.140000E+06 0.000000E+00 e 0 0 0 8 1.900 8.023 1 U 9.810000E+05 0.000000E+00 e 0 0 0 9 2.064 8.015 1 U 2.540000E+06 0.000000E+00 e 0 0 0 10 4.205 8.761 1 U 2.250000E+06 0.000000E+00 e 0 0 0 11 4.203 8.340 1 U 7.230000E+06 0.000000E+00 e 0 0 0 12 4.903 8.775 1 U 3.640000E+06 0.000000E+00 e 0 0 0 13 5.287 8.776 1 U 2.200000E+06 0.000000E+00 e 0 0 0 14 4.512 8.015 1 U 7.720000E+06 0.000000E+00 e 0 0 0 15 4.589 8.332 1 U 1.510000E+06 0.000000E+00 e 0 0 0 16 4.512 7.299 1 U 4.200000E+06 0.000000E+00 e 0 0 0 17 4.395 7.309 1 U 3.380000E+06 0.000000E+00 e 0 0 0 18 3.712 7.296 1 U 2.170000E+06 0.000000E+00 e 0 0 0 19 3.081 7.296 1 U 1.830000E+06 0.000000E+00 e 0 0 0 20 1.897 7.295 1 U 1.880000E+06 0.000000E+00 e 0 0 0 21 1.468 7.296 1 U 1.670000E+06 0.000000E+00 e 0 0 0 22 1.367 7.296 1 U 5.660000E+06 0.000000E+00 e 0 0 0 23 0.820 7.295 1 U 1.750000E+06 0.000000E+00 e 0 0 0 24 0.847 8.774 1 U 2.040000E+06 0.000000E+00 e 0 0 0 25 0.811 8.776 1 U 4.390000E+06 0.000000E+00 e 0 0 0 26 8.769 8.340 1 U 6.060000E+06 0.000000E+00 e 0 0 0 27 8.333 8.775 1 U 6.900000E+06 0.000000E+00 e 0 0 0 28 7.301 8.013 1 U 4.520000E+06 0.000000E+00 e 0 0 0 29 8.017 7.296 1 U 5.010000E+06 0.000000E+00 e 0 0 0 30 4.202 5.290 1 U 3.560000E+06 0.000000E+00 e 0 0 0 31 3.712 5.130 1 U 2.170000E+06 0.000000E+00 e 0 0 0 32 3.651 5.132 1 U 2.050000E+06 0.000000E+00 e 0 0 0 33 2.305 8.325 1 U 9.250000E+05 0.000000E+00 e 0 0 0 34 3.085 8.010 1 U 1.100000E+06 0.000000E+00 e 0 0 0 35 2.938 8.777 1 U 1.180000E+06 0.000000E+00 e 0 0 0 36 0.841 5.290 1 U 3.110000E+06 0.000000E+00 e 0 0 0 37 0.888 5.146 1 U 2.070000E+06 0.000000E+00 e 0 0 0 38 1.797 5.290 1 U 2.280000E+06 0.000000E+00 e 0 0 0 39 1.852 3.538 1 U 2.280000E+06 0.000000E+00 e 0 0 0 40 1.853 3.451 1 U 1.800000E+06 0.000000E+00 e 0 0 0 41 1.649 3.447 1 U 9.660000E+05 0.000000E+00 e 0 0 0 42 1.637 3.538 1 U 1.120000E+06 0.000000E+00 e 0 0 0 43 1.983 3.639 1 U 1.750000E+06 0.000000E+00 e 0 0 0 44 1.985 3.702 1 U -1.220000E+05 0.000000E+00 e 0 0 0 45 1.899 3.704 1 U 2.020000E+06 0.000000E+00 e 0 0 0 46 1.899 3.639 1 U 1.060000E+06 0.000000E+00 e 0 0 0 47 1.488 3.636 1 U 9.440000E+05 0.000000E+00 e 0 0 0 48 0.890 3.653 1 U 1.110000E+06 0.000000E+00 e 0 0 0 49 0.887 3.725 1 U 6.960000E+05 0.000000E+00 e 0 0 0 50 5.138 3.651 1 U 6.000000E+06 0.000000E+00 e 0 0 0 51 5.138 3.711 1 U 5.630000E+06 0.000000E+00 e 0 0 0 52 5.287 2.935 1 U 3.490000E+06 0.000000E+00 e 0 0 0 53 5.138 3.082 1 U 2.970000E+06 0.000000E+00 e 0 0 0 54 4.899 2.936 1 U 2.920000E+07 0.000000E+00 e 0 0 0 55 4.204 2.935 1 U 2.760000E+06 0.000000E+00 e 0 0 0 56 2.069 3.083 1 U 6.660000E+06 0.000000E+00 e 0 0 0 57 2.061 2.935 1 U 3.810000E+06 0.000000E+00 e 0 0 0 58 1.792 2.935 1 U 4.960000E+06 0.000000E+00 e 0 0 0 59 1.778 3.083 1 U 9.550000E+06 0.000000E+00 e 0 0 0 60 1.471 3.083 1 U 5.650000E+06 0.000000E+00 e 0 0 0 61 1.510 3.083 1 U 3.340000E+06 0.000000E+00 e 0 0 0 62 1.367 3.082 1 U 4.110000E+06 0.000000E+00 e 0 0 0 63 1.369 2.935 1 U 1.410000E+06 0.000000E+00 e 0 0 0 64 1.255 2.935 1 U 5.630000E+06 0.000000E+00 e 0 0 0 65 0.848 2.936 1 U 1.200000E+07 0.000000E+00 e 0 0 0 66 0.900 3.083 1 U 6.990000E+06 0.000000E+00 e 0 0 0 67 0.953 3.083 1 U 2.660000E+06 0.000000E+00 e 0 0 0 68 0.820 3.083 1 U 9.100000E+06 0.000000E+00 e 0 0 0 69 1.905 2.244 1 U 1.380000E+07 0.000000E+00 e 0 0 0 70 2.031 2.320 1 U 8.820000E+06 0.000000E+00 e 0 0 0 71 4.202 2.294 1 U 3.780000E+06 0.000000E+00 e 0 0 0 72 4.395 2.235 1 U 6.930000E+06 0.000000E+00 e 0 0 0 73 5.291 1.795 1 U 2.810000E+06 0.000000E+00 e 0 0 0 74 5.138 1.780 1 U 3.540000E+06 0.000000E+00 e 0 0 0 75 4.896 2.072 1 U 2.040000E+06 0.000000E+00 e 0 0 0 76 5.137 1.481 1 U 2.720000E+06 0.000000E+00 e 0 0 0 77 5.286 1.235 1 U 2.030000E+06 0.000000E+00 e 0 0 0 78 5.292 1.369 1 U 8.960000E+05 0.000000E+00 e 0 0 0 79 5.285 0.815 1 U 1.580000E+06 0.000000E+00 e 0 0 0 80 5.138 0.885 1 U 5.510000E+06 0.000000E+00 e 0 0 0 81 4.899 0.845 1 U 2.730000E+06 0.000000E+00 e 0 0 0 82 4.900 0.815 1 U 3.200000E+06 0.000000E+00 e 0 0 0 83 4.899 0.807 1 U 3.210000E+06 0.000000E+00 e 0 0 0 84 4.897 0.853 1 U 2.640000E+06 0.000000E+00 e 0 0 0 85 4.590 0.874 1 U 3.630000E+06 0.000000E+00 e 0 0 0 86 4.511 0.821 1 U 4.810000E+06 0.000000E+00 e 0 0 0 87 4.506 1.362 1 U 4.040000E+06 0.000000E+00 e 0 0 0 88 4.395 1.900 1 U 4.910000E+06 0.000000E+00 e 0 0 0 89 4.203 2.023 1 U 2.700000E+06 0.000000E+00 e 0 0 0 90 3.644 1.986 1 U 2.930000E+06 0.000000E+00 e 0 0 0 91 3.651 1.895 1 U 2.210000E+06 0.000000E+00 e 0 0 0 92 3.712 1.895 1 U 5.200000E+06 0.000000E+00 e 0 0 0 93 3.537 1.838 1 U 1.800000E+06 0.000000E+00 e 0 0 0 94 3.437 1.857 1 U 1.790000E+06 0.000000E+00 e 0 0 0 95 3.543 1.646 1 U 1.310000E+06 0.000000E+00 e 0 0 0 96 3.644 1.487 1 U 9.910000E+05 0.000000E+00 e 0 0 0 97 3.651 0.884 1 U 1.400000E+06 0.000000E+00 e 0 0 0 98 3.713 0.883 1 U 2.050000E+06 0.000000E+00 e 0 0 0 99 3.085 0.880 1 U 3.860000E+06 0.000000E+00 e 0 0 0 100 3.099 0.797 1 U 1.840000E+05 0.000000E+00 e 0 0 0 101 2.937 0.814 1 U 1.740000E+06 0.000000E+00 e 0 0 0 102 3.084 0.945 1 U 1.730000E+06 0.000000E+00 e 0 0 0 103 3.085 1.367 1 U 2.800000E+06 0.000000E+00 e 0 0 0 104 3.084 1.463 1 U 4.520000E+06 0.000000E+00 e 0 0 0 105 3.084 1.764 1 U 4.440000E+06 0.000000E+00 e 0 0 0 106 3.084 2.063 1 U 4.330000E+06 0.000000E+00 e 0 0 0 107 2.937 2.063 1 U 2.700000E+06 0.000000E+00 e 0 0 0 108 2.937 1.807 1 U 3.200000E+06 0.000000E+00 e 0 0 0 109 2.304 2.019 1 U 1.220000E+07 0.000000E+00 e 0 0 0 110 2.236 1.984 1 U 3.780000E+06 0.000000E+00 e 0 0 0 111 2.239 1.895 1 U 1.720000E+07 0.000000E+00 e 0 0 0 112 2.293 1.843 1 U 1.430000E+06 0.000000E+00 e 0 0 0 113 2.024 1.648 1 U 2.310000E+06 0.000000E+00 e 0 0 0 114 2.031 1.505 1 U 2.060000E+06 0.000000E+00 e 0 0 0 115 1.847 1.647 1 U 1.190000E+07 0.000000E+00 e 0 0 0 116 1.840 1.481 1 U 1.670000E+07 0.000000E+00 e 0 0 0 117 1.778 1.504 1 U 1.910000E+07 0.000000E+00 e 0 0 0 118 1.796 1.236 1 U 9.350000E+06 0.000000E+00 e 0 0 0 119 2.068 0.844 1 U 9.120000E+06 0.000000E+00 e 0 0 0 120 2.072 0.900 1 U 7.970000E+06 0.000000E+00 e 0 0 0 121 2.069 0.873 1 U 1.190000E+07 0.000000E+00 e 0 0 0 122 2.065 0.807 1 U 9.280000E+06 0.000000E+00 e 0 0 0 123 1.797 0.843 1 U 2.550000E+06 0.000000E+00 e 0 0 0 124 1.846 0.875 1 U 3.830000E+06 0.000000E+00 e 0 0 0 125 1.846 0.927 1 U 3.910000E+06 0.000000E+00 e 0 0 0 126 1.770 0.945 1 U 2.060000E+06 0.000000E+00 e 0 0 0 127 1.654 1.854 1 U 1.140000E+07 0.000000E+00 e 0 0 0 128 1.862 2.028 1 U 1.980000E+06 0.000000E+00 e 0 0 0 129 1.499 2.023 1 U 1.460000E+06 0.000000E+00 e 0 0 0 130 1.650 2.033 1 U 5.670000E+05 0.000000E+00 e 0 0 0 131 1.490 1.865 1 U 1.130000E+07 0.000000E+00 e 0 0 0 132 1.506 1.782 1 U 1.980000E+07 0.000000E+00 e 0 0 0 133 1.251 1.809 1 U 8.980000E+06 0.000000E+00 e 0 0 0 134 0.920 1.846 1 U 3.340000E+06 0.000000E+00 e 0 0 0 135 0.870 1.845 1 U 4.380000E+06 0.000000E+00 e 0 0 0 136 0.950 1.780 1 U 2.450000E+06 0.000000E+00 e 0 0 0 137 0.840 1.807 1 U 2.380000E+06 0.000000E+00 e 0 0 0 138 0.811 2.071 1 U 6.950000E+06 0.000000E+00 e 0 0 0 139 0.877 2.069 1 U 6.310000E+06 0.000000E+00 e 0 0 0 140 0.930 1.504 1 U 3.540000E+06 0.000000E+00 e 0 0 0 141 0.821 1.488 1 U 4.160000E+06 0.000000E+00 e 0 0 0 142 0.882 1.481 1 U 5.060000E+06 0.000000E+00 e 0 0 0 143 0.818 1.368 1 U 1.070000E+07 0.000000E+00 e 0 0 0 144 0.841 1.242 1 U 2.830000E+06 0.000000E+00 e 0 0 0 145 1.785 1.365 1 U 2.050000E+06 0.000000E+00 e 0 0 0 146 1.370 0.829 1 U 2.160000E+07 0.000000E+00 e 0 0 0 147 1.489 0.883 1 U 5.830000E+06 0.000000E+00 e 0 0 0 148 7.304 3.083 1 U 2.860000E+06 0.000000E+00 e 0 0 0 149 8.021 3.082 1 U 2.210000E+06 0.000000E+00 e 0 0 0 150 7.304 1.895 1 U 1.650000E+06 0.000000E+00 e 0 0 0 151 7.300 1.452 1 U 1.500000E+06 0.000000E+00 e 0 0 0 152 7.301 1.364 1 U 4.510000E+06 0.000000E+00 e 0 0 0 153 8.018 2.063 1 U 3.190000E+06 0.000000E+00 e 0 0 0 154 8.018 1.365 1 U 4.300000E+06 0.000000E+00 e 0 0 0 155 8.018 0.879 1 U 6.320000E+06 0.000000E+00 e 0 0 0 156 8.771 0.807 1 U 3.480000E+06 0.000000E+00 e 0 0 0 157 8.768 0.845 1 U 1.640000E+06 0.000000E+00 e 0 0 0 158 8.333 1.503 1 U 3.470000E+06 0.000000E+00 e 0 0 0 159 8.333 2.036 1 U 2.750000E+06 0.000000E+00 e 0 0 0 160 8.770 2.059 1 U 2.950000E+06 0.000000E+00 e 0 0 0 161 8.335 2.309 1 U 1.060000E+06 0.000000E+00 e 0 0 0 162 8.772 2.936 1 U 1.170000E+06 0.000000E+00 e 0 0 0 163 8.774 5.289 1 U 1.210000E+06 0.000000E+00 e 0 0 0 164 3.446 3.537 1 U 2.440000E+07 0.000000E+00 e 0 0 0 165 3.534 3.436 1 U 2.460000E+07 0.000000E+00 e 0 0 0 166 3.650 3.710 1 U 2.180000E+07 0.000000E+00 e 0 0 0 167 3.711 3.651 1 U 2.680000E+07 0.000000E+00 e 0 0 0 168 1.856 2.320 1 U 1.960000E+06 0.000000E+00 e 0 0 0 169 1.503 2.289 1 U 5.810000E+05 0.000000E+00 e 0 0 0 170 2.934 1.246 1 U 2.870000E+06 0.000000E+00 e 0 0 0 171 2.936 0.845 1 U 5.960000E+06 0.000000E+00 e 0 0 0 172 4.590 1.481 1 U 1.230000E+06 0.000000E+00 e 0 0 0 173 4.590 1.845 1 U 2.500000E+06 0.000000E+00 e 0 0 0 174 1.240 5.274 1 U 1.460000E+06 0.000000E+00 e 0 0 0 175 1.442 3.082 1 U 5.170000E+06 0.000000E+00 e 0 0 0 176 1.374 1.815 1 U 8.510000E+05 0.000000E+00 e 0 0 0 177 5.294 4.202 1 U 1.750000E+05 0.000000E+00 e 0 0 0 178 2.031 2.307 1 U 1.100000E+07 0.000000E+00 e 0 0 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 . . 6010 Hz . . . 4.63 . . 31000 2 2 . . H 1 H . . 6002 Hz . . . 4.63 . . 31000 2 stop_ save_