#########################
    #  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_