###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_chemical_shift_assignment_data_set_one
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chemical_shift_assignment_data_set_one
   _Assigned_chem_shift_list.Entry_ID                     338
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_condition_set_one
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_par_set_one
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     .   .   1   $sample_one   .   338   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1     .   1   1   3    3    ASP   H   H   1    8.49    .   .   1   .   .   .   .   .   .   .   .   338   1    
     2     .   1   1   3    3    ASP   N   N   15   123.6   .   .   1   .   .   .   .   .   .   .   .   338   1    
     3     .   1   1   4    4    PHE   H   H   1    7.57    .   .   1   .   .   .   .   .   .   .   .   338   1    
     4     .   1   1   4    4    PHE   N   N   15   115.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     5     .   1   1   5    5    CYS   H   H   1    7.37    .   .   1   .   .   .   .   .   .   .   .   338   1    
     6     .   1   1   5    5    CYS   N   N   15   120.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     7     .   1   1   6    6    LEU   H   H   1    7.5     .   .   1   .   .   .   .   .   .   .   .   338   1    
     8     .   1   1   6    6    LEU   N   N   15   114.2   .   .   1   .   .   .   .   .   .   .   .   338   1    
     9     .   1   1   7    7    GLU   H   H   1    7.5     .   .   1   .   .   .   .   .   .   .   .   338   1    
     10    .   1   1   7    7    GLU   N   N   15   120.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     11    .   1   1   10   10   TYR   H   H   1    7.64    .   .   1   .   .   .   .   .   .   .   .   338   1    
     12    .   1   1   10   10   TYR   N   N   15   123.1   .   .   1   .   .   .   .   .   .   .   .   338   1    
     13    .   1   1   11   11   THR   H   H   1    8.74    .   .   1   .   .   .   .   .   .   .   .   338   1    
     14    .   1   1   11   11   THR   N   N   15   127.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     15    .   1   1   12   12   GLY   H   H   1    7       .   .   1   .   .   .   .   .   .   .   .   338   1    
     16    .   1   1   12   12   GLY   N   N   15   107.1   .   .   1   .   .   .   .   .   .   .   .   338   1    
     17    .   1   1   14   14   CYS   H   H   1    8.54    .   .   1   .   .   .   .   .   .   .   .   338   1    
     18    .   1   1   14   14   CYS   N   N   15   117.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     19    .   1   1   15   15   LYS   H   H   1    7.83    .   .   1   .   .   .   .   .   .   .   .   338   1    
     20    .   1   1   15   15   LYS   N   N   15   115.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     21    .   1   1   16   16   ALA   H   H   1    8.17    .   .   1   .   .   .   .   .   .   .   .   338   1    
     22    .   1   1   16   16   ALA   N   N   15   123.7   .   .   1   .   .   .   .   .   .   .   .   338   1    
     23    .   1   1   17   17   ARG   H   H   1    7.95    .   .   1   .   .   .   .   .   .   .   .   338   1    
     24    .   1   1   17   17   ARG   N   N   15   118.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     25    .   1   1   18   18   ILE   H   H   1    8.04    .   .   1   .   .   .   .   .   .   .   .   338   1    
     26    .   1   1   18   18   ILE   N   N   15   125.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     27    .   1   1   19   19   ILE   H   H   1    8.46    .   .   1   .   .   .   .   .   .   .   .   338   1    
     28    .   1   1   19   19   ILE   N   N   15   128.4   .   .   1   .   .   .   .   .   .   .   .   338   1    
     29    .   1   1   20   20   ARG   H   H   1    8.33    .   .   1   .   .   .   .   .   .   .   .   338   1    
     30    .   1   1   20   20   ARG   N   N   15   129.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     31    .   1   1   21   21   TYR   H   H   1    9.1     .   .   1   .   .   .   .   .   .   .   .   338   1    
     32    .   1   1   21   21   TYR   N   N   15   115.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     33    .   1   1   22   22   PHE   H   H   1    9.74    .   .   1   .   .   .   .   .   .   .   .   338   1    
     34    .   1   1   22   22   PHE   N   N   15   120.2   .   .   1   .   .   .   .   .   .   .   .   338   1    
     35    .   1   1   23   23   TYR   H   H   1    10.46   .   .   1   .   .   .   .   .   .   .   .   338   1    
     36    .   1   1   23   23   TYR   N   N   15   125.1   .   .   1   .   .   .   .   .   .   .   .   338   1    
     37    .   1   1   24   24   ASN   H   H   1    7.78    .   .   1   .   .   .   .   .   .   .   .   338   1    
     38    .   1   1   24   24   ASN   N   N   15   125.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     39    .   1   1   25   25   ALA   H   H   1    8.59    .   .   1   .   .   .   .   .   .   .   .   338   1    
     40    .   1   1   25   25   ALA   N   N   15   126.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     41    .   1   1   26   26   LYS   H   H   1    7.82    .   .   1   .   .   .   .   .   .   .   .   338   1    
     42    .   1   1   26   26   LYS   N   N   15   116.7   .   .   1   .   .   .   .   .   .   .   .   338   1    
     43    .   1   1   27   27   ALA   H   H   1    6.77    .   .   1   .   .   .   .   .   .   .   .   338   1    
     44    .   1   1   27   27   ALA   N   N   15   118.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     45    .   1   1   28   28   GLY   H   H   1    8.07    .   .   1   .   .   .   .   .   .   .   .   338   1    
     46    .   1   1   28   28   GLY   N   N   15   106.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     47    .   1   1   29   29   LEU   H   H   1    6.76    .   .   1   .   .   .   .   .   .   .   .   338   1    
     48    .   1   1   29   29   LEU   N   N   15   114.6   .   .   1   .   .   .   .   .   .   .   .   338   1    
     49    .   1   1   30   30   CYS   H   H   1    8.23    .   .   1   .   .   .   .   .   .   .   .   338   1    
     50    .   1   1   30   30   CYS   N   N   15   118.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     51    .   1   1   31   31   GLN   H   H   1    8.74    .   .   1   .   .   .   .   .   .   .   .   338   1    
     52    .   1   1   31   31   GLN   N   N   15   123.2   .   .   1   .   .   .   .   .   .   .   .   338   1    
     53    .   1   1   32   32   THR   H   H   1    7.94    .   .   1   .   .   .   .   .   .   .   .   338   1    
     54    .   1   1   32   32   THR   N   N   15   108.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     55    .   1   1   33   33   PHE   H   H   1    9.32    .   .   1   .   .   .   .   .   .   .   .   338   1    
     56    .   1   1   33   33   PHE   N   N   15   119.4   .   .   1   .   .   .   .   .   .   .   .   338   1    
     57    .   1   1   34   34   VAL   H   H   1    8.17    .   .   1   .   .   .   .   .   .   .   .   338   1    
     58    .   1   1   34   34   VAL   N   N   15   118.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     59    .   1   1   35   35   TYR   H   H   1    9.26    .   .   1   .   .   .   .   .   .   .   .   338   1    
     60    .   1   1   35   35   TYR   N   N   15   129.9   .   .   1   .   .   .   .   .   .   .   .   338   1    
     61    .   1   1   36   36   GLY   H   H   1    8.49    .   .   1   .   .   .   .   .   .   .   .   338   1    
     62    .   1   1   36   36   GLY   N   N   15   114.1   .   .   1   .   .   .   .   .   .   .   .   338   1    
     63    .   1   1   38   38   CYS   H   H   1    7.74    .   .   1   .   .   .   .   .   .   .   .   338   1    
     64    .   1   1   38   38   CYS   N   N   15   115.2   .   .   1   .   .   .   .   .   .   .   .   338   1    
     65    .   1   1   39   39   ARG   H   H   1    8.92    .   .   1   .   .   .   .   .   .   .   .   338   1    
     66    .   1   1   39   39   ARG   N   N   15   113.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     67    .   1   1   40   40   ALA   H   H   1    7.3     .   .   1   .   .   .   .   .   .   .   .   338   1    
     68    .   1   1   40   40   ALA   N   N   15   118.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     69    .   1   1   41   41   LYS   H   H   1    8.22    .   .   1   .   .   .   .   .   .   .   .   338   1    
     70    .   1   1   41   41   LYS   N   N   15   121.2   .   .   1   .   .   .   .   .   .   .   .   338   1    
     71    .   1   1   42   42   ARG   H   H   1    8.15    .   .   1   .   .   .   .   .   .   .   .   338   1    
     72    .   1   1   42   42   ARG   N   N   15   115.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     73    .   1   1   43   43   ASN   H   H   1    7.22    .   .   1   .   .   .   .   .   .   .   .   338   1    
     74    .   1   1   43   43   ASN   N   N   15   116.4   .   .   1   .   .   .   .   .   .   .   .   338   1    
     75    .   1   1   44   44   ASN   H   H   1    6.73    .   .   1   .   .   .   .   .   .   .   .   338   1    
     76    .   1   1   44   44   ASN   N   N   15   121.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     77    .   1   1   45   45   PHE   H   H   1    9.85    .   .   1   .   .   .   .   .   .   .   .   338   1    
     78    .   1   1   45   45   PHE   N   N   15   122.6   .   .   1   .   .   .   .   .   .   .   .   338   1    
     79    .   1   1   46   46   LYS   H   H   1    9.71    .   .   1   .   .   .   .   .   .   .   .   338   1    
     80    .   1   1   46   46   LYS   N   N   15   120.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     81    .   1   1   47   47   SER   H   H   1    7.46    .   .   1   .   .   .   .   .   .   .   .   338   1    
     82    .   1   1   47   47   SER   N   N   15   103     .   .   1   .   .   .   .   .   .   .   .   338   1    
     83    .   1   1   48   48   ALA   H   H   1    8.03    .   .   1   .   .   .   .   .   .   .   .   338   1    
     84    .   1   1   48   48   ALA   N   N   15   125.6   .   .   1   .   .   .   .   .   .   .   .   338   1    
     85    .   1   1   49   49   GLU   H   H   1    8.48    .   .   1   .   .   .   .   .   .   .   .   338   1    
     86    .   1   1   49   49   GLU   N   N   15   119.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     87    .   1   1   50   50   ASP   H   H   1    7.72    .   .   1   .   .   .   .   .   .   .   .   338   1    
     88    .   1   1   50   50   ASP   N   N   15   120     .   .   1   .   .   .   .   .   .   .   .   338   1    
     89    .   1   1   51   51   CYS   H   H   1    6.95    .   .   1   .   .   .   .   .   .   .   .   338   1    
     90    .   1   1   51   51   CYS   N   N   15   119.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     91    .   1   1   52   52   MET   H   H   1    8.5     .   .   1   .   .   .   .   .   .   .   .   338   1    
     92    .   1   1   52   52   MET   N   N   15   121.3   .   .   1   .   .   .   .   .   .   .   .   338   1    
     93    .   1   1   53   53   ARG   H   H   1    8.25    .   .   1   .   .   .   .   .   .   .   .   338   1    
     94    .   1   1   53   53   ARG   N   N   15   120.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     95    .   1   1   54   54   THR   H   H   1    7.38    .   .   1   .   .   .   .   .   .   .   .   338   1    
     96    .   1   1   54   54   THR   N   N   15   113.5   .   .   1   .   .   .   .   .   .   .   .   338   1    
     97    .   1   1   55   55   CYS   H   H   1    8.09    .   .   1   .   .   .   .   .   .   .   .   338   1    
     98    .   1   1   55   55   CYS   N   N   15   114.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     99    .   1   1   56   56   GLY   H   H   1    7.82    .   .   1   .   .   .   .   .   .   .   .   338   1    
     100   .   1   1   56   56   GLY   N   N   15   107.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     101   .   1   1   57   57   GLY   H   H   1    7.98    .   .   1   .   .   .   .   .   .   .   .   338   1    
     102   .   1   1   57   57   GLY   N   N   15   108.8   .   .   1   .   .   .   .   .   .   .   .   338   1    
     103   .   1   1   58   58   ALA   H   H   1    7.72    .   .   1   .   .   .   .   .   .   .   .   338   1    
     104   .   1   1   58   58   ALA   N   N   15   129.5   .   .   1   .   .   .   .   .   .   .   .   338   1    

   stop_

save_