###################################
     #  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                     644
   _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   .   644   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   18    18    PRO   CA    C   13   63.5   .   .   1   .   .   .   .   .   .   .   .   644   1    
     2    .   1   1   18    18    PRO   HA    H   1    4.94   .   .   1   .   .   .   .   .   .   .   .   644   1    
     3    .   1   1   18    18    PRO   CG    C   13   27.5   .   .   1   .   .   .   .   .   .   .   .   644   1    
     4    .   1   1   18    18    PRO   HB2   H   1    2.43   .   .   2   .   .   .   .   .   .   .   .   644   1    
     5    .   1   1   18    18    PRO   HB3   H   1    2.08   .   .   2   .   .   .   .   .   .   .   .   644   1    
     6    .   1   1   18    18    PRO   HG2   H   1    2.21   .   .   2   .   .   .   .   .   .   .   .   644   1    
     7    .   1   1   18    18    PRO   HG3   H   1    2.15   .   .   2   .   .   .   .   .   .   .   .   644   1    
     8    .   1   1   18    18    PRO   HD2   H   1    3.96   .   .   2   .   .   .   .   .   .   .   .   644   1    
     9    .   1   1   18    18    PRO   HD3   H   1    3.9    .   .   2   .   .   .   .   .   .   .   .   644   1    
     10   .   1   1   38    38    PRO   CA    C   13   62.9   .   .   1   .   .   .   .   .   .   .   .   644   1    
     11   .   1   1   38    38    PRO   HA    H   1    4.86   .   .   1   .   .   .   .   .   .   .   .   644   1    
     12   .   1   1   38    38    PRO   CG    C   13   28.1   .   .   1   .   .   .   .   .   .   .   .   644   1    
     13   .   1   1   38    38    PRO   HB2   H   1    2.06   .   .   2   .   .   .   .   .   .   .   .   644   1    
     14   .   1   1   38    38    PRO   HB3   H   1    1.91   .   .   2   .   .   .   .   .   .   .   .   644   1    
     15   .   1   1   38    38    PRO   HG2   H   1    2.28   .   .   2   .   .   .   .   .   .   .   .   644   1    
     16   .   1   1   38    38    PRO   HG3   H   1    1.99   .   .   2   .   .   .   .   .   .   .   .   644   1    
     17   .   1   1   38    38    PRO   HD2   H   1    3.8    .   .   2   .   .   .   .   .   .   .   .   644   1    
     18   .   1   1   38    38    PRO   HD3   H   1    3.79   .   .   2   .   .   .   .   .   .   .   .   644   1    
     19   .   1   1   49    49    PRO   CA    C   13   62.4   .   .   1   .   .   .   .   .   .   .   .   644   1    
     20   .   1   1   49    49    PRO   HA    H   1    4.66   .   .   1   .   .   .   .   .   .   .   .   644   1    
     21   .   1   1   49    49    PRO   CG    C   13   28.3   .   .   1   .   .   .   .   .   .   .   .   644   1    
     22   .   1   1   49    49    PRO   HB2   H   1    2.36   .   .   2   .   .   .   .   .   .   .   .   644   1    
     23   .   1   1   49    49    PRO   HB3   H   1    1.49   .   .   2   .   .   .   .   .   .   .   .   644   1    
     24   .   1   1   49    49    PRO   HG2   H   1    2      .   .   1   .   .   .   .   .   .   .   .   644   1    
     25   .   1   1   49    49    PRO   HG3   H   1    2      .   .   1   .   .   .   .   .   .   .   .   644   1    
     26   .   1   1   49    49    PRO   HD2   H   1    3.74   .   .   2   .   .   .   .   .   .   .   .   644   1    
     27   .   1   1   49    49    PRO   HD3   H   1    3.51   .   .   2   .   .   .   .   .   .   .   .   644   1    
     28   .   1   1   54    54    PRO   CA    C   13   65.3   .   .   1   .   .   .   .   .   .   .   .   644   1    
     29   .   1   1   54    54    PRO   HA    H   1    4.28   .   .   1   .   .   .   .   .   .   .   .   644   1    
     30   .   1   1   54    54    PRO   CG    C   13   27.7   .   .   1   .   .   .   .   .   .   .   .   644   1    
     31   .   1   1   54    54    PRO   HB2   H   1    2.31   .   .   2   .   .   .   .   .   .   .   .   644   1    
     32   .   1   1   54    54    PRO   HB3   H   1    1.9    .   .   2   .   .   .   .   .   .   .   .   644   1    
     33   .   1   1   54    54    PRO   HG2   H   1    1.92   .   .   2   .   .   .   .   .   .   .   .   644   1    
     34   .   1   1   54    54    PRO   HG3   H   1    1.78   .   .   2   .   .   .   .   .   .   .   .   644   1    
     35   .   1   1   54    54    PRO   HD2   H   1    3.58   .   .   2   .   .   .   .   .   .   .   .   644   1    
     36   .   1   1   54    54    PRO   HD3   H   1    2.66   .   .   2   .   .   .   .   .   .   .   .   644   1    
     37   .   1   1   63    63    PRO   CA    C   13   65.9   .   .   1   .   .   .   .   .   .   .   .   644   1    
     38   .   1   1   63    63    PRO   HA    H   1    4.17   .   .   1   .   .   .   .   .   .   .   .   644   1    
     39   .   1   1   63    63    PRO   CG    C   13   28.4   .   .   1   .   .   .   .   .   .   .   .   644   1    
     40   .   1   1   63    63    PRO   HB2   H   1    2.41   .   .   2   .   .   .   .   .   .   .   .   644   1    
     41   .   1   1   63    63    PRO   HB3   H   1    1.83   .   .   2   .   .   .   .   .   .   .   .   644   1    
     42   .   1   1   63    63    PRO   HG2   H   1    2.22   .   .   2   .   .   .   .   .   .   .   .   644   1    
     43   .   1   1   63    63    PRO   HG3   H   1    1.9    .   .   2   .   .   .   .   .   .   .   .   644   1    
     44   .   1   1   63    63    PRO   HD2   H   1    3.92   .   .   2   .   .   .   .   .   .   .   .   644   1    
     45   .   1   1   63    63    PRO   HD3   H   1    3.76   .   .   2   .   .   .   .   .   .   .   .   644   1    
     46   .   1   1   124   124   PRO   CA    C   13   64.4   .   .   1   .   .   .   .   .   .   .   .   644   1    
     47   .   1   1   124   124   PRO   HA    H   1    4.65   .   .   1   .   .   .   .   .   .   .   .   644   1    
     48   .   1   1   124   124   PRO   CG    C   13   24.1   .   .   1   .   .   .   .   .   .   .   .   644   1    
     49   .   1   1   124   124   PRO   HB2   H   1    2.41   .   .   2   .   .   .   .   .   .   .   .   644   1    
     50   .   1   1   124   124   PRO   HB3   H   1    2.15   .   .   2   .   .   .   .   .   .   .   .   644   1    
     51   .   1   1   124   124   PRO   HG2   H   1    2.02   .   .   2   .   .   .   .   .   .   .   .   644   1    
     52   .   1   1   124   124   PRO   HG3   H   1    1.34   .   .   2   .   .   .   .   .   .   .   .   644   1    
     53   .   1   1   124   124   PRO   HD2   H   1    3.62   .   .   2   .   .   .   .   .   .   .   .   644   1    
     54   .   1   1   124   124   PRO   HD3   H   1    3.58   .   .   2   .   .   .   .   .   .   .   .   644   1    

   stop_

save_