###################################
     #  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                     2802
   _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   .   2802   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    PRO   CA    C   13   65.7    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     2    .   1   1   3    3    PRO   CB    C   13   29.8    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     3    .   1   1   3    3    PRO   CD    C   13   50.06   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     4    .   1   1   5    5    ALA   CA    C   13   54.04   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     5    .   1   1   5    5    ALA   CB    C   13   17.1    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     6    .   1   1   7    7    ALA   CA    C   13   53.87   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     7    .   1   1   7    7    ALA   CB    C   13   17.1    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     8    .   1   1   8    8    GLN   CA    C   13   58.08   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     9    .   1   1   8    8    GLN   CB    C   13   27.25   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     10   .   1   1   8    8    GLN   CG    C   13   31.95   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     11   .   1   1   10   10   VAL   CA    C   13   65.8    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     12   .   1   1   10   10   VAL   CB    C   13   30.55   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     13   .   1   1   10   10   VAL   CG1   C   13   20.91   .   .   2   .   .   .   .   .   .   .   .   2802   1    
     14   .   1   1   10   10   VAL   CG2   C   13   19.7    .   .   2   .   .   .   .   .   .   .   .   2802   1    
     15   .   1   1   12   12   GLY   CA    C   13   45      .   .   1   .   .   .   .   .   .   .   .   2802   1    
     16   .   1   1   13   13   LEU   CA    C   13   54.05   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     17   .   1   1   13   13   LEU   CB    C   13   41.6    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     18   .   1   1   13   13   LEU   CG    C   13   25.7    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     19   .   1   1   13   13   LEU   CD1   C   13   23.34   .   .   2   .   .   .   .   .   .   .   .   2802   1    
     20   .   1   1   13   13   LEU   CD2   C   13   21.42   .   .   2   .   .   .   .   .   .   .   .   2802   1    
     21   .   1   1   15   15   PRO   CA    C   13   64.75   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     22   .   1   1   15   15   PRO   CB    C   13   30.1    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     23   .   1   1   15   15   PRO   CD    C   13   50.61   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     24   .   1   1   16   16   VAL   CA    C   13   64.2    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     25   .   1   1   16   16   VAL   CB    C   13   30.47   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     26   .   1   1   16   16   VAL   CG1   C   13   20.28   .   .   2   .   .   .   .   .   .   .   .   2802   1    
     27   .   1   1   16   16   VAL   CG2   C   13   19.5    .   .   2   .   .   .   .   .   .   .   .   2802   1    
     28   .   1   1   19   19   GLU   CA    C   13   56.95   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     29   .   1   1   19   19   GLU   CB    C   13   32.65   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     30   .   1   1   19   19   GLU   CG    C   13   28.1    .   .   1   .   .   .   .   .   .   .   .   2802   1    
     31   .   1   1   20   20   GLN   CA    C   13   55.68   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     32   .   1   1   20   20   GLN   CB    C   13   38.08   .   .   1   .   .   .   .   .   .   .   .   2802   1    
     33   .   1   1   20   20   GLN   CG    C   13   27.98   .   .   1   .   .   .   .   .   .   .   .   2802   1    

   stop_

save_