###################################
     #  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_assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Entry_ID                     18754
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $45C
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference_1
   _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   '2D 1H-13C HSQC'              .   .   .   18754   1    
     2   '3D HCCH-TOCSY'               .   .   .   18754   1    
     3   '3D 1H-13C NOESY aliphatic'   .   .   .   18754   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   14    14    PRO   HA    H   1    4.742    0.032    .   1   .   .   .   .   14    PRO   HA    .   18754   1    
     2    .   1   1   14    14    PRO   HB2   H   1    2.318    0.012    .   .   .   .   .   .   14    PRO   HB2   .   18754   1    
     3    .   1   1   14    14    PRO   HB3   H   1    2.085    0.010    .   .   .   .   .   .   14    PRO   HB3   .   18754   1    
     4    .   1   1   14    14    PRO   HG2   H   1    1.404    0.026    .   .   .   .   .   .   14    PRO   HG2   .   18754   1    
     5    .   1   1   14    14    PRO   HG3   H   1    1.833    0.000    .   .   .   .   .   .   14    PRO   HG3   .   18754   1    
     6    .   1   1   14    14    PRO   HD2   H   1    3.490    0.010    .   .   .   .   .   .   14    PRO   HD2   .   18754   1    
     7    .   1   1   14    14    PRO   HD3   H   1    3.490    0.000    .   .   .   .   .   .   14    PRO   HD3   .   18754   1    
     8    .   1   1   14    14    PRO   CA    C   13   62.95    0.070    .   1   .   .   .   .   14    PRO   CA    .   18754   1    
     9    .   1   1   14    14    PRO   CB    C   13   34.45    0.070    .   1   .   .   .   .   14    PRO   CB    .   18754   1    
     10   .   1   1   14    14    PRO   CG    C   13   24.82    0.020    .   1   .   .   .   .   14    PRO   CG    .   18754   1    
     11   .   1   1   14    14    PRO   CD    C   13   50.36    0.100    .   1   .   .   .   .   14    PRO   CD    .   18754   1    
     12   .   1   1   14    14    PRO   N     N   15   137.10   0.04     .   1   .   .   .   .   14    PRO   N     .   18754   1    
     13   .   1   1   35    35    PRO   HA    H   1    4.410    0.0138   .   1   .   .   .   .   35    PRO   HA    .   18754   1    
     14   .   1   1   35    35    PRO   HG2   H   1    2.086    0.0890   .   .   .   .   .   .   35    PRO   HG2   .   18754   1    
     15   .   1   1   35    35    PRO   HD2   H   1    3.651    0.0667   .   .   .   .   .   .   35    PRO   HD2   .   18754   1    
     16   .   1   1   35    35    PRO   HD3   H   1    3.730    0.0780   .   .   .   .   .   .   35    PRO   HD3   .   18754   1    
     17   .   1   1   35    35    PRO   CA    C   13   63.06    0.1048   .   1   .   .   .   .   35    PRO   CA    .   18754   1    
     18   .   1   1   35    35    PRO   CB    C   13   32.05    0.0457   .   1   .   .   .   .   35    PRO   CB    .   18754   1    
     19   .   1   1   35    35    PRO   CG    C   13   27.40    0.0467   .   1   .   .   .   .   35    PRO   CG    .   18754   1    
     20   .   1   1   35    35    PRO   CD    C   13   50.49    0.0667   .   1   .   .   .   .   35    PRO   CD    .   18754   1    
     21   .   1   1   35    35    PRO   N     N   15   135.7    0.1595   .   1   .   .   .   .   35    PRO   N     .   18754   1    
     22   .   1   1   100   100   PRO   HA    H   1    4.667    0.013    .   1   .   .   .   .   100   PRO   HA    .   18754   1    
     23   .   1   1   100   100   PRO   HB2   H   1    2.333    0.007    .   .   .   .   .   .   100   PRO   HB2   .   18754   1    
     24   .   1   1   100   100   PRO   HB3   H   1    1.870    0.017    .   .   .   .   .   .   100   PRO   HB3   .   18754   1    
     25   .   1   1   100   100   PRO   HG2   H   1    2.109    0.070    .   .   .   .   .   .   100   PRO   HG2   .   18754   1    
     26   .   1   1   100   100   PRO   HG3   H   1    1.952    0.097    .   .   .   .   .   .   100   PRO   HG3   .   18754   1    
     27   .   1   1   100   100   PRO   HD2   H   1    3.823    0.019    .   .   .   .   .   .   100   PRO   HD2   .   18754   1    
     28   .   1   1   100   100   PRO   HD3   H   1    3.627    0.061    .   .   .   .   .   .   100   PRO   HD3   .   18754   1    
     29   .   1   1   100   100   PRO   CA    C   13   61.36    0.310    .   1   .   .   .   .   100   PRO   CA    .   18754   1    
     30   .   1   1   100   100   PRO   CB    C   13   30.88    0.060    .   1   .   .   .   .   100   PRO   CB    .   18754   1    
     31   .   1   1   100   100   PRO   CG    C   13   27.36    0.080    .   1   .   .   .   .   100   PRO   CG    .   18754   1    
     32   .   1   1   100   100   PRO   CD    C   13   50.45    0.060    .   1   .   .   .   .   100   PRO   CD    .   18754   1    
     33   .   1   1   101   101   PRO   HA    H   1    135.80   0.00     .   1   .   .   .   .   101   PRO   HA    .   18754   1    
     34   .   1   1   101   101   PRO   HB2   H   1    2.435    0.012    .   .   .   .   .   .   101   PRO   HB2   .   18754   1    
     35   .   1   1   101   101   PRO   HB3   H   1    2.090    0.010    .   .   .   .   .   .   101   PRO   HB3   .   18754   1    
     36   .   1   1   101   101   PRO   HG2   H   1    1.939    0.006    .   .   .   .   .   .   101   PRO   HG2   .   18754   1    
     37   .   1   1   101   101   PRO   HG3   H   1    1.861    0.009    .   .   .   .   .   .   101   PRO   HG3   .   18754   1    
     38   .   1   1   101   101   PRO   HD2   H   1    3.850    0.000    .   .   .   .   .   .   101   PRO   HD2   .   18754   1    
     39   .   1   1   101   101   PRO   HD3   H   1    3.612    0.015    .   .   .   .   .   .   101   PRO   HD3   .   18754   1    
     40   .   1   1   101   101   PRO   CA    C   13   61.58    0.080    .   1   .   .   .   .   101   PRO   CA    .   18754   1    
     41   .   1   1   101   101   PRO   CB    C   13   33.07    0.060    .   1   .   .   .   .   101   PRO   CB    .   18754   1    
     42   .   1   1   101   101   PRO   CG    C   13   24.74    0.020    .   1   .   .   .   .   101   PRO   CG    .   18754   1    
     43   .   1   1   101   101   PRO   CD    C   13   50.31    0.090    .   1   .   .   .   .   101   PRO   CD    .   18754   1    
     44   .   1   1   101   101   PRO   N     N   15   136.00   0.00     .   1   .   .   .   .   101   PRO   N     .   18754   1    

   stop_

save_

     ###################################
     #  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_assigned_chem_shift_list_2
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chem_shift_list_2
   _Assigned_chem_shift_list.Entry_ID                     18754
   _Assigned_chem_shift_list.ID                           2
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $45C
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference_1
   _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   '2D 1H-13C HSQC'              .   .   .   18754   2    
     2   '3D HCCH-TOCSY'               .   .   .   18754   2    
     3   '3D 1H-13C NOESY aliphatic'   .   .   .   18754   2    

   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   14   14   PRO   HA    H   1    4.597    0.013   .   1   .   .   .   .   14   PRO   HA    .   18754   2    
     2    .   1   1   14   14   PRO   HB2   H   1    2.328    0.012   .   .   .   .   .   .   14   PRO   HB2   .   18754   2    
     3    .   1   1   14   14   PRO   HB3   H   1    2.180    0.010   .   .   .   .   .   .   14   PRO   HB3   .   18754   2    
     4    .   1   1   14   14   PRO   HG2   H   1    1.897    0.044   .   .   .   .   .   .   14   PRO   HG2   .   18754   2    
     5    .   1   1   14   14   PRO   HG3   H   1    1.878    0.045   .   .   .   .   .   .   14   PRO   HG3   .   18754   2    
     6    .   1   1   14   14   PRO   HD2   H   1    3.529    0.049   .   .   .   .   .   .   14   PRO   HD2   .   18754   2    
     7    .   1   1   14   14   PRO   HD3   H   1    3.361    0.435   .   .   .   .   .   .   14   PRO   HD3   .   18754   2    
     8    .   1   1   14   14   PRO   CA    C   13   62.91    0.050   .   1   .   .   .   .   14   PRO   CA    .   18754   2    
     9    .   1   1   14   14   PRO   CB    C   13   34.34    0.080   .   1   .   .   .   .   14   PRO   CB    .   18754   2    
     10   .   1   1   14   14   PRO   CG    C   13   24.73    0.030   .   1   .   .   .   .   14   PRO   CG    .   18754   2    
     11   .   1   1   14   14   PRO   CD    C   13   50.23    0.100   .   1   .   .   .   .   14   PRO   CD    .   18754   2    
     12   .   1   1   14   14   PRO   N     N   15   134.70   0.00    .   1   .   .   .   .   14   PRO   N     .   18754   2    

   stop_

save_