###################################
     #  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_set_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chemical_shift_set_1
   _Assigned_chem_shift_list.Entry_ID                     6420
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _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 NOESY'   1   $sample_1   .   6420   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.Ambiguity_set_ID
      _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   2    2    TRP   HA     H   1   4.609   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     2    .   1   1   2    2    TRP   HB2    H   1   3.166   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     3    .   1   1   2    2    TRP   HB3    H   1   3.255   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     4    .   1   1   2    2    TRP   HD1    H   1   7.258   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     5    .   1   1   2    2    TRP   HE3    H   1   7.620   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     6    .   1   1   2    2    TRP   HH2    H   1   7.163   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     7    .   1   1   2    2    TRP   HZ2    H   1   7.438   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     8    .   1   1   2    2    TRP   HZ3    H   1   7.067   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     9    .   1   1   2    2    TRP   H      H   1   8.012   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     10   .   1   1   3    3    ASN   HA     H   1   4.513   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     11   .   1   1   3    3    ASN   HB2    H   1   2.519   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     12   .   1   1   3    3    ASN   HB3    H   1   2.432   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     13   .   1   1   3    3    ASN   H      H   1   8.257   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     14   .   1   1   4    4    ASP   HA     H   1   4.686   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     15   .   1   1   4    4    ASP   HB2    H   1   2.665   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     16   .   1   1   4    4    ASP   HB3    H   1   2.801   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     17   .   1   1   4    4    ASP   H      H   1   8.291   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     18   .   1   1   5    5    THR   HA     H   1   4.672   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     19   .   1   1   5    5    THR   HB     H   1   5.475   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     20   .   1   1   5    5    THR   H      H   1   8.122   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     21   .   1   1   5    5    THR   HG21   H   1   1.166   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     22   .   1   1   5    5    THR   HG22   H   1   1.166   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     23   .   1   1   5    5    THR   HG23   H   1   1.166   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     24   .   1   1   6    6    GLY   HA2    H   1   4.070   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     25   .   1   1   6    6    GLY   HA3    H   1   4.018   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     26   .   1   1   6    6    GLY   H      H   1   8.313   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     27   .   1   1   7    7    ORN   HA     H   1   4.362   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     28   .   1   1   7    7    ORN   HB2    H   1   1.891   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     29   .   1   1   7    7    ORN   HB3    H   1   1.793   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     30   .   1   1   7    7    ORN   HG2    H   1   1.713   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     31   .   1   1   7    7    ORN   HD2    H   1   2.997   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     32   .   1   1   7    7    ORN   H      H   1   8.297   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     33   .   1   1   8    8    ASP   HA     H   1   4.537   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     34   .   1   1   8    8    ASP   HB2    H   1   2.404   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     35   .   1   1   8    8    ASP   HB3    H   1   2.581   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     36   .   1   1   8    8    ASP   H      H   1   8.341   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     37   .   1   1   9    9    DAL   HA     H   1   4.318   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     38   .   1   1   9    9    DAL   HB     H   1   1.363   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     39   .   1   1   9    9    DAL   H      H   1   8.187   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     40   .   1   1   10   10   ASP   HA     H   1   4.654   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     41   .   1   1   10   10   ASP   HB2    H   1   2.708   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     42   .   1   1   10   10   ASP   HB3    H   1   2.774   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     43   .   1   1   10   10   ASP   H      H   1   8.459   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     44   .   1   1   11   11   GLY   HA2    H   1   3.992   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     45   .   1   1   11   11   GLY   H      H   1   8.338   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     46   .   1   1   12   12   DSN   HA     H   1   4.584   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     47   .   1   1   12   12   DSN   HB2    H   1   3.878   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     48   .   1   1   12   12   DSN   H      H   1   8.046   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     49   .   1   1   13   13   LME   HA     H   1   4.575   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     50   .   1   1   13   13   LME   HB     H   1   2.425   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     51   .   1   1   13   13   LME   HG1    H   1   0.931   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     52   .   1   1   13   13   LME   HG22   H   1   2.114   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     53   .   1   1   13   13   LME   HG23   H   1   2.369   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     54   .   1   1   13   13   LME   H      H   1   8.275   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     55   .   1   1   14   14   KYN   HA     H   1   4.848   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     56   .   1   1   14   14   KYN   HB2    H   1   3.258   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     57   .   1   1   14   14   KYN   HB3    H   1   3.535   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     58   .   1   1   14   14   KYN   HH     H   1   7.357   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     59   .   1   1   14   14   KYN   HI     H   1   7.412   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     60   .   1   1   14   14   KYN   HT     H   1   6.683   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     61   .   1   1   14   14   KYN   HZ     H   1   6.793   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    
     62   .   1   1   14   14   KYN   H      H   1   8.520   0.000   .   .   .   .   .   .   .   .   .   .   .   6420   1    

   stop_

save_