###################################
     #  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_chemical_shifts_set_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_set_1
   _Assigned_chem_shift_list.Entry_ID                     4399
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_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   $sample_1   .   4399   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   1    1    GLY   HA2   H   1   3.95    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     2    .   1   1   1    1    GLY   HA3   H   1   3.95    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     3    .   1   1   2    2    CYS   H     H   1   8.91    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     4    .   1   1   2    2    CYS   HA    H   1   4.66    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     5    .   1   1   2    2    CYS   HB2   H   1   3.41    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     6    .   1   1   2    2    CYS   HB3   H   1   2.85    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     7    .   1   1   3    3    CYS   H     H   1   8.50    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     8    .   1   1   3    3    CYS   HA    H   1   4.45    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     9    .   1   1   3    3    CYS   HB2   H   1   3.44    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     10   .   1   1   3    3    CYS   HB3   H   1   2.94    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     11   .   1   1   4    4    SER   H     H   1   8.09    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     12   .   1   1   4    4    SER   HA    H   1   4.59    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     13   .   1   1   4    4    SER   HB2   H   1   4.06    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     14   .   1   1   4    4    SER   HB3   H   1   3.99    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     15   .   1   1   5    5    ASP   H     H   1   8.08    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     16   .   1   1   5    5    ASP   HA    H   1   5.23    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     17   .   1   1   5    5    ASP   HB2   H   1   3.31    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     18   .   1   1   5    5    ASP   HB3   H   1   2.84    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     19   .   1   1   6    6    PRO   HA    H   1   4.41    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     20   .   1   1   6    6    PRO   HB2   H   1   2.52    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     21   .   1   1   6    6    PRO   HB3   H   1   2.08    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     22   .   1   1   6    6    PRO   HG2   H   1   2.18    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     23   .   1   1   6    6    PRO   HG3   H   1   2.18    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     24   .   1   1   6    6    PRO   HD2   H   1   4.11    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     25   .   1   1   6    6    PRO   HD3   H   1   4.04    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     26   .   1   1   7    7    ARG   H     H   1   8.40    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     27   .   1   1   7    7    ARG   HA    H   1   4.41    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     28   .   1   1   7    7    ARG   HB2   H   1   2.05    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     29   .   1   1   7    7    ARG   HB3   H   1   1.90    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     30   .   1   1   7    7    ARG   HG2   H   1   1.78    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     31   .   1   1   7    7    ARG   HG3   H   1   1.78    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     32   .   1   1   7    7    ARG   HD2   H   1   3.32    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     33   .   1   1   7    7    ARG   HD3   H   1   3.32    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     34   .   1   1   7    7    ARG   HE    H   1   7.49    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     35   .   1   1   8    8    CYS   H     H   1   8.12    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     36   .   1   1   8    8    CYS   HA    H   1   4.52    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     37   .   1   1   8    8    CYS   HB2   H   1   3.67    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     38   .   1   1   8    8    CYS   HB3   H   1   3.21    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     39   .   1   1   9    9    ALA   H     H   1   8.24    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     40   .   1   1   9    9    ALA   HA    H   1   4.21    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     41   .   1   1   9    9    ALA   HB1   H   1   1.47    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     42   .   1   1   9    9    ALA   HB2   H   1   1.47    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     43   .   1   1   9    9    ALA   HB3   H   1   1.47    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     44   .   1   1   10   10   TRP   H     H   1   7.94    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     45   .   1   1   10   10   TRP   HA    H   1   4.59    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     46   .   1   1   10   10   TRP   HB2   H   1   3.51    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     47   .   1   1   10   10   TRP   HB3   H   1   3.32    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     48   .   1   1   10   10   TRP   HD1   H   1   7.28    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     49   .   1   1   10   10   TRP   HE1   H   1   10.20   .   .   1   .   .   .   .   .   .   .   .   4399   1    
     50   .   1   1   10   10   TRP   HE3   H   1   7.08    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     51   .   1   1   10   10   TRP   HZ2   H   1   7.43    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     52   .   1   1   10   10   TRP   HZ3   H   1   7.15    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     53   .   1   1   10   10   TRP   HH2   H   1   7.41    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     54   .   1   1   11   11   ARG   H     H   1   7.82    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     55   .   1   1   11   11   ARG   HA    H   1   3.89    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     56   .   1   1   11   11   ARG   HB2   H   1   1.49    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     57   .   1   1   11   11   ARG   HB3   H   1   1.49    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     58   .   1   1   11   11   ARG   HG2   H   1   0.69    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     59   .   1   1   11   11   ARG   HG3   H   1   0.61    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     60   .   1   1   11   11   ARG   HD2   H   1   3.01    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     61   .   1   1   11   11   ARG   HD3   H   1   3.01    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     62   .   1   1   11   11   ARG   HE    H   1   7.09    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     63   .   1   1   12   12   CYS   H     H   1   8.80    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     64   .   1   1   12   12   CYS   HA    H   1   4.66    .   .   1   .   .   .   .   .   .   .   .   4399   1    
     65   .   1   1   12   12   CYS   HB2   H   1   3.52    .   .   2   .   .   .   .   .   .   .   .   4399   1    
     66   .   1   1   12   12   CYS   HB3   H   1   3.21    .   .   2   .   .   .   .   .   .   .   .   4399   1    

   stop_

save_