###################################
     #  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
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     4273
   _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_one
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference_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_1   .   4273   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    ARG   HA     H   1   4.06   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     2     .   1   1   1    1    ARG   HB2    H   1   1.92   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     3     .   1   1   1    1    ARG   HB3    H   1   1.92   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     4     .   1   1   1    1    ARG   HG2    H   1   1.66   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     5     .   1   1   1    1    ARG   HG3    H   1   1.68   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     6     .   1   1   1    1    ARG   HD2    H   1   3.22   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     7     .   1   1   1    1    ARG   HD3    H   1   3.22   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     8     .   1   1   1    1    ARG   HE     H   1   7.22   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     9     .   1   1   2    2    GLU   H      H   1   8.85   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     10    .   1   1   2    2    GLU   HA     H   1   4.39   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     11    .   1   1   2    2    GLU   HB2    H   1   2.08   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     12    .   1   1   2    2    GLU   HB3    H   1   2.01   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     13    .   1   1   2    2    GLU   HG2    H   1   2.46   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     14    .   1   1   2    2    GLU   HG3    H   1   2.46   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     15    .   1   1   3    3    ARG   H      H   1   8.59   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     16    .   1   1   3    3    ARG   HA     H   1   4.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     17    .   1   1   3    3    ARG   HB2    H   1   1.81   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     18    .   1   1   3    3    ARG   HB3    H   1   1.75   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     19    .   1   1   3    3    ARG   HG2    H   1   1.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     20    .   1   1   3    3    ARG   HG3    H   1   1.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     21    .   1   1   3    3    ARG   HD2    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     22    .   1   1   3    3    ARG   HD3    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     23    .   1   1   3    3    ARG   HE     H   1   7.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     24    .   1   1   4    4    ASP   H      H   1   8.37   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     25    .   1   1   4    4    ASP   HA     H   1   4.59   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     26    .   1   1   4    4    ASP   HB2    H   1   2.76   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     27    .   1   1   4    4    ASP   HB3    H   1   2.76   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     28    .   1   1   5    5    HIS   H      H   1   8.58   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     29    .   1   1   5    5    HIS   HA     H   1   4.69   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     30    .   1   1   5    5    HIS   HB2    H   1   3.28   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     31    .   1   1   5    5    HIS   HB3    H   1   3.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     32    .   1   1   5    5    HIS   HD2    H   1   8.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     33    .   1   1   5    5    HIS   HE1    H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     34    .   1   1   6    6    GLU   H      H   1   8.33   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     35    .   1   1   6    6    GLU   HA     H   1   4.31   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     36    .   1   1   6    6    GLU   HB2    H   1   2.05   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     37    .   1   1   6    6    GLU   HB3    H   1   1.96   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     38    .   1   1   6    6    GLU   HG2    H   1   2.38   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     39    .   1   1   6    6    GLU   HG3    H   1   2.38   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     40    .   1   1   7    7    LEU   H      H   1   8.31   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     41    .   1   1   7    7    LEU   HA     H   1   4.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     42    .   1   1   7    7    LEU   HB2    H   1   1.59   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     43    .   1   1   7    7    LEU   HB3    H   1   1.59   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     44    .   1   1   7    7    LEU   HG     H   1   1.52   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     45    .   1   1   7    7    LEU   HD11   H   1   0.91   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     46    .   1   1   7    7    LEU   HD12   H   1   0.91   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     47    .   1   1   7    7    LEU   HD13   H   1   0.91   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     48    .   1   1   7    7    LEU   HD21   H   1   0.84   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     49    .   1   1   7    7    LEU   HD22   H   1   0.84   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     50    .   1   1   7    7    LEU   HD23   H   1   0.84   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     51    .   1   1   8    8    ARG   H      H   1   8.28   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     52    .   1   1   8    8    ARG   HA     H   1   4.27   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     53    .   1   1   8    8    ARG   HB2    H   1   1.75   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     54    .   1   1   8    8    ARG   HB3    H   1   1.71   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     55    .   1   1   8    8    ARG   HG2    H   1   1.58   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     56    .   1   1   8    8    ARG   HG3    H   1   1.58   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     57    .   1   1   8    8    ARG   HD2    H   1   3.16   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     58    .   1   1   8    8    ARG   HD3    H   1   3.16   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     59    .   1   1   8    8    ARG   HE     H   1   7.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     60    .   1   1   9    9    HIS   H      H   1   8.48   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     61    .   1   1   9    9    HIS   HA     H   1   4.70   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     62    .   1   1   9    9    HIS   HB2    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     63    .   1   1   9    9    HIS   HB3    H   1   3.13   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     64    .   1   1   9    9    HIS   HD2    H   1   8.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     65    .   1   1   9    9    HIS   HE1    H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     66    .   1   1   10   10   ARG   H      H   1   8.42   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     67    .   1   1   10   10   ARG   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     68    .   1   1   10   10   ARG   HB2    H   1   1.79   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     69    .   1   1   10   10   ARG   HB3    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     70    .   1   1   10   10   ARG   HG2    H   1   1.61   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     71    .   1   1   10   10   ARG   HG3    H   1   1.61   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     72    .   1   1   10   10   ARG   HD2    H   1   3.18   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     73    .   1   1   10   10   ARG   HD3    H   1   3.18   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     74    .   1   1   10   10   ARG   HE     H   1   7.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     75    .   1   1   11   11   ARG   H      H   1   8.45   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     76    .   1   1   11   11   ARG   HA     H   1   4.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     77    .   1   1   11   11   ARG   HB2    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     78    .   1   1   11   11   ARG   HB3    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     79    .   1   1   11   11   ARG   HG2    H   1   1.61   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     80    .   1   1   11   11   ARG   HG3    H   1   1.61   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     81    .   1   1   11   11   ARG   HD2    H   1   3.18   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     82    .   1   1   11   11   ARG   HD3    H   1   3.18   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     83    .   1   1   11   11   ARG   HE     H   1   7.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     84    .   1   1   12   12   HIS   H      H   1   8.65   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     85    .   1   1   12   12   HIS   HA     H   1   4.68   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     86    .   1   1   12   12   HIS   HB2    H   1   3.22   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     87    .   1   1   12   12   HIS   HB3    H   1   3.14   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     88    .   1   1   12   12   HIS   HD2    H   1   8.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     89    .   1   1   12   12   HIS   HE1    H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     90    .   1   1   13   13   HIS   H      H   1   8.67   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     91    .   1   1   13   13   HIS   HA     H   1   4.61   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     92    .   1   1   13   13   HIS   HB2    H   1   3.22   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     93    .   1   1   13   13   HIS   HB3    H   1   3.17   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     94    .   1   1   13   13   HIS   HD2    H   1   8.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     95    .   1   1   13   13   HIS   HE1    H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     96    .   1   1   14   14   HIS   H      H   1   8.70   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     97    .   1   1   14   14   HIS   HA     H   1   4.60   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     98    .   1   1   14   14   HIS   HB2    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     99    .   1   1   14   14   HIS   HB3    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     100   .   1   1   14   14   HIS   HD2    H   1   8.62   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     101   .   1   1   14   14   HIS   HE1    H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     102   .   1   1   15   15   GLN   H      H   1   8.49   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     103   .   1   1   15   15   GLN   HA     H   1   4.29   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     104   .   1   1   15   15   GLN   HB2    H   1   2.05   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     105   .   1   1   15   15   GLN   HB3    H   1   1.96   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     106   .   1   1   15   15   GLN   HG2    H   1   2.34   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     107   .   1   1   15   15   GLN   HG3    H   1   2.34   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     108   .   1   1   15   15   GLN   HE21   H   1   7.52   .   .   1   .   .   .   .   .   .   .   .   4273   1    
     109   .   1   1   15   15   GLN   HE22   H   1   6.87   .   .   1   .   .   .   .   .   .   .   .   4273   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_chemical_shifts_two
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_two
   _Assigned_chem_shift_list.Entry_ID                     4273
   _Assigned_chem_shift_list.ID                           2
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_one
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference_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

     .   .   2   $sample_2   .   4273   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   1    1    ARG   HA     H   1   4.09   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     2     .   1   1   1    1    ARG   HB2    H   1   1.99   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     3     .   1   1   1    1    ARG   HB3    H   1   1.99   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     4     .   1   1   1    1    ARG   HG2    H   1   1.74   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     5     .   1   1   1    1    ARG   HG3    H   1   1.74   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     6     .   1   1   1    1    ARG   HD2    H   1   3.26   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     7     .   1   1   1    1    ARG   HD3    H   1   3.26   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     8     .   1   1   1    1    ARG   HE     H   1   7.30   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     9     .   1   1   2    2    GLU   H      H   1   8.81   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     10    .   1   1   2    2    GLU   HA     H   1   4.46   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     11    .   1   1   2    2    GLU   HB2    H   1   2.16   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     12    .   1   1   2    2    GLU   HB3    H   1   2.06   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     13    .   1   1   2    2    GLU   HG2    H   1   2.51   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     14    .   1   1   2    2    GLU   HG3    H   1   2.51   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     15    .   1   1   3    3    ARG   H      H   1   8.51   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     16    .   1   1   3    3    ARG   HA     H   1   4.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     17    .   1   1   3    3    ARG   HB2    H   1   1.87   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     18    .   1   1   3    3    ARG   HB3    H   1   1.82   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     19    .   1   1   3    3    ARG   HG2    H   1   1.69   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     20    .   1   1   3    3    ARG   HG3    H   1   1.69   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     21    .   1   1   3    3    ARG   HD2    H   1   3.23   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     22    .   1   1   3    3    ARG   HD3    H   1   3.23   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     23    .   1   1   3    3    ARG   HE     H   1   7.22   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     24    .   1   1   4    4    ASP   H      H   1   8.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     25    .   1   1   4    4    ASP   HA     H   1   4.64   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     26    .   1   1   4    4    ASP   HB2    H   1   2.83   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     27    .   1   1   4    4    ASP   HB3    H   1   2.83   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     28    .   1   1   5    5    HIS   H      H   1   8.44   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     29    .   1   1   5    5    HIS   HA     H   1   4.70   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     30    .   1   1   5    5    HIS   HB2    H   1   3.33   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     31    .   1   1   5    5    HIS   HB3    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     32    .   1   1   5    5    HIS   HD2    H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     33    .   1   1   5    5    HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     34    .   1   1   6    6    GLU   H      H   1   8.26   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     35    .   1   1   6    6    GLU   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     36    .   1   1   6    6    GLU   HB2    H   1   2.14   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     37    .   1   1   6    6    GLU   HB3    H   1   2.07   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     38    .   1   1   6    6    GLU   HG2    H   1   2.45   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     39    .   1   1   6    6    GLU   HG3    H   1   2.45   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     40    .   1   1   7    7    LEU   H      H   1   8.11   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     41    .   1   1   7    7    LEU   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     42    .   1   1   7    7    LEU   HB2    H   1   1.68   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     43    .   1   1   7    7    LEU   HB3    H   1   1.68   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     44    .   1   1   7    7    LEU   HG     H   1   1.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     45    .   1   1   7    7    LEU   HD11   H   1   0.95   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     46    .   1   1   7    7    LEU   HD12   H   1   0.95   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     47    .   1   1   7    7    LEU   HD13   H   1   0.95   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     48    .   1   1   7    7    LEU   HD21   H   1   0.89   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     49    .   1   1   7    7    LEU   HD22   H   1   0.89   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     50    .   1   1   7    7    LEU   HD23   H   1   0.89   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     51    .   1   1   8    8    ARG   H      H   1   8.04   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     52    .   1   1   8    8    ARG   HA     H   1   4.27   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     53    .   1   1   8    8    ARG   HB2    H   1   1.81   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     54    .   1   1   8    8    ARG   HB3    H   1   1.79   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     55    .   1   1   8    8    ARG   HG2    H   1   1.64   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     56    .   1   1   8    8    ARG   HG3    H   1   1.64   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     57    .   1   1   8    8    ARG   HD2    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     58    .   1   1   8    8    ARG   HD3    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     59    .   1   1   8    8    ARG   HE     H   1   7.24   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     60    .   1   1   9    9    HIS   H      H   1   8.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     61    .   1   1   9    9    HIS   HA     H   1   4.74   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     62    .   1   1   9    9    HIS   HB2    H   1   3.33   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     63    .   1   1   9    9    HIS   HB3    H   1   3.20   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     64    .   1   1   9    9    HIS   HD2    H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     65    .   1   1   9    9    HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     66    .   1   1   10   10   ARG   H      H   1   8.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     67    .   1   1   10   10   ARG   HA     H   1   4.36   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     68    .   1   1   10   10   ARG   HB2    H   1   1.90   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     69    .   1   1   10   10   ARG   HB3    H   1   1.81   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     70    .   1   1   10   10   ARG   HG2    H   1   1.69   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     71    .   1   1   10   10   ARG   HG3    H   1   1.69   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     72    .   1   1   10   10   ARG   HD2    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     73    .   1   1   10   10   ARG   HD3    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     74    .   1   1   10   10   ARG   HE     H   1   7.24   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     75    .   1   1   11   11   ARG   H      H   1   8.27   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     76    .   1   1   11   11   ARG   HA     H   1   4.32   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     77    .   1   1   11   11   ARG   HB2    H   1   1.84   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     78    .   1   1   11   11   ARG   HB3    H   1   1.77   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     79    .   1   1   11   11   ARG   HG2    H   1   1.67   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     80    .   1   1   11   11   ARG   HG3    H   1   1.67   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     81    .   1   1   11   11   ARG   HD2    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     82    .   1   1   11   11   ARG   HD3    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     83    .   1   1   11   11   ARG   HE     H   1   7.22   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     84    .   1   1   12   12   HIS   H      H   1   8.44   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     85    .   1   1   12   12   HIS   HA     H   1   4.74   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     86    .   1   1   12   12   HIS   HB2    H   1   3.27   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     87    .   1   1   12   12   HIS   HB3    H   1   3.17   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     88    .   1   1   12   12   HIS   HD2    H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     89    .   1   1   12   12   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     90    .   1   1   13   13   HIS   H      H   1   8.54   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     91    .   1   1   13   13   HIS   HA     H   1   4.73   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     92    .   1   1   13   13   HIS   HB2    H   1   3.27   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     93    .   1   1   13   13   HIS   HB3    H   1   3.19   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     94    .   1   1   13   13   HIS   HD2    H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     95    .   1   1   13   13   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     96    .   1   1   14   14   HIS   H      H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     97    .   1   1   14   14   HIS   HA     H   1   4.68   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     98    .   1   1   14   14   HIS   HB2    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     99    .   1   1   14   14   HIS   HB3    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     100   .   1   1   14   14   HIS   HD2    H   1   8.60   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     101   .   1   1   14   14   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     102   .   1   1   15   15   GLN   H      H   1   8.45   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     103   .   1   1   15   15   GLN   HA     H   1   4.39   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     104   .   1   1   15   15   GLN   HB2    H   1   2.11   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     105   .   1   1   15   15   GLN   HB3    H   1   2.02   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     106   .   1   1   15   15   GLN   HG2    H   1   2.39   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     107   .   1   1   15   15   GLN   HG3    H   1   2.39   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     108   .   1   1   15   15   GLN   HE21   H   1   7.41   .   .   1   .   .   .   .   .   .   .   .   4273   2    
     109   .   1   1   15   15   GLN   HE22   H   1   6.70   .   .   1   .   .   .   .   .   .   .   .   4273   2    

   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_chemical_shifts_three
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_three
   _Assigned_chem_shift_list.Entry_ID                     4273
   _Assigned_chem_shift_list.ID                           3
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_one
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference_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

     .   .   3   $sample_3   .   4273   3    

   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    ARG   HA     H   1   4.14   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     2     .   1   1   1    1    ARG   HB2    H   1   2.10   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     3     .   1   1   1    1    ARG   HB3    H   1   2.04   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     4     .   1   1   1    1    ARG   HG2    H   1   1.80   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     5     .   1   1   1    1    ARG   HG3    H   1   1.80   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     6     .   1   1   1    1    ARG   HD2    H   1   3.29   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     7     .   1   1   1    1    ARG   HD3    H   1   3.29   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     8     .   1   1   1    1    ARG   HE     H   1   7.29   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     9     .   1   1   2    2    GLU   H      H   1   8.80   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     10    .   1   1   2    2    GLU   HA     H   1   4.45   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     11    .   1   1   2    2    GLU   HB2    H   1   2.23   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     12    .   1   1   2    2    GLU   HB3    H   1   2.13   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     13    .   1   1   2    2    GLU   HG2    H   1   2.55   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     14    .   1   1   2    2    GLU   HG3    H   1   2.55   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     15    .   1   1   3    3    ARG   H      H   1   8.44   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     16    .   1   1   3    3    ARG   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     17    .   1   1   3    3    ARG   HB2    H   1   1.92   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     18    .   1   1   3    3    ARG   HB3    H   1   1.89   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     19    .   1   1   3    3    ARG   HG2    H   1   1.75   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     20    .   1   1   3    3    ARG   HG3    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     21    .   1   1   3    3    ARG   HD2    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     22    .   1   1   3    3    ARG   HD3    H   1   3.25   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     23    .   1   1   3    3    ARG   HE     H   1   7.18   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     24    .   1   1   4    4    ASP   H      H   1   8.17   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     25    .   1   1   4    4    ASP   HA     H   1   4.63   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     26    .   1   1   4    4    ASP   HB2    H   1   2.92   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     27    .   1   1   4    4    ASP   HB3    H   1   2.92   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     28    .   1   1   5    5    HIS   H      H   1   8.31   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     29    .   1   1   5    5    HIS   HA     H   1   4.63   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     30    .   1   1   5    5    HIS   HB2    H   1   3.41   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     31    .   1   1   5    5    HIS   HB3    H   1   3.34   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     32    .   1   1   5    5    HIS   HD2    H   1   8.52   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     33    .   1   1   5    5    HIS   HE1    H   1   7.36   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     34    .   1   1   6    6    GLU   H      H   1   8.22   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     35    .   1   1   6    6    GLU   HA     H   1   4.31   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     36    .   1   1   6    6    GLU   HB2    H   1   2.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     37    .   1   1   6    6    GLU   HB3    H   1   2.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     38    .   1   1   6    6    GLU   HG2    H   1   2.54   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     39    .   1   1   6    6    GLU   HG3    H   1   2.54   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     40    .   1   1   7    7    LEU   H      H   1   8.05   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     41    .   1   1   7    7    LEU   HA     H   1   4.26   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     42    .   1   1   7    7    LEU   HB2    H   1   1.79   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     43    .   1   1   7    7    LEU   HB3    H   1   1.79   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     44    .   1   1   7    7    LEU   HG     H   1   1.67   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     45    .   1   1   7    7    LEU   HD11   H   1   0.99   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     46    .   1   1   7    7    LEU   HD12   H   1   0.99   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     47    .   1   1   7    7    LEU   HD13   H   1   0.99   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     48    .   1   1   7    7    LEU   HD21   H   1   0.94   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     49    .   1   1   7    7    LEU   HD22   H   1   0.94   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     50    .   1   1   7    7    LEU   HD23   H   1   0.94   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     51    .   1   1   8    8    ARG   H      H   1   7.94   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     52    .   1   1   8    8    ARG   HA     H   1   4.22   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     53    .   1   1   8    8    ARG   HB2    H   1   1.88   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     54    .   1   1   8    8    ARG   HB3    H   1   1.77   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     55    .   1   1   8    8    ARG   HG2    H   1   1.67   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     56    .   1   1   8    8    ARG   HG3    H   1   1.67   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     57    .   1   1   8    8    ARG   HD2    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     58    .   1   1   8    8    ARG   HD3    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     59    .   1   1   8    8    ARG   HE     H   1   7.22   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     60    .   1   1   9    9    HIS   H      H   1   8.14   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     61    .   1   1   9    9    HIS   HA     H   1   4.68   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     62    .   1   1   9    9    HIS   HB2    H   1   3.42   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     63    .   1   1   9    9    HIS   HB3    H   1   3.29   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     64    .   1   1   9    9    HIS   HD2    H   1   8.52   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     65    .   1   1   9    9    HIS   HE1    H   1   7.32   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     66    .   1   1   10   10   ARG   H      H   1   8.22   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     67    .   1   1   10   10   ARG   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     68    .   1   1   10   10   ARG   HB2    H   1   1.98   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     69    .   1   1   10   10   ARG   HB3    H   1   1.92   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     70    .   1   1   10   10   ARG   HG2    H   1   1.80   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     71    .   1   1   10   10   ARG   HG3    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     72    .   1   1   10   10   ARG   HD2    H   1   3.23   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     73    .   1   1   10   10   ARG   HD3    H   1   3.23   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     74    .   1   1   10   10   ARG   HE     H   1   7.23   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     75    .   1   1   11   11   ARG   H      H   1   8.19   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     76    .   1   1   11   11   ARG   HA     H   1   4.33   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     77    .   1   1   11   11   ARG   HB2    H   1   1.89   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     78    .   1   1   11   11   ARG   HB3    H   1   1.84   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     79    .   1   1   11   11   ARG   HG2    H   1   1.73   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     80    .   1   1   11   11   ARG   HG3    H   1   1.68   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     81    .   1   1   11   11   ARG   HD2    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     82    .   1   1   11   11   ARG   HD3    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     83    .   1   1   11   11   ARG   HE     H   1   7.20   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     84    .   1   1   12   12   HIS   H      H   1   8.24   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     85    .   1   1   12   12   HIS   HA     H   1   4.71   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     86    .   1   1   12   12   HIS   HB2    H   1   3.35   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     87    .   1   1   12   12   HIS   HB3    H   1   3.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     88    .   1   1   12   12   HIS   HD2    H   1   8.52   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     89    .   1   1   12   12   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     90    .   1   1   13   13   HIS   H      H   1   8.35   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     91    .   1   1   13   13   HIS   HA     H   1   4.71   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     92    .   1   1   13   13   HIS   HB2    H   1   3.35   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     93    .   1   1   13   13   HIS   HB3    H   1   3.22   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     94    .   1   1   13   13   HIS   HD2    H   1   8.52   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     95    .   1   1   13   13   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     96    .   1   1   14   14   HIS   H      H   1   8.42   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     97    .   1   1   14   14   HIS   HA     H   1   4.69   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     98    .   1   1   14   14   HIS   HB2    H   1   3.35   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     99    .   1   1   14   14   HIS   HB3    H   1   3.27   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     100   .   1   1   14   14   HIS   HD2    H   1   8.52   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     101   .   1   1   14   14   HIS   HE1    H   1   7.34   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     102   .   1   1   15   15   GLN   H      H   1   8.38   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     103   .   1   1   15   15   GLN   HA     H   1   4.42   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     104   .   1   1   15   15   GLN   HB2    H   1   2.17   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     105   .   1   1   15   15   GLN   HB3    H   1   2.06   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     106   .   1   1   15   15   GLN   HG2    H   1   2.44   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     107   .   1   1   15   15   GLN   HG3    H   1   2.44   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     108   .   1   1   15   15   GLN   HE21   H   1   7.21   .   .   1   .   .   .   .   .   .   .   .   4273   3    
     109   .   1   1   15   15   GLN   HE22   H   1   6.49   .   .   1   .   .   .   .   .   .   .   .   4273   3    

   stop_

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