###################################
     #  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_one
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_one
   _Assigned_chem_shift_list.Entry_ID                     4435
   _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
   _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_one   .   4435   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     VAL   HA     H   1   2.69    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     2     .   1   1   1     1     VAL   HB     H   1   0.42    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     3     .   1   1   1     1     VAL   HG11   H   1   -1.00   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     4     .   1   1   1     1     VAL   HG12   H   1   -1.00   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     5     .   1   1   1     1     VAL   HG13   H   1   -1.00   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     6     .   1   1   1     1     VAL   HG21   H   1   -0.61   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     7     .   1   1   1     1     VAL   HG22   H   1   -0.61   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     8     .   1   1   1     1     VAL   HG23   H   1   -0.61   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     9     .   1   1   2     2     ASP   H      H   1   7.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     10    .   1   1   2     2     ASP   HA     H   1   3.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     11    .   1   1   2     2     ASP   HB2    H   1   1.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     12    .   1   1   2     2     ASP   HB3    H   1   1.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     13    .   1   1   3     3     VAL   H      H   1   6.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     14    .   1   1   3     3     VAL   HA     H   1   -1.21   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     15    .   1   1   3     3     VAL   HB     H   1   1.14    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     16    .   1   1   3     3     VAL   HG11   H   1   0.00    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     17    .   1   1   3     3     VAL   HG12   H   1   0.00    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     18    .   1   1   3     3     VAL   HG13   H   1   0.00    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     19    .   1   1   3     3     VAL   HG21   H   1   -0.38   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     20    .   1   1   3     3     VAL   HG22   H   1   -0.38   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     21    .   1   1   3     3     VAL   HG23   H   1   -0.38   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     22    .   1   1   4     4     PRO   HA     H   1   4.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     23    .   1   1   4     4     PRO   HB2    H   1   3.11    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     24    .   1   1   4     4     PRO   HB3    H   1   2.74    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     25    .   1   1   4     4     PRO   HG2    H   1   1.95    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     26    .   1   1   4     4     PRO   HG3    H   1   1.63    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     27    .   1   1   4     4     PRO   HD2    H   1   1.33    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     28    .   1   1   4     4     PRO   HD3    H   1   4.05    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     29    .   1   1   5     5     ALA   H      H   1   8.55    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     30    .   1   1   5     5     ALA   HA     H   1   4.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     31    .   1   1   5     5     ALA   HB1    H   1   1.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     32    .   1   1   5     5     ALA   HB2    H   1   1.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     33    .   1   1   5     5     ALA   HB3    H   1   1.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     34    .   1   1   6     6     ASP   H      H   1   9.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     35    .   1   1   6     6     ASP   HA     H   1   6.24    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     36    .   1   1   6     6     ASP   HB2    H   1   3.42    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     37    .   1   1   6     6     ASP   HB3    H   1   3.11    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     38    .   1   1   7     7     GLY   H      H   1   9.01    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     39    .   1   1   7     7     GLY   HA2    H   1   4.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     40    .   1   1   7     7     GLY   HA3    H   1   3.52    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     41    .   1   1   8     8     ALA   H      H   1   7.64    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     42    .   1   1   8     8     ALA   HA     H   1   4.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     43    .   1   1   8     8     ALA   HB1    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     44    .   1   1   8     8     ALA   HB2    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     45    .   1   1   8     8     ALA   HB3    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     46    .   1   1   9     9     LYS   H      H   1   8.49    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     47    .   1   1   9     9     LYS   HA     H   1   4.03    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     48    .   1   1   9     9     LYS   HB2    H   1   1.63    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     49    .   1   1   9     9     LYS   HB3    H   1   1.63    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     50    .   1   1   9     9     LYS   HG2    H   1   1.01    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     51    .   1   1   9     9     LYS   HG3    H   1   1.01    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     52    .   1   1   9     9     LYS   HD2    H   1   1.60    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     53    .   1   1   9     9     LYS   HD3    H   1   1.34    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     54    .   1   1   9     9     LYS   HE2    H   1   2.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     55    .   1   1   9     9     LYS   HE3    H   1   2.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     56    .   1   1   10    10    ILE   H      H   1   8.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     57    .   1   1   10    10    ILE   HA     H   1   2.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     58    .   1   1   10    10    ILE   HB     H   1   0.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     59    .   1   1   10    10    ILE   HG21   H   1   -0.10   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     60    .   1   1   10    10    ILE   HG22   H   1   -0.10   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     61    .   1   1   10    10    ILE   HG23   H   1   -0.10   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     62    .   1   1   10    10    ILE   HG12   H   1   0.38    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     63    .   1   1   10    10    ILE   HG13   H   1   -0.21   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     64    .   1   1   10    10    ILE   HD11   H   1   -1.23   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     65    .   1   1   10    10    ILE   HD12   H   1   -1.23   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     66    .   1   1   10    10    ILE   HD13   H   1   -1.23   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     67    .   1   1   11    11    ASP   H      H   1   7.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     68    .   1   1   11    11    ASP   HA     H   1   4.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     69    .   1   1   11    11    ASP   HB2    H   1   2.10    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     70    .   1   1   11    11    ASP   HB3    H   1   2.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     71    .   1   1   12    12    PHE   H      H   1   9.91    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     72    .   1   1   12    12    PHE   HA     H   1   4.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     73    .   1   1   12    12    PHE   HB2    H   1   2.69    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     74    .   1   1   12    12    PHE   HB3    H   1   3.34    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     75    .   1   1   12    12    PHE   HD1    H   1   6.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     76    .   1   1   12    12    PHE   HD2    H   1   6.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     77    .   1   1   12    12    PHE   HE1    H   1   6.58    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     78    .   1   1   12    12    PHE   HE2    H   1   6.58    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     79    .   1   1   12    12    PHE   HZ     H   1   6.84    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     80    .   1   1   13    13    ILE   H      H   1   9.98    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     81    .   1   1   13    13    ILE   HA     H   1   4.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     82    .   1   1   13    13    ILE   HB     H   1   2.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     83    .   1   1   13    13    ILE   HG21   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     84    .   1   1   13    13    ILE   HG22   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     85    .   1   1   13    13    ILE   HG23   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     86    .   1   1   13    13    ILE   HG12   H   1   2.01    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     87    .   1   1   13    13    ILE   HG13   H   1   2.61    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     88    .   1   1   13    13    ILE   HD11   H   1   2.35    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     89    .   1   1   13    13    ILE   HD12   H   1   2.35    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     90    .   1   1   13    13    ILE   HD13   H   1   2.35    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     91    .   1   1   14    14    ALA   H      H   1   9.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     92    .   1   1   14    14    ALA   HA     H   1   4.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     93    .   1   1   14    14    ALA   HB1    H   1   1.49    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     94    .   1   1   14    14    ALA   HB2    H   1   1.49    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     95    .   1   1   14    14    ALA   HB3    H   1   1.49    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     96    .   1   1   15    15    GLY   H      H   1   8.41    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     97    .   1   1   15    15    GLY   HA2    H   1   4.21    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     98    .   1   1   15    15    GLY   HA3    H   1   4.08    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     99    .   1   1   16    16    GLY   H      H   1   8.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     100   .   1   1   16    16    GLY   HA2    H   1   4.08    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     101   .   1   1   16    16    GLY   HA3    H   1   3.77    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     102   .   1   1   17    17    GLU   H      H   1   7.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     103   .   1   1   17    17    GLU   HA     H   1   4.09    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     104   .   1   1   17    17    GLU   HB2    H   1   2.04    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     105   .   1   1   17    17    GLU   HB3    H   1   2.04    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     106   .   1   1   17    17    GLU   HG2    H   1   2.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     107   .   1   1   17    17    GLU   HG3    H   1   2.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     108   .   1   1   18    18    LYS   H      H   1   7.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     109   .   1   1   18    18    LYS   HA     H   1   4.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     110   .   1   1   18    18    LYS   HB2    H   1   1.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     111   .   1   1   18    18    LYS   HB3    H   1   1.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     112   .   1   1   18    18    LYS   HG2    H   1   1.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     113   .   1   1   18    18    LYS   HG3    H   1   1.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     114   .   1   1   18    18    LYS   HD2    H   1   1.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     115   .   1   1   18    18    LYS   HD3    H   1   1.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     116   .   1   1   18    18    LYS   HE2    H   1   2.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     117   .   1   1   18    18    LYS   HE3    H   1   2.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     118   .   1   1   19    19    ASN   H      H   1   7.55    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     119   .   1   1   19    19    ASN   HA     H   1   4.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     120   .   1   1   19    19    ASN   HB2    H   1   2.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     121   .   1   1   19    19    ASN   HB3    H   1   3.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     122   .   1   1   19    19    ASN   HD21   H   1   7.92    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     123   .   1   1   19    19    ASN   HD22   H   1   8.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     124   .   1   1   20    20    LEU   H      H   1   10.15   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     125   .   1   1   20    20    LEU   HA     H   1   5.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     126   .   1   1   20    20    LEU   HB2    H   1   2.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     127   .   1   1   20    20    LEU   HB3    H   1   2.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     128   .   1   1   20    20    LEU   HG     H   1   2.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     129   .   1   1   20    20    LEU   HD11   H   1   2.27    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     130   .   1   1   20    20    LEU   HD12   H   1   2.27    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     131   .   1   1   20    20    LEU   HD13   H   1   2.27    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     132   .   1   1   21    21    THR   H      H   1   9.09    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     133   .   1   1   21    21    THR   HA     H   1   4.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     134   .   1   1   21    21    THR   HB     H   1   3.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     135   .   1   1   21    21    THR   HG21   H   1   0.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     136   .   1   1   21    21    THR   HG22   H   1   0.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     137   .   1   1   21    21    THR   HG23   H   1   0.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     138   .   1   1   22    22    VAL   H      H   1   7.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     139   .   1   1   22    22    VAL   HA     H   1   4.42    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     140   .   1   1   22    22    VAL   HB     H   1   -0.54   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     141   .   1   1   22    22    VAL   HG11   H   1   -1.06   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     142   .   1   1   22    22    VAL   HG12   H   1   -1.06   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     143   .   1   1   22    22    VAL   HG13   H   1   -1.06   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     144   .   1   1   22    22    VAL   HG21   H   1   -1.75   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     145   .   1   1   22    22    VAL   HG22   H   1   -1.75   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     146   .   1   1   22    22    VAL   HG23   H   1   -1.75   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     147   .   1   1   23    23    VAL   H      H   1   7.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     148   .   1   1   23    23    VAL   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     149   .   1   1   23    23    VAL   HB     H   1   1.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     150   .   1   1   23    23    VAL   HG11   H   1   0.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     151   .   1   1   23    23    VAL   HG12   H   1   0.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     152   .   1   1   23    23    VAL   HG13   H   1   0.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     153   .   1   1   23    23    VAL   HG21   H   1   0.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     154   .   1   1   23    23    VAL   HG22   H   1   0.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     155   .   1   1   23    23    VAL   HG23   H   1   0.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     156   .   1   1   24    24    PHE   H      H   1   9.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     157   .   1   1   24    24    PHE   HA     H   1   3.81    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     158   .   1   1   24    24    PHE   HB2    H   1   2.13    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     159   .   1   1   24    24    PHE   HB3    H   1   1.21    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     160   .   1   1   24    24    PHE   HD1    H   1   7.46    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     161   .   1   1   24    24    PHE   HD2    H   1   6.77    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     162   .   1   1   24    24    PHE   HE1    H   1   7.53    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     163   .   1   1   24    24    PHE   HE2    H   1   6.81    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     164   .   1   1   25    25    ASN   H      H   1   9.24    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     165   .   1   1   25    25    ASN   HA     H   1   6.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     166   .   1   1   25    25    ASN   HB2    H   1   3.00    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     167   .   1   1   25    25    ASN   HB3    H   1   2.92    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     168   .   1   1   25    25    ASN   HD21   H   1   7.94    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     169   .   1   1   25    25    ASN   HD22   H   1   5.96    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     170   .   1   1   26    26    HIS   H      H   1   11.67   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     171   .   1   1   26    26    HIS   HA     H   1   8.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     172   .   1   1   26    26    HIS   HB2    H   1   10.94   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     173   .   1   1   26    26    HIS   HB3    H   1   8.66    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     174   .   1   1   27    27    SER   H      H   1   11.62   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     175   .   1   1   27    27    SER   HA     H   1   5.48    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     176   .   1   1   27    27    SER   HB2    H   1   4.48    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     177   .   1   1   27    27    SER   HB3    H   1   4.91    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     178   .   1   1   28    28    THR   H      H   1   7.96    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     179   .   1   1   28    28    THR   HA     H   1   4.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     180   .   1   1   28    28    THR   HB     H   1   2.98    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     181   .   1   1   28    28    THR   HG21   H   1   -0.02   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     182   .   1   1   28    28    THR   HG22   H   1   -0.02   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     183   .   1   1   28    28    THR   HG23   H   1   -0.02   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     184   .   1   1   29    29    HIS   H      H   1   10.28   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     185   .   1   1   29    29    HIS   HA     H   1   7.42    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     186   .   1   1   29    29    HIS   HB2    H   1   10.15   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     187   .   1   1   29    29    HIS   HB3    H   1   9.17    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     188   .   1   1   30    30    LYS   H      H   1   8.53    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     189   .   1   1   30    30    LYS   HA     H   1   5.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     190   .   1   1   30    30    LYS   HB2    H   1   2.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     191   .   1   1   30    30    LYS   HB3    H   1   2.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     192   .   1   1   30    30    LYS   HG2    H   1   2.70    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     193   .   1   1   30    30    LYS   HG3    H   1   2.02    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     194   .   1   1   30    30    LYS   HD2    H   1   2.18    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     195   .   1   1   30    30    LYS   HD3    H   1   2.18    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     196   .   1   1   30    30    LYS   HE2    H   1   3.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     197   .   1   1   30    30    LYS   HE3    H   1   3.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     198   .   1   1   31    31    ASP   H      H   1   9.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     199   .   1   1   31    31    ASP   HA     H   1   5.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     200   .   1   1   31    31    ASP   HB2    H   1   3.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     201   .   1   1   31    31    ASP   HB3    H   1   2.94    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     202   .   1   1   32    32    VAL   H      H   1   8.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     203   .   1   1   32    32    VAL   HA     H   1   4.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     204   .   1   1   32    32    VAL   HB     H   1   2.78    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     205   .   1   1   32    32    VAL   HG11   H   1   0.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     206   .   1   1   32    32    VAL   HG12   H   1   0.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     207   .   1   1   32    32    VAL   HG13   H   1   0.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     208   .   1   1   32    32    VAL   HG21   H   1   0.61    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     209   .   1   1   32    32    VAL   HG22   H   1   0.61    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     210   .   1   1   32    32    VAL   HG23   H   1   0.61    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     211   .   1   1   33    33    LYS   H      H   1   8.64    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     212   .   1   1   33    33    LYS   HA     H   1   4.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     213   .   1   1   33    33    LYS   HB2    H   1   1.89    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     214   .   1   1   33    33    LYS   HB3    H   1   2.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     215   .   1   1   33    33    LYS   HG2    H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     216   .   1   1   33    33    LYS   HG3    H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     217   .   1   1   33    33    LYS   HD2    H   1   1.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     218   .   1   1   33    33    LYS   HD3    H   1   1.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     219   .   1   1   33    33    LYS   HE2    H   1   3.21    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     220   .   1   1   33    33    LYS   HE3    H   1   3.20    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     221   .   1   1   34    34    CYS   H      H   1   8.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     222   .   1   1   34    34    CYS   HA     H   1   4.97    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     223   .   1   1   34    34    CYS   HB2    H   1   2.98    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     224   .   1   1   34    34    CYS   HB3    H   1   2.70    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     225   .   1   1   35    35    ASP   H      H   1   8.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     226   .   1   1   35    35    ASP   HA     H   1   5.77    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     227   .   1   1   35    35    ASP   HB2    H   1   3.92    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     228   .   1   1   35    35    ASP   HB3    H   1   3.35    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     229   .   1   1   36    36    ASP   H      H   1   8.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     230   .   1   1   36    36    ASP   HA     H   1   4.98    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     231   .   1   1   36    36    ASP   HB2    H   1   1.58    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     232   .   1   1   36    36    ASP   HB3    H   1   2.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     233   .   1   1   37    37    CYS   H      H   1   6.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     234   .   1   1   37    37    CYS   HA     H   1   2.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     235   .   1   1   37    37    CYS   HB2    H   1   1.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     236   .   1   1   37    37    CYS   HB3    H   1   -2.84   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     237   .   1   1   38    38    HIS   H      H   1   10.57   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     238   .   1   1   38    38    HIS   HA     H   1   6.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     239   .   1   1   38    38    HIS   HB2    H   1   6.42    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     240   .   1   1   38    38    HIS   HB3    H   1   12.95   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     241   .   1   1   39    39    HIS   H      H   1   11.22   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     242   .   1   1   39    39    HIS   HA     H   1   8.42    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     243   .   1   1   39    39    HIS   HB2    H   1   9.24    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     244   .   1   1   39    39    HIS   HB3    H   1   8.77    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     245   .   1   1   40    40    GLN   H      H   1   13.17   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     246   .   1   1   40    40    GLN   HA     H   1   7.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     247   .   1   1   40    40    GLN   HB2    H   1   3.42    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     248   .   1   1   40    40    GLN   HB3    H   1   4.05    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     249   .   1   1   40    40    GLN   HG2    H   1   2.80    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     250   .   1   1   40    40    GLN   HG3    H   1   2.17    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     251   .   1   1   41    41    PRO   HA     H   1   5.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     252   .   1   1   41    41    PRO   HB2    H   1   2.32    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     253   .   1   1   41    41    PRO   HB3    H   1   2.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     254   .   1   1   41    41    PRO   HG2    H   1   2.68    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     255   .   1   1   41    41    PRO   HG3    H   1   2.59    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     256   .   1   1   41    41    PRO   HD2    H   1   5.62    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     257   .   1   1   41    41    PRO   HD3    H   1   4.48    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     258   .   1   1   42    42    GLY   H      H   1   8.78    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     259   .   1   1   42    42    GLY   HA2    H   1   4.82    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     260   .   1   1   42    42    GLY   HA3    H   1   4.03    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     261   .   1   1   43    43    ASP   H      H   1   8.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     262   .   1   1   43    43    ASP   HA     H   1   2.85    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     263   .   1   1   44    44    LYS   H      H   1   8.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     264   .   1   1   44    44    LYS   HA     H   1   4.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     265   .   1   1   44    44    LYS   HB2    H   1   2.44    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     266   .   1   1   44    44    LYS   HB3    H   1   1.72    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     267   .   1   1   44    44    LYS   HG2    H   1   1.86    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     268   .   1   1   44    44    LYS   HG3    H   1   1.63    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     269   .   1   1   44    44    LYS   HD2    H   1   1.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     270   .   1   1   44    44    LYS   HD3    H   1   1.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     271   .   1   1   44    44    LYS   HE2    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     272   .   1   1   44    44    LYS   HE3    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     273   .   1   1   45    45    GLN   H      H   1   7.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     274   .   1   1   45    45    GLN   HA     H   1   5.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     275   .   1   1   45    45    GLN   HB2    H   1   3.22    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     276   .   1   1   45    45    GLN   HB3    H   1   2.34    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     277   .   1   1   45    45    GLN   HG2    H   1   3.42    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     278   .   1   1   45    45    GLN   HG3    H   1   2.36    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     279   .   1   1   45    45    GLN   HE21   H   1   7.77    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     280   .   1   1   45    45    GLN   HE22   H   1   8.46    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     281   .   1   1   46    46    TYR   H      H   1   9.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     282   .   1   1   46    46    TYR   HA     H   1   6.66    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     283   .   1   1   46    46    TYR   HB2    H   1   2.66    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     284   .   1   1   46    46    TYR   HB3    H   1   3.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     285   .   1   1   46    46    TYR   HD1    H   1   6.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     286   .   1   1   46    46    TYR   HD2    H   1   6.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     287   .   1   1   46    46    TYR   HE1    H   1   5.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     288   .   1   1   46    46    TYR   HE2    H   1   5.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     289   .   1   1   47    47    ALA   H      H   1   8.13    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     290   .   1   1   47    47    ALA   HA     H   1   4.85    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     291   .   1   1   47    47    ALA   HB1    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     292   .   1   1   47    47    ALA   HB2    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     293   .   1   1   47    47    ALA   HB3    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     294   .   1   1   48    48    GLY   H      H   1   8.91    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     295   .   1   1   48    48    GLY   HA2    H   1   4.18    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     296   .   1   1   48    48    GLY   HA3    H   1   3.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     297   .   1   1   49    49    CYS   H      H   1   7.25    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     298   .   1   1   49    49    CYS   HA     H   1   3.10    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     299   .   1   1   49    49    CYS   HB2    H   1   0.80    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     300   .   1   1   49    49    CYS   HB3    H   1   0.68    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     301   .   1   1   50    50    THR   H      H   1   7.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     302   .   1   1   50    50    THR   HA     H   1   5.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     303   .   1   1   50    50    THR   HB     H   1   4.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     304   .   1   1   50    50    THR   HG21   H   1   4.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     305   .   1   1   50    50    THR   HG22   H   1   4.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     306   .   1   1   50    50    THR   HG23   H   1   4.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     307   .   1   1   51    51    THR   H      H   1   7.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     308   .   1   1   51    51    THR   HA     H   1   4.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     309   .   1   1   51    51    THR   HB     H   1   4.45    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     310   .   1   1   51    51    THR   HG21   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     311   .   1   1   51    51    THR   HG22   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     312   .   1   1   51    51    THR   HG23   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     313   .   1   1   51    51    THR   HG1    H   1   6.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     314   .   1   1   52    52    ASP   H      H   1   8.51    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     315   .   1   1   52    52    ASP   HA     H   1   4.46    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     316   .   1   1   52    52    ASP   HB2    H   1   2.78    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     317   .   1   1   52    52    ASP   HB3    H   1   2.74    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     318   .   1   1   53    53    GLY   H      H   1   7.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     319   .   1   1   53    53    GLY   HA2    H   1   4.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     320   .   1   1   53    53    GLY   HA3    H   1   3.52    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     321   .   1   1   54    54    CYS   H      H   1   8.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     322   .   1   1   54    54    CYS   HA     H   1   3.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     323   .   1   1   54    54    CYS   HB2    H   1   5.09    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     324   .   1   1   54    54    CYS   HB3    H   1   4.18    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     325   .   1   1   55    55    HIS   H      H   1   12.44   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     326   .   1   1   55    55    HIS   HA     H   1   9.61    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     327   .   1   1   55    55    HIS   HB2    H   1   8.24    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     328   .   1   1   55    55    HIS   HB3    H   1   13.86   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     329   .   1   1   56    56    ASN   H      H   1   9.34    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     330   .   1   1   56    56    ASN   HA     H   1   5.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     331   .   1   1   56    56    ASN   HB2    H   1   3.56    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     332   .   1   1   56    56    ASN   HB3    H   1   3.30    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     333   .   1   1   56    56    ASN   HD21   H   1   8.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     334   .   1   1   56    56    ASN   HD22   H   1   7.19    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     335   .   1   1   57    57    ILE   H      H   1   9.74    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     336   .   1   1   57    57    ILE   HA     H   1   4.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     337   .   1   1   57    57    ILE   HB     H   1   2.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     338   .   1   1   57    57    ILE   HG21   H   1   1.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     339   .   1   1   57    57    ILE   HG22   H   1   1.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     340   .   1   1   57    57    ILE   HG23   H   1   1.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     341   .   1   1   57    57    ILE   HG12   H   1   2.08    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     342   .   1   1   57    57    ILE   HG13   H   1   2.08    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     343   .   1   1   57    57    ILE   HD11   H   1   1.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     344   .   1   1   57    57    ILE   HD12   H   1   1.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     345   .   1   1   57    57    ILE   HD13   H   1   1.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     346   .   1   1   58    58    LEU   H      H   1   9.66    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     347   .   1   1   58    58    LEU   HA     H   1   5.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     348   .   1   1   58    58    LEU   HB2    H   1   2.30    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     349   .   1   1   58    58    LEU   HB3    H   1   2.29    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     350   .   1   1   58    58    LEU   HG     H   1   2.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     351   .   1   1   58    58    LEU   HD11   H   1   1.46    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     352   .   1   1   58    58    LEU   HD12   H   1   1.46    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     353   .   1   1   58    58    LEU   HD13   H   1   1.46    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     354   .   1   1   58    58    LEU   HD21   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     355   .   1   1   58    58    LEU   HD22   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     356   .   1   1   58    58    LEU   HD23   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     357   .   1   1   59    59    ASP   H      H   1   7.66    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     358   .   1   1   59    59    ASP   HA     H   1   5.15    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     359   .   1   1   59    59    ASP   HB2    H   1   3.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     360   .   1   1   59    59    ASP   HB3    H   1   3.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     361   .   1   1   60    60    LYS   H      H   1   9.32    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     362   .   1   1   60    60    LYS   HA     H   1   4.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     363   .   1   1   60    60    LYS   HB2    H   1   1.97    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     364   .   1   1   60    60    LYS   HB3    H   1   1.96    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     365   .   1   1   60    60    LYS   HG2    H   1   1.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     366   .   1   1   60    60    LYS   HG3    H   1   1.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     367   .   1   1   60    60    LYS   HD2    H   1   1.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     368   .   1   1   60    60    LYS   HD3    H   1   1.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     369   .   1   1   61    61    ALA   H      H   1   8.81    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     370   .   1   1   61    61    ALA   HA     H   1   4.55    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     371   .   1   1   61    61    ALA   HB1    H   1   1.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     372   .   1   1   61    61    ALA   HB2    H   1   1.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     373   .   1   1   61    61    ALA   HB3    H   1   1.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     374   .   1   1   62    62    ASP   H      H   1   8.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     375   .   1   1   62    62    ASP   HA     H   1   4.85    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     376   .   1   1   62    62    ASP   HB2    H   1   3.51    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     377   .   1   1   62    62    ASP   HB3    H   1   2.96    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     378   .   1   1   63    63    LYS   H      H   1   9.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     379   .   1   1   63    63    LYS   HA     H   1   5.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     380   .   1   1   63    63    LYS   HB2    H   1   1.97    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     381   .   1   1   63    63    LYS   HB3    H   1   1.94    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     382   .   1   1   63    63    LYS   HG2    H   1   1.87    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     383   .   1   1   63    63    LYS   HG3    H   1   1.83    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     384   .   1   1   63    63    LYS   HD2    H   1   2.52    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     385   .   1   1   63    63    LYS   HD3    H   1   2.52    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     386   .   1   1   63    63    LYS   HE2    H   1   3.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     387   .   1   1   63    63    LYS   HE3    H   1   3.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     388   .   1   1   64    64    SER   H      H   1   9.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     389   .   1   1   64    64    SER   HA     H   1   4.81    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     390   .   1   1   64    64    SER   HB2    H   1   4.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     391   .   1   1   64    64    SER   HB3    H   1   4.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     392   .   1   1   65    65    VAL   H      H   1   8.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     393   .   1   1   65    65    VAL   HA     H   1   4.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     394   .   1   1   65    65    VAL   HB     H   1   1.20    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     395   .   1   1   65    65    VAL   HG11   H   1   -0.35   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     396   .   1   1   65    65    VAL   HG12   H   1   -0.35   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     397   .   1   1   65    65    VAL   HG13   H   1   -0.35   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     398   .   1   1   65    65    VAL   HG21   H   1   -0.06   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     399   .   1   1   65    65    VAL   HG22   H   1   -0.06   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     400   .   1   1   65    65    VAL   HG23   H   1   -0.06   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     401   .   1   1   66    66    ASN   H      H   1   8.24    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     402   .   1   1   66    66    ASN   HA     H   1   6.92    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     403   .   1   1   66    66    ASN   HB2    H   1   3.03    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     404   .   1   1   66    66    ASN   HB3    H   1   4.23    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     405   .   1   1   66    66    ASN   HD21   H   1   8.13    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     406   .   1   1   66    66    ASN   HD22   H   1   6.09    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     407   .   1   1   67    67    SER   H      H   1   9.15    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     408   .   1   1   67    67    SER   HA     H   1   6.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     409   .   1   1   67    67    SER   HB2    H   1   5.66    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     410   .   1   1   67    67    SER   HB3    H   1   5.52    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     411   .   1   1   68    68    TRP   H      H   1   9.97    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     412   .   1   1   68    68    TRP   HA     H   1   7.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     413   .   1   1   68    68    TRP   HB2    H   1   5.35    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     414   .   1   1   68    68    TRP   HB3    H   1   4.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     415   .   1   1   68    68    TRP   HD1    H   1   7.52    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     416   .   1   1   68    68    TRP   HE3    H   1   8.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     417   .   1   1   68    68    TRP   HE1    H   1   9.83    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     418   .   1   1   68    68    TRP   HZ3    H   1   4.25    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     419   .   1   1   68    68    TRP   HZ2    H   1   5.60    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     420   .   1   1   68    68    TRP   HH2    H   1   3.97    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     421   .   1   1   69    69    TYR   H      H   1   11.10   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     422   .   1   1   69    69    TYR   HA     H   1   6.46    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     423   .   1   1   69    69    TYR   HB2    H   1   4.80    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     424   .   1   1   69    69    TYR   HB3    H   1   4.63    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     425   .   1   1   69    69    TYR   HD1    H   1   9.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     426   .   1   1   69    69    TYR   HD2    H   1   9.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     427   .   1   1   69    69    TYR   HE1    H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     428   .   1   1   69    69    TYR   HE2    H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     429   .   1   1   70    70    LYS   H      H   1   9.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     430   .   1   1   70    70    LYS   HA     H   1   5.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     431   .   1   1   70    70    LYS   HB2    H   1   3.52    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     432   .   1   1   70    70    LYS   HB3    H   1   3.25    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     433   .   1   1   70    70    LYS   HG2    H   1   2.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     434   .   1   1   70    70    LYS   HG3    H   1   2.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     435   .   1   1   70    70    LYS   HD2    H   1   2.28    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     436   .   1   1   70    70    LYS   HD3    H   1   2.28    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     437   .   1   1   70    70    LYS   HE2    H   1   3.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     438   .   1   1   70    70    LYS   HE3    H   1   3.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     439   .   1   1   71    71    VAL   H      H   1   9.15    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     440   .   1   1   71    71    VAL   HA     H   1   4.42    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     441   .   1   1   71    71    VAL   HB     H   1   1.69    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     442   .   1   1   71    71    VAL   HG11   H   1   2.44    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     443   .   1   1   71    71    VAL   HG12   H   1   2.44    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     444   .   1   1   71    71    VAL   HG13   H   1   2.44    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     445   .   1   1   72    72    VAL   H      H   1   7.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     446   .   1   1   72    72    VAL   HA     H   1   2.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     447   .   1   1   72    72    VAL   HB     H   1   2.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     448   .   1   1   72    72    VAL   HG11   H   1   -4.16   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     449   .   1   1   72    72    VAL   HG12   H   1   -4.16   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     450   .   1   1   72    72    VAL   HG13   H   1   -4.16   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     451   .   1   1   72    72    VAL   HG21   H   1   -2.07   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     452   .   1   1   72    72    VAL   HG22   H   1   -2.07   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     453   .   1   1   72    72    VAL   HG23   H   1   -2.07   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     454   .   1   1   73    73    HIS   H      H   1   10.16   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     455   .   1   1   73    73    HIS   HA     H   1   5.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     456   .   1   1   73    73    HIS   HB2    H   1   8.98    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     457   .   1   1   73    73    HIS   HB3    H   1   8.41    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     458   .   1   1   74    74    ASP   H      H   1   9.50    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     459   .   1   1   74    74    ASP   HA     H   1   5.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     460   .   1   1   74    74    ASP   HB2    H   1   3.53    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     461   .   1   1   74    74    ASP   HB3    H   1   3.13    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     462   .   1   1   75    75    ALA   H      H   1   8.78    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     463   .   1   1   75    75    ALA   HA     H   1   3.94    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     464   .   1   1   75    75    ALA   HB1    H   1   1.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     465   .   1   1   75    75    ALA   HB2    H   1   1.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     466   .   1   1   75    75    ALA   HB3    H   1   1.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     467   .   1   1   76    76    LYS   H      H   1   8.08    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     468   .   1   1   76    76    LYS   HA     H   1   4.32    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     469   .   1   1   76    76    LYS   HB2    H   1   1.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     470   .   1   1   76    76    LYS   HB3    H   1   1.86    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     471   .   1   1   76    76    LYS   HG2    H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     472   .   1   1   76    76    LYS   HG3    H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     473   .   1   1   76    76    LYS   HD2    H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     474   .   1   1   76    76    LYS   HD3    H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     475   .   1   1   76    76    LYS   HE2    H   1   3.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     476   .   1   1   76    76    LYS   HE3    H   1   3.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     477   .   1   1   77    77    GLY   H      H   1   8.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     478   .   1   1   77    77    GLY   HA2    H   1   3.76    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     479   .   1   1   77    77    GLY   HA3    H   1   3.71    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     480   .   1   1   78    78    GLY   H      H   1   7.40    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     481   .   1   1   78    78    GLY   HA2    H   1   3.75    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     482   .   1   1   78    78    GLY   HA3    H   1   4.23    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     483   .   1   1   79    79    ALA   H      H   1   9.17    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     484   .   1   1   79    79    ALA   HA     H   1   4.23    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     485   .   1   1   79    79    ALA   HB1    H   1   1.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     486   .   1   1   79    79    ALA   HB2    H   1   1.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     487   .   1   1   79    79    ALA   HB3    H   1   1.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     488   .   1   1   80    80    LYS   H      H   1   7.48    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     489   .   1   1   80    80    LYS   HA     H   1   4.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     490   .   1   1   80    80    LYS   HB2    H   1   1.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     491   .   1   1   80    80    LYS   HB3    H   1   1.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     492   .   1   1   80    80    LYS   HG2    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     493   .   1   1   80    80    LYS   HG3    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     494   .   1   1   80    80    LYS   HE2    H   1   4.05    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     495   .   1   1   80    80    LYS   HE3    H   1   4.04    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     496   .   1   1   81    81    PRO   HA     H   1   3.49    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     497   .   1   1   81    81    PRO   HB2    H   1   -0.22   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     498   .   1   1   81    81    PRO   HB3    H   1   1.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     499   .   1   1   81    81    PRO   HG2    H   1   0.76    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     500   .   1   1   81    81    PRO   HG3    H   1   0.09    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     501   .   1   1   81    81    PRO   HD2    H   1   3.12    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     502   .   1   1   81    81    PRO   HD3    H   1   2.94    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     503   .   1   1   82    82    THR   H      H   1   7.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     504   .   1   1   82    82    THR   HA     H   1   2.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     505   .   1   1   82    82    THR   HB     H   1   3.44    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     506   .   1   1   82    82    THR   HG21   H   1   0.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     507   .   1   1   82    82    THR   HG22   H   1   0.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     508   .   1   1   82    82    THR   HG23   H   1   0.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     509   .   1   1   82    82    THR   HG1    H   1   5.64    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     510   .   1   1   83    83    CYS   H      H   1   5.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     511   .   1   1   83    83    CYS   HA     H   1   4.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     512   .   1   1   83    83    CYS   HB2    H   1   3.95    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     513   .   1   1   83    83    CYS   HB3    H   1   3.12    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     514   .   1   1   84    84    ILE   H      H   1   6.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     515   .   1   1   84    84    ILE   HA     H   1   4.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     516   .   1   1   84    84    ILE   HB     H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     517   .   1   1   84    84    ILE   HG21   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     518   .   1   1   84    84    ILE   HG22   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     519   .   1   1   84    84    ILE   HG23   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     520   .   1   1   84    84    ILE   HG12   H   1   2.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     521   .   1   1   84    84    ILE   HG13   H   1   2.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     522   .   1   1   84    84    ILE   HD11   H   1   1.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     523   .   1   1   84    84    ILE   HD12   H   1   1.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     524   .   1   1   84    84    ILE   HD13   H   1   1.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     525   .   1   1   85    85    SER   H      H   1   8.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     526   .   1   1   85    85    SER   HA     H   1   3.77    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     527   .   1   1   85    85    SER   HB2    H   1   3.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     528   .   1   1   85    85    SER   HB3    H   1   3.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     529   .   1   1   85    85    SER   HG     H   1   5.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     530   .   1   1   86    86    CYS   H      H   1   6.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     531   .   1   1   86    86    CYS   HA     H   1   3.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     532   .   1   1   86    86    CYS   HB2    H   1   0.46    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     533   .   1   1   86    86    CYS   HB3    H   1   -1.66   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     534   .   1   1   87    87    HIS   H      H   1   7.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     535   .   1   1   87    87    HIS   HA     H   1   6.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     536   .   1   1   87    87    HIS   HB2    H   1   19.49   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     537   .   1   1   87    87    HIS   HB3    H   1   12.50   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     538   .   1   1   88    88    LYS   H      H   1   9.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     539   .   1   1   88    88    LYS   HA     H   1   4.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     540   .   1   1   88    88    LYS   HB2    H   1   2.25    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     541   .   1   1   88    88    LYS   HB3    H   1   2.25    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     542   .   1   1   88    88    LYS   HG2    H   1   1.98    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     543   .   1   1   88    88    LYS   HG3    H   1   1.76    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     544   .   1   1   88    88    LYS   HD2    H   1   1.97    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     545   .   1   1   88    88    LYS   HD3    H   1   1.75    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     546   .   1   1   88    88    LYS   HE2    H   1   3.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     547   .   1   1   88    88    LYS   HE3    H   1   3.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     548   .   1   1   89    89    ASP   H      H   1   7.51    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     549   .   1   1   89    89    ASP   HA     H   1   4.55    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     550   .   1   1   89    89    ASP   HB2    H   1   2.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     551   .   1   1   89    89    ASP   HB3    H   1   2.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     552   .   1   1   90    90    LYS   H      H   1   8.36    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     553   .   1   1   90    90    LYS   HA     H   1   4.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     554   .   1   1   90    90    LYS   HB2    H   1   2.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     555   .   1   1   90    90    LYS   HB3    H   1   2.47    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     556   .   1   1   90    90    LYS   HG2    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     557   .   1   1   90    90    LYS   HG3    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     558   .   1   1   90    90    LYS   HD2    H   1   1.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     559   .   1   1   90    90    LYS   HD3    H   1   1.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     560   .   1   1   90    90    LYS   HE2    H   1   3.01    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     561   .   1   1   90    90    LYS   HE3    H   1   3.00    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     562   .   1   1   91    91    ALA   H      H   1   8.85    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     563   .   1   1   91    91    ALA   HA     H   1   4.33    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     564   .   1   1   91    91    ALA   HB1    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     565   .   1   1   91    91    ALA   HB2    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     566   .   1   1   91    91    ALA   HB3    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     567   .   1   1   92    92    GLY   H      H   1   7.62    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     568   .   1   1   92    92    GLY   HA2    H   1   3.96    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     569   .   1   1   92    92    GLY   HA3    H   1   3.96    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     570   .   1   1   93    93    ASP   H      H   1   8.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     571   .   1   1   93    93    ASP   HA     H   1   4.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     572   .   1   1   93    93    ASP   HB2    H   1   2.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     573   .   1   1   93    93    ASP   HB3    H   1   2.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     574   .   1   1   94    94    ASP   H      H   1   7.89    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     575   .   1   1   94    94    ASP   HA     H   1   4.67    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     576   .   1   1   94    94    ASP   HB2    H   1   3.34    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     577   .   1   1   94    94    ASP   HB3    H   1   2.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     578   .   1   1   95    95    LYS   H      H   1   8.84    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     579   .   1   1   95    95    LYS   HA     H   1   3.94    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     580   .   1   1   95    95    LYS   HB2    H   1   1.99    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     581   .   1   1   95    95    LYS   HB3    H   1   1.98    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     582   .   1   1   95    95    LYS   HG2    H   1   1.76    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     583   .   1   1   95    95    LYS   HG3    H   1   1.75    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     584   .   1   1   95    95    LYS   HD2    H   1   1.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     585   .   1   1   95    95    LYS   HD3    H   1   1.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     586   .   1   1   96    96    GLU   H      H   1   8.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     587   .   1   1   96    96    GLU   HA     H   1   4.25    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     588   .   1   1   96    96    GLU   HB2    H   1   2.18    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     589   .   1   1   96    96    GLU   HB3    H   1   2.12    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     590   .   1   1   96    96    GLU   HG2    H   1   2.37    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     591   .   1   1   96    96    GLU   HG3    H   1   2.31    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     592   .   1   1   97    97    LEU   H      H   1   8.55    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     593   .   1   1   97    97    LEU   HA     H   1   4.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     594   .   1   1   97    97    LEU   HB2    H   1   1.97    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     595   .   1   1   97    97    LEU   HB3    H   1   1.58    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     596   .   1   1   97    97    LEU   HG     H   1   1.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     597   .   1   1   97    97    LEU   HD11   H   1   0.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     598   .   1   1   97    97    LEU   HD12   H   1   0.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     599   .   1   1   97    97    LEU   HD13   H   1   0.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     600   .   1   1   97    97    LEU   HD21   H   1   0.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     601   .   1   1   97    97    LEU   HD22   H   1   0.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     602   .   1   1   97    97    LEU   HD23   H   1   0.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     603   .   1   1   98    98    LYS   H      H   1   9.04    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     604   .   1   1   98    98    LYS   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     605   .   1   1   98    98    LYS   HB2    H   1   2.04    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     606   .   1   1   98    98    LYS   HB3    H   1   1.68    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     607   .   1   1   98    98    LYS   HG2    H   1   1.59    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     608   .   1   1   98    98    LYS   HG3    H   1   1.55    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     609   .   1   1   98    98    LYS   HD2    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     610   .   1   1   98    98    LYS   HD3    H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     611   .   1   1   98    98    LYS   HE2    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     612   .   1   1   98    98    LYS   HE3    H   1   3.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     613   .   1   1   99    99    LYS   H      H   1   7.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     614   .   1   1   99    99    LYS   HA     H   1   4.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     615   .   1   1   99    99    LYS   HB2    H   1   2.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     616   .   1   1   99    99    LYS   HB3    H   1   2.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     617   .   1   1   99    99    LYS   HG2    H   1   1.73    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     618   .   1   1   99    99    LYS   HG3    H   1   1.73    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     619   .   1   1   99    99    LYS   HD2    H   1   1.58    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     620   .   1   1   99    99    LYS   HD3    H   1   1.58    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     621   .   1   1   99    99    LYS   HE2    H   1   3.15    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     622   .   1   1   99    99    LYS   HE3    H   1   3.15    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     623   .   1   1   100   100   LYS   H      H   1   8.05    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     624   .   1   1   100   100   LYS   HA     H   1   4.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     625   .   1   1   100   100   LYS   HB2    H   1   1.92    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     626   .   1   1   100   100   LYS   HB3    H   1   1.92    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     627   .   1   1   100   100   LYS   HG2    H   1   1.65    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     628   .   1   1   100   100   LYS   HG3    H   1   1.27    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     629   .   1   1   100   100   LYS   HD2    H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     630   .   1   1   100   100   LYS   HD3    H   1   0.67    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     631   .   1   1   100   100   LYS   HE2    H   1   2.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     632   .   1   1   100   100   LYS   HE3    H   1   2.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     633   .   1   1   101   101   LEU   H      H   1   9.06    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     634   .   1   1   101   101   LEU   HA     H   1   5.30    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     635   .   1   1   101   101   LEU   HB2    H   1   3.94    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     636   .   1   1   101   101   LEU   HB3    H   1   3.11    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     637   .   1   1   101   101   LEU   HG     H   1   1.76    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     638   .   1   1   101   101   LEU   HD11   H   1   1.17    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     639   .   1   1   101   101   LEU   HD12   H   1   1.17    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     640   .   1   1   101   101   LEU   HD13   H   1   1.17    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     641   .   1   1   101   101   LEU   HD21   H   1   -1.46   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     642   .   1   1   101   101   LEU   HD22   H   1   -1.46   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     643   .   1   1   101   101   LEU   HD23   H   1   -1.46   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     644   .   1   1   102   102   THR   H      H   1   9.10    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     645   .   1   1   102   102   THR   HA     H   1   6.10    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     646   .   1   1   102   102   THR   HB     H   1   5.11    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     647   .   1   1   102   102   THR   HG21   H   1   2.19    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     648   .   1   1   102   102   THR   HG22   H   1   2.19    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     649   .   1   1   102   102   THR   HG23   H   1   2.19    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     650   .   1   1   102   102   THR   HG1    H   1   6.02    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     651   .   1   1   103   103   GLY   H      H   1   8.40    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     652   .   1   1   103   103   GLY   HA2    H   1   4.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     653   .   1   1   103   103   GLY   HA3    H   1   4.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     654   .   1   1   104   104   CYS   H      H   1   8.73    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     655   .   1   1   104   104   CYS   HA     H   1   3.83    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     656   .   1   1   104   104   CYS   HB2    H   1   1.74    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     657   .   1   1   104   104   CYS   HB3    H   1   0.12    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     658   .   1   1   105   105   LYS   H      H   1   7.79    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     659   .   1   1   105   105   LYS   HA     H   1   5.69    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     660   .   1   1   105   105   LYS   HB2    H   1   1.87    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     661   .   1   1   105   105   LYS   HB3    H   1   1.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     662   .   1   1   105   105   LYS   HG2    H   1   1.32    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     663   .   1   1   105   105   LYS   HG3    H   1   1.32    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     664   .   1   1   105   105   LYS   HD2    H   1   1.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     665   .   1   1   105   105   LYS   HD3    H   1   1.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     666   .   1   1   105   105   LYS   HE2    H   1   2.83    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     667   .   1   1   105   105   LYS   HE3    H   1   2.83    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     668   .   1   1   106   106   GLY   H      H   1   9.31    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     669   .   1   1   106   106   GLY   HA2    H   1   4.46    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     670   .   1   1   106   106   GLY   HA3    H   1   4.45    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     671   .   1   1   107   107   SER   H      H   1   8.71    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     672   .   1   1   107   107   SER   HA     H   1   5.39    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     673   .   1   1   107   107   SER   HB2    H   1   5.24    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     674   .   1   1   107   107   SER   HG     H   1   6.82    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     675   .   1   1   108   108   ALA   H      H   1   10.05   0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     676   .   1   1   108   108   ALA   HA     H   1   4.07    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     677   .   1   1   108   108   ALA   HB1    H   1   0.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     678   .   1   1   108   108   ALA   HB2    H   1   0.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     679   .   1   1   108   108   ALA   HB3    H   1   0.26    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     680   .   1   1   109   109   CYS   H      H   1   7.57    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     681   .   1   1   109   109   CYS   HA     H   1   4.81    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     682   .   1   1   109   109   CYS   HB2    H   1   5.25    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     683   .   1   1   109   109   CYS   HB3    H   1   3.15    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     684   .   1   1   110   110   HIS   H      H   1   9.94    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     685   .   1   1   110   110   HIS   HA     H   1   9.69    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     686   .   1   1   110   110   HIS   HB2    H   1   20.72   0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     687   .   1   1   110   110   HIS   HB3    H   1   8.79    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     688   .   1   1   111   111   PRO   HA     H   1   5.43    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     689   .   1   1   111   111   PRO   HB2    H   1   2.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     690   .   1   1   111   111   PRO   HB3    H   1   2.84    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     691   .   1   1   111   111   PRO   HG2    H   1   2.63    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     692   .   1   1   111   111   PRO   HG3    H   1   2.51    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     693   .   1   1   111   111   PRO   HD2    H   1   5.23    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     694   .   1   1   111   111   PRO   HD3    H   1   4.73    0.01   .   2   .   .   .   .   .   .   .   .   4435   1    
     695   .   1   1   112   112   SER   H      H   1   8.93    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     696   .   1   1   112   112   SER   HA     H   1   4.75    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     697   .   1   1   112   112   SER   HB2    H   1   4.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   1    
     698   .   1   1   112   112   SER   HB3    H   1   4.21    0.01   .   1   .   .   .   .   .   .   .   .   4435   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                     4435
   _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
   _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_one   .   4435   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    .   2   2   1   1   HEC   HAC    H   1   -2.75   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     2    .   2   2   1   1   HEC   HBC    H   1   -1.89   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     3    .   2   2   1   1   HEC   HM3    H   1   10.18   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     4    .   2   2   1   1   HEC   HHD    H   1   -5.57   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     5    .   2   2   1   1   HEC   HMD    H   1   14.79   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     6    .   2   2   1   1   HEC   HAD1   H   1   -1.07   0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     7    .   2   2   1   1   HEC   HAD2   H   1   -2.51   0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     8    .   2   2   1   1   HEC   HBD1   H   1   0.92    0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     9    .   2   2   1   1   HEC   HBD2   H   1   0.62    0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     10   .   2   2   1   1   HEC   HHA    H   1   12.46   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     11   .   2   2   1   1   HEC   HAA1   H   1   4.24    0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     12   .   2   2   1   1   HEC   HAA2   H   1   7.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     13   .   2   2   1   1   HEC   HBA1   H   1   3.14    0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     14   .   2   2   1   1   HEC   HBA2   H   1   2.92    0.01   .   2   .   .   .   .   .   .   .   .   4435   2    
     15   .   2   2   1   1   HEC   HMA    H   1   29.58   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     16   .   2   2   1   1   HEC   HHB    H   1   -2.48   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     17   .   2   2   1   1   HEC   HMB    H   1   17.96   0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     18   .   2   2   1   1   HEC   HAB    H   1   2.70    0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     19   .   2   2   1   1   HEC   HBB    H   1   0.51    0.01   .   1   .   .   .   .   .   .   .   .   4435   2    
     20   .   2   2   1   1   HEC   HHC    H   1   12.28   0.01   .   1   .   .   .   .   .   .   .   .   4435   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                     4435
   _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
   _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_one   .   4435   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    .   3   2   1   1   HEC   HAC    H   1   2.16    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     2    .   3   2   1   1   HEC   HBC    H   1   2.68    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     3    .   3   2   1   1   HEC   HM3    H   1   23.08   0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     4    .   3   2   1   1   HEC   HHD    H   1   0.29    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     5    .   3   2   1   1   HEC   HMD    H   1   8.03    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     6    .   3   2   1   1   HEC   HAD1   H   1   -0.62   0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     7    .   3   2   1   1   HEC   HAD2   H   1   -2.87   0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     8    .   3   2   1   1   HEC   HBD1   H   1   -0.18   0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     9    .   3   2   1   1   HEC   HBD2   H   1   -0.62   0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     10   .   3   2   1   1   HEC   HHA    H   1   6.18    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     11   .   3   2   1   1   HEC   HAA1   H   1   7.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     12   .   3   2   1   1   HEC   HAA2   H   1   14.49   0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     13   .   3   2   1   1   HEC   HBA1   H   1   1.76    0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     14   .   3   2   1   1   HEC   HBA2   H   1   0.97    0.01   .   2   .   .   .   .   .   .   .   .   4435   3    
     15   .   3   2   1   1   HEC   HMA    H   1   29.04   0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     16   .   3   2   1   1   HEC   HHB    H   1   0.27    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     17   .   3   2   1   1   HEC   HMB    H   1   4.40    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     18   .   3   2   1   1   HEC   HAB    H   1   -0.27   0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     19   .   3   2   1   1   HEC   HBB    H   1   -3.68   0.01   .   1   .   .   .   .   .   .   .   .   4435   3    
     20   .   3   2   1   1   HEC   HHC    H   1   6.38    0.01   .   1   .   .   .   .   .   .   .   .   4435   3    

   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_four
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_four
   _Assigned_chem_shift_list.Entry_ID                     4435
   _Assigned_chem_shift_list.ID                           4
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions
   _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_one   .   4435   4    

   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    .   4   2   1   1   HEC   HAC    H   1   -1.65   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     2    .   4   2   1   1   HEC   HBC    H   1   -0.74   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     3    .   4   2   1   1   HEC   HM3    H   1   9.54    0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     4    .   4   2   1   1   HEC   HHD    H   1   10.44   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     5    .   4   2   1   1   HEC   HMD    H   1   20.95   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     6    .   4   2   1   1   HEC   HAD1   H   1   17.76   0.01   .   2   .   .   .   .   .   .   .   .   4435   4    
     7    .   4   2   1   1   HEC   HAD2   H   1   17.14   0.01   .   2   .   .   .   .   .   .   .   .   4435   4    
     8    .   4   2   1   1   HEC   HBD1   H   1   -0.03   0.01   .   2   .   .   .   .   .   .   .   .   4435   4    
     9    .   4   2   1   1   HEC   HBD2   H   1   -0.58   0.01   .   2   .   .   .   .   .   .   .   .   4435   4    
     10   .   4   2   1   1   HEC   HAA1   H   1   -2.20   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     11   .   4   2   1   1   HEC   HAA2   H   1   6.09    0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     12   .   4   2   1   1   HEC   HBA1   H   1   -3.61   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     13   .   4   2   1   1   HEC   HBA2   H   1   0.56    0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     14   .   4   2   1   1   HEC   HMA    H   1   -3.35   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     15   .   4   2   1   1   HEC   HHB    H   1   1.90    0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     16   .   4   2   1   1   HEC   HMB    H   1   14.09   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     17   .   4   2   1   1   HEC   HAB    H   1   -0.15   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     18   .   4   2   1   1   HEC   HBB    H   1   -2.01   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    
     19   .   4   2   1   1   HEC   HHC    H   1   -2.58   0.01   .   1   .   .   .   .   .   .   .   .   4435   4    

   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_five
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_five
   _Assigned_chem_shift_list.Entry_ID                     4435
   _Assigned_chem_shift_list.ID                           5
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions
   _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_one   .   4435   5    

   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    .   5   2   1   1   HEC   HAC    H   1   1.80    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     2    .   5   2   1   1   HEC   HBC    H   1   0.72    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     3    .   5   2   1   1   HEC   HM3    H   1   9.59    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     4    .   5   2   1   1   HEC   HHD    H   1   -3.79   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     5    .   5   2   1   1   HEC   HMD    H   1   13.80   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     6    .   5   2   1   1   HEC   HAD1   H   1   -3.96   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     7    .   5   2   1   1   HEC   HAD2   H   1   0.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     8    .   5   2   1   1   HEC   HBD1   H   1   0.88    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     9    .   5   2   1   1   HEC   HBD2   H   1   1.65    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     10   .   5   2   1   1   HEC   HHA    H   1   11.66   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     11   .   5   2   1   1   HEC   HAA1   H   1   15.39   0.01   .   2   .   .   .   .   .   .   .   .   4435   5    
     12   .   5   2   1   1   HEC   HAA2   H   1   5.03    0.01   .   2   .   .   .   .   .   .   .   .   4435   5    
     13   .   5   2   1   1   HEC   HBA1   H   1   2.18    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     14   .   5   2   1   1   HEC   HBA2   H   1   2.99    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     15   .   5   2   1   1   HEC   HMA    H   1   29.60   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     16   .   5   2   1   1   HEC   HHB    H   1   0.45    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     17   .   5   2   1   1   HEC   HMB    H   1   19.16   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     18   .   5   2   1   1   HEC   HAB    H   1   1.37    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     19   .   5   2   1   1   HEC   HBB    H   1   0.45    0.01   .   1   .   .   .   .   .   .   .   .   4435   5    
     20   .   5   2   1   1   HEC   HHC    H   1   12.55   0.01   .   1   .   .   .   .   .   .   .   .   4435   5    

   stop_

save_