###################################
     #  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_shift_set_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 shift_set_1
   _Assigned_chem_shift_list.Entry_ID                     5809
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $Ex-cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     .   .   1   $sample1   .   5809   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   20    20    HIS   H      H   1   7.77    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     2     .   1   1   20    20    HIS   HA     H   1   4.41    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     3     .   1   1   20    20    HIS   HB2    H   1   2.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     4     .   1   1   20    20    HIS   HB3    H   1   2.05    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     5     .   1   1   20    20    HIS   HD2    H   1   7.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     6     .   1   1   20    20    HIS   HE1    H   1   8.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     7     .   1   1   21    21    ALA   H      H   1   7.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     8     .   1   1   21    21    ALA   HA     H   1   3.19    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     9     .   1   1   21    21    ALA   HB1    H   1   1.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     10    .   1   1   21    21    ALA   HB2    H   1   1.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     11    .   1   1   21    21    ALA   HB3    H   1   1.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     12    .   1   1   22    22    GLY   H      H   1   8.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     13    .   1   1   22    22    GLY   HA2    H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     14    .   1   1   22    22    GLY   HA3    H   1   3.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     15    .   1   1   23    23    GLU   H      H   1   7.89    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     16    .   1   1   23    23    GLU   HA     H   1   4.22    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     17    .   1   1   24    24    TYR   H      H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     18    .   1   1   25    25    GLY   H      H   1   8.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     19    .   1   1   25    25    GLY   HA2    H   1   4.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     20    .   1   1   25    25    GLY   HA3    H   1   4.42    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     21    .   1   1   26    26    ALA   H      H   1   8.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     22    .   1   1   26    26    ALA   HA     H   1   5       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     23    .   1   1   26    26    ALA   HB1    H   1   2.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     24    .   1   1   26    26    ALA   HB2    H   1   2.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     25    .   1   1   26    26    ALA   HB3    H   1   2.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     26    .   1   1   27    27    GLU   H      H   1   8.82    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     27    .   1   1   28    28    ALA   H      H   1   8.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     28    .   1   1   28    28    ALA   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     29    .   1   1   28    28    ALA   HB1    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     30    .   1   1   28    28    ALA   HB2    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     31    .   1   1   28    28    ALA   HB3    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     32    .   1   1   29    29    LEU   H      H   1   9.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     33    .   1   1   29    29    LEU   HA     H   1   6.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     34    .   1   1   29    29    LEU   HB2    H   1   3.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     35    .   1   1   29    29    LEU   HB3    H   1   2.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     36    .   1   1   29    29    LEU   HG     H   1   5       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     37    .   1   1   29    29    LEU   HD11   H   1   5.28    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     38    .   1   1   29    29    LEU   HD12   H   1   5.28    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     39    .   1   1   29    29    LEU   HD13   H   1   5.28    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     40    .   1   1   29    29    LEU   HD21   H   1   6.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     41    .   1   1   29    29    LEU   HD22   H   1   6.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     42    .   1   1   29    29    LEU   HD23   H   1   6.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     43    .   1   1   30    30    GLU   H      H   1   8.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     44    .   1   1   31    31    ARG   H      H   1   8.66    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     45    .   1   1   31    31    ARG   HA     H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     46    .   1   1   32    32    MET   H      H   1   8.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     47    .   1   1   33    33    PHE   H      H   1   8.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     48    .   1   1   33    33    PHE   HA     H   1   4.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     49    .   1   1   33    33    PHE   HB2    H   1   3.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     50    .   1   1   33    33    PHE   HB3    H   1   3.68    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     51    .   1   1   33    33    PHE   HD1    H   1   8       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     52    .   1   1   33    33    PHE   HE1    H   1   7.51    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     53    .   1   1   33    33    PHE   HZ     H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     54    .   1   1   34    34    LEU   H      H   1   8.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     55    .   1   1   34    34    LEU   HA     H   1   4.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     56    .   1   1   35    35    SER   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     57    .   1   1   35    35    SER   HA     H   1   4.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     58    .   1   1   35    35    SER   HB2    H   1   3.32    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     59    .   1   1   35    35    SER   HB3    H   1   3.35    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     60    .   1   1   36    36    PHE   H      H   1   8.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     61    .   1   1   36    36    PHE   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     62    .   1   1   36    36    PHE   HB2    H   1   2.63    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     63    .   1   1   36    36    PHE   HB3    H   1   2.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     64    .   1   1   36    36    PHE   HD1    H   1   7.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     65    .   1   1   36    36    PHE   HE1    H   1   6.82    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     66    .   1   1   36    36    PHE   HZ     H   1   7.16    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     67    .   1   1   37    37    PRO   HA     H   1   3.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     68    .   1   1   38    38    THR   H      H   1   7.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     69    .   1   1   38    38    THR   HA     H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     70    .   1   1   38    38    THR   HB     H   1   3.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     71    .   1   1   38    38    THR   HG21   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     72    .   1   1   38    38    THR   HG22   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     73    .   1   1   38    38    THR   HG23   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     74    .   1   1   39    39    THR   H      H   1   8.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     75    .   1   1   39    39    THR   HA     H   1   3.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     76    .   1   1   39    39    THR   HB     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     77    .   1   1   39    39    THR   HG21   H   1   1.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     78    .   1   1   39    39    THR   HG22   H   1   1.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     79    .   1   1   39    39    THR   HG23   H   1   1.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     80    .   1   1   40    40    LYS   H      H   1   6.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     81    .   1   1   40    40    LYS   HA     H   1   3.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     82    .   1   1   41    41    THR   H      H   1   7.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     83    .   1   1   41    41    THR   HA     H   1   3.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     84    .   1   1   41    41    THR   HB     H   1   3.78    0.01   .   5   .   .   .   .   .   .   .   .   5809   1    
     85    .   1   1   41    41    THR   HG21   H   1   0.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     86    .   1   1   41    41    THR   HG22   H   1   0.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     87    .   1   1   41    41    THR   HG23   H   1   0.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     88    .   1   1   42    42    TYR   H      H   1   6.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     89    .   1   1   42    42    TYR   HA     H   1   3.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     90    .   1   1   42    42    TYR   HB2    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     91    .   1   1   42    42    TYR   HB3    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     92    .   1   1   42    42    TYR   HD1    H   1   6.17    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     93    .   1   1   42    42    TYR   HE2    H   1   5.96    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     94    .   1   1   42    42    TYR   HH     H   1   6.88    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     95    .   1   1   43    43    PHE   H      H   1   7.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     96    .   1   1   43    43    PHE   HA     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     97    .   1   1   43    43    PHE   HB2    H   1   3.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     98    .   1   1   43    43    PHE   HB3    H   1   2.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     99    .   1   1   43    43    PHE   HD1    H   1   6.84    0.2    .   1   .   .   .   .   .   .   .   .   5809   1    
     100   .   1   1   43    43    PHE   HE2    H   1   8.92    0.2    .   1   .   .   .   .   .   .   .   .   5809   1    
     101   .   1   1   43    43    PHE   HZ     H   1   13.96   0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     102   .   1   1   44    44    PRO   HA     H   1   4.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     103   .   1   1   45    45    HIS   H      H   1   8.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     104   .   1   1   45    45    HIS   HA     H   1   4.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     105   .   1   1   45    45    HIS   HB2    H   1   3.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     106   .   1   1   45    45    HIS   HB3    H   1   3.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     107   .   1   1   45    45    HIS   HD2    H   1   7.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     108   .   1   1   46    46    PHE   H      H   1   7.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     109   .   1   1   46    46    PHE   HA     H   1   4.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     110   .   1   1   46    46    PHE   HB2    H   1   3.78    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     111   .   1   1   46    46    PHE   HB3    H   1   2.53    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     112   .   1   1   46    46    PHE   HD1    H   1   7       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     113   .   1   1   46    46    PHE   HE2    H   1   7.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     114   .   1   1   46    46    PHE   HZ     H   1   7.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     115   .   1   1   47    47    ASP   H      H   1   8.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     116   .   1   1   47    47    ASP   HA     H   1   4.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     117   .   1   1   47    47    ASP   HB2    H   1   3.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     118   .   1   1   48    48    LEU   H      H   1   8.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     119   .   1   1   48    48    LEU   HA     H   1   4.7     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     120   .   1   1   49    49    SER   H      H   1   8.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     121   .   1   1   49    49    SER   HA     H   1   5.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     122   .   1   1   49    49    SER   HB2    H   1   4.02    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     123   .   1   1   49    49    SER   HB3    H   1   4.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     124   .   1   1   50    50    HIS   H      H   1   8.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     125   .   1   1   50    50    HIS   HA     H   1   5.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     126   .   1   1   50    50    HIS   HB2    H   1   3.51    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     127   .   1   1   50    50    HIS   HB3    H   1   3.11    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     128   .   1   1   50    50    HIS   HD2    H   1   7.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     129   .   1   1   51    51    GLY   H      H   1   8.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     130   .   1   1   51    51    GLY   HA2    H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     131   .   1   1   51    51    GLY   HA3    H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     132   .   1   1   52    52    SER   H      H   1   7.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     133   .   1   1   52    52    SER   HB2    H   1   4.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     134   .   1   1   52    52    SER   HB3    H   1   4.1     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     135   .   1   1   53    53    ALA   H      H   1   9.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     136   .   1   1   53    53    ALA   HA     H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     137   .   1   1   53    53    ALA   HB1    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     138   .   1   1   53    53    ALA   HB2    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     139   .   1   1   53    53    ALA   HB3    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     140   .   1   1   54    54    GLN   H      H   1   8.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     141   .   1   1   54    54    GLN   HA     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     142   .   1   1   55    55    VAL   H      H   1   8.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     143   .   1   1   55    55    VAL   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     144   .   1   1   55    55    VAL   HB     H   1   2.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     145   .   1   1   55    55    VAL   HG11   H   1   2.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     146   .   1   1   55    55    VAL   HG12   H   1   2.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     147   .   1   1   55    55    VAL   HG13   H   1   2.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     148   .   1   1   55    55    VAL   HG21   H   1   1.93    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     149   .   1   1   55    55    VAL   HG22   H   1   1.93    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     150   .   1   1   55    55    VAL   HG23   H   1   1.93    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     151   .   1   1   56    56    LYS   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     152   .   1   1   57    57    GLY   H      H   1   8.67    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     153   .   1   1   58    58    HIS   H      H   1   8.69    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     154   .   1   1   58    58    HIS   HA     H   1   3.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     155   .   1   1   58    58    HIS   HB2    H   1   4.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     156   .   1   1   58    58    HIS   HB3    H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     157   .   1   1   58    58    HIS   HD2    H   1   12.79   0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     158   .   1   1   58    58    HIS   HE1    H   1   0.75    0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     159   .   1   1   59    59    GLY   H      H   1   9.84    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     160   .   1   1   59    59    GLY   HA2    H   1   4.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     161   .   1   1   59    59    GLY   HA3    H   1   5       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     162   .   1   1   60    60    LYS   H      H   1   7.37    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     163   .   1   1   60    60    LYS   HA     H   1   3.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     164   .   1   1   60    60    LYS   HB2    H   1   1.35    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     165   .   1   1   61    61    LYS   H      H   1   6.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     166   .   1   1   61    61    LYS   HA     H   1   3.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     167   .   1   1   61    61    LYS   HB3    H   1   -0.62   0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     168   .   1   1   61    61    LYS   HG2    H   1   0.34    0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     169   .   1   1   61    61    LYS   HG3    H   1   0.02    0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     170   .   1   1   61    61    LYS   HD2    H   1   0.45    0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     171   .   1   1   61    61    LYS   HE2    H   1   1.6     0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     172   .   1   1   61    61    LYS   HE3    H   1   0.8     0.01   .   4   .   .   .   .   .   .   .   .   5809   1    
     173   .   1   1   62    62    VAL   H      H   1   6.97    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     174   .   1   1   62    62    VAL   HA     H   1   -0.4    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     175   .   1   1   62    62    VAL   HB     H   1   2.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     176   .   1   1   62    62    VAL   HG11   H   1   0.2     0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     177   .   1   1   62    62    VAL   HG12   H   1   0.2     0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     178   .   1   1   62    62    VAL   HG13   H   1   0.2     0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     179   .   1   1   62    62    VAL   HG21   H   1   1.18    0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     180   .   1   1   62    62    VAL   HG22   H   1   1.18    0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     181   .   1   1   62    62    VAL   HG23   H   1   1.18    0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     182   .   1   1   63    63    ALA   H      H   1   7.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     183   .   1   1   63    63    ALA   HA     H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     184   .   1   1   63    63    ALA   HB1    H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     185   .   1   1   63    63    ALA   HB2    H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     186   .   1   1   63    63    ALA   HB3    H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     187   .   1   1   64    64    ASP   H      H   1   8.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     188   .   1   1   64    64    ASP   HA     H   1   4.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     189   .   1   1   64    64    ASP   HB2    H   1   2.1     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     190   .   1   1   65    65    ALA   H      H   1   6.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     191   .   1   1   65    65    ALA   HA     H   1   3.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     192   .   1   1   65    65    ALA   HB1    H   1   0.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     193   .   1   1   65    65    ALA   HB2    H   1   0.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     194   .   1   1   65    65    ALA   HB3    H   1   0.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     195   .   1   1   66    66    LEU   H      H   1   7.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     196   .   1   1   66    66    LEU   HA     H   1   3.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     197   .   1   1   67    67    THR   H      H   1   8.61    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     198   .   1   1   67    67    THR   HA     H   1   3.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     199   .   1   1   67    67    THR   HB     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     200   .   1   1   67    67    THR   HG21   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     201   .   1   1   67    67    THR   HG22   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     202   .   1   1   67    67    THR   HG23   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     203   .   1   1   68    68    ASN   H      H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     204   .   1   1   68    68    ASN   HA     H   1   4.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     205   .   1   1   68    68    ASN   HB2    H   1   2.89    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     206   .   1   1   68    68    ASN   HB3    H   1   2.7     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     207   .   1   1   69    69    ALA   H      H   1   8.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     208   .   1   1   69    69    ALA   HA     H   1   3.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     209   .   1   1   69    69    ALA   HB1    H   1   1.42    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     210   .   1   1   69    69    ALA   HB2    H   1   1.42    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     211   .   1   1   69    69    ALA   HB3    H   1   1.42    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     212   .   1   1   70    70    VAL   H      H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     213   .   1   1   70    70    VAL   HA     H   1   3.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     214   .   1   1   70    70    VAL   HB     H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     215   .   1   1   70    70    VAL   HG11   H   1   0.6     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     216   .   1   1   70    70    VAL   HG12   H   1   0.6     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     217   .   1   1   70    70    VAL   HG13   H   1   0.6     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     218   .   1   1   70    70    VAL   HG21   H   1   -0.13   0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     219   .   1   1   70    70    VAL   HG22   H   1   -0.13   0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     220   .   1   1   70    70    VAL   HG23   H   1   -0.13   0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     221   .   1   1   71    71    ALA   H      H   1   7.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     222   .   1   1   71    71    ALA   HA     H   1   3.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     223   .   1   1   71    71    ALA   HB1    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     224   .   1   1   71    71    ALA   HB2    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     225   .   1   1   71    71    ALA   HB3    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     226   .   1   1   72    72    HIS   H      H   1   7.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     227   .   1   1   72    72    HIS   HB2    H   1   2.65    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     228   .   1   1   72    72    HIS   HB3    H   1   2.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     229   .   1   1   72    72    HIS   HD2    H   1   7.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     230   .   1   1   73    73    VAL   H      H   1   6.66    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     231   .   1   1   73    73    VAL   HA     H   1   4.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     232   .   1   1   73    73    VAL   HB     H   1   2.43    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     233   .   1   1   73    73    VAL   HG11   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     234   .   1   1   73    73    VAL   HG12   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     235   .   1   1   73    73    VAL   HG13   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     236   .   1   1   73    73    VAL   HG21   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     237   .   1   1   73    73    VAL   HG22   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     238   .   1   1   73    73    VAL   HG23   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     239   .   1   1   74    74    ASP   H      H   1   8.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     240   .   1   1   74    74    ASP   HB2    H   1   2.56    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     241   .   1   1   75    75    ASP   H      H   1   8.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     242   .   1   1   75    75    ASP   HB2    H   1   2.7     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     243   .   1   1   76    76    MET   H      H   1   8.68    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     244   .   1   1   76    76    MET   HA     H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     245   .   1   1   77    77    PRO   HA     H   1   4.11    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     246   .   1   1   78    78    ASN   H      H   1   7.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     247   .   1   1   78    78    ASN   HB2    H   1   2.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     248   .   1   1   78    78    ASN   HB3    H   1   2.81    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     249   .   1   1   79    79    ALA   H      H   1   8.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     250   .   1   1   79    79    ALA   HA     H   1   4.11    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     251   .   1   1   79    79    ALA   HB1    H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     252   .   1   1   79    79    ALA   HB2    H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     253   .   1   1   79    79    ALA   HB3    H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     254   .   1   1   80    80    LEU   H      H   1   8.21    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     255   .   1   1   80    80    LEU   HA     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     256   .   1   1   81    81    SER   H      H   1   7.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     257   .   1   1   81    81    SER   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     258   .   1   1   81    81    SER   HB2    H   1   4.3     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     259   .   1   1   81    81    SER   HB3    H   1   4.15    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     260   .   1   1   82    82    ALA   H      H   1   8.97    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     261   .   1   1   82    82    ALA   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     262   .   1   1   82    82    ALA   HB1    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     263   .   1   1   82    82    ALA   HB2    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     264   .   1   1   82    82    ALA   HB3    H   1   1.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     265   .   1   1   83    83    LEU   H      H   1   8.97    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     266   .   1   1   83    83    LEU   HA     H   1   7.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     267   .   1   1   83    83    LEU   HB2    H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     268   .   1   1   83    83    LEU   HB3    H   1   3.63    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     269   .   1   1   83    83    LEU   HG     H   1   2.67    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     270   .   1   1   83    83    LEU   HD11   H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     271   .   1   1   83    83    LEU   HD12   H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     272   .   1   1   83    83    LEU   HD13   H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     273   .   1   1   83    83    LEU   HD21   H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     274   .   1   1   83    83    LEU   HD22   H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     275   .   1   1   83    83    LEU   HD23   H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     276   .   1   1   84    84    SER   H      H   1   10.53   0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     277   .   1   1   84    84    SER   HA     H   1   6.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     278   .   1   1   84    84    SER   HB2    H   1   5.13    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     279   .   1   1   84    84    SER   HB3    H   1   5.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     280   .   1   1   85    85    ASP   H      H   1   9.24    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     281   .   1   1   85    85    ASP   HA     H   1   5.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     282   .   1   1   85    85    ASP   HB2    H   1   3.76    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     283   .   1   1   85    85    ASP   HB3    H   1   3.76    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     284   .   1   1   86    86    LEU   H      H   1   9.96    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     285   .   1   1   86    86    LEU   HA     H   1   5.74    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     286   .   1   1   86    86    LEU   HB2    H   1   6.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     287   .   1   1   86    86    LEU   HB3    H   1   3.81    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     288   .   1   1   86    86    LEU   HG     H   1   5.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     289   .   1   1   86    86    LEU   HD11   H   1   1.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     290   .   1   1   86    86    LEU   HD12   H   1   1.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     291   .   1   1   86    86    LEU   HD13   H   1   1.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     292   .   1   1   86    86    LEU   HD21   H   1   1.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     293   .   1   1   86    86    LEU   HD22   H   1   1.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     294   .   1   1   86    86    LEU   HD23   H   1   1.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     295   .   1   1   87    87    HIS   H      H   1   13.08   0.1    .   1   .   .   .   .   .   .   .   .   5809   1    
     296   .   1   1   87    87    HIS   HA     H   1   7.83    0.4    .   1   .   .   .   .   .   .   .   .   5809   1    
     297   .   1   1   87    87    HIS   HB2    H   1   9.9     0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     298   .   1   1   87    87    HIS   HB3    H   1   6.76    0.6    .   1   .   .   .   .   .   .   .   .   5809   1    
     299   .   1   1   87    87    HIS   HD2    H   1   17.1    0.4    .   1   .   .   .   .   .   .   .   .   5809   1    
     300   .   1   1   87    87    HIS   HE1    H   1   -2.2    3      .   1   .   .   .   .   .   .   .   .   5809   1    
     301   .   1   1   87    87    HIS   HE2    H   1   21.1    0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     302   .   1   1   88    88    ALA   H      H   1   10.96   0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     303   .   1   1   88    88    ALA   HA     H   1   5.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     304   .   1   1   88    88    ALA   HB1    H   1   1.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     305   .   1   1   88    88    ALA   HB2    H   1   1.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     306   .   1   1   88    88    ALA   HB3    H   1   1.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     307   .   1   1   89    89    HIS   H      H   1   8.74    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     308   .   1   1   89    89    HIS   HA     H   1   5.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     309   .   1   1   89    89    HIS   HB2    H   1   4.05    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     310   .   1   1   89    89    HIS   HB3    H   1   4.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     311   .   1   1   89    89    HIS   HD2    H   1   7.69    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     312   .   1   1   90    90    LYS   H      H   1   8.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     313   .   1   1   90    90    LYS   HA     H   1   5.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     314   .   1   1   91    91    LEU   H      H   1   9.09    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     315   .   1   1   91    91    LEU   HA     H   1   4.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     316   .   1   1   91    91    LEU   HB2    H   1   0.85    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     317   .   1   1   91    91    LEU   HB3    H   1   1.76    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     318   .   1   1   91    91    LEU   HG     H   1   2.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     319   .   1   1   91    91    LEU   HD11   H   1   0.34    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     320   .   1   1   91    91    LEU   HD12   H   1   0.34    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     321   .   1   1   91    91    LEU   HD13   H   1   0.34    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     322   .   1   1   91    91    LEU   HD21   H   1   0.73    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     323   .   1   1   91    91    LEU   HD22   H   1   0.73    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     324   .   1   1   91    91    LEU   HD23   H   1   0.73    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     325   .   1   1   92    92    ARG   H      H   1   7       0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     326   .   1   1   92    92    ARG   HA     H   1   4.03    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     327   .   1   1   93    93    VAL   H      H   1   7.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     328   .   1   1   93    93    VAL   HA     H   1   2.17    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     329   .   1   1   93    93    VAL   HB     H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     330   .   1   1   93    93    VAL   HG11   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     331   .   1   1   93    93    VAL   HG12   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     332   .   1   1   93    93    VAL   HG13   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     333   .   1   1   93    93    VAL   HG21   H   1   -3      0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     334   .   1   1   93    93    VAL   HG22   H   1   -3      0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     335   .   1   1   93    93    VAL   HG23   H   1   -3      0.3    .   1   .   .   .   .   .   .   .   .   5809   1    
     336   .   1   1   94    94    ASP   H      H   1   6.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     337   .   1   1   94    94    ASP   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     338   .   1   1   94    94    ASP   HB2    H   1   1.98    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     339   .   1   1   94    94    ASP   HB3    H   1   3.6     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     340   .   1   1   95    95    PRO   HA     H   1   3.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     341   .   1   1   96    96    VAL   H      H   1   8.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     342   .   1   1   96    96    VAL   HA     H   1   3.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     343   .   1   1   96    96    VAL   HB     H   1   1.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     344   .   1   1   96    96    VAL   HG11   H   1   0.53    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     345   .   1   1   96    96    VAL   HG12   H   1   0.53    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     346   .   1   1   96    96    VAL   HG13   H   1   0.53    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     347   .   1   1   96    96    VAL   HG21   H   1   0.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     348   .   1   1   96    96    VAL   HG22   H   1   0.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     349   .   1   1   96    96    VAL   HG23   H   1   0.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     350   .   1   1   97    97    ASN   H      H   1   7.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     351   .   1   1   97    97    ASN   HA     H   1   3.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     352   .   1   1   97    97    ASN   HB2    H   1   0.5     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     353   .   1   1   97    97    ASN   HB3    H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     354   .   1   1   98    98    PHE   H      H   1   6.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     355   .   1   1   98    98    PHE   HA     H   1   1.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     356   .   1   1   98    98    PHE   HB2    H   1   2.2     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     357   .   1   1   98    98    PHE   HB3    H   1   2.1     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     358   .   1   1   98    98    PHE   HD1    H   1   5.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     359   .   1   1   98    98    PHE   HE1    H   1   4.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     360   .   1   1   98    98    PHE   HZ     H   1   6.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     361   .   1   1   99    99    LYS   H      H   1   7.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     362   .   1   1   99    99    LYS   HA     H   1   3.59    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     363   .   1   1   100   100   LEU   H      H   1   7.56    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     364   .   1   1   100   100   LEU   HA     H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     365   .   1   1   101   101   LEU   H      H   1   7.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     366   .   1   1   101   101   LEU   HA     H   1   4.44    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     367   .   1   1   101   101   LEU   HB2    H   1   1.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     368   .   1   1   101   101   LEU   HB3    H   1   2.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     369   .   1   1   101   101   LEU   HG     H   1   1.71    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     370   .   1   1   101   101   LEU   HD11   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     371   .   1   1   101   101   LEU   HD12   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     372   .   1   1   101   101   LEU   HD13   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     373   .   1   1   101   101   LEU   HD21   H   1   2       0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     374   .   1   1   101   101   LEU   HD22   H   1   2       0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     375   .   1   1   101   101   LEU   HD23   H   1   2       0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     376   .   1   1   102   102   SER   H      H   1   7.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     377   .   1   1   102   102   SER   HA     H   1   4.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     378   .   1   1   102   102   SER   HB2    H   1   3.8     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     379   .   1   1   102   102   SER   HB3    H   1   3.25    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     380   .   1   1   103   103   HIS   H      H   1   7.86    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     381   .   1   1   103   103   HIS   HA     H   1   4.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     382   .   1   1   103   103   HIS   HB2    H   1   2.82    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     383   .   1   1   103   103   HIS   HB3    H   1   2.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     384   .   1   1   103   103   HIS   HD2    H   1   7.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     385   .   1   1   128   128   PHE   H      H   1   8.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     386   .   1   1   128   128   PHE   HA     H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     387   .   1   1   128   128   PHE   HB2    H   1   3.25    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     388   .   1   1   128   128   PHE   HD1    H   1   6.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     389   .   1   1   128   128   PHE   HE2    H   1   6.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     390   .   1   1   129   129   LEU   H      H   1   8.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     391   .   1   1   129   129   LEU   HA     H   1   3.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     392   .   1   1   130   130   ALA   H      H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     393   .   1   1   130   130   ALA   HA     H   1   3.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     394   .   1   1   130   130   ALA   HB1    H   1   1.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     395   .   1   1   130   130   ALA   HB2    H   1   1.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     396   .   1   1   130   130   ALA   HB3    H   1   1.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     397   .   1   1   131   131   SER   H      H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     398   .   1   1   131   131   SER   HA     H   1   4.14    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     399   .   1   1   131   131   SER   HB2    H   1   3.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     400   .   1   1   131   131   SER   HB3    H   1   3.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     401   .   1   1   132   132   VAL   H      H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     402   .   1   1   132   132   VAL   HA     H   1   3.18    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     403   .   1   1   132   132   VAL   HB     H   1   1.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     404   .   1   1   132   132   VAL   HG11   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     405   .   1   1   132   132   VAL   HG12   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     406   .   1   1   132   132   VAL   HG13   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     407   .   1   1   132   132   VAL   HG21   H   1   0.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     408   .   1   1   132   132   VAL   HG22   H   1   0.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     409   .   1   1   132   132   VAL   HG23   H   1   0.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     410   .   1   1   133   133   SER   H      H   1   7.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     411   .   1   1   133   133   SER   HA     H   1   3.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     412   .   1   1   133   133   SER   HB2    H   1   3.6     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     413   .   1   1   133   133   SER   HB3    H   1   3.13    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     414   .   1   1   134   134   THR   H      H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     415   .   1   1   134   134   THR   HA     H   1   3.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     416   .   1   1   134   134   THR   HB     H   1   4.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     417   .   1   1   134   134   THR   HG21   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     418   .   1   1   134   134   THR   HG22   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     419   .   1   1   134   134   THR   HG23   H   1   1.36    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     420   .   1   1   135   135   VAL   H      H   1   7.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     421   .   1   1   135   135   VAL   HA     H   1   4.14    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     422   .   1   1   135   135   VAL   HB     H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     423   .   1   1   135   135   VAL   HG11   H   1   1.51    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     424   .   1   1   135   135   VAL   HG12   H   1   1.51    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     425   .   1   1   135   135   VAL   HG13   H   1   1.51    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     426   .   1   1   135   135   VAL   HG21   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     427   .   1   1   135   135   VAL   HG22   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     428   .   1   1   135   135   VAL   HG23   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     429   .   1   1   136   136   LEU   H      H   1   8.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     430   .   1   1   136   136   LEU   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     431   .   1   1   136   136   LEU   HB2    H   1   3.2     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     432   .   1   1   136   136   LEU   HB3    H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     433   .   1   1   136   136   LEU   HG     H   1   1.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     434   .   1   1   136   136   LEU   HD11   H   1   0.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     435   .   1   1   136   136   LEU   HD12   H   1   0.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     436   .   1   1   136   136   LEU   HD13   H   1   0.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     437   .   1   1   136   136   LEU   HD21   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     438   .   1   1   136   136   LEU   HD22   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     439   .   1   1   136   136   LEU   HD23   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     440   .   1   1   137   137   THR   H      H   1   8.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     441   .   1   1   137   137   THR   HG21   H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     442   .   1   1   137   137   THR   HG22   H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     443   .   1   1   137   137   THR   HG23   H   1   1.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     444   .   1   1   138   138   SER   H      H   1   7.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     445   .   1   1   138   138   SER   HA     H   1   4.42    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     446   .   1   1   138   138   SER   HB2    H   1   4.05    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     447   .   1   1   138   138   SER   HB3    H   1   4       0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     448   .   1   1   139   139   LYS   H      H   1   8.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     449   .   1   1   140   140   TYR   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     450   .   1   1   140   140   TYR   HA     H   1   4.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     451   .   1   1   140   140   TYR   HB2    H   1   3.3     0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     452   .   1   1   140   140   TYR   HB3    H   1   2.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   1    
     453   .   1   1   140   140   TYR   HD1    H   1   7.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    
     454   .   1   1   140   140   TYR   HE2    H   1   7.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   167   5809   1    
     1   168   5809   1    
     1   169   5809   1    
     1   170   5809   1    
     1   171   5809   1    
     1   172   5809   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_shift_set_2
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 shift_set_2
   _Assigned_chem_shift_list.Entry_ID                     5809
   _Assigned_chem_shift_list.ID                           2
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $Ex-cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     .   .   1   $sample1   .   5809   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    .   4   3   1   1   HEM_ox   1HMB   H   1   16.35   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     2    .   4   3   1   1   HEM_ox   2HMB   H   1   16.35   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     3    .   4   3   1   1   HEM_ox   3HMB   H   1   16.35   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     4    .   4   3   1   1   HEM_ox   1HMC   H   1   8.12    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     5    .   4   3   1   1   HEM_ox   2HMC   H   1   8.12    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     6    .   4   3   1   1   HEM_ox   3HMC   H   1   8.12    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     7    .   4   3   1   1   HEM_ox   1HMD   H   1   22.01   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     8    .   4   3   1   1   HEM_ox   2HMD   H   1   22.01   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     9    .   4   3   1   1   HEM_ox   3HMD   H   1   22.01   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     10   .   4   3   1   1   HEM_ox   1HMA   H   1   8.99    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     11   .   4   3   1   1   HEM_ox   2HMA   H   1   8.99    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     12   .   4   3   1   1   HEM_ox   3HMA   H   1   8.99    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     13   .   4   3   1   1   HEM_ox   HAB    H   1   14.26   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     14   .   4   3   1   1   HEM_ox   1HBB   H   1   -3.04   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     15   .   4   3   1   1   HEM_ox   2HBB   H   1   -2.87   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     16   .   4   3   1   1   HEM_ox   HAC    H   1   7.29    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     17   .   4   3   1   1   HEM_ox   1HBC   H   1   -0.29   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     18   .   4   3   1   1   HEM_ox   2HBC   H   1   0.71    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     19   .   4   3   1   1   HEM_ox   1HAD   H   1   14.73   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     20   .   4   3   1   1   HEM_ox   2HAD   H   1   9.55    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     21   .   4   3   1   1   HEM_ox   1HBD   H   1   0.08    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     22   .   4   3   1   1   HEM_ox   2HBD   H   1   -1.67   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     23   .   4   3   1   1   HEM_ox   1HAA   H   1   1.53    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     24   .   4   3   1   1   HEM_ox   2HAA   H   1   3.02    0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     25   .   4   3   1   1   HEM_ox   1HBA   H   1   -0.76   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     26   .   4   3   1   1   HEM_ox   2HBA   H   1   -0.87   0.2   .   1   .   .   .   .   .   .   .   .   5809   2    
     27   .   4   3   1   1   HEM_ox   HHC    H   1   1.56    0.4   .   1   .   .   .   .   .   .   .   .   5809   2    
     28   .   4   3   1   1   HEM_ox   HHD    H   1   3.46    0.4   .   1   .   .   .   .   .   .   .   .   5809   2    
     29   .   4   3   1   1   HEM_ox   HHA    H   1   3.5     0.4   .   1   .   .   .   .   .   .   .   .   5809   2    
     30   .   4   3   1   1   HEM_ox   HHB    H   1   1.85    0.4   .   1   .   .   .   .   .   .   .   .   5809   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_shift_set_3
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 shift_set_3
   _Assigned_chem_shift_list.Entry_ID                     5809
   _Assigned_chem_shift_list.ID                           3
   _Assigned_chem_shift_list.Sample_condition_list_ID     2
   _Assigned_chem_shift_list.Sample_condition_list_label  $Ex-cond_2
   _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   $sample1   .   5809   3    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1     .   1   1   20    20    HIS   H      H   1   7.76    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     2     .   1   1   20    20    HIS   HA     H   1   4.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     3     .   1   1   20    20    HIS   HB2    H   1   2.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     4     .   1   1   20    20    HIS   HB3    H   1   2.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     5     .   1   1   20    20    HIS   HD2    H   1   7.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     6     .   1   1   21    21    ALA   H      H   1   6.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     7     .   1   1   21    21    ALA   HA     H   1   3.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     8     .   1   1   22    22    GLY   H      H   1   8.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     9     .   1   1   22    22    GLY   HA2    H   1   3.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     10    .   1   1   22    22    GLY   HA3    H   1   3.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     11    .   1   1   23    23    GLU   H      H   1   8       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     12    .   1   1   23    23    GLU   HA     H   1   4.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     13    .   1   1   24    24    TYR   H      H   1   7.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     14    .   1   1   25    25    GLY   H      H   1   9.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     15    .   1   1   25    25    GLY   HA2    H   1   4.11    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     16    .   1   1   25    25    GLY   HA3    H   1   4.16    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     17    .   1   1   26    26    ALA   H      H   1   8.28    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     18    .   1   1   26    26    ALA   HA     H   1   4.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     19    .   1   1   26    26    ALA   HB1    H   1   2.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     20    .   1   1   26    26    ALA   HB2    H   1   2.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     21    .   1   1   26    26    ALA   HB3    H   1   2.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     22    .   1   1   27    27    GLU   H      H   1   8.81    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     23    .   1   1   27    27    GLU   HA     H   1   4.16    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     24    .   1   1   28    28    ALA   H      H   1   9.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     25    .   1   1   28    28    ALA   HA     H   1   5.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     26    .   1   1   28    28    ALA   HB1    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     27    .   1   1   28    28    ALA   HB2    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     28    .   1   1   28    28    ALA   HB3    H   1   2.03    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     29    .   1   1   29    29    LEU   H      H   1   9.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     30    .   1   1   29    29    LEU   HA     H   1   6.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     31    .   1   1   29    29    LEU   HB2    H   1   3.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     32    .   1   1   29    29    LEU   HB3    H   1   2.69    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     33    .   1   1   29    29    LEU   HG     H   1   4.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     34    .   1   1   29    29    LEU   HD11   H   1   5.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     35    .   1   1   29    29    LEU   HD12   H   1   5.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     36    .   1   1   29    29    LEU   HD13   H   1   5.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     37    .   1   1   29    29    LEU   HD21   H   1   6.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     38    .   1   1   29    29    LEU   HD22   H   1   6.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     39    .   1   1   29    29    LEU   HD23   H   1   6.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     40    .   1   1   30    30    GLU   H      H   1   8.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     41    .   1   1   31    31    ARG   H      H   1   8.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     42    .   1   1   31    31    ARG   HA     H   1   4.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     43    .   1   1   32    32    MET   H      H   1   8.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     44    .   1   1   33    33    PHE   H      H   1   8.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     45    .   1   1   33    33    PHE   HA     H   1   4.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     46    .   1   1   33    33    PHE   HB2    H   1   3.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     47    .   1   1   33    33    PHE   HB3    H   1   3.59    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     48    .   1   1   33    33    PHE   HD1    H   1   7.99    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     49    .   1   1   33    33    PHE   HE1    H   1   7.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     50    .   1   1   33    33    PHE   HZ     H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     51    .   1   1   34    34    LEU   H      H   1   8.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     52    .   1   1   34    34    LEU   HA     H   1   4.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     53    .   1   1   35    35    SER   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     54    .   1   1   35    35    SER   HA     H   1   4.14    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     55    .   1   1   35    35    SER   HB2    H   1   3.32    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     56    .   1   1   35    35    SER   HB3    H   1   3.38    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     57    .   1   1   36    36    PHE   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     58    .   1   1   36    36    PHE   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     59    .   1   1   36    36    PHE   HB2    H   1   2.5     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     60    .   1   1   36    36    PHE   HB3    H   1   2.88    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     61    .   1   1   36    36    PHE   HD1    H   1   6.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     62    .   1   1   36    36    PHE   HE1    H   1   6.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     63    .   1   1   36    36    PHE   HZ     H   1   6.63    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     64    .   1   1   37    37    PRO   HA     H   1   3.89    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     65    .   1   1   38    38    THR   H      H   1   7.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     66    .   1   1   38    38    THR   HA     H   1   3.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     67    .   1   1   38    38    THR   HB     H   1   3.92    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     68    .   1   1   38    38    THR   HG21   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     69    .   1   1   38    38    THR   HG22   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     70    .   1   1   38    38    THR   HG23   H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     71    .   1   1   39    39    THR   H      H   1   8.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     72    .   1   1   39    39    THR   HA     H   1   3.78    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     73    .   1   1   39    39    THR   HB     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     74    .   1   1   39    39    THR   HG21   H   1   0.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     75    .   1   1   39    39    THR   HG22   H   1   0.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     76    .   1   1   39    39    THR   HG23   H   1   0.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     77    .   1   1   40    40    LYS   H      H   1   6.28    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     78    .   1   1   40    40    LYS   HA     H   1   3.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     79    .   1   1   41    41    THR   H      H   1   7.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     80    .   1   1   41    41    THR   HA     H   1   3.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     81    .   1   1   41    41    THR   HG21   H   1   0.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     82    .   1   1   41    41    THR   HG22   H   1   0.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     83    .   1   1   41    41    THR   HG23   H   1   0.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     84    .   1   1   42    42    TYR   H      H   1   6.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     85    .   1   1   42    42    TYR   HA     H   1   3.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     86    .   1   1   42    42    TYR   HB2    H   1   1.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     87    .   1   1   42    42    TYR   HB3    H   1   2       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     88    .   1   1   42    42    TYR   HD1    H   1   6.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     89    .   1   1   42    42    TYR   HE2    H   1   5.94    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     90    .   1   1   42    42    TYR   HH     H   1   6.85    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     91    .   1   1   43    43    PHE   H      H   1   7.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     92    .   1   1   43    43    PHE   HA     H   1   4.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     93    .   1   1   43    43    PHE   HB2    H   1   3.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     94    .   1   1   43    43    PHE   HB3    H   1   2.77    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     95    .   1   1   43    43    PHE   HD1    H   1   6.68    0.2    .   1   .   .   .   .   .   .   .   .   5809   3    
     96    .   1   1   43    43    PHE   HE2    H   1   8.83    0.2    .   1   .   .   .   .   .   .   .   .   5809   3    
     97    .   1   1   43    43    PHE   HZ     H   1   14.02   0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     98    .   1   1   44    44    PRO   HA     H   1   4.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     99    .   1   1   45    45    HIS   H      H   1   8.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     100   .   1   1   45    45    HIS   HA     H   1   4.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     101   .   1   1   45    45    HIS   HB2    H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     102   .   1   1   45    45    HIS   HB3    H   1   3.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     103   .   1   1   45    45    HIS   HD2    H   1   7       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     104   .   1   1   46    46    PHE   H      H   1   7.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     105   .   1   1   46    46    PHE   HA     H   1   4.32    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     106   .   1   1   46    46    PHE   HB2    H   1   3.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     107   .   1   1   46    46    PHE   HB3    H   1   2.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     108   .   1   1   46    46    PHE   HD1    H   1   7.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     109   .   1   1   46    46    PHE   HE2    H   1   7.21    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     110   .   1   1   46    46    PHE   HZ     H   1   6.85    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     111   .   1   1   47    47    ASP   H      H   1   8.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     112   .   1   1   47    47    ASP   HA     H   1   4.57    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     113   .   1   1   47    47    ASP   HB2    H   1   3.18    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     114   .   1   1   48    48    LEU   H      H   1   8.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     115   .   1   1   48    48    LEU   HA     H   1   4.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     116   .   1   1   49    49    SER   H      H   1   8.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     117   .   1   1   49    49    SER   HA     H   1   5.21    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     118   .   1   1   49    49    SER   HB2    H   1   4       0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     119   .   1   1   49    49    SER   HB3    H   1   3.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     120   .   1   1   50    50    HIS   H      H   1   9       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     121   .   1   1   50    50    HIS   HA     H   1   5       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     122   .   1   1   50    50    HIS   HB2    H   1   3.61    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     123   .   1   1   50    50    HIS   HB3    H   1   3.18    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     124   .   1   1   50    50    HIS   HD2    H   1   7.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     125   .   1   1   51    51    GLY   H      H   1   8.65    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     126   .   1   1   51    51    GLY   HA2    H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     127   .   1   1   51    51    GLY   HA3    H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     128   .   1   1   52    52    SER   H      H   1   7.82    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     129   .   1   1   52    52    SER   HB2    H   1   4.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     130   .   1   1   52    52    SER   HB3    H   1   4.1     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     131   .   1   1   53    53    ALA   H      H   1   9.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     132   .   1   1   53    53    ALA   HA     H   1   4.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     133   .   1   1   53    53    ALA   HB1    H   1   1.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     134   .   1   1   53    53    ALA   HB2    H   1   1.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     135   .   1   1   53    53    ALA   HB3    H   1   1.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     136   .   1   1   54    54    GLN   H      H   1   8.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     137   .   1   1   54    54    GLN   HA     H   1   4.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     138   .   1   1   55    55    VAL   H      H   1   8.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     139   .   1   1   55    55    VAL   HA     H   1   5.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     140   .   1   1   55    55    VAL   HB     H   1   2.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     141   .   1   1   55    55    VAL   HG11   H   1   2.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     142   .   1   1   55    55    VAL   HG12   H   1   2.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     143   .   1   1   55    55    VAL   HG13   H   1   2.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     144   .   1   1   55    55    VAL   HG21   H   1   1.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     145   .   1   1   55    55    VAL   HG22   H   1   1.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     146   .   1   1   55    55    VAL   HG23   H   1   1.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     147   .   1   1   56    56    LYS   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     148   .   1   1   57    57    GLY   H      H   1   8.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     149   .   1   1   58    58    HIS   H      H   1   8.63    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     150   .   1   1   58    58    HIS   HA     H   1   3.97    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     151   .   1   1   58    58    HIS   HB2    H   1   4.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     152   .   1   1   58    58    HIS   HB3    H   1   3.74    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     153   .   1   1   58    58    HIS   HD2    H   1   12.79   0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     154   .   1   1   58    58    HIS   HE1    H   1   0.19    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     155   .   1   1   58    58    HIS   HE2    H   1   16.29   0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     156   .   1   1   59    59    GLY   H      H   1   9.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     157   .   1   1   59    59    GLY   HA2    H   1   4.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     158   .   1   1   59    59    GLY   HA3    H   1   4.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     159   .   1   1   60    60    LYS   H      H   1   7.34    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     160   .   1   1   60    60    LYS   HA     H   1   3.93    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     161   .   1   1   60    60    LYS   HB2    H   1   1.35    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     162   .   1   1   61    61    LYS   H      H   1   6.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     163   .   1   1   61    61    LYS   HA     H   1   3.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     164   .   1   1   61    61    LYS   HB3    H   1   -0.62   0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     165   .   1   1   61    61    LYS   HG2    H   1   0.54    0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     166   .   1   1   61    61    LYS   HG3    H   1   0       0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     167   .   1   1   61    61    LYS   HD2    H   1   0.61    0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     168   .   1   1   61    61    LYS   HE2    H   1   1.22    0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     169   .   1   1   61    61    LYS   HE3    H   1   0.81    0.01   .   4   .   .   .   .   .   .   .   .   5809   3    
     170   .   1   1   62    62    VAL   H      H   1   6.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     171   .   1   1   62    62    VAL   HA     H   1   -0.35   0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     172   .   1   1   62    62    VAL   HB     H   1   2.11    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     173   .   1   1   62    62    VAL   HG11   H   1   0.34    0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     174   .   1   1   62    62    VAL   HG12   H   1   0.34    0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     175   .   1   1   62    62    VAL   HG13   H   1   0.34    0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     176   .   1   1   62    62    VAL   HG21   H   1   1.17    0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     177   .   1   1   62    62    VAL   HG22   H   1   1.17    0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     178   .   1   1   62    62    VAL   HG23   H   1   1.17    0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     179   .   1   1   63    63    ALA   H      H   1   7.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     180   .   1   1   63    63    ALA   HA     H   1   3.74    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     181   .   1   1   63    63    ALA   HB1    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     182   .   1   1   63    63    ALA   HB2    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     183   .   1   1   63    63    ALA   HB3    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     184   .   1   1   64    64    ASP   H      H   1   8.09    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     185   .   1   1   64    64    ASP   HA     H   1   4       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     186   .   1   1   64    64    ASP   HB2    H   1   2.11    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     187   .   1   1   65    65    ALA   H      H   1   6.76    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     188   .   1   1   65    65    ALA   HA     H   1   3.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     189   .   1   1   65    65    ALA   HB1    H   1   0       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     190   .   1   1   65    65    ALA   HB2    H   1   0       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     191   .   1   1   65    65    ALA   HB3    H   1   0       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     192   .   1   1   66    66    LEU   H      H   1   7.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     193   .   1   1   66    66    LEU   HA     H   1   3.49    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     194   .   1   1   67    67    THR   H      H   1   8.51    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     195   .   1   1   67    67    THR   HA     H   1   3.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     196   .   1   1   67    67    THR   HB     H   1   4.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     197   .   1   1   67    67    THR   HG21   H   1   1.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     198   .   1   1   67    67    THR   HG22   H   1   1.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     199   .   1   1   67    67    THR   HG23   H   1   1.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     200   .   1   1   68    68    ASN   H      H   1   7.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     201   .   1   1   68    68    ASN   HA     H   1   4.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     202   .   1   1   68    68    ASN   HB2    H   1   2.72    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     203   .   1   1   68    68    ASN   HB3    H   1   2.61    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     204   .   1   1   69    69    ALA   H      H   1   8.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     205   .   1   1   69    69    ALA   HA     H   1   4       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     206   .   1   1   69    69    ALA   HB1    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     207   .   1   1   69    69    ALA   HB2    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     208   .   1   1   69    69    ALA   HB3    H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     209   .   1   1   70    70    VAL   H      H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     210   .   1   1   70    70    VAL   HA     H   1   3.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     211   .   1   1   70    70    VAL   HB     H   1   1.72    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     212   .   1   1   70    70    VAL   HG11   H   1   0.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     213   .   1   1   70    70    VAL   HG12   H   1   0.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     214   .   1   1   70    70    VAL   HG13   H   1   0.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     215   .   1   1   70    70    VAL   HG21   H   1   -0.2    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     216   .   1   1   70    70    VAL   HG22   H   1   -0.2    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     217   .   1   1   70    70    VAL   HG23   H   1   -0.2    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     218   .   1   1   71    71    ALA   H      H   1   7.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     219   .   1   1   71    71    ALA   HA     H   1   3.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     220   .   1   1   71    71    ALA   HB1    H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     221   .   1   1   71    71    ALA   HB2    H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     222   .   1   1   71    71    ALA   HB3    H   1   1.23    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     223   .   1   1   72    72    HIS   H      H   1   7.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     224   .   1   1   72    72    HIS   HB2    H   1   2.67    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     225   .   1   1   72    72    HIS   HB3    H   1   2.56    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     226   .   1   1   72    72    HIS   HD2    H   1   7.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     227   .   1   1   73    73    VAL   H      H   1   6.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     228   .   1   1   73    73    VAL   HA     H   1   4.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     229   .   1   1   73    73    VAL   HB     H   1   2.51    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     230   .   1   1   73    73    VAL   HG11   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     231   .   1   1   73    73    VAL   HG12   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     232   .   1   1   73    73    VAL   HG13   H   1   1.08    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     233   .   1   1   73    73    VAL   HG21   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     234   .   1   1   73    73    VAL   HG22   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     235   .   1   1   73    73    VAL   HG23   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     236   .   1   1   74    74    ASP   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     237   .   1   1   74    74    ASP   HA     H   1   4.6     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     238   .   1   1   74    74    ASP   HB2    H   1   2.48    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     239   .   1   1   75    75    ASP   H      H   1   8.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     240   .   1   1   75    75    ASP   HB2    H   1   2.5     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     241   .   1   1   76    76    MET   H      H   1   8.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     242   .   1   1   76    76    MET   HA     H   1   4.13    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     243   .   1   1   77    77    PRO   HA     H   1   3.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     244   .   1   1   78    78    ASN   H      H   1   7.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     245   .   1   1   78    78    ASN   HA     H   1   5.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     246   .   1   1   78    78    ASN   HB2    H   1   2.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     247   .   1   1   78    78    ASN   HB3    H   1   2.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     248   .   1   1   79    79    ALA   H      H   1   7.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     249   .   1   1   79    79    ALA   HA     H   1   4.11    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     250   .   1   1   79    79    ALA   HB1    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     251   .   1   1   79    79    ALA   HB2    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     252   .   1   1   79    79    ALA   HB3    H   1   1.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     253   .   1   1   80    80    LEU   H      H   1   8.29    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     254   .   1   1   80    80    LEU   HA     H   1   4.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     255   .   1   1   81    81    SER   H      H   1   7.55    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     256   .   1   1   81    81    SER   HA     H   1   5.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     257   .   1   1   81    81    SER   HB2    H   1   4.3     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     258   .   1   1   81    81    SER   HB3    H   1   4.15    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     259   .   1   1   82    82    ALA   H      H   1   8.96    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     260   .   1   1   82    82    ALA   HA     H   1   5.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     261   .   1   1   82    82    ALA   HB1    H   1   2.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     262   .   1   1   82    82    ALA   HB2    H   1   2.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     263   .   1   1   82    82    ALA   HB3    H   1   2.08    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     264   .   1   1   83    83    LEU   H      H   1   8.96    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     265   .   1   1   83    83    LEU   HA     H   1   7.46    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     266   .   1   1   83    83    LEU   HB2    H   1   8.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     267   .   1   1   83    83    LEU   HB3    H   1   3.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     268   .   1   1   83    83    LEU   HG     H   1   2.78    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     269   .   1   1   83    83    LEU   HD11   H   1   5.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     270   .   1   1   83    83    LEU   HD12   H   1   5.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     271   .   1   1   83    83    LEU   HD13   H   1   5.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     272   .   1   1   83    83    LEU   HD21   H   1   1.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     273   .   1   1   83    83    LEU   HD22   H   1   1.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     274   .   1   1   83    83    LEU   HD23   H   1   1.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     275   .   1   1   84    84    SER   H      H   1   10.53   0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     276   .   1   1   84    84    SER   HA     H   1   7       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     277   .   1   1   84    84    SER   HB2    H   1   5.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     278   .   1   1   84    84    SER   HB3    H   1   5.31    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     279   .   1   1   85    85    ASP   H      H   1   9.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     280   .   1   1   85    85    ASP   HA     H   1   5.45    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     281   .   1   1   85    85    ASP   HB2    H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     282   .   1   1   85    85    ASP   HB3    H   1   3.41    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     283   .   1   1   86    86    LEU   H      H   1   9.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     284   .   1   1   86    86    LEU   HA     H   1   5.82    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     285   .   1   1   86    86    LEU   HB2    H   1   6.39    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     286   .   1   1   86    86    LEU   HB3    H   1   3.89    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     287   .   1   1   86    86    LEU   HG     H   1   4.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     288   .   1   1   86    86    LEU   HD11   H   1   2.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     289   .   1   1   86    86    LEU   HD12   H   1   2.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     290   .   1   1   86    86    LEU   HD13   H   1   2.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     291   .   1   1   86    86    LEU   HD21   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     292   .   1   1   86    86    LEU   HD22   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     293   .   1   1   86    86    LEU   HD23   H   1   1.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     294   .   1   1   87    87    HIS   H      H   1   13.18   0.1    .   1   .   .   .   .   .   .   .   .   5809   3    
     295   .   1   1   87    87    HIS   HA     H   1   7.87    0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     296   .   1   1   87    87    HIS   HB2    H   1   9.9     0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     297   .   1   1   87    87    HIS   HB3    H   1   6.66    0.6    .   1   .   .   .   .   .   .   .   .   5809   3    
     298   .   1   1   87    87    HIS   HD2    H   1   -3      0.4    .   1   .   .   .   .   .   .   .   .   5809   3    
     299   .   1   1   87    87    HIS   HE1    H   1   18      3      .   1   .   .   .   .   .   .   .   .   5809   3    
     300   .   1   1   87    87    HIS   HD1    H   1   21.2    0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     301   .   1   1   88    88    ALA   H      H   1   11.02   0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     302   .   1   1   88    88    ALA   HA     H   1   5.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     303   .   1   1   88    88    ALA   HB1    H   1   1.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     304   .   1   1   88    88    ALA   HB2    H   1   1.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     305   .   1   1   88    88    ALA   HB3    H   1   1.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     306   .   1   1   89    89    HIS   H      H   1   8.59    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     307   .   1   1   89    89    HIS   HA     H   1   5.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     308   .   1   1   89    89    HIS   HB2    H   1   4.03    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     309   .   1   1   89    89    HIS   HB3    H   1   4.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     310   .   1   1   89    89    HIS   HD2    H   1   7.91    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     311   .   1   1   90    90    LYS   H      H   1   8.58    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     312   .   1   1   90    90    LYS   HA     H   1   5.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     313   .   1   1   91    91    LEU   H      H   1   9.07    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     314   .   1   1   91    91    LEU   HA     H   1   4.06    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     315   .   1   1   91    91    LEU   HB2    H   1   0.88    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     316   .   1   1   91    91    LEU   HB3    H   1   1.73    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     317   .   1   1   91    91    LEU   HG     H   1   2.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     318   .   1   1   91    91    LEU   HD11   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     319   .   1   1   91    91    LEU   HD12   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     320   .   1   1   91    91    LEU   HD13   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     321   .   1   1   91    91    LEU   HD21   H   1   0.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     322   .   1   1   91    91    LEU   HD22   H   1   0.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     323   .   1   1   91    91    LEU   HD23   H   1   0.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     324   .   1   1   92    92    ARG   H      H   1   6.91    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     325   .   1   1   92    92    ARG   HA     H   1   3.86    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     326   .   1   1   93    93    VAL   H      H   1   7.57    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     327   .   1   1   93    93    VAL   HA     H   1   2.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     328   .   1   1   93    93    VAL   HB     H   1   0.02    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     329   .   1   1   93    93    VAL   HG11   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     330   .   1   1   93    93    VAL   HG12   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     331   .   1   1   93    93    VAL   HG13   H   1   -3.14   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     332   .   1   1   93    93    VAL   HG21   H   1   -3.04   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     333   .   1   1   93    93    VAL   HG22   H   1   -3.04   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     334   .   1   1   93    93    VAL   HG23   H   1   -3.04   0.3    .   1   .   .   .   .   .   .   .   .   5809   3    
     335   .   1   1   94    94    ASP   H      H   1   6.56    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     336   .   1   1   94    94    ASP   HA     H   1   4.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     337   .   1   1   94    94    ASP   HB2    H   1   1.8     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     338   .   1   1   95    95    PRO   HA     H   1   3.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     339   .   1   1   96    96    VAL   H      H   1   8.15    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     340   .   1   1   96    96    VAL   HA     H   1   3.48    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     341   .   1   1   96    96    VAL   HB     H   1   1.83    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     342   .   1   1   96    96    VAL   HG11   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     343   .   1   1   96    96    VAL   HG12   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     344   .   1   1   96    96    VAL   HG13   H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     345   .   1   1   96    96    VAL   HG21   H   1   0.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     346   .   1   1   96    96    VAL   HG22   H   1   0.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     347   .   1   1   96    96    VAL   HG23   H   1   0.75    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     348   .   1   1   97    97    ASN   H      H   1   7       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     349   .   1   1   97    97    ASN   HA     H   1   3.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     350   .   1   1   97    97    ASN   HB2    H   1   0.5     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     351   .   1   1   97    97    ASN   HB3    H   1   0.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     352   .   1   1   98    98    PHE   H      H   1   6.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     353   .   1   1   98    98    PHE   HA     H   1   1.92    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     354   .   1   1   98    98    PHE   HB2    H   1   2.2     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     355   .   1   1   98    98    PHE   HB3    H   1   2.1     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     356   .   1   1   98    98    PHE   HD1    H   1   5.29    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     357   .   1   1   98    98    PHE   HE1    H   1   4.26    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     358   .   1   1   99    99    LYS   H      H   1   7.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     359   .   1   1   99    99    LYS   HA     H   1   3.49    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     360   .   1   1   100   100   LEU   H      H   1   7.57    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     361   .   1   1   100   100   LEU   HA     H   1   3.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     362   .   1   1   101   101   LEU   H      H   1   7.62    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     363   .   1   1   101   101   LEU   HA     H   1   4.41    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     364   .   1   1   101   101   LEU   HB2    H   1   1.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     365   .   1   1   101   101   LEU   HB3    H   1   2.78    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     366   .   1   1   101   101   LEU   HG     H   1   1.78    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     367   .   1   1   101   101   LEU   HD11   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     368   .   1   1   101   101   LEU   HD12   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     369   .   1   1   101   101   LEU   HD13   H   1   2.06    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     370   .   1   1   101   101   LEU   HD21   H   1   1.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     371   .   1   1   101   101   LEU   HD22   H   1   1.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     372   .   1   1   101   101   LEU   HD23   H   1   1.95    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     373   .   1   1   102   102   SER   H      H   1   7.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     374   .   1   1   102   102   SER   HA     H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     375   .   1   1   102   102   SER   HB2    H   1   3.62    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     376   .   1   1   102   102   SER   HB3    H   1   3.32    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     377   .   1   1   103   103   HIS   H      H   1   7.86    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     378   .   1   1   103   103   HIS   HA     H   1   4.12    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     379   .   1   1   103   103   HIS   HB2    H   1   2.78    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     380   .   1   1   103   103   HIS   HB3    H   1   2.4     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     381   .   1   1   103   103   HIS   HD2    H   1   7.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     382   .   1   1   128   128   PHE   H      H   1   8.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     383   .   1   1   128   128   PHE   HA     H   1   3.64    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     384   .   1   1   128   128   PHE   HB2    H   1   3.18    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     385   .   1   1   128   128   PHE   HB3    H   1   2.77    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     386   .   1   1   128   128   PHE   HD1    H   1   6.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     387   .   1   1   128   128   PHE   HE2    H   1   6.57    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     388   .   1   1   129   129   LEU   H      H   1   8.52    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     389   .   1   1   129   129   LEU   HA     H   1   3.93    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     390   .   1   1   130   130   ALA   H      H   1   7.9     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     391   .   1   1   130   130   ALA   HA     H   1   3.95    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     392   .   1   1   131   131   SER   H      H   1   7.88    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     393   .   1   1   131   131   SER   HA     H   1   4.14    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     394   .   1   1   131   131   SER   HB2    H   1   3.81    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     395   .   1   1   131   131   SER   HB3    H   1   3.41    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     396   .   1   1   132   132   VAL   H      H   1   8.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     397   .   1   1   132   132   VAL   HA     H   1   3       0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     398   .   1   1   132   132   VAL   HB     H   1   1.75    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     399   .   1   1   132   132   VAL   HG11   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     400   .   1   1   132   132   VAL   HG12   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     401   .   1   1   132   132   VAL   HG13   H   1   0.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     402   .   1   1   132   132   VAL   HG21   H   1   0.54    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     403   .   1   1   132   132   VAL   HG22   H   1   0.54    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     404   .   1   1   132   132   VAL   HG23   H   1   0.54    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     405   .   1   1   133   133   SER   H      H   1   7.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     406   .   1   1   133   133   SER   HA     H   1   3.92    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     407   .   1   1   133   133   SER   HB2    H   1   3.55    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     408   .   1   1   133   133   SER   HB3    H   1   3.15    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     409   .   1   1   134   134   THR   H      H   1   8.01    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     410   .   1   1   134   134   THR   HA     H   1   3.71    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     411   .   1   1   134   134   THR   HB     H   1   4.04    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     412   .   1   1   134   134   THR   HG21   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     413   .   1   1   134   134   THR   HG22   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     414   .   1   1   134   134   THR   HG23   H   1   1.38    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     415   .   1   1   135   135   VAL   H      H   1   7.8     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     416   .   1   1   135   135   VAL   HA     H   1   4.21    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     417   .   1   1   135   135   VAL   HB     H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     418   .   1   1   135   135   VAL   HG11   H   1   1.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     419   .   1   1   135   135   VAL   HG12   H   1   1.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     420   .   1   1   135   135   VAL   HG13   H   1   1.45    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     421   .   1   1   135   135   VAL   HG21   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     422   .   1   1   135   135   VAL   HG22   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     423   .   1   1   135   135   VAL   HG23   H   1   0.9     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     424   .   1   1   136   136   LEU   H      H   1   8.25    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     425   .   1   1   136   136   LEU   HA     H   1   5.05    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     426   .   1   1   136   136   LEU   HB2    H   1   3.2     0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     427   .   1   1   136   136   LEU   HB3    H   1   0.91    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     428   .   1   1   136   136   LEU   HG     H   1   1.7     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     429   .   1   1   136   136   LEU   HD11   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     430   .   1   1   136   136   LEU   HD12   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     431   .   1   1   136   136   LEU   HD13   H   1   0.35    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     432   .   1   1   136   136   LEU   HD21   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     433   .   1   1   136   136   LEU   HD22   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     434   .   1   1   136   136   LEU   HD23   H   1   2.3     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     435   .   1   1   137   137   THR   H      H   1   8.73    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     436   .   1   1   137   137   THR   HA     H   1   4.98    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     437   .   1   1   137   137   THR   HG21   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     438   .   1   1   137   137   THR   HG22   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     439   .   1   1   137   137   THR   HG23   H   1   1.16    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     440   .   1   1   138   138   SER   H      H   1   7.78    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     441   .   1   1   138   138   SER   HA     H   1   4.4     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     442   .   1   1   138   138   SER   HB2    H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     443   .   1   1   138   138   SER   HB3    H   1   4.1     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     444   .   1   1   139   139   LYS   H      H   1   8.5     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     445   .   1   1   140   140   TYR   H      H   1   8.2     0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     446   .   1   1   140   140   TYR   HA     H   1   4.33    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     447   .   1   1   140   140   TYR   HB2    H   1   3.25    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     448   .   1   1   140   140   TYR   HB3    H   1   2.85    0.01   .   2   .   .   .   .   .   .   .   .   5809   3    
     449   .   1   1   140   140   TYR   HD1    H   1   7.47    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    
     450   .   1   1   140   140   TYR   HE2    H   1   7.03    0.01   .   1   .   .   .   .   .   .   .   .   5809   3    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   164   5809   3    
     1   165   5809   3    
     1   166   5809   3    
     1   167   5809   3    
     1   168   5809   3    
     1   169   5809   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_shift_set_4
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 shift_set_4
   _Assigned_chem_shift_list.Entry_ID                     5809
   _Assigned_chem_shift_list.ID                           4
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $Ex-cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     .   .   1   $sample1   .   5809   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   3   1   1   HEM_ox   1HMB   H   1   16.15   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     2    .   4   3   1   1   HEM_ox   2HMB   H   1   16.15   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     3    .   4   3   1   1   HEM_ox   3HMB   H   1   16.15   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     4    .   4   3   1   1   HEM_ox   1HMC   H   1   8.17    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     5    .   4   3   1   1   HEM_ox   2HMC   H   1   8.17    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     6    .   4   3   1   1   HEM_ox   3HMC   H   1   8.17    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     7    .   4   3   1   1   HEM_ox   1HMD   H   1   21.83   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     8    .   4   3   1   1   HEM_ox   2HMD   H   1   21.83   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     9    .   4   3   1   1   HEM_ox   3HMD   H   1   21.83   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     10   .   4   3   1   1   HEM_ox   1HMA   H   1   8.75    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     11   .   4   3   1   1   HEM_ox   2HMA   H   1   8.75    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     12   .   4   3   1   1   HEM_ox   3HMA   H   1   8.75    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     13   .   4   3   1   1   HEM_ox   HAB    H   1   13.96   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     14   .   4   3   1   1   HEM_ox   1HBB   H   1   -3.18   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     15   .   4   3   1   1   HEM_ox   2HBB   H   1   -2.9    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     16   .   4   3   1   1   HEM_ox   HAC    H   1   7.3     0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     17   .   4   3   1   1   HEM_ox   1HBC   H   1   -0.13   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     18   .   4   3   1   1   HEM_ox   2HBC   H   1   0.84    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     19   .   4   3   1   1   HEM_ox   1HAD   H   1   12.63   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     20   .   4   3   1   1   HEM_ox   2HAD   H   1   11.29   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     21   .   4   3   1   1   HEM_ox   1HBD   H   1   -0.25   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     22   .   4   3   1   1   HEM_ox   2HBD   H   1   -1.93   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     23   .   4   3   1   1   HEM_ox   1HAA   H   1   1.62    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     24   .   4   3   1   1   HEM_ox   2HAA   H   1   2.65    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     25   .   4   3   1   1   HEM_ox   1HBA   H   1   -0.7    0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     26   .   4   3   1   1   HEM_ox   2HBA   H   1   -0.62   0.2   .   1   .   .   .   .   .   .   .   .   5809   4    
     27   .   4   3   1   1   HEM_ox   HHC    H   1   1.81    0.4   .   1   .   .   .   .   .   .   .   .   5809   4    
     28   .   4   3   1   1   HEM_ox   HHD    H   1   3.48    0.4   .   1   .   .   .   .   .   .   .   .   5809   4    
     29   .   4   3   1   1   HEM_ox   HHA    H   1   3.52    0.4   .   1   .   .   .   .   .   .   .   .   5809   4    
     30   .   4   3   1   1   HEM_ox   HHB    H   1   1.66    0.4   .   1   .   .   .   .   .   .   .   .   5809   4    

   stop_

save_