###################################
     #  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_chem_shift_list_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_list_1
   _Assigned_chem_shift_list.Entry_ID                     6857
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_referencing
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

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

     1   '2D-TOCSY (using DIPSI-2)'          1   $sample_1   isotropic   6857   1    
     3   '1H-13C HSQC (natural abundance)'   1   $sample_1   isotropic   6857   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     2   $software_2   .   .   6857   1    

   stop_

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

     1     .   1   1   1    1    GLN   HA     H   1    4.126     0.003   .   1   .   .   .   .   1    GLN   HA     .   6857   1    
     2     .   1   1   1    1    GLN   HB2    H   1    2.211     0.008   .   2   .   .   .   .   1    GLN   HB2    .   6857   1    
     3     .   1   1   1    1    GLN   HG2    H   1    2.464     0.006   .   2   .   .   .   .   1    GLN   HG2    .   6857   1    
     4     .   1   1   1    1    GLN   CA     C   13   55.355    0.001   .   1   .   .   .   .   1    GLN   CA     .   6857   1    
     5     .   1   1   1    1    GLN   CB     C   13   29.366    0.001   .   1   .   .   .   .   1    GLN   CB     .   6857   1    
     6     .   1   1   1    1    GLN   CG     C   13   32.108    0.001   .   1   .   .   .   .   1    GLN   CG     .   6857   1    
     7     .   1   1   2    2    ASP   H      H   1    8.988     0.136   .   1   .   .   .   .   2    ASP   H      .   6857   1    
     8     .   1   1   2    2    ASP   HA     H   1    4.764     0.035   .   1   .   .   .   .   2    ASP   HA     .   6857   1    
     9     .   1   1   2    2    ASP   HB2    H   1    2.976     0.011   .   1   .   .   .   .   2    ASP   HB2    .   6857   1    
     10    .   1   1   2    2    ASP   HB3    H   1    2.893     0.004   .   1   .   .   .   .   2    ASP   HB3    .   6857   1    
     11    .   1   1   2    2    ASP   CA     C   13   53.165    0.001   .   1   .   .   .   .   2    ASP   CA     .   6857   1    
     12    .   1   1   2    2    ASP   CB     C   13   38.234    0.001   .   1   .   .   .   .   2    ASP   CB     .   6857   1    
     13    .   1   1   3    3    GLU   H      H   1    8.592     0.020   .   1   .   .   .   .   3    GLU   H      .   6857   1    
     14    .   1   1   3    3    GLU   HA     H   1    4.435     0.006   .   1   .   .   .   .   3    GLU   HA     .   6857   1    
     15    .   1   1   3    3    GLU   HB2    H   1    2.155     0.006   .   1   .   .   .   .   3    GLU   HB2    .   6857   1    
     16    .   1   1   3    3    GLU   HB3    H   1    1.987     0.003   .   1   .   .   .   .   3    GLU   HB3    .   6857   1    
     17    .   1   1   3    3    GLU   HG2    H   1    2.487     0.005   .   1   .   .   .   .   3    GLU   HG2    .   6857   1    
     18    .   1   1   3    3    GLU   CA     C   13   56.005    0.001   .   1   .   .   .   .   3    GLU   CA     .   6857   1    
     19    .   1   1   3    3    GLU   CB     C   13   28.906    0.046   .   1   .   .   .   .   3    GLU   CB     .   6857   1    
     20    .   1   1   3    3    GLU   CG     C   13   32.746    0.001   .   1   .   .   .   .   3    GLU   CG     .   6857   1    
     21    .   1   1   4    4    ASN   H      H   1    8.443     0.019   .   1   .   .   .   .   4    ASN   H      .   6857   1    
     22    .   1   1   4    4    ASN   HA     H   1    4.998     0.003   .   1   .   .   .   .   4    ASN   HA     .   6857   1    
     23    .   1   1   4    4    ASN   HB2    H   1    2.851     0.003   .   1   .   .   .   .   4    ASN   HB2    .   6857   1    
     24    .   1   1   4    4    ASN   HB3    H   1    2.714     0.007   .   1   .   .   .   .   4    ASN   HB3    .   6857   1    
     25    .   1   1   4    4    ASN   CA     C   13   51.577    0.001   .   1   .   .   .   .   4    ASN   CA     .   6857   1    
     26    .   1   1   4    4    ASN   CB     C   13   38.923    0.001   .   1   .   .   .   .   4    ASN   CB     .   6857   1    
     27    .   1   1   5    5    PRO   HA     H   1    4.468     0.010   .   1   .   .   .   .   5    PRO   HA     .   6857   1    
     28    .   1   1   5    5    PRO   HB2    H   1    2.330     0.001   .   1   .   .   .   .   5    PRO   HB2    .   6857   1    
     29    .   1   1   5    5    PRO   HB3    H   1    2.293     0.005   .   1   .   .   .   .   5    PRO   HB3    .   6857   1    
     30    .   1   1   5    5    PRO   HG2    H   1    2.033     0.008   .   1   .   .   .   .   5    PRO   HG2    .   6857   1    
     31    .   1   1   5    5    PRO   HG3    H   1    1.943     0.034   .   1   .   .   .   .   5    PRO   HG3    .   6857   1    
     32    .   1   1   5    5    PRO   HD2    H   1    3.817     0.035   .   1   .   .   .   .   5    PRO   HD2    .   6857   1    
     33    .   1   1   5    5    PRO   HD3    H   1    3.746     0.008   .   1   .   .   .   .   5    PRO   HD3    .   6857   1    
     34    .   1   1   5    5    PRO   CA     C   13   63.465    0.001   .   1   .   .   .   .   5    PRO   CA     .   6857   1    
     35    .   1   1   5    5    PRO   CB     C   13   32.272    0.001   .   1   .   .   .   .   5    PRO   CB     .   6857   1    
     36    .   1   1   5    5    PRO   CG     C   13   27.412    0.001   .   1   .   .   .   .   5    PRO   CG     .   6857   1    
     37    .   1   1   5    5    PRO   CD     C   13   50.929    0.147   .   1   .   .   .   .   5    PRO   CD     .   6857   1    
     38    .   1   1   6    6    VAL   H      H   1    8.165     0.022   .   1   .   .   .   .   6    VAL   H      .   6857   1    
     39    .   1   1   6    6    VAL   HA     H   1    4.037     0.021   .   1   .   .   .   .   6    VAL   HA     .   6857   1    
     40    .   1   1   6    6    VAL   HB     H   1    1.960     0.048   .   1   .   .   .   .   6    VAL   HB     .   6857   1    
     41    .   1   1   6    6    VAL   HG11   H   1    0.809     0.074   .   2   .   .   .   .   6    VAL   HG1    .   6857   1    
     42    .   1   1   6    6    VAL   HG12   H   1    0.809     0.074   .   2   .   .   .   .   6    VAL   HG1    .   6857   1    
     43    .   1   1   6    6    VAL   HG13   H   1    0.809     0.074   .   2   .   .   .   .   6    VAL   HG1    .   6857   1    
     44    .   1   1   6    6    VAL   HG21   H   1    0.885     0.043   .   2   .   .   .   .   6    VAL   HG2    .   6857   1    
     45    .   1   1   6    6    VAL   HG22   H   1    0.885     0.043   .   2   .   .   .   .   6    VAL   HG2    .   6857   1    
     46    .   1   1   6    6    VAL   HG23   H   1    0.885     0.043   .   2   .   .   .   .   6    VAL   HG2    .   6857   1    
     47    .   1   1   6    6    VAL   CA     C   13   62.458    0.001   .   1   .   .   .   .   6    VAL   CA     .   6857   1    
     48    .   1   1   6    6    VAL   CB     C   13   32.657    0.001   .   1   .   .   .   .   6    VAL   CB     .   6857   1    
     49    .   1   1   6    6    VAL   CG1    C   13   20.707    0.001   .   1   .   .   .   .   6    VAL   CG1    .   6857   1    
     50    .   1   1   6    6    VAL   CG2    C   13   20.823    0.001   .   1   .   .   .   .   6    VAL   CG2    .   6857   1    
     51    .   1   1   7    7    VAL   H      H   1    8.061     0.022   .   1   .   .   .   .   7    VAL   H      .   6857   1    
     52    .   1   1   7    7    VAL   HA     H   1    4.029     0.008   .   1   .   .   .   .   7    VAL   HA     .   6857   1    
     53    .   1   1   7    7    VAL   HB     H   1    1.925     0.007   .   1   .   .   .   .   7    VAL   HB     .   6857   1    
     54    .   1   1   7    7    VAL   HG11   H   1    0.760     0.004   .   2   .   .   .   .   7    VAL   HG1    .   6857   1    
     55    .   1   1   7    7    VAL   HG12   H   1    0.760     0.004   .   2   .   .   .   .   7    VAL   HG1    .   6857   1    
     56    .   1   1   7    7    VAL   HG13   H   1    0.760     0.004   .   2   .   .   .   .   7    VAL   HG1    .   6857   1    
     57    .   1   1   7    7    VAL   HG21   H   1    0.877     0.014   .   2   .   .   .   .   7    VAL   HG2    .   6857   1    
     58    .   1   1   7    7    VAL   HG22   H   1    0.877     0.014   .   2   .   .   .   .   7    VAL   HG2    .   6857   1    
     59    .   1   1   7    7    VAL   HG23   H   1    0.877     0.014   .   2   .   .   .   .   7    VAL   HG2    .   6857   1    
     60    .   1   1   7    7    VAL   CA     C   13   62.297    0.001   .   1   .   .   .   .   7    VAL   CA     .   6857   1    
     61    .   1   1   7    7    VAL   CB     C   13   30.903    0.001   .   1   .   .   .   .   7    VAL   CB     .   6857   1    
     62    .   1   1   7    7    VAL   CG1    C   13   21.058    0.001   .   1   .   .   .   .   7    VAL   CG1    .   6857   1    
     63    .   1   1   7    7    VAL   CG2    C   13   17.630    0.001   .   1   .   .   .   .   7    VAL   CG2    .   6857   1    
     64    .   1   1   8    8    HIS   H      H   1    8.273     0.001   .   1   .   .   .   .   8    HIS   H      .   6857   1    
     65    .   1   1   8    8    HIS   HA     H   1    4.668     0.017   .   1   .   .   .   .   8    HIS   HA     .   6857   1    
     66    .   1   1   8    8    HIS   HB2    H   1    3.067     0.004   .   1   .   .   .   .   8    HIS   HB2    .   6857   1    
     67    .   1   1   8    8    HIS   HB3    H   1    3.067     0.004   .   1   .   .   .   .   8    HIS   HB3    .   6857   1    
     68    .   1   1   8    8    HIS   HD2    H   1    7.220     0.007   .   1   .   .   .   .   8    HIS   HD2    .   6857   1    
     69    .   1   1   8    8    HIS   HE1    H   1    8.628     0.004   .   1   .   .   .   .   8    HIS   HE1    .   6857   1    
     70    .   1   1   8    8    HIS   CA     C   13   54.719    0.001   .   1   .   .   .   .   8    HIS   CA     .   6857   1    
     71    .   1   1   8    8    HIS   CB     C   13   29.471    0.001   .   1   .   .   .   .   8    HIS   CB     .   6857   1    
     72    .   1   1   8    8    HIS   CD2    C   13   120.110   0.001   .   1   .   .   .   .   8    HIS   CD2    .   6857   1    
     73    .   1   1   8    8    HIS   CE1    C   13   136.418   0.001   .   1   .   .   .   .   8    HIS   CE1    .   6857   1    
     74    .   1   1   8    8    HIS   HD1    H   1    8.474     0.013   .   1   .   .   .   .   8    HIS   ND1    .   6857   1    
     75    .   1   1   9    9    PHE   H      H   1    8.305     0.029   .   1   .   .   .   .   9    PHE   H      .   6857   1    
     76    .   1   1   9    9    PHE   HA     H   1    4.612     0.088   .   1   .   .   .   .   9    PHE   HA     .   6857   1    
     77    .   1   1   9    9    PHE   HB2    H   1    3.019     0.006   .   1   .   .   .   .   9    PHE   HB2    .   6857   1    
     78    .   1   1   9    9    PHE   HB3    H   1    2.932     0.015   .   1   .   .   .   .   9    PHE   HB3    .   6857   1    
     79    .   1   1   9    9    PHE   HD1    H   1    7.208     0.011   .   1   .   .   .   .   9    PHE   HD1    .   6857   1    
     80    .   1   1   9    9    PHE   HD2    H   1    7.208     0.011   .   1   .   .   .   .   9    PHE   HD2    .   6857   1    
     81    .   1   1   9    9    PHE   HE1    H   1    7.072     0.006   .   1   .   .   .   .   9    PHE   HE1    .   6857   1    
     82    .   1   1   9    9    PHE   HE2    H   1    7.072     0.006   .   1   .   .   .   .   9    PHE   HE2    .   6857   1    
     83    .   1   1   9    9    PHE   CA     C   13   57.724    0.001   .   1   .   .   .   .   9    PHE   CA     .   6857   1    
     84    .   1   1   9    9    PHE   CB     C   13   38.213    0.013   .   1   .   .   .   .   9    PHE   CB     .   6857   1    
     85    .   1   1   9    9    PHE   CD1    C   13   133.584   0.001   .   1   .   .   .   .   9    PHE   CD1    .   6857   1    
     86    .   1   1   9    9    PHE   CD2    C   13   133.584   0.001   .   1   .   .   .   .   9    PHE   CD2    .   6857   1    
     87    .   1   1   9    9    PHE   CE1    C   13   118.247   0.001   .   1   .   .   .   .   9    PHE   CE1    .   6857   1    
     88    .   1   1   9    9    PHE   CE2    C   13   118.247   0.001   .   1   .   .   .   .   9    PHE   CE2    .   6857   1    
     89    .   1   1   10   10   PHE   H      H   1    8.295     0.015   .   1   .   .   .   .   10   PHE   H      .   6857   1    
     90    .   1   1   10   10   PHE   HA     H   1    4.583     0.005   .   1   .   .   .   .   10   PHE   HA     .   6857   1    
     91    .   1   1   10   10   PHE   HB2    H   1    3.095     0.004   .   1   .   .   .   .   10   PHE   HB2    .   6857   1    
     92    .   1   1   10   10   PHE   HB3    H   1    2.956     0.004   .   1   .   .   .   .   10   PHE   HB3    .   6857   1    
     93    .   1   1   10   10   PHE   HD1    H   1    7.259     0.005   .   1   .   .   .   .   10   PHE   HD1    .   6857   1    
     94    .   1   1   10   10   PHE   HD2    H   1    7.259     0.005   .   1   .   .   .   .   10   PHE   HD2    .   6857   1    
     95    .   1   1   10   10   PHE   HE1    H   1    7.093     0.037   .   1   .   .   .   .   10   PHE   HE1    .   6857   1    
     96    .   1   1   10   10   PHE   HE2    H   1    7.093     0.037   .   1   .   .   .   .   10   PHE   HE2    .   6857   1    
     97    .   1   1   10   10   PHE   CA     C   13   57.521    0.001   .   1   .   .   .   .   10   PHE   CA     .   6857   1    
     98    .   1   1   10   10   PHE   CB     C   13   39.406    0.037   .   1   .   .   .   .   10   PHE   CB     .   6857   1    
     99    .   1   1   10   10   PHE   CD1    C   13   133.854   0.001   .   1   .   .   .   .   10   PHE   CD1    .   6857   1    
     100   .   1   1   10   10   PHE   CD2    C   13   133.854   0.001   .   1   .   .   .   .   10   PHE   CD2    .   6857   1    
     101   .   1   1   10   10   PHE   CE1    C   13   118.034   0.001   .   1   .   .   .   .   10   PHE   CE1    .   6857   1    
     102   .   1   1   10   10   PHE   CE2    C   13   118.034   0.001   .   1   .   .   .   .   10   PHE   CE2    .   6857   1    
     103   .   1   1   11   11   LYS   H      H   1    8.215     0.017   .   1   .   .   .   .   11   LYS   H      .   6857   1    
     104   .   1   1   11   11   LYS   HA     H   1    4.239     0.005   .   1   .   .   .   .   11   LYS   HA     .   6857   1    
     105   .   1   1   11   11   LYS   HB2    H   1    1.795     0.004   .   1   .   .   .   .   11   LYS   HB2    .   6857   1    
     106   .   1   1   11   11   LYS   HB3    H   1    1.795     0.004   .   1   .   .   .   .   11   LYS   HB3    .   6857   1    
     107   .   1   1   11   11   LYS   HG2    H   1    1.395     0.008   .   1   .   .   .   .   11   LYS   HG2    .   6857   1    
     108   .   1   1   11   11   LYS   HG3    H   1    1.395     0.008   .   1   .   .   .   .   11   LYS   HG3    .   6857   1    
     109   .   1   1   11   11   LYS   HD2    H   1    1.714     0.006   .   1   .   .   .   .   11   LYS   HD2    .   6857   1    
     110   .   1   1   11   11   LYS   HD3    H   1    1.714     0.006   .   1   .   .   .   .   11   LYS   HD3    .   6857   1    
     111   .   1   1   11   11   LYS   HE2    H   1    3.020     0.004   .   1   .   .   .   .   11   LYS   HE2    .   6857   1    
     112   .   1   1   11   11   LYS   HE3    H   1    3.020     0.004   .   1   .   .   .   .   11   LYS   HE3    .   6857   1    
     113   .   1   1   11   11   LYS   HZ1    H   1    7.582     0.019   .   1   .   .   .   .   11   LYS   HZ     .   6857   1    
     114   .   1   1   11   11   LYS   HZ2    H   1    7.582     0.019   .   1   .   .   .   .   11   LYS   HZ     .   6857   1    
     115   .   1   1   11   11   LYS   HZ3    H   1    7.582     0.019   .   1   .   .   .   .   11   LYS   HZ     .   6857   1    
     116   .   1   1   11   11   LYS   CA     C   13   56.348    0.001   .   1   .   .   .   .   11   LYS   CA     .   6857   1    
     117   .   1   1   11   11   LYS   CB     C   13   33.476    0.001   .   1   .   .   .   .   11   LYS   CB     .   6857   1    
     118   .   1   1   11   11   LYS   CG     C   13   24.830    0.001   .   1   .   .   .   .   11   LYS   CG     .   6857   1    
     119   .   1   1   11   11   LYS   CD     C   13   29.309    0.001   .   1   .   .   .   .   11   LYS   CD     .   6857   1    
     120   .   1   1   11   11   LYS   CE     C   13   40.793    1.457   .   1   .   .   .   .   11   LYS   CE     .   6857   1    
     121   .   1   1   12   12   ASN   H      H   1    8.449     0.012   .   1   .   .   .   .   12   ASN   H      .   6857   1    
     122   .   1   1   12   12   ASN   HA     H   1    4.691     0.004   .   1   .   .   .   .   12   ASN   HA     .   6857   1    
     123   .   1   1   12   12   ASN   HB2    H   1    2.836     0.004   .   1   .   .   .   .   12   ASN   HB2    .   6857   1    
     124   .   1   1   12   12   ASN   HB3    H   1    2.748     0.013   .   1   .   .   .   .   12   ASN   HB3    .   6857   1    
     125   .   1   1   12   12   ASN   CA     C   13   53.417    0.001   .   1   .   .   .   .   12   ASN   CA     .   6857   1    
     126   .   1   1   12   12   ASN   CB     C   13   38.943    0.001   .   1   .   .   .   .   12   ASN   CB     .   6857   1    
     127   .   1   1   13   13   ILE   H      H   1    8.132     0.018   .   1   .   .   .   .   13   ILE   H      .   6857   1    
     128   .   1   1   13   13   ILE   HA     H   1    4.227     0.003   .   1   .   .   .   .   13   ILE   HA     .   6857   1    
     129   .   1   1   13   13   ILE   HB     H   1    1.893     0.006   .   1   .   .   .   .   13   ILE   HB     .   6857   1    
     130   .   1   1   13   13   ILE   HG12   H   1    1.195     0.005   .   1   .   .   .   .   13   ILE   HG12   .   6857   1    
     131   .   1   1   13   13   ILE   HG21   H   1    1.472     0.006   .   1   .   .   .   .   13   ILE   HG2    .   6857   1    
     132   .   1   1   13   13   ILE   HG22   H   1    1.472     0.006   .   1   .   .   .   .   13   ILE   HG2    .   6857   1    
     133   .   1   1   13   13   ILE   HG23   H   1    1.472     0.006   .   1   .   .   .   .   13   ILE   HG2    .   6857   1    
     134   .   1   1   13   13   ILE   HD11   H   1    0.901     0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   1    
     135   .   1   1   13   13   ILE   HD12   H   1    0.901     0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   1    
     136   .   1   1   13   13   ILE   HD13   H   1    0.901     0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   1    
     137   .   1   1   13   13   ILE   CA     C   13   61.152    0.001   .   1   .   .   .   .   13   ILE   CA     .   6857   1    
     138   .   1   1   13   13   ILE   CB     C   13   39.018    0.001   .   1   .   .   .   .   13   ILE   CB     .   6857   1    
     139   .   1   1   13   13   ILE   CG1    C   13   27.263    0.001   .   1   .   .   .   .   13   ILE   CG1    .   6857   1    
     140   .   1   1   13   13   ILE   CD1    C   13   13.001    0.001   .   1   .   .   .   .   13   ILE   CD1    .   6857   1    
     141   .   1   1   14   14   VAL   H      H   1    8.275     0.058   .   1   .   .   .   .   14   VAL   H      .   6857   1    
     142   .   1   1   14   14   VAL   HA     H   1    4.194     0.040   .   1   .   .   .   .   14   VAL   HA     .   6857   1    
     143   .   1   1   14   14   VAL   HB     H   1    2.068     0.003   .   1   .   .   .   .   14   VAL   HB     .   6857   1    
     144   .   1   1   14   14   VAL   HG11   H   1    0.828     0.034   .   2   .   .   .   .   14   VAL   HG1    .   6857   1    
     145   .   1   1   14   14   VAL   HG12   H   1    0.828     0.034   .   2   .   .   .   .   14   VAL   HG1    .   6857   1    
     146   .   1   1   14   14   VAL   HG13   H   1    0.828     0.034   .   2   .   .   .   .   14   VAL   HG1    .   6857   1    
     147   .   1   1   14   14   VAL   HG21   H   1    0.938     0.010   .   2   .   .   .   .   14   VAL   HG2    .   6857   1    
     148   .   1   1   14   14   VAL   HG22   H   1    0.938     0.010   .   2   .   .   .   .   14   VAL   HG2    .   6857   1    
     149   .   1   1   14   14   VAL   HG23   H   1    0.938     0.010   .   2   .   .   .   .   14   VAL   HG2    .   6857   1    
     150   .   1   1   14   14   VAL   CA     C   13   62.304    0.001   .   1   .   .   .   .   14   VAL   CA     .   6857   1    
     151   .   1   1   14   14   VAL   CB     C   13   32.880    0.001   .   1   .   .   .   .   14   VAL   CB     .   6857   1    
     152   .   1   1   14   14   VAL   CG1    C   13   21.157    0.037   .   1   .   .   .   .   14   VAL   CG1    .   6857   1    
     153   .   1   1   15   15   THR   H      H   1    8.301     0.019   .   1   .   .   .   .   15   THR   H      .   6857   1    
     154   .   1   1   15   15   THR   HA     H   1    4.625     0.008   .   1   .   .   .   .   15   THR   HA     .   6857   1    
     155   .   1   1   15   15   THR   HB     H   1    4.162     0.008   .   1   .   .   .   .   15   THR   HB     .   6857   1    
     156   .   1   1   15   15   THR   HG21   H   1    1.278     0.006   .   1   .   .   .   .   15   THR   HG2    .   6857   1    
     157   .   1   1   15   15   THR   HG22   H   1    1.278     0.006   .   1   .   .   .   .   15   THR   HG2    .   6857   1    
     158   .   1   1   15   15   THR   HG23   H   1    1.278     0.006   .   1   .   .   .   .   15   THR   HG2    .   6857   1    
     159   .   1   1   15   15   THR   CA     C   13   59.860    0.001   .   1   .   .   .   .   15   THR   CA     .   6857   1    
     160   .   1   1   15   15   THR   CB     C   13   69.845    0.001   .   1   .   .   .   .   15   THR   CB     .   6857   1    
     161   .   1   1   15   15   THR   CG2    C   13   21.520    0.001   .   1   .   .   .   .   15   THR   CG2    .   6857   1    
     162   .   1   1   16   16   PRO   HA     H   1    4.461     0.005   .   1   .   .   .   .   16   PRO   HA     .   6857   1    
     163   .   1   1   16   16   PRO   HG2    H   1    2.083     0.004   .   1   .   .   .   .   16   PRO   HG2    .   6857   1    
     164   .   1   1   16   16   PRO   HG3    H   1    1.961     0.003   .   1   .   .   .   .   16   PRO   HG3    .   6857   1    
     165   .   1   1   16   16   PRO   HD2    H   1    3.911     0.004   .   1   .   .   .   .   16   PRO   HD2    .   6857   1    
     166   .   1   1   16   16   PRO   HD3    H   1    3.762     0.005   .   1   .   .   .   .   16   PRO   HD3    .   6857   1    
     167   .   1   1   16   16   PRO   CA     C   13   63.261    0.001   .   1   .   .   .   .   16   PRO   CA     .   6857   1    
     168   .   1   1   16   16   PRO   CB     C   13   32.357    0.001   .   1   .   .   .   .   16   PRO   CB     .   6857   1    
     169   .   1   1   16   16   PRO   CG     C   13   27.665    0.001   .   1   .   .   .   .   16   PRO   CG     .   6857   1    
     170   .   1   1   16   16   PRO   CD     C   13   51.273    0.001   .   1   .   .   .   .   16   PRO   CD     .   6857   1    
     171   .   1   1   17   17   ARG   H      H   1    8.486     0.018   .   1   .   .   .   .   17   ARG   H      .   6857   1    
     172   .   1   1   17   17   ARG   HA     H   1    4.442     0.009   .   1   .   .   .   .   17   ARG   HA     .   6857   1    
     173   .   1   1   17   17   ARG   HB2    H   1    1.934     0.003   .   1   .   .   .   .   17   ARG   HB2    .   6857   1    
     174   .   1   1   17   17   ARG   HB3    H   1    1.934     0.003   .   1   .   .   .   .   17   ARG   HB3    .   6857   1    
     175   .   1   1   17   17   ARG   HG2    H   1    1.843     0.006   .   1   .   .   .   .   17   ARG   HG2    .   6857   1    
     176   .   1   1   17   17   ARG   HG3    H   1    1.743     0.003   .   1   .   .   .   .   17   ARG   HG3    .   6857   1    
     177   .   1   1   17   17   ARG   HE     H   1    7.199     0.009   .   1   .   .   .   .   17   ARG   HE     .   6857   1    
     178   .   1   1   17   17   ARG   CA     C   13   56.146    0.001   .   1   .   .   .   .   17   ARG   CA     .   6857   1    
     179   .   1   1   17   17   ARG   CB     C   13   32.393    0.001   .   1   .   .   .   .   17   ARG   CB     .   6857   1    
     180   .   1   1   17   17   ARG   CG     C   13   30.945    0.001   .   1   .   .   .   .   17   ARG   CG     .   6857   1    
     181   .   1   1   17   17   ARG   CD     C   13   43.441    0.001   .   1   .   .   .   .   17   ARG   CD     .   6857   1    
     182   .   1   1   18   18   THR   H      H   1    8.178     0.016   .   1   .   .   .   .   18   THR   H      .   6857   1    
     183   .   1   1   18   18   THR   HA     H   1    4.485     0.004   .   1   .   .   .   .   18   THR   HA     .   6857   1    
     184   .   1   1   18   18   THR   HB     H   1    4.426     0.003   .   1   .   .   .   .   18   THR   HB     .   6857   1    
     185   .   1   1   18   18   THR   HG21   H   1    1.221     0.002   .   1   .   .   .   .   18   THR   HG2    .   6857   1    
     186   .   1   1   18   18   THR   HG22   H   1    1.221     0.002   .   1   .   .   .   .   18   THR   HG2    .   6857   1    
     187   .   1   1   18   18   THR   HG23   H   1    1.221     0.002   .   1   .   .   .   .   18   THR   HG2    .   6857   1    
     188   .   1   1   18   18   THR   CA     C   13   61.032    0.001   .   1   .   .   .   .   18   THR   CA     .   6857   1    
     189   .   1   1   18   18   THR   CB     C   13   70.128    0.001   .   1   .   .   .   .   18   THR   CB     .   6857   1    
     190   .   1   1   18   18   THR   CG2    C   13   21.702    0.001   .   1   .   .   .   .   18   THR   CG2    .   6857   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_chem_shift_list_2
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_list_2
   _Assigned_chem_shift_list.Entry_ID                     6857
   _Assigned_chem_shift_list.ID                           2
   _Assigned_chem_shift_list.Sample_condition_list_ID     2
   _Assigned_chem_shift_list.Sample_condition_list_label  $conditions_2
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_referencing
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

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

     1   '2D-TOCSY (using DIPSI-2)'          2   $sample_2   isotropic   6857   2    
     3   '1H-13C HSQC (natural abundance)'   2   $sample_2   isotropic   6857   2    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     2   $software_2   .   .   6857   2    

   stop_

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

     1     .   1   1   1    1    GLN   H      H   1    8.038   0.001   .   1   .   .   .   .   1    GLN   H      .   6857   2    
     2     .   1   1   1    1    GLN   HA     H   1    4.443   0.13    .   1   .   .   .   .   1    GLN   HA     .   6857   2    
     3     .   1   1   1    1    GLN   HB2    H   1    2.312   0.021   .   1   .   .   .   .   1    GLN   HB2    .   6857   2    
     4     .   1   1   1    1    GLN   HB3    H   1    2.312   0.001   .   1   .   .   .   .   1    GLN   HB3    .   6857   2    
     5     .   1   1   1    1    GLN   HG2    H   1    2.766   0.009   .   1   .   .   .   .   1    GLN   HG2    .   6857   2    
     6     .   1   1   1    1    GLN   HG3    H   1    2.645   0.002   .   1   .   .   .   .   1    GLN   HG3    .   6857   2    
     7     .   1   1   1    1    GLN   CA     C   13   59.2    0.1     .   1   .   .   .   .   1    GLN   CA     .   6857   2    
     8     .   1   1   2    2    ASP   H      H   1    8.686   0.003   .   1   .   .   .   .   2    ASP   H      .   6857   2    
     9     .   1   1   2    2    ASP   HA     H   1    4.932   0.009   .   1   .   .   .   .   2    ASP   HA     .   6857   2    
     10    .   1   1   2    2    ASP   HB2    H   1    3.092   0.001   .   1   .   .   .   .   2    ASP   HB2    .   6857   2    
     11    .   1   1   2    2    ASP   HB3    H   1    3.092   0.001   .   1   .   .   .   .   2    ASP   HB3    .   6857   2    
     12    .   1   1   2    2    ASP   CA     C   13   52.5    0.1     .   1   .   .   .   .   2    ASP   CA     .   6857   2    
     13    .   1   1   3    3    GLU   H      H   1    8.56    0.001   .   1   .   .   .   .   3    GLU   H      .   6857   2    
     14    .   1   1   3    3    GLU   HA     H   1    4.626   0.002   .   1   .   .   .   .   3    GLU   HA     .   6857   2    
     15    .   1   1   3    3    GLU   HB2    H   1    2.312   0.002   .   1   .   .   .   .   3    GLU   HB2    .   6857   2    
     16    .   1   1   3    3    GLU   HB3    H   1    2.163   0.013   .   1   .   .   .   .   3    GLU   HB3    .   6857   2    
     17    .   1   1   3    3    GLU   HG2    H   1    2.657   0.006   .   1   .   .   .   .   3    GLU   HG2    .   6857   2    
     18    .   1   1   3    3    GLU   HG3    H   1    2.651   0.001   .   1   .   .   .   .   3    GLU   HG3    .   6857   2    
     19    .   1   1   3    3    GLU   CA     C   13   55.2    0.1     .   1   .   .   .   .   3    GLU   CA     .   6857   2    
     20    .   1   1   4    4    ASN   H      H   1    8.378   0.001   .   1   .   .   .   .   4    ASN   H      .   6857   2    
     21    .   1   1   4    4    ASN   HA     H   1    5.134   0.006   .   1   .   .   .   .   4    ASN   HA     .   6857   2    
     22    .   1   1   4    4    ASN   HB2    H   1    3.116   0.003   .   1   .   .   .   .   4    ASN   HB2    .   6857   2    
     23    .   1   1   4    4    ASN   HB3    H   1    3.122   0.003   .   1   .   .   .   .   4    ASN   HB3    .   6857   2    
     24    .   1   1   4    4    ASN   HD21   H   1    6.798   0.001   .   1   .   .   .   .   4    ASN   HD21   .   6857   2    
     25    .   1   1   4    4    ASN   HD22   H   1    7.95    0.001   .   1   .   .   .   .   4    ASN   HD22   .   6857   2    
     26    .   1   1   4    4    ASN   CA     C   13   51.2    0.1     .   1   .   .   .   .   4    ASN   CA     .   6857   2    
     27    .   1   1   5    5    PRO   HA     H   1    4.597   0.015   .   1   .   .   .   .   5    PRO   HA     .   6857   2    
     28    .   1   1   5    5    PRO   HB2    H   1    2.621   0.007   .   1   .   .   .   .   5    PRO   HB2    .   6857   2    
     29    .   1   1   5    5    PRO   HB3    H   1    2.188   0.005   .   1   .   .   .   .   5    PRO   HB3    .   6857   2    
     30    .   1   1   5    5    PRO   HG2    H   1    2.306   0.003   .   1   .   .   .   .   5    PRO   HG2    .   6857   2    
     31    .   1   1   5    5    PRO   HG3    H   1    2.284   0.001   .   1   .   .   .   .   5    PRO   HG3    .   6857   2    
     32    .   1   1   5    5    PRO   HD2    H   1    4.038   0.008   .   1   .   .   .   .   5    PRO   HD2    .   6857   2    
     33    .   1   1   5    5    PRO   HD3    H   1    4.15    0.004   .   1   .   .   .   .   5    PRO   HD3    .   6857   2    
     34    .   1   1   5    5    PRO   CA     C   13   64.3    0.1     .   1   .   .   .   .   5    PRO   CA     .   6857   2    
     35    .   1   1   6    6    VAL   H      H   1    8.11    0.001   .   1   .   .   .   .   6    VAL   H      .   6857   2    
     36    .   1   1   6    6    VAL   HA     H   1    4.018   0.006   .   1   .   .   .   .   6    VAL   HA     .   6857   2    
     37    .   1   1   6    6    VAL   HB     H   1    2.436   0.001   .   1   .   .   .   .   6    VAL   HB     .   6857   2    
     38    .   1   1   6    6    VAL   HG11   H   1    1.224   0.005   .   2   .   .   .   .   6    VAL   HG1    .   6857   2    
     39    .   1   1   6    6    VAL   HG12   H   1    1.224   0.005   .   2   .   .   .   .   6    VAL   HG1    .   6857   2    
     40    .   1   1   6    6    VAL   HG13   H   1    1.224   0.005   .   2   .   .   .   .   6    VAL   HG1    .   6857   2    
     41    .   1   1   6    6    VAL   HG21   H   1    1.238   0.005   .   2   .   .   .   .   6    VAL   HG2    .   6857   2    
     42    .   1   1   6    6    VAL   HG22   H   1    1.238   0.005   .   2   .   .   .   .   6    VAL   HG2    .   6857   2    
     43    .   1   1   6    6    VAL   HG23   H   1    1.238   0.005   .   2   .   .   .   .   6    VAL   HG2    .   6857   2    
     44    .   1   1   6    6    VAL   CA     C   13   64.8    0.1     .   1   .   .   .   .   6    VAL   CA     .   6857   2    
     45    .   1   1   7    7    VAL   H      H   1    7.8     0.001   .   1   .   .   .   .   7    VAL   H      .   6857   2    
     46    .   1   1   7    7    VAL   HA     H   1    3.975   0.011   .   1   .   .   .   .   7    VAL   HA     .   6857   2    
     47    .   1   1   7    7    VAL   HB     H   1    2.296   0.002   .   1   .   .   .   .   7    VAL   HB     .   6857   2    
     48    .   1   1   7    7    VAL   HG11   H   1    1.241   0.008   .   2   .   .   .   .   7    VAL   HG1    .   6857   2    
     49    .   1   1   7    7    VAL   HG12   H   1    1.241   0.008   .   2   .   .   .   .   7    VAL   HG1    .   6857   2    
     50    .   1   1   7    7    VAL   HG13   H   1    1.241   0.008   .   2   .   .   .   .   7    VAL   HG1    .   6857   2    
     51    .   1   1   7    7    VAL   HG21   H   1    1.189   0.013   .   2   .   .   .   .   7    VAL   HG2    .   6857   2    
     52    .   1   1   7    7    VAL   HG22   H   1    1.189   0.013   .   2   .   .   .   .   7    VAL   HG2    .   6857   2    
     53    .   1   1   7    7    VAL   HG23   H   1    1.189   0.013   .   2   .   .   .   .   7    VAL   HG2    .   6857   2    
     54    .   1   1   7    7    VAL   CA     C   13   64.6    0.1     .   1   .   .   .   .   7    VAL   CA     .   6857   2    
     55    .   1   1   8    8    HIS   H      H   1    8.299   0.002   .   1   .   .   .   .   8    HIS   H      .   6857   2    
     56    .   1   1   8    8    HIS   HA     H   1    4.458   0.002   .   1   .   .   .   .   8    HIS   HA     .   6857   2    
     57    .   1   1   8    8    HIS   HB2    H   1    3.479   0.011   .   1   .   .   .   .   8    HIS   HB2    .   6857   2    
     58    .   1   1   8    8    HIS   HB3    H   1    3.685   0.001   .   1   .   .   .   .   8    HIS   HB3    .   6857   2    
     59    .   1   1   8    8    HIS   HD1    H   1    7.471   0.002   .   1   .   .   .   .   8    HIS   HD1    .   6857   2    
     60    .   1   1   8    8    HIS   HE1    H   1    8.825   0.001   .   1   .   .   .   .   8    HIS   HE1    .   6857   2    
     61    .   1   1   8    8    HIS   HE2    H   1    8.524   0.001   .   1   .   .   .   .   8    HIS   HE2    .   6857   2    
     62    .   1   1   8    8    HIS   CA     C   13   58.3    0.1     .   1   .   .   .   .   8    HIS   CA     .   6857   2    
     63    .   1   1   9    9    PHE   H      H   1    8.304   0.005   .   1   .   .   .   .   9    PHE   H      .   6857   2    
     64    .   1   1   9    9    PHE   HA     H   1    4.455   0.007   .   1   .   .   .   .   9    PHE   HA     .   6857   2    
     65    .   1   1   9    9    PHE   HB2    H   1    3.406   0.008   .   1   .   .   .   .   9    PHE   HB2    .   6857   2    
     66    .   1   1   9    9    PHE   HB3    H   1    3.448   0.009   .   1   .   .   .   .   9    PHE   HB3    .   6857   2    
     67    .   1   1   9    9    PHE   HD1    H   1    7.112   0.001   .   3   .   .   .   .   9    PHE   HD1    .   6857   2    
     68    .   1   1   9    9    PHE   HD2    H   1    7.11    0.001   .   3   .   .   .   .   9    PHE   HD2    .   6857   2    
     69    .   1   1   9    9    PHE   HE1    H   1    7.036   0.002   .   3   .   .   .   .   9    PHE   HE1    .   6857   2    
     70    .   1   1   9    9    PHE   HE2    H   1    7.03    0.001   .   3   .   .   .   .   9    PHE   HE2    .   6857   2    
     71    .   1   1   9    9    PHE   CA     C   13   60.2    0.1     .   1   .   .   .   .   9    PHE   CA     .   6857   2    
     72    .   1   1   10   10   PHE   H      H   1    8.524   0.001   .   1   .   .   .   .   10   PHE   H      .   6857   2    
     73    .   1   1   10   10   PHE   HA     H   1    4.369   0.01    .   1   .   .   .   .   10   PHE   HA     .   6857   2    
     74    .   1   1   10   10   PHE   HB2    H   1    3.355   0.011   .   1   .   .   .   .   10   PHE   HB2    .   6857   2    
     75    .   1   1   10   10   PHE   HB3    H   1    3.315   0.01    .   1   .   .   .   .   10   PHE   HB3    .   6857   2    
     76    .   1   1   10   10   PHE   HD1    H   1    7.476   0.002   .   3   .   .   .   .   10   PHE   HD1    .   6857   2    
     77    .   1   1   10   10   PHE   HD2    H   1    7.472   0.001   .   3   .   .   .   .   10   PHE   HD2    .   6857   2    
     78    .   1   1   10   10   PHE   HE1    H   1    7.191   0.001   .   3   .   .   .   .   10   PHE   HE1    .   6857   2    
     79    .   1   1   10   10   PHE   HE2    H   1    7.179   0.01    .   3   .   .   .   .   10   PHE   HE2    .   6857   2    
     80    .   1   1   10   10   PHE   CA     C   13   60.7    0.1     .   1   .   .   .   .   10   PHE   CA     .   6857   2    
     81    .   1   1   11   11   LYS   H      H   1    8.691   0.001   .   1   .   .   .   .   11   LYS   H      .   6857   2    
     82    .   1   1   11   11   LYS   HA     H   1    4.24    0.009   .   1   .   .   .   .   11   LYS   HA     .   6857   2    
     83    .   1   1   11   11   LYS   HB2    H   1    2.08    0.003   .   1   .   .   .   .   11   LYS   HB2    .   6857   2    
     84    .   1   1   11   11   LYS   HB3    H   1    2.06    0.007   .   1   .   .   .   .   11   LYS   HB3    .   6857   2    
     85    .   1   1   11   11   LYS   HG2    H   1    1.84    0.018   .   1   .   .   .   .   11   LYS   HG2    .   6857   2    
     86    .   1   1   11   11   LYS   HG3    H   1    1.765   0.001   .   1   .   .   .   .   11   LYS   HG3    .   6857   2    
     87    .   1   1   11   11   LYS   HD2    H   1    1.62    0.001   .   1   .   .   .   .   11   LYS   HD2    .   6857   2    
     88    .   1   1   11   11   LYS   HD3    H   1    1.674   0.017   .   1   .   .   .   .   11   LYS   HD3    .   6857   2    
     89    .   1   1   11   11   LYS   HE2    H   1    3.18    0.001   .   1   .   .   .   .   11   LYS   HE2    .   6857   2    
     90    .   1   1   11   11   LYS   HE3    H   1    3.165   0.005   .   1   .   .   .   .   11   LYS   HE3    .   6857   2    
     91    .   1   1   11   11   LYS   HZ1    H   1    7.823   0.001   .   1   .   .   .   .   11   LYS   HZ     .   6857   2    
     92    .   1   1   11   11   LYS   HZ2    H   1    7.823   0.001   .   1   .   .   .   .   11   LYS   HZ     .   6857   2    
     93    .   1   1   11   11   LYS   HZ3    H   1    7.823   0.001   .   1   .   .   .   .   11   LYS   HZ     .   6857   2    
     94    .   1   1   11   11   LYS   CA     C   13   57.5    0.1     .   1   .   .   .   .   11   LYS   CA     .   6857   2    
     95    .   1   1   12   12   ASN   H      H   1    7.993   0.001   .   1   .   .   .   .   12   ASN   H      .   6857   2    
     96    .   1   1   12   12   ASN   HA     H   1    4.771   0.006   .   1   .   .   .   .   12   ASN   HA     .   6857   2    
     97    .   1   1   12   12   ASN   HB2    H   1    2.914   0.001   .   1   .   .   .   .   12   ASN   HB2    .   6857   2    
     98    .   1   1   12   12   ASN   HB3    H   1    2.924   0.002   .   1   .   .   .   .   12   ASN   HB3    .   6857   2    
     99    .   1   1   12   12   ASN   HD21   H   1    7.571   0.001   .   1   .   .   .   .   12   ASN   HD21   .   6857   2    
     100   .   1   1   12   12   ASN   HD22   H   1    6.919   0.002   .   1   .   .   .   .   12   ASN   HD22   .   6857   2    
     101   .   1   1   12   12   ASN   CA     C   13   53.7    0.1     .   1   .   .   .   .   12   ASN   CA     .   6857   2    
     102   .   1   1   13   13   ILE   H      H   1    7.829   0.002   .   1   .   .   .   .   13   ILE   H      .   6857   2    
     103   .   1   1   13   13   ILE   HA     H   1    4.247   0.004   .   1   .   .   .   .   13   ILE   HA     .   6857   2    
     104   .   1   1   13   13   ILE   HB     H   1    2.034   0.002   .   1   .   .   .   .   13   ILE   HB     .   6857   2    
     105   .   1   1   13   13   ILE   HG12   H   1    1.267   0.007   .   1   .   .   .   .   13   ILE   HG12   .   6857   2    
     106   .   1   1   13   13   ILE   HG13   H   1    0.979   0.03    .   1   .   .   .   .   13   ILE   HG13   .   6857   2    
     107   .   1   1   13   13   ILE   HG21   H   1    1.557   0.011   .   1   .   .   .   .   13   ILE   HG2    .   6857   2    
     108   .   1   1   13   13   ILE   HG22   H   1    1.557   0.011   .   1   .   .   .   .   13   ILE   HG2    .   6857   2    
     109   .   1   1   13   13   ILE   HG23   H   1    1.557   0.011   .   1   .   .   .   .   13   ILE   HG2    .   6857   2    
     110   .   1   1   13   13   ILE   HD11   H   1    0.893   0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   2    
     111   .   1   1   13   13   ILE   HD12   H   1    0.893   0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   2    
     112   .   1   1   13   13   ILE   HD13   H   1    0.893   0.007   .   1   .   .   .   .   13   ILE   HD1    .   6857   2    
     113   .   1   1   13   13   ILE   CA     C   13   61.7    0.1     .   1   .   .   .   .   13   ILE   CA     .   6857   2    
     114   .   1   1   14   14   VAL   H      H   1    7.833   0.001   .   1   .   .   .   .   14   VAL   H      .   6857   2    
     115   .   1   1   14   14   VAL   HA     H   1    4.304   0.008   .   1   .   .   .   .   14   VAL   HA     .   6857   2    
     116   .   1   1   14   14   VAL   HB     H   1    2.326   0.003   .   1   .   .   .   .   14   VAL   HB     .   6857   2    
     117   .   1   1   14   14   VAL   HG11   H   1    1.044   0.008   .   2   .   .   .   .   14   VAL   HG1    .   6857   2    
     118   .   1   1   14   14   VAL   HG12   H   1    1.044   0.008   .   2   .   .   .   .   14   VAL   HG1    .   6857   2    
     119   .   1   1   14   14   VAL   HG13   H   1    1.044   0.008   .   2   .   .   .   .   14   VAL   HG1    .   6857   2    
     120   .   1   1   14   14   VAL   HG21   H   1    1.065   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   2    
     121   .   1   1   14   14   VAL   HG22   H   1    1.065   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   2    
     122   .   1   1   14   14   VAL   HG23   H   1    1.065   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   2    
     123   .   1   1   14   14   VAL   CA     C   13   62      0.1     .   1   .   .   .   .   14   VAL   CA     .   6857   2    
     124   .   1   1   15   15   THR   H      H   1    7.905   0.012   .   1   .   .   .   .   15   THR   H      .   6857   2    
     125   .   1   1   15   15   THR   HA     H   1    4.743   0.003   .   1   .   .   .   .   15   THR   HA     .   6857   2    
     126   .   1   1   15   15   THR   HB     H   1    4.417   0.008   .   1   .   .   .   .   15   THR   HB     .   6857   2    
     127   .   1   1   15   15   THR   HG21   H   1    1.456   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   2    
     128   .   1   1   15   15   THR   HG22   H   1    1.456   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   2    
     129   .   1   1   15   15   THR   HG23   H   1    1.456   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   2    
     130   .   1   1   15   15   THR   CA     C   13   59.8    0.1     .   1   .   .   .   .   15   THR   CA     .   6857   2    
     131   .   1   1   16   16   PRO   HA     H   1    4.653   0.003   .   1   .   .   .   .   16   PRO   HA     .   6857   2    
     132   .   1   1   16   16   PRO   HB2    H   1    2.532   0.002   .   1   .   .   .   .   16   PRO   HB2    .   6857   2    
     133   .   1   1   16   16   PRO   HB3    H   1    2.139   0.001   .   1   .   .   .   .   16   PRO   HB3    .   6857   2    
     134   .   1   1   16   16   PRO   HG2    H   1    2.242   0.001   .   1   .   .   .   .   16   PRO   HG2    .   6857   2    
     135   .   1   1   16   16   PRO   HG3    H   1    2.217   0.003   .   1   .   .   .   .   16   PRO   HG3    .   6857   2    
     136   .   1   1   16   16   PRO   HD2    H   1    4.068   0.008   .   1   .   .   .   .   16   PRO   HD2    .   6857   2    
     137   .   1   1   16   16   PRO   HD3    H   1    3.873   0.004   .   1   .   .   .   .   16   PRO   HD3    .   6857   2    
     138   .   1   1   16   16   PRO   CA     C   13   62.7    0.1     .   1   .   .   .   .   16   PRO   CA     .   6857   2    
     139   .   1   1   17   17   ARG   H      H   1    8.437   0.014   .   1   .   .   .   .   17   ARG   H      .   6857   2    
     140   .   1   1   17   17   ARG   HA     H   1    4.663   0.004   .   1   .   .   .   .   17   ARG   HA     .   6857   2    
     141   .   1   1   17   17   ARG   HB2    H   1    2.157   0.004   .   1   .   .   .   .   17   ARG   HB2    .   6857   2    
     142   .   1   1   17   17   ARG   HB3    H   1    2.001   0.003   .   1   .   .   .   .   17   ARG   HB3    .   6857   2    
     143   .   1   1   17   17   ARG   HG2    H   1    1.944   0.007   .   1   .   .   .   .   17   ARG   HG2    .   6857   2    
     144   .   1   1   17   17   ARG   HG3    H   1    1.91    0.001   .   1   .   .   .   .   17   ARG   HG3    .   6857   2    
     145   .   1   1   17   17   ARG   HD2    H   1    3.441   0.008   .   1   .   .   .   .   17   ARG   HD2    .   6857   2    
     146   .   1   1   17   17   ARG   HD3    H   1    3.43    0.001   .   1   .   .   .   .   17   ARG   HD3    .   6857   2    
     147   .   1   1   17   17   ARG   HE     H   1    7.418   0.001   .   1   .   .   .   .   17   ARG   HE     .   6857   2    
     148   .   1   1   17   17   ARG   CA     C   13   55.2    0.1     .   1   .   .   .   .   17   ARG   CA     .   6857   2    
     149   .   1   1   18   18   THR   H      H   1    8.198   0.008   .   1   .   .   .   .   18   THR   H      .   6857   2    
     150   .   1   1   18   18   THR   HA     H   1    4.684   0.001   .   1   .   .   .   .   18   THR   HA     .   6857   2    
     151   .   1   1   18   18   THR   HB     H   1    4.63    0.001   .   1   .   .   .   .   18   THR   HB     .   6857   2    
     152   .   1   1   18   18   THR   HG21   H   1    1.419   0.008   .   1   .   .   .   .   18   THR   HG2    .   6857   2    
     153   .   1   1   18   18   THR   HG22   H   1    1.419   0.008   .   1   .   .   .   .   18   THR   HG2    .   6857   2    
     154   .   1   1   18   18   THR   HG23   H   1    1.419   0.008   .   1   .   .   .   .   18   THR   HG2    .   6857   2    
     155   .   1   1   18   18   THR   CA     C   13   59.9    0.1     .   1   .   .   .   .   18   THR   CA     .   6857   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_chem_shift_list_3
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_list_3
   _Assigned_chem_shift_list.Entry_ID                     6857
   _Assigned_chem_shift_list.ID                           3
   _Assigned_chem_shift_list.Sample_condition_list_ID     3
   _Assigned_chem_shift_list.Sample_condition_list_label  $conditions_3
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_referencing
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

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

     1   '2D-TOCSY (using DIPSI-2)'   1   $sample_1   isotropic   6857   3    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     2   $software_2   .   .   6857   3    

   stop_

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

     1     .   1   1   1    1    GLN   H      H   1   8.396   0.001   .   1   .   .   .   .   1    GLN   H      .   6857   3    
     2     .   1   1   1    1    GLN   HA     H   1   4.341   0.001   .   1   .   .   .   .   1    GLN   HA     .   6857   3    
     3     .   1   1   1    1    GLN   HB2    H   1   1.906   0.001   .   1   .   .   .   .   1    GLN   HB2    .   6857   3    
     4     .   1   1   1    1    GLN   HB3    H   1   1.984   0.016   .   1   .   .   .   .   1    GLN   HB3    .   6857   3    
     5     .   1   1   1    1    GLN   HG2    H   1   2.26    0.003   .   1   .   .   .   .   1    GLN   HG2    .   6857   3    
     6     .   1   1   1    1    GLN   HG3    H   1   2.26    0.003   .   1   .   .   .   .   1    GLN   HG3    .   6857   3    
     7     .   1   1   2    2    ASP   H      H   1   8.797   0.007   .   1   .   .   .   .   2    ASP   H      .   6857   3    
     8     .   1   1   2    2    ASP   HA     H   1   4.909   0.005   .   1   .   .   .   .   2    ASP   HA     .   6857   3    
     9     .   1   1   2    2    ASP   HB2    H   1   2.786   0.004   .   1   .   .   .   .   2    ASP   HB2    .   6857   3    
     10    .   1   1   2    2    ASP   HB3    H   1   2.976   0.071   .   1   .   .   .   .   2    ASP   HB3    .   6857   3    
     11    .   1   1   3    3    GLU   H      H   1   8.344   0.005   .   1   .   .   .   .   3    GLU   H      .   6857   3    
     12    .   1   1   3    3    GLU   HA     H   1   4.335   0.009   .   1   .   .   .   .   3    GLU   HA     .   6857   3    
     13    .   1   1   3    3    GLU   HB2    H   1   1.906   0.014   .   1   .   .   .   .   3    GLU   HB2    .   6857   3    
     14    .   1   1   3    3    GLU   HB3    H   1   1.972   0.017   .   1   .   .   .   .   3    GLU   HB3    .   6857   3    
     15    .   1   1   3    3    GLU   HG2    H   1   2.243   0.029   .   1   .   .   .   .   3    GLU   HG2    .   6857   3    
     16    .   1   1   3    3    GLU   HG3    H   1   2.243   0.029   .   1   .   .   .   .   3    GLU   HG3    .   6857   3    
     17    .   1   1   4    4    ASN   H      H   1   8.364   0.003   .   1   .   .   .   .   4    ASN   H      .   6857   3    
     18    .   1   1   4    4    ASN   HA     H   1   4.587   0.004   .   1   .   .   .   .   4    ASN   HA     .   6857   3    
     19    .   1   1   4    4    ASN   HB2    H   1   2.553   0.004   .   1   .   .   .   .   4    ASN   HB2    .   6857   3    
     20    .   1   1   4    4    ASN   HB3    H   1   2.662   0.005   .   1   .   .   .   .   4    ASN   HB3    .   6857   3    
     21    .   1   1   5    5    PRO   HA     H   1   4.434   0.005   .   1   .   .   .   .   5    PRO   HA     .   6857   3    
     22    .   1   1   5    5    PRO   HB2    H   1   1.903   0.006   .   1   .   .   .   .   5    PRO   HB2    .   6857   3    
     23    .   1   1   5    5    PRO   HB3    H   1   2.503   0.006   .   1   .   .   .   .   5    PRO   HB3    .   6857   3    
     24    .   1   1   5    5    PRO   HG2    H   1   2.057   0.006   .   1   .   .   .   .   5    PRO   HG2    .   6857   3    
     25    .   1   1   5    5    PRO   HG3    H   1   2.175   0.03    .   1   .   .   .   .   5    PRO   HG3    .   6857   3    
     26    .   1   1   5    5    PRO   HD2    H   1   3.815   0.009   .   1   .   .   .   .   5    PRO   HD2    .   6857   3    
     27    .   1   1   5    5    PRO   HD3    H   1   3.999   0.006   .   1   .   .   .   .   5    PRO   HD3    .   6857   3    
     28    .   1   1   6    6    VAL   H      H   1   8.262   0.004   .   1   .   .   .   .   6    VAL   H      .   6857   3    
     29    .   1   1   6    6    VAL   HA     H   1   3.773   0.004   .   1   .   .   .   .   6    VAL   HA     .   6857   3    
     30    .   1   1   6    6    VAL   HB     H   1   2.304   0.004   .   1   .   .   .   .   6    VAL   HB     .   6857   3    
     31    .   1   1   6    6    VAL   HG11   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG1    .   6857   3    
     32    .   1   1   6    6    VAL   HG12   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG1    .   6857   3    
     33    .   1   1   6    6    VAL   HG13   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG1    .   6857   3    
     34    .   1   1   6    6    VAL   HG21   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG2    .   6857   3    
     35    .   1   1   6    6    VAL   HG22   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG2    .   6857   3    
     36    .   1   1   6    6    VAL   HG23   H   1   1.062   0.011   .   1   .   .   .   .   6    VAL   HG2    .   6857   3    
     37    .   1   1   7    7    VAL   H      H   1   7.533   0.002   .   1   .   .   .   .   7    VAL   H      .   6857   3    
     38    .   1   1   7    7    VAL   HA     H   1   3.646   0.011   .   1   .   .   .   .   7    VAL   HA     .   6857   3    
     39    .   1   1   7    7    VAL   HB     H   1   2.259   0.01    .   1   .   .   .   .   7    VAL   HB     .   6857   3    
     40    .   1   1   7    7    VAL   HG11   H   1   1.026   0.007   .   2   .   .   .   .   7    VAL   HG1    .   6857   3    
     41    .   1   1   7    7    VAL   HG12   H   1   1.026   0.007   .   2   .   .   .   .   7    VAL   HG1    .   6857   3    
     42    .   1   1   7    7    VAL   HG13   H   1   1.026   0.007   .   2   .   .   .   .   7    VAL   HG1    .   6857   3    
     43    .   1   1   7    7    VAL   HG21   H   1   1.082   0.006   .   2   .   .   .   .   7    VAL   HG2    .   6857   3    
     44    .   1   1   7    7    VAL   HG22   H   1   1.082   0.006   .   2   .   .   .   .   7    VAL   HG2    .   6857   3    
     45    .   1   1   7    7    VAL   HG23   H   1   1.082   0.006   .   2   .   .   .   .   7    VAL   HG2    .   6857   3    
     46    .   1   1   8    8    HIS   H      H   1   7.95    0.002   .   1   .   .   .   .   8    HIS   H      .   6857   3    
     47    .   1   1   8    8    HIS   HA     H   1   4.04    0.005   .   1   .   .   .   .   8    HIS   HA     .   6857   3    
     48    .   1   1   8    8    HIS   HB2    H   1   3.069   0.018   .   1   .   .   .   .   8    HIS   HB2    .   6857   3    
     49    .   1   1   8    8    HIS   HB3    H   1   3.124   0.007   .   1   .   .   .   .   8    HIS   HB3    .   6857   3    
     50    .   1   1   8    8    HIS   HD1    H   1   6.909   0.005   .   1   .   .   .   .   8    HIS   HD1    .   6857   3    
     51    .   1   1   8    8    HIS   HD2    H   1   7.325   0.008   .   1   .   .   .   .   8    HIS   HD2    .   6857   3    
     52    .   1   1   8    8    HIS   HE1    H   1   6.918   0.001   .   1   .   .   .   .   8    HIS   HE1    .   6857   3    
     53    .   1   1   9    9    PHE   H      H   1   7.937   0.007   .   1   .   .   .   .   9    PHE   H      .   6857   3    
     54    .   1   1   9    9    PHE   HA     H   1   4.161   0.028   .   1   .   .   .   .   9    PHE   HA     .   6857   3    
     55    .   1   1   9    9    PHE   HB2    H   1   3.167   0.029   .   1   .   .   .   .   9    PHE   HB2    .   6857   3    
     56    .   1   1   9    9    PHE   HB3    H   1   3.255   0.028   .   1   .   .   .   .   9    PHE   HB3    .   6857   3    
     57    .   1   1   9    9    PHE   HD1    H   1   6.761   0.01    .   1   .   .   .   .   9    PHE   HD1    .   6857   3    
     58    .   1   1   9    9    PHE   HD2    H   1   6.761   0.01    .   1   .   .   .   .   9    PHE   HD2    .   6857   3    
     59    .   1   1   9    9    PHE   HE1    H   1   6.867   0.006   .   1   .   .   .   .   9    PHE   HE1    .   6857   3    
     60    .   1   1   9    9    PHE   HE2    H   1   6.867   0.006   .   1   .   .   .   .   9    PHE   HE2    .   6857   3    
     61    .   1   1   10   10   PHE   H      H   1   7.936   0.005   .   1   .   .   .   .   10   PHE   H      .   6857   3    
     62    .   1   1   10   10   PHE   HA     H   1   4.183   0.005   .   1   .   .   .   .   10   PHE   HA     .   6857   3    
     63    .   1   1   10   10   PHE   HB2    H   1   3.132   0.004   .   1   .   .   .   .   10   PHE   HB2    .   6857   3    
     64    .   1   1   10   10   PHE   HB3    H   1   3.286   0.002   .   1   .   .   .   .   10   PHE   HB3    .   6857   3    
     65    .   1   1   10   10   PHE   HD1    H   1   6.75    0.006   .   1   .   .   .   .   10   PHE   HD1    .   6857   3    
     66    .   1   1   10   10   PHE   HD2    H   1   6.75    0.006   .   1   .   .   .   .   10   PHE   HD2    .   6857   3    
     67    .   1   1   10   10   PHE   HE1    H   1   6.838   0.051   .   1   .   .   .   .   10   PHE   HE1    .   6857   3    
     68    .   1   1   10   10   PHE   HE2    H   1   6.838   0.051   .   1   .   .   .   .   10   PHE   HE2    .   6857   3    
     69    .   1   1   11   11   LYS   H      H   1   8.449   0.005   .   1   .   .   .   .   11   LYS   H      .   6857   3    
     70    .   1   1   11   11   LYS   HA     H   1   3.906   0.005   .   1   .   .   .   .   11   LYS   HA     .   6857   3    
     71    .   1   1   11   11   LYS   HB2    H   1   1.668   0.012   .   1   .   .   .   .   11   LYS   HB2    .   6857   3    
     72    .   1   1   11   11   LYS   HB3    H   1   1.818   0.005   .   1   .   .   .   .   11   LYS   HB3    .   6857   3    
     73    .   1   1   11   11   LYS   HG2    H   1   1.379   0.024   .   1   .   .   .   .   11   LYS   HG2    .   6857   3    
     74    .   1   1   11   11   LYS   HG3    H   1   1.379   0.024   .   1   .   .   .   .   11   LYS   HG3    .   6857   3    
     75    .   1   1   11   11   LYS   HD2    H   1   1.622   0.016   .   1   .   .   .   .   11   LYS   HD2    .   6857   3    
     76    .   1   1   11   11   LYS   HD3    H   1   1.622   0.016   .   1   .   .   .   .   11   LYS   HD3    .   6857   3    
     77    .   1   1   11   11   LYS   HE2    H   1   2.924   0.023   .   1   .   .   .   .   11   LYS   HE2    .   6857   3    
     78    .   1   1   11   11   LYS   HE3    H   1   2.841   0.017   .   1   .   .   .   .   11   LYS   HE3    .   6857   3    
     79    .   1   1   12   12   ASN   H      H   1   7.64    0.002   .   1   .   .   .   .   12   ASN   H      .   6857   3    
     80    .   1   1   12   12   ASN   HA     H   1   4.486   0.003   .   1   .   .   .   .   12   ASN   HA     .   6857   3    
     81    .   1   1   12   12   ASN   HB2    H   1   2.577   0.003   .   1   .   .   .   .   12   ASN   HB2    .   6857   3    
     82    .   1   1   12   12   ASN   HB3    H   1   2.656   0.005   .   1   .   .   .   .   12   ASN   HB3    .   6857   3    
     83    .   1   1   13   13   ILE   H      H   1   7.351   0.003   .   1   .   .   .   .   13   ILE   H      .   6857   3    
     84    .   1   1   13   13   ILE   HA     H   1   3.964   0.003   .   1   .   .   .   .   13   ILE   HA     .   6857   3    
     85    .   1   1   13   13   ILE   HB     H   1   1.792   0.006   .   1   .   .   .   .   13   ILE   HB     .   6857   3    
     86    .   1   1   13   13   ILE   HG12   H   1   1.065   0.005   .   1   .   .   .   .   13   ILE   HG12   .   6857   3    
     87    .   1   1   13   13   ILE   HG13   H   1   1.373   0.004   .   1   .   .   .   .   13   ILE   HG13   .   6857   3    
     88    .   1   1   13   13   ILE   HG21   H   1   0.792   0.004   .   1   .   .   .   .   13   ILE   HG2    .   6857   3    
     89    .   1   1   13   13   ILE   HG22   H   1   0.792   0.004   .   1   .   .   .   .   13   ILE   HG2    .   6857   3    
     90    .   1   1   13   13   ILE   HG23   H   1   0.792   0.004   .   1   .   .   .   .   13   ILE   HG2    .   6857   3    
     91    .   1   1   13   13   ILE   HD11   H   1   0.64    0.005   .   1   .   .   .   .   13   ILE   HD1    .   6857   3    
     92    .   1   1   13   13   ILE   HD12   H   1   0.64    0.005   .   1   .   .   .   .   13   ILE   HD1    .   6857   3    
     93    .   1   1   13   13   ILE   HD13   H   1   0.64    0.005   .   1   .   .   .   .   13   ILE   HD1    .   6857   3    
     94    .   1   1   14   14   VAL   H      H   1   7.335   0.004   .   1   .   .   .   .   14   VAL   H      .   6857   3    
     95    .   1   1   14   14   VAL   HA     H   1   4.135   0.002   .   1   .   .   .   .   14   VAL   HA     .   6857   3    
     96    .   1   1   14   14   VAL   HB     H   1   2.17    0.014   .   1   .   .   .   .   14   VAL   HB     .   6857   3    
     97    .   1   1   14   14   VAL   HG11   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG1    .   6857   3    
     98    .   1   1   14   14   VAL   HG12   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG1    .   6857   3    
     99    .   1   1   14   14   VAL   HG13   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG1    .   6857   3    
     100   .   1   1   14   14   VAL   HG21   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   3    
     101   .   1   1   14   14   VAL   HG22   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   3    
     102   .   1   1   14   14   VAL   HG23   H   1   0.896   0.007   .   2   .   .   .   .   14   VAL   HG2    .   6857   3    
     103   .   1   1   15   15   THR   H      H   1   7.694   0.002   .   1   .   .   .   .   15   THR   H      .   6857   3    
     104   .   1   1   15   15   THR   HA     H   1   4.511   0.004   .   1   .   .   .   .   15   THR   HA     .   6857   3    
     105   .   1   1   15   15   THR   HB     H   1   4.147   0.008   .   1   .   .   .   .   15   THR   HB     .   6857   3    
     106   .   1   1   15   15   THR   HG21   H   1   1.221   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   3    
     107   .   1   1   15   15   THR   HG22   H   1   1.221   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   3    
     108   .   1   1   15   15   THR   HG23   H   1   1.221   0.003   .   1   .   .   .   .   15   THR   HG2    .   6857   3    
     109   .   1   1   16   16   PRO   HA     H   1   4.458   0.004   .   1   .   .   .   .   16   PRO   HA     .   6857   3    
     110   .   1   1   16   16   PRO   HB2    H   1   1.919   0.009   .   1   .   .   .   .   16   PRO   HB2    .   6857   3    
     111   .   1   1   16   16   PRO   HB3    H   1   2.307   0.003   .   1   .   .   .   .   16   PRO   HB3    .   6857   3    
     112   .   1   1   16   16   PRO   HG2    H   1   1.957   0.013   .   1   .   .   .   .   16   PRO   HG2    .   6857   3    
     113   .   1   1   16   16   PRO   HG3    H   1   2.029   0.004   .   1   .   .   .   .   16   PRO   HG3    .   6857   3    
     114   .   1   1   16   16   PRO   HD2    H   1   3.635   0.009   .   1   .   .   .   .   16   PRO   HD2    .   6857   3    
     115   .   1   1   16   16   PRO   HD3    H   1   3.774   0.006   .   1   .   .   .   .   16   PRO   HD3    .   6857   3    
     116   .   1   1   17   17   ARG   H      H   1   8.367   0.005   .   1   .   .   .   .   17   ARG   H      .   6857   3    
     117   .   1   1   17   17   ARG   HA     H   1   4.401   0.01    .   1   .   .   .   .   17   ARG   HA     .   6857   3    
     118   .   1   1   17   17   ARG   HB2    H   1   1.788   0.018   .   1   .   .   .   .   17   ARG   HB2    .   6857   3    
     119   .   1   1   17   17   ARG   HB3    H   1   1.92    0.007   .   1   .   .   .   .   17   ARG   HB3    .   6857   3    
     120   .   1   1   17   17   ARG   HG2    H   1   1.683   0.014   .   1   .   .   .   .   17   ARG   HG2    .   6857   3    
     121   .   1   1   17   17   ARG   HG3    H   1   1.683   0.014   .   1   .   .   .   .   17   ARG   HG3    .   6857   3    
     122   .   1   1   17   17   ARG   HD2    H   1   3.215   0.004   .   1   .   .   .   .   17   ARG   HD2    .   6857   3    
     123   .   1   1   17   17   ARG   HD3    H   1   3.215   0.004   .   1   .   .   .   .   17   ARG   HD3    .   6857   3    
     124   .   1   1   17   17   ARG   HE     H   1   7.119   0.001   .   1   .   .   .   .   17   ARG   HE     .   6857   3    
     125   .   1   1   18   18   THR   H      H   1   7.663   0.003   .   1   .   .   .   .   18   THR   H      .   6857   3    
     126   .   1   1   18   18   THR   HA     H   1   4.138   0.006   .   1   .   .   .   .   18   THR   HA     .   6857   3    
     127   .   1   1   18   18   THR   HB     H   1   4.229   0.003   .   1   .   .   .   .   18   THR   HB     .   6857   3    
     128   .   1   1   18   18   THR   HG21   H   1   1.144   0.003   .   1   .   .   .   .   18   THR   HG2    .   6857   3    
     129   .   1   1   18   18   THR   HG22   H   1   1.144   0.003   .   1   .   .   .   .   18   THR   HG2    .   6857   3    
     130   .   1   1   18   18   THR   HG23   H   1   1.144   0.003   .   1   .   .   .   .   18   THR   HG2    .   6857   3    

   stop_

save_