###################################
     #  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                     7169
   _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

     .   2D_TOCSY   1   $sample_1   isotropic   7169   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   2    2    GLY   H      H   1   7.75   0.02   .   1   .   .   .   .   2    GLY   H     .   7169   1    
     2    .   1   1   2    2    GLY   HA2    H   1   4.17   0.02   .   2   .   .   .   .   2    GLY   HA2   .   7169   1    
     3    .   1   1   2    2    GLY   HA3    H   1   4.23   0.02   .   2   .   .   .   .   2    GLY   HA2   .   7169   1    
     4    .   1   1   3    3    GLY   H      H   1   8.08   0.02   .   2   .   .   .   .   3    GLY   H     .   7169   1    
     5    .   1   1   3    3    GLY   HA2    H   1   3.89   0.02   .   2   .   .   .   .   3    GLY   HA2   .   7169   1    
     6    .   1   1   3    3    GLY   HA3    H   1   3.95   0.02   .   2   .   .   .   .   3    GLY   HA2   .   7169   1    
     7    .   1   1   4    4    PHE   H      H   1   8.19   0.02   .   1   .   .   .   .   4    PHE   H     .   7169   1    
     8    .   1   1   4    4    PHE   HA     H   1   4.56   0.02   .   1   .   .   .   .   4    PHE   HA    .   7169   1    
     9    .   1   1   5    5    LEU   H      H   1   8.11   0.02   .   1   .   .   .   .   5    LEU   H     .   7169   1    
     10   .   1   1   5    5    LEU   HA     H   1   4.64   0.02   .   1   .   .   .   .   5    LEU   HA    .   7169   1    
     11   .   1   1   5    5    LEU   HD11   H   1   1.58   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   1    
     12   .   1   1   5    5    LEU   HD12   H   1   1.58   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   1    
     13   .   1   1   5    5    LEU   HD13   H   1   1.58   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   1    
     14   .   1   1   6    6    ARG   H      H   1   8.08   0.02   .   1   .   .   .   .   6    ARG   H     .   7169   1    
     15   .   1   1   6    6    ARG   HA     H   1   4.70   0.02   .   1   .   .   .   .   6    ARG   HA    .   7169   1    
     16   .   1   1   6    6    ARG   HB2    H   1   1.88   0.02   .   2   .   .   .   .   6    ARG   HB2   .   7169   1    
     17   .   1   1   6    6    ARG   HB3    H   1   1.61   0.02   .   2   .   .   .   .   6    ARG   HB3   .   7169   1    
     18   .   1   1   7    7    ARG   H      H   1   8.07   0.02   .   1   .   .   .   .   7    ARG   H     .   7169   1    
     19   .   1   1   7    7    ARG   HA     H   1   4.34   0.02   .   1   .   .   .   .   7    ARG   HA    .   7169   1    
     20   .   1   1   7    7    ARG   HB2    H   1   1.82   0.02   .   2   .   .   .   .   7    ARG   HB2   .   7169   1    
     21   .   1   1   7    7    ARG   HB3    H   1   1.68   0.02   .   2   .   .   .   .   7    ARG   HB3   .   7169   1    
     22   .   1   1   8    8    GLN   H      H   1   8.19   0.02   .   1   .   .   .   .   8    GLN   H     .   7169   1    
     23   .   1   1   8    8    GLN   HA     H   1   4.70   0.02   .   1   .   .   .   .   8    GLN   HA    .   7169   1    
     24   .   1   1   9    9    PHE   H      H   1   8.11   0.02   .   1   .   .   .   .   9    PHE   H     .   7169   1    
     25   .   1   1   9    9    PHE   HA     H   1   4.25   0.02   .   1   .   .   .   .   9    PHE   HA    .   7169   1    
     26   .   1   1   9    9    PHE   HB2    H   1   3.17   0.02   .   1   .   .   .   .   9    PHE   HB2   .   7169   1    
     27   .   1   1   9    9    PHE   HB3    H   1   3.00   0.02   .   1   .   .   .   .   9    PHE   HB3   .   7169   1    
     28   .   1   1   10   10   LYS   H      H   1   8.07   0.02   .   1   .   .   .   .   10   LYS   H     .   7169   1    
     29   .   1   1   10   10   LYS   HA     H   1   4.34   0.02   .   1   .   .   .   .   10   LYS   HA    .   7169   1    
     30   .   1   1   10   10   LYS   HB2    H   1   1.76   0.02   .   1   .   .   .   .   10   LYS   HB2   .   7169   1    
     31   .   1   1   10   10   LYS   HB3    H   1   1.69   0.02   .   1   .   .   .   .   10   LYS   HB3   .   7169   1    
     32   .   1   1   10   10   LYS   HG2    H   1   1.37   0.02   .   2   .   .   .   .   10   LYS   HG2   .   7169   1    
     33   .   1   1   11   11   VAL   H      H   1   8.17   0.02   .   1   .   .   .   .   11   VAL   H     .   7169   1    
     34   .   1   1   11   11   VAL   HA     H   1   4.14   0.02   .   1   .   .   .   .   11   VAL   HA    .   7169   1    
     35   .   1   1   11   11   VAL   HB     H   1   2.08   0.02   .   1   .   .   .   .   11   VAL   HB    .   7169   1    
     36   .   1   1   11   11   VAL   HG11   H   1   0.97   0.02   .   2   .   .   .   .   11   VAL   HG1   .   7169   1    
     37   .   1   1   11   11   VAL   HG12   H   1   0.97   0.02   .   2   .   .   .   .   11   VAL   HG1   .   7169   1    
     38   .   1   1   11   11   VAL   HG13   H   1   0.97   0.02   .   2   .   .   .   .   11   VAL   HG1   .   7169   1    
     39   .   1   1   12   12   VAL   H      H   1   8.19   0.02   .   1   .   .   .   .   12   VAL   H     .   7169   1    
     40   .   1   1   12   12   VAL   HA     H   1   4.25   0.02   .   1   .   .   .   .   12   VAL   HA    .   7169   1    
     41   .   1   1   12   12   VAL   HB     H   1   2.14   0.02   .   1   .   .   .   .   12   VAL   HB    .   7169   1    
     42   .   1   1   12   12   VAL   HG11   H   1   0.96   0.02   .   2   .   .   .   .   12   VAL   HG1   .   7169   1    
     43   .   1   1   12   12   VAL   HG12   H   1   0.96   0.02   .   2   .   .   .   .   12   VAL   HG1   .   7169   1    
     44   .   1   1   12   12   VAL   HG13   H   1   0.96   0.02   .   2   .   .   .   .   12   VAL   HG1   .   7169   1    
     45   .   1   1   13   13   THR   H      H   1   8.11   0.02   .   1   .   .   .   .   13   THR   H     .   7169   1    
     46   .   1   1   13   13   THR   HA     H   1   4.72   0.02   .   1   .   .   .   .   13   THR   HA    .   7169   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                     7169
   _Assigned_chem_shift_list.ID                           2
   _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

     .   2D_TOCSY   2   $sample_2   isotropic   7169   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   2    2    GLY   H     H   1   7.75   0.02   .   1   .   .   .   .   2    GLY   HN    .   7169   2    
     2    .   1   1   2    2    GLY   HA2   H   1   4.17   0.02   .   2   .   .   .   .   2    GLY   HA2   .   7169   2    
     3    .   1   1   3    3    GLY   H     H   1   8.09   0.02   .   1   .   .   .   .   3    GLY   HN    .   7169   2    
     4    .   1   1   3    3    GLY   HA2   H   1   3.92   0.02   .   2   .   .   .   .   3    GLY   HA2   .   7169   2    
     5    .   1   1   4    4    PHE   H     H   1   8.22   0.02   .   1   .   .   .   .   4    PHE   HN    .   7169   2    
     6    .   1   1   4    4    PHE   HA    H   1   4.53   0.02   .   1   .   .   .   .   4    PHE   HA    .   7169   2    
     7    .   1   1   5    5    LEU   H     H   1   8.10   0.02   .   1   .   .   .   .   5    LEU   HN    .   7169   2    
     8    .   1   1   5    5    LEU   HA    H   1   4.62   0.02   .   1   .   .   .   .   5    LEU   HA    .   7169   2    
     9    .   1   1   6    6    ARG   H     H   1   8.05   0.02   .   1   .   .   .   .   6    ARG   HN    .   7169   2    
     10   .   1   1   6    6    ARG   HA    H   1   4.33   0.02   .   1   .   .   .   .   6    ARG   HA    .   7169   2    
     11   .   1   1   7    7    ARG   H     H   1   8.08   0.02   .   1   .   .   .   .   7    ARG   HN    .   7169   2    
     12   .   1   1   7    7    ARG   HA    H   1   4.23   0.02   .   1   .   .   .   .   7    ARG   HA    .   7169   2    
     13   .   1   1   8    8    GLN   H     H   1   8.22   0.02   .   1   .   .   .   .   8    GLN   HN    .   7169   2    
     14   .   1   1   8    8    GLN   HA    H   1   4.68   0.02   .   1   .   .   .   .   8    GLN   HA    .   7169   2    
     15   .   1   1   9    9    PHE   H     H   1   8.11   0.02   .   1   .   .   .   .   9    PHE   HN    .   7169   2    
     16   .   1   1   9    9    PHE   HA    H   1   4.20   0.02   .   1   .   .   .   .   9    PHE   HA    .   7169   2    
     17   .   1   1   10   10   LYS   H     H   1   8.07   0.02   .   1   .   .   .   .   10   LYS   HN    .   7169   2    
     18   .   1   1   10   10   LYS   HA    H   1   4.24   0.02   .   1   .   .   .   .   10   LYS   HA    .   7169   2    
     19   .   1   1   11   11   VAL   H     H   1   8.16   0.02   .   1   .   .   .   .   11   VAL   HN    .   7169   2    
     20   .   1   1   11   11   VAL   HA    H   1   4.13   0.02   .   1   .   .   .   .   11   VAL   HA    .   7169   2    
     21   .   1   1   12   12   VAL   H     H   1   8.18   0.02   .   1   .   .   .   .   12   VAL   HN    .   7169   2    
     22   .   1   1   12   12   VAL   HA    H   1   4.24   0.02   .   1   .   .   .   .   12   VAL   HA    .   7169   2    
     23   .   1   1   13   13   THR   H     H   1   8.09   0.02   .   1   .   .   .   .   13   THR   HN    .   7169   2    
     24   .   1   1   13   13   THR   HA    H   1   4.70   0.02   .   1   .   .   .   .   13   THR   HA    .   7169   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                     7169
   _Assigned_chem_shift_list.ID                           3
   _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

     .   2D_TOCSY   1   $sample_1   isotropic   7169   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   2    2    GLY   H      H   1   8.50   0.02   .   1   .   .   .   .   2    GLY   H     .   7169   3    
     2    .   1   1   2    2    GLY   HA2    H   1   3.91   0.02   .   1   .   .   .   .   2    GLY   HA2   .   7169   3    
     3    .   1   1   3    3    GLY   H      H   1   7.91   0.02   .   1   .   .   .   .   3    GLY   H     .   7169   3    
     4    .   1   1   3    3    GLY   HA2    H   1   3.87   0.02   .   1   .   .   .   .   3    GLY   HA2   .   7169   3    
     5    .   1   1   4    4    PHE   H      H   1   8.18   0.02   .   1   .   .   .   .   4    PHE   H     .   7169   3    
     6    .   1   1   4    4    PHE   HA     H   1   4.64   0.02   .   1   .   .   .   .   4    PHE   HA    .   7169   3    
     7    .   1   1   4    4    PHE   HB2    H   1   3.12   0.02   .   1   .   .   .   .   4    PHE   HB2   .   7169   3    
     8    .   1   1   4    4    PHE   HB3    H   1   2.99   0.02   .   1   .   .   .   .   4    PHE   HB3   .   7169   3    
     9    .   1   1   5    5    LEU   H      H   1   8.18   0.02   .   1   .   .   .   .   5    LEU   H     .   7169   3    
     10   .   1   1   5    5    LEU   HA     H   1   4.64   0.02   .   1   .   .   .   .   5    LEU   HA    .   7169   3    
     11   .   1   1   5    5    LEU   HD11   H   1   0.90   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   3    
     12   .   1   1   5    5    LEU   HD12   H   1   0.90   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   3    
     13   .   1   1   5    5    LEU   HD13   H   1   0.90   0.02   .   2   .   .   .   .   5    LEU   HD1   .   7169   3    
     14   .   1   1   5    5    LEU   HD21   H   1   0.85   0.02   .   2   .   .   .   .   5    LEU   HD2   .   7169   3    
     15   .   1   1   5    5    LEU   HD22   H   1   0.85   0.02   .   2   .   .   .   .   5    LEU   HD2   .   7169   3    
     16   .   1   1   5    5    LEU   HD23   H   1   0.85   0.02   .   2   .   .   .   .   5    LEU   HD2   .   7169   3    
     17   .   1   1   6    6    ARG   H      H   1   8.20   0.02   .   1   .   .   .   .   6    ARG   H     .   7169   3    
     18   .   1   1   6    6    ARG   HA     H   1   4.27   0.02   .   1   .   .   .   .   6    ARG   HA    .   7169   3    
     19   .   1   1   6    6    ARG   HB2    H   1   1.88   0.02   .   1   .   .   .   .   6    ARG   HB2   .   7169   3    
     20   .   1   1   6    6    ARG   HB3    H   1   1.75   0.02   .   1   .   .   .   .   6    ARG   HB3   .   7169   3    
     21   .   1   1   6    6    ARG   HG2    H   1   1.63   0.02   .   1   .   .   .   .   6    ARG   HG2   .   7169   3    
     22   .   1   1   6    6    ARG   HG3    H   1   1.60   0.02   .   1   .   .   .   .   6    ARG   HG3   .   7169   3    
     23   .   1   1   8    8    GLN   H      H   1   8.32   0.02   .   1   .   .   .   .   8    GLN   H     .   7169   3    
     24   .   1   1   8    8    GLN   HA     H   1   4.30   0.02   .   1   .   .   .   .   8    GLN   HA    .   7169   3    
     25   .   1   1   8    8    GLN   HB2    H   1   2.25   0.02   .   1   .   .   .   .   8    GLN   HB2   .   7169   3    
     26   .   1   1   8    8    GLN   HB3    H   1   2.01   0.02   .   1   .   .   .   .   8    GLN   HB3   .   7169   3    
     27   .   1   1   8    8    GLN   HG2    H   1   1.97   0.02   .   1   .   .   .   .   8    GLN   HG2   .   7169   3    
     28   .   1   1   8    8    GLN   HG3    H   1   1.90   0.02   .   1   .   .   .   .   8    GLN   HG3   .   7169   3    
     29   .   1   1   9    9    PHE   H      H   1   8.06   0.02   .   1   .   .   .   .   9    PHE   H     .   7169   3    
     30   .   1   1   9    9    PHE   HA     H   1   4.61   0.02   .   1   .   .   .   .   9    PHE   HA    .   7169   3    
     31   .   1   1   9    9    PHE   HB2    H   1   3.02   0.02   .   1   .   .   .   .   9    PHE   HB2   .   7169   3    
     32   .   1   1   9    9    PHE   HB3    H   1   3.10   0.02   .   1   .   .   .   .   9    PHE   HB3   .   7169   3    
     33   .   1   1   11   11   VAL   H      H   1   8.25   0.02   .   1   .   .   .   .   11   VAL   H     .   7169   3    
     34   .   1   1   11   11   VAL   HA     H   1   4.23   0.02   .   1   .   .   .   .   11   VAL   HA    .   7169   3    
     35   .   1   1   11   11   VAL   HB     H   1   2.10   0.02   .   1   .   .   .   .   11   VAL   HB    .   7169   3    
     36   .   1   1   11   11   VAL   HG11   H   1   0.95   0.02   .   1   .   .   .   .   11   VAL   HG1   .   7169   3    
     37   .   1   1   11   11   VAL   HG12   H   1   0.95   0.02   .   1   .   .   .   .   11   VAL   HG1   .   7169   3    
     38   .   1   1   11   11   VAL   HG13   H   1   0.95   0.02   .   1   .   .   .   .   11   VAL   HG1   .   7169   3    
     39   .   1   1   12   12   VAL   H      H   1   8.16   0.02   .   1   .   .   .   .   12   VAL   H     .   7169   3    
     40   .   1   1   12   12   VAL   HA     H   1   4.12   0.02   .   1   .   .   .   .   12   VAL   HA    .   7169   3    
     41   .   1   1   12   12   VAL   HB     H   1   2.04   0.02   .   1   .   .   .   .   12   VAL   HB    .   7169   3    
     42   .   1   1   12   12   VAL   HG11   H   1   0.94   0.02   .   1   .   .   .   .   12   VAL   HG1   .   7169   3    
     43   .   1   1   12   12   VAL   HG12   H   1   0.94   0.02   .   1   .   .   .   .   12   VAL   HG1   .   7169   3    
     44   .   1   1   12   12   VAL   HG13   H   1   0.94   0.02   .   1   .   .   .   .   12   VAL   HG1   .   7169   3    

   stop_

save_