###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Entry_ID                     25844
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $KNOT
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $TSP
   _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 1H-1H NOESY'   .   .   .   25844   1    
     2   '2D 1H-1H TOCSY'   .   .   .   25844   1    
     3   '2D 1H-1H NOESY'   .   .   .   25844   1    
     4   '2D 1H-1H TOCSY'   .   .   .   25844   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

     1   $NMRView   .   .   25844   1    
     2   $CYANA     .   .   25844   1    
     3   $NMRPipe   .   .   25844   1    
     4   $TOPSPIN   .   .   25844   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    CYS   H    H   1   7.688   .   .   .   .   .   .   A   2    CYS   H    .   25844   1    
     2    .   1   1   2    2    CYS   HA   H   1   4.561   .   .   .   .   .   .   A   2    CYS   HA   .   25844   1    
     3    .   1   1   3    3    ILE   H    H   1   8.043   .   .   .   .   .   .   A   3    ILE   H    .   25844   1    
     4    .   1   1   3    3    ILE   HA   H   1   4.180   .   .   .   .   .   .   A   3    ILE   HA   .   25844   1    
     5    .   1   1   3    3    ILE   HB   H   1   1.601   .   .   .   .   .   .   A   3    ILE   HB   .   25844   1    
     6    .   1   1   4    4    LEU   H    H   1   7.885   .   .   .   .   .   .   A   4    LEU   H    .   25844   1    
     7    .   1   1   4    4    LEU   HA   H   1   4.402   .   .   .   .   .   .   A   4    LEU   HA   .   25844   1    
     8    .   1   1   5    5    ASN   H    H   1   8.769   .   .   .   .   .   .   A   5    ASN   H    .   25844   1    
     9    .   1   1   5    5    ASN   HA   H   1   4.780   .   .   .   .   .   .   A   5    ASN   HA   .   25844   1    
     10   .   1   1   6    6    GLY   H    H   1   8.723   .   .   .   .   .   .   A   6    GLY   H    .   25844   1    
     11   .   1   1   7    7    ARG   H    H   1   7.495   .   .   .   .   .   .   A   7    ARG   H    .   25844   1    
     12   .   1   1   7    7    ARG   HA   H   1   4.100   .   .   .   .   .   .   A   7    ARG   HA   .   25844   1    
     13   .   1   1   8    8    THR   H    H   1   8.352   .   .   .   .   .   .   A   8    THR   H    .   25844   1    
     14   .   1   1   8    8    THR   HA   H   1   4.232   .   .   .   .   .   .   A   8    THR   HA   .   25844   1    
     15   .   1   1   8    8    THR   HB   H   1   4.193   .   .   .   .   .   .   A   8    THR   HB   .   25844   1    
     16   .   1   1   9    9    ASP   H    H   1   8.660   .   .   .   .   .   .   A   9    ASP   H    .   25844   1    
     17   .   1   1   10   10   LEU   H    H   1   7.838   .   .   .   .   .   .   A   10   LEU   H    .   25844   1    
     18   .   1   1   10   10   LEU   HA   H   1   4.173   .   .   .   .   .   .   A   10   LEU   HA   .   25844   1    
     19   .   1   1   11   11   GLY   H    H   1   8.206   .   .   .   .   .   .   A   11   GLY   H    .   25844   1    
     20   .   1   1   12   12   THR   H    H   1   8.453   .   .   .   .   .   .   A   12   THR   H    .   25844   1    
     21   .   1   1   12   12   THR   HA   H   1   4.293   .   .   .   .   .   .   A   12   THR   HA   .   25844   1    
     22   .   1   1   12   12   THR   HB   H   1   2.725   .   .   .   .   .   .   A   12   THR   HB   .   25844   1    
     23   .   1   1   13   13   LEU   H    H   1   7.907   .   .   .   .   .   .   A   13   LEU   H    .   25844   1    
     24   .   1   1   13   13   LEU   HA   H   1   4.139   .   .   .   .   .   .   A   13   LEU   HA   .   25844   1    
     25   .   1   1   13   13   LEU   HG   H   1   1.261   .   .   .   .   .   .   A   13   LEU   HG   .   25844   1    
     26   .   1   1   14   14   LEU   H    H   1   7.702   .   .   .   .   .   .   A   14   LEU   H    .   25844   1    
     27   .   1   1   14   14   LEU   HA   H   1   4.251   .   .   .   .   .   .   A   14   LEU   HA   .   25844   1    
     28   .   1   1   15   15   PHE   H    H   1   7.917   .   .   .   .   .   .   A   15   PHE   H    .   25844   1    
     29   .   1   1   15   15   PHE   HA   H   1   4.894   .   .   .   .   .   .   A   15   PHE   HA   .   25844   1    
     30   .   1   1   16   16   ARG   H    H   1   8.345   .   .   .   .   .   .   A   16   ARG   H    .   25844   1    
     31   .   1   1   16   16   ARG   HA   H   1   4.434   .   .   .   .   .   .   A   16   ARG   HA   .   25844   1    
     32   .   1   1   17   17   CYS   H    H   1   8.325   .   .   .   .   .   .   A   17   CYS   H    .   25844   1    
     33   .   1   1   17   17   CYS   HA   H   1   4.810   .   .   .   .   .   .   A   17   CYS   HA   .   25844   1    
     34   .   1   1   18   18   ARG   H    H   1   9.352   .   .   .   .   .   .   A   18   ARG   H    .   25844   1    
     35   .   1   1   18   18   ARG   HA   H   1   4.343   .   .   .   .   .   .   A   18   ARG   HA   .   25844   1    
     36   .   1   1   19   19   ARG   H    H   1   8.007   .   .   .   .   .   .   A   19   ARG   H    .   25844   1    
     37   .   1   1   19   19   ARG   HA   H   1   4.646   .   .   .   .   .   .   A   19   ARG   HA   .   25844   1    
     38   .   1   1   20   20   ASP   H    H   1   9.164   .   .   .   .   .   .   A   20   ASP   H    .   25844   1    
     39   .   1   1   20   20   ASP   HA   H   1   4.058   .   .   .   .   .   .   A   20   ASP   HA   .   25844   1    
     40   .   1   1   21   21   SER   H    H   1   8.133   .   .   .   .   .   .   A   21   SER   H    .   25844   1    
     41   .   1   1   21   21   SER   HA   H   1   4.206   .   .   .   .   .   .   A   21   SER   HA   .   25844   1    
     42   .   1   1   22   22   ASP   H    H   1   7.653   .   .   .   .   .   .   A   22   ASP   H    .   25844   1    
     43   .   1   1   22   22   ASP   HA   H   1   4.547   .   .   .   .   .   .   A   22   ASP   HA   .   25844   1    
     44   .   1   1   23   23   CYS   H    H   1   7.828   .   .   .   .   .   .   A   23   CYS   H    .   25844   1    
     45   .   1   1   23   23   CYS   HA   H   1   4.524   .   .   .   .   .   .   A   23   CYS   HA   .   25844   1    
     46   .   1   1   24   24   PRO   HA   H   1   4.402   .   .   .   .   .   .   A   24   PRO   HA   .   25844   1    
     47   .   1   1   25   25   GLY   H    H   1   8.385   .   .   .   .   .   .   A   25   GLY   H    .   25844   1    
     48   .   1   1   26   26   ALA   H    H   1   8.256   .   .   .   .   .   .   A   26   ALA   H    .   25844   1    
     49   .   1   1   26   26   ALA   HA   H   1   4.285   .   .   .   .   .   .   A   26   ALA   HA   .   25844   1    
     50   .   1   1   27   27   CYS   H    H   1   8.083   .   .   .   .   .   .   A   27   CYS   H    .   25844   1    
     51   .   1   1   27   27   CYS   HA   H   1   4.482   .   .   .   .   .   .   A   27   CYS   HA   .   25844   1    
     52   .   1   1   28   28   ILE   H    H   1   8.357   .   .   .   .   .   .   A   28   ILE   H    .   25844   1    
     53   .   1   1   28   28   ILE   HA   H   1   4.268   .   .   .   .   .   .   A   28   ILE   HA   .   25844   1    
     54   .   1   1   28   28   ILE   HB   H   1   1.779   .   .   .   .   .   .   A   28   ILE   HB   .   25844   1    
     55   .   1   1   29   29   CYS   H    H   1   8.964   .   .   .   .   .   .   A   29   CYS   H    .   25844   1    
     56   .   1   1   29   29   CYS   HA   H   1   4.780   .   .   .   .   .   .   A   29   CYS   HA   .   25844   1    
     57   .   1   1   30   30   ARG   H    H   1   8.054   .   .   .   .   .   .   A   30   ARG   H    .   25844   1    
     58   .   1   1   30   30   ARG   HA   H   1   4.285   .   .   .   .   .   .   A   30   ARG   HA   .   25844   1    
     59   .   1   1   31   31   GLY   H    H   1   8.782   .   .   .   .   .   .   A   31   GLY   H    .   25844   1    
     60   .   1   1   32   32   ASN   H    H   1   7.652   .   .   .   .   .   .   A   32   ASN   H    .   25844   1    
     61   .   1   1   32   32   ASN   HA   H   1   4.560   .   .   .   .   .   .   A   32   ASN   HA   .   25844   1    
     62   .   1   1   33   33   GLY   H    H   1   8.227   .   .   .   .   .   .   A   33   GLY   H    .   25844   1    
     63   .   1   1   34   34   TYR   H    H   1   7.271   .   .   .   .   .   .   A   34   TYR   H    .   25844   1    
     64   .   1   1   34   34   TYR   HA   H   1   5.297   .   .   .   .   .   .   A   34   TYR   HA   .   25844   1    
     65   .   1   1   35   35   CYS   H    H   1   8.829   .   .   .   .   .   .   A   35   CYS   H    .   25844   1    
     66   .   1   1   35   35   CYS   HA   H   1   5.275   .   .   .   .   .   .   A   35   CYS   HA   .   25844   1    
     67   .   1   1   36   36   GLY   H    H   1   9.541   .   .   .   .   .   .   A   36   GLY   H    .   25844   1    

   stop_

save_