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

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

save_shift_set_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 shift_set_1
   _Assigned_chem_shift_list.Entry_ID                     5301
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err            .
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           .
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      .
   _Assigned_chem_shift_list.Details                      .
   _Assigned_chem_shift_list.Text_data_format             .
   _Assigned_chem_shift_list.Text_data                    .

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

     .   .   1   $sample_1   .   5301   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   SER   H      H   1    8.500    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     2    .   1   1   2   2   SER   HA     H   1    4.823    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     3    .   1   1   2   2   SER   HB2    H   1    3.878    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     4    .   1   1   2   2   SER   HB3    H   1    4.087    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     5    .   1   1   2   2   SER   CA     C   13   56.275   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     6    .   1   1   2   2   SER   CB     C   13   70.580   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     7    .   1   1   3   3   THR   H      H   1    8.821    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     8    .   1   1   3   3   THR   HA     H   1    4.821    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     9    .   1   1   3   3   THR   HB     H   1    4.396    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     10   .   1   1   3   3   THR   HG21   H   1    1.353    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     11   .   1   1   3   3   THR   HG22   H   1    1.353    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     12   .   1   1   3   3   THR   HG23   H   1    1.353    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     13   .   1   1   3   3   THR   CA     C   13   59.775   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     14   .   1   1   3   3   THR   CB     C   13   81.526   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     15   .   1   1   3   3   THR   CG2    C   13   21.198   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     16   .   1   1   4   4   THR   H      H   1    8.884    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     17   .   1   1   4   4   THR   HA     H   1    4.561    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     18   .   1   1   4   4   THR   HB     H   1    4.273    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     19   .   1   1   4   4   THR   HG21   H   1    1.291    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     20   .   1   1   4   4   THR   HG22   H   1    1.291    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     21   .   1   1   4   4   THR   HG23   H   1    1.291    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     22   .   1   1   4   4   THR   CA     C   13   59.532   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     23   .   1   1   4   4   THR   CB     C   13   79.731   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     24   .   1   1   4   4   THR   CG2    C   13   21.383   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     25   .   1   1   5   5   ALA   H      H   1    8.398    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     26   .   1   1   5   5   ALA   HA     H   1    4.391    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     27   .   1   1   5   5   ALA   HB1    H   1    1.375    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     28   .   1   1   5   5   ALA   HB2    H   1    1.375    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     29   .   1   1   5   5   ALA   HB3    H   1    1.375    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     30   .   1   1   5   5   ALA   CA     C   13   51.372   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     31   .   1   1   5   5   ALA   CB     C   13   20.733   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     32   .   1   1   6   6   VAL   H      H   1    7.785    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     33   .   1   1   6   6   VAL   HA     H   1    3.917    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     34   .   1   1   6   6   VAL   HB     H   1    2.031    0.002   .   1   .   .   .   .   .   .   .   .   5301   1    
     35   .   1   1   6   6   VAL   HG11   H   1    0.891    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     36   .   1   1   6   6   VAL   HG12   H   1    0.891    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     37   .   1   1   6   6   VAL   HG13   H   1    0.891    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     38   .   1   1   6   6   VAL   HG21   H   1    0.898    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     39   .   1   1   6   6   VAL   HG22   H   1    0.898    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     40   .   1   1   6   6   VAL   HG23   H   1    0.898    0.002   .   2   .   .   .   .   .   .   .   .   5301   1    
     41   .   1   1   6   6   VAL   CA     C   13   63.760   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     42   .   1   1   6   6   VAL   CB     C   13   32.906   0.015   .   1   .   .   .   .   .   .   .   .   5301   1    
     43   .   1   1   6   6   VAL   CG1    C   13   21.489   0.015   .   2   .   .   .   .   .   .   .   .   5301   1    
     44   .   1   1   6   6   VAL   CG2    C   13   20.485   0.015   .   2   .   .   .   .   .   .   .   .   5301   1    

   stop_

save_