###################################
     #  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_set01
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                     bmse001259
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_ref_set01
   _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    '1D 1H'                       1   $sample_1   .   bmse001259   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001259   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001259   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001259   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001259   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001259   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001259   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001259   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001259   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001259   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

     3   $software_topspin   .   .   bmse001259   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.Ambiguity_set_ID
      _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   1   BMET001259   C1    C   13   22.2693    .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     2    2    1   1   1   1   BMET001259   C2    C   13   136.9392   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     3    3    1   1   1   1   BMET001259   C3    C   13   119.9117   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     4    4    1   1   1   1   BMET001259   C4    C   13   124.5397   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     5    5    1   1   1   1   BMET001259   C5    C   13   121.3404   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     6    6    1   1   1   1   BMET001259   C6    C   13   124.3429   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     7    7    1   1   1   1   BMET001259   C7    C   13   149.3302   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     8    8    1   1   1   1   BMET001259   C8    C   13   133.5757   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     9    9    1   1   1   1   BMET001259   C9    C   13   133.2005   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     10   10   1   1   1   1   BMET001259   C10   C   13   162.3688   .   .   4   .   .   .   .   .   .   .   .   .   bmse001259   1    
     11   11   1   1   1   1   BMET001259   C11   C   13   162.6641   .   .   4   .   .   .   .   .   .   .   .   .   bmse001259   1    
     12   12   1   1   1   1   BMET001259   C12   C   13   115.814    .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     13   13   1   1   1   1   BMET001259   C13   C   13   113.6733   .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     14   14   1   1   1   1   BMET001259   C14   C   13   181.9362   .   .   4   .   .   .   .   .   .   .   .   .   bmse001259   1    
     15   15   1   1   1   1   BMET001259   C15   C   13   192.4695   .   .   4   .   .   .   .   .   .   .   .   .   bmse001259   1    
     16   20   1   1   1   1   BMET001259   H20   H   1    2.4535     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     17   21   1   1   1   1   BMET001259   H21   H   1    2.4535     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     18   22   1   1   1   1   BMET001259   H22   H   1    2.4535     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     19   23   1   1   1   1   BMET001259   H23   H   1    7.6662     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     20   24   1   1   1   1   BMET001259   H24   H   1    7.2812     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     21   25   1   1   1   1   BMET001259   H25   H   1    7.8036     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     22   26   1   1   1   1   BMET001259   H26   H   1    7.0819     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    
     23   27   1   1   1   1   BMET001259   H27   H   1    7.6285     .   .   1   .   .   .   .   .   .   .   .   .   bmse001259   1    

   stop_

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

     1   10   bmse001259   1    
     1   11   bmse001259   1    
     2   14   bmse001259   1    
     2   15   bmse001259   1    

   stop_

save_