###################################
     #  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                     bmse001221
   _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   .   bmse001221   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001221   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001221   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001221   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001221   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001221   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001221   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001221   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001221   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001221   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   .   .   bmse001221   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   BMET001221   C1    C   13   21.1381   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     2    2    1   1   1   1   BMET001221   C2    C   13   21.1381   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     3    3    1   1   1   1   BMET001221   C3    C   13   15.0447   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     4    4    1   1   1   1   BMET001221   C4    C   13   33.5873   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     5    5    1   1   1   1   BMET001221   C5    C   13   18.3972   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     6    6    1   1   1   1   BMET001221   C6    C   13   20.6428   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     7    7    1   1   1   1   BMET001221   C7    C   13   22.6305   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     8    8    1   1   1   1   BMET001221   C8    C   13   42.4189   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     9    9    1   1   1   1   BMET001221   C9    C   13   39.9324   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     10   10   1   1   1   1   BMET001221   C10   C   13   39.7275   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     11   11   1   1   1   1   BMET001221   C11   C   13   64.9865   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     12   12   1   1   1   1   BMET001221   C12   C   13   57.2334   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     13   13   1   1   1   1   BMET001221   C13   C   13   60.1006   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     14   14   1   1   1   1   BMET001221   C14   C   13   33.0702   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     15   15   1   1   1   1   BMET001221   C15   C   13   36.1744   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     16   16   1   1   1   1   BMET001221   C16   C   13   79.9076   .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     17   18   1   1   1   1   BMET001221   H18   H   1    0.8267    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     18   19   1   1   1   1   BMET001221   H19   H   1    0.8267    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     19   20   1   1   1   1   BMET001221   H20   H   1    0.8267    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     20   21   1   1   1   1   BMET001221   H21   H   1    1.0785    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     21   22   1   1   1   1   BMET001221   H22   H   1    1.0785    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     22   23   1   1   1   1   BMET001221   H23   H   1    1.0785    .   .   4   .   .   .   .   .   .   .   .   .   bmse001221   1    
     23   24   1   1   1   1   BMET001221   H24   H   1    0.8305    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     24   25   1   1   1   1   BMET001221   H25   H   1    0.8305    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     25   26   1   1   1   1   BMET001221   H26   H   1    0.8305    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     26   27   1   1   1   1   BMET001221   H27   H   1    0.868     .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     27   28   1   1   1   1   BMET001221   H28   H   1    0.868     .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     28   29   1   1   1   1   BMET001221   H29   H   1    0.868     .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     29   30   1   1   1   1   BMET001221   H30   H   1    1.4129    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     30   31   1   1   1   1   BMET001221   H31   H   1    1.6459    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     31   32   1   1   1   1   BMET001221   H32   H   1    1.2964    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     32   33   1   1   1   1   BMET001221   H33   H   1    1.7436    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     33   34   1   1   1   1   BMET001221   H34   H   1    1.7173    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     34   35   1   1   1   1   BMET001221   H35   H   1    1.7173    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     35   36   1   1   1   1   BMET001221   H36   H   1    1.1789    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     36   37   1   1   1   1   BMET001221   H37   H   1    1.4042    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     37   38   1   1   1   1   BMET001221   H38   H   1    1.0276    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     38   39   1   1   1   1   BMET001221   H39   H   1    1.464     .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     39   40   1   1   1   1   BMET001221   H40   H   1    1.3901    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     40   41   1   1   1   1   BMET001221   H41   H   1    1.9341    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     41   42   1   1   1   1   BMET001221   H42   H   1    3.8226    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     42   43   1   1   1   1   BMET001221   H43   H   1    3.9072    .   .   2   .   .   .   .   .   .   .   .   .   bmse001221   1    
     43   44   1   1   1   1   BMET001221   H44   H   1    0.9602    .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   1    
     44   45   1   1   1   1   BMET001221   H45   H   1    1.395     .   .   1   .   .   .   .   .   .   .   .   .   bmse001221   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   17   bmse001221   1    
     1   18   bmse001221   1    
     1   19   bmse001221   1    
     1   20   bmse001221   1    
     1   21   bmse001221   1    
     1   22   bmse001221   1    
     2   29   bmse001221   1    
     2   30   bmse001221   1    
     3   31   bmse001221   1    
     3   32   bmse001221   1    
     4   35   bmse001221   1    
     4   36   bmse001221   1    
     5   37   bmse001221   1    
     5   38   bmse001221   1    
     6   39   bmse001221   1    
     6   40   bmse001221   1    
     7   41   bmse001221   1    
     7   42   bmse001221   1    

   stop_

save_