###################################
     #  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                     bmse001242
   _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   .   bmse001242   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001242   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001242   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001242   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001242   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001242   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001242   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001242   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001242   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001242   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   .   .   bmse001242   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   BMET001242   C1    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     2    2    1   1   1   1   BMET001242   C2    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     3    3    1   1   1   1   BMET001242   C3    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     4    4    1   1   1   1   BMET001242   C4    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     5    5    1   1   1   1   BMET001242   C5    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     6    6    1   1   1   1   BMET001242   C6    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     7    7    1   1   1   1   BMET001242   C7    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     8    8    1   1   1   1   BMET001242   C8    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     9    9    1   1   1   1   BMET001242   C9    C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     10   10   1   1   1   1   BMET001242   C10   C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     11   11   1   1   1   1   BMET001242   C11   C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     12   12   1   1   1   1   BMET001242   C12   C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     13   13   1   1   1   1   BMET001242   C13   C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     14   14   1   1   1   1   BMET001242   C14   C   13   30.2135    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     15   15   1   1   1   1   BMET001242   C15   C   13   133.0973   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     16   16   1   1   1   1   BMET001242   C16   C   13   133.0973   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     17   17   1   1   1   1   BMET001242   C17   C   13   133.0973   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     18   18   1   1   1   1   BMET001242   C18   C   13   133.0973   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     19   19   1   1   1   1   BMET001242   C19   C   13   121.9055   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     20   20   1   1   1   1   BMET001242   C20   C   13   121.9055   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     21   21   1   1   1   1   BMET001242   C21   C   13   139.191    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     22   22   1   1   1   1   BMET001242   C22   C   13   139.191    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     23   23   1   1   1   1   BMET001242   C23   C   13   139.191    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     24   24   1   1   1   1   BMET001242   C24   C   13   139.191    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     25   25   1   1   1   1   BMET001242   C25   C   13   155.1481   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     26   26   1   1   1   1   BMET001242   C26   C   13   155.1481   .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     27   27   1   1   1   1   BMET001242   C27   C   13   34.4784    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     28   28   1   1   1   1   BMET001242   C28   C   13   34.4784    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     29   29   1   1   1   1   BMET001242   C29   C   13   34.4784    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     30   30   1   1   1   1   BMET001242   C30   C   13   34.4784    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     31   31   1   1   1   1   BMET001242   C31   C   13   59.3738    .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     32   36   1   1   1   1   BMET001242   H36   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     33   37   1   1   1   1   BMET001242   H37   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     34   38   1   1   1   1   BMET001242   H38   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     35   39   1   1   1   1   BMET001242   H39   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     36   40   1   1   1   1   BMET001242   H40   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     37   41   1   1   1   1   BMET001242   H41   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     38   42   1   1   1   1   BMET001242   H42   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     39   43   1   1   1   1   BMET001242   H43   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     40   44   1   1   1   1   BMET001242   H44   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     41   45   1   1   1   1   BMET001242   H45   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     42   46   1   1   1   1   BMET001242   H46   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     43   47   1   1   1   1   BMET001242   H47   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     44   48   1   1   1   1   BMET001242   H48   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     45   49   1   1   1   1   BMET001242   H49   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     46   50   1   1   1   1   BMET001242   H50   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     47   51   1   1   1   1   BMET001242   H51   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     48   52   1   1   1   1   BMET001242   H52   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     49   53   1   1   1   1   BMET001242   H53   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     50   54   1   1   1   1   BMET001242   H54   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     51   55   1   1   1   1   BMET001242   H55   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     52   56   1   1   1   1   BMET001242   H56   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     53   57   1   1   1   1   BMET001242   H57   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     54   58   1   1   1   1   BMET001242   H58   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     55   59   1   1   1   1   BMET001242   H59   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     56   60   1   1   1   1   BMET001242   H60   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     57   61   1   1   1   1   BMET001242   H61   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     58   62   1   1   1   1   BMET001242   H62   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     59   63   1   1   1   1   BMET001242   H63   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     60   64   1   1   1   1   BMET001242   H64   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     61   65   1   1   1   1   BMET001242   H65   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     62   66   1   1   1   1   BMET001242   H66   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     63   67   1   1   1   1   BMET001242   H67   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     64   68   1   1   1   1   BMET001242   H68   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     65   69   1   1   1   1   BMET001242   H69   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     66   70   1   1   1   1   BMET001242   H70   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     67   71   1   1   1   1   BMET001242   H71   H   1    1.3798     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     68   72   1   1   1   1   BMET001242   H72   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     69   73   1   1   1   1   BMET001242   H73   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     70   74   1   1   1   1   BMET001242   H74   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     71   75   1   1   1   1   BMET001242   H75   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     72   76   1   1   1   1   BMET001242   H76   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     73   77   1   1   1   1   BMET001242   H77   H   1    1.3449     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     74   78   1   1   1   1   BMET001242   H78   H   1    7.3406     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     75   79   1   1   1   1   BMET001242   H79   H   1    7.3406     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     76   80   1   1   1   1   BMET001242   H80   H   1    7.3406     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    
     77   81   1   1   1   1   BMET001242   H81   H   1    7.3406     .   .   1   .   .   .   .   .   .   .   .   .   bmse001242   1    

   stop_

save_