###################################
     #  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                     bmse001342
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Name                         .
   _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_reference_TMS
   _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   .   bmse001342   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001342   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001342   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001342   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001342   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001342   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001342   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001342   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001342   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001342   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   .   .   bmse001342   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_assembly_asym_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   BMET001342   C1    C   13   16.7617    .   .   1   .   .   1    .   .   .   .   .   .   bmse001342   1    
     2    2    1   .   1   1   1   BMET001342   C2    C   13   24.2067    .   .   1   .   .   2    .   .   .   .   .   .   bmse001342   1    
     3    3    1   .   1   1   1   BMET001342   C3    C   13   56.6419    .   .   1   .   .   3    .   .   .   .   .   .   bmse001342   1    
     4    4    1   .   1   1   1   BMET001342   C4    C   13   136.3258   .   .   1   .   .   4    .   .   .   .   .   .   bmse001342   1    
     5    5    1   .   1   1   1   BMET001342   C5    C   13   119.7653   .   .   1   .   .   5    .   .   .   .   .   .   bmse001342   1    
     6    6    1   .   1   1   1   BMET001342   C6    C   13   119.0378   .   .   1   .   .   6    .   .   .   .   .   .   bmse001342   1    
     7    7    1   .   1   1   1   BMET001342   C7    C   13   28.247     .   .   1   .   .   7    .   .   .   .   .   .   bmse001342   1    
     8    8    1   .   1   1   1   BMET001342   C8    C   13   31.5256    .   .   1   .   .   8    .   .   .   .   .   .   bmse001342   1    
     9    9    1   .   1   1   1   BMET001342   C9    C   13   35.9225    .   .   1   .   .   9    .   .   .   .   .   .   bmse001342   1    
     10   10   1   .   1   1   1   BMET001342   C10   C   13   66.1543    .   .   1   .   .   10   .   .   .   .   .   .   bmse001342   1    
     11   11   1   .   1   1   1   BMET001342   C11   C   13   211.9527   .   .   1   .   .   11   .   .   .   .   .   .   bmse001342   1    
     12   12   1   .   1   1   1   BMET001342   C12   C   13   134.7431   .   .   1   .   .   12   .   .   .   .   .   .   bmse001342   1    
     13   13   1   .   1   1   1   BMET001342   C13   C   13   134.5874   .   .   1   .   .   13   .   .   .   .   .   .   bmse001342   1    
     14   14   1   .   1   1   1   BMET001342   C14   C   13   46.5768    .   .   1   .   .   14   .   .   .   .   .   .   bmse001342   1    
     15   15   1   .   1   1   1   BMET001342   C15   C   13   160.8251   .   .   1   .   .   15   .   .   .   .   .   .   bmse001342   1    
     16   16   1   .   1   1   1   BMET001342   C16   C   13   70.0581    .   .   1   .   .   16   .   .   .   .   .   .   bmse001342   1    
     17   17   1   .   1   1   1   BMET001342   C17   C   13   66.1237    .   .   1   .   .   17   .   .   .   .   .   .   bmse001342   1    
     18   18   1   .   1   1   1   BMET001342   C18   C   13   119.9636   .   .   1   .   .   18   .   .   .   .   .   .   bmse001342   1    
     19   19   1   .   1   1   1   BMET001342   C19   C   13   135.3779   .   .   1   .   .   19   .   .   .   .   .   .   bmse001342   1    
     20   20   1   .   1   1   1   BMET001342   C20   C   13   110.6619   .   .   1   .   .   20   .   .   .   .   .   .   bmse001342   1    
     21   21   1   .   1   1   1   BMET001342   C21   C   13   110.717    .   .   1   .   .   21   .   .   .   .   .   .   bmse001342   1    
     22   22   1   .   1   1   1   BMET001342   C22   C   13   99.223     .   .   1   .   .   22   .   .   .   .   .   .   bmse001342   1    
     23   23   1   .   1   1   1   BMET001342   C23   C   13   186.5007   .   .   4   1   .   23   .   .   .   .   .   .   bmse001342   1    
     24   24   1   .   1   1   1   BMET001342   C24   C   13   154.4862   .   .   1   .   .   24   .   .   .   .   .   .   bmse001342   1    
     25   25   1   .   1   1   1   BMET001342   C25   C   13   186.5799   .   .   4   1   .   23   .   .   .   .   .   .   bmse001342   1    
     26   26   1   .   1   1   1   BMET001342   C26   C   13   156.091    .   .   1   .   .   25   .   .   .   .   .   .   bmse001342   1    
     27   27   1   .   1   1   1   BMET001342   C27   C   13   75.0011    .   .   1   .   .   26   .   .   .   .   .   .   bmse001342   1    
     28   39   1   .   1   1   1   BMET001342   H39   H   1    1.1685     .   .   1   .   .   27   .   .   .   .   .   .   bmse001342   1    
     29   40   1   .   1   1   1   BMET001342   H40   H   1    1.1685     .   .   1   .   .   28   .   .   .   .   .   .   bmse001342   1    
     30   41   1   .   1   1   1   BMET001342   H41   H   1    1.1685     .   .   1   .   .   29   .   .   .   .   .   .   bmse001342   1    
     31   42   1   .   1   1   1   BMET001342   H42   H   1    2.2812     .   .   1   .   .   30   .   .   .   .   .   .   bmse001342   1    
     32   43   1   .   1   1   1   BMET001342   H43   H   1    2.2812     .   .   1   .   .   31   .   .   .   .   .   .   bmse001342   1    
     33   44   1   .   1   1   1   BMET001342   H44   H   1    2.2812     .   .   1   .   .   32   .   .   .   .   .   .   bmse001342   1    
     34   45   1   .   1   1   1   BMET001342   H45   H   1    3.9886     .   .   1   .   .   33   .   .   .   .   .   .   bmse001342   1    
     35   46   1   .   1   1   1   BMET001342   H46   H   1    3.9886     .   .   1   .   .   34   .   .   .   .   .   .   bmse001342   1    
     36   47   1   .   1   1   1   BMET001342   H47   H   1    3.9886     .   .   1   .   .   35   .   .   .   .   .   .   bmse001342   1    
     37   48   1   .   1   1   1   BMET001342   H48   H   1    7.9053     .   .   1   .   .   36   .   .   .   .   .   .   bmse001342   1    
     38   49   1   .   1   1   1   BMET001342   H49   H   1    7.6567     .   .   1   .   .   37   .   .   .   .   .   .   bmse001342   1    
     39   50   1   .   1   1   1   BMET001342   H50   H   1    7.8969     .   .   1   .   .   38   .   .   .   .   .   .   bmse001342   1    
     40   51   1   .   1   1   1   BMET001342   H51   H   1    1.6919     .   .   4   2   .   39   .   .   .   .   .   .   bmse001342   1    
     41   52   1   .   1   1   1   BMET001342   H52   H   1    1.8798     .   .   4   2   .   39   .   .   .   .   .   .   bmse001342   1    
     42   53   1   .   1   1   1   BMET001342   H53   H   1    2.9112     .   .   1   .   .   40   .   .   .   .   .   .   bmse001342   1    
     43   54   1   .   1   1   1   BMET001342   H54   H   1    2.9112     .   .   1   .   .   41   .   .   .   .   .   .   bmse001342   1    
     44   55   1   .   1   1   1   BMET001342   H55   H   1    2.1644     .   .   4   3   .   42   .   .   .   .   .   .   bmse001342   1    
     45   56   1   .   1   1   1   BMET001342   H56   H   1    2.1034     .   .   4   3   .   42   .   .   .   .   .   .   bmse001342   1    
     46   57   1   .   1   1   1   BMET001342   H57   H   1    4.2092     .   .   1   .   .   43   .   .   .   .   .   .   bmse001342   1    
     47   58   1   .   1   1   1   BMET001342   H58   H   1    3.3532     .   .   1   .   .   44   .   .   .   .   .   .   bmse001342   1    
     48   59   1   .   1   1   1   BMET001342   H59   H   1    4.9266     .   .   1   .   .   45   .   .   .   .   .   .   bmse001342   1    
     49   60   1   .   1   1   1   BMET001342   H60   H   1    3.5988     .   .   1   .   .   46   .   .   .   .   .   .   bmse001342   1    
     50   61   1   .   1   1   1   BMET001342   H61   H   1    5.2928     .   .   1   .   .   47   .   .   .   .   .   .   bmse001342   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   23   bmse001342   1    
     1   25   bmse001342   1    
     2   40   bmse001342   1    
     2   41   bmse001342   1    
     3   44   bmse001342   1    
     3   45   bmse001342   1    

   stop_

save_