###################################
     #  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                     bmse001286
   _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   .   bmse001286   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   .   bmse001286   1    
     3    '1D 13C'                      1   $sample_1   .   bmse001286   1    
     4    '1D DEPT90'                   1   $sample_1   .   bmse001286   1    
     5    '1D DEPT135'                  1   $sample_1   .   bmse001286   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   .   bmse001286   1    
     7    '2D 1H-13C HSQC SW small'     1   $sample_1   .   bmse001286   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   .   bmse001286   1    
     9    '2D 1H-1H COSY'               1   $sample_1   .   bmse001286   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   .   bmse001286   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   .   .   bmse001286   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   BMET001286   C1    C   13   8.275      .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     2    2    1   1   1   1   BMET001286   C2    C   13   21.4112    .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     3    3    1   1   1   1   BMET001286   C3    C   13   33.0905    .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     4    4    1   1   1   1   BMET001286   C4    C   13   16.247     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     5    5    1   1   1   1   BMET001286   C5    C   13   18.5108    .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     6    6    1   1   1   1   BMET001286   C6    C   13   21.5717    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     7    7    1   1   1   1   BMET001286   C7    C   13   110.6926   .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     8    8    1   1   1   1   BMET001286   C8    C   13   31.8938    .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     9    9    1   1   1   1   BMET001286   C9    C   13   41.3045    .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     10   10   1   1   1   1   BMET001286   C10   C   13   34.7197    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     11   11   1   1   1   1   BMET001286   C11   C   13   143.0881   .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     12   12   1   1   1   1   BMET001286   C12   C   13   39.2724    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     13   13   1   1   1   1   BMET001286   C13   C   13   138.588    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     14   14   1   1   1   1   BMET001286   C14   C   13   50.9307    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     15   15   1   1   1   1   BMET001286   C15   C   13   124.8236   .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     16   16   1   1   1   1   BMET001286   C16   C   13   212.0106   .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     17   17   1   1   1   1   BMET001286   C17   C   13   46.4833    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     18   18   1   1   1   1   BMET001286   C18   C   13   33.6182    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     19   19   1   1   1   1   BMET001286   C19   C   13   43.2776    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     20   20   1   1   1   1   BMET001286   C20   C   13   81.8099    .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     21   24   1   1   1   1   BMET001286   H24   H   1    1.1168     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     22   25   1   1   1   1   BMET001286   H25   H   1    1.1168     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     23   26   1   1   1   1   BMET001286   H26   H   1    1.1168     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     24   27   1   1   1   1   BMET001286   H27   H   1    0.8809     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     25   28   1   1   1   1   BMET001286   H28   H   1    0.8809     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     26   29   1   1   1   1   BMET001286   H29   H   1    0.8809     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     27   30   1   1   1   1   BMET001286   H30   H   1    0.8995     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     28   31   1   1   1   1   BMET001286   H31   H   1    0.8995     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     29   32   1   1   1   1   BMET001286   H32   H   1    0.8995     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     30   33   1   1   1   1   BMET001286   H33   H   1    1.1862     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     31   34   1   1   1   1   BMET001286   H34   H   1    1.1862     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     32   35   1   1   1   1   BMET001286   H35   H   1    1.1862     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     33   36   1   1   1   1   BMET001286   H36   H   1    1.2028     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     34   37   1   1   1   1   BMET001286   H37   H   1    1.4434     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     35   38   1   1   1   1   BMET001286   H38   H   1    2.4448     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     36   39   1   1   1   1   BMET001286   H39   H   1    2.5354     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     37   40   1   1   1   1   BMET001286   H40   H   1    6.2696     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     38   41   1   1   1   1   BMET001286   H41   H   1    1.4722     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     39   42   1   1   1   1   BMET001286   H42   H   1    1.5635     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     40   43   1   1   1   1   BMET001286   H43   H   1    1.5891     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     41   44   1   1   1   1   BMET001286   H44   H   1    1.6601     .   .   4   .   .   .   .   .   .   .   .   .   bmse001286   1    
     42   45   1   1   1   1   BMET001286   H45   H   1    1.872      .   .   2   .   .   .   .   .   .   .   .   .   bmse001286   1    
     43   46   1   1   1   1   BMET001286   H46   H   1    1.9686     .   .   2   .   .   .   .   .   .   .   .   .   bmse001286   1    
     44   47   1   1   1   1   BMET001286   H47   H   1    7.364      .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     45   48   1   1   1   1   BMET001286   H48   H   1    2.3023     .   .   2   .   .   .   .   .   .   .   .   .   bmse001286   1    
     46   49   1   1   1   1   BMET001286   H49   H   1    2.4182     .   .   2   .   .   .   .   .   .   .   .   .   bmse001286   1    
     47   50   1   1   1   1   BMET001286   H50   H   1    7.229      .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     48   51   1   1   1   1   BMET001286   H51   H   1    2.7382     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   1    
     49   52   1   1   1   1   BMET001286   H52   H   1    2.0278     .   .   1   .   .   .   .   .   .   .   .   .   bmse001286   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   2    bmse001286   1    
     1   3    bmse001286   1    
     2   5    bmse001286   1    
     2   8    bmse001286   1    
     2   9    bmse001286   1    
     3   24   bmse001286   1    
     3   25   bmse001286   1    
     3   26   bmse001286   1    
     3   27   bmse001286   1    
     3   28   bmse001286   1    
     3   29   bmse001286   1    
     4   33   bmse001286   1    
     4   34   bmse001286   1    
     4   38   bmse001286   1    
     4   39   bmse001286   1    
     4   40   bmse001286   1    
     4   41   bmse001286   1    
     5   35   bmse001286   1    
     5   36   bmse001286   1    
     6   42   bmse001286   1    
     6   43   bmse001286   1    
     7   45   bmse001286   1    
     7   46   bmse001286   1    

   stop_

save_