###################################
     #  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_assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                     bmse010437
   _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_reference_1
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1   '1D 13C'   1   $sample_1   bmse010437   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

     1   $software_1   ?   ?   bmse010437   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_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.Occupancy
      _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   C1    C   13   21.16    ?   ?   1   ?   ?   ?   BA    ?   bmse010437   1    
     2    1   1   1   C2    C   13   55.81    ?   ?   1   ?   ?   ?   OMe   ?   bmse010437   1    
     3    1   1   1   C10   C   13   60.79    ?   ?   1   ?   ?   ?   G     ?   bmse010437   1    
     4    1   1   1   C17   C   13   73.72    ?   ?   1   ?   ?   ?   A     ?   bmse010437   1    
     5    1   1   1   C16   C   13   89.12    ?   ?   1   ?   ?   ?   B     ?   bmse010437   1    
     6    1   1   1   C9    C   13   113.07   ?   ?   1   ?   ?   ?   B2    ?   bmse010437   1    
     7    1   1   1   C6    C   13   115.53   ?   ?   1   ?   ?   ?   A3    ?   bmse010437   1    
     8    1   1   1   C7    C   13   115.53   ?   ?   1   ?   ?   ?   A5    ?   bmse010437   1    
     9    1   1   1   C8    C   13   120.78   ?   ?   1   ?   ?   ?   B5    ?   bmse010437   1    
     10   1   1   1   C3    C   13   121.96   ?   ?   1   ?   ?   ?   B6    ?   bmse010437   1    
     11   1   1   1   C4    C   13   128.42   ?   ?   1   ?   ?   ?   A2    ?   bmse010437   1    
     12   1   1   1   C5    C   13   128.42   ?   ?   1   ?   ?   ?   A6    ?   bmse010437   1    
     13   1   1   1   C12   C   13   131.29   ?   ?   1   ?   ?   ?   A1    ?   bmse010437   1    
     14   1   1   1   C11   C   13   133.99   ?   ?   1   ?   ?   ?   B1    ?   bmse010437   1    
     15   1   1   1   C14   C   13   145.21   ?   ?   1   ?   ?   ?   B4    ?   bmse010437   1    
     16   1   1   1   C15   C   13   150.97   ?   ?   1   ?   ?   ?   B3    ?   bmse010437   1    
     17   1   1   1   C13   C   13   156.37   ?   ?   1   ?   ?   ?   A4    ?   bmse010437   1    
     18   1   1   1   C10   C   13   60.79    ?   ?   1   ?   ?   ?   G     ?   bmse010437   1    
     19   1   1   1   C17   C   13   72.72    ?   ?   1   ?   ?   ?   A     ?   bmse010437   1    
     20   1   1   1   C16   C   13   87.06    ?   ?   1   ?   ?   ?   B     ?   bmse010437   1    

   stop_

save_

     ###################################
     #  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_assigned_chemical_shifts_2
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_2
   _Assigned_chem_shift_list.Entry_ID                     bmse010437
   _Assigned_chem_shift_list.ID                           2
   _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      2
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_2
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     2   '1D 1H'    2   $sample_2   bmse010437   2    
     3   '1D 13C'   2   $sample_2   bmse010437   2    

   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

     1   $software_1   ?   ?   bmse010437   2    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_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.Occupancy
      _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   C1    C   13   21.08    ?   ?   1   ?   ?   ?   BA     ?   bmse010437   2    
     2    1   1   1   C2    C   13   56.24    ?   ?   1   ?   ?   ?   OMe    ?   bmse010437   2    
     3    1   1   1   C10   C   13   61.73    ?   ?   1   ?   ?   ?   G      ?   bmse010437   2    
     4    1   1   1   C17   C   13   73.84    ?   ?   1   ?   ?   ?   A      ?   bmse010437   2    
     5    1   1   1   C16   C   13   89.41    ?   ?   1   ?   ?   ?   B      ?   bmse010437   2    
     6    1   1   1   C9    C   13   114.18   ?   ?   1   ?   ?   ?   B2     ?   bmse010437   2    
     7    1   1   1   C6    C   13   115.62   ?   ?   1   ?   ?   ?   A3     ?   bmse010437   2    
     8    1   1   1   C7    C   13   115.62   ?   ?   1   ?   ?   ?   A5     ?   bmse010437   2    
     9    1   1   1   C8    C   13   120.73   ?   ?   1   ?   ?   ?   B5     ?   bmse010437   2    
     10   1   1   1   C3    C   13   122.21   ?   ?   1   ?   ?   ?   B6     ?   bmse010437   2    
     11   1   1   1   C4    C   13   129.10   ?   ?   1   ?   ?   ?   A2     ?   bmse010437   2    
     12   1   1   1   C5    C   13   129.10   ?   ?   1   ?   ?   ?   A6     ?   bmse010437   2    
     13   1   1   1   C12   C   13   133.16   ?   ?   1   ?   ?   ?   A1     ?   bmse010437   2    
     14   1   1   1   C11   C   13   133.35   ?   ?   1   ?   ?   ?   B1     ?   bmse010437   2    
     15   1   1   1   C14   C   13   147.33   ?   ?   1   ?   ?   ?   B4     ?   bmse010437   2    
     16   1   1   1   C15   C   13   151.67   ?   ?   1   ?   ?   ?   B3     ?   bmse010437   2    
     17   1   1   1   C13   C   13   157.63   ?   ?   1   ?   ?   ?   A4     ?   bmse010437   2    
     18   1   1   1   H24   H   1    2.27     ?   ?   1   ?   ?   ?   BA     ?   bmse010437   2    
     19   1   1   1   H23   H   1    2.27     ?   ?   1   ?   ?   ?   BA     ?   bmse010437   2    
     20   1   1   1   H25   H   1    2.27     ?   ?   1   ?   ?   ?   BA     ?   bmse010437   2    
     21   1   1   1   H36   H   1    3.43     ?   ?   1   ?   ?   ?   G2     ?   bmse010437   2    
     22   1   1   1   H37   H   1    3.64     ?   ?   1   ?   ?   ?   G1     ?   bmse010437   2    
     23   1   1   1   H27   H   1    3.85     ?   ?   1   ?   ?   ?   OMe    ?   bmse010437   2    
     24   1   1   1   H26   H   1    3.85     ?   ?   1   ?   ?   ?   OMe    ?   bmse010437   2    
     25   1   1   1   H28   H   1    3.85     ?   ?   1   ?   ?   ?   OMe    ?   bmse010437   2    
     26   1   1   1   H38   H   1    4.03     ?   ?   1   ?   ?   ?   B      ?   bmse010437   2    
     27   1   1   1   H39   H   1    4.83     ?   ?   1   ?   ?   ?   A      ?   bmse010437   2    
     28   1   1   1   H29   H   1    6.66     ?   ?   1   ?   ?   ?   B6     ?   bmse010437   2    
     29   1   1   1   H32   H   1    6.79     ?   ?   1   ?   ?   ?   A3     ?   bmse010437   2    
     30   1   1   1   H33   H   1    6.79     ?   ?   1   ?   ?   ?   A5     ?   bmse010437   2    
     31   1   1   1   H35   H   1    6.85     ?   ?   1   ?   ?   ?   B2     ?   bmse010437   2    
     32   1   1   1   H34   H   1    7.07     ?   ?   1   ?   ?   ?   B5     ?   bmse010437   2    
     33   1   1   1   H30   H   1    7.28     ?   ?   1   ?   ?   ?   A2     ?   bmse010437   2    
     34   1   1   1   H31   H   1    7.28     ?   ?   1   ?   ?   ?   A6     ?   bmse010437   2    
     35   1   1   1   H41   H   1    8.26     ?   ?   1   ?   ?   ?   A4OH   ?   bmse010437   2    
     36   1   1   1   C10   C   13   61.64    ?   ?   1   ?   ?   ?   G      ?   bmse010437   2    
     37   1   1   1   C17   C   13   73.55    ?   ?   1   ?   ?   ?   A      ?   bmse010437   2    
     38   1   1   1   C16   C   13   87.53    ?   ?   1   ?   ?   ?   B      ?   bmse010437   2    

   stop_

save_

     ###################################
     #  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_assigned_chemical_shifts_3
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_3
   _Assigned_chem_shift_list.Entry_ID                     bmse010437
   _Assigned_chem_shift_list.ID                           3
   _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      3
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_3
   _Assigned_chem_shift_list.Error_derivation_method      ?
   _Assigned_chem_shift_list.Details                      ?

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     4   '1D 13C'   3   $sample_3   bmse010437   3    

   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

     1   $software_1   ?   ?   bmse010437   3    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_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.Occupancy
      _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   C1    C   13   20.51    ?   ?   1   ?   ?   ?   BA    ?   bmse010437   3    
     2    1   1   1   C2    C   13   55.55    ?   ?   1   ?   ?   ?   OMe   ?   bmse010437   3    
     3    1   1   1   C10   C   13   60.00    ?   ?   1   ?   ?   ?   G     ?   bmse010437   3    
     4    1   1   1   C17   C   13   70.94    ?   ?   1   ?   ?   ?   A     ?   bmse010437   3    
     5    1   1   1   C16   C   13   85.34    ?   ?   1   ?   ?   ?   B     ?   bmse010437   3    
     6    1   1   1   C9    C   13   113.46   ?   ?   1   ?   ?   ?   B2    ?   bmse010437   3    
     7    1   1   1   C6    C   13   114.35   ?   ?   1   ?   ?   ?   A3    ?   bmse010437   3    
     8    1   1   1   C7    C   13   114.35   ?   ?   1   ?   ?   ?   A5    ?   bmse010437   3    
     9    1   1   1   C8    C   13   116.69   ?   ?   1   ?   ?   ?   B5    ?   bmse010437   3    
     10   1   1   1   C3    C   13   120.75   ?   ?   1   ?   ?   ?   B6    ?   bmse010437   3    
     11   1   1   1   C4    C   13   127.75   ?   ?   1   ?   ?   ?   A2    ?   bmse010437   3    
     12   1   1   1   C5    C   13   127.75   ?   ?   1   ?   ?   ?   A6    ?   bmse010437   3    
     13   1   1   1   C12   C   13   130.38   ?   ?   1   ?   ?   ?   A1    ?   bmse010437   3    
     14   1   1   1   C11   C   13   132.21   ?   ?   1   ?   ?   ?   B1    ?   bmse010437   3    
     15   1   1   1   C14   C   13   146.17   ?   ?   1   ?   ?   ?   B4    ?   bmse010437   3    
     16   1   1   1   C15   C   13   149.60   ?   ?   1   ?   ?   ?   B3    ?   bmse010437   3    
     17   1   1   1   C13   C   13   156.19   ?   ?   1   ?   ?   ?   A4    ?   bmse010437   3    
     18   1   1   1   C10   C   13   59.89    ?   ?   1   ?   ?   ?   G     ?   bmse010437   3    
     19   1   1   1   C17   C   13   71.41    ?   ?   1   ?   ?   ?   A     ?   bmse010437   3    
     20   1   1   1   C16   C   13   84.57    ?   ?   1   ?   ?   ?   B     ?   bmse010437   3    

   stop_

save_