###################################
     #  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                     bmse010074
   _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   bmse010074   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   ?   ?   bmse010074   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.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_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   C1    C   13   20.59    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   1    
     2    ?   ?   1   1   ?   1   C2    C   13   20.92    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   1    
     3    ?   ?   1   1   ?   1   C3    C   13   55.88    ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   1    
     4    ?   ?   1   1   ?   1   C8    C   13   64.84    ?   ?   1   ?   ?   ?   ?   ?   G         ?   bmse010074   1    
     5    ?   ?   1   1   ?   1   C9    C   13   110.34   ?   ?   1   ?   ?   ?   ?   ?   2         ?   bmse010074   1    
     6    ?   ?   1   1   ?   1   C6    C   13   119.37   ?   ?   1   ?   ?   ?   ?   ?   6         ?   bmse010074   1    
     7    ?   ?   1   1   ?   1   C7    C   13   122.88   ?   ?   1   ?   ?   ?   ?   ?   5         ?   bmse010074   1    
     8    ?   ?   1   1   ?   1   C4    C   13   123.61   ?   ?   1   ?   ?   ?   ?   ?   B         ?   bmse010074   1    
     9    ?   ?   1   1   ?   1   C5    C   13   133.52   ?   ?   1   ?   ?   ?   ?   ?   A         ?   bmse010074   1    
     10   ?   ?   1   1   ?   1   C12   C   13   135.30   ?   ?   1   ?   ?   ?   ?   ?   1         ?   bmse010074   1    
     11   ?   ?   1   1   ?   1   C13   C   13   139.76   ?   ?   1   ?   ?   ?   ?   ?   4         ?   bmse010074   1    
     12   ?   ?   1   1   ?   1   C14   C   13   151.21   ?   ?   1   ?   ?   ?   ?   ?   3         ?   bmse010074   1    
     13   ?   ?   1   1   ?   1   C11   C   13   168.83   ?   ?   1   ?   ?   ?   ?   ?   A4AcC=O   ?   bmse010074   1    
     14   ?   ?   1   1   ?   1   C10   C   13   170.68   ?   ?   1   ?   ?   ?   ?   ?   GAcC=O    ?   bmse010074   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   1   bmse010074   1    
     1   2   bmse010074   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                     bmse010074
   _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   bmse010074   2    
     3   '1D 13C'   2   $sample_2   bmse010074   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   ?   ?   bmse010074   2    

   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.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_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   C1    C   13   20.45    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     2    ?   ?   1   1   ?   1   C2    C   13   20.76    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     3    ?   ?   1   1   ?   1   C3    C   13   56.24    ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   2    
     4    ?   ?   1   1   ?   1   C8    C   13   65.13    ?   ?   1   ?   ?   ?   ?   ?   G         ?   bmse010074   2    
     5    ?   ?   1   1   ?   1   C9    C   13   111.23   ?   ?   1   ?   ?   ?   ?   ?   2         ?   bmse010074   2    
     6    ?   ?   1   1   ?   1   C6    C   13   119.92   ?   ?   1   ?   ?   ?   ?   ?   6         ?   bmse010074   2    
     7    ?   ?   1   1   ?   1   C7    C   13   123.74   ?   ?   1   ?   ?   ?   ?   ?   5         ?   bmse010074   2    
     8    ?   ?   1   1   ?   1   C4    C   13   124.90   ?   ?   1   ?   ?   ?   ?   ?   B         ?   bmse010074   2    
     9    ?   ?   1   1   ?   1   C5    C   13   133.62   ?   ?   1   ?   ?   ?   ?   ?   A         ?   bmse010074   2    
     10   ?   ?   1   1   ?   1   C12   C   13   136.26   ?   ?   1   ?   ?   ?   ?   ?   1         ?   bmse010074   2    
     11   ?   ?   1   1   ?   1   C13   C   13   140.82   ?   ?   1   ?   ?   ?   ?   ?   4         ?   bmse010074   2    
     12   ?   ?   1   1   ?   1   C14   C   13   152.43   ?   ?   1   ?   ?   ?   ?   ?   3         ?   bmse010074   2    
     13   ?   ?   1   1   ?   1   C11   C   13   168.89   ?   ?   1   ?   ?   ?   ?   ?   A4AcC=O   ?   bmse010074   2    
     14   ?   ?   1   1   ?   1   C10   C   13   170.69   ?   ?   1   ?   ?   ?   ?   ?   GAcC=O    ?   bmse010074   2    
     15   ?   ?   1   1   ?   1   H22   H   1    2.04     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     16   ?   ?   1   1   ?   1   H21   H   1    2.04     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     17   ?   ?   1   1   ?   1   H20   H   1    2.04     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     18   ?   ?   1   1   ?   1   H24   H   1    2.23     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     19   ?   ?   1   1   ?   1   H23   H   1    2.23     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     20   ?   ?   1   1   ?   1   H25   H   1    2.23     ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   2    
     21   ?   ?   1   1   ?   1   H27   H   1    3.8      ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   2    
     22   ?   ?   1   1   ?   1   H28   H   1    3.8      ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   2    
     23   ?   ?   1   1   ?   1   H26   H   1    3.8      ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   2    
     24   ?   ?   1   1   ?   1   H33   H   1    4.69     ?   ?   1   ?   ?   ?   ?   ?   G         ?   bmse010074   2    
     25   ?   ?   1   1   ?   1   H34   H   1    4.69     ?   ?   1   ?   ?   ?   ?   ?   G         ?   bmse010074   2    
     26   ?   ?   1   1   ?   1   H29   H   1    6.36     ?   ?   1   ?   ?   ?   ?   ?   B         ?   bmse010074   2    
     27   ?   ?   1   1   ?   1   H30   H   1    6.68     ?   ?   1   ?   ?   ?   ?   ?   A         ?   bmse010074   2    
     28   ?   ?   1   1   ?   1   H32   H   1    7.01     ?   ?   1   ?   ?   ?   ?   ?   5         ?   bmse010074   2    
     29   ?   ?   1   1   ?   1   H31   H   1    7.01     ?   ?   1   ?   ?   ?   ?   ?   6         ?   bmse010074   2    
     30   ?   ?   1   1   ?   1   H35   H   1    7.21     ?   ?   1   ?   ?   ?   ?   ?   2         ?   bmse010074   2    

   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   1    bmse010074   2    
     1   2    bmse010074   2    
     2   15   bmse010074   2    
     2   16   bmse010074   2    
     2   17   bmse010074   2    
     2   18   bmse010074   2    
     2   19   bmse010074   2    
     2   20   bmse010074   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                     bmse010074
   _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   bmse010074   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   ?   ?   bmse010074   3    

   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.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_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   C1    C   13   20.27    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   3    
     2    ?   ?   1   1   ?   1   C2    C   13   20.60    ?   ?   4   ?   ?   ?   ?   ?   AcMe      ?   bmse010074   3    
     3    ?   ?   1   1   ?   1   C3    C   13   55.75    ?   ?   1   ?   ?   ?   ?   ?   OMe       ?   bmse010074   3    
     4    ?   ?   1   1   ?   1   C8    C   13   64.12    ?   ?   1   ?   ?   ?   ?   ?   G         ?   bmse010074   3    
     5    ?   ?   1   1   ?   1   C9    C   13   110.41   ?   ?   1   ?   ?   ?   ?   ?   2         ?   bmse010074   3    
     6    ?   ?   1   1   ?   1   C6    C   13   118.99   ?   ?   1   ?   ?   ?   ?   ?   6         ?   bmse010074   3    
     7    ?   ?   1   1   ?   1   C7    C   13   122.83   ?   ?   1   ?   ?   ?   ?   ?   5         ?   bmse010074   3    
     8    ?   ?   1   1   ?   1   C4    C   13   124.16   ?   ?   1   ?   ?   ?   ?   ?   B         ?   bmse010074   3    
     9    ?   ?   1   1   ?   1   C5    C   13   132.29   ?   ?   1   ?   ?   ?   ?   ?   A         ?   bmse010074   3    
     10   ?   ?   1   1   ?   1   C12   C   13   134.97   ?   ?   1   ?   ?   ?   ?   ?   1         ?   bmse010074   3    
     11   ?   ?   1   1   ?   1   C13   C   13   139.08   ?   ?   1   ?   ?   ?   ?   ?   4         ?   bmse010074   3    
     12   ?   ?   1   1   ?   1   C14   C   13   150.94   ?   ?   1   ?   ?   ?   ?   ?   3         ?   bmse010074   3    
     13   ?   ?   1   1   ?   1   C11   C   13   168.37   ?   ?   1   ?   ?   ?   ?   ?   A4AcC=O   ?   bmse010074   3    
     14   ?   ?   1   1   ?   1   C10   C   13   170.02   ?   ?   1   ?   ?   ?   ?   ?   GAcC=O    ?   bmse010074   3    

   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   1   bmse010074   3    
     1   2   bmse010074   3    

   stop_

save_