###################################
     #  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
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000669
   _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

   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 1H'              1   $sample_1   bmse000669   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000669   1    
     3   '1D 13C'             1   $sample_1   bmse000669   1    
     4   '1D DEPT90'          1   $sample_1   bmse000669   1    
     5   '1D DEPT135'         1   $sample_1   bmse000669   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000669   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000669   1    
     8   '2D [1H,1H]-COSY'    1   $sample_1   bmse000669   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000669   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.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C15   C   13   58.312    1   C5    bmse000669   1    
     2    1   1   1   C21   C   13   44.37     1   C6    bmse000669   1    
     3    1   1   1   C14   C   13   32.381    1   C7    bmse000669   1    
     4    1   1   1   C19   C   13   57.06     1   C8    bmse000669   1    
     5    1   1   1   C20   C   13   40.073    1   C9    bmse000669   1    
     6    1   1   1   C10   C   13   48.133    1   C10   bmse000669   1    
     7    1   1   1   C16   C   13   59.736    1   C11   bmse000669   1    
     8    1   1   1   C17   C   13   68.074    1   C12   bmse000669   1    
     9    1   1   1   C5    C   13   25.133    1   C13   bmse000669   1    
     10   1   1   1   C4    C   13   33.694    1   C14   bmse000669   1    
     11   1   1   1   C6    C   13   22.923    1   C15   bmse000669   1    
     12   1   1   1   C12   C   13   172.361   1   C16   bmse000669   1    
     13   1   1   1   C2    C   13   16.189    1   C17   bmse000669   1    
     14   1   1   1   C3    C   13   32.573    1   C18   bmse000669   1    
     15   1   1   1   C8    C   13   35.578    1   C19   bmse000669   1    
     16   1   1   1   C1    C   13   21.247    1   C20   bmse000669   1    
     17   1   1   1   C18   C   13   210.652   1   C21   bmse000669   1    
     18   1   1   1   C7    C   13   34.419    1   C22   bmse000669   1    
     19   1   1   1   C9    C   13   122.648   1   C23   bmse000669   1    
     20   1   1   1   C13   C   13   198.381   1   C24   bmse000669   1    
     21   1   1   1   C11   C   13   69.836    1   C25   bmse000669   1    
     22   1   1   1   H50   H   1    1.22      1   H26   bmse000669   1    
     23   1   1   1   H49   H   1    2.865     4   H27   bmse000669   1    
     24   1   1   1   H53   H   1    1.069     1   H28   bmse000669   1    
     25   1   1   1   H45   H   1    2.558     4   H29   bmse000669   1    
     26   1   1   1   H46   H   1    2.405     4   H30   bmse000669   1    
     27   1   1   1   H51   H   1    2.213     4   H31   bmse000669   1    
     28   1   1   1   H52   H   1    4.439     1   H32   bmse000669   1    
     29   1   1   1   H36   H   1    1.381     4   H33   bmse000669   1    
     30   1   1   1   H37   H   1    2.865     4   H34   bmse000669   1    
     31   1   1   1   H34   H   1    1.069     4   H35   bmse000669   1    
     32   1   1   1   H35   H   1    2.865     4   H36   bmse000669   1    
     33   1   1   1   H38   H   1    2.037     4   H37   bmse000669   1    
     34   1   1   1   H39   H   1    1.742     4   H38   bmse000669   1    
     35   1   1   1   H29   H   1    0.905     1   H39   bmse000669   1    
     36   1   1   1   H31   H   1    0.905     1   H40   bmse000669   1    
     37   1   1   1   H30   H   1    0.905     1   H41   bmse000669   1    
     38   1   1   1   H32   H   1    2.865     4   H42   bmse000669   1    
     39   1   1   1   H33   H   1    2.558     4   H43   bmse000669   1    
     40   1   1   1   H42   H   1    2.405     4   H44   bmse000669   1    
     41   1   1   1   H43   H   1    2.213     4   H45   bmse000669   1    
     42   1   1   1   H26   H   1    1.484     1   H46   bmse000669   1    
     43   1   1   1   H28   H   1    1.484     1   H47   bmse000669   1    
     44   1   1   1   H27   H   1    1.484     1   H48   bmse000669   1    
     45   1   1   1   H40   H   1    2.037     4   H49   bmse000669   1    
     46   1   1   1   H41   H   1    1.742     4   H50   bmse000669   1    
     47   1   1   1   H55   H   1    2.865     4   H51   bmse000669   1    
     48   1   1   1   H44   H   1    5.571     1   H52   bmse000669   1    
     49   1   1   1   H47   H   1    4.157     1   H53   bmse000669   1    
     50   1   1   1   H48   H   1    4.157     1   H54   bmse000669   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   bmse000669   1    
     1   25   bmse000669   1    
     1   26   bmse000669   1    
     1   27   bmse000669   1    
     1   33   bmse000669   1    
     1   34   bmse000669   1    
     1   38   bmse000669   1    
     1   39   bmse000669   1    
     1   40   bmse000669   1    
     1   41   bmse000669   1    
     1   45   bmse000669   1    
     1   46   bmse000669   1    
     1   47   bmse000669   1    
     2   29   bmse000669   1    
     2   30   bmse000669   1    
     3   31   bmse000669   1    
     3   32   bmse000669   1    

   stop_

save_