###################################
     #  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                     50616
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Name                         A3T3_1H_298K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     5
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_5
   _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.Chem_shift_1H_err            0.02
   _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      'Repeated experiments; width of peaks.'
   _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   '2D 1H-1H TOCSY'   .   .   .   50616   1    
     2   '2D 1H-1H NOESY'   .   .   .   50616   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   .   .   50616   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    DC   H1'    H   1   5.75   0.02   .   1   .   .   .   .   .   1    DC   H1'    .   50616   1    
     2    .   1   .   1   1    1    DC   H2'    H   1   1.95   0.02   .   .   .   .   .   .   .   1    DC   H2'    .   50616   1    
     3    .   1   .   1   1    1    DC   H2''   H   1   2.38   0.02   .   .   .   .   .   .   .   1    DC   H2''   .   50616   1    
     4    .   1   .   1   1    1    DC   H3'    H   1   4.66   0.02   .   1   .   .   .   .   .   1    DC   H3'    .   50616   1    
     5    .   1   .   1   1    1    DC   H4'    H   1   4.04   0.02   .   1   .   .   .   .   .   1    DC   H4'    .   50616   1    
     6    .   1   .   1   1    1    DC   H5     H   1   5.89   0.02   .   1   .   .   .   .   .   1    DC   H5     .   50616   1    
     7    .   1   .   1   1    1    DC   H6     H   1   7.61   0.02   .   1   .   .   .   .   .   1    DC   H6     .   50616   1    
     8    .   1   .   1   2    2    DG   H1'    H   1   5.85   0.02   .   1   .   .   .   .   .   2    DG   H1'    .   50616   1    
     9    .   1   .   1   2    2    DG   H2'    H   1   2.62   0.02   .   .   .   .   .   .   .   2    DG   H2'    .   50616   1    
     10   .   1   .   1   2    2    DG   H2''   H   1   2.69   0.02   .   .   .   .   .   .   .   2    DG   H2''   .   50616   1    
     11   .   1   .   1   2    2    DG   H3'    H   1   4.94   0.02   .   1   .   .   .   .   .   2    DG   H3'    .   50616   1    
     12   .   1   .   1   2    2    DG   H4'    H   1   4.32   0.02   .   1   .   .   .   .   .   2    DG   H4'    .   50616   1    
     13   .   1   .   1   2    2    DG   H8     H   1   7.93   0.02   .   1   .   .   .   .   .   2    DG   H8     .   50616   1    
     14   .   1   .   1   3    3    DC   H1'    H   1   5.39   0.02   .   1   .   .   .   .   .   3    DC   H1'    .   50616   1    
     15   .   1   .   1   3    3    DC   H2'    H   1   1.84   0.02   .   .   .   .   .   .   .   3    DC   H2'    .   50616   1    
     16   .   1   .   1   3    3    DC   H2''   H   1   2.20   0.02   .   .   .   .   .   .   .   3    DC   H2''   .   50616   1    
     17   .   1   .   1   3    3    DC   H3'    H   1   4.77   0.02   .   1   .   .   .   .   .   3    DC   H3'    .   50616   1    
     18   .   1   .   1   3    3    DC   H4'    H   1   4.09   0.02   .   1   .   .   .   .   .   3    DC   H4'    .   50616   1    
     19   .   1   .   1   3    3    DC   H5     H   1   5.41   0.02   .   1   .   .   .   .   .   3    DC   H5     .   50616   1    
     20   .   1   .   1   3    3    DC   H6     H   1   7.30   0.02   .   1   .   .   .   .   .   3    DC   H6     .   50616   1    
     21   .   1   .   1   4    4    DA   H1'    H   1   5.79   0.02   .   1   .   .   .   .   .   4    DA   H1'    .   50616   1    
     22   .   1   .   1   4    4    DA   H2'    H   1   2.72   0.02   .   .   .   .   .   .   .   4    DA   H2'    .   50616   1    
     23   .   1   .   1   4    4    DA   H2''   H   1   2.86   0.02   .   .   .   .   .   .   .   4    DA   H2''   .   50616   1    
     24   .   1   .   1   4    4    DA   H3'    H   1   5.02   0.02   .   1   .   .   .   .   .   4    DA   H3'    .   50616   1    
     25   .   1   .   1   4    4    DA   H4'    H   1   4.36   0.02   .   1   .   .   .   .   .   4    DA   H4'    .   50616   1    
     26   .   1   .   1   4    4    DA   H8     H   1   8.18   0.02   .   1   .   .   .   .   .   4    DA   H8     .   50616   1    
     27   .   1   .   1   5    5    DA   H1'    H   1   5.88   0.02   .   1   .   .   .   .   .   5    DA   H1'    .   50616   1    
     28   .   1   .   1   5    5    DA   H2'    H   1   2.63   0.02   .   .   .   .   .   .   .   5    DA   H2'    .   50616   1    
     29   .   1   .   1   5    5    DA   H2''   H   1   2.87   0.02   .   .   .   .   .   .   .   5    DA   H2''   .   50616   1    
     30   .   1   .   1   5    5    DA   H3'    H   1   5.03   0.02   .   1   .   .   .   .   .   5    DA   H3'    .   50616   1    
     31   .   1   .   1   5    5    DA   H4'    H   1   4.44   0.02   .   1   .   .   .   .   .   5    DA   H4'    .   50616   1    
     32   .   1   .   1   5    5    DA   H8     H   1   8.08   0.02   .   1   .   .   .   .   .   5    DA   H8     .   50616   1    
     33   .   1   .   1   6    6    DA   H1'    H   1   6.12   0.02   .   1   .   .   .   .   .   6    DA   H1'    .   50616   1    
     34   .   1   .   1   6    6    DA   H2'    H   1   2.54   0.02   .   .   .   .   .   .   .   6    DA   H2'    .   50616   1    
     35   .   1   .   1   6    6    DA   H2''   H   1   2.92   0.02   .   .   .   .   .   .   .   6    DA   H2''   .   50616   1    
     36   .   1   .   1   6    6    DA   H3'    H   1   4.98   0.02   .   1   .   .   .   .   .   6    DA   H3'    .   50616   1    
     37   .   1   .   1   6    6    DA   H4'    H   1   4.45   0.02   .   1   .   .   .   .   .   6    DA   H4'    .   50616   1    
     38   .   1   .   1   6    6    DA   H8     H   1   8.07   0.02   .   1   .   .   .   .   .   6    DA   H8     .   50616   1    
     39   .   1   .   1   7    7    DT   H1'    H   1   5.90   0.02   .   1   .   .   .   .   .   7    DT   H1'    .   50616   1    
     40   .   1   .   1   7    7    DT   H2'    H   1   1.99   0.02   .   .   .   .   .   .   .   7    DT   H2'    .   50616   1    
     41   .   1   .   1   7    7    DT   H2''   H   1   2.57   0.02   .   .   .   .   .   .   .   7    DT   H2''   .   50616   1    
     42   .   1   .   1   7    7    DT   H3'    H   1   4.83   0.02   .   1   .   .   .   .   .   7    DT   H3'    .   50616   1    
     43   .   1   .   1   7    7    DT   H4'    H   1   4.21   0.02   .   1   .   .   .   .   .   7    DT   H4'    .   50616   1    
     44   .   1   .   1   7    7    DT   H6     H   1   7.08   0.02   .   1   .   .   .   .   .   7    DT   H6     .   50616   1    
     45   .   1   .   1   7    7    DT   H71    H   1   1.23   0.02   .   1   .   .   .   .   .   7    DT   H71    .   50616   1    
     46   .   1   .   1   8    8    DT   H1'    H   1   6.11   0.02   .   1   .   .   .   .   .   8    DT   H1'    .   50616   1    
     47   .   1   .   1   8    8    DT   H2'    H   1   2.17   0.02   .   .   .   .   .   .   .   8    DT   H2'    .   50616   1    
     48   .   1   .   1   8    8    DT   H2''   H   1   2.61   0.02   .   .   .   .   .   .   .   8    DT   H2''   .   50616   1    
     49   .   1   .   1   8    8    DT   H3'    H   1   4.89   0.02   .   1   .   .   .   .   .   8    DT   H3'    .   50616   1    
     50   .   1   .   1   8    8    DT   H4'    H   1   4.22   0.02   .   1   .   .   .   .   .   8    DT   H4'    .   50616   1    
     51   .   1   .   1   8    8    DT   H6     H   1   7.40   0.02   .   1   .   .   .   .   .   8    DT   H6     .   50616   1    
     52   .   1   .   1   8    8    DT   H71    H   1   1.51   0.02   .   1   .   .   .   .   .   8    DT   H71    .   50616   1    
     53   .   1   .   1   9    9    DT   H1'    H   1   5.80   0.02   .   1   .   .   .   .   .   9    DT   H1'    .   50616   1    
     54   .   1   .   1   9    9    DT   H2'    H   1   2.06   0.02   .   .   .   .   .   .   .   9    DT   H2'    .   50616   1    
     55   .   1   .   1   9    9    DT   H2''   H   1   2.46   0.02   .   .   .   .   .   .   .   9    DT   H2''   .   50616   1    
     56   .   1   .   1   9    9    DT   H3'    H   1   4.90   0.02   .   1   .   .   .   .   .   9    DT   H3'    .   50616   1    
     57   .   1   .   1   9    9    DT   H4'    H   1   4.15   0.02   .   1   .   .   .   .   .   9    DT   H4'    .   50616   1    
     58   .   1   .   1   9    9    DT   H6     H   1   7.27   0.02   .   1   .   .   .   .   .   9    DT   H6     .   50616   1    
     59   .   1   .   1   9    9    DT   H71    H   1   1.64   0.02   .   1   .   .   .   .   .   9    DT   H71    .   50616   1    
     60   .   1   .   1   10   10   DG   H1'    H   1   5.80   0.02   .   1   .   .   .   .   .   10   DG   H1'    .   50616   1    
     61   .   1   .   1   10   10   DG   H2'    H   1   2.60   0.02   .   .   .   .   .   .   .   10   DG   H2'    .   50616   1    
     62   .   1   .   1   10   10   DG   H2''   H   1   2.64   0.02   .   .   .   .   .   .   .   10   DG   H2''   .   50616   1    
     63   .   1   .   1   10   10   DG   H3'    H   1   4.98   0.02   .   1   .   .   .   .   .   10   DG   H3'    .   50616   1    
     64   .   1   .   1   10   10   DG   H4'    H   1   4.37   0.02   .   1   .   .   .   .   .   10   DG   H4'    .   50616   1    
     65   .   1   .   1   10   10   DG   H8     H   1   7.90   0.02   .   1   .   .   .   .   .   10   DG   H8     .   50616   1    
     66   .   1   .   1   11   11   DC   H1'    H   1   5.76   0.02   .   1   .   .   .   .   .   11   DC   H1'    .   50616   1    
     67   .   1   .   1   11   11   DC   H2'    H   1   1.88   0.02   .   .   .   .   .   .   .   11   DC   H2'    .   50616   1    
     68   .   1   .   1   11   11   DC   H2''   H   1   2.32   0.02   .   .   .   .   .   .   .   11   DC   H2''   .   50616   1    
     69   .   1   .   1   11   11   DC   H3'    H   1   4.79   0.02   .   1   .   .   .   .   .   11   DC   H3'    .   50616   1    
     70   .   1   .   1   11   11   DC   H4'    H   1   4.15   0.02   .   1   .   .   .   .   .   11   DC   H4'    .   50616   1    
     71   .   1   .   1   11   11   DC   H5     H   1   5.44   0.02   .   1   .   .   .   .   .   11   DC   H5     .   50616   1    
     72   .   1   .   1   11   11   DC   H6     H   1   7.40   0.02   .   1   .   .   .   .   .   11   DC   H6     .   50616   1    
     73   .   1   .   1   12   12   DG   H1'    H   1   6.13   0.02   .   1   .   .   .   .   .   12   DG   H1'    .   50616   1    
     74   .   1   .   1   12   12   DG   H2'    H   1   2.35   0.02   .   .   .   .   .   .   .   12   DG   H2'    .   50616   1    
     75   .   1   .   1   12   12   DG   H2''   H   1   2.61   0.02   .   .   .   .   .   .   .   12   DG   H2''   .   50616   1    
     76   .   1   .   1   12   12   DG   H3'    H   1   4.65   0.02   .   1   .   .   .   .   .   12   DG   H3'    .   50616   1    
     77   .   1   .   1   12   12   DG   H4'    H   1   4.15   0.02   .   1   .   .   .   .   .   12   DG   H4'    .   50616   1    
     78   .   1   .   1   12   12   DG   H8     H   1   7.93   0.02   .   1   .   .   .   .   .   12   DG   H8     .   50616   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                     50616
   _Assigned_chem_shift_list.ID                           2
   _Assigned_chem_shift_list.Name                         A3T3_31P_283K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     2
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_2
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   2    
     4   '1D 31P'           .   .   .   50616   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   .   .   50616   2    

   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    DC   P   P   31   -0.41   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   2    
     2    .   1   .   1   2    2    DG   P   P   31   -0.50   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   2    
     3    .   1   .   1   3    3    DC   P   P   31   -0.18   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   2    
     4    .   1   .   1   4    4    DA   P   P   31   -0.66   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   2    
     5    .   1   .   1   5    5    DA   P   P   31   -0.66   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   2    
     6    .   1   .   1   6    6    DA   P   P   31   -0.66   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   2    
     7    .   1   .   1   7    7    DT   P   P   31   -0.75   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   2    
     8    .   1   .   1   8    8    DT   P   P   31   -0.66   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   2    
     9    .   1   .   1   9    9    DT   P   P   31   -0.50   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   2    
     10   .   1   .   1   10   10   DG   P   P   31   -0.21   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   2    
     11   .   1   .   1   11   11   DC   P   P   31   -0.21   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   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                     50616
   _Assigned_chem_shift_list.ID                           3
   _Assigned_chem_shift_list.Name                         A3T3_31P_288K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     3
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_3
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   3    
     5   '1D 31P'           .   .   .   50616   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   .   .   50616   3    

   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    DC   P   P   31   -0.41   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   3    
     2    .   1   .   1   2    2    DG   P   P   31   -0.50   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   3    
     3    .   1   .   1   3    3    DC   P   P   31   -0.20   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   3    
     4    .   1   .   1   4    4    DA   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   3    
     5    .   1   .   1   5    5    DA   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   3    
     6    .   1   .   1   6    6    DA   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   3    
     7    .   1   .   1   7    7    DT   P   P   31   -0.76   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   3    
     8    .   1   .   1   8    8    DT   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   3    
     9    .   1   .   1   9    9    DT   P   P   31   -0.49   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   3    
     10   .   1   .   1   10   10   DG   P   P   31   -0.23   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   3    
     11   .   1   .   1   11   11   DC   P   P   31   -0.23   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   3    

   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_4
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_4
   _Assigned_chem_shift_list.Entry_ID                     50616
   _Assigned_chem_shift_list.ID                           4
   _Assigned_chem_shift_list.Name                         A3T3_31P_293K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     4
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_4
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   4    
     6   '1D 31P'           .   .   .   50616   4    

   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   .   .   50616   4    

   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    DC   P   P   31   -0.41   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   4    
     2    .   1   .   1   2    2    DG   P   P   31   -0.51   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   4    
     3    .   1   .   1   3    3    DC   P   P   31   -0.21   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   4    
     4    .   1   .   1   4    4    DA   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   4    
     5    .   1   .   1   5    5    DA   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   4    
     6    .   1   .   1   6    6    DA   P   P   31   -0.68   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   4    
     7    .   1   .   1   7    7    DT   P   P   31   -0.76   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   4    
     8    .   1   .   1   8    8    DT   P   P   31   -0.65   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   4    
     9    .   1   .   1   9    9    DT   P   P   31   -0.48   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   4    
     10   .   1   .   1   10   10   DG   P   P   31   -0.24   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   4    
     11   .   1   .   1   11   11   DC   P   P   31   -0.24   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   4    

   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_5
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_5
   _Assigned_chem_shift_list.Entry_ID                     50616
   _Assigned_chem_shift_list.ID                           5
   _Assigned_chem_shift_list.Name                         A3T3_31P_298K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     5
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_5
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   5    
     7   '1D 31P'           .   .   .   50616   5    

   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   .   .   50616   5    

   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    DC   P   P   31   -0.41   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   5    
     2    .   1   .   1   2    2    DG   P   P   31   -0.52   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   5    
     3    .   1   .   1   3    3    DC   P   P   31   -0.26   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   5    
     4    .   1   .   1   4    4    DA   P   P   31   -0.64   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   5    
     5    .   1   .   1   5    5    DA   P   P   31   -0.64   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   5    
     6    .   1   .   1   6    6    DA   P   P   31   -0.69   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   5    
     7    .   1   .   1   7    7    DT   P   P   31   -0.77   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   5    
     8    .   1   .   1   8    8    DT   P   P   31   -0.67   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   5    
     9    .   1   .   1   9    9    DT   P   P   31   -0.48   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   5    
     10   .   1   .   1   10   10   DG   P   P   31   -0.23   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   5    
     11   .   1   .   1   11   11   DC   P   P   31   -0.26   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   5    

   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_6
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_6
   _Assigned_chem_shift_list.Entry_ID                     50616
   _Assigned_chem_shift_list.ID                           6
   _Assigned_chem_shift_list.Name                         A3T3_31P_303K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     6
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_6
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   6    
     8   '1D 31P'           .   .   .   50616   6    

   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   .   .   50616   6    

   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    DC   P   P   31   -0.41   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   6    
     2    .   1   .   1   2    2    DG   P   P   31   -0.52   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   6    
     3    .   1   .   1   3    3    DC   P   P   31   -0.26   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   6    
     4    .   1   .   1   4    4    DA   P   P   31   -0.63   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   6    
     5    .   1   .   1   5    5    DA   P   P   31   -0.63   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   6    
     6    .   1   .   1   6    6    DA   P   P   31   -0.70   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   6    
     7    .   1   .   1   7    7    DT   P   P   31   -0.77   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   6    
     8    .   1   .   1   8    8    DT   P   P   31   -0.67   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   6    
     9    .   1   .   1   9    9    DT   P   P   31   -0.48   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   6    
     10   .   1   .   1   10   10   DG   P   P   31   -0.26   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   6    
     11   .   1   .   1   11   11   DC   P   P   31   -0.26   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   6    

   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_7
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_7
   _Assigned_chem_shift_list.Entry_ID                     50616
   _Assigned_chem_shift_list.ID                           7
   _Assigned_chem_shift_list.Name                         A3T3_31P_308K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     7
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_7
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3   '2D 1H-31P HSQC'   .   .   .   50616   7    
     9   '1D 31P'           .   .   .   50616   7    

   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   .   .   50616   7    

   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    DC   P   P   31   -0.42   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   7    
     2    .   1   .   1   2    2    DG   P   P   31   -0.55   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   7    
     3    .   1   .   1   3    3    DC   P   P   31   -0.32   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   7    
     4    .   1   .   1   4    4    DA   P   P   31   -0.62   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   7    
     5    .   1   .   1   5    5    DA   P   P   31   -0.62   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   7    
     6    .   1   .   1   6    6    DA   P   P   31   -0.71   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   7    
     7    .   1   .   1   7    7    DT   P   P   31   -0.78   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   7    
     8    .   1   .   1   8    8    DT   P   P   31   -0.68   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   7    
     9    .   1   .   1   9    9    DT   P   P   31   -0.49   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   7    
     10   .   1   .   1   10   10   DG   P   P   31   -0.27   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   7    
     11   .   1   .   1   11   11   DC   P   P   31   -0.30   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   7    

   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_8
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts_8
   _Assigned_chem_shift_list.Entry_ID                     50616
   _Assigned_chem_shift_list.ID                           8
   _Assigned_chem_shift_list.Name                         A3T3_31P_313K_NMR_Star
   _Assigned_chem_shift_list.Sample_condition_list_ID     8
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_8
   _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.Chem_shift_1H_err            0.02
   _Assigned_chem_shift_list.Chem_shift_13C_err           .
   _Assigned_chem_shift_list.Chem_shift_15N_err           .
   _Assigned_chem_shift_list.Chem_shift_31P_err           0.01
   _Assigned_chem_shift_list.Chem_shift_2H_err            .
   _Assigned_chem_shift_list.Chem_shift_19F_err           .
   _Assigned_chem_shift_list.Error_derivation_method      'Repeated experiments; width of peaks.'
   _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

     3    '2D 1H-31P HSQC'   .   .   .   50616   8    
     10   '1D 31P'           .   .   .   50616   8    

   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   .   .   50616   8    

   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    DC   P   P   31   -0.42   0.01   .   1   .   .   .   .   .   1    C   P   .   50616   8    
     2    .   1   .   1   2    2    DG   P   P   31   -0.57   0.01   .   1   .   .   .   .   .   2    G   P   .   50616   8    
     3    .   1   .   1   3    3    DC   P   P   31   -0.35   0.01   .   1   .   .   .   .   .   3    C   P   .   50616   8    
     4    .   1   .   1   4    4    DA   P   P   31   -0.63   0.01   .   1   .   .   .   .   .   4    A   P   .   50616   8    
     5    .   1   .   1   5    5    DA   P   P   31   -0.63   0.01   .   1   .   .   .   .   .   5    A   P   .   50616   8    
     6    .   1   .   1   6    6    DA   P   P   31   -0.72   0.01   .   1   .   .   .   .   .   6    A   P   .   50616   8    
     7    .   1   .   1   7    7    DT   P   P   31   -0.79   0.01   .   1   .   .   .   .   .   7    T   P   .   50616   8    
     8    .   1   .   1   8    8    DT   P   P   31   -0.69   0.01   .   1   .   .   .   .   .   8    T   P   .   50616   8    
     9    .   1   .   1   9    9    DT   P   P   31   -0.50   0.01   .   1   .   .   .   .   .   9    T   P   .   50616   8    
     10   .   1   .   1   10   10   DG   P   P   31   -0.29   0.01   .   1   .   .   .   .   .   10   G   P   .   50616   8    
     11   .   1   .   1   11   11   DC   P   P   31   -0.32   0.01   .   1   .   .   .   .   .   11   C   P   .   50616   8    

   stop_

save_