Content for NMR-STAR saveframe, "chemical_shift_assignment_data_set_one"

    save_chemical_shift_assignment_data_set_one
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 'chemical_shift_assignment_data_set_one'
   _Assigned_chem_shift_list.Entry_ID                      171
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_condition_set_one
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference_par_set_one
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      . . 1 $sample_one . 171 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_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   5   5 VAL HB   H 1 1.44  . . 1 . . . . . . . . 171 1 
        2 . 1 1   5   5 VAL HG11 H 1  .759 . . 1 . . . . . . . . 171 1 
        3 . 1 1   5   5 VAL HG12 H 1  .759 . . 1 . . . . . . . . 171 1 
        4 . 1 1   5   5 VAL HG13 H 1  .759 . . 1 . . . . . . . . 171 1 
        5 . 1 1   5   5 VAL HG21 H 1  .759 . . 1 . . . . . . . . 171 1 
        6 . 1 1   5   5 VAL HG22 H 1  .759 . . 1 . . . . . . . . 171 1 
        7 . 1 1   5   5 VAL HG23 H 1  .759 . . 1 . . . . . . . . 171 1 
        8 . 1 1   7   7 ILE HG12 H 1 1.45  . . 2 . . . . . . . . 171 1 
        9 . 1 1   7   7 ILE HG13 H 1 1.11  . . 2 . . . . . . . . 171 1 
       10 . 1 1   7   7 ILE HG21 H 1  .5   . . 1 . . . . . . . . 171 1 
       11 . 1 1   7   7 ILE HG22 H 1  .5   . . 1 . . . . . . . . 171 1 
       12 . 1 1   7   7 ILE HG23 H 1  .5   . . 1 . . . . . . . . 171 1 
       13 . 1 1   7   7 ILE HD11 H 1  .11  . . 1 . . . . . . . . 171 1 
       14 . 1 1   7   7 ILE HD12 H 1  .11  . . 1 . . . . . . . . 171 1 
       15 . 1 1   7   7 ILE HD13 H 1  .11  . . 1 . . . . . . . . 171 1 
       16 . 1 1  15  15 PHE HD1  H 1 7.27  . . 1 . . . . . . . . 171 1 
       17 . 1 1  15  15 PHE HD2  H 1 7.27  . . 1 . . . . . . . . 171 1 
       18 . 1 1  15  15 PHE HE1  H 1 7.14  . . 1 . . . . . . . . 171 1 
       19 . 1 1  15  15 PHE HE2  H 1 7.14  . . 1 . . . . . . . . 171 1 
       20 . 1 1  15  15 PHE HZ   H 1 8.09  . . 1 . . . . . . . . 171 1 
       21 . 1 1  22  22 VAL HA   H 1 3.62  . . 1 . . . . . . . . 171 1 
       22 . 1 1  22  22 VAL HB   H 1 1.57  . . 1 . . . . . . . . 171 1 
       23 . 1 1  22  22 VAL HG11 H 1  .38  . . 2 . . . . . . . . 171 1 
       24 . 1 1  22  22 VAL HG12 H 1  .38  . . 2 . . . . . . . . 171 1 
       25 . 1 1  22  22 VAL HG13 H 1  .38  . . 2 . . . . . . . . 171 1 
       26 . 1 1  22  22 VAL HG21 H 1  .32  . . 2 . . . . . . . . 171 1 
       27 . 1 1  22  22 VAL HG22 H 1  .32  . . 2 . . . . . . . . 171 1 
       28 . 1 1  22  22 VAL HG23 H 1  .32  . . 2 . . . . . . . . 171 1 
       29 . 1 1  29  29 PHE HD1  H 1 6.76  . . 1 . . . . . . . . 171 1 
       30 . 1 1  29  29 PHE HD2  H 1 6.76  . . 1 . . . . . . . . 171 1 
       31 . 1 1  29  29 PHE HE1  H 1 7.09  . . 1 . . . . . . . . 171 1 
       32 . 1 1  29  29 PHE HE2  H 1 7.09  . . 1 . . . . . . . . 171 1 
       33 . 1 1  29  29 PHE HZ   H 1 6.88  . . 1 . . . . . . . . 171 1 
       34 . 1 1  31  31 VAL HA   H 1 3.86  . . 1 . . . . . . . . 171 1 
       35 . 1 1  31  31 VAL HB   H 1  .94  . . 1 . . . . . . . . 171 1 
       36 . 1 1  31  31 VAL HG11 H 1  .69  . . 2 . . . . . . . . 171 1 
       37 . 1 1  31  31 VAL HG12 H 1  .69  . . 2 . . . . . . . . 171 1 
       38 . 1 1  31  31 VAL HG13 H 1  .69  . . 2 . . . . . . . . 171 1 
       39 . 1 1  31  31 VAL HG21 H 1  .19  . . 2 . . . . . . . . 171 1 
       40 . 1 1  31  31 VAL HG22 H 1  .19  . . 2 . . . . . . . . 171 1 
       41 . 1 1  31  31 VAL HG23 H 1  .19  . . 2 . . . . . . . . 171 1 
       42 . 1 1  35  35 HIS HD2  H 1 7.32  . . 1 . . . . . . . . 171 1 
       43 . 1 1  46  46 HIS HE1  H 1 6.8   . . 1 . . . . . . . . 171 1 
       44 . 1 1  48  48 TRP HD1  H 1 6.05  . . 1 . . . . . . . . 171 1 
       45 . 1 1  48  48 TRP HE3  H 1 7.4   . . 1 . . . . . . . . 171 1 
       46 . 1 1  48  48 TRP HZ2  H 1 6.51  . . 1 . . . . . . . . 171 1 
       47 . 1 1  48  48 TRP HZ3  H 1 6.4   . . 1 . . . . . . . . 171 1 
       48 . 1 1  48  48 TRP HH2  H 1 6.7   . . 1 . . . . . . . . 171 1 
       49 . 1 1  56  56 MET HE1  H 1 1.67  . . 1 . . . . . . . . 171 1 
       50 . 1 1  56  56 MET HE2  H 1 1.67  . . 1 . . . . . . . . 171 1 
       51 . 1 1  56  56 MET HE3  H 1 1.67  . . 1 . . . . . . . . 171 1 
       52 . 1 1  64  64 MET HE1  H 1 2.09  . . 1 . . . . . . . . 171 1 
       53 . 1 1  64  64 MET HE2  H 1 2.09  . . 1 . . . . . . . . 171 1 
       54 . 1 1  64  64 MET HE3  H 1 2.09  . . 1 . . . . . . . . 171 1 
       55 . 1 1  72  72 TYR HD1  H 1 6.53  . . 1 . . . . . . . . 171 1 
       56 . 1 1  72  72 TYR HD2  H 1 6.53  . . 1 . . . . . . . . 171 1 
       57 . 1 1  72  72 TYR HE1  H 1 6.97  . . 1 . . . . . . . . 171 1 
       58 . 1 1  72  72 TYR HE2  H 1 6.97  . . 1 . . . . . . . . 171 1 
       59 . 1 1  83  83 HIS HD2  H 1 7.19  . . 1 . . . . . . . . 171 1 
       60 . 1 1  83  83 HIS HE1  H 1 8.62  . . 1 . . . . . . . . 171 1 
       61 . 1 1  97  97 PHE HD1  H 1 6.75  . . 1 . . . . . . . . 171 1 
       62 . 1 1  97  97 PHE HD2  H 1 6.75  . . 1 . . . . . . . . 171 1 
       63 . 1 1  97  97 PHE HE1  H 1 7.33  . . 1 . . . . . . . . 171 1 
       64 . 1 1  97  97 PHE HE2  H 1 7.33  . . 1 . . . . . . . . 171 1 
       65 . 1 1  97  97 PHE HZ   H 1 6.99  . . 1 . . . . . . . . 171 1 
       66 . 1 1 102 102 LEU HG   H 1 1.45  . . 1 . . . . . . . . 171 1 
       67 . 1 1 102 102 LEU HD11 H 1 -.05  . . 1 . . . . . . . . 171 1 
       68 . 1 1 102 102 LEU HD12 H 1 -.05  . . 1 . . . . . . . . 171 1 
       69 . 1 1 102 102 LEU HD13 H 1 -.05  . . 1 . . . . . . . . 171 1 
       70 . 1 1 102 102 LEU HD21 H 1 -.05  . . 1 . . . . . . . . 171 1 
       71 . 1 1 102 102 LEU HD22 H 1 -.05  . . 1 . . . . . . . . 171 1 
       72 . 1 1 102 102 LEU HD23 H 1 -.05  . . 1 . . . . . . . . 171 1 
       73 . 1 1 108 108 TYR HD1  H 1 6.89  . . 1 . . . . . . . . 171 1 
       74 . 1 1 108 108 TYR HD2  H 1 6.89  . . 1 . . . . . . . . 171 1 
       75 . 1 1 108 108 TYR HE1  H 1 6.92  . . 1 . . . . . . . . 171 1 
       76 . 1 1 108 108 TYR HE2  H 1 6.92  . . 1 . . . . . . . . 171 1 
       77 . 1 1 109 109 MET HE1  H 1 1.96  . . 1 . . . . . . . . 171 1 
       78 . 1 1 109 109 MET HE2  H 1 1.96  . . 1 . . . . . . . . 171 1 
       79 . 1 1 109 109 MET HE3  H 1 1.96  . . 1 . . . . . . . . 171 1 
       80 . 1 1 110 110 PHE HD1  H 1 6.56  . . 1 . . . . . . . . 171 1 
       81 . 1 1 110 110 PHE HD2  H 1 6.56  . . 1 . . . . . . . . 171 1 
       82 . 1 1 110 110 PHE HE1  H 1 7     . . 3 . . . . . . . . 171 1 
       83 . 1 1 110 110 PHE HE2  H 1 7.04  . . 3 . . . . . . . . 171 1 
       84 . 1 1 111 111 PHE HD1  H 1 6.56  . . 1 . . . . . . . . 171 1 
       85 . 1 1 111 111 PHE HD2  H 1 6.56  . . 1 . . . . . . . . 171 1 
       86 . 1 1 111 111 PHE HE1  H 1 7     . . 3 . . . . . . . . 171 1 
       87 . 1 1 111 111 PHE HE2  H 1 7.04  . . 3 . . . . . . . . 171 1 
       88 . 1 1 112 112 CYS HB2  H 1 3.4   . . 1 . . . . . . . . 171 1 
       89 . 1 1 112 112 CYS HB3  H 1 3.4   . . 1 . . . . . . . . 171 1 
       90 . 1 1 114 114 PHE HD1  H 1 6.55  . . 1 . . . . . . . . 171 1 
       91 . 1 1 114 114 PHE HD2  H 1 6.55  . . 1 . . . . . . . . 171 1 
       92 . 1 1 114 114 PHE HE1  H 1 7.37  . . 1 . . . . . . . . 171 1 
       93 . 1 1 114 114 PHE HE2  H 1 7.37  . . 1 . . . . . . . . 171 1 
       94 . 1 1 114 114 PHE HZ   H 1 7.06  . . 1 . . . . . . . . 171 1 
       95 . 1 1 125 125 LEU HG   H 1 1.44  . . 1 . . . . . . . . 171 1 
       96 . 1 1 125 125 LEU HD11 H 1  .74  . . 1 . . . . . . . . 171 1 
       97 . 1 1 125 125 LEU HD12 H 1  .74  . . 1 . . . . . . . . 171 1 
       98 . 1 1 125 125 LEU HD13 H 1  .74  . . 1 . . . . . . . . 171 1 
       99 . 1 1 125 125 LEU HD21 H 1  .74  . . 1 . . . . . . . . 171 1 
      100 . 1 1 125 125 LEU HD22 H 1  .74  . . 1 . . . . . . . . 171 1 
      101 . 1 1 125 125 LEU HD23 H 1  .74  . . 1 . . . . . . . . 171 1 

   stop_

save_