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                      338
   _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 . 338 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  3  3 ASP H H  1   8.49 . . 1 . . . . . . . . 338 1 
        2 . 1 1  3  3 ASP N N 15 123.6  . . 1 . . . . . . . . 338 1 
        3 . 1 1  4  4 PHE H H  1   7.57 . . 1 . . . . . . . . 338 1 
        4 . 1 1  4  4 PHE N N 15 115.9  . . 1 . . . . . . . . 338 1 
        5 . 1 1  5  5 CYS H H  1   7.37 . . 1 . . . . . . . . 338 1 
        6 . 1 1  5  5 CYS N N 15 120.9  . . 1 . . . . . . . . 338 1 
        7 . 1 1  6  6 LEU H H  1   7.5  . . 1 . . . . . . . . 338 1 
        8 . 1 1  6  6 LEU N N 15 114.2  . . 1 . . . . . . . . 338 1 
        9 . 1 1  7  7 GLU H H  1   7.5  . . 1 . . . . . . . . 338 1 
       10 . 1 1  7  7 GLU N N 15 120.8  . . 1 . . . . . . . . 338 1 
       11 . 1 1 10 10 TYR H H  1   7.64 . . 1 . . . . . . . . 338 1 
       12 . 1 1 10 10 TYR N N 15 123.1  . . 1 . . . . . . . . 338 1 
       13 . 1 1 11 11 THR H H  1   8.74 . . 1 . . . . . . . . 338 1 
       14 . 1 1 11 11 THR N N 15 127.3  . . 1 . . . . . . . . 338 1 
       15 . 1 1 12 12 GLY H H  1   7    . . 1 . . . . . . . . 338 1 
       16 . 1 1 12 12 GLY N N 15 107.1  . . 1 . . . . . . . . 338 1 
       17 . 1 1 14 14 CYS H H  1   8.54 . . 1 . . . . . . . . 338 1 
       18 . 1 1 14 14 CYS N N 15 117.9  . . 1 . . . . . . . . 338 1 
       19 . 1 1 15 15 LYS H H  1   7.83 . . 1 . . . . . . . . 338 1 
       20 . 1 1 15 15 LYS N N 15 115.5  . . 1 . . . . . . . . 338 1 
       21 . 1 1 16 16 ALA H H  1   8.17 . . 1 . . . . . . . . 338 1 
       22 . 1 1 16 16 ALA N N 15 123.7  . . 1 . . . . . . . . 338 1 
       23 . 1 1 17 17 ARG H H  1   7.95 . . 1 . . . . . . . . 338 1 
       24 . 1 1 17 17 ARG N N 15 118.3  . . 1 . . . . . . . . 338 1 
       25 . 1 1 18 18 ILE H H  1   8.04 . . 1 . . . . . . . . 338 1 
       26 . 1 1 18 18 ILE N N 15 125.3  . . 1 . . . . . . . . 338 1 
       27 . 1 1 19 19 ILE H H  1   8.46 . . 1 . . . . . . . . 338 1 
       28 . 1 1 19 19 ILE N N 15 128.4  . . 1 . . . . . . . . 338 1 
       29 . 1 1 20 20 ARG H H  1   8.33 . . 1 . . . . . . . . 338 1 
       30 . 1 1 20 20 ARG N N 15 129.8  . . 1 . . . . . . . . 338 1 
       31 . 1 1 21 21 TYR H H  1   9.1  . . 1 . . . . . . . . 338 1 
       32 . 1 1 21 21 TYR N N 15 115.9  . . 1 . . . . . . . . 338 1 
       33 . 1 1 22 22 PHE H H  1   9.74 . . 1 . . . . . . . . 338 1 
       34 . 1 1 22 22 PHE N N 15 120.2  . . 1 . . . . . . . . 338 1 
       35 . 1 1 23 23 TYR H H  1  10.46 . . 1 . . . . . . . . 338 1 
       36 . 1 1 23 23 TYR N N 15 125.1  . . 1 . . . . . . . . 338 1 
       37 . 1 1 24 24 ASN H H  1   7.78 . . 1 . . . . . . . . 338 1 
       38 . 1 1 24 24 ASN N N 15 125.8  . . 1 . . . . . . . . 338 1 
       39 . 1 1 25 25 ALA H H  1   8.59 . . 1 . . . . . . . . 338 1 
       40 . 1 1 25 25 ALA N N 15 126.8  . . 1 . . . . . . . . 338 1 
       41 . 1 1 26 26 LYS H H  1   7.82 . . 1 . . . . . . . . 338 1 
       42 . 1 1 26 26 LYS N N 15 116.7  . . 1 . . . . . . . . 338 1 
       43 . 1 1 27 27 ALA H H  1   6.77 . . 1 . . . . . . . . 338 1 
       44 . 1 1 27 27 ALA N N 15 118.5  . . 1 . . . . . . . . 338 1 
       45 . 1 1 28 28 GLY H H  1   8.07 . . 1 . . . . . . . . 338 1 
       46 . 1 1 28 28 GLY N N 15 106.9  . . 1 . . . . . . . . 338 1 
       47 . 1 1 29 29 LEU H H  1   6.76 . . 1 . . . . . . . . 338 1 
       48 . 1 1 29 29 LEU N N 15 114.6  . . 1 . . . . . . . . 338 1 
       49 . 1 1 30 30 CYS H H  1   8.23 . . 1 . . . . . . . . 338 1 
       50 . 1 1 30 30 CYS N N 15 118.8  . . 1 . . . . . . . . 338 1 
       51 . 1 1 31 31 GLN H H  1   8.74 . . 1 . . . . . . . . 338 1 
       52 . 1 1 31 31 GLN N N 15 123.2  . . 1 . . . . . . . . 338 1 
       53 . 1 1 32 32 THR H H  1   7.94 . . 1 . . . . . . . . 338 1 
       54 . 1 1 32 32 THR N N 15 108.9  . . 1 . . . . . . . . 338 1 
       55 . 1 1 33 33 PHE H H  1   9.32 . . 1 . . . . . . . . 338 1 
       56 . 1 1 33 33 PHE N N 15 119.4  . . 1 . . . . . . . . 338 1 
       57 . 1 1 34 34 VAL H H  1   8.17 . . 1 . . . . . . . . 338 1 
       58 . 1 1 34 34 VAL N N 15 118.9  . . 1 . . . . . . . . 338 1 
       59 . 1 1 35 35 TYR H H  1   9.26 . . 1 . . . . . . . . 338 1 
       60 . 1 1 35 35 TYR N N 15 129.9  . . 1 . . . . . . . . 338 1 
       61 . 1 1 36 36 GLY H H  1   8.49 . . 1 . . . . . . . . 338 1 
       62 . 1 1 36 36 GLY N N 15 114.1  . . 1 . . . . . . . . 338 1 
       63 . 1 1 38 38 CYS H H  1   7.74 . . 1 . . . . . . . . 338 1 
       64 . 1 1 38 38 CYS N N 15 115.2  . . 1 . . . . . . . . 338 1 
       65 . 1 1 39 39 ARG H H  1   8.92 . . 1 . . . . . . . . 338 1 
       66 . 1 1 39 39 ARG N N 15 113.5  . . 1 . . . . . . . . 338 1 
       67 . 1 1 40 40 ALA H H  1   7.3  . . 1 . . . . . . . . 338 1 
       68 . 1 1 40 40 ALA N N 15 118.3  . . 1 . . . . . . . . 338 1 
       69 . 1 1 41 41 LYS H H  1   8.22 . . 1 . . . . . . . . 338 1 
       70 . 1 1 41 41 LYS N N 15 121.2  . . 1 . . . . . . . . 338 1 
       71 . 1 1 42 42 ARG H H  1   8.15 . . 1 . . . . . . . . 338 1 
       72 . 1 1 42 42 ARG N N 15 115.8  . . 1 . . . . . . . . 338 1 
       73 . 1 1 43 43 ASN H H  1   7.22 . . 1 . . . . . . . . 338 1 
       74 . 1 1 43 43 ASN N N 15 116.4  . . 1 . . . . . . . . 338 1 
       75 . 1 1 44 44 ASN H H  1   6.73 . . 1 . . . . . . . . 338 1 
       76 . 1 1 44 44 ASN N N 15 121.3  . . 1 . . . . . . . . 338 1 
       77 . 1 1 45 45 PHE H H  1   9.85 . . 1 . . . . . . . . 338 1 
       78 . 1 1 45 45 PHE N N 15 122.6  . . 1 . . . . . . . . 338 1 
       79 . 1 1 46 46 LYS H H  1   9.71 . . 1 . . . . . . . . 338 1 
       80 . 1 1 46 46 LYS N N 15 120.5  . . 1 . . . . . . . . 338 1 
       81 . 1 1 47 47 SER H H  1   7.46 . . 1 . . . . . . . . 338 1 
       82 . 1 1 47 47 SER N N 15 103    . . 1 . . . . . . . . 338 1 
       83 . 1 1 48 48 ALA H H  1   8.03 . . 1 . . . . . . . . 338 1 
       84 . 1 1 48 48 ALA N N 15 125.6  . . 1 . . . . . . . . 338 1 
       85 . 1 1 49 49 GLU H H  1   8.48 . . 1 . . . . . . . . 338 1 
       86 . 1 1 49 49 GLU N N 15 119.8  . . 1 . . . . . . . . 338 1 
       87 . 1 1 50 50 ASP H H  1   7.72 . . 1 . . . . . . . . 338 1 
       88 . 1 1 50 50 ASP N N 15 120    . . 1 . . . . . . . . 338 1 
       89 . 1 1 51 51 CYS H H  1   6.95 . . 1 . . . . . . . . 338 1 
       90 . 1 1 51 51 CYS N N 15 119.8  . . 1 . . . . . . . . 338 1 
       91 . 1 1 52 52 MET H H  1   8.5  . . 1 . . . . . . . . 338 1 
       92 . 1 1 52 52 MET N N 15 121.3  . . 1 . . . . . . . . 338 1 
       93 . 1 1 53 53 ARG H H  1   8.25 . . 1 . . . . . . . . 338 1 
       94 . 1 1 53 53 ARG N N 15 120.5  . . 1 . . . . . . . . 338 1 
       95 . 1 1 54 54 THR H H  1   7.38 . . 1 . . . . . . . . 338 1 
       96 . 1 1 54 54 THR N N 15 113.5  . . 1 . . . . . . . . 338 1 
       97 . 1 1 55 55 CYS H H  1   8.09 . . 1 . . . . . . . . 338 1 
       98 . 1 1 55 55 CYS N N 15 114.8  . . 1 . . . . . . . . 338 1 
       99 . 1 1 56 56 GLY H H  1   7.82 . . 1 . . . . . . . . 338 1 
      100 . 1 1 56 56 GLY N N 15 107.8  . . 1 . . . . . . . . 338 1 
      101 . 1 1 57 57 GLY H H  1   7.98 . . 1 . . . . . . . . 338 1 
      102 . 1 1 57 57 GLY N N 15 108.8  . . 1 . . . . . . . . 338 1 
      103 . 1 1 58 58 ALA H H  1   7.72 . . 1 . . . . . . . . 338 1 
      104 . 1 1 58 58 ALA N N 15 129.5  . . 1 . . . . . . . . 338 1 

   stop_

save_