Content for NMR-STAR saveframe, "assigned_chem_shift_list_1"

    save_assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Entry_ID                      20087
   _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   $chemical_shift_reference_1
   _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                      'NMR structure has been calculated by using PHE at the fourth position as opposed to PFF due to the absence of this residue in X-PLOR'
   _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 NOESY' . . . 20087 1 
      2 '2D 1H-1H TOCSY' . . . 20087 1 
      3 '2D DQF-COSY'    . . . 20087 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  1  1 PHE HA   H 1 4.21 0.025  . 1 . . . .  1 PHE   HA   . 20087 1 
        2 . 1 1  1  1 PHE HB2  H 1 3.11 0.0035 . 2 . . . .  1 PHE   HB2  . 20087 1 
        3 . 1 1  1  1 PHE HB3  H 1 3.14 0.0035 . 2 . . . .  1 PHE   HB3  . 20087 1 
        4 . 1 1  1  1 PHE HD1  H 1 7.21 0.0035 . 1 . . . .  1 PHE   HD1  . 20087 1 
        5 . 1 1  1  1 PHE HD2  H 1 7.21 0.0035 . 1 . . . .  1 PHE   HD2  . 20087 1 
        6 . 1 1  1  1 PHE HE1  H 1 7.31 0.0035 . 1 . . . .  1 PHE   HE1  . 20087 1 
        7 . 1 1  1  1 PHE HE2  H 1 7.31 0.0035 . 1 . . . .  1 PHE   HE2  . 20087 1 
        8 . 1 1  1  1 PHE HZ   H 1 7.25 0.0035 . 1 . . . .  1 PHE   HZ   . 20087 1 
        9 . 1 1  2  2 GLY H    H 1 8.60 0.0035 . 1 . . . .  2 GLY   H    . 20087 1 
       10 . 1 1  2  2 GLY HA2  H 1 3.83 0.025  . 1 . . . .  2 GLY   HA2  . 20087 1 
       11 . 1 1  2  2 GLY HA3  H 1 3.83 0.025  . 1 . . . .  2 GLY   HA3  . 20087 1 
       12 . 1 1  3  3 GLY H    H 1 7.95 0.0035 . 1 . . . .  3 GLY   H    . 20087 1 
       13 . 1 1  3  3 GLY HA2  H 1 3.80 0.025  . 1 . . . .  3 GLY   HA2  . 20087 1 
       14 . 1 1  3  3 GLY HA3  H 1 3.80 0.025  . 1 . . . .  3 GLY   HA3  . 20087 1 
       15 . 1 1  4  4 PFF H    H 1 8.33 0.0035 . 1 . . . .  4 PHE4F H    . 20087 1 
       16 . 1 1  4  4 PFF HA   H 1 4.59 0.025  . 1 . . . .  4 PHE4F HA   . 20087 1 
       17 . 1 1  4  4 PFF HB2  H 1 2.96 0.0035 . 2 . . . .  4 PHE4F HB2  . 20087 1 
       18 . 1 1  4  4 PFF HB3  H 1 3.02 0.0035 . 2 . . . .  4 PHE4F HB3  . 20087 1 
       19 . 1 1  4  4 PFF HD1  H 1 7.16 0.0035 . 1 . . . .  4 PHE4F HD1  . 20087 1 
       20 . 1 1  4  4 PFF HD2  H 1 7.16 0.0035 . 1 . . . .  4 PHE4F HD2  . 20087 1 
       21 . 1 1  4  4 PFF HE1  H 1 6.98 0.0035 . 1 . . . .  4 PHE4F HE1  . 20087 1 
       22 . 1 1  4  4 PFF HE2  H 1 6.98 0.0035 . 1 . . . .  4 PHE4F HE2  . 20087 1 
       23 . 1 1  5  5 THR H    H 1 8.19 0.0035 . 1 . . . .  5 THR   H    . 20087 1 
       24 . 1 1  5  5 THR HA   H 1 4.16 0.025  . 1 . . . .  5 THR   HA   . 20087 1 
       25 . 1 1  5  5 THR HB   H 1 4.12 0.025  . 1 . . . .  5 THR   HB   . 20087 1 
       26 . 1 1  5  5 THR HG21 H 1 1.11 0.0035 . 1 . . . .  5 THR   MG   . 20087 1 
       27 . 1 1  5  5 THR HG22 H 1 1.11 0.0035 . 1 . . . .  5 THR   MG   . 20087 1 
       28 . 1 1  5  5 THR HG23 H 1 1.11 0.0035 . 1 . . . .  5 THR   MG   . 20087 1 
       29 . 1 1  6  6 GLY H    H 1 8.12 0.0035 . 1 . . . .  6 GLY   H    . 20087 1 
       30 . 1 1  6  6 GLY HA2  H 1 3.83 0.025  . 1 . . . .  6 GLY   HA2  . 20087 1 
       31 . 1 1  6  6 GLY HA3  H 1 3.83 0.025  . 1 . . . .  6 GLY   HA3  . 20087 1 
       32 . 1 1  7  7 LYS H    H 1 8.08 0.0035 . 1 . . . .  7 LYS   H    . 20087 1 
       33 . 1 1  7  7 LYS HA   H 1 4.12 0.025  . 1 . . . .  7 LYS   HA   . 20087 1 
       34 . 1 1  7  7 LYS HB2  H 1 1.74 0.025  . 1 . . . .  7 LYS   HB2  . 20087 1 
       35 . 1 1  7  7 LYS HB3  H 1 1.74 0.025  . 1 . . . .  7 LYS   HB3  . 20087 1 
       36 . 1 1  7  7 LYS HD2  H 1 1.39 0.025  . 2 . . . .  7 LYS   HD2  . 20087 1 
       37 . 1 1  7  7 LYS HD3  H 1 1.47 0.025  . 2 . . . .  7 LYS   HD3  . 20087 1 
       38 . 1 1  7  7 LYS HE2  H 1 2.68 0.025  . 2 . . . .  7 LYS   HE2  . 20087 1 
       39 . 1 1  7  7 LYS HE3  H 1 3.45 0.025  . 2 . . . .  7 LYS   HE3  . 20087 1 
       40 . 1 1  7  7 LYS HG2  H 1 1.19 0.025  . 1 . . . .  7 LYS   HG2  . 20087 1 
       41 . 1 1  7  7 LYS HG3  H 1 1.19 0.025  . 1 . . . .  7 LYS   HG3  . 20087 1 
       42 . 1 1  7  7 LYS HZ1  H 1 8.07 0.0035 . 1 . . . .  7 LYS   QZ   . 20087 1 
       43 . 1 1  7  7 LYS HZ2  H 1 8.07 0.0035 . 1 . . . .  7 LYS   QZ   . 20087 1 
       44 . 1 1  7  7 LYS HZ3  H 1 8.07 0.0035 . 1 . . . .  7 LYS   QZ   . 20087 1 
       45 . 1 1  8  8 ARG H    H 1 8.40 0.0035 . 1 . . . .  8 ARG   H    . 20087 1 
       46 . 1 1  8  8 ARG HA   H 1 4.02 0.025  . 1 . . . .  8 ARG   HA   . 20087 1 
       47 . 1 1  8  8 ARG HB2  H 1 1.74 0.025  . 1 . . . .  8 ARG   HB2  . 20087 1 
       48 . 1 1  8  8 ARG HB3  H 1 1.74 0.025  . 1 . . . .  8 ARG   HB3  . 20087 1 
       49 . 1 1  8  8 ARG HD2  H 1 3.08 0.025  . 1 . . . .  8 ARG   HD2  . 20087 1 
       50 . 1 1  8  8 ARG HD3  H 1 3.08 0.025  . 1 . . . .  8 ARG   HD3  . 20087 1 
       51 . 1 1  8  8 ARG HE   H 1 7.12 0.0035 . 1 . . . .  8 ARG   HE   . 20087 1 
       52 . 1 1  8  8 ARG HG2  H 1 1.51 0.025  . 2 . . . .  8 ARG   HG2  . 20087 1 
       53 . 1 1  8  8 ARG HG3  H 1 1.63 0.025  . 2 . . . .  8 ARG   HG3  . 20087 1 
       54 . 1 1  9  9 LYS H    H 1 7.76 0.0035 . 1 . . . .  9 LYS   H    . 20087 1 
       55 . 1 1  9  9 LYS HA   H 1 4.07 0.025  . 1 . . . .  9 LYS   HA   . 20087 1 
       56 . 1 1  9  9 LYS HB2  H 1 1.76 0.025  . 1 . . . .  9 LYS   HB2  . 20087 1 
       57 . 1 1  9  9 LYS HB3  H 1 1.76 0.025  . 1 . . . .  9 LYS   HB3  . 20087 1 
       58 . 1 1  9  9 LYS HD2  H 1 1.61 0.025  . 2 . . . .  9 LYS   HD2  . 20087 1 
       59 . 1 1  9  9 LYS HD3  H 1 1.66 0.025  . 2 . . . .  9 LYS   HD3  . 20087 1 
       60 . 1 1  9  9 LYS HE2  H 1 2.89 0.025  . 1 . . . .  9 LYS   HE2  . 20087 1 
       61 . 1 1  9  9 LYS HE3  H 1 2.89 0.025  . 1 . . . .  9 LYS   HE3  . 20087 1 
       62 . 1 1  9  9 LYS HG2  H 1 1.28 0.025  . 2 . . . .  9 LYS   HG2  . 20087 1 
       63 . 1 1  9  9 LYS HG3  H 1 1.34 0.025  . 2 . . . .  9 LYS   HG3  . 20087 1 
       64 . 1 1 10 10 SER H    H 1 8.23 0.0035 . 1 . . . . 10 SER   H    . 20087 1 
       65 . 1 1 10 10 SER HA   H 1 4.12 0.025  . 1 . . . . 10 SER   HA   . 20087 1 
       66 . 1 1 10 10 SER HB2  H 1 3.80 0.025  . 1 . . . . 10 SER   HB2  . 20087 1 
       67 . 1 1 10 10 SER HB3  H 1 3.80 0.025  . 1 . . . . 10 SER   HB3  . 20087 1 
       68 . 1 1 11 11 ASP H    H 1 8.64 0.0035 . 1 . . . . 11 ASP   H    . 20087 1 
       69 . 1 1 11 11 ASP HA   H 1 4.65 0.025  . 1 . . . . 11 ASP   HA   . 20087 1 
       70 . 1 1 11 11 ASP HB2  H 1 2.62 0.025  . 2 . . . . 11 ASP   HB2  . 20087 1 
       71 . 1 1 11 11 ASP HB3  H 1 2.76 0.025  . 2 . . . . 11 ASP   HB3  . 20087 1 
       72 . 1 1 12 12 ARG H    H 1 7.86 0.0035 . 1 . . . . 12 ARG   H    . 20087 1 
       73 . 1 1 12 12 ARG HA   H 1 4.10 0.025  . 1 . . . . 12 ARG   HA   . 20087 1 
       74 . 1 1 12 12 ARG HB2  H 1 1.79 0.025  . 1 . . . . 12 ARG   HB2  . 20087 1 
       75 . 1 1 12 12 ARG HB3  H 1 1.79 0.025  . 1 . . . . 12 ARG   HB3  . 20087 1 
       76 . 1 1 12 12 ARG HD2  H 1 3.09 0.025  . 1 . . . . 12 ARG   HD2  . 20087 1 
       77 . 1 1 12 12 ARG HD3  H 1 3.09 0.025  . 1 . . . . 12 ARG   HD3  . 20087 1 
       78 . 1 1 12 12 ARG HE   H 1 7.16 0.0035 . 1 . . . . 12 ARG   HE   . 20087 1 
       79 . 1 1 12 12 ARG HG2  H 1 1.59 0.025  . 1 . . . . 12 ARG   HG2  . 20087 1 
       80 . 1 1 12 12 ARG HG3  H 1 1.59 0.025  . 1 . . . . 12 ARG   HG3  . 20087 1 
       81 . 1 1 13 13 LYS H    H 1 8.05 0.0035 . 1 . . . . 13 LYS   H    . 20087 1 
       82 . 1 1 13 13 LYS HA   H 1 4.12 0.025  . 1 . . . . 13 LYS   HA   . 20087 1 
       83 . 1 1 13 13 LYS HB2  H 1 1.77 0.025  . 1 . . . . 13 LYS   HB2  . 20087 1 
       84 . 1 1 13 13 LYS HB3  H 1 1.77 0.025  . 1 . . . . 13 LYS   HB3  . 20087 1 
       85 . 1 1 13 13 LYS HD2  H 1 1.61 0.025  . 1 . . . . 13 LYS   HD2  . 20087 1 
       86 . 1 1 13 13 LYS HD3  H 1 1.61 0.025  . 1 . . . . 13 LYS   HD3  . 20087 1 
       87 . 1 1 13 13 LYS HE2  H 1 2.90 0.025  . 1 . . . . 13 LYS   HE2  . 20087 1 
       88 . 1 1 13 13 LYS HE3  H 1 2.90 0.025  . 1 . . . . 13 LYS   HE3  . 20087 1 
       89 . 1 1 13 13 LYS HG2  H 1 1.32 0.025  . 2 . . . . 13 LYS   HG2  . 20087 1 
       90 . 1 1 13 13 LYS HG3  H 1 1.41 0.025  . 2 . . . . 13 LYS   HG3  . 20087 1 
       91 . 1 1 14 14 LYS H    H 1 8.04 0.0035 . 1 . . . . 14 LYS   H    . 20087 1 
       92 . 1 1 14 14 LYS HA   H 1 4.15 0.025  . 1 . . . . 14 LYS   HA   . 20087 1 
       93 . 1 1 14 14 LYS HB2  H 1 1.82 0.025  . 1 . . . . 14 LYS   HB2  . 20087 1 
       94 . 1 1 14 14 LYS HB3  H 1 1.82 0.025  . 1 . . . . 14 LYS   HB3  . 20087 1 
       95 . 1 1 14 14 LYS HD2  H 1 1.75 0.025  . 1 . . . . 14 LYS   HD2  . 20087 1 
       96 . 1 1 14 14 LYS HD3  H 1 1.75 0.025  . 1 . . . . 14 LYS   HD3  . 20087 1 
       97 . 1 1 14 14 LYS HE2  H 1 2.69 0.025  . 2 . . . . 14 LYS   HE2  . 20087 1 
       98 . 1 1 14 14 LYS HE3  H 1 3.44 0.025  . 2 . . . . 14 LYS   HE3  . 20087 1 
       99 . 1 1 14 14 LYS HG2  H 1 1.24 0.025  . 2 . . . . 14 LYS   HG2  . 20087 1 
      100 . 1 1 14 14 LYS HG3  H 1 1.41 0.025  . 2 . . . . 14 LYS   HG3  . 20087 1 
      101 . 1 1 14 14 LYS HZ1  H 1 8.00 0.0035 . 1 . . . . 14 LYS   QZ   . 20087 1 
      102 . 1 1 14 14 LYS HZ2  H 1 8.00 0.0035 . 1 . . . . 14 LYS   QZ   . 20087 1 
      103 . 1 1 14 14 LYS HZ3  H 1 8.00 0.0035 . 1 . . . . 14 LYS   QZ   . 20087 1 
      104 . 1 1 15 15 LYS H    H 1 8.22 0.0035 . 1 . . . . 15 LYS   H    . 20087 1 
      105 . 1 1 15 15 LYS HA   H 1 4.01 0.025  . 1 . . . . 15 LYS   HA   . 20087 1 
      106 . 1 1 15 15 LYS HB2  H 1 1.77 0.025  . 1 . . . . 15 LYS   HB2  . 20087 1 
      107 . 1 1 15 15 LYS HB3  H 1 1.77 0.025  . 1 . . . . 15 LYS   HB3  . 20087 1 
      108 . 1 1 15 15 LYS HD2  H 1 1.60 0.025  . 1 . . . . 15 LYS   HD2  . 20087 1 
      109 . 1 1 15 15 LYS HD3  H 1 1.60 0.025  . 1 . . . . 15 LYS   HD3  . 20087 1 
      110 . 1 1 15 15 LYS HG2  H 1 1.37 0.025  . 1 . . . . 15 LYS   HG2  . 20087 1 
      111 . 1 1 15 15 LYS HG3  H 1 1.37 0.025  . 1 . . . . 15 LYS   HG3  . 20087 1 
      112 . 1 1 16 16 ASN H    H 1 7.88 0.0035 . 1 . . . . 16 ASN   H    . 20087 1 
      113 . 1 1 16 16 ASN HA   H 1 4.50 0.025  . 1 . . . . 16 ASN   HA   . 20087 1 
      114 . 1 1 16 16 ASN HB2  H 1 2.76 0.025  . 1 . . . . 16 ASN   HB2  . 20087 1 
      115 . 1 1 16 16 ASN HB3  H 1 2.76 0.025  . 1 . . . . 16 ASN   HB3  . 20087 1 
      116 . 1 1 17 17 GLN H    H 1 8.21 0.0035 . 1 . . . . 17 GLN   H    . 20087 1 
      117 . 1 1 17 17 GLN HA   H 1 4.05 0.025  . 1 . . . . 17 GLN   HA   . 20087 1 
      118 . 1 1 17 17 GLN HB2  H 1 2.01 0.0035 . 1 . . . . 17 GLN   HB2  . 20087 1 
      119 . 1 1 17 17 GLN HB3  H 1 2.01 0.0035 . 1 . . . . 17 GLN   HB3  . 20087 1 
      120 . 1 1 17 17 GLN HG2  H 1 2.32 0.0035 . 1 . . . . 17 GLN   HG2  . 20087 1 
      121 . 1 1 17 17 GLN HG3  H 1 2.32 0.0035 . 1 . . . . 17 GLN   HG3  . 20087 1 
      122 . 1 1 18 18 ASP H    H 1 8.30 0.0035 . 1 . . . . 18 ASP   H    . 20087 1 
      123 . 1 1 18 18 ASP HA   H 1 4.59 0.025  . 1 . . . . 18 ASP   HA   . 20087 1 
      124 . 1 1 18 18 ASP HB2  H 1 2.59 0.025  . 2 . . . . 18 ASP   HB2  . 20087 1 
      125 . 1 1 18 18 ASP HB3  H 1 2.81 0.025  . 2 . . . . 18 ASP   HB3  . 20087 1 
      126 . 1 1 19 19 NH2 HN1  H 1 7.24 0.0035 . 9 . . . . 18 ASP   NHT1 . 20087 1 
      127 . 1 1 19 19 NH2 HN2  H 1 7.21 0.0035 . 9 . . . . 18 ASP   NHT2 . 20087 1 

   stop_

save_