Content for NMR-STAR saveframe, "Shift_phenylalanine_mutant_in_water"

    save_Shift_phenylalanine_mutant_in_water
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  Shift_phenylalanine_mutant_in_water
   _Assigned_chem_shift_list.Entry_ID                      5488
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label  $condition_Water_25C
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _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 $water_sample . 5488 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 LYS HA   H 1 3.927 0.001 . 1 . . . . . . . . 5488 1 
       2 . 1 1  2  2 TRP H    H 1 8.728 0.001 . 1 . . . . . . . . 5488 1 
       3 . 1 1  2  2 TRP HA   H 1 4.636 0.001 . 1 . . . . . . . . 5488 1 
       4 . 1 1  2  2 TRP HB3  H 1 3.062 0.001 . 2 . . . . . . . . 5488 1 
       5 . 1 1  2  2 TRP HB2  H 1 3.143 0.001 . 2 . . . . . . . . 5488 1 
       6 . 1 1  3  3 PHE H    H 1 8.035 0.001 . 1 . . . . . . . . 5488 1 
       7 . 1 1  3  3 PHE HA   H 1 4.519 0.001 . 1 . . . . . . . . 5488 1 
       8 . 1 1  3  3 PHE HB3  H 1 2.737 0.001 . 2 . . . . . . . . 5488 1 
       9 . 1 1  3  3 PHE HB2  H 1 2.874 0.001 . 2 . . . . . . . . 5488 1 
      10 . 1 1  4  4 PHE H    H 1 8.353 0.001 . 1 . . . . . . . . 5488 1 
      11 . 1 1  4  4 PHE HA   H 1 4.423 0.001 . 1 . . . . . . . . 5488 1 
      12 . 1 1  4  4 PHE HB2  H 1 2.970 0.001 . 2 . . . . . . . . 5488 1 
      13 . 1 1  5  5 ARG H    H 1 8.181 0.001 . 1 . . . . . . . . 5488 1 
      14 . 1 1  5  5 ARG HA   H 1 4.333 0.001 . 1 . . . . . . . . 5488 1 
      15 . 1 1  5  5 ARG HB2  H 1 1.655 0.001 . 2 . . . . . . . . 5488 1 
      16 . 1 1  5  5 ARG HG3  H 1 1.467 0.001 . 2 . . . . . . . . 5488 1 
      17 . 1 1  5  5 ARG HG2  H 1 1.394 0.001 . 2 . . . . . . . . 5488 1 
      18 . 1 1  5  5 ARG HD2  H 1 3.019 0.001 . 2 . . . . . . . . 5488 1 
      19 . 1 1  6  6 VAL H    H 1 8.361 0.001 . 1 . . . . . . . . 5488 1 
      20 . 1 1  6  6 VAL HA   H 1 4.140 0.001 . 1 . . . . . . . . 5488 1 
      21 . 1 1  6  6 VAL HG21 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 
      22 . 1 1  6  6 VAL HG22 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 
      23 . 1 1  6  6 VAL HG23 H 1 0.809 0.001 . 4 . . . . . . . . 5488 1 
      24 . 1 1  6  6 VAL HG11 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 
      25 . 1 1  6  6 VAL HG12 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 
      26 . 1 1  6  6 VAL HG13 H 1 0.882 0.001 . 4 . . . . . . . . 5488 1 
      27 . 1 1  7  7 PHE H    H 1 8.625 0.001 . 1 . . . . . . . . 5488 1 
      28 . 1 1  7  7 PHE HA   H 1 4.731 0.001 . 1 . . . . . . . . 5488 1 
      29 . 1 1  7  7 PHE HB2  H 1 2.923 0.001 . 2 . . . . . . . . 5488 1 
      30 . 1 1  8  8 TYR H    H 1 8.621 0.001 . 1 . . . . . . . . 5488 1 
      31 . 1 1  8  8 TYR HA   H 1 4.512 0.001 . 1 . . . . . . . . 5488 1 
      32 . 1 1  8  8 TYR HB2  H 1 2.830 0.001 . 2 . . . . . . . . 5488 1 
      33 . 1 1  9  9 ARG H    H 1 8.675 0.001 . 1 . . . . . . . . 5488 1 
      34 . 1 1  9  9 ARG HA   H 1 3.936 0.001 . 1 . . . . . . . . 5488 1 
      35 . 1 1  9  9 ARG HB3  H 1 1.516 0.001 . 2 . . . . . . . . 5488 1 
      36 . 1 1  9  9 ARG HB2  H 1 1.760 0.001 . 2 . . . . . . . . 5488 1 
      37 . 1 1  9  9 ARG HG2  H 1 1.303 0.001 . 2 . . . . . . . . 5488 1 
      38 . 1 1  9  9 ARG HD2  H 1 2.827 0.001 . 2 . . . . . . . . 5488 1 
      39 . 1 1 10 10 GLY H    H 1 7.587 0.001 . 1 . . . . . . . . 5488 1 
      40 . 1 1 10 10 GLY HA3  H 1 3.829 0.001 . 2 . . . . . . . . 5488 1 
      41 . 1 1 10 10 GLY HA2  H 1 3.972 0.001 . 2 . . . . . . . . 5488 1 
      42 . 1 1 11 11 ILE H    H 1 7.807 0.001 . 1 . . . . . . . . 5488 1 
      43 . 1 1 11 11 ILE HA   H 1 4.117 0.001 . 1 . . . . . . . . 5488 1 
      44 . 1 1 11 11 ILE HG12 H 1 1.284 0.001 . 4 . . . . . . . . 5488 1 
      45 . 1 1 11 11 ILE HG13 H 1 1.067 0.001 . 4 . . . . . . . . 5488 1 
      46 . 1 1 12 12 PHE H    H 1 8.458 0.001 . 1 . . . . . . . . 5488 1 
      47 . 1 1 12 12 PHE HA   H 1 4.705 0.001 . 1 . . . . . . . . 5488 1 
      48 . 1 1 12 12 PHE HB3  H 1 2.901 0.001 . 2 . . . . . . . . 5488 1 
      49 . 1 1 13 13 TYR H    H 1 8.491 0.001 . 1 . . . . . . . . 5488 1 
      50 . 1 1 13 13 TYR HA   H 1 4.473 0.001 . 1 . . . . . . . . 5488 1 
      51 . 1 1 13 13 TYR HB2  H 1 2.783 0.001 . 2 . . . . . . . . 5488 1 
      52 . 1 1 14 14 ARG H    H 1 8.396 0.001 . 1 . . . . . . . . 5488 1 
      53 . 1 1 14 14 ARG HA   H 1 4.214 0.001 . 1 . . . . . . . . 5488 1 
      54 . 1 1 14 14 ARG HB2  H 1 1.680 0.001 . 2 . . . . . . . . 5488 1 
      55 . 1 1 14 14 ARG HG2  H 1 1.541 0.001 . 2 . . . . . . . . 5488 1 
      56 . 1 1 14 14 ARG HD2  H 1 3.065 0.001 . 2 . . . . . . . . 5488 1 
      57 . 1 1 15 15 ARG H    H 1 8.369 0.001 . 1 . . . . . . . . 5488 1 
      58 . 1 1 15 15 ARG HA   H 1 4.332 0.001 . 1 . . . . . . . . 5488 1 
      59 . 1 1 15 15 ARG HB3  H 1 1.515 0.001 . 2 . . . . . . . . 5488 1 
      60 . 1 1 15 15 ARG HB2  H 1 1.635 0.001 . 2 . . . . . . . . 5488 1 
      61 . 1 1 15 15 ARG HG2  H 1 1.396 0.001 . 2 . . . . . . . . 5488 1 
      62 . 1 1 15 15 ARG HD2  H 1 3.039 0.001 . 2 . . . . . . . . 5488 1 
      63 . 1 1 16 16 PHE H    H 1 8.528 0.001 . 1 . . . . . . . . 5488 1 
      64 . 1 1 16 16 PHE HA   H 1 4.709 0.001 . 1 . . . . . . . . 5488 1 
      65 . 1 1 16 16 PHE HB3  H 1 2.899 0.001 . 2 . . . . . . . . 5488 1 
      66 . 1 1 16 16 PHE HB2  H 1 3.036 0.001 . 2 . . . . . . . . 5488 1 
      67 . 1 1 17 17 ARG H    H 1 8.454 0.001 . 1 . . . . . . . . 5488 1 
      68 . 1 1 17 17 ARG HA   H 1 4.240 0.001 . 1 . . . . . . . . 5488 1 
      69 . 1 1 17 17 ARG HB3  H 1 1.608 0.001 . 2 . . . . . . . . 5488 1 
      70 . 1 1 17 17 ARG HB2  H 1 1.773 0.001 . 2 . . . . . . . . 5488 1 
      71 . 1 1 17 17 ARG HG2  H 1 1.444 0.001 . 2 . . . . . . . . 5488 1 
      72 . 1 1 17 17 ARG HD2  H 1 3.001 0.001 . 2 . . . . . . . . 5488 1 

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

      1 26 5488 1 
      1 25 5488 1 
      1 24 5488 1 
      1 23 5488 1 
      1 22 5488 1 
      1 21 5488 1 
      2 45 5488 1 
      2 44 5488 1 

   stop_

save_