Content for NMR-STAR saveframe, "chemicalshift_water"

    save_chemicalshift_water
  _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
  _Assigned_chem_shift_list.Sf_framecode                 chemicalshift_water
  _Assigned_chem_shift_list.Entry_ID                     20003
  _Assigned_chem_shift_list.ID                           1
  _Assigned_chem_shift_list.Sample_condition_list_ID     1
  _Assigned_chem_shift_list.Sample_condition_list_label  $solution_in_90%_H2O_10%_D2O_pH_6.6_298K
  _Assigned_chem_shift_list.Chem_shift_reference_ID      1
  _Assigned_chem_shift_list.Chem_shift_reference_label   $TSP
  _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    '2D 1H-1H TOCSY'  .   .   .   20003    1    
    4    '2D 1H-13C HSQC'  .   .   .   20003    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    $xwinnmr   .   .   20003    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    TYR    HA      H    1     4.233      0.01    .   1    .   .   .   .   1    TYR    HA     .   20003    1    
    2     .   1    1    1    1    TYR    HB2     H    1     3.123      0.01    .   1    .   .   .   .   1    TYR    HB2    .   20003    1    
    3     .   1    1    1    1    TYR    HD1     H    1     7.15       0.01    .   3    .   .   .   .   1    TYR    HD1    .   20003    1    
    4     .   1    1    1    1    TYR    HE1     H    1     6.86       0.01    .   3    .   .   .   .   1    TYR    HE1    .   20003    1    
    5     .   1    1    1    1    TYR    C       C    13    170.734    0.01    .   1    .   .   .   .   1    TYR    C      .   20003    1    
    6     .   1    1    1    1    TYR    CA      C    13    54.14      0.01    .   1    .   .   .   .   1    TYR    CA     .   20003    1    
    7     .   1    1    1    1    TYR    CB      C    13    36.55      0.01    .   1    .   .   .   .   1    TYR    CB     .   20003    1    
    8     .   1    1    1    1    TYR    CD1     C    13    130.809    0.01    .   3    .   .   .   .   1    TYR    CD1    .   20003    1    
    9     .   1    1    1    1    TYR    CE1     C    13    115.792    0.01    .   3    .   .   .   .   1    TYR    CE1    .   20003    1    
    10    .   1    1    1    1    TYR    CG      C    13    127.089    0.01    .   1    .   .   .   .   1    TYR    CG     .   20003    1    
    11    .   1    1    1    1    TYR    CZ      C    13    155.069    0.01    .   1    .   .   .   .   1    TYR    CZ     .   20003    1    
    12    .   1    1    2    2    GLY    H       H    1     8.57       0.01    .   1    .   .   .   .   2    GLY    H      .   20003    1    
    13    .   1    1    2    2    GLY    HA2     H    1     3.84       0.01    .   2    .   .   .   .   2    GLY    HA2    .   20003    1    
    14    .   1    1    2    2    GLY    HA3     H    1     3.91       0.01    .   2    .   .   .   .   2    GLY    HA3    .   20003    1    
    15    .   1    1    2    2    GLY    C       C    13    171.209    0.01    .   1    .   .   .   .   2    GLY    C      .   20003    1    
    16    .   1    1    2    2    GLY    CA      C    13    42.43      0.01    .   1    .   .   .   .   2    GLY    CA     .   20003    1    
    17    .   1    1    3    3    GLY    H       H    1     7.988      0.01    .   1    .   .   .   .   3    GLY    H      .   20003    1    
    18    .   1    1    3    3    GLY    HA2     H    1     3.83       0.01    .   2    .   .   .   .   3    GLY    HA2    .   20003    1    
    19    .   1    1    3    3    GLY    HA3     H    1     3.92       0.01    .   2    .   .   .   .   3    GLY    HA3    .   20003    1    
    20    .   1    1    3    3    GLY    C       C    13    171.209    0.01    .   1    .   .   .   .   3    GLY    C      .   20003    1    
    21    .   1    1    3    3    GLY    CA      C    13    42.133     0.01    .   1    .   .   .   .   3    GLY    CA     .   20003    1    
    22    .   1    1    4    4    PHE    H       H    1     7.988      0.01    .   1    .   .   .   .   4    PHE    H      .   20003    1    
    23    .   1    1    4    4    PHE    HA      H    1     4.65       0.01    .   1    .   .   .   .   4    PHE    HA     .   20003    1    
    24    .   1    1    4    4    PHE    HB2     H    1     3.18       0.01    .   3    .   .   .   .   4    PHE    HB2    .   20003    1    
    25    .   1    1    4    4    PHE    HB3     H    1     2.97       0.01    .   1    .   .   .   .   4    PHE    HB3    .   20003    1    
    26    .   1    1    4    4    PHE    HD1     H    1     7.266      0.01    .   3    .   .   .   .   4    PHE    HD1    .   20003    1    
    27    .   1    1    4    4    PHE    HE1     H    1     7.293      0.01    .   3    .   .   .   .   4    PHE    HE1    .   20003    1    
    28    .   1    1    4    4    PHE    HZ      H    1     7.332      0.01    .   1    .   .   .   .   4    PHE    HZ     .   20003    1    
    29    .   1    1    4    4    PHE    C       C    13    172.062    0.01    .   1    .   .   .   .   4    PHE    C      .   20003    1    
    30    .   1    1    4    4    PHE    CA      C    13    54.79      0.01    .   1    .   .   .   .   4    PHE    CA     .   20003    1    
    31    .   1    1    4    4    PHE    CB      C    13    36.95      0.01    .   1    .   .   .   .   4    PHE    CB     .   20003    1    
    32    .   1    1    4    4    PHE    CD1     C    13    129.387    0.01    .   3    .   .   .   .   4    PHE    CD1    .   20003    1    
    33    .   1    1    4    4    PHE    CE1     C    13    128.971    0.01    .   3    .   .   .   .   4    PHE    CE1    .   20003    1    
    34    .   1    1    4    4    PHE    CG      C    13    136.543    0.01    .   1    .   .   .   .   4    PHE    CG     .   20003    1    
    35    .   1    1    4    4    PHE    CZ      C    13    128.547    0.01    .   1    .   .   .   .   4    PHE    CZ     .   20003    1    
    36    .   1    1    5    5    LEU    H       H    1     7.901      0.01    .   1    .   .   .   .   5    LEU    H      .   20003    1    
    37    .   1    1    5    5    LEU    HA      H    1     4.173      0.01    .   1    .   .   .   .   5    LEU    HA     .   20003    1    
    38    .   1    1    5    5    LEU    HB2     H    1     1.575      0.01    .   1    .   .   .   .   5    LEU    HB     .   20003    1    
    39    .   1    1    5    5    LEU    HB3     H    1     1.575      0.01    .   1    .   .   .   .   5    LEU    HB     .   20003    1    
    40    .   1    1    5    5    LEU    HD11    H    1     0.8439     0.01    .   2    .   .   .   .   5    LEU    HD1    .   20003    1    
    41    .   1    1    5    5    LEU    HD12    H    1     0.8439     0.01    .   2    .   .   .   .   5    LEU    HD1    .   20003    1    
    42    .   1    1    5    5    LEU    HD13    H    1     0.8439     0.01    .   2    .   .   .   .   5    LEU    HD1    .   20003    1    
    43    .   1    1    5    5    LEU    HD21    H    1     0.8704     0.01    .   2    .   .   .   .   5    LEU    HD2    .   20003    1    
    44    .   1    1    5    5    LEU    HD22    H    1     0.8704     0.01    .   2    .   .   .   .   5    LEU    HD2    .   20003    1    
    45    .   1    1    5    5    LEU    HD23    H    1     0.8704     0.01    .   2    .   .   .   .   5    LEU    HD2    .   20003    1    
    46    .   1    1    5    5    LEU    HG      H    1     1.575      0.01    .   1    .   .   .   .   5    LEU    HG     .   20003    1    
    47    .   1    1    5    5    LEU    C       C    13    179.463    0.01    .   1    .   .   .   .   5    LEU    C      .   20003    1    
    48    .   1    1    5    5    LEU    CA      C    13    54.78      0.01    .   1    .   .   .   .   5    LEU    CA     .   20003    1    
    49    .   1    1    5    5    LEU    CB      C    13    40.875     0.01    .   1    .   .   .   .   5    LEU    CB     .   20003    1    
    50    .   1    1    5    5    LEU    CD1     C    13    21.05      0.01    .   2    .   .   .   .   5    LEU    CD1    .   20003    1    
    51    .   1    1    5    5    LEU    CD2     C    13    22.38      0.01    .   2    .   .   .   .   5    LEU    CD2    .   20003    1    
    52    .   1    1    5    5    LEU    CG      C    13    24.528     0.01    .   1    .   .   .   .   5    LEU    CG     .   20003    1    
  stop_

save_