Content for NMR-STAR saveframe, "shift_set_1"

    save_shift_set_1
  _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
  _Assigned_chem_shift_list.Sf_framecode                 shift_set_1
  _Assigned_chem_shift_list.Entry_ID                     4993
  _Assigned_chem_shift_list.ID                           1
  _Assigned_chem_shift_list.Sample_condition_list_ID     1
  _Assigned_chem_shift_list.Sample_condition_list_label  $Ex-cond_1
  _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    $Sample_1   .   4993    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     ACE    CH3     C    13    22.504     0.000    .   1    .   .   .   .   1     ACE    CA      .   4993    1    
    2      .   1    1    1     1     ACE    H1      H    1     2.222      0.000    .   1    .   .   .   .   1     ACE    QA      .   4993    1    
    3      .   1    1    1     1     ACE    H2      H    1     2.222      0.000    .   1    .   .   .   .   1     ACE    QA      .   4993    1    
    4      .   1    1    1     1     ACE    H3      H    1     2.222      0.000    .   1    .   .   .   .   1     ACE    QA      .   4993    1    
    5      .   1    1    2     2     TRP    H       H    1     8.781      0.000    .   1    .   .   .   .   2     TRP    H       .   4993    1    
    6      .   1    1    2     2     TRP    HA      H    1     4.449      0.000    .   1    .   .   .   .   2     TRP    HA      .   4993    1    
    7      .   1    1    2     2     TRP    HB2     H    1     3.295      0.000    .   2    .   .   .   .   2     TRP    HB2     .   4993    1    
    8      .   1    1    2     2     TRP    HB3     H    1     3.363      0.000    .   2    .   .   .   .   2     TRP    HB3     .   4993    1    
    9      .   1    1    2     2     TRP    HD1     H    1     7.553      0.000    .   1    .   .   .   .   2     TRP    HD1     .   4993    1    
    10     .   1    1    2     2     TRP    HE1     H    1     10.717     0.000    .   1    .   .   .   .   2     TRP    HE1     .   4993    1    
    11     .   1    1    2     2     TRP    HE3     H    1     7.497      0.000    .   1    .   .   .   .   2     TRP    HE3     .   4993    1    
    12     .   1    1    2     2     TRP    HZ2     H    1     7.544      0.000    .   1    .   .   .   .   2     TRP    HZ2     .   4993    1    
    13     .   1    1    2     2     TRP    HZ3     H    1     6.994      0.000    .   1    .   .   .   .   2     TRP    HZ3     .   4993    1    
    14     .   1    1    2     2     TRP    HH2     H    1     7.131      0.000    .   1    .   .   .   .   2     TRP    HH2     .   4993    1    
    15     .   1    1    2     2     TRP    CA      C    13    57.467     0.000    .   1    .   .   .   .   2     TRP    CA      .   4993    1    
    16     .   1    1    2     2     TRP    CB      C    13    27.014     0.015    .   1    .   .   .   .   2     TRP    CB      .   4993    1    
    17     .   1    1    2     2     TRP    CD1     C    13    124.607    0.000    .   1    .   .   .   .   2     TRP    CD1     .   4993    1    
    18     .   1    1    2     2     TRP    CE3     C    13    117.397    0.000    .   1    .   .   .   .   2     TRP    CE3     .   4993    1    
    19     .   1    1    2     2     TRP    CZ2     C    13    112.033    0.000    .   1    .   .   .   .   2     TRP    CZ2     .   4993    1    
    20     .   1    1    2     2     TRP    CZ3     C    13    118.560    0.000    .   1    .   .   .   .   2     TRP    CZ3     .   4993    1    
    21     .   1    1    2     2     TRP    CH2     C    13    125.619    0.000    .   1    .   .   .   .   2     TRP    CH2     .   4993    1    
    22     .   1    1    2     2     TRP    N       N    15    128.321    0.000    .   1    .   .   .   .   2     TRP    N       .   4993    1    
    23     .   1    1    2     2     TRP    NE1     N    15    130.196    0.000    .   1    .   .   .   .   2     TRP    NE1     .   4993    1    
    24     .   1    1    3     3     ILE    H       H    1     8.459      0.000    .   1    .   .   .   .   3     ILE    H       .   4993    1    
    25     .   1    1    3     3     ILE    HA      H    1     3.835      0.000    .   1    .   .   .   .   3     ILE    HA      .   4993    1    
    26     .   1    1    3     3     ILE    HB      H    1     1.898      0.000    .   1    .   .   .   .   3     ILE    HB      .   4993    1    
    27     .   1    1    3     3     ILE    HG12    H    1     1.178      0.000    .   2    .   .   .   .   3     ILE    HG12    .   4993    1    
    28     .   1    1    3     3     ILE    HG13    H    1     1.494      0.000    .   2    .   .   .   .   3     ILE    HG13    .   4993    1    
    29     .   1    1    3     3     ILE    HG21    H    1     0.920      0.000    .   1    .   .   .   .   3     ILE    QG2     .   4993    1    
    30     .   1    1    3     3     ILE    HG22    H    1     0.920      0.000    .   1    .   .   .   .   3     ILE    QG2     .   4993    1    
    31     .   1    1    3     3     ILE    HG23    H    1     0.920      0.000    .   1    .   .   .   .   3     ILE    QG2     .   4993    1    
    32     .   1    1    3     3     ILE    HD11    H    1     0.912      0.000    .   1    .   .   .   .   3     ILE    QD1     .   4993    1    
    33     .   1    1    3     3     ILE    HD12    H    1     0.912      0.000    .   1    .   .   .   .   3     ILE    QD1     .   4993    1    
    34     .   1    1    3     3     ILE    HD13    H    1     0.912      0.000    .   1    .   .   .   .   3     ILE    QD1     .   4993    1    
    35     .   1    1    3     3     ILE    CA      C    13    61.577     0.000    .   1    .   .   .   .   3     ILE    CA      .   4993    1    
    36     .   1    1    3     3     ILE    CB      C    13    34.085     0.000    .   1    .   .   .   .   3     ILE    CB      .   4993    1    
    37     .   1    1    3     3     ILE    CG1     C    13    26.385     0.000    .   1    .   .   .   .   3     ILE    CG1     .   4993    1    
    38     .   1    1    3     3     ILE    CG2     C    13    64.906     0.000    .   1    .   .   .   .   3     ILE    CG2     .   4993    1    
    39     .   1    1    3     3     ILE    CD1     C    13    14.981     0.000    .   1    .   .   .   .   3     ILE    CD1     .   4993    1    
    40     .   1    1    3     3     ILE    N       N    15    118.242    0.000    .   1    .   .   .   .   3     ILE    N       .   4993    1    
    41     .   1    1    4     4     GLN    H       H    1     8.195      0.000    .   1    .   .   .   .   4     GLN    H       .   4993    1    
    42     .   1    1    4     4     GLN    HA      H    1     4.013      0.000    .   1    .   .   .   .   4     GLN    HA      .   4993    1    
    43     .   1    1    4     4     GLN    HB2     H    1     2.242      0.000    .   2    .   .   .   .   4     GLN    HB2     .   4993    1    
    44     .   1    1    4     4     GLN    HB3     H    1     2.135      0.000    .   2    .   .   .   .   4     GLN    HB3     .   4993    1    
    45     .   1    1    4     4     GLN    HG2     H    1     2.516      0.000    .   1    .   .   .   .   4     GLN    HG2     .   4993    1    
    46     .   1    1    4     4     GLN    HG3     H    1     2.516      0.000    .   1    .   .   .   .   4     GLN    HG3     .   4993    1    
    47     .   1    1    4     4     GLN    HE21    H    1     7.601      0.000    .   2    .   .   .   .   4     GLN    HE21    .   4993    1    
    48     .   1    1    4     4     GLN    HE22    H    1     6.911      0.000    .   2    .   .   .   .   4     GLN    HE22    .   4993    1    
    49     .   1    1    4     4     GLN    CA      C    13    57.517     0.000    .   1    .   .   .   .   4     GLN    CA      .   4993    1    
    50     .   1    1    4     4     GLN    CB      C    13    25.546     0.007    .   1    .   .   .   .   4     GLN    CB      .   4993    1    
    51     .   1    1    4     4     GLN    CG      C    13    31.713     0.000    .   1    .   .   .   .   4     GLN    CG      .   4993    1    
    52     .   1    1    4     4     GLN    N       N    15    116.367    0.000    .   1    .   .   .   .   4     GLN    N       .   4993    1    
    53     .   1    1    4     4     GLN    NE2     N    15    111.679    0.000    .   1    .   .   .   .   4     GLN    NE2     .   4993    1    
    54     .   1    1    5     5     DIV    H       H    1     7.916      0.000    .   1    .   .   .   .   5     DIV    H       .   4993    1    
    55     .   1    1    5     5     DIV    HB11    H    1     2.327      0.000    .   2    .   .   .   .   5     DIV    HB12    .   4993    1    
    56     .   1    1    5     5     DIV    HB12    H    1     1.882      0.000    .   2    .   .   .   .   5     DIV    HB13    .   4993    1    
    57     .   1    1    5     5     DIV    CB1     C    13    25.641     0.000    .   1    .   .   .   .   5     DIV    CB1     .   4993    1    
    58     .   1    1    5     5     DIV    CB2     C    13    22.414     0.000    .   1    .   .   .   .   5     DIV    CB2     .   4993    1    
    59     .   1    1    5     5     DIV    CG1     C    13    62.186     0.000    .   1    .   .   .   .   5     DIV    CG1     .   4993    1    
    60     .   1    1    5     5     DIV    N       N    15    126.524    0.000    .   1    .   .   .   .   5     DIV    N       .   4993    1    
    61     .   1    1    5     5     DIV    HB21    H    1     1.603      0.000    .   1    .   .   .   .   5     DIV    QB2     .   4993    1    
    62     .   1    1    5     5     DIV    HB22    H    1     1.603      0.000    .   1    .   .   .   .   5     DIV    QB2     .   4993    1    
    63     .   1    1    5     5     DIV    HB23    H    1     1.603      0.000    .   1    .   .   .   .   5     DIV    QB2     .   4993    1    
    64     .   1    1    5     5     DIV    HG11    H    1     0.899      0.000    .   1    .   .   .   .   5     DIV    QG1     .   4993    1    
    65     .   1    1    5     5     DIV    HG12    H    1     0.899      0.000    .   1    .   .   .   .   5     DIV    QG1     .   4993    1    
    66     .   1    1    5     5     DIV    HG13    H    1     0.899      0.000    .   1    .   .   .   .   5     DIV    QG1     .   4993    1    
    67     .   1    1    6     6     ILE    HA      H    1     3.879      0.000    .   1    .   .   .   .   6     ILE    HA      .   4993    1    
    68     .   1    1    6     6     ILE    HB      H    1     2.084      0.000    .   1    .   .   .   .   6     ILE    HB      .   4993    1    
    69     .   1    1    6     6     ILE    HG12    H    1     1.466      0.000    .   2    .   .   .   .   6     ILE    HG12    .   4993    1    
    70     .   1    1    6     6     ILE    HG13    H    1     1.931      0.000    .   2    .   .   .   .   6     ILE    HG13    .   4993    1    
    71     .   1    1    6     6     ILE    HG21    H    1     1.093      0.000    .   1    .   .   .   .   6     ILE    QG2     .   4993    1    
    72     .   1    1    6     6     ILE    HG22    H    1     1.093      0.000    .   1    .   .   .   .   6     ILE    QG2     .   4993    1    
    73     .   1    1    6     6     ILE    HG23    H    1     1.093      0.000    .   1    .   .   .   .   6     ILE    QG2     .   4993    1    
    74     .   1    1    6     6     ILE    HD11    H    1     1.029      0.000    .   1    .   .   .   .   6     ILE    QD1     .   4993    1    
    75     .   1    1    6     6     ILE    HD12    H    1     1.029      0.000    .   1    .   .   .   .   6     ILE    QD1     .   4993    1    
    76     .   1    1    6     6     ILE    HD13    H    1     1.029      0.000    .   1    .   .   .   .   6     ILE    QD1     .   4993    1    
    77     .   1    1    6     6     ILE    CA      C    13    61.896     0.000    .   1    .   .   .   .   6     ILE    CA      .   4993    1    
    78     .   1    1    6     6     ILE    CB      C    13    35.444     0.000    .   1    .   .   .   .   6     ILE    CB      .   4993    1    
    79     .   1    1    6     6     ILE    CG1     C    13    26.695     0.021    .   1    .   .   .   .   6     ILE    CG1     .   4993    1    
    80     .   1    1    6     6     ILE    CG2     C    13    15.543     0.000    .   1    .   .   .   .   6     ILE    CG2     .   4993    1    
    81     .   1    1    6     6     ILE    CD1     C    13    65.809     0.000    .   1    .   .   .   .   6     ILE    CD1     .   4993    1    
    82     .   1    1    6     6     ILE    N       N    15    114.023    0.000    .   1    .   .   .   .   6     ILE    N       .   4993    1    
    83     .   1    1    7     7     THR    H       H    1     8.209      0.000    .   1    .   .   .   .   7     THR    H       .   4993    1    
    84     .   1    1    7     7     THR    HA      H    1     3.845      0.000    .   1    .   .   .   .   7     THR    HA      .   4993    1    
    85     .   1    1    7     7     THR    HB      H    1     4.387      0.000    .   1    .   .   .   .   7     THR    HB      .   4993    1    
    86     .   1    1    7     7     THR    HG21    H    1     1.338      0.000    .   1    .   .   .   .   7     THR    QG2     .   4993    1    
    87     .   1    1    7     7     THR    HG22    H    1     1.338      0.000    .   1    .   .   .   .   7     THR    QG2     .   4993    1    
    88     .   1    1    7     7     THR    HG23    H    1     1.338      0.000    .   1    .   .   .   .   7     THR    QG2     .   4993    1    
    89     .   1    1    7     7     THR    CA      C    13    65.423     0.000    .   1    .   .   .   .   7     THR    CA      .   4993    1    
    90     .   1    1    7     7     THR    CB      C    13    66.065     0.000    .   1    .   .   .   .   7     THR    CB      .   4993    1    
    91     .   1    1    7     7     THR    CG2     C    13    18.812     0.000    .   1    .   .   .   .   7     THR    CG2     .   4993    1    
    92     .   1    1    7     7     THR    N       N    15    122.383    0.000    .   1    .   .   .   .   7     THR    N       .   4993    1    
    93     .   1    1    8     8     AIB    H       H    1     7.872      0.000    .   1    .   .   .   .   8     AIB    H       .   4993    1    
    94     .   1    1    8     8     AIB    CB1     C    13    26.858     0.000    .   1    .   .   .   .   8     AIB    CB1     .   4993    1    
    95     .   1    1    8     8     AIB    CB2     C    13    22.239     0.000    .   1    .   .   .   .   8     AIB    CB2     .   4993    1    
    96     .   1    1    8     8     AIB    N       N    15    130.275    0.000    .   1    .   .   .   .   8     AIB    N       .   4993    1    
    97     .   1    1    8     8     AIB    HB11    H    1     1.658      0.000    .   2    .   .   .   .   8     AIB    QB1     .   4993    1    
    98     .   1    1    8     8     AIB    HB12    H    1     1.658      0.000    .   2    .   .   .   .   8     AIB    QB1     .   4993    1    
    99     .   1    1    8     8     AIB    HB13    H    1     1.658      0.000    .   2    .   .   .   .   8     AIB    QB1     .   4993    1    
    100    .   1    1    8     8     AIB    HB21    H    1     1.634      0.000    .   2    .   .   .   .   8     AIB    QB2     .   4993    1    
    101    .   1    1    8     8     AIB    HB22    H    1     1.634      0.000    .   2    .   .   .   .   8     AIB    QB2     .   4993    1    
    102    .   1    1    8     8     AIB    HB23    H    1     1.634      0.000    .   2    .   .   .   .   8     AIB    QB2     .   4993    1    
    103    .   1    1    9     9     LEU    H       H    1     7.492      0.000    .   1    .   .   .   .   9     LEU    H       .   4993    1    
    104    .   1    1    9     9     LEU    HA      H    1     4.301      0.000    .   1    .   .   .   .   9     LEU    HA      .   4993    1    
    105    .   1    1    9     9     LEU    HB2     H    1     1.931      0.000    .   2    .   .   .   .   9     LEU    HB2     .   4993    1    
    106    .   1    1    9     9     LEU    HB3     H    1     1.671      0.000    .   2    .   .   .   .   9     LEU    HB3     .   4993    1    
    107    .   1    1    9     9     LEU    HG      H    1     2.016      0.000    .   1    .   .   .   .   9     LEU    HG      .   4993    1    
    108    .   1    1    9     9     LEU    HD11    H    1     0.983      0.000    .   2    .   .   .   .   9     LEU    QD1     .   4993    1    
    109    .   1    1    9     9     LEU    HD12    H    1     0.983      0.000    .   2    .   .   .   .   9     LEU    QD1     .   4993    1    
    110    .   1    1    9     9     LEU    HD13    H    1     0.983      0.000    .   2    .   .   .   .   9     LEU    QD1     .   4993    1    
    111    .   1    1    9     9     LEU    HD21    H    1     0.956      0.000    .   2    .   .   .   .   9     LEU    QD2     .   4993    1    
    112    .   1    1    9     9     LEU    HD22    H    1     0.956      0.000    .   2    .   .   .   .   9     LEU    QD2     .   4993    1    
    113    .   1    1    9     9     LEU    HD23    H    1     0.956      0.000    .   2    .   .   .   .   9     LEU    QD2     .   4993    1    
    114    .   1    1    9     9     LEU    CA      C    13    53.524     0.000    .   1    .   .   .   .   9     LEU    CA      .   4993    1    
    115    .   1    1    9     9     LEU    CB      C    13    40.867     0.000    .   1    .   .   .   .   9     LEU    CB      .   4993    1    
    116    .   1    1    9     9     LEU    CG      C    13    24.345     0.000    .   1    .   .   .   .   9     LEU    CG      .   4993    1    
    117    .   1    1    9     9     LEU    CD1     C    13    22.842     0.000    .   1    .   .   .   .   9     LEU    CD1     .   4993    1    
    118    .   1    1    9     9     LEU    CD2     C    13    20.972     0.000    .   1    .   .   .   .   9     LEU    CD2     .   4993    1    
    119    .   1    1    9     9     LEU    N       N    15    114.546    0.000    .   1    .   .   .   .   9     LEU    N       .   4993    1    
    120    .   1    1    10    10    AIB    H       H    1     8.195      0.000    .   1    .   .   .   .   10    AIB    H       .   4993    1    
    121    .   1    1    10    10    AIB    CB1     C    13    23.257     0.000    .   1    .   .   .   .   10    AIB    CB1     .   4993    1    
    122    .   1    1    10    10    AIB    CB2     C    13    25.567     0.000    .   1    .   .   .   .   10    AIB    CB2     .   4993    1    
    123    .   1    1    10    10    AIB    N       N    15    131.994    0.000    .   1    .   .   .   .   10    AIB    N       .   4993    1    
    124    .   1    1    10    10    AIB    HB11    H    1     1.706      0.000    .   2    .   .   .   .   10    AIB    QB1     .   4993    1    
    125    .   1    1    10    10    AIB    HB12    H    1     1.706      0.000    .   2    .   .   .   .   10    AIB    QB1     .   4993    1    
    126    .   1    1    10    10    AIB    HB13    H    1     1.706      0.000    .   2    .   .   .   .   10    AIB    QB1     .   4993    1    
    127    .   1    1    10    10    AIB    HB21    H    1     1.612      0.000    .   2    .   .   .   .   10    AIB    QB2     .   4993    1    
    128    .   1    1    10    10    AIB    HB22    H    1     1.612      0.000    .   2    .   .   .   .   10    AIB    QB2     .   4993    1    
    129    .   1    1    10    10    AIB    HB23    H    1     1.612      0.000    .   2    .   .   .   .   10    AIB    QB2     .   4993    1    
    130    .   1    1    11    11    HYP    HB2     H    1     2.082      0.000    .   2    .   .   .   .   11    HYP    HB2     .   4993    1    
    131    .   1    1    11    11    HYP    HB3     H    1     2.546      0.000    .   2    .   .   .   .   11    HYP    HB3     .   4993    1    
    132    .   1    1    11    11    HYP    HD22    H    1     3.635      0.000    .   2    .   .   .   .   11    HYP    HD2     .   4993    1    
    133    .   1    1    11    11    HYP    HD23    H    1     4.193      0.000    .   2    .   .   .   .   11    HYP    HD3     .   4993    1    
    134    .   1    1    11    11    HYP    CB      C    13    36.150     0.013    .   1    .   .   .   .   11    HYP    CB      .   4993    1    
    135    .   1    1    11    11    HYP    CD      C    13    57.073     0.008    .   1    .   .   .   .   11    HYP    CD      .   4993    1    
    136    .   1    1    12    12    GLN    H       H    1     8.466      0.000    .   1    .   .   .   .   12    GLN    H       .   4993    1    
    137    .   1    1    12    12    GLN    HA      H    1     4.526      0.000    .   1    .   .   .   .   12    GLN    HA      .   4993    1    
    138    .   1    1    12    12    GLN    HB2     H    1     2.128      0.000    .   1    .   .   .   .   12    GLN    HB2     .   4993    1    
    139    .   1    1    12    12    GLN    HB3     H    1     2.128      0.000    .   1    .   .   .   .   12    GLN    HB3     .   4993    1    
    140    .   1    1    12    12    GLN    HG2     H    1     2.516      0.000    .   2    .   .   .   .   12    GLN    HG2     .   4993    1    
    141    .   1    1    12    12    GLN    HG3     H    1     2.439      0.000    .   2    .   .   .   .   12    GLN    HG3     .   4993    1    
    142    .   1    1    12    12    GLN    HE21    H    1     7.491      0.000    .   2    .   .   .   .   12    GLN    HE21    .   4993    1    
    143    .   1    1    12    12    GLN    HE22    H    1     6.728      0.000    .   2    .   .   .   .   12    GLN    HE22    .   4993    1    
    144    .   1    1    12    12    GLN    CA      C    13    52.602     0.000    .   1    .   .   .   .   12    GLN    CA      .   4993    1    
    145    .   1    1    12    12    GLN    CB      C    13    26.388     0.004    .   1    .   .   .   .   12    GLN    CB      .   4993    1    
    146    .   1    1    12    12    GLN    CG      C    13    31.420     0.000    .   1    .   .   .   .   12    GLN    CG      .   4993    1    
    147    .   1    1    12    12    GLN    N       N    15    113.085    0.000    .   1    .   .   .   .   12    GLN    N       .   4993    1    
    148    .   1    1    12    12    GLN    NE2     N    15    110.194    0.000    .   1    .   .   .   .   12    GLN    NE2     .   4993    1    
    149    .   1    1    13    13    AIB    H       H    1     7.791      0.000    .   1    .   .   .   .   13    AIB    H       .   4993    1    
    150    .   1    1    13    13    AIB    CB1     C    13    24.065     0.000    .   1    .   .   .   .   13    AIB    CB1     .   4993    1    
    151    .   1    1    13    13    AIB    CB2     C    13    25.769     0.000    .   1    .   .   .   .   13    AIB    CB2     .   4993    1    
    152    .   1    1    13    13    AIB    N       N    15    131.447    0.000    .   1    .   .   .   .   13    AIB    N       .   4993    1    
    153    .   1    1    13    13    AIB    HB11    H    1     1.672      0.000    .   2    .   .   .   .   13    AIB    QB1     .   4993    1    
    154    .   1    1    13    13    AIB    HB12    H    1     1.672      0.000    .   2    .   .   .   .   13    AIB    QB1     .   4993    1    
    155    .   1    1    13    13    AIB    HB13    H    1     1.672      0.000    .   2    .   .   .   .   13    AIB    QB1     .   4993    1    
    156    .   1    1    13    13    AIB    HB21    H    1     1.579      0.000    .   2    .   .   .   .   13    AIB    QB2     .   4993    1    
    157    .   1    1    13    13    AIB    HB22    H    1     1.579      0.000    .   2    .   .   .   .   13    AIB    QB2     .   4993    1    
    158    .   1    1    13    13    AIB    HB23    H    1     1.579      0.000    .   2    .   .   .   .   13    AIB    QB2     .   4993    1    
    159    .   1    1    14    14    HYP    HB2     H    1     2.014      0.000    .   2    .   .   .   .   14    HYP    HB2     .   4993    1    
    160    .   1    1    14    14    HYP    HB3     H    1     2.485      0.000    .   2    .   .   .   .   14    HYP    HB3     .   4993    1    
    161    .   1    1    14    14    HYP    HD22    H    1     3.635      0.000    .   2    .   .   .   .   14    HYP    HD2     .   4993    1    
    162    .   1    1    14    14    HYP    HD23    H    1     3.835      0.000    .   2    .   .   .   .   14    HYP    HD3     .   4993    1    
    163    .   1    1    14    14    HYP    CB      C    13    36.990     0.000    .   1    .   .   .   .   14    HYP    CB      .   4993    1    
    164    .   1    1    14    14    HYP    CD      C    13    56.561     0.000    .   1    .   .   .   .   14    HYP    CD      .   4993    1    
    165    .   1    1    15    15    AIB    H       H    1     8.158      0.000    .   1    .   .   .   .   15    AIB    H       .   4993    1    
    166    .   1    1    15    15    AIB    CB1     C    13    23.222     0.000    .   1    .   .   .   .   15    AIB    CB1     .   4993    1    
    167    .   1    1    15    15    AIB    CB2     C    13    24.961     0.000    .   1    .   .   .   .   15    AIB    CB2     .   4993    1    
    168    .   1    1    15    15    AIB    N       N    15    129.024    0.000    .   1    .   .   .   .   15    AIB    N       .   4993    1    
    169    .   1    1    15    15    AIB    HB11    H    1     1.641      0.000    .   2    .   .   .   .   15    AIB    QB1     .   4993    1    
    170    .   1    1    15    15    AIB    HB12    H    1     1.641      0.000    .   2    .   .   .   .   15    AIB    QB1     .   4993    1    
    171    .   1    1    15    15    AIB    HB13    H    1     1.641      0.000    .   2    .   .   .   .   15    AIB    QB1     .   4993    1    
    172    .   1    1    15    15    AIB    HB21    H    1     1.532      0.000    .   2    .   .   .   .   15    AIB    QB2     .   4993    1    
    173    .   1    1    15    15    AIB    HB22    H    1     1.532      0.000    .   2    .   .   .   .   15    AIB    QB2     .   4993    1    
    174    .   1    1    15    15    AIB    HB23    H    1     1.532      0.000    .   2    .   .   .   .   15    AIB    QB2     .   4993    1    
    175    .   1    1    16    16    PRO    HA      H    1     4.348      0.000    .   1    .   .   .   .   16    PRO    HA      .   4993    1    
    176    .   1    1    16    16    PRO    HB2     H    1     0.987      0.000    .   2    .   .   .   .   16    PRO    HB2     .   4993    1    
    177    .   1    1    16    16    PRO    HB3     H    1     1.947      0.000    .   2    .   .   .   .   16    PRO    HB3     .   4993    1    
    178    .   1    1    16    16    PRO    HD2     H    1     3.985      0.000    .   2    .   .   .   .   16    PRO    HD2     .   4993    1    
    179    .   1    1    16    16    PRO    HD3     H    1     3.769      0.000    .   2    .   .   .   .   16    PRO    HD3     .   4993    1    
    180    .   1    1    16    16    PRO    CA      C    13    62.382     0.000    .   1    .   .   .   .   16    PRO    CA      .   4993    1    
    181    .   1    1    16    16    PRO    CB      C    13    28.716     0.013    .   1    .   .   .   .   16    PRO    CB      .   4993    1    
    182    .   1    1    16    16    PRO    CD      C    13    48.423     0.000    .   1    .   .   .   .   16    PRO    CD      .   4993    1    
    183    .   1    1    17    17    PHL    H       H    1     7.180      0.000    .   1    .   .   .   .   17    PHL    H       .   4993    1    
    184    .   1    1    17    17    PHL    H2      H    1     3.748      0.000    .   1    .   .   .   .   17    PHL    H2      .   4993    1    
    185    .   1    1    17    17    PHL    HA      H    1     4.210      0.000    .   1    .   .   .   .   17    PHL    HA      .   4993    1    
    186    .   1    1    17    17    PHL    HB2     H    1     2.673      0.000    .   2    .   .   .   .   17    PHL    HB2     .   4993    1    
    187    .   1    1    17    17    PHL    HB3     H    1     3.183      0.000    .   2    .   .   .   .   17    PHL    HB3     .   4993    1    
    188    .   1    1    17    17    PHL    HD1     H    1     7.449      0.000    .   1    .   .   .   .   17    PHL    HD1     .   4993    1    
    189    .   1    1    17    17    PHL    HD2     H    1     7.449      0.000    .   1    .   .   .   .   17    PHL    HD2     .   4993    1    
    190    .   1    1    17    17    PHL    HE1     H    1     7.360      0.000    .   1    .   .   .   .   17    PHL    HE1     .   4993    1    
    191    .   1    1    17    17    PHL    HE2     H    1     7.360      0.000    .   1    .   .   .   .   17    PHL    HE2     .   4993    1    
    192    .   1    1    17    17    PHL    HZ      H    1     7.134      0.000    .   1    .   .   .   .   17    PHL    HZ      .   4993    1    
    193    .   1    1    17    17    PHL    C       C    13    64.279     0.000    .   1    .   .   .   .   17    PHL    C       .   4993    1    
    194    .   1    1    17    17    PHL    CA      C    13    53.457     0.000    .   1    .   .   .   .   17    PHL    CA      .   4993    1    
    195    .   1    1    17    17    PHL    CB      C    13    37.072     0.015    .   1    .   .   .   .   17    PHL    CB      .   4993    1    
    196    .   1    1    17    17    PHL    CD1     C    13    129.971    0.000    .   1    .   .   .   .   17    PHL    CD1     .   4993    1    
    197    .   1    1    17    17    PHL    CE1     C    13    128.251    0.000    .   1    .   .   .   .   17    PHL    CE1     .   4993    1    
    198    .   1    1    17    17    PHL    CZ      C    13    121.242    0.000    .   1    .   .   .   .   17    PHL    CZ      .   4993    1    
    199    .   1    1    17    17    PHL    N       N    15    118.004    0.000    .   1    .   .   .   .   17    PHL    N       .   4993    1    
  stop_

save_