###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_chemical_shift_set_1
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chemical_shift_set_1
   _Assigned_chem_shift_list.Entry_ID                     4604
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_ref_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                      .
   _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   .   4604   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   H1     H   1    2.14    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     2     .   1   1   1    1    ACE   H2     H   1    2.14    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     3     .   1   1   1    1    ACE   H3     H   1    2.14    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     4     .   1   1   2    2    PHE   H      H   1    8.86    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     5     .   1   1   2    2    PHE   HA     H   1    4.20    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     6     .   1   1   2    2    PHE   CB     C   13   39.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     7     .   1   1   2    2    PHE   HB2    H   1    3.20    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     8     .   1   1   2    2    PHE   HB3    H   1    3.01    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     9     .   1   1   2    2    PHE   CG     C   13   139.4   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     10    .   1   1   2    2    PHE   CD1    C   13   132.1   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     11    .   1   1   2    2    PHE   HD1    H   1    7.23    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     12    .   1   1   2    2    PHE   CE1    C   13   130.8   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     13    .   1   1   2    2    PHE   HE1    H   1    7.20    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     14    .   1   1   2    2    PHE   CZ     C   13   129.1   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     15    .   1   1   2    2    PHE   HZ     H   1    7.12    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     16    .   1   1   2    2    PHE   CE2    C   13   130.8   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     17    .   1   1   2    2    PHE   HE2    H   1    7.20    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     18    .   1   1   2    2    PHE   CD2    C   13   132.1   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     19    .   1   1   2    2    PHE   HD2    H   1    7.23    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     20    .   1   1   3    3    AIB   H      H   1    8.72    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     21    .   1   1   3    3    AIB   CA     C   13   58.5    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     22    .   1   1   3    3    AIB   HB11   H   1    1.45    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     23    .   1   1   3    3    AIB   CB1    C   13   28.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     24    .   1   1   3    3    AIB   HB21   H   1    1.31    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     25    .   1   1   3    3    AIB   CB2    C   13   25.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     26    .   1   1   3    3    AIB   C      C   13   179.2   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     27    .   1   1   4    4    SER   H      H   1    7.51    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     28    .   1   1   4    4    SER   HA     H   1    4.04    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     29    .   1   1   4    4    SER   CB     C   13   63.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     30    .   1   1   4    4    SER   HB2    H   1    3.84    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     31    .   1   1   4    4    SER   HB3    H   1    3.84    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     32    .   1   1   5    5    AIB   H      H   1    7.93    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     33    .   1   1   5    5    AIB   CA     C   13   58.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     34    .   1   1   5    5    AIB   HB11   H   1    1.48    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     35    .   1   1   5    5    AIB   CB1    C   13   29.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     36    .   1   1   5    5    AIB   HB21   H   1    1.40    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     37    .   1   1   5    5    AIB   CB2    C   13   24.8    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     38    .   1   1   5    5    AIB   C      C   13   179.8   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     39    .   1   1   6    6    DIV   H      H   1    8.06    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     40    .   1   1   6    6    DIV   CA     C   13   61.3    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     41    .   1   1   6    6    DIV   HB11   H   1    1.19    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     42    .   1   1   6    6    DIV   CB1    C   13   25.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     43    .   1   1   6    6    DIV   CB2    C   13   27.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     44    .   1   1   6    6    DIV   HB22   H   1    2.23    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     45    .   1   1   6    6    DIV   HB23   H   1    1.59    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     46    .   1   1   6    6    DIV   HG11   H   1    0.63    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     47    .   1   1   6    6    DIV   HG12   H   1    0.63    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     48    .   1   1   6    6    DIV   HG13   H   1    0.63    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     49    .   1   1   6    6    DIV   CG1    C   13   9.7     0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     50    .   1   1   6    6    DIV   C      C   13   180.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     51    .   1   1   7    7    LEU   H      H   1    7.61    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     52    .   1   1   7    7    LEU   CA     C   13   58.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     53    .   1   1   7    7    LEU   HA     H   1    4.00    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     54    .   1   1   7    7    LEU   CB     C   13   41.8    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     55    .   1   1   7    7    LEU   HB2    H   1    1.89    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     56    .   1   1   7    7    LEU   HB3    H   1    1.67    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     57    .   1   1   7    7    LEU   CG     C   13   27.4    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     58    .   1   1   7    7    LEU   HG     H   1    1.90    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     59    .   1   1   7    7    LEU   HD11   H   1    0.89    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     60    .   1   1   7    7    LEU   HD12   H   1    0.89    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     61    .   1   1   7    7    LEU   HD13   H   1    0.89    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     62    .   1   1   7    7    LEU   HD21   H   1    0.95    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     63    .   1   1   7    7    LEU   HD22   H   1    0.95    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     64    .   1   1   7    7    LEU   HD23   H   1    0.95    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     65    .   1   1   7    7    LEU   CD1    C   13   23.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     66    .   1   1   7    7    LEU   CD2    C   13   25.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     67    .   1   1   8    8    GLN   H      H   1    7.93    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     68    .   1   1   8    8    GLN   HA     H   1    4.11    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     69    .   1   1   8    8    GLN   CB     C   13   28.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     70    .   1   1   8    8    GLN   HB2    H   1    2.12    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     71    .   1   1   8    8    GLN   HB3    H   1    2.17    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     72    .   1   1   8    8    GLN   CG     C   13   34.4    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     73    .   1   1   8    8    GLN   HG2    H   1    2.36    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     74    .   1   1   8    8    GLN   HG3    H   1    2.51    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     75    .   1   1   8    8    GLN   CD     C   13   179.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     76    .   1   1   8    8    GLN   HE21   H   1    6.70    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     77    .   1   1   8    8    GLN   HE22   H   1    7.35    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     78    .   1   1   9    9    GLY   H      H   1    8.17    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     79    .   1   1   9    9    GLY   HA2    H   1    3.83    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     80    .   1   1   9    9    GLY   HA3    H   1    3.58    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     81    .   1   1   10   10   AIB   H      H   1    8.45    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     82    .   1   1   10   10   AIB   CA     C   13   58.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     83    .   1   1   10   10   AIB   HB11   H   1    1.49    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     84    .   1   1   10   10   AIB   CB1    C   13   28.8    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     85    .   1   1   10   10   AIB   HB21   H   1    1.41    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     86    .   1   1   10   10   AIB   CB2    C   13   25.3    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     87    .   1   1   10   10   AIB   C      C   13   178.3   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     88    .   1   1   10   10   AIB   N      N   15   132.0   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     89    .   1   1   11   11   AIB   H      H   1    7.91    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     90    .   1   1   11   11   AIB   CA     C   13   59.6    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     91    .   1   1   11   11   AIB   HB11   H   1    1.53    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     92    .   1   1   11   11   AIB   CB1    C   13   29.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     93    .   1   1   11   11   AIB   HB21   H   1    1.50    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     94    .   1   1   11   11   AIB   CB2    C   13   25.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     95    .   1   1   11   11   AIB   C      C   13   180.6   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     96    .   1   1   11   11   AIB   N      N   15   125.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     97    .   1   1   12   12   ALA   H      H   1    7.64    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     98    .   1   1   12   12   ALA   CA     C   13   54.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     99    .   1   1   12   12   ALA   HA     H   1    4.14    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     100   .   1   1   12   12   ALA   HB1    H   1    1.53    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     101   .   1   1   12   12   ALA   HB2    H   1    1.53    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     102   .   1   1   12   12   ALA   HB3    H   1    1.53    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     103   .   1   1   12   12   ALA   CB     C   13   19.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     104   .   1   1   12   12   ALA   C      C   13   178.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     105   .   1   1   13   13   ALA   H      H   1    7.94    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     106   .   1   1   13   13   ALA   CA     C   13   52.3    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     107   .   1   1   13   13   ALA   HA     H   1    4.34    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     108   .   1   1   13   13   ALA   HB1    H   1    1.43    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     109   .   1   1   13   13   ALA   HB2    H   1    1.43    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     110   .   1   1   13   13   ALA   HB3    H   1    1.43    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     111   .   1   1   13   13   ALA   CB     C   13   19.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     112   .   1   1   13   13   ALA   C      C   13   176.3   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     113   .   1   1   14   14   AIB   H      H   1    7.71    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     114   .   1   1   14   14   AIB   CA     C   13   59.0    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     115   .   1   1   14   14   AIB   HB11   H   1    1.54    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     116   .   1   1   14   14   AIB   CB1    C   13   28.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     117   .   1   1   14   14   AIB   HB21   H   1    1.47    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     118   .   1   1   14   14   AIB   CB2    C   13   26.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     119   .   1   1   14   14   AIB   C      C   13   176.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     120   .   1   1   14   14   AIB   N      N   15   128.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     121   .   1   1   15   15   PRO   CD     C   13   52.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     122   .   1   1   15   15   PRO   HA     H   1    4.25    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     123   .   1   1   15   15   PRO   CB     C   13   31.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     124   .   1   1   15   15   PRO   HB2    H   1    2.39    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     125   .   1   1   15   15   PRO   HB3    H   1    1.73    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     126   .   1   1   15   15   PRO   CG     C   13   28.7    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     127   .   1   1   15   15   PRO   HG2    H   1    2.10    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     128   .   1   1   15   15   PRO   HG3    H   1    1.95    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     129   .   1   1   15   15   PRO   HD2    H   1    3.82    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     130   .   1   1   15   15   PRO   HD3    H   1    3.47    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     131   .   1   1   16   16   AIB   H      H   1    7.90    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     132   .   1   1   16   16   AIB   CA     C   13   59.3    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     133   .   1   1   16   16   AIB   HB11   H   1    1.45    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     134   .   1   1   16   16   AIB   CB1    C   13   29.4    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     135   .   1   1   16   16   AIB   HB21   H   1    1.46    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     136   .   1   1   16   16   AIB   CB2    C   13   25.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     137   .   1   1   16   16   AIB   C      C   13   179.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     138   .   1   1   17   17   AIB   H      H   1    7.87    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     139   .   1   1   17   17   AIB   CA     C   13   59.1    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     140   .   1   1   17   17   AIB   HB11   H   1    1.49    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     141   .   1   1   17   17   AIB   CB1    C   13   29.4    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     142   .   1   1   17   17   AIB   HB21   H   1    1.40    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     143   .   1   1   17   17   AIB   CB2    C   13   25.4    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     144   .   1   1   17   17   AIB   C      C   13   178.9   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     145   .   1   1   18   18   AIB   H      H   1    7.45    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     146   .   1   1   18   18   AIB   CA     C   13   58.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     147   .   1   1   18   18   AIB   HB11   H   1    1.54    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     148   .   1   1   18   18   AIB   CB1    C   13   29.9    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     149   .   1   1   18   18   AIB   HB21   H   1    1.52    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     150   .   1   1   18   18   AIB   CB2    C   13   25.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     151   .   1   1   18   18   AIB   C      C   13   180.8   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     152   .   1   1   19   19   GLN   H      H   1    7.89    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     153   .   1   1   19   19   GLN   HA     H   1    4.18    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     154   .   1   1   19   19   GLN   CB     C   13   29.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     155   .   1   1   19   19   GLN   HB2    H   1    2.23    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     156   .   1   1   19   19   GLN   HB3    H   1    2.01    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     157   .   1   1   19   19   GLN   CG     C   13   34.3    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     158   .   1   1   19   19   GLN   HG2    H   1    2.33    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     159   .   1   1   19   19   GLN   HG3    H   1    2.33    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     160   .   1   1   19   19   GLN   CD     C   13   179.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     161   .   1   1   19   19   GLN   HE21   H   1    6.71    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     162   .   1   1   19   19   GLN   HE22   H   1    7.30    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     163   .   1   1   20   20   TPL   H      H   1    7.57    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     164   .   1   1   20   20   TPL   CA     C   13   56.2    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     165   .   1   1   20   20   TPL   HA     H   1    4.24    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     166   .   1   1   20   20   TPL   CB1    C   13   29.5    0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     167   .   1   1   20   20   TPL   HB1    H   1    2.94    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     168   .   1   1   20   20   TPL   HB2    H   1    2.83    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    
     169   .   1   1   20   20   TPL   CG     C   13   113.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     170   .   1   1   20   20   TPL   CD1    C   13   126.0   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     171   .   1   1   20   20   TPL   CD2    C   13   130.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     172   .   1   1   20   20   TPL   CE3    C   13   120.5   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     173   .   1   1   20   20   TPL   CE2    C   13   139.1   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     174   .   1   1   20   20   TPL   HD1    H   1    7.26    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     175   .   1   1   20   20   TPL   HE3    H   1    7.44    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     176   .   1   1   20   20   TPL   CZ3    C   13   121.1   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     177   .   1   1   20   20   TPL   CZ2    C   13   114.4   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     178   .   1   1   20   20   TPL   HE1    H   1    10.47   0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     179   .   1   1   20   20   TPL   HZ3    H   1    6.93    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     180   .   1   1   20   20   TPL   CH2    C   13   123.7   0.2    .   1   .   .   .   .   .   .   .   .   4604   1    
     181   .   1   1   20   20   TPL   HZ2    H   1    7.43    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     182   .   1   1   20   20   TPL   HH2    H   1    7.04    0.01   .   1   .   .   .   .   .   .   .   .   4604   1    
     183   .   1   1   20   20   TPL   H2     H   1    3.69    0.01   .   2   .   .   .   .   .   .   .   .   4604   1    

   stop_

save_