data_31223


#######################
#  Entry information  #
#######################
save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             31223
   _Entry.Title
;
Backbone alpha-Methylation in the Villin Headpiece Miniprotein: HP35 with Aib at Position 30
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2024-12-09
   _Entry.Accession_date                 2024-12-09
   _Entry.Last_release_date              2025-01-23
   _Entry.Original_release_date          2025-01-23
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.14.0
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    'SOLUTION NMR'
   _Entry.Source_data_format             .
   _Entry.Source_data_format_version     .
   _Entry.Generated_software_name        .
   _Entry.Generated_software_version     .
   _Entry.Generated_software_ID          .
   _Entry.Generated_software_label       .
   _Entry.Generated_date                 .
   _Entry.DOI                            .
   _Entry.UUID                           .
   _Entry.Related_coordinate_file_name   .
   _Entry.Details                        .
   _Entry.BMRB_internal_directory_name   .

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.First_initial
      _Entry_author.Middle_initials
      _Entry_author.Family_title
      _Entry_author.ORCID
      _Entry_author.Entry_ID

      1   T.   Harmon    T.   W.   .   .   31223
      2   Y.   Lin       Y.   .    .   .   31223
      3   R.   Sutton    R.   T.   .   .   31223
      4   S.   Osborne   S.   .    .   .   31223
      5   W.   Horne     W.   S.   .   .   31223
   stop_

   loop_
      _Struct_keywords.Keywords
      _Struct_keywords.Text
      _Struct_keywords.Entry_ID

      'STRUCTURAL PROTEIN'       .   31223
      'heterogeneous backbone'   .   31223
      miniprotein                .   31223
      proteomimetic              .   31223
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   31223
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '1H chemical shifts'   263   31223
   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

      1   .   .   2025-01-27   .   original   BMRB   .   31223
   stop_

   loop_
      _Related_entries.Database_name
      _Related_entries.Database_accession_code
      _Related_entries.Relationship
      _Related_entries.Entry_ID

      PDB   9MFA   'BMRB Entry Tracking System'   31223
   stop_
save_


###############
#  Citations  #
###############
save_citation_1
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citation_1
   _Citation.Entry_ID                     31223
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    39791987
   _Citation.DOI                          10.1002/cbic.202401022
   _Citation.Full_citation                .
   _Citation.Title
;
Interplay between C alpha Methylation and C alpha Stereochemistry in the Folding Energetics of a Helix-Rich Miniprotein.
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               Chembiochem
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               .
   _Citation.Journal_issue                .
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 1439-7633
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   e202401022
   _Citation.Page_last                    e202401022
   _Citation.Year                         2025
   _Citation.Details                      .

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Family_title
      _Citation_author.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1   T.   Harmon    T.   W.     .   .   31223   1
      2   Y.   Lin       Y.   .      .   .   31223   1
      3   R.   Sutton    R.   T.     .   .   31223   1
      4   S.   Osborne   S.   W.J.   .   .   31223   1
      5   W.   Horne     W.   S.     .   .   31223   1
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################
save_assembly
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly
   _Assembly.Entry_ID                          31223
   _Assembly.ID                                1
   _Assembly.Name                              Villin-1
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              .
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1   unit_1   1   $entity_1   A   A   yes   .   .   .   .   .   .   31223   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################
save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          31223
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              entity_1
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code
;
LSDEDFKAVFGXTRSAFANL
PLWKQQNLKXEKGLFX
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   .
   _Entity.Ambiguous_chem_comp_sites         .
   _Entity.Nstd_monomer                      yes
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                36
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'not present'
   _Entity.Src_method                        syn
   _Entity.Parent_entity_ID                  1
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    4000.601
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Auth_seq_ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

      1    .   LEU   .   31223   1
      2    .   SER   .   31223   1
      3    .   ASP   .   31223   1
      4    .   GLU   .   31223   1
      5    .   ASP   .   31223   1
      6    .   PHE   .   31223   1
      7    .   LYS   .   31223   1
      8    .   ALA   .   31223   1
      9    .   VAL   .   31223   1
      10   .   PHE   .   31223   1
      11   .   GLY   .   31223   1
      12   .   NLE   .   31223   1
      13   .   THR   .   31223   1
      14   .   ARG   .   31223   1
      15   .   SER   .   31223   1
      16   .   ALA   .   31223   1
      17   .   PHE   .   31223   1
      18   .   ALA   .   31223   1
      19   .   ASN   .   31223   1
      20   .   LEU   .   31223   1
      21   .   PRO   .   31223   1
      22   .   LEU   .   31223   1
      23   .   TRP   .   31223   1
      24   .   LYS   .   31223   1
      25   .   GLN   .   31223   1
      26   .   GLN   .   31223   1
      27   .   ASN   .   31223   1
      28   .   LEU   .   31223   1
      29   .   LYS   .   31223   1
      30   .   AIB   .   31223   1
      31   .   GLU   .   31223   1
      32   .   LYS   .   31223   1
      33   .   GLY   .   31223   1
      34   .   LEU   .   31223   1
      35   .   PHE   .   31223   1
      36   .   NH2   .   31223   1
   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      .   LEU   1    1    31223   1
      .   SER   2    2    31223   1
      .   ASP   3    3    31223   1
      .   GLU   4    4    31223   1
      .   ASP   5    5    31223   1
      .   PHE   6    6    31223   1
      .   LYS   7    7    31223   1
      .   ALA   8    8    31223   1
      .   VAL   9    9    31223   1
      .   PHE   10   10   31223   1
      .   GLY   11   11   31223   1
      .   NLE   12   12   31223   1
      .   THR   13   13   31223   1
      .   ARG   14   14   31223   1
      .   SER   15   15   31223   1
      .   ALA   16   16   31223   1
      .   PHE   17   17   31223   1
      .   ALA   18   18   31223   1
      .   ASN   19   19   31223   1
      .   LEU   20   20   31223   1
      .   PRO   21   21   31223   1
      .   LEU   22   22   31223   1
      .   TRP   23   23   31223   1
      .   LYS   24   24   31223   1
      .   GLN   25   25   31223   1
      .   GLN   26   26   31223   1
      .   ASN   27   27   31223   1
      .   LEU   28   28   31223   1
      .   LYS   29   29   31223   1
      .   AIB   30   30   31223   1
      .   GLU   31   31   31223   1
      .   LYS   32   32   31223   1
      .   GLY   33   33   31223   1
      .   LEU   34   34   31223   1
      .   PHE   35   35   31223   1
      .   NH2   36   36   31223   1
   stop_
save_


    ####################
    #  Natural source  #
    ####################
save_natural_source
   _Entity_natural_src_list.Sf_category    natural_source
   _Entity_natural_src_list.Sf_framecode   natural_source
   _Entity_natural_src_list.Entry_ID       31223
   _Entity_natural_src_list.ID             1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Details
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1   1   $entity_1   .   9031   organism   .   'Gallus gallus'   chicken   .   .   Eukaryota   Metazoa   Gallus   gallus   .   .   .   .   .   .   .   .   .   .   .   .   .   31223   1
   stop_
save_


    #########################
    #  Experimental source  #
    #########################
save_experimental_source
   _Entity_experimental_src_list.Sf_category    experimental_source
   _Entity_experimental_src_list.Sf_framecode   experimental_source
   _Entity_experimental_src_list.Entry_ID       31223
   _Entity_experimental_src_list.ID             1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Details
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1   1   $entity_1   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   31223   1
   stop_
save_


    #################################
    #  Polymer residues and ligands #
    #################################
save_chem_comp_AIB
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_AIB
   _Chem_comp.Entry_ID                          31223
   _Chem_comp.ID                                AIB
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              'ALPHA-AMINOISOBUTYRIC ACID'
   _Chem_comp.Type                              'L-PEPTIDE LINKING'
   _Chem_comp.BMRB_code                         AIB
   _Chem_comp.PDB_code                          AIB
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   A
   _Chem_comp.Three_letter_code                 AIB
   _Chem_comp.Number_atoms_all                  16
   _Chem_comp.Number_atoms_nh                   7
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           ALA
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'C4 H9 N O2'
   _Chem_comp.Formula_weight                    103.120
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         1AMT
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

      CC(C)(C(=O)O)N                                       SMILES             'OpenEye OEToolkits'   1.5.0   31223   AIB
      CC(C)(C(=O)O)N                                       SMILES_CANONICAL   'OpenEye OEToolkits'   1.5.0   31223   AIB
      CC(C)(N)C(O)=O                                       SMILES             CACTVS                 3.341   31223   AIB
      CC(C)(N)C(O)=O                                       SMILES_CANONICAL   CACTVS                 3.341   31223   AIB
      FUOOLUPWFVMBKG-UHFFFAOYSA-N                          InChIKey           InChI                  1.03    31223   AIB
      InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)   InChI              InChI                  1.03    31223   AIB
      O=C(O)C(N)(C)C                                       SMILES             ACDLabs                10.04   31223   AIB
   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

      '2-amino-2-methyl-propanoic acid'   'SYSTEMATIC NAME'   'OpenEye OEToolkits'   1.5.0   31223   AIB
      2-methyl-L-alanine                  'SYSTEMATIC NAME'   ACDLabs                10.04   31223   AIB
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      N      N      N      N      .   N   .   .   N   0   .   .   .   1   N   N   .   .   .   .   48.065   .   2.462   .   -1.964   .   -1.298   0.711    0.969    1    .   31223   AIB
      CA     CA     CA     CA     .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   46.920   .   3.266   .   -2.573   .   -0.053   0.002    0.646    2    .   31223   AIB
      C      C      C      C      .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   45.865   .   2.301   .   -3.116   .   0.144    -0.009   -0.847   3    .   31223   AIB
      O      O      O      O1     .   O   .   .   N   0   .   .   .   1   N   N   .   .   .   .   44.700   .   2.587   .   -2.746   .   1.261    -0.025   -1.308   4    .   31223   AIB
      OXT    OXT    OXT    O2     .   O   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   46.136   .   1.294   .   -3.808   .   -0.919   -0.003   -1.665   5    .   31223   AIB
      CB1    CB1    CB1    CB1    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   47.457   .   4.132   .   -3.656   .   1.126    0.715    1.311    6    .   31223   AIB
      CB2    CB2    CB2    CB2    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   46.329   .   4.215   .   -1.516   .   -0.136   -1.435   1.161    7    .   31223   AIB
      H      H      H      1HN    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   48.768   .   3.105   .   -1.601   .   -1.199   1.649    0.612    8    .   31223   AIB
      H2     H2     H2     2HN    .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   48.457   .   1.787   .   -2.620   .   -2.030   0.272    0.430    9    .   31223   AIB
      HO2    HO2    HO2    HO2    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   45.480   .   0.694   .   -4.145   .   -0.792   -0.010   -2.624   10   .   31223   AIB
      HB11   HB11   HB11   1HB1   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   46.620   .   4.719   .   -4.101   .   0.983    0.723    2.391    11   .   31223   AIB
      HB12   HB12   HB12   2HB1   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   48.291   .   4.782   .   -3.304   .   2.050    0.189    1.071    12   .   31223   AIB
      HB13   HB13   HB13   3HB1   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   48.022   .   3.551   .   -4.422   .   1.185    1.739    0.944    13   .   31223   AIB
      HB21   HB21   HB21   1HB2   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   45.492   .   4.802   .   -1.961   .   0.787    -1.961   0.921    14   .   31223   AIB
      HB22   HB22   HB22   2HB2   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   46.015   .   3.672   .   -0.593   .   -0.279   -1.426   2.242    15   .   31223   AIB
      HB23   HB23   HB23   3HB2   .   H   .   .   N   0   .   .   .   0   N   N   .   .   .   .   47.106   .   4.871   .   -1.060   .   -0.976   -1.943   0.687    16   .   31223   AIB
   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

      1    .   SING   N     CA     N   N   1    .   31223   AIB
      2    .   SING   N     H      N   N   2    .   31223   AIB
      3    .   SING   N     H2     N   N   3    .   31223   AIB
      4    .   SING   CA    C      N   N   4    .   31223   AIB
      5    .   SING   CA    CB1    N   N   5    .   31223   AIB
      6    .   SING   CA    CB2    N   N   6    .   31223   AIB
      7    .   DOUB   C     O      N   N   7    .   31223   AIB
      8    .   SING   C     OXT    N   N   8    .   31223   AIB
      9    .   SING   OXT   HO2    N   N   9    .   31223   AIB
      10   .   SING   CB1   HB11   N   N   10   .   31223   AIB
      11   .   SING   CB1   HB12   N   N   11   .   31223   AIB
      12   .   SING   CB1   HB13   N   N   12   .   31223   AIB
      13   .   SING   CB2   HB21   N   N   13   .   31223   AIB
      14   .   SING   CB2   HB22   N   N   14   .   31223   AIB
      15   .   SING   CB2   HB23   N   N   15   .   31223   AIB
   stop_
save_

save_chem_comp_NH2
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_NH2
   _Chem_comp.Entry_ID                          31223
   _Chem_comp.ID                                NH2
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              'AMINO GROUP'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         NH2
   _Chem_comp.PDB_code                          NH2
   _Chem_comp.Ambiguous_flag                    yes
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 NH2
   _Chem_comp.Number_atoms_all                  3
   _Chem_comp.Number_atoms_nh                   1
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1/H3N/h1H3
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'H2 N'
   _Chem_comp.Formula_weight                    16.023
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         'OpenEye OEToolkits'
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         2FLY
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

      InChI=1/H3N/h1H3            InChI              InChI                  1.02b   31223   NH2
      N                           SMILES             ACDLabs                10.04   31223   NH2
      QGZKDVFQNNGYKY-UHFFFAOYAF   InChIKey           InChI                  1.02b   31223   NH2
      [NH2]                       SMILES             CACTVS                 3.341   31223   NH2
      [NH2]                       SMILES             'OpenEye OEToolkits'   1.5.0   31223   NH2
      [NH2]                       SMILES_CANONICAL   CACTVS                 3.341   31223   NH2
      [NH2]                       SMILES_CANONICAL   'OpenEye OEToolkits'   1.5.0   31223   NH2
   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

      ammonia   'SYSTEMATIC NAME'   ACDLabs   10.04   31223   NH2
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      N     N     N     N     .   N   .   .   N   0   .   .   .   1   N   N   .   .   .   .   10.091   .   8.978   .   -7.810   .   0.000    0.000    0.000    1   .   31223   NH2
      HN1   HN1   HN1   1HN   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   9.517    .   8.769   .   -7.044   .   -0.385   -0.545   -0.771   2   .   31223   NH2
      HN2   HN2   HN2   2HN   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   10.323   .   9.890   .   -8.082   .   1.020    0.000    0.000    3   .   31223   NH2
   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

      1   .   SING   N   HN1   N   N   1   .   31223   NH2
      2   .   SING   N   HN2   N   N   2   .   31223   NH2
   stop_
save_

save_chem_comp_NLE
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_NLE
   _Chem_comp.Entry_ID                          31223
   _Chem_comp.ID                                NLE
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              NORLEUCINE
   _Chem_comp.Type                              'L-PEPTIDE LINKING'
   _Chem_comp.BMRB_code                         NLE
   _Chem_comp.PDB_code                          NLE
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   L
   _Chem_comp.Three_letter_code                 NLE
   _Chem_comp.Number_atoms_all                  22
   _Chem_comp.Number_atoms_nh                   9
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           LEU
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'C6 H13 N O2'
   _Chem_comp.Formula_weight                    131.173
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         .
   _Chem_comp.Processing_site                   EBI
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

      CCCCC(C(=O)O)N                                                           SMILES             'OpenEye OEToolkits'   1.5.0   31223   NLE
      CCCC[C@@H](C(=O)O)N                                                      SMILES_CANONICAL   'OpenEye OEToolkits'   1.5.0   31223   NLE
      CCCC[C@H](N)C(O)=O                                                       SMILES_CANONICAL   CACTVS                 3.341   31223   NLE
      CCCC[CH](N)C(O)=O                                                        SMILES             CACTVS                 3.341   31223   NLE
      InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1   InChI              InChI                  1.03    31223   NLE
      LRQKBLKVPFOOQJ-YFKPBYRVSA-N                                              InChIKey           InChI                  1.03    31223   NLE
      O=C(O)C(N)CCCC                                                           SMILES             ACDLabs                10.04   31223   NLE
   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

      '(2S)-2-aminohexanoic acid'   'SYSTEMATIC NAME'   'OpenEye OEToolkits'   1.5.0   31223   NLE
      L-norleucine                  'SYSTEMATIC NAME'   ACDLabs                10.04   31223   NLE
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      N     N     N     N     .   N   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.557   .   39.518   .   17.898   .   0.720    1.773    0.288    1    .   31223   NLE
      CA    CA    CA    CA    .   C   .   .   S   0   .   .   .   1   N   N   .   .   .   .   15.812   .   40.611   .   17.285   .   0.763    0.319    0.492    2    .   31223   NLE
      C     C     C     C     .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.773   .   41.690   .   16.789   .   2.084    -0.218   0.003    3    .   31223   NLE
      O     O     O     O     .   O   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.479   .   42.322   .   15.753   .   2.747    0.426    -0.776   4    .   31223   NLE
      OXT   OXT   OXT   OXT   .   O   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   17.818   .   41.883   .   17.441   .   2.524    -1.411   0.433    5    .   31223   NLE
      CB    CB    CB    CB    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   14.816   .   41.205   .   18.283   .   -0.375   -0.340   -0.289   6    .   31223   NLE
      CG    CG    CG    CG    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   13.697   .   40.254   .   18.678   .   -1.718   0.110    0.290    7    .   31223   NLE
      CD    CD    CD    CD    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   12.730   .   40.911   .   19.645   .   -2.857   -0.549   -0.491   8    .   31223   NLE
      CE    CE    CE    CE    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   11.636   .   39.956   .   20.071   .   -4.200   -0.099   0.087    9    .   31223   NLE
      H     H     H     1HN   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.728   .   38.807   .   17.216   .   0.822    2.004    -0.689   10   .   31223   NLE
      HN2   HN2   HN2   2HN   .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   17.429   .   39.863   .   18.245   .   -0.129   2.166    0.666    11   .   31223   NLE
      HA    HA    HA    HA    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   15.250   .   40.215   .   16.426   .   0.652    0.097    1.553    12   .   31223   NLE
      HXT   HXT   HXT   HXT   .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   18.329   .   42.568   .   17.026   .   3.377    -1.713   0.092    13   .   31223   NLE
      HB2   HB2   HB2   1HB   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   15.369   .   41.477   .   19.194   .   -0.315   -0.046   -1.337   14   .   31223   NLE
      HB3   HB3   HB3   2HB   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   14.345   .   42.069   .   17.792   .   -0.290   -1.424   -0.211   15   .   31223   NLE
      HG2   HG2   HG2   1HG   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   13.147   .   39.956   .   17.773   .   -1.779   -0.184   1.338    16   .   31223   NLE
      HG3   HG3   HG3   2HG   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   14.143   .   39.379   .   19.173   .   -1.803   1.194    0.211    17   .   31223   NLE
      HD2   HD2   HD2   1HD   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   13.286   .   41.234   .   20.538   .   -2.796   -0.255   -1.539   18   .   31223   NLE
      HD3   HD3   HD3   2HD   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   12.263   .   41.768   .   19.138   .   -2.772   -1.633   -0.413   19   .   31223   NLE
      HE1   HE1   HE1   1HE   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   11.747   .   39.724   .   21.141   .   -4.284   0.985    0.009    20   .   31223   NLE
      HE2   HE2   HE2   2HE   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   10.655   .   40.422   .   19.897   .   -5.011   -0.568   -0.469   21   .   31223   NLE
      HE3   HE3   HE3   3HE   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   11.711   .   39.028   .   19.485   .   -4.260   -0.393   1.135    22   .   31223   NLE
   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

      1    .   SING   N     CA    N   N   1    .   31223   NLE
      2    .   SING   N     H     N   N   2    .   31223   NLE
      3    .   SING   N     HN2   N   N   3    .   31223   NLE
      4    .   SING   CA    C     N   N   4    .   31223   NLE
      5    .   SING   CA    CB    N   N   5    .   31223   NLE
      6    .   SING   CA    HA    N   N   6    .   31223   NLE
      7    .   DOUB   C     O     N   N   7    .   31223   NLE
      8    .   SING   C     OXT   N   N   8    .   31223   NLE
      9    .   SING   OXT   HXT   N   N   9    .   31223   NLE
      10   .   SING   CB    CG    N   N   10   .   31223   NLE
      11   .   SING   CB    HB2   N   N   11   .   31223   NLE
      12   .   SING   CB    HB3   N   N   12   .   31223   NLE
      13   .   SING   CG    CD    N   N   13   .   31223   NLE
      14   .   SING   CG    HG2   N   N   14   .   31223   NLE
      15   .   SING   CG    HG3   N   N   15   .   31223   NLE
      16   .   SING   CD    CE    N   N   16   .   31223   NLE
      17   .   SING   CD    HD2   N   N   17   .   31223   NLE
      18   .   SING   CD    HD3   N   N   18   .   31223   NLE
      19   .   SING   CE    HE1   N   N   19   .   31223   NLE
      20   .   SING   CE    HE2   N   N   20   .   31223   NLE
      21   .   SING   CE    HE3   N   N   21   .   31223   NLE
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################
save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         31223
   _Sample.ID                               1
   _Sample.Name                             .
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          '0.59 mM Villin-1 headpiece: Met12Nle, Lys30Aib, 0.15 mM DSS, 90% H2O/10% D2O'
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

      1   'Villin-1 headpiece: Met12Nle, Lys30Aib'   'natural abundance'   .   .   1   $entity_1   .   .   0.59   .   .   mM   .   .   .   .   31223   1
      2   DSS                                        'natural abundance'   .   .   .   .           .   .   0.15   .   .   mM   .   .   .   .   31223   1
   stop_
save_


#######################
#  Sample conditions  #
#######################
save_sample_conditions_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_1
   _Sample_condition_list.Entry_ID       31223
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           .
   _Sample_condition_list.Details        .

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_err
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

      'ionic strength'   10    .   mM    31223   1
      pH                 5     .   pH*   31223   1
      pressure           1     .   atm   31223   1
      temperature        288   .   K     31223   1
   stop_
save_


############################
#  Computer software used  #
############################
save_software_1
   _Software.Sf_category    software
   _Software.Sf_framecode   software_1
   _Software.Entry_ID       31223
   _Software.ID             1
   _Software.Type           .
   _Software.Name           TopSpin
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      'Bruker Biospin'   .   .   31223   1
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      processing   .   31223   1
   stop_
save_

save_software_2
   _Software.Sf_category    software
   _Software.Sf_framecode   software_2
   _Software.Entry_ID       31223
   _Software.ID             2
   _Software.Type           .
   _Software.Name           Poky
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee'   .   .   31223   2
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      'data analysis'   .   31223   2
      'peak picking'    .   31223   2
   stop_
save_

save_software_3
   _Software.Sf_category    software
   _Software.Sf_framecode   software_3
   _Software.Entry_ID       31223
   _Software.ID             3
   _Software.Type           .
   _Software.Name           ARIA
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Vendor.Name
      _Vendor.Address
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

      "Linge, O'Donoghue and Nilges"   .   .   31223   3
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      'structure calculation'   .   31223   3
   stop_
save_


#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################
save_NMR_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_1
   _NMR_spectrometer.Entry_ID         31223
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             .
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'AVANCE III'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   700
save_

save_NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   NMR_spectrometer_list
   _NMR_spectrometer_list.Entry_ID       31223
   _NMR_spectrometer_list.ID             1
   _NMR_spectrometer_list.Name           .

   loop_
      _NMR_spectrometer_view.ID
      _NMR_spectrometer_view.Name
      _NMR_spectrometer_view.Manufacturer
      _NMR_spectrometer_view.Model
      _NMR_spectrometer_view.Serial_number
      _NMR_spectrometer_view.Field_strength
      _NMR_spectrometer_view.Details
      _NMR_spectrometer_view.Citation_ID
      _NMR_spectrometer_view.Citation_label
      _NMR_spectrometer_view.Entry_ID
      _NMR_spectrometer_view.NMR_spectrometer_list_ID

      1   NMR_spectrometer_1   Bruker   'AVANCE III'   .   700   .   .   .   31223   1
   stop_
save_


    #############################
    #  NMR applied experiments  #
    #############################
save_experiment_list
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list
   _Experiment_list.Entry_ID       31223
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NUS_flag
      _Experiment.Interleaved_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _Experiment.MS_expt_ID
      _Experiment.MS_expt_label
      _Experiment.SAXS_expt_ID
      _Experiment.SAXS_expt_label
      _Experiment.FRET_expt_ID
      _Experiment.FRET_expt_label
      _Experiment.EMR_expt_ID
      _Experiment.EMR_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_volume
      _Experiment.Sample_volume_units
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.Sample_spinning_rate
      _Experiment.Sample_angle
      _Experiment.NMR_tube_type
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectrometer_probe_ID
      _Experiment.NMR_spectrometer_probe_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Mass_spectrometer_ID
      _Experiment.Mass_spectrometer_label
      _Experiment.Xray_instrument_ID
      _Experiment.Xray_instrument_label
      _Experiment.Fluorescence_instrument_ID
      _Experiment.Fluorescence_instrument_label
      _Experiment.EMR_instrument_ID
      _Experiment.EMR_instrument_label
      _Experiment.Chromatographic_system_ID
      _Experiment.Chromatographic_system_label
      _Experiment.Chromatographic_column_ID
      _Experiment.Chromatographic_column_label
      _Experiment.Details
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

      1   '2D 1H-1H TOCSY'   no   .   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   31223   1
      2   '2D 1H-1H COSY'    no   .   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   31223   1
      3   '2D 1H-1H NOESY'   no   .   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   31223   1
   stop_
save_


####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################
save_chem_shift_reference_1
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chem_shift_reference_1
   _Chem_shift_reference.Entry_ID       31223
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           .
   _Chem_shift_reference.Details        .

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Concentration_val
      _Chem_shift_ref.Concentration_units
      _Chem_shift_ref.Solvent
      _Chem_shift_ref.Rank
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      H   1   DSS   'methyl protons'   .   .   .   .   ppm   0.000   internal   direct   1.0   .   .   .   .   .   31223   1
   stop_
save_


     ###################################
     #  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_assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                      31223
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          .
   _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    $chem_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                       .
   _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'   .   .   .   31223   1
      2   '2D 1H-1H COSY'    .   .   .   31223   1
      3   '2D 1H-1H NOESY'   .   .   .   31223   1
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
      _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    LEU   HA     H   1   4.256    0.001   .   1   .   .   .   .   A   1    LEU   HA     .   31223   1
      2     .   1   .   1   1    1    LEU   HB2    H   1   1.823    0.000   .   2   .   .   .   .   A   1    LEU   HB2    .   31223   1
      3     .   1   .   1   1    1    LEU   HB3    H   1   1.823    0.000   .   2   .   .   .   .   A   1    LEU   HB3    .   31223   1
      4     .   1   .   1   1    1    LEU   HG     H   1   1.831    0.000   .   1   .   .   .   .   A   1    LEU   HG     .   31223   1
      5     .   1   .   1   1    1    LEU   HD11   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD11   .   31223   1
      6     .   1   .   1   1    1    LEU   HD12   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD12   .   31223   1
      7     .   1   .   1   1    1    LEU   HD13   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD13   .   31223   1
      8     .   1   .   1   1    1    LEU   HD21   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD21   .   31223   1
      9     .   1   .   1   1    1    LEU   HD22   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD22   .   31223   1
      10    .   1   .   1   1    1    LEU   HD23   H   1   0.931    0.000   .   2   .   .   .   .   A   1    LEU   HD23   .   31223   1
      11    .   1   .   1   2    2    SER   H      H   1   9.773    0.000   .   1   .   .   .   .   A   2    SER   H      .   31223   1
      12    .   1   .   1   2    2    SER   HA     H   1   4.627    0.001   .   1   .   .   .   .   A   2    SER   HA     .   31223   1
      13    .   1   .   1   2    2    SER   HB2    H   1   4.421    0.000   .   2   .   .   .   .   A   2    SER   HB2    .   31223   1
      14    .   1   .   1   2    2    SER   HB3    H   1   4.115    0.002   .   2   .   .   .   .   A   2    SER   HB3    .   31223   1
      15    .   1   .   1   3    3    ASP   H      H   1   9.277    0.000   .   1   .   .   .   .   A   3    ASP   H      .   31223   1
      16    .   1   .   1   3    3    ASP   HA     H   1   4.407    0.007   .   1   .   .   .   .   A   3    ASP   HA     .   31223   1
      17    .   1   .   1   3    3    ASP   HB2    H   1   2.730    0.000   .   2   .   .   .   .   A   3    ASP   HB2    .   31223   1
      18    .   1   .   1   4    4    GLU   H      H   1   8.886    0.000   .   1   .   .   .   .   A   4    GLU   H      .   31223   1
      19    .   1   .   1   4    4    GLU   HA     H   1   4.111    0.001   .   1   .   .   .   .   A   4    GLU   HA     .   31223   1
      20    .   1   .   1   4    4    GLU   HB2    H   1   2.029    0.000   .   2   .   .   .   .   A   4    GLU   HB2    .   31223   1
      21    .   1   .   1   4    4    GLU   HB3    H   1   2.029    0.000   .   2   .   .   .   .   A   4    GLU   HB3    .   31223   1
      22    .   1   .   1   4    4    GLU   HG2    H   1   2.344    0.000   .   2   .   .   .   .   A   4    GLU   HG2    .   31223   1
      23    .   1   .   1   5    5    ASP   H      H   1   8.074    0.001   .   1   .   .   .   .   A   5    ASP   H      .   31223   1
      24    .   1   .   1   5    5    ASP   HA     H   1   4.511    0.003   .   1   .   .   .   .   A   5    ASP   HA     .   31223   1
      25    .   1   .   1   5    5    ASP   HB2    H   1   2.653    0.000   .   2   .   .   .   .   A   5    ASP   HB2    .   31223   1
      26    .   1   .   1   6    6    PHE   H      H   1   8.822    0.000   .   1   .   .   .   .   A   6    PHE   H      .   31223   1
      27    .   1   .   1   6    6    PHE   HA     H   1   3.882    0.003   .   1   .   .   .   .   A   6    PHE   HA     .   31223   1
      28    .   1   .   1   6    6    PHE   HB2    H   1   3.400    0.001   .   2   .   .   .   .   A   6    PHE   HB2    .   31223   1
      29    .   1   .   1   6    6    PHE   HB3    H   1   3.006    0.001   .   2   .   .   .   .   A   6    PHE   HB3    .   31223   1
      30    .   1   .   1   6    6    PHE   HD1    H   1   7.160    0.000   .   3   .   .   .   .   A   6    PHE   HD1    .   31223   1
      31    .   1   .   1   6    6    PHE   HD2    H   1   7.160    0.000   .   3   .   .   .   .   A   6    PHE   HD2    .   31223   1
      32    .   1   .   1   6    6    PHE   HE1    H   1   6.578    0.002   .   3   .   .   .   .   A   6    PHE   HE1    .   31223   1
      33    .   1   .   1   6    6    PHE   HE2    H   1   6.578    0.002   .   3   .   .   .   .   A   6    PHE   HE2    .   31223   1
      34    .   1   .   1   6    6    PHE   HZ     H   1   5.624    0.000   .   1   .   .   .   .   A   6    PHE   HZ     .   31223   1
      35    .   1   .   1   7    7    LYS   H      H   1   7.851    0.001   .   1   .   .   .   .   A   7    LYS   H      .   31223   1
      36    .   1   .   1   7    7    LYS   HA     H   1   4.361    0.001   .   1   .   .   .   .   A   7    LYS   HA     .   31223   1
      37    .   1   .   1   7    7    LYS   HB2    H   1   1.927    0.000   .   2   .   .   .   .   A   7    LYS   HB2    .   31223   1
      38    .   1   .   1   7    7    LYS   HB3    H   1   1.895    0.000   .   2   .   .   .   .   A   7    LYS   HB3    .   31223   1
      39    .   1   .   1   7    7    LYS   HG2    H   1   1.372    0.000   .   2   .   .   .   .   A   7    LYS   HG2    .   31223   1
      40    .   1   .   1   7    7    LYS   HG3    H   1   1.285    0.000   .   2   .   .   .   .   A   7    LYS   HG3    .   31223   1
      41    .   1   .   1   7    7    LYS   HD2    H   1   1.631    0.000   .   2   .   .   .   .   A   7    LYS   HD2    .   31223   1
      42    .   1   .   1   7    7    LYS   HD3    H   1   1.631    0.000   .   2   .   .   .   .   A   7    LYS   HD3    .   31223   1
      43    .   1   .   1   7    7    LYS   HE2    H   1   2.921    0.002   .   2   .   .   .   .   A   7    LYS   HE2    .   31223   1
      44    .   1   .   1   7    7    LYS   HE3    H   1   2.921    0.002   .   2   .   .   .   .   A   7    LYS   HE3    .   31223   1
      45    .   1   .   1   8    8    ALA   H      H   1   7.749    0.001   .   1   .   .   .   .   A   8    ALA   H      .   31223   1
      46    .   1   .   1   8    8    ALA   HA     H   1   4.092    0.003   .   1   .   .   .   .   A   8    ALA   HA     .   31223   1
      47    .   1   .   1   8    8    ALA   HB1    H   1   1.531    0.002   .   1   .   .   .   .   A   8    ALA   HB1    .   31223   1
      48    .   1   .   1   8    8    ALA   HB2    H   1   1.531    0.002   .   1   .   .   .   .   A   8    ALA   HB2    .   31223   1
      49    .   1   .   1   8    8    ALA   HB3    H   1   1.531    0.002   .   1   .   .   .   .   A   8    ALA   HB3    .   31223   1
      50    .   1   .   1   9    9    VAL   H      H   1   7.929    0.001   .   1   .   .   .   .   A   9    VAL   H      .   31223   1
      51    .   1   .   1   9    9    VAL   HA     H   1   3.553    0.001   .   1   .   .   .   .   A   9    VAL   HA     .   31223   1
      52    .   1   .   1   9    9    VAL   HB     H   1   1.489    0.002   .   1   .   .   .   .   A   9    VAL   HB     .   31223   1
      53    .   1   .   1   9    9    VAL   HG11   H   1   -0.111   0.001   .   2   .   .   .   .   A   9    VAL   HG11   .   31223   1
      54    .   1   .   1   9    9    VAL   HG12   H   1   -0.111   0.001   .   2   .   .   .   .   A   9    VAL   HG12   .   31223   1
      55    .   1   .   1   9    9    VAL   HG13   H   1   -0.111   0.001   .   2   .   .   .   .   A   9    VAL   HG13   .   31223   1
      56    .   1   .   1   9    9    VAL   HG21   H   1   0.790    0.000   .   2   .   .   .   .   A   9    VAL   HG21   .   31223   1
      57    .   1   .   1   9    9    VAL   HG22   H   1   0.790    0.000   .   2   .   .   .   .   A   9    VAL   HG22   .   31223   1
      58    .   1   .   1   9    9    VAL   HG23   H   1   0.790    0.000   .   2   .   .   .   .   A   9    VAL   HG23   .   31223   1
      59    .   1   .   1   10   10   PHE   H      H   1   8.330    0.001   .   1   .   .   .   .   A   10   PHE   H      .   31223   1
      60    .   1   .   1   10   10   PHE   HA     H   1   4.317    0.000   .   1   .   .   .   .   A   10   PHE   HA     .   31223   1
      61    .   1   .   1   10   10   PHE   HB2    H   1   3.008    0.000   .   2   .   .   .   .   A   10   PHE   HB2    .   31223   1
      62    .   1   .   1   10   10   PHE   HB3    H   1   2.481    0.001   .   2   .   .   .   .   A   10   PHE   HB3    .   31223   1
      63    .   1   .   1   10   10   PHE   HD1    H   1   6.407    0.001   .   3   .   .   .   .   A   10   PHE   HD1    .   31223   1
      64    .   1   .   1   10   10   PHE   HD2    H   1   6.407    0.001   .   3   .   .   .   .   A   10   PHE   HD2    .   31223   1
      65    .   1   .   1   10   10   PHE   HE1    H   1   6.631    0.001   .   3   .   .   .   .   A   10   PHE   HE1    .   31223   1
      66    .   1   .   1   10   10   PHE   HE2    H   1   6.631    0.001   .   3   .   .   .   .   A   10   PHE   HE2    .   31223   1
      67    .   1   .   1   10   10   PHE   HZ     H   1   6.809    0.001   .   1   .   .   .   .   A   10   PHE   HZ     .   31223   1
      68    .   1   .   1   11   11   GLY   H      H   1   8.273    0.000   .   1   .   .   .   .   A   11   GLY   H      .   31223   1
      69    .   1   .   1   11   11   GLY   HA2    H   1   3.929    0.002   .   2   .   .   .   .   A   11   GLY   HA2    .   31223   1
      70    .   1   .   1   12   12   NLE   H      H   1   7.541    0.001   .   1   .   .   .   .   A   12   NLE   H      .   31223   1
      71    .   1   .   1   12   12   NLE   HA     H   1   4.771    0.002   .   1   .   .   .   .   A   12   NLE   HA     .   31223   1
      72    .   1   .   1   12   12   NLE   HB2    H   1   1.788    0.005   .   2   .   .   .   .   A   12   NLE   HB2    .   31223   1
      73    .   1   .   1   12   12   NLE   HB3    H   1   2.050    0.001   .   2   .   .   .   .   A   12   NLE   HB3    .   31223   1
      74    .   1   .   1   12   12   NLE   HD2    H   1   1.265    0.001   .   2   .   .   .   .   A   12   NLE   HD2    .   31223   1
      75    .   1   .   1   12   12   NLE   HD3    H   1   1.396    0.000   .   2   .   .   .   .   A   12   NLE   HD3    .   31223   1
      76    .   1   .   1   12   12   NLE   HE1    H   1   0.900    0.000   .   1   .   .   .   .   A   12   NLE   HE1    .   31223   1
      77    .   1   .   1   12   12   NLE   HE2    H   1   0.900    0.000   .   1   .   .   .   .   A   12   NLE   HE2    .   31223   1
      78    .   1   .   1   12   12   NLE   HE3    H   1   0.900    0.000   .   1   .   .   .   .   A   12   NLE   HE3    .   31223   1
      79    .   1   .   1   12   12   NLE   HG2    H   1   1.264    0.000   .   2   .   .   .   .   A   12   NLE   HG2    .   31223   1
      80    .   1   .   1   12   12   NLE   HG3    H   1   1.544    0.002   .   2   .   .   .   .   A   12   NLE   HG3    .   31223   1
      81    .   1   .   1   13   13   THR   H      H   1   8.073    0.001   .   1   .   .   .   .   A   13   THR   H      .   31223   1
      82    .   1   .   1   13   13   THR   HA     H   1   4.518    0.001   .   1   .   .   .   .   A   13   THR   HA     .   31223   1
      83    .   1   .   1   13   13   THR   HB     H   1   4.707    0.000   .   1   .   .   .   .   A   13   THR   HB     .   31223   1
      84    .   1   .   1   13   13   THR   HG1    H   1   5.307    0.000   .   1   .   .   .   .   A   13   THR   HG1    .   31223   1
      85    .   1   .   1   13   13   THR   HG21   H   1   1.367    0.001   .   1   .   .   .   .   A   13   THR   HG21   .   31223   1
      86    .   1   .   1   13   13   THR   HG22   H   1   1.367    0.001   .   1   .   .   .   .   A   13   THR   HG22   .   31223   1
      87    .   1   .   1   13   13   THR   HG23   H   1   1.367    0.001   .   1   .   .   .   .   A   13   THR   HG23   .   31223   1
      88    .   1   .   1   14   14   ARG   H      H   1   8.788    0.000   .   1   .   .   .   .   A   14   ARG   H      .   31223   1
      89    .   1   .   1   14   14   ARG   HA     H   1   3.201    0.001   .   1   .   .   .   .   A   14   ARG   HA     .   31223   1
      90    .   1   .   1   14   14   ARG   HB2    H   1   1.341    0.000   .   2   .   .   .   .   A   14   ARG   HB2    .   31223   1
      91    .   1   .   1   14   14   ARG   HB3    H   1   1.191    0.000   .   2   .   .   .   .   A   14   ARG   HB3    .   31223   1
      92    .   1   .   1   14   14   ARG   HG2    H   1   0.854    0.001   .   2   .   .   .   .   A   14   ARG   HG2    .   31223   1
      93    .   1   .   1   14   14   ARG   HG3    H   1   0.542    0.001   .   2   .   .   .   .   A   14   ARG   HG3    .   31223   1
      94    .   1   .   1   14   14   ARG   HD2    H   1   2.869    0.000   .   2   .   .   .   .   A   14   ARG   HD2    .   31223   1
      95    .   1   .   1   14   14   ARG   HD3    H   1   2.765    0.000   .   2   .   .   .   .   A   14   ARG   HD3    .   31223   1
      96    .   1   .   1   14   14   ARG   HE     H   1   7.075    0.001   .   1   .   .   .   .   A   14   ARG   HE     .   31223   1
      97    .   1   .   1   15   15   SER   H      H   1   8.267    0.001   .   1   .   .   .   .   A   15   SER   H      .   31223   1
      98    .   1   .   1   15   15   SER   HA     H   1   4.082    0.000   .   1   .   .   .   .   A   15   SER   HA     .   31223   1
      99    .   1   .   1   15   15   SER   HB2    H   1   3.792    0.000   .   2   .   .   .   .   A   15   SER   HB2    .   31223   1
      100   .   1   .   1   15   15   SER   HB3    H   1   3.755    0.001   .   2   .   .   .   .   A   15   SER   HB3    .   31223   1
      101   .   1   .   1   15   15   SER   HG     H   1   4.901    0.000   .   1   .   .   .   .   A   15   SER   HG     .   31223   1
      102   .   1   .   1   16   16   ALA   H      H   1   7.726    0.001   .   1   .   .   .   .   A   16   ALA   H      .   31223   1
      103   .   1   .   1   16   16   ALA   HA     H   1   4.099    0.003   .   1   .   .   .   .   A   16   ALA   HA     .   31223   1
      104   .   1   .   1   16   16   ALA   HB1    H   1   1.492    0.001   .   1   .   .   .   .   A   16   ALA   HB1    .   31223   1
      105   .   1   .   1   16   16   ALA   HB2    H   1   1.492    0.001   .   1   .   .   .   .   A   16   ALA   HB2    .   31223   1
      106   .   1   .   1   16   16   ALA   HB3    H   1   1.492    0.001   .   1   .   .   .   .   A   16   ALA   HB3    .   31223   1
      107   .   1   .   1   17   17   PHE   H      H   1   8.705    0.000   .   1   .   .   .   .   A   17   PHE   H      .   31223   1
      108   .   1   .   1   17   17   PHE   HA     H   1   3.842    0.001   .   1   .   .   .   .   A   17   PHE   HA     .   31223   1
      109   .   1   .   1   17   17   PHE   HB2    H   1   3.220    0.003   .   2   .   .   .   .   A   17   PHE   HB2    .   31223   1
      110   .   1   .   1   17   17   PHE   HB3    H   1   2.966    0.000   .   2   .   .   .   .   A   17   PHE   HB3    .   31223   1
      111   .   1   .   1   17   17   PHE   HD1    H   1   6.887    0.002   .   3   .   .   .   .   A   17   PHE   HD1    .   31223   1
      112   .   1   .   1   17   17   PHE   HD2    H   1   6.887    0.002   .   3   .   .   .   .   A   17   PHE   HD2    .   31223   1
      113   .   1   .   1   17   17   PHE   HE1    H   1   6.978    0.000   .   3   .   .   .   .   A   17   PHE   HE1    .   31223   1
      114   .   1   .   1   17   17   PHE   HE2    H   1   6.978    0.000   .   3   .   .   .   .   A   17   PHE   HE2    .   31223   1
      115   .   1   .   1   17   17   PHE   HZ     H   1   7.034    0.000   .   1   .   .   .   .   A   17   PHE   HZ     .   31223   1
      116   .   1   .   1   18   18   ALA   H      H   1   7.865    0.001   .   1   .   .   .   .   A   18   ALA   H      .   31223   1
      117   .   1   .   1   18   18   ALA   HA     H   1   3.974    0.003   .   1   .   .   .   .   A   18   ALA   HA     .   31223   1
      118   .   1   .   1   18   18   ALA   HB1    H   1   1.451    0.001   .   1   .   .   .   .   A   18   ALA   HB1    .   31223   1
      119   .   1   .   1   18   18   ALA   HB2    H   1   1.451    0.001   .   1   .   .   .   .   A   18   ALA   HB2    .   31223   1
      120   .   1   .   1   18   18   ALA   HB3    H   1   1.451    0.001   .   1   .   .   .   .   A   18   ALA   HB3    .   31223   1
      121   .   1   .   1   19   19   ASN   H      H   1   7.167    0.002   .   1   .   .   .   .   A   19   ASN   H      .   31223   1
      122   .   1   .   1   19   19   ASN   HA     H   1   4.676    0.000   .   1   .   .   .   .   A   19   ASN   HA     .   31223   1
      123   .   1   .   1   19   19   ASN   HB2    H   1   2.868    0.000   .   2   .   .   .   .   A   19   ASN   HB2    .   31223   1
      124   .   1   .   1   19   19   ASN   HB3    H   1   2.659    0.000   .   2   .   .   .   .   A   19   ASN   HB3    .   31223   1
      125   .   1   .   1   19   19   ASN   HD21   H   1   6.863    0.000   .   2   .   .   .   .   A   19   ASN   HD21   .   31223   1
      126   .   1   .   1   19   19   ASN   HD22   H   1   7.524    0.000   .   2   .   .   .   .   A   19   ASN   HD22   .   31223   1
      127   .   1   .   1   20   20   LEU   H      H   1   7.396    0.001   .   1   .   .   .   .   A   20   LEU   H      .   31223   1
      128   .   1   .   1   20   20   LEU   HA     H   1   4.329    0.001   .   1   .   .   .   .   A   20   LEU   HA     .   31223   1
      129   .   1   .   1   20   20   LEU   HB2    H   1   1.605    0.001   .   2   .   .   .   .   A   20   LEU   HB2    .   31223   1
      130   .   1   .   1   20   20   LEU   HB3    H   1   0.811    0.000   .   2   .   .   .   .   A   20   LEU   HB3    .   31223   1
      131   .   1   .   1   20   20   LEU   HG     H   1   1.799    0.005   .   1   .   .   .   .   A   20   LEU   HG     .   31223   1
      132   .   1   .   1   20   20   LEU   HD11   H   1   0.441    0.001   .   2   .   .   .   .   A   20   LEU   HD11   .   31223   1
      133   .   1   .   1   20   20   LEU   HD12   H   1   0.441    0.001   .   2   .   .   .   .   A   20   LEU   HD12   .   31223   1
      134   .   1   .   1   20   20   LEU   HD13   H   1   0.441    0.001   .   2   .   .   .   .   A   20   LEU   HD13   .   31223   1
      135   .   1   .   1   20   20   LEU   HD21   H   1   0.730    0.001   .   2   .   .   .   .   A   20   LEU   HD21   .   31223   1
      136   .   1   .   1   20   20   LEU   HD22   H   1   0.730    0.001   .   2   .   .   .   .   A   20   LEU   HD22   .   31223   1
      137   .   1   .   1   20   20   LEU   HD23   H   1   0.730    0.001   .   2   .   .   .   .   A   20   LEU   HD23   .   31223   1
      138   .   1   .   1   21   21   PRO   HA     H   1   4.360    0.000   .   1   .   .   .   .   A   21   PRO   HA     .   31223   1
      139   .   1   .   1   21   21   PRO   HB2    H   1   2.370    0.000   .   2   .   .   .   .   A   21   PRO   HB2    .   31223   1
      140   .   1   .   1   21   21   PRO   HB3    H   1   1.066    0.000   .   2   .   .   .   .   A   21   PRO   HB3    .   31223   1
      141   .   1   .   1   21   21   PRO   HG2    H   1   2.081    0.000   .   2   .   .   .   .   A   21   PRO   HG2    .   31223   1
      142   .   1   .   1   21   21   PRO   HG3    H   1   1.628    0.000   .   2   .   .   .   .   A   21   PRO   HG3    .   31223   1
      143   .   1   .   1   21   21   PRO   HD2    H   1   3.794    0.001   .   2   .   .   .   .   A   21   PRO   HD2    .   31223   1
      144   .   1   .   1   21   21   PRO   HD3    H   1   3.089    0.002   .   2   .   .   .   .   A   21   PRO   HD3    .   31223   1
      145   .   1   .   1   22   22   LEU   H      H   1   8.914    0.000   .   1   .   .   .   .   A   22   LEU   H      .   31223   1
      146   .   1   .   1   22   22   LEU   HA     H   1   3.766    0.001   .   1   .   .   .   .   A   22   LEU   HA     .   31223   1
      147   .   1   .   1   22   22   LEU   HB2    H   1   1.726    0.002   .   2   .   .   .   .   A   22   LEU   HB2    .   31223   1
      148   .   1   .   1   22   22   LEU   HB3    H   1   1.726    0.002   .   2   .   .   .   .   A   22   LEU   HB3    .   31223   1
      149   .   1   .   1   22   22   LEU   HG     H   1   1.633    0.000   .   1   .   .   .   .   A   22   LEU   HG     .   31223   1
      150   .   1   .   1   22   22   LEU   HD11   H   1   0.909    0.001   .   2   .   .   .   .   A   22   LEU   HD11   .   31223   1
      151   .   1   .   1   22   22   LEU   HD12   H   1   0.909    0.001   .   2   .   .   .   .   A   22   LEU   HD12   .   31223   1
      152   .   1   .   1   22   22   LEU   HD13   H   1   0.909    0.001   .   2   .   .   .   .   A   22   LEU   HD13   .   31223   1
      153   .   1   .   1   22   22   LEU   HD21   H   1   0.945    0.000   .   2   .   .   .   .   A   22   LEU   HD21   .   31223   1
      154   .   1   .   1   22   22   LEU   HD22   H   1   0.945    0.000   .   2   .   .   .   .   A   22   LEU   HD22   .   31223   1
      155   .   1   .   1   22   22   LEU   HD23   H   1   0.945    0.000   .   2   .   .   .   .   A   22   LEU   HD23   .   31223   1
      156   .   1   .   1   23   23   TRP   H      H   1   8.017    0.000   .   1   .   .   .   .   A   23   TRP   H      .   31223   1
      157   .   1   .   1   23   23   TRP   HA     H   1   4.407    0.001   .   1   .   .   .   .   A   23   TRP   HA     .   31223   1
      158   .   1   .   1   23   23   TRP   HB2    H   1   3.492    0.001   .   2   .   .   .   .   A   23   TRP   HB2    .   31223   1
      159   .   1   .   1   23   23   TRP   HB3    H   1   3.234    0.001   .   2   .   .   .   .   A   23   TRP   HB3    .   31223   1
      160   .   1   .   1   23   23   TRP   HD1    H   1   7.561    0.001   .   1   .   .   .   .   A   23   TRP   HD1    .   31223   1
      161   .   1   .   1   23   23   TRP   HE1    H   1   10.545   0.000   .   1   .   .   .   .   A   23   TRP   HE1    .   31223   1
      162   .   1   .   1   23   23   TRP   HE3    H   1   7.382    0.002   .   1   .   .   .   .   A   23   TRP   HE3    .   31223   1
      163   .   1   .   1   23   23   TRP   HZ2    H   1   7.529    0.001   .   1   .   .   .   .   A   23   TRP   HZ2    .   31223   1
      164   .   1   .   1   23   23   TRP   HZ3    H   1   7.111    0.001   .   1   .   .   .   .   A   23   TRP   HZ3    .   31223   1
      165   .   1   .   1   23   23   TRP   HH2    H   1   7.217    0.060   .   1   .   .   .   .   A   23   TRP   HH2    .   31223   1
      166   .   1   .   1   24   24   LYS   H      H   1   6.050    0.001   .   1   .   .   .   .   A   24   LYS   H      .   31223   1
      167   .   1   .   1   24   24   LYS   HA     H   1   3.647    0.003   .   1   .   .   .   .   A   24   LYS   HA     .   31223   1
      168   .   1   .   1   24   24   LYS   HB2    H   1   1.266    0.000   .   2   .   .   .   .   A   24   LYS   HB2    .   31223   1
      169   .   1   .   1   24   24   LYS   HB3    H   1   0.302    0.001   .   2   .   .   .   .   A   24   LYS   HB3    .   31223   1
      170   .   1   .   1   24   24   LYS   HG2    H   1   0.874    0.000   .   2   .   .   .   .   A   24   LYS   HG2    .   31223   1
      171   .   1   .   1   24   24   LYS   HG3    H   1   0.671    0.000   .   2   .   .   .   .   A   24   LYS   HG3    .   31223   1
      172   .   1   .   1   24   24   LYS   HD2    H   1   1.451    0.000   .   2   .   .   .   .   A   24   LYS   HD2    .   31223   1
      173   .   1   .   1   24   24   LYS   HD3    H   1   1.394    0.000   .   2   .   .   .   .   A   24   LYS   HD3    .   31223   1
      174   .   1   .   1   24   24   LYS   HE2    H   1   2.821    0.000   .   2   .   .   .   .   A   24   LYS   HE2    .   31223   1
      175   .   1   .   1   24   24   LYS   HE3    H   1   2.744    0.001   .   2   .   .   .   .   A   24   LYS   HE3    .   31223   1
      176   .   1   .   1   25   25   GLN   H      H   1   7.612    0.000   .   1   .   .   .   .   A   25   GLN   H      .   31223   1
      177   .   1   .   1   25   25   GLN   HA     H   1   3.379    0.000   .   1   .   .   .   .   A   25   GLN   HA     .   31223   1
      178   .   1   .   1   25   25   GLN   HB2    H   1   2.066    0.000   .   2   .   .   .   .   A   25   GLN   HB2    .   31223   1
      179   .   1   .   1   25   25   GLN   HB3    H   1   1.944    0.000   .   2   .   .   .   .   A   25   GLN   HB3    .   31223   1
      180   .   1   .   1   25   25   GLN   HG2    H   1   1.834    0.000   .   2   .   .   .   .   A   25   GLN   HG2    .   31223   1
      181   .   1   .   1   25   25   GLN   HG3    H   1   1.003    0.001   .   2   .   .   .   .   A   25   GLN   HG3    .   31223   1
      182   .   1   .   1   25   25   GLN   HE21   H   1   6.582    0.000   .   2   .   .   .   .   A   25   GLN   HE21   .   31223   1
      183   .   1   .   1   25   25   GLN   HE22   H   1   7.385    0.000   .   2   .   .   .   .   A   25   GLN   HE22   .   31223   1
      184   .   1   .   1   26   26   GLN   H      H   1   8.190    0.000   .   1   .   .   .   .   A   26   GLN   H      .   31223   1
      185   .   1   .   1   26   26   GLN   HA     H   1   4.058    0.000   .   1   .   .   .   .   A   26   GLN   HA     .   31223   1
      186   .   1   .   1   26   26   GLN   HB2    H   1   2.274    0.000   .   2   .   .   .   .   A   26   GLN   HB2    .   31223   1
      187   .   1   .   1   26   26   GLN   HB3    H   1   2.167    0.000   .   2   .   .   .   .   A   26   GLN   HB3    .   31223   1
      188   .   1   .   1   26   26   GLN   HG2    H   1   2.575    0.002   .   2   .   .   .   .   A   26   GLN   HG2    .   31223   1
      189   .   1   .   1   26   26   GLN   HG3    H   1   2.508    0.000   .   2   .   .   .   .   A   26   GLN   HG3    .   31223   1
      190   .   1   .   1   26   26   GLN   HE21   H   1   7.005    0.000   .   2   .   .   .   .   A   26   GLN   HE21   .   31223   1
      191   .   1   .   1   26   26   GLN   HE22   H   1   7.543    0.000   .   2   .   .   .   .   A   26   GLN   HE22   .   31223   1
      192   .   1   .   1   27   27   ASN   H      H   1   7.915    0.001   .   1   .   .   .   .   A   27   ASN   H      .   31223   1
      193   .   1   .   1   27   27   ASN   HA     H   1   4.566    0.000   .   1   .   .   .   .   A   27   ASN   HA     .   31223   1
      194   .   1   .   1   27   27   ASN   HB2    H   1   3.013    0.001   .   2   .   .   .   .   A   27   ASN   HB2    .   31223   1
      195   .   1   .   1   27   27   ASN   HB3    H   1   2.963    0.000   .   2   .   .   .   .   A   27   ASN   HB3    .   31223   1
      196   .   1   .   1   27   27   ASN   HD21   H   1   7.262    0.000   .   2   .   .   .   .   A   27   ASN   HD21   .   31223   1
      197   .   1   .   1   27   27   ASN   HD22   H   1   7.864    0.001   .   2   .   .   .   .   A   27   ASN   HD22   .   31223   1
      198   .   1   .   1   28   28   LEU   H      H   1   8.363    0.000   .   1   .   .   .   .   A   28   LEU   H      .   31223   1
      199   .   1   .   1   28   28   LEU   HA     H   1   4.271    0.003   .   1   .   .   .   .   A   28   LEU   HA     .   31223   1
      200   .   1   .   1   28   28   LEU   HB2    H   1   2.061    0.000   .   2   .   .   .   .   A   28   LEU   HB2    .   31223   1
      201   .   1   .   1   28   28   LEU   HB3    H   1   1.684    0.000   .   2   .   .   .   .   A   28   LEU   HB3    .   31223   1
      202   .   1   .   1   28   28   LEU   HG     H   1   1.854    0.000   .   1   .   .   .   .   A   28   LEU   HG     .   31223   1
      203   .   1   .   1   28   28   LEU   HD11   H   1   0.893    0.000   .   2   .   .   .   .   A   28   LEU   HD11   .   31223   1
      204   .   1   .   1   28   28   LEU   HD12   H   1   0.893    0.000   .   2   .   .   .   .   A   28   LEU   HD12   .   31223   1
      205   .   1   .   1   28   28   LEU   HD13   H   1   0.893    0.000   .   2   .   .   .   .   A   28   LEU   HD13   .   31223   1
      206   .   1   .   1   28   28   LEU   HD21   H   1   1.045    0.000   .   2   .   .   .   .   A   28   LEU   HD21   .   31223   1
      207   .   1   .   1   28   28   LEU   HD22   H   1   1.045    0.000   .   2   .   .   .   .   A   28   LEU   HD22   .   31223   1
      208   .   1   .   1   28   28   LEU   HD23   H   1   1.045    0.000   .   2   .   .   .   .   A   28   LEU   HD23   .   31223   1
      209   .   1   .   1   29   29   LYS   H      H   1   8.089    0.002   .   1   .   .   .   .   A   29   LYS   H      .   31223   1
      210   .   1   .   1   29   29   LYS   HA     H   1   3.982    0.001   .   1   .   .   .   .   A   29   LYS   HA     .   31223   1
      211   .   1   .   1   29   29   LYS   HB2    H   1   1.947    0.001   .   2   .   .   .   .   A   29   LYS   HB2    .   31223   1
      212   .   1   .   1   29   29   LYS   HB3    H   1   1.409    0.002   .   2   .   .   .   .   A   29   LYS   HB3    .   31223   1
      213   .   1   .   1   29   29   LYS   HG2    H   1   2.083    0.003   .   2   .   .   .   .   A   29   LYS   HG2    .   31223   1
      214   .   1   .   1   29   29   LYS   HG3    H   1   1.941    0.000   .   2   .   .   .   .   A   29   LYS   HG3    .   31223   1
      215   .   1   .   1   29   29   LYS   HD2    H   1   1.775    0.000   .   2   .   .   .   .   A   29   LYS   HD2    .   31223   1
      216   .   1   .   1   29   29   LYS   HD3    H   1   1.775    0.000   .   2   .   .   .   .   A   29   LYS   HD3    .   31223   1
      217   .   1   .   1   29   29   LYS   HE2    H   1   2.910    0.001   .   2   .   .   .   .   A   29   LYS   HE2    .   31223   1
      218   .   1   .   1   29   29   LYS   HE3    H   1   2.910    0.001   .   2   .   .   .   .   A   29   LYS   HE3    .   31223   1
      219   .   1   .   1   30   30   AIB   H      H   1   8.137    0.000   .   1   .   .   .   .   A   30   AIB   H      .   31223   1
      220   .   1   .   1   30   30   AIB   HB11   H   1   1.376    0.000   .   2   .   .   .   .   A   30   AIB   HB11   .   31223   1
      221   .   1   .   1   30   30   AIB   HB12   H   1   1.376    0.000   .   2   .   .   .   .   A   30   AIB   HB12   .   31223   1
      222   .   1   .   1   30   30   AIB   HB13   H   1   1.376    0.000   .   2   .   .   .   .   A   30   AIB   HB13   .   31223   1
      223   .   1   .   1   30   30   AIB   HB21   H   1   1.635    0.000   .   2   .   .   .   .   A   30   AIB   HB21   .   31223   1
      224   .   1   .   1   30   30   AIB   HB22   H   1   1.635    0.000   .   2   .   .   .   .   A   30   AIB   HB22   .   31223   1
      225   .   1   .   1   30   30   AIB   HB23   H   1   1.635    0.000   .   2   .   .   .   .   A   30   AIB   HB23   .   31223   1
      226   .   1   .   1   31   31   GLU   H      H   1   8.099    0.000   .   1   .   .   .   .   A   31   GLU   H      .   31223   1
      227   .   1   .   1   31   31   GLU   HA     H   1   4.093    0.002   .   1   .   .   .   .   A   31   GLU   HA     .   31223   1
      228   .   1   .   1   31   31   GLU   HB2    H   1   2.199    0.000   .   2   .   .   .   .   A   31   GLU   HB2    .   31223   1
      229   .   1   .   1   31   31   GLU   HG2    H   1   2.345    0.000   .   2   .   .   .   .   A   31   GLU   HG2    .   31223   1
      230   .   1   .   1   32   32   LYS   H      H   1   7.745    0.001   .   1   .   .   .   .   A   32   LYS   H      .   31223   1
      231   .   1   .   1   32   32   LYS   HA     H   1   4.340    0.000   .   1   .   .   .   .   A   32   LYS   HA     .   31223   1
      232   .   1   .   1   32   32   LYS   HB2    H   1   1.715    0.001   .   2   .   .   .   .   A   32   LYS   HB2    .   31223   1
      233   .   1   .   1   32   32   LYS   HB3    H   1   1.715    0.001   .   2   .   .   .   .   A   32   LYS   HB3    .   31223   1
      234   .   1   .   1   32   32   LYS   HG2    H   1   1.082    0.000   .   2   .   .   .   .   A   32   LYS   HG2    .   31223   1
      235   .   1   .   1   32   32   LYS   HG3    H   1   1.082    0.000   .   2   .   .   .   .   A   32   LYS   HG3    .   31223   1
      236   .   1   .   1   32   32   LYS   HD2    H   1   1.503    0.002   .   2   .   .   .   .   A   32   LYS   HD2    .   31223   1
      237   .   1   .   1   32   32   LYS   HD3    H   1   1.503    0.002   .   2   .   .   .   .   A   32   LYS   HD3    .   31223   1
      238   .   1   .   1   32   32   LYS   HE2    H   1   2.820    0.001   .   2   .   .   .   .   A   32   LYS   HE2    .   31223   1
      239   .   1   .   1   32   32   LYS   HE3    H   1   2.820    0.001   .   2   .   .   .   .   A   32   LYS   HE3    .   31223   1
      240   .   1   .   1   33   33   GLY   H      H   1   8.021    0.000   .   1   .   .   .   .   A   33   GLY   H      .   31223   1
      241   .   1   .   1   33   33   GLY   HA2    H   1   3.697    0.001   .   2   .   .   .   .   A   33   GLY   HA2    .   31223   1
      242   .   1   .   1   34   34   LEU   H      H   1   7.883    0.001   .   1   .   .   .   .   A   34   LEU   H      .   31223   1
      243   .   1   .   1   34   34   LEU   HA     H   1   4.334    0.001   .   1   .   .   .   .   A   34   LEU   HA     .   31223   1
      244   .   1   .   1   34   34   LEU   HB2    H   1   1.445    0.000   .   2   .   .   .   .   A   34   LEU   HB2    .   31223   1
      245   .   1   .   1   34   34   LEU   HB3    H   1   1.445    0.000   .   2   .   .   .   .   A   34   LEU   HB3    .   31223   1
      246   .   1   .   1   34   34   LEU   HG     H   1   1.442    0.000   .   1   .   .   .   .   A   34   LEU   HG     .   31223   1
      247   .   1   .   1   34   34   LEU   HD11   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD11   .   31223   1
      248   .   1   .   1   34   34   LEU   HD12   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD12   .   31223   1
      249   .   1   .   1   34   34   LEU   HD13   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD13   .   31223   1
      250   .   1   .   1   34   34   LEU   HD21   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD21   .   31223   1
      251   .   1   .   1   34   34   LEU   HD22   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD22   .   31223   1
      252   .   1   .   1   34   34   LEU   HD23   H   1   0.790    0.003   .   2   .   .   .   .   A   34   LEU   HD23   .   31223   1
      253   .   1   .   1   35   35   PHE   H      H   1   7.973    0.001   .   1   .   .   .   .   A   35   PHE   H      .   31223   1
      254   .   1   .   1   35   35   PHE   HA     H   1   4.508    0.001   .   1   .   .   .   .   A   35   PHE   HA     .   31223   1
      255   .   1   .   1   35   35   PHE   HB2    H   1   3.214    0.001   .   2   .   .   .   .   A   35   PHE   HB2    .   31223   1
      256   .   1   .   1   35   35   PHE   HB3    H   1   2.957    0.001   .   2   .   .   .   .   A   35   PHE   HB3    .   31223   1
      257   .   1   .   1   35   35   PHE   HD1    H   1   7.259    0.003   .   3   .   .   .   .   A   35   PHE   HD1    .   31223   1
      258   .   1   .   1   35   35   PHE   HD2    H   1   7.259    0.003   .   3   .   .   .   .   A   35   PHE   HD2    .   31223   1
      259   .   1   .   1   35   35   PHE   HE1    H   1   7.349    0.001   .   3   .   .   .   .   A   35   PHE   HE1    .   31223   1
      260   .   1   .   1   35   35   PHE   HE2    H   1   7.349    0.001   .   3   .   .   .   .   A   35   PHE   HE2    .   31223   1
      261   .   1   .   1   35   35   PHE   HZ     H   1   7.308    0.001   .   1   .   .   .   .   A   35   PHE   HZ     .   31223   1
      262   .   1   .   1   36   36   NH2   HN1    H   1   7.178    0.003   .   2   .   .   .   .   A   36   NH2   HN1    .   31223   1
      263   .   1   .   1   36   36   NH2   HN2    H   1   7.604    0.001   .   2   .   .   .   .   A   36   NH2   HN2    .   31223   1
   stop_
save_