data_4229

#######################
#  Entry information  #
#######################



save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             4229
   _Entry.Title
;
Artificial Fe8S8 ferredoxin: the D13C variant of Bacillus schlegelii Fe7S8 
ferredoxin
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                1998-08-20
   _Entry.Accession_date                 1998-08-20
   _Entry.Last_release_date              1998-08-20
   _Entry.Original_release_date          1998-08-20
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.2.6
   _Entry.Original_NMR_STAR_version      2.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    .
   _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   S.   Aono       .   .   .   .   4229
      2   D.   Bentrop    .   .   .   .   4229
      3   I.   Bertini    .   .   .   .   4229
      4   G.   Cosenza    .   .   .   .   4229
      5   C.   Luchinat   .   .   .   .   4229
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   2   4229
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '1H chemical shifts'   586   4229
   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   .   .   2000-05-01   .   original   BMRB   .   4229
   stop_
save_

###############
#  Citations  #
###############



save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     4229
   _Citation.ID                           1
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              99089613
   _Citation.DOI                          .
   _Citation.PubMed_ID                    .
   _Citation.Full_citation                .
   _Citation.Title
;
Solution structure of an artficial Fe8S8 ferredoxin: the D13C variant of 
Bacillus schlegelii Fe7S8 ferredoxin"
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Eur. J. Biochem.'
   _Citation.Journal_name_full            'European Journal of Biochemistry'
   _Citation.Journal_volume               258
   _Citation.Journal_issue                2
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _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                   502
   _Citation.Page_last                    514
   _Citation.Year                         1998
   _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   S.   Aono       .   .   .   .   4229   1
      2   D.   Bentrop    .   .   .   .   4229   1
      3   I.   Bertini    .   .   .   .   4229   1
      4   G.   Cosenza    .   .   .   .   4229   1
      5   C.   Luchinat   .   .   .   .   4229   1
   stop_

   loop_
      _Citation_keyword.Keyword
      _Citation_keyword.Entry_ID
      _Citation_keyword.Citation_ID

      'electron transport'    4229   1
      'iron-sulfur protein'   4229   1
   stop_
save_

#############################################
#  Molecular system (assembly) description  #
#############################################



save_system_Fe8S8_Fd
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      system_Fe8S8_Fd
   _Assembly.Entry_ID                          4229
   _Assembly.ID                                1
   _Assembly.Name                              'Fe8S8 Fd'
   _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                      yes
   _Assembly.Thiol_state                       'all other bound'
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Assembly_type.Type
      _Assembly_type.Entry_ID
      _Assembly_type.Assembly_ID

      monomer   4229   1
   stop_

   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   'Fe8S8 Fd'          1   $Fe8S8_Fd     .   .   .   native   .   .   .   .   .   4229   1
      2   'FeS4, cluster 1'   2   $entity_SF4   .   .   .   native   .   .   .   .   .   4229   1
      3   'FeS4, cluster 2'   2   $entity_SF4   .   .   .   native   .   .   .   .   .   4229   1
   stop_

   loop_
      _Bond.ID
      _Bond.Type
      _Bond.Value_order
      _Bond.Assembly_atom_ID_1
      _Bond.Entity_assembly_ID_1
      _Bond.Entity_assembly_name_1
      _Bond.Entity_ID_1
      _Bond.Comp_ID_1
      _Bond.Comp_index_ID_1
      _Bond.Seq_ID_1
      _Bond.Atom_ID_1
      _Bond.Assembly_atom_ID_2
      _Bond.Entity_assembly_ID_2
      _Bond.Entity_assembly_name_2
      _Bond.Entity_ID_2
      _Bond.Comp_ID_2
      _Bond.Comp_index_ID_2
      _Bond.Seq_ID_2
      _Bond.Atom_ID_2
      _Bond.Auth_entity_assembly_ID_1
      _Bond.Auth_entity_assembly_name_1
      _Bond.Auth_seq_ID_1
      _Bond.Auth_comp_ID_1
      _Bond.Auth_atom_ID_1
      _Bond.Auth_entity_assembly_ID_2
      _Bond.Auth_entity_assembly_name_2
      _Bond.Auth_seq_ID_2
      _Bond.Auth_comp_ID_2
      _Bond.Auth_atom_ID_2
      _Bond.Entry_ID
      _Bond.Assembly_ID

      1   coordinative   single   .   1   .   1   CYS   8    8    SG   .   2   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      2   coordinative   single   .   1   .   1   CYS   13   13   SG   .   2   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      3   coordinative   single   .   1   .   1   CYS   16   16   SG   .   2   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      4   coordinative   single   .   1   .   1   CYS   49   49   SG   .   2   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      5   coordinative   single   .   1   .   1   CYS   20   20   SG   .   3   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      6   coordinative   single   .   1   .   1   CYS   39   39   SG   .   3   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      7   coordinative   single   .   1   .   1   CYS   42   42   SG   .   3   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
      8   coordinative   single   .   1   .   1   CYS   45   45   SG   .   3   .   2   SF4   1   1   FE   .   .   .   .   .   .   .   .   .   .   4229   1
   stop_

   loop_
      _Assembly_common_name.Name
      _Assembly_common_name.Type
      _Assembly_common_name.Entry_ID
      _Assembly_common_name.Assembly_ID

      Fd           abbreviation   4229   1
      'Fe8S8 Fd'   system         4229   1
   stop_

   loop_
      _Assembly_bio_function.Biological_function
      _Assembly_bio_function.Entry_ID
      _Assembly_bio_function.Assembly_ID

      'The exact physiological function of the wild-type protein is not known.'   4229   1
   stop_
save_

    ####################################
    #  Biological polymers and ligands #
    ####################################



save_Fe8S8_Fd
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      Fe8S8_Fd
   _Entity.Entry_ID                          4229
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              ferredoxin
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code
;
AYVITEPCIGTKCASCVEVC
PVDCIHEGEDQYYIDPDVCI
DCGACEAVCPVSAIYHEDFV
PEEWKSYIQKNRDFFKK
;
   _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                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      .
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                77
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      .
   _Entity.Thiol_state                       'all other bound'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  1
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    .
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_common_name.Name
      _Entity_common_name.Type
      _Entity_common_name.Entry_ID
      _Entity_common_name.Entity_ID

      D13C         variant        4229   1
      Fd           abbreviation   4229   1
      ferredoxin   common         4229   1
   stop_

   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    1    ALA   .   4229   1
      2    2    TYR   .   4229   1
      3    3    VAL   .   4229   1
      4    4    ILE   .   4229   1
      5    5    THR   .   4229   1
      6    6    GLU   .   4229   1
      7    7    PRO   .   4229   1
      8    8    CYS   .   4229   1
      9    9    ILE   .   4229   1
      10   10   GLY   .   4229   1
      11   11   THR   .   4229   1
      12   12   LYS   .   4229   1
      13   13   CYS   .   4229   1
      14   14   ALA   .   4229   1
      15   15   SER   .   4229   1
      16   16   CYS   .   4229   1
      17   17   VAL   .   4229   1
      18   18   GLU   .   4229   1
      19   19   VAL   .   4229   1
      20   20   CYS   .   4229   1
      21   21   PRO   .   4229   1
      22   22   VAL   .   4229   1
      23   23   ASP   .   4229   1
      24   24   CYS   .   4229   1
      25   25   ILE   .   4229   1
      26   26   HIS   .   4229   1
      27   27   GLU   .   4229   1
      28   28   GLY   .   4229   1
      29   29   GLU   .   4229   1
      30   30   ASP   .   4229   1
      31   31   GLN   .   4229   1
      32   32   TYR   .   4229   1
      33   33   TYR   .   4229   1
      34   34   ILE   .   4229   1
      35   35   ASP   .   4229   1
      36   36   PRO   .   4229   1
      37   37   ASP   .   4229   1
      38   38   VAL   .   4229   1
      39   39   CYS   .   4229   1
      40   40   ILE   .   4229   1
      41   41   ASP   .   4229   1
      42   42   CYS   .   4229   1
      43   43   GLY   .   4229   1
      44   44   ALA   .   4229   1
      45   45   CYS   .   4229   1
      46   46   GLU   .   4229   1
      47   47   ALA   .   4229   1
      48   48   VAL   .   4229   1
      49   49   CYS   .   4229   1
      50   50   PRO   .   4229   1
      51   51   VAL   .   4229   1
      52   52   SER   .   4229   1
      53   53   ALA   .   4229   1
      54   54   ILE   .   4229   1
      55   55   TYR   .   4229   1
      56   56   HIS   .   4229   1
      57   57   GLU   .   4229   1
      58   58   ASP   .   4229   1
      59   59   PHE   .   4229   1
      60   60   VAL   .   4229   1
      61   61   PRO   .   4229   1
      62   62   GLU   .   4229   1
      63   63   GLU   .   4229   1
      64   64   TRP   .   4229   1
      65   65   LYS   .   4229   1
      66   66   SER   .   4229   1
      67   67   TYR   .   4229   1
      68   68   ILE   .   4229   1
      69   69   GLN   .   4229   1
      70   70   LYS   .   4229   1
      71   71   ASN   .   4229   1
      72   72   ARG   .   4229   1
      73   73   ASP   .   4229   1
      74   74   PHE   .   4229   1
      75   75   PHE   .   4229   1
      76   76   LYS   .   4229   1
      77   77   LYS   .   4229   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

      .   ALA   1    1    4229   1
      .   TYR   2    2    4229   1
      .   VAL   3    3    4229   1
      .   ILE   4    4    4229   1
      .   THR   5    5    4229   1
      .   GLU   6    6    4229   1
      .   PRO   7    7    4229   1
      .   CYS   8    8    4229   1
      .   ILE   9    9    4229   1
      .   GLY   10   10   4229   1
      .   THR   11   11   4229   1
      .   LYS   12   12   4229   1
      .   CYS   13   13   4229   1
      .   ALA   14   14   4229   1
      .   SER   15   15   4229   1
      .   CYS   16   16   4229   1
      .   VAL   17   17   4229   1
      .   GLU   18   18   4229   1
      .   VAL   19   19   4229   1
      .   CYS   20   20   4229   1
      .   PRO   21   21   4229   1
      .   VAL   22   22   4229   1
      .   ASP   23   23   4229   1
      .   CYS   24   24   4229   1
      .   ILE   25   25   4229   1
      .   HIS   26   26   4229   1
      .   GLU   27   27   4229   1
      .   GLY   28   28   4229   1
      .   GLU   29   29   4229   1
      .   ASP   30   30   4229   1
      .   GLN   31   31   4229   1
      .   TYR   32   32   4229   1
      .   TYR   33   33   4229   1
      .   ILE   34   34   4229   1
      .   ASP   35   35   4229   1
      .   PRO   36   36   4229   1
      .   ASP   37   37   4229   1
      .   VAL   38   38   4229   1
      .   CYS   39   39   4229   1
      .   ILE   40   40   4229   1
      .   ASP   41   41   4229   1
      .   CYS   42   42   4229   1
      .   GLY   43   43   4229   1
      .   ALA   44   44   4229   1
      .   CYS   45   45   4229   1
      .   GLU   46   46   4229   1
      .   ALA   47   47   4229   1
      .   VAL   48   48   4229   1
      .   CYS   49   49   4229   1
      .   PRO   50   50   4229   1
      .   VAL   51   51   4229   1
      .   SER   52   52   4229   1
      .   ALA   53   53   4229   1
      .   ILE   54   54   4229   1
      .   TYR   55   55   4229   1
      .   HIS   56   56   4229   1
      .   GLU   57   57   4229   1
      .   ASP   58   58   4229   1
      .   PHE   59   59   4229   1
      .   VAL   60   60   4229   1
      .   PRO   61   61   4229   1
      .   GLU   62   62   4229   1
      .   GLU   63   63   4229   1
      .   TRP   64   64   4229   1
      .   LYS   65   65   4229   1
      .   SER   66   66   4229   1
      .   TYR   67   67   4229   1
      .   ILE   68   68   4229   1
      .   GLN   69   69   4229   1
      .   LYS   70   70   4229   1
      .   ASN   71   71   4229   1
      .   ARG   72   72   4229   1
      .   ASP   73   73   4229   1
      .   PHE   74   74   4229   1
      .   PHE   75   75   4229   1
      .   LYS   76   76   4229   1
      .   LYS   77   77   4229   1
   stop_
save_

save_entity_SF4
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_SF4
   _Entity.Entry_ID                          4229
   _Entity.ID                                2
   _Entity.BMRB_code                         SF4
   _Entity.Name                              'IRON/SULFUR CLUSTER'
   _Entity.Type                              non-polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      .
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code       .
   _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                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      .
   _Entity.Nonpolymer_comp_ID                SF4
   _Entity.Nonpolymer_comp_label             $chem_comp_SF4
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      .
   _Entity.Thiol_state                       .
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    351.640
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_common_name.Name
      _Entity_common_name.Type
      _Entity_common_name.Entry_ID
      _Entity_common_name.Entity_ID

      'IRON/SULFUR CLUSTER'   BMRB   4229   2
   stop_

   loop_
      _Entity_systematic_name.Name
      _Entity_systematic_name.Naming_system
      _Entity_systematic_name.Entry_ID
      _Entity_systematic_name.Entity_ID

      'IRON/SULFUR CLUSTER'   BMRB                  4229   2
      SF4                     'Three letter code'   4229   2
   stop_

   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   1   SF4   $chem_comp_SF4   4229   2
   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       4229
   _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   $Fe8S8_Fd   .   1484   organism   .   'Bacillus schlegelii'   .   .   .   Eubacteria   .   Bacillus   schlegelii   .   .   .   .   .   .   .   43741   .   .   .   .   .   4229   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       4229
   _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   $Fe8S8_Fd   .   'recombinant technology'   'Escherichia coli'   'Escherichia coli'   .   .   Escherichia   coli   'JM 109'   .   .   plasmid   .   .   'pKKFd D13C'   .   .   .   4229   1
   stop_
save_

    #################################
    #  Polymer residues and ligands #
    #################################



save_chem_comp_SF4
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_SF4
   _Chem_comp.Entry_ID                          4229
   _Chem_comp.ID                                SF4
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              'IRON/SULFUR CLUSTER'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         SF4
   _Chem_comp.PDB_code                          SF4
   _Chem_comp.Ambiguous_flag                    yes
   _Chem_comp.Initial_date                      2012-11-20
   _Chem_comp.Modified_date                     2012-11-20
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          FS4
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 SF4
   _Chem_comp.Number_atoms_all                  8
   _Chem_comp.Number_atoms_nh                   8
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4
   _Chem_comp.Mon_nstd_flag                     .
   _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                           'Fe4 S4'
   _Chem_comp.Formula_weight                    351.640
   _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         .
   _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

      InChI=1/4Fe.4S/rFe4S4/c1-5-2-6(1)4-7(1)3(5)8(2)4   InChI              InChI                  1.02b   4229   SF4
      LJBDFODJNLIPKO-VKOJMFJBAC                          InChIKey           InChI                  1.02b   4229   SF4
      S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25              SMILES             CACTVS                 3.341   4229   SF4
      S1|2[Fe]|3S|4[Fe]1|S5[Fe]|4S|3[Fe]|25              SMILES_CANONICAL   CACTVS                 3.341   4229   SF4
      [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45             SMILES             'OpenEye OEToolkits'   1.5.0   4229   SF4
      [S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45             SMILES_CANONICAL   'OpenEye OEToolkits'   1.5.0   4229   SF4
   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

      FE1   FE1   FE1   FE1   .   FE   .   .   N   0   .   .   .   0   no   no   .   .   .   .   40.971   .   -0.019   .   22.669   .   -0.156   1.184    1.474    1   .   4229   SF4
      FE2   FE2   FE2   FE2   .   FE   .   .   N   0   .   .   .   0   no   no   .   .   .   .   39.556   .   2.319    .   22.804   .   1.455    -1.182   0.289    2   .   4229   SF4
      FE3   FE3   FE3   FE3   .   FE   .   .   N   0   .   .   .   0   no   no   .   .   .   .   42.077   .   2.161    .   23.861   .   0.302    0.999    -1.584   3   .   4229   SF4
      FE4   FE4   FE4   FE4   .   FE   .   .   N   0   .   .   .   0   no   no   .   .   .   .   41.784   .   2.135    .   21.145   .   -1.601   -1.001   -0.180   4   .   4229   SF4
      S1    S1    S1    S1    .   S    .   .   N   0   .   .   .   1   no   no   .   .   .   .   41.280   .   3.945    .   22.608   .   0.156    -1.184   -1.474   5   .   4229   SF4
      S2    S2    S2    S2    .   S    .   .   N   0   .   .   .   1   no   no   .   .   .   .   43.172   .   0.784    .   22.346   .   -1.455   1.182    -0.289   6   .   4229   SF4
      S3    S3    S3    S3    .   S    .   .   N   0   .   .   .   1   no   no   .   .   .   .   39.722   .   0.875    .   20.827   .   -0.302   -0.999   1.584    7   .   4229   SF4
      S4    S4    S4    S4    .   S    .   .   N   0   .   .   .   1   no   no   .   .   .   .   40.141   .   1.060    .   24.575   .   1.601    1.001    0.180    8   .   4229   SF4
   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   FE1   S2   no   N   1    .   4229   SF4
      2    .   SING   FE1   S3   no   N   2    .   4229   SF4
      3    .   SING   FE1   S4   no   N   3    .   4229   SF4
      4    .   SING   FE2   S1   no   N   4    .   4229   SF4
      5    .   SING   FE2   S3   no   N   5    .   4229   SF4
      6    .   SING   FE2   S4   no   N   6    .   4229   SF4
      7    .   SING   FE3   S1   no   N   7    .   4229   SF4
      8    .   SING   FE3   S2   no   N   8    .   4229   SF4
      9    .   SING   FE3   S4   no   N   9    .   4229   SF4
      10   .   SING   FE4   S1   no   N   10   .   4229   SF4
      11   .   SING   FE4   S2   no   N   11   .   4229   SF4
      12   .   SING   FE4   S3   no   N   12   .   4229   SF4
   stop_
save_

#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################



save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         4229
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details
;
The sample was exchanged into D2O solution by ultrafiltration (Centrikon-3
tube) before the spectra were collected.
;
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _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   ferredoxin   .   .   .   1   $Fe8S8_Fd   .   .   .   2   3.3   mM   .   .   .   .   4229   1
   stop_
save_

#######################
#  Sample conditions  #
#######################



save_sample_cond_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_cond_1
   _Sample_condition_list.Entry_ID       4229
   _Sample_condition_list.ID             1
   _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'   20    .     mM    4229   1
      pH                 6.5   0.1   n/a   4229   1
      pressure           1     .     atm   4229   1
      temperature        300   0.5   K     4229   1
   stop_
save_

save_sample_cond_2
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_cond_2
   _Sample_condition_list.Entry_ID       4229
   _Sample_condition_list.ID             2
   _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'   20    .     mM    4229   2
      pH                 6.5   0.1   n/a   4229   2
      pressure           1     .     atm   4229   2
      temperature        282   0.5   K     4229   2
   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         4229
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   500
save_

save_NMR_spectrometer_2
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_2
   _NMR_spectrometer.Entry_ID         4229
   _NMR_spectrometer.ID               2
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600
save_

save_NMR_spectrometer_3
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_3
   _NMR_spectrometer.Entry_ID         4229
   _NMR_spectrometer.ID               3
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   800
save_

save_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   spectrometer_list
   _NMR_spectrometer_list.Entry_ID       4229
   _NMR_spectrometer_list.ID             1

   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   .   500   .   .   .   4229   1
      2   NMR_spectrometer_2   Bruker   Avance   .   600   .   .   .   4229   1
      3   NMR_spectrometer_3   Bruker   Avance   .   800   .   .   .   4229   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       4229
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_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.Entry_ID
      _Experiment.Experiment_list_ID

      1   NOESY      .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4229   1
      2   DQF-COSY   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4229   1
      3   TOCSY      .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4229   1
      4   1D-NOE     .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4229   1
   stop_
save_

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

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

	################################
	#  Chemical shift referencing  #
	################################



save_chemical_shift_reference
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chemical_shift_reference
   _Chem_shift_reference.Entry_ID       4229
   _Chem_shift_reference.ID             1
   _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   0.0   internal   direct   1.0   .   .   .   .   .   4229   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_chemical_shift_assignment_one
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  chemical_shift_assignment_one
   _Assigned_chem_shift_list.Entry_ID                      4229
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details
;
A second set of slightly shifted resonances
corresponding to a thermodynamically less stable
conformational species was observed for a total
of 34 amino acids (3,5-7,9,17-19,21,23,25-28,30,31,
33-35,47,48,54-59,63,64,67,71-74). Several
unassogned signals were also observed.
;
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

      .   .   1   $sample_1   .   4229   1
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1     .   1   1   1    1    ALA   HA     H   1   4.13    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      2     .   1   1   1    1    ALA   HB1    H   1   1.55    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      3     .   1   1   1    1    ALA   HB2    H   1   1.55    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      4     .   1   1   1    1    ALA   HB3    H   1   1.55    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      5     .   1   1   2    2    TYR   HA     H   1   5.06    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      6     .   1   1   2    2    TYR   HB2    H   1   2.51    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      7     .   1   1   2    2    TYR   HB3    H   1   3.38    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      8     .   1   1   2    2    TYR   HD2    H   1   6.63    0.02   .   3   .   .   .   .   .   .   .   .   4229   1
      9     .   1   1   2    2    TYR   HE1    H   1   7.10    0.02   .   3   .   .   .   .   .   .   .   .   4229   1
      10    .   1   1   3    3    VAL   H      H   1   8.93    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      11    .   1   1   3    3    VAL   HA     H   1   4.11    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      12    .   1   1   3    3    VAL   HB     H   1   1.91    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      13    .   1   1   3    3    VAL   HG11   H   1   0.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      14    .   1   1   3    3    VAL   HG12   H   1   0.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      15    .   1   1   3    3    VAL   HG13   H   1   0.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      16    .   1   1   4    4    ILE   H      H   1   7.51    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      17    .   1   1   4    4    ILE   HA     H   1   4.42    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      18    .   1   1   4    4    ILE   HB     H   1   2.66    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      19    .   1   1   5    5    THR   H      H   1   8.54    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      20    .   1   1   5    5    THR   HA     H   1   4.06    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      21    .   1   1   5    5    THR   HB     H   1   3.29    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      22    .   1   1   5    5    THR   HG21   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      23    .   1   1   5    5    THR   HG22   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      24    .   1   1   5    5    THR   HG23   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      25    .   1   1   6    6    GLU   HA     H   1   3.32    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      26    .   1   1   6    6    GLU   HB2    H   1   0.742   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      27    .   1   1   6    6    GLU   HG2    H   1   2.181   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      28    .   1   1   6    6    GLU   HG3    H   1   1.932   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      29    .   1   1   7    7    PRO   HA     H   1   4.33    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      30    .   1   1   7    7    PRO   HB2    H   1   2.31    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      31    .   1   1   7    7    PRO   HB3    H   1   1.17    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      32    .   1   1   7    7    PRO   HG2    H   1   1.93    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      33    .   1   1   7    7    PRO   HD2    H   1   2.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      34    .   1   1   8    8    CYS   H      H   1   7.32    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      35    .   1   1   8    8    CYS   HA     H   1   5.48    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      36    .   1   1   8    8    CYS   HB2    H   1   8.481   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      37    .   1   1   8    8    CYS   HB3    H   1   10.12   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      38    .   1   1   9    9    ILE   H      H   1   7.93    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      39    .   1   1   9    9    ILE   HA     H   1   4.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      40    .   1   1   9    9    ILE   HB     H   1   1.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      41    .   1   1   9    9    ILE   HG12   H   1   1.52    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      42    .   1   1   9    9    ILE   HG13   H   1   1.04    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      43    .   1   1   9    9    ILE   HG21   H   1   0.93    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      44    .   1   1   9    9    ILE   HG22   H   1   0.93    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      45    .   1   1   9    9    ILE   HG23   H   1   0.93    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      46    .   1   1   9    9    ILE   HD11   H   1   0.78    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      47    .   1   1   9    9    ILE   HD12   H   1   0.78    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      48    .   1   1   9    9    ILE   HD13   H   1   0.78    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      49    .   1   1   10   10   GLY   H      H   1   9.13    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      50    .   1   1   10   10   GLY   HA2    H   1   4.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      51    .   1   1   10   10   GLY   HA3    H   1   3.66    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      52    .   1   1   11   11   THR   H      H   1   8.83    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      53    .   1   1   11   11   THR   HA     H   1   4.17    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      54    .   1   1   11   11   THR   HB     H   1   3.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      55    .   1   1   11   11   THR   HG21   H   1   0.90    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      56    .   1   1   11   11   THR   HG22   H   1   0.90    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      57    .   1   1   11   11   THR   HG23   H   1   0.90    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      58    .   1   1   12   12   LYS   HB2    H   1   1.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      59    .   1   1   12   12   LYS   HB3    H   1   1.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      60    .   1   1   12   12   LYS   HG2    H   1   1.72    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      61    .   1   1   12   12   LYS   HG3    H   1   1.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      62    .   1   1   12   12   LYS   HD2    H   1   3.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      63    .   1   1   12   12   LYS   HE2    H   1   3.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      64    .   1   1   12   12   LYS   HZ1    H   1   7.10    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      65    .   1   1   12   12   LYS   HZ2    H   1   7.10    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      66    .   1   1   12   12   LYS   HZ3    H   1   7.10    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      67    .   1   1   13   13   CYS   HA     H   1   9.66    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      68    .   1   1   13   13   CYS   HB2    H   1   10.00   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      69    .   1   1   13   13   CYS   HB3    H   1   16.10   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      70    .   1   1   14   14   ALA   HA     H   1   3.00    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      71    .   1   1   15   15   SER   H      H   1   7.48    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      72    .   1   1   15   15   SER   HA     H   1   4.17    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      73    .   1   1   15   15   SER   HB2    H   1   4.031   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      74    .   1   1   15   15   SER   HB3    H   1   3.842   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      75    .   1   1   16   16   CYS   HA     H   1   6.72    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      76    .   1   1   16   16   CYS   HB2    H   1   15.90   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      77    .   1   1   16   16   CYS   HB3    H   1   4.232   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      78    .   1   1   17   17   VAL   HA     H   1   4.92    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      79    .   1   1   17   17   VAL   HB     H   1   2.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      80    .   1   1   17   17   VAL   HG11   H   1   1.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      81    .   1   1   17   17   VAL   HG12   H   1   1.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      82    .   1   1   17   17   VAL   HG13   H   1   1.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      83    .   1   1   17   17   VAL   HG21   H   1   0.91    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      84    .   1   1   17   17   VAL   HG22   H   1   0.91    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      85    .   1   1   17   17   VAL   HG23   H   1   0.91    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      86    .   1   1   18   18   GLU   H      H   1   6.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      87    .   1   1   18   18   GLU   HA     H   1   4.10    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      88    .   1   1   18   18   GLU   HB2    H   1   2.101   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      89    .   1   1   18   18   GLU   HG2    H   1   2.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      90    .   1   1   18   18   GLU   HG3    H   1   2.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      91    .   1   1   19   19   VAL   H      H   1   6.68    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      92    .   1   1   19   19   VAL   HA     H   1   4.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      93    .   1   1   19   19   VAL   HB     H   1   2.15    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      94    .   1   1   19   19   VAL   HG11   H   1   0.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      95    .   1   1   19   19   VAL   HG12   H   1   0.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      96    .   1   1   19   19   VAL   HG13   H   1   0.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      97    .   1   1   19   19   VAL   HG21   H   1   0.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      98    .   1   1   19   19   VAL   HG22   H   1   0.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      99    .   1   1   19   19   VAL   HG23   H   1   0.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      100   .   1   1   20   20   CYS   H      H   1   7.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      101   .   1   1   20   20   CYS   HA     H   1   4.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      102   .   1   1   20   20   CYS   HB2    H   1   5.481   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      103   .   1   1   20   20   CYS   HB3    H   1   11.06   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      104   .   1   1   21   21   PRO   HA     H   1   5.11    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      105   .   1   1   21   21   PRO   HB2    H   1   2.362   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      106   .   1   1   21   21   PRO   HG2    H   1   1.58    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      107   .   1   1   21   21   PRO   HD2    H   1   3.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      108   .   1   1   23   23   ASP   H      H   1   7.45    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      109   .   1   1   23   23   ASP   HA     H   1   4.38    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      110   .   1   1   23   23   ASP   HB2    H   1   2.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      111   .   1   1   23   23   ASP   HB3    H   1   2.53    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      112   .   1   1   24   24   CYS   HA     H   1   6.20    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      113   .   1   1   24   24   CYS   HB2    H   1   4.96    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      114   .   1   1   24   24   CYS   HB3    H   1   2.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      115   .   1   1   25   25   ILE   H      H   1   8.00    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      116   .   1   1   25   25   ILE   HA     H   1   5.28    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      117   .   1   1   25   25   ILE   HB     H   1   1.82    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      118   .   1   1   25   25   ILE   HG21   H   1   0.99    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      119   .   1   1   25   25   ILE   HG22   H   1   0.99    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      120   .   1   1   25   25   ILE   HG23   H   1   0.99    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      121   .   1   1   26   26   HIS   H      H   1   9.77    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      122   .   1   1   26   26   HIS   HA     H   1   5.08    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      123   .   1   1   26   26   HIS   HB2    H   1   3.191   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      124   .   1   1   26   26   HIS   HB3    H   1   3.662   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      125   .   1   1   26   26   HIS   HD1    H   1   7.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      126   .   1   1   27   27   GLU   H      H   1   9.22    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      127   .   1   1   27   27   GLU   HA     H   1   2.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      128   .   1   1   27   27   GLU   HB2    H   1   1.291   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      129   .   1   1   27   27   GLU   HB3    H   1   1.912   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      130   .   1   1   27   27   GLU   HG2    H   1   1.601   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      131   .   1   1   27   27   GLU   HG3    H   1   2.232   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      132   .   1   1   28   28   GLY   H      H   1   7.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      133   .   1   1   28   28   GLY   HA2    H   1   4.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      134   .   1   1   28   28   GLY   HA3    H   1   3.81    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      135   .   1   1   29   29   GLU   H      H   1   9.15    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      136   .   1   1   29   29   GLU   HA     H   1   3.96    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      137   .   1   1   29   29   GLU   HB2    H   1   2.04    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      138   .   1   1   29   29   GLU   HG2    H   1   2.33    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      139   .   1   1   29   29   GLU   HG3    H   1   2.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      140   .   1   1   30   30   ASP   H      H   1   8.89    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      141   .   1   1   30   30   ASP   HA     H   1   4.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      142   .   1   1   30   30   ASP   HB2    H   1   2.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      143   .   1   1   30   30   ASP   HB3    H   1   2.66    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      144   .   1   1   31   31   GLN   H      H   1   7.21    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      145   .   1   1   31   31   GLN   HA     H   1   4.53    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      146   .   1   1   31   31   GLN   HB2    H   1   2.041   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      147   .   1   1   31   31   GLN   HB3    H   1   1.652   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      148   .   1   1   31   31   GLN   HG2    H   1   1.45    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      149   .   1   1   31   31   GLN   HG3    H   1   0.55    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      150   .   1   1   31   31   GLN   HE21   H   1   5.632   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      151   .   1   1   31   31   GLN   HE22   H   1   7.201   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      152   .   1   1   32   32   TYR   H      H   1   7.70    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      153   .   1   1   32   32   TYR   HA     H   1   5.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      154   .   1   1   32   32   TYR   HB2    H   1   2.651   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      155   .   1   1   32   32   TYR   HB3    H   1   1.202   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      156   .   1   1   32   32   TYR   HH     H   1   6.44    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      157   .   1   1   33   33   TYR   H      H   1   8.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      158   .   1   1   33   33   TYR   HA     H   1   5.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      159   .   1   1   33   33   TYR   HB2    H   1   2.291   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      160   .   1   1   33   33   TYR   HB3    H   1   3.012   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      161   .   1   1   33   33   TYR   HD1    H   1   6.18    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      162   .   1   1   33   33   TYR   HE1    H   1   6.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      163   .   1   1   33   33   TYR   HH     H   1   5.52    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      164   .   1   1   34   34   ILE   H      H   1   9.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      165   .   1   1   34   34   ILE   HA     H   1   5.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      166   .   1   1   34   34   ILE   HB     H   1   2.40    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      167   .   1   1   34   34   ILE   HG21   H   1   2.20    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      168   .   1   1   34   34   ILE   HG22   H   1   2.20    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      169   .   1   1   34   34   ILE   HG23   H   1   2.20    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      170   .   1   1   35   35   ASP   H      H   1   8.39    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      171   .   1   1   35   35   ASP   HA     H   1   4.23    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      172   .   1   1   35   35   ASP   HB2    H   1   2.541   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      173   .   1   1   35   35   ASP   HB3    H   1   1.032   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      174   .   1   1   36   36   PRO   HA     H   1   4.23    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      175   .   1   1   36   36   PRO   HB2    H   1   2.081   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      176   .   1   1   36   36   PRO   HB3    H   1   2.392   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      177   .   1   1   36   36   PRO   HG2    H   1   1.961   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      178   .   1   1   36   36   PRO   HG3    H   1   2.002   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      179   .   1   1   36   36   PRO   HD2    H   1   4.18    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      180   .   1   1   36   36   PRO   HD3    H   1   4.57    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      181   .   1   1   37   37   ASP   H      H   1   8.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      182   .   1   1   37   37   ASP   HA     H   1   4.70    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      183   .   1   1   37   37   ASP   HB2    H   1   2.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      184   .   1   1   37   37   ASP   HB3    H   1   2.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      185   .   1   1   38   38   VAL   H      H   1   6.95    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      186   .   1   1   38   38   VAL   HA     H   1   4.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      187   .   1   1   38   38   VAL   HB     H   1   1.51    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      188   .   1   1   38   38   VAL   HG11   H   1   0.75    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      189   .   1   1   38   38   VAL   HG12   H   1   0.75    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      190   .   1   1   38   38   VAL   HG13   H   1   0.75    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      191   .   1   1   38   38   VAL   HG21   H   1   0.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      192   .   1   1   38   38   VAL   HG22   H   1   0.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      193   .   1   1   38   38   VAL   HG23   H   1   0.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      194   .   1   1   39   39   CYS   H      H   1   7.41    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      195   .   1   1   39   39   CYS   HB2    H   1   8.551   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      196   .   1   1   39   39   CYS   HB3    H   1   10.77   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      197   .   1   1   40   40   ILE   HA     H   1   5.21    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      198   .   1   1   40   40   ILE   HB     H   1   2.72    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      199   .   1   1   40   40   ILE   HG21   H   1   1.10    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      200   .   1   1   40   40   ILE   HG22   H   1   1.10    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      201   .   1   1   40   40   ILE   HG23   H   1   1.10    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      202   .   1   1   41   41   ASP   HA     H   1   5.24    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      203   .   1   1   41   41   ASP   HB2    H   1   3.392   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      204   .   1   1   41   41   ASP   HB3    H   1   3.061   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      205   .   1   1   42   42   CYS   HA     H   1   9.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      206   .   1   1   42   42   CYS   HB2    H   1   9.401   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      207   .   1   1   42   42   CYS   HB3    H   1   15.30   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      208   .   1   1   43   43   GLY   H      H   1   8.08    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      209   .   1   1   43   43   GLY   HA2    H   1   4.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      210   .   1   1   43   43   GLY   HA3    H   1   4.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      211   .   1   1   45   45   CYS   HA     H   1   6.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      212   .   1   1   45   45   CYS   HB2    H   1   15.00   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      213   .   1   1   45   45   CYS   HB3    H   1   4.922   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      214   .   1   1   46   46   GLU   H      H   1   8.42    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      215   .   1   1   46   46   GLU   HA     H   1   3.55    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      216   .   1   1   46   46   GLU   HB2    H   1   2.08    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      217   .   1   1   46   46   GLU   HB3    H   1   1.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      218   .   1   1   46   46   GLU   HG2    H   1   2.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      219   .   1   1   47   47   ALA   H      H   1   6.89    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      220   .   1   1   47   47   ALA   HA     H   1   4.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      221   .   1   1   47   47   ALA   HB1    H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      222   .   1   1   47   47   ALA   HB2    H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      223   .   1   1   47   47   ALA   HB3    H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      224   .   1   1   48   48   VAL   H      H   1   6.68    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      225   .   1   1   48   48   VAL   HA     H   1   4.37    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      226   .   1   1   48   48   VAL   HB     H   1   2.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      227   .   1   1   48   48   VAL   HG11   H   1   0.39    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      228   .   1   1   48   48   VAL   HG12   H   1   0.39    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      229   .   1   1   48   48   VAL   HG13   H   1   0.39    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      230   .   1   1   48   48   VAL   HG21   H   1   0.68    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      231   .   1   1   48   48   VAL   HG22   H   1   0.68    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      232   .   1   1   48   48   VAL   HG23   H   1   0.68    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      233   .   1   1   49   49   CYS   HA     H   1   3.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      234   .   1   1   49   49   CYS   HB2    H   1   9.001   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      235   .   1   1   49   49   CYS   HB3    H   1   13.15   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      236   .   1   1   50   50   PRO   HD2    H   1   3.35    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      237   .   1   1   51   51   VAL   HA     H   1   3.27    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      238   .   1   1   51   51   VAL   HB     H   1   1.20    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      239   .   1   1   51   51   VAL   HG11   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      240   .   1   1   51   51   VAL   HG12   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      241   .   1   1   51   51   VAL   HG13   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      242   .   1   1   51   51   VAL   HG21   H   1   0.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      243   .   1   1   51   51   VAL   HG22   H   1   0.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      244   .   1   1   51   51   VAL   HG23   H   1   0.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      245   .   1   1   52   52   SER   H      H   1   7.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      246   .   1   1   52   52   SER   HA     H   1   4.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      247   .   1   1   52   52   SER   HB2    H   1   4.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      248   .   1   1   52   52   SER   HB3    H   1   3.88    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      249   .   1   1   53   53   ALA   H      H   1   8.00    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      250   .   1   1   54   54   ILE   HA     H   1   4.99    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      251   .   1   1   54   54   ILE   HB     H   1   1.45    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      252   .   1   1   54   54   ILE   HG21   H   1   0.94    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      253   .   1   1   54   54   ILE   HG22   H   1   0.94    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      254   .   1   1   54   54   ILE   HG23   H   1   0.94    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      255   .   1   1   55   55   TYR   H      H   1   8.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      256   .   1   1   55   55   TYR   HA     H   1   4.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      257   .   1   1   55   55   TYR   HB2    H   1   3.072   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      258   .   1   1   55   55   TYR   HB3    H   1   2.401   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      259   .   1   1   55   55   TYR   HD1    H   1   7.1     0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      260   .   1   1   55   55   TYR   HE1    H   1   6.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      261   .   1   1   56   56   HIS   H      H   1   9.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      262   .   1   1   56   56   HIS   HA     H   1   3.27    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      263   .   1   1   56   56   HIS   HB2    H   1   2.391   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      264   .   1   1   56   56   HIS   HB3    H   1   2.732   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      265   .   1   1   56   56   HIS   HD1    H   1   6.83    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      266   .   1   1   57   57   GLU   H      H   1   7.73    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      267   .   1   1   57   57   GLU   HA     H   1   3.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      268   .   1   1   57   57   GLU   HB2    H   1   1.80    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      269   .   1   1   57   57   GLU   HB3    H   1   1.69    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      270   .   1   1   57   57   GLU   HG2    H   1   2.21    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      271   .   1   1   57   57   GLU   HG3    H   1   2.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      272   .   1   1   58   58   ASP   H      H   1   9.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      273   .   1   1   58   58   ASP   HA     H   1   4.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      274   .   1   1   58   58   ASP   HB2    H   1   2.31    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      275   .   1   1   58   58   ASP   HB3    H   1   2.62    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      276   .   1   1   59   59   PHE   H      H   1   8.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      277   .   1   1   59   59   PHE   HA     H   1   4.66    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      278   .   1   1   59   59   PHE   HB2    H   1   2.911   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      279   .   1   1   59   59   PHE   HB3    H   1   3.752   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      280   .   1   1   59   59   PHE   HD1    H   1   7.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      281   .   1   1   60   60   VAL   H      H   1   6.96    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      282   .   1   1   60   60   VAL   HA     H   1   3.41    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      283   .   1   1   60   60   VAL   HB     H   1   1.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      284   .   1   1   60   60   VAL   HG11   H   1   1.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      285   .   1   1   60   60   VAL   HG12   H   1   1.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      286   .   1   1   60   60   VAL   HG13   H   1   1.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      287   .   1   1   61   61   PRO   HA     H   1   4.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      288   .   1   1   61   61   PRO   HB2    H   1   1.121   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      289   .   1   1   61   61   PRO   HB3    H   1   2.072   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      290   .   1   1   61   61   PRO   HG2    H   1   1.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      291   .   1   1   61   61   PRO   HG3    H   1   1.59    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      292   .   1   1   61   61   PRO   HD2    H   1   2.841   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      293   .   1   1   61   61   PRO   HD3    H   1   2.672   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      294   .   1   1   62   62   GLU   H      H   1   8.64    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      295   .   1   1   62   62   GLU   HA     H   1   3.83    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      296   .   1   1   62   62   GLU   HB2    H   1   2.091   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      297   .   1   1   62   62   GLU   HB3    H   1   1.922   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      298   .   1   1   62   62   GLU   HG2    H   1   2.31    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      299   .   1   1   62   62   GLU   HG3    H   1   2.27    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      300   .   1   1   63   63   GLU   H      H   1   9.62    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      301   .   1   1   63   63   GLU   HA     H   1   4.17    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      302   .   1   1   63   63   GLU   HB2    H   1   1.721   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      303   .   1   1   63   63   GLU   HB3    H   1   1.632   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      304   .   1   1   63   63   GLU   HG2    H   1   1.45    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      305   .   1   1   64   64   TRP   H      H   1   8.24    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      306   .   1   1   64   64   TRP   HA     H   1   5.64    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      307   .   1   1   64   64   TRP   HB2    H   1   2.921   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      308   .   1   1   64   64   TRP   HB3    H   1   3.752   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      309   .   1   1   64   64   TRP   HD1    H   1   7.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      310   .   1   1   64   64   TRP   HE1    H   1   7.19    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      311   .   1   1   64   64   TRP   HE3    H   1   9.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      312   .   1   1   64   64   TRP   HZ2    H   1   7.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      313   .   1   1   64   64   TRP   HZ3    H   1   7.50    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      314   .   1   1   64   64   TRP   HH2    H   1   7.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      315   .   1   1   65   65   LYS   H      H   1   7.80    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      316   .   1   1   65   65   LYS   HA     H   1   4.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      317   .   1   1   65   65   LYS   HB2    H   1   2.081   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      318   .   1   1   65   65   LYS   HB3    H   1   2.032   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      319   .   1   1   65   65   LYS   HG2    H   1   1.61    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      320   .   1   1   65   65   LYS   HD2    H   1   1.69    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      321   .   1   1   65   65   LYS   HE2    H   1   2.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      322   .   1   1   66   66   SER   HA     H   1   4.28    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      323   .   1   1   66   66   SER   HB2    H   1   4.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      324   .   1   1   66   66   SER   HB3    H   1   3.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      325   .   1   1   67   67   TYR   H      H   1   8.80    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      326   .   1   1   67   67   TYR   HA     H   1   4.17    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      327   .   1   1   67   67   TYR   HB2    H   1   3.431   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      328   .   1   1   67   67   TYR   HB3    H   1   3.012   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      329   .   1   1   67   67   TYR   HD1    H   1   7.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      330   .   1   1   67   67   TYR   HE1    H   1   7.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      331   .   1   1   68   68   ILE   H      H   1   8.33    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      332   .   1   1   68   68   ILE   HA     H   1   3.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      333   .   1   1   68   68   ILE   HB     H   1   2.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      334   .   1   1   68   68   ILE   HG12   H   1   1.92    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      335   .   1   1   68   68   ILE   HG13   H   1   1.24    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      336   .   1   1   68   68   ILE   HG21   H   1   1.04    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      337   .   1   1   68   68   ILE   HG22   H   1   1.04    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      338   .   1   1   68   68   ILE   HG23   H   1   1.04    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      339   .   1   1   68   68   ILE   HD11   H   1   1.11    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      340   .   1   1   68   68   ILE   HD12   H   1   1.11    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      341   .   1   1   68   68   ILE   HD13   H   1   1.11    0.02   .   1   .   .   .   .   .   .   .   .   4229   1
      342   .   1   1   69   69   GLN   H      H   1   8.06    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      343   .   1   1   69   69   GLN   HA     H   1   4.05    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      344   .   1   1   69   69   GLN   HB2    H   1   2.261   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      345   .   1   1   69   69   GLN   HB3    H   1   2.112   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      346   .   1   1   69   69   GLN   HG2    H   1   2.52    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      347   .   1   1   69   69   GLN   HG3    H   1   2.47    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      348   .   1   1   69   69   GLN   HE21   H   1   8.16    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      349   .   1   1   69   69   GLN   HE22   H   1   6.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      350   .   1   1   70   70   LYS   H      H   1   8.08    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      351   .   1   1   70   70   LYS   HA     H   1   4.07    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      352   .   1   1   70   70   LYS   HB2    H   1   2.031   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      353   .   1   1   70   70   LYS   HB3    H   1   1.802   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      354   .   1   1   70   70   LYS   HG2    H   1   1.461   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      355   .   1   1   70   70   LYS   HG3    H   1   1.552   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      356   .   1   1   70   70   LYS   HD2    H   1   2.96    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      357   .   1   1   70   70   LYS   HE2    H   1   3.62    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      358   .   1   1   71   71   ASN   H      H   1   8.22    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      359   .   1   1   71   71   ASN   HA     H   1   4.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      360   .   1   1   71   71   ASN   HB2    H   1   3.721   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      361   .   1   1   71   71   ASN   HB3    H   1   3.322   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      362   .   1   1   71   71   ASN   HD21   H   1   8.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      363   .   1   1   72   72   ARG   H      H   1   7.32    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      364   .   1   1   72   72   ARG   HA     H   1   4.04    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      365   .   1   1   72   72   ARG   HB2    H   1   2.042   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      366   .   1   1   72   72   ARG   HB3    H   1   2.131   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      367   .   1   1   72   72   ARG   HG2    H   1   1.62    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      368   .   1   1   72   72   ARG   HG3    H   1   1.81    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      369   .   1   1   72   72   ARG   HD2    H   1   3.45    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      370   .   1   1   72   72   ARG   HD3    H   1   3.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      371   .   1   1   72   72   ARG   HE     H   1   7.61    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      372   .   1   1   73   73   ASP   H      H   1   9.29    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      373   .   1   1   73   73   ASP   HA     H   1   4.39    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      374   .   1   1   73   73   ASP   HB2    H   1   2.711   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      375   .   1   1   73   73   ASP   HB3    H   1   2.632   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      376   .   1   1   74   74   PHE   H      H   1   7.32    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      377   .   1   1   74   74   PHE   HA     H   1   3.75    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      378   .   1   1   74   74   PHE   HB2    H   1   2.18    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      379   .   1   1   74   74   PHE   HB3    H   1   2.13    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      380   .   1   1   74   74   PHE   HD1    H   1   5.69    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      381   .   1   1   74   74   PHE   HE1    H   1   6.93    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      382   .   1   1   74   74   PHE   HZ     H   1   7.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      383   .   1   1   75   75   PHE   H      H   1   7.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      384   .   1   1   75   75   PHE   HA     H   1   4.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      385   .   1   1   75   75   PHE   HB2    H   1   2.731   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      386   .   1   1   75   75   PHE   HB3    H   1   3.452   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      387   .   1   1   75   75   PHE   HD1    H   1   7.61    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      388   .   1   1   75   75   PHE   HE1    H   1   7.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      389   .   1   1   75   75   PHE   HZ     H   1   7.41    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      390   .   1   1   76   76   LYS   H      H   1   7.37    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      391   .   1   1   76   76   LYS   HA     H   1   4.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      392   .   1   1   76   76   LYS   HB2    H   1   1.801   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      393   .   1   1   76   76   LYS   HB3    H   1   1.882   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      394   .   1   1   76   76   LYS   HG2    H   1   1.511   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      395   .   1   1   76   76   LYS   HG3    H   1   1.452   0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      396   .   1   1   76   76   LYS   HD2    H   1   1.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      397   .   1   1   76   76   LYS   HE2    H   1   2.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      398   .   1   1   77   77   LYS   H      H   1   7.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      399   .   1   1   77   77   LYS   HA     H   1   4.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      400   .   1   1   77   77   LYS   HB2    H   1   1.65    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      401   .   1   1   77   77   LYS   HB3    H   1   1.35    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      402   .   1   1   77   77   LYS   HG2    H   1   1.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      403   .   1   1   77   77   LYS   HD2    H   1   1.80    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
      404   .   1   1   77   77   LYS   HE2    H   1   2.92    0.02   .   2   .   .   .   .   .   .   .   .   4229   1
   stop_
save_

save_chemical_shift_assignment_two
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  chemical_shift_assignment_two
   _Assigned_chem_shift_list.Entry_ID                      4229
   _Assigned_chem_shift_list.ID                            2
   _Assigned_chem_shift_list.Sample_condition_list_ID      2
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_cond_2
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details
;
The assignments of this data set were derived
from 1D-NOE difference experiments at 282 K in
D2O solution. Hence, they refer only to protons 
in spatial proximity to the hyperfine-shifted
betaCh2 protons of the cluster coordinating
cysteines.
;
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Sample_state
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

      .   .   1   $sample_1   .   4229   2
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1     .   1   1   3    3    VAL   H      H   1   8.93    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      2     .   1   1   3    3    VAL   HA     H   1   4.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      3     .   1   1   3    3    VAL   HB     H   1   1.90    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      4     .   1   1   3    3    VAL   HG11   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      5     .   1   1   3    3    VAL   HG12   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      6     .   1   1   3    3    VAL   HG13   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      7     .   1   1   5    5    THR   H      H   1   8.42    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      8     .   1   1   5    5    THR   HA     H   1   4.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      9     .   1   1   5    5    THR   HB     H   1   3.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      10    .   1   1   5    5    THR   HG21   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      11    .   1   1   5    5    THR   HG22   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      12    .   1   1   5    5    THR   HG23   H   1   1.35    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      13    .   1   1   6    6    GLU   HA     H   1   3.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      14    .   1   1   6    6    GLU   HB2    H   1   0.732   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      15    .   1   1   6    6    GLU   HG2    H   1   2.181   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      16    .   1   1   6    6    GLU   HG3    H   1   1.922   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      17    .   1   1   7    7    PRO   HA     H   1   4.28    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      18    .   1   1   7    7    PRO   HB2    H   1   2.36    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      19    .   1   1   7    7    PRO   HB3    H   1   1.28    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      20    .   1   1   7    7    PRO   HG2    H   1   1.93    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      21    .   1   1   7    7    PRO   HD2    H   1   2.18    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      22    .   1   1   7    7    PRO   HD3    H   1   2.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      23    .   1   1   9    9    ILE   H      H   1   7.79    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      24    .   1   1   9    9    ILE   HA     H   1   4.33    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      25    .   1   1   9    9    ILE   HB     H   1   1.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      26    .   1   1   9    9    ILE   HG12   H   1   1.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      27    .   1   1   9    9    ILE   HD11   H   1   0.81    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      28    .   1   1   9    9    ILE   HD12   H   1   0.81    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      29    .   1   1   9    9    ILE   HD13   H   1   0.81    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      30    .   1   1   17   17   VAL   HA     H   1   4.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      31    .   1   1   17   17   VAL   HB     H   1   2.83    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      32    .   1   1   17   17   VAL   HG11   H   1   0.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      33    .   1   1   17   17   VAL   HG12   H   1   0.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      34    .   1   1   17   17   VAL   HG13   H   1   0.98    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      35    .   1   1   17   17   VAL   HG21   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      36    .   1   1   17   17   VAL   HG22   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      37    .   1   1   17   17   VAL   HG23   H   1   0.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      38    .   1   1   18   18   GLU   H      H   1   6.92    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      39    .   1   1   18   18   GLU   HA     H   1   4.09    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      40    .   1   1   18   18   GLU   HB2    H   1   2.081   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      41    .   1   1   18   18   GLU   HG2    H   1   2.33    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      42    .   1   1   18   18   GLU   HG3    H   1   2.25    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      43    .   1   1   19   19   VAL   H      H   1   6.64    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      44    .   1   1   19   19   VAL   HA     H   1   4.48    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      45    .   1   1   19   19   VAL   HB     H   1   2.18    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      46    .   1   1   19   19   VAL   HG11   H   1   0.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      47    .   1   1   19   19   VAL   HG12   H   1   0.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      48    .   1   1   19   19   VAL   HG13   H   1   0.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      49    .   1   1   19   19   VAL   HG21   H   1   0.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      50    .   1   1   19   19   VAL   HG22   H   1   0.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      51    .   1   1   19   19   VAL   HG23   H   1   0.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      52    .   1   1   21   21   PRO   HA     H   1   5.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      53    .   1   1   21   21   PRO   HB2    H   1   2.422   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      54    .   1   1   23   23   ASP   H      H   1   7.42    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      55    .   1   1   23   23   ASP   HA     H   1   4.32    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      56    .   1   1   23   23   ASP   HB2    H   1   2.92    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      57    .   1   1   23   23   ASP   HB3    H   1   2.52    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      58    .   1   1   25   25   ILE   H      H   1   7.97    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      59    .   1   1   25   25   ILE   HA     H   1   5.22    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      60    .   1   1   25   25   ILE   HB     H   1   1.79    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      61    .   1   1   25   25   ILE   HG12   H   1   0.95    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      62    .   1   1   26   26   HIS   H      H   1   9.70    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      63    .   1   1   26   26   HIS   HA     H   1   5.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      64    .   1   1   26   26   HIS   HB2    H   1   3.161   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      65    .   1   1   26   26   HIS   HB3    H   1   3.632   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      66    .   1   1   26   26   HIS   HD1    H   1   7.23    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      67    .   1   1   27   27   GLU   H      H   1   9.05    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      68    .   1   1   27   27   GLU   HA     H   1   2.66    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      69    .   1   1   27   27   GLU   HB2    H   1   1.201   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      70    .   1   1   27   27   GLU   HB3    H   1   1.772   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      71    .   1   1   27   27   GLU   HG2    H   1   1.361   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      72    .   1   1   27   27   GLU   HG3    H   1   2.202   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      73    .   1   1   28   28   GLY   H      H   1   7.70    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      74    .   1   1   28   28   GLY   HA2    H   1   4.93    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      75    .   1   1   28   28   GLY   HA3    H   1   3.81    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      76    .   1   1   30   30   ASP   H      H   1   8.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      77    .   1   1   30   30   ASP   HA     H   1   4.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      78    .   1   1   30   30   ASP   HB2    H   1   2.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      79    .   1   1   30   30   ASP   HB3    H   1   2.67    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      80    .   1   1   31   31   GLN   H      H   1   7.28    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      81    .   1   1   31   31   GLN   HA     H   1   4.56    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      82    .   1   1   31   31   GLN   HB2    H   1   2.041   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      83    .   1   1   31   31   GLN   HB3    H   1   1.752   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      84    .   1   1   31   31   GLN   HG2    H   1   1.31    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      85    .   1   1   31   31   GLN   HG3    H   1   0.52    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      86    .   1   1   31   31   GLN   HE21   H   1   7.101   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      87    .   1   1   31   31   GLN   HE22   H   1   5.522   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      88    .   1   1   33   33   TYR   H      H   1   8.86    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      89    .   1   1   33   33   TYR   HA     H   1   4.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      90    .   1   1   33   33   TYR   HB2    H   1   2.241   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      91    .   1   1   33   33   TYR   HB3    H   1   2.962   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      92    .   1   1   33   33   TYR   HD1    H   1   6.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      93    .   1   1   33   33   TYR   HE1    H   1   6.12    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      94    .   1   1   34   34   ILE   H      H   1   9.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      95    .   1   1   34   34   ILE   HA     H   1   5.01    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      96    .   1   1   34   34   ILE   HB     H   1   2.35    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      97    .   1   1   34   34   ILE   HG12   H   1   2.20    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      98    .   1   1   35   35   ASP   H      H   1   8.37    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      99    .   1   1   35   35   ASP   HA     H   1   4.23    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      100   .   1   1   35   35   ASP   HB2    H   1   2.521   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      101   .   1   1   35   35   ASP   HB3    H   1   0.982   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      102   .   1   1   47   47   ALA   H      H   1   7.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      103   .   1   1   47   47   ALA   HA     H   1   4.21    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      104   .   1   1   47   47   ALA   HB1    H   1   1.39    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      105   .   1   1   47   47   ALA   HB2    H   1   1.39    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      106   .   1   1   47   47   ALA   HB3    H   1   1.39    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
      107   .   1   1   48   48   VAL   H      H   1   6.79    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      108   .   1   1   48   48   VAL   HA     H   1   4.42    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      109   .   1   1   48   48   VAL   HB     H   1   2.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      110   .   1   1   48   48   VAL   HG11   H   1   0.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      111   .   1   1   48   48   VAL   HG12   H   1   0.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      112   .   1   1   48   48   VAL   HG13   H   1   0.76    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      113   .   1   1   48   48   VAL   HG21   H   1   0.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      114   .   1   1   48   48   VAL   HG22   H   1   0.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      115   .   1   1   48   48   VAL   HG23   H   1   0.60    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      116   .   1   1   54   54   ILE   H      H   1   7.95    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      117   .   1   1   54   54   ILE   HA     H   1   5.04    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      118   .   1   1   55   55   TYR   H      H   1   8.44    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      119   .   1   1   55   55   TYR   HA     H   1   4.85    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      120   .   1   1   55   55   TYR   HB2    H   1   3.102   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      121   .   1   1   55   55   TYR   HB3    H   1   2.441   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      122   .   1   1   55   55   TYR   HD1    H   1   7.16    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      123   .   1   1   55   55   TYR   HE1    H   1   7.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      124   .   1   1   56   56   HIS   H      H   1   9.38    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      125   .   1   1   56   56   HIS   HA     H   1   3.26    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      126   .   1   1   56   56   HIS   HB2    H   1   2.441   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      127   .   1   1   56   56   HIS   HB3    H   1   2.762   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      128   .   1   1   56   56   HIS   HD1    H   1   6.83    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      129   .   1   1   56   56   HIS   HE1    H   1   7.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      130   .   1   1   57   57   GLU   H      H   1   7.71    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      131   .   1   1   57   57   GLU   HA     H   1   3.84    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      132   .   1   1   57   57   GLU   HB2    H   1   1.80    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      133   .   1   1   57   57   GLU   HB3    H   1   1.69    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      134   .   1   1   57   57   GLU   HG2    H   1   2.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      135   .   1   1   57   57   GLU   HG3    H   1   2.20    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      136   .   1   1   58   58   ASP   H      H   1   10.0    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      137   .   1   1   58   58   ASP   HA     H   1   4.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      138   .   1   1   58   58   ASP   HB2    H   1   2.63    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      139   .   1   1   58   58   ASP   HB3    H   1   2.31    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      140   .   1   1   59   59   PHE   HA     H   1   4.67    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      141   .   1   1   59   59   PHE   HB2    H   1   2.931   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      142   .   1   1   59   59   PHE   HB3    H   1   3.762   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      143   .   1   1   59   59   PHE   HD1    H   1   7.37    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      144   .   1   1   63   63   GLU   H      H   1   9.65    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      145   .   1   1   63   63   GLU   HA     H   1   4.19    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      146   .   1   1   63   63   GLU   HB2    H   1   1.761   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      147   .   1   1   63   63   GLU   HB3    H   1   1.712   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      148   .   1   1   63   63   GLU   HG2    H   1   1.50    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      149   .   1   1   64   64   TRP   H      H   1   8.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      150   .   1   1   64   64   TRP   HA     H   1   5.63    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      151   .   1   1   64   64   TRP   HB2    H   1   2.931   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      152   .   1   1   64   64   TRP   HB3    H   1   3.752   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      153   .   1   1   64   64   TRP   HD1    H   1   7.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      154   .   1   1   64   64   TRP   HE1    H   1   7.19    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      155   .   1   1   64   64   TRP   HE3    H   1   9.94    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      156   .   1   1   64   64   TRP   HZ2    H   1   7.46    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      157   .   1   1   64   64   TRP   HZ3    H   1   7.50    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      158   .   1   1   64   64   TRP   HH2    H   1   7.34    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      159   .   1   1   67   67   TYR   H      H   1   8.74    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      160   .   1   1   67   67   TYR   HA     H   1   4.14    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      161   .   1   1   67   67   TYR   HB2    H   1   3.361   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      162   .   1   1   67   67   TYR   HB3    H   1   2.982   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      163   .   1   1   67   67   TYR   HD1    H   1   7.51    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      164   .   1   1   67   67   TYR   HE1    H   1   7.02    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      165   .   1   1   71   71   ASN   H      H   1   8.19    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      166   .   1   1   71   71   ASN   HA     H   1   4.87    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      167   .   1   1   71   71   ASN   HB2    H   1   3.701   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      168   .   1   1   71   71   ASN   HB3    H   1   3.292   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      169   .   1   1   71   71   ASN   HD21   H   1   8.64    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      170   .   1   1   72   72   ARG   H      H   1   7.29    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      171   .   1   1   72   72   ARG   HA     H   1   4.03    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      172   .   1   1   72   72   ARG   HB2    H   1   2.032   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      173   .   1   1   72   72   ARG   HB3    H   1   2.111   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      174   .   1   1   72   72   ARG   HG2    H   1   1.79    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      175   .   1   1   72   72   ARG   HG3    H   1   1.61    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      176   .   1   1   72   72   ARG   HE     H   1   7.54    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      177   .   1   1   73   73   ASP   H      H   1   9.27    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      178   .   1   1   73   73   ASP   HA     H   1   4.38    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      179   .   1   1   73   73   ASP   HB2    H   1   2.701   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      180   .   1   1   73   73   ASP   HB3    H   1   2.622   0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      181   .   1   1   74   74   PHE   H      H   1   7.30    0.02   .   2   .   .   .   .   .   .   .   .   4229   2
      182   .   1   1   74   74   PHE   HA     H   1   3.73    0.02   .   1   .   .   .   .   .   .   .   .   4229   2
   stop_
save_