data_4910


#######################
#  Entry information  #
#######################
save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             4910
   _Entry.Title
;
1H and 15N chemical shift assignments for LEKTI domain one (HF6478)
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2000-12-06
   _Entry.Accession_date                 2000-12-06
   _Entry.Last_release_date              2000-12-06
   _Entry.Original_release_date          2000-12-06
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.0.16
   _Entry.Original_NMR_STAR_version      2.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    .
   _Entry.Source_data_format             .
   _Entry.Source_data_format_version     .
   _Entry.Generated_software_name        .
   _Entry.Generated_software_version     .
   _Entry.Generated_software_ID          .
   _Entry.Generated_software_label       .
   _Entry.Generated_date                 .
   _Entry.DOI                            .
   _Entry.UUID                           .
   _Entry.Related_coordinate_file_name   .
   _Entry.Details                        .
   _Entry.BMRB_internal_directory_name   .

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

      1   Thomas   Lauber      .   .           .   .   4910
      2   Knut     Adermann    .   .           .   .   4910
      3   Axel     Schulz      .   .           .   .   4910
      4   Wolf     Forssmann   .   Georg       .   .   4910
      5   Paul     Roesch      .   .           .   .   4910
      6   Ute      Marx        .   Charlotte   .   .   4910
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   2   4910
      coupling_constants         1   4910
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '15N chemical shifts'   51    4910
      '1H chemical shifts'    686   4910
      'coupling constants'    13    4910
   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   .   .   2005-11-11   .   original   BMRB   .   4910
   stop_

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

      PDB   1HDL   'BMRB Entry Tracking System'   4910
   stop_
save_


###############
#  Citations  #
###############
save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     4910
   _Citation.ID                           1
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    12684009
   _Citation.Full_citation                .
   _Citation.Title
;
Homologous proteins with different folds: the three-dimensional structures
of domains 1 and 6 of the multiple Kazal-type inhibitor LEKTI
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'J. Mol. Biol.'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               328
   _Citation.Journal_issue                1
   _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                   205
   _Citation.Page_last                    219
   _Citation.Year                         2003
   _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   Thomas   Lauber      .   .           .   .   4910   1
      2   Axel     Schulz      .   .           .   .   4910   1
      3   K.       Schweimer   .   .           .   .   4910   1
      4   Knut     Adermann    .   .           .   .   4910   1
      5   Ute      Marx        .   Charlotte   .   .   4910   1
   stop_
save_

save_ref-1
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 ref-1
   _Citation.Entry_ID                     4910
   _Citation.ID                           2
   _Citation.Class                        'reference citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    .
   _Citation.Full_citation                .
   _Citation.Title
;
NMRView: A computer program for the visualization and analysis of NMR data
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'J. Biomol. NMR'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               4
   _Citation.Journal_issue                .
   _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                   603
   _Citation.Page_last                    614
   _Citation.Year                         1994
   _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   B.   Johnson   .   A.   .   .   4910   2
      2   R.   Blevins   .   A.   .   .   4910   2
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################
save_system_HF6478
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      system_HF6478
   _Assembly.Entry_ID                          4910
   _Assembly.ID                                1
   _Assembly.Name                              'LEKTI domain one'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              .
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       'all disulfide 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   4910   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   HF6478   1   $HF6478_monomer   .   .   .   native   .   .   .   .   .   4910   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_asym_ID_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_asym_ID_2
      _Bond.Auth_seq_ID_2
      _Bond.Auth_comp_ID_2
      _Bond.Auth_atom_ID_2
      _Bond.Entry_ID
      _Bond.Assembly_ID

      1   disulfide   single   .   1   .   1   CYS   8    8    SG   .   1   .   1   CYS   44   44   SG   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      2   disulfide   single   .   1   .   1   CYS   22   22   SG   .   1   .   1   CYS   41   41   SG   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
   stop_

   loop_
      _Assembly_db_link.Author_supplied
      _Assembly_db_link.Database_code
      _Assembly_db_link.Accession_code
      _Assembly_db_link.Entry_mol_code
      _Assembly_db_link.Entry_mol_name
      _Assembly_db_link.Entry_experimental_method
      _Assembly_db_link.Entry_structure_resolution
      _Assembly_db_link.Entry_relation_type
      _Assembly_db_link.Entry_details
      _Assembly_db_link.Entry_ID
      _Assembly_db_link.Assembly_ID

      yes   PDB   1HDL   .   .   .   .   .   .   4910   1
   stop_

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

      HF6478               abbreviation   4910   1
      'LEKTI domain one'   system         4910   1
   stop_

   loop_
      _Assembly_bio_function.Biological_function
      _Assembly_bio_function.Entry_ID
      _Assembly_bio_function.Assembly_ID

      'putative serine proteinase inhibitor'   4910   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################
save_HF6478_monomer
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      HF6478_monomer
   _Entity.Entry_ID                          4910
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              HF6478
   _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
;
KNEDQEMCHEFQAFMKNGKL
FCPQDKKFFQSLDGIMFINK
CATCKMILEKEAKSQ
;
   _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                55
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'all disulfide bound'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    6478
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     2008-08-19
   _Entity.DB_query_revised_last_date        2008-08-19

   loop_
      _Entity_db_link.Ordinal
      _Entity_db_link.Author_supplied
      _Entity_db_link.Database_code
      _Entity_db_link.Accession_code
      _Entity_db_link.Entry_mol_code
      _Entity_db_link.Entry_mol_name
      _Entity_db_link.Entry_experimental_method
      _Entity_db_link.Entry_structure_resolution
      _Entity_db_link.Entry_relation_type
      _Entity_db_link.Entry_details
      _Entity_db_link.Chimera_segment_ID
      _Entity_db_link.Seq_query_to_submitted_percent
      _Entity_db_link.Seq_subject_length
      _Entity_db_link.Seq_identity
      _Entity_db_link.Seq_positive
      _Entity_db_link.Seq_homology_expectation_val
      _Entity_db_link.Seq_align_begin
      _Entity_db_link.Seq_align_end
      _Entity_db_link.Seq_difference_details
      _Entity_db_link.Seq_alignment_details
      _Entity_db_link.Entry_ID
      _Entity_db_link.Entity_ID

      1   no   PDB   1HDL   .   'Lekti Domain One'   .   .   .   .   .   100.00   55   100.00   100.00   1.92e-23   .   .   .   .   4910   1
   stop_

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

      HF6478   abbreviation   4910   1
      HF6478   common         4910   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    .   LYS   .   4910   1
      2    .   ASN   .   4910   1
      3    .   GLU   .   4910   1
      4    .   ASP   .   4910   1
      5    .   GLN   .   4910   1
      6    .   GLU   .   4910   1
      7    .   MET   .   4910   1
      8    .   CYS   .   4910   1
      9    .   HIS   .   4910   1
      10   .   GLU   .   4910   1
      11   .   PHE   .   4910   1
      12   .   GLN   .   4910   1
      13   .   ALA   .   4910   1
      14   .   PHE   .   4910   1
      15   .   MET   .   4910   1
      16   .   LYS   .   4910   1
      17   .   ASN   .   4910   1
      18   .   GLY   .   4910   1
      19   .   LYS   .   4910   1
      20   .   LEU   .   4910   1
      21   .   PHE   .   4910   1
      22   .   CYS   .   4910   1
      23   .   PRO   .   4910   1
      24   .   GLN   .   4910   1
      25   .   ASP   .   4910   1
      26   .   LYS   .   4910   1
      27   .   LYS   .   4910   1
      28   .   PHE   .   4910   1
      29   .   PHE   .   4910   1
      30   .   GLN   .   4910   1
      31   .   SER   .   4910   1
      32   .   LEU   .   4910   1
      33   .   ASP   .   4910   1
      34   .   GLY   .   4910   1
      35   .   ILE   .   4910   1
      36   .   MET   .   4910   1
      37   .   PHE   .   4910   1
      38   .   ILE   .   4910   1
      39   .   ASN   .   4910   1
      40   .   LYS   .   4910   1
      41   .   CYS   .   4910   1
      42   .   ALA   .   4910   1
      43   .   THR   .   4910   1
      44   .   CYS   .   4910   1
      45   .   LYS   .   4910   1
      46   .   MET   .   4910   1
      47   .   ILE   .   4910   1
      48   .   LEU   .   4910   1
      49   .   GLU   .   4910   1
      50   .   LYS   .   4910   1
      51   .   GLU   .   4910   1
      52   .   ALA   .   4910   1
      53   .   LYS   .   4910   1
      54   .   SER   .   4910   1
      55   .   GLN   .   4910   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

      .   LYS   1    1    4910   1
      .   ASN   2    2    4910   1
      .   GLU   3    3    4910   1
      .   ASP   4    4    4910   1
      .   GLN   5    5    4910   1
      .   GLU   6    6    4910   1
      .   MET   7    7    4910   1
      .   CYS   8    8    4910   1
      .   HIS   9    9    4910   1
      .   GLU   10   10   4910   1
      .   PHE   11   11   4910   1
      .   GLN   12   12   4910   1
      .   ALA   13   13   4910   1
      .   PHE   14   14   4910   1
      .   MET   15   15   4910   1
      .   LYS   16   16   4910   1
      .   ASN   17   17   4910   1
      .   GLY   18   18   4910   1
      .   LYS   19   19   4910   1
      .   LEU   20   20   4910   1
      .   PHE   21   21   4910   1
      .   CYS   22   22   4910   1
      .   PRO   23   23   4910   1
      .   GLN   24   24   4910   1
      .   ASP   25   25   4910   1
      .   LYS   26   26   4910   1
      .   LYS   27   27   4910   1
      .   PHE   28   28   4910   1
      .   PHE   29   29   4910   1
      .   GLN   30   30   4910   1
      .   SER   31   31   4910   1
      .   LEU   32   32   4910   1
      .   ASP   33   33   4910   1
      .   GLY   34   34   4910   1
      .   ILE   35   35   4910   1
      .   MET   36   36   4910   1
      .   PHE   37   37   4910   1
      .   ILE   38   38   4910   1
      .   ASN   39   39   4910   1
      .   LYS   40   40   4910   1
      .   CYS   41   41   4910   1
      .   ALA   42   42   4910   1
      .   THR   43   43   4910   1
      .   CYS   44   44   4910   1
      .   LYS   45   45   4910   1
      .   MET   46   46   4910   1
      .   ILE   47   47   4910   1
      .   LEU   48   48   4910   1
      .   GLU   49   49   4910   1
      .   LYS   50   50   4910   1
      .   GLU   51   51   4910   1
      .   ALA   52   52   4910   1
      .   LYS   53   53   4910   1
      .   SER   54   54   4910   1
      .   GLN   55   55   4910   1
   stop_
save_


    ####################
    #  Natural source  #
    ####################
save_natural_source
   _Entity_natural_src_list.Sf_category    natural_source
   _Entity_natural_src_list.Sf_framecode   natural_source
   _Entity_natural_src_list.Entry_ID       4910
   _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   $HF6478_monomer   .   9606   .   .   'Homo sapiens'   human   .   .   Eukaryota   Metazoa   Homo   sapiens   .   .   .   'vaginal epithelium'   .   .   .   .   .   .   .   .   .   4910   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       4910
   _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   $HF6478_monomer   .   'recombinant technology'   'Escherichia coli'   'E. coli'   .   .   Escherichia   coli   origami   DE3   .   plasmid   .   .   pET32a   .   .   .   4910   1
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################
save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         4910
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _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   HF6478   [U-15N]   .   .   1   $HF6478_monomer   .   .   1.5   .   .   mM   .   .   .   .   4910   1
   stop_
save_

save_sample_2
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_2
   _Sample.Entry_ID                         4910
   _Sample.ID                               2
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _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   HF6478   .   .   .   1   $HF6478_monomer   .   .   1.2   .   .   mM   .   .   .   .   4910   2
   stop_
save_


#######################
#  Sample conditions  #
#######################
save_Ex-cond_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   Ex-cond_1
   _Sample_condition_list.Entry_ID       4910
   _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

      pH            4.5   0.2   n/a   4910   1
      temperature   298   1     K     4910   1
   stop_
save_


############################
#  Computer software used  #
############################
save_NDEE
   _Software.Sf_category    software
   _Software.Sf_framecode   NDEE
   _Software.Entry_ID       4910
   _Software.ID             1
   _Software.Type           .
   _Software.Name           NDEE
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      'Spinup Inc.'   'Dortmund, Germany.'   .   4910   1
   stop_
save_

save_nmrview
   _Software.Sf_category    software
   _Software.Sf_framecode   nmrview
   _Software.Entry_ID       4910
   _Software.ID             2
   _Software.Type           .
   _Software.Name           NMRView
   _Software.Version        4.1.0
   _Software.DOI            .
   _Software.Details        .

   loop_
      _Software_citation.Citation_ID
      _Software_citation.Citation_label
      _Software_citation.Entry_ID
      _Software_citation.Software_ID

      2   $ref-1   4910   2
   stop_
save_


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

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################
save_NMR_spectrometer
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer
   _NMR_spectrometer.Entry_ID         4910
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DRX
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600
save_

save_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   spectrometer_list
   _NMR_spectrometer_list.Entry_ID       4910
   _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   Bruker   DRX   .   600   .   .   .   4910   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       4910
   _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   2D-TOCSY                           .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      2   2D-NOESY                           .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      3   2D-COSY                            .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      4   1H-15N-HSQC                        .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      5   HNHA                               .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      6   3D-1H-15N-TOCSY-HSQC               .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      7   3D-1H-15N-NOESY-HSQC               .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      8   3D-1H-15N/1H-15N-HMQC-NOESY-HSQC   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   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       4910
   _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           .   .   .   .   .   4910   1
      N   15   DSS   'methyl protons'   .   .   .   .   ppm   0.0   .          indirect   0.101329118   .   .   .   .   .   4910   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_shift_set_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  shift_set_1
   _Assigned_chem_shift_list.Entry_ID                      4910
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $Ex-cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details
;
several unassigned signals were observed that may correspond to peptide 
fragments due to self degradation of the protein
;
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      1   2D-TOCSY                           .   .   .   4910   1
      2   2D-NOESY                           .   .   .   4910   1
      3   2D-COSY                            .   .   .   4910   1
      4   1H-15N-HSQC                        .   .   .   4910   1
      5   HNHA                               .   .   .   4910   1
      6   3D-1H-15N-TOCSY-HSQC               .   .   .   4910   1
      7   3D-1H-15N-NOESY-HSQC               .   .   .   4910   1
      8   3D-1H-15N/1H-15N-HMQC-NOESY-HSQC   .   .   .   4910   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.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1     .   1   1   1    1    LYS   HA     H   1    4.074     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      2     .   1   1   1    1    LYS   HB2    H   1    1.932     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      3     .   1   1   1    1    LYS   HB3    H   1    1.932     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      4     .   1   1   1    1    LYS   HG2    H   1    1.434     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      5     .   1   1   1    1    LYS   HG3    H   1    1.434     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      6     .   1   1   1    1    LYS   HD2    H   1    1.714     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      7     .   1   1   1    1    LYS   HD3    H   1    1.714     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      8     .   1   1   1    1    LYS   HE2    H   1    3.011     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      9     .   1   1   1    1    LYS   HE3    H   1    3.011     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      10    .   1   1   2    2    ASN   HA     H   1    4.698     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      11    .   1   1   2    2    ASN   HB2    H   1    2.901     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      12    .   1   1   2    2    ASN   HB3    H   1    2.841     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      13    .   1   1   2    2    ASN   HD21   H   1    7.677     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      14    .   1   1   2    2    ASN   HD22   H   1    6.977     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      15    .   1   1   2    2    ASN   ND2    N   15   112.685   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      16    .   1   1   3    3    GLU   H      H   1    8.949     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      17    .   1   1   3    3    GLU   HA     H   1    4.22      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      18    .   1   1   3    3    GLU   HB2    H   1    1.969     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      19    .   1   1   3    3    GLU   HB3    H   1    1.969     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      20    .   1   1   3    3    GLU   HG2    H   1    2.326     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      21    .   1   1   3    3    GLU   HG3    H   1    2.326     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      22    .   1   1   3    3    GLU   N      N   15   122.075   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      23    .   1   1   4    4    ASP   H      H   1    8.359     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      24    .   1   1   4    4    ASP   HA     H   1    4.458     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      25    .   1   1   4    4    ASP   HB2    H   1    2.686     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      26    .   1   1   4    4    ASP   HB3    H   1    2.686     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      27    .   1   1   4    4    ASP   N      N   15   120.436   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      28    .   1   1   5    5    GLN   H      H   1    8.161     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      29    .   1   1   5    5    GLN   HA     H   1    4.102     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      30    .   1   1   5    5    GLN   HB2    H   1    2.024     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      31    .   1   1   5    5    GLN   HB3    H   1    2.024     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      32    .   1   1   5    5    GLN   HG2    H   1    2.348     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      33    .   1   1   5    5    GLN   HG3    H   1    2.348     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      34    .   1   1   5    5    GLN   N      N   15   119.264   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      35    .   1   1   6    6    GLU   H      H   1    8.263     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      36    .   1   1   6    6    GLU   HA     H   1    4.116     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      37    .   1   1   6    6    GLU   HB2    H   1    2.065     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      38    .   1   1   6    6    GLU   HB3    H   1    2.065     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      39    .   1   1   6    6    GLU   HG2    H   1    2.328     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      40    .   1   1   6    6    GLU   HG3    H   1    2.328     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      41    .   1   1   6    6    GLU   N      N   15   120.829   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      42    .   1   1   7    7    MET   H      H   1    8.347     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      43    .   1   1   7    7    MET   HA     H   1    4.353     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      44    .   1   1   7    7    MET   HB2    H   1    2.211     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      45    .   1   1   7    7    MET   HB3    H   1    2.211     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      46    .   1   1   7    7    MET   HG2    H   1    2.686     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      47    .   1   1   7    7    MET   HG3    H   1    2.686     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      48    .   1   1   7    7    MET   N      N   15   120.436   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      49    .   1   1   11   11   PHE   H      H   1    7.601     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      50    .   1   1   11   11   PHE   HA     H   1    4.729     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      51    .   1   1   11   11   PHE   HB2    H   1    3.629     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      52    .   1   1   11   11   PHE   HB3    H   1    2.719     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      53    .   1   1   11   11   PHE   HD1    H   1    7.105     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      54    .   1   1   11   11   PHE   HD2    H   1    7.105     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      55    .   1   1   11   11   PHE   N      N   15   116.129   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      56    .   1   1   12   12   GLN   H      H   1    7.563     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      57    .   1   1   12   12   GLN   HA     H   1    3.873     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      58    .   1   1   12   12   GLN   HB2    H   1    2.105     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      59    .   1   1   12   12   GLN   HB3    H   1    2.105     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      60    .   1   1   12   12   GLN   HG2    H   1    2.469     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      61    .   1   1   12   12   GLN   HG3    H   1    2.469     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      62    .   1   1   12   12   GLN   HE21   H   1    7.388     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      63    .   1   1   12   12   GLN   HE22   H   1    6.821     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      64    .   1   1   12   12   GLN   N      N   15   120.496   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      65    .   1   1   12   12   GLN   NE2    N   15   111.151   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      66    .   1   1   13   13   ALA   H      H   1    8.022     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      67    .   1   1   13   13   ALA   HA     H   1    4.108     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      68    .   1   1   13   13   ALA   HB1    H   1    1.029     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      69    .   1   1   13   13   ALA   HB2    H   1    1.029     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      70    .   1   1   13   13   ALA   HB3    H   1    1.029     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      71    .   1   1   13   13   ALA   N      N   15   118.87    0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      72    .   1   1   14   14   PHE   H      H   1    7.713     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      73    .   1   1   14   14   PHE   HA     H   1    4.792     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      74    .   1   1   14   14   PHE   HB2    H   1    3.971     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      75    .   1   1   14   14   PHE   HB3    H   1    2.961     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      76    .   1   1   14   14   PHE   HD1    H   1    7.469     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      77    .   1   1   14   14   PHE   HD2    H   1    7.469     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      78    .   1   1   14   14   PHE   HE1    H   1    7.561     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      79    .   1   1   14   14   PHE   HE2    H   1    7.561     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      80    .   1   1   14   14   PHE   N      N   15   115.793   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      81    .   1   1   15   15   MET   H      H   1    7.45      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      82    .   1   1   15   15   MET   HA     H   1    5.177     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      83    .   1   1   15   15   MET   HB2    H   1    2.136     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      84    .   1   1   15   15   MET   HB3    H   1    1.998     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      85    .   1   1   15   15   MET   HG2    H   1    2.684     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      86    .   1   1   15   15   MET   HG3    H   1    2.38      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      87    .   1   1   15   15   MET   HE1    H   1    1.767     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      88    .   1   1   15   15   MET   HE2    H   1    1.767     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      89    .   1   1   15   15   MET   HE3    H   1    1.767     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      90    .   1   1   15   15   MET   N      N   15   120.918   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      91    .   1   1   16   16   LYS   H      H   1    9.506     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      92    .   1   1   16   16   LYS   HA     H   1    4.565     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      93    .   1   1   16   16   LYS   HB2    H   1    1.844     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      94    .   1   1   16   16   LYS   HB3    H   1    1.844     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      95    .   1   1   16   16   LYS   HG2    H   1    1.389     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      96    .   1   1   16   16   LYS   HG3    H   1    1.389     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      97    .   1   1   16   16   LYS   HD2    H   1    1.573     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      98    .   1   1   16   16   LYS   HD3    H   1    1.573     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      99    .   1   1   16   16   LYS   HE2    H   1    2.877     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      100   .   1   1   16   16   LYS   HE3    H   1    2.877     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      101   .   1   1   16   16   LYS   N      N   15   124.225   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      102   .   1   1   17   17   ASN   H      H   1    9.558     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      103   .   1   1   17   17   ASN   HA     H   1    4.407     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      104   .   1   1   17   17   ASN   HB2    H   1    3.114     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      105   .   1   1   17   17   ASN   HB3    H   1    2.842     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      106   .   1   1   17   17   ASN   HD21   H   1    7.627     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      107   .   1   1   17   17   ASN   HD22   H   1    6.97      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      108   .   1   1   17   17   ASN   N      N   15   124.885   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      109   .   1   1   17   17   ASN   ND2    N   15   112.685   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      110   .   1   1   18   18   GLY   H      H   1    8.786     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      111   .   1   1   18   18   GLY   HA2    H   1    4.146     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      112   .   1   1   18   18   GLY   HA3    H   1    3.528     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      113   .   1   1   18   18   GLY   N      N   15   103.917   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      114   .   1   1   19   19   LYS   H      H   1    7.713     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      115   .   1   1   19   19   LYS   HA     H   1    4.663     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      116   .   1   1   19   19   LYS   HB2    H   1    1.758     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      117   .   1   1   19   19   LYS   HB3    H   1    1.37      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      118   .   1   1   19   19   LYS   HG2    H   1    1.196     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      119   .   1   1   19   19   LYS   HG3    H   1    1.196     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      120   .   1   1   19   19   LYS   HD2    H   1    1.615     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      121   .   1   1   19   19   LYS   HD3    H   1    1.615     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      122   .   1   1   19   19   LYS   HE2    H   1    2.95      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      123   .   1   1   19   19   LYS   HE3    H   1    2.95      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      124   .   1   1   19   19   LYS   N      N   15   119.685   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      125   .   1   1   21   21   PHE   H      H   1    8.179     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      126   .   1   1   21   21   PHE   HA     H   1    4.64      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      127   .   1   1   21   21   PHE   HB2    H   1    3.082     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      128   .   1   1   21   21   PHE   HB3    H   1    3.082     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      129   .   1   1   21   21   PHE   HD1    H   1    7.372     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      130   .   1   1   21   21   PHE   HD2    H   1    7.372     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      131   .   1   1   21   21   PHE   HE1    H   1    7.454     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      132   .   1   1   21   21   PHE   HE2    H   1    7.454     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      133   .   1   1   21   21   PHE   N      N   15   128.064   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      134   .   1   1   22   22   CYS   H      H   1    8.333     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      135   .   1   1   22   22   CYS   HA     H   1    4.299     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      136   .   1   1   22   22   CYS   HB2    H   1    2.641     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      137   .   1   1   22   22   CYS   HB3    H   1    2.641     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      138   .   1   1   22   22   CYS   N      N   15   122.885   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      139   .   1   1   24   24   GLN   H      H   1    8.514     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      140   .   1   1   24   24   GLN   HA     H   1    4.578     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      141   .   1   1   24   24   GLN   HB2    H   1    1.929     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      142   .   1   1   24   24   GLN   HB3    H   1    1.929     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      143   .   1   1   24   24   GLN   HG2    H   1    2.346     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      144   .   1   1   24   24   GLN   HG3    H   1    2.346     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      145   .   1   1   24   24   GLN   HE21   H   1    7.456     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      146   .   1   1   24   24   GLN   HE22   H   1    6.83      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      147   .   1   1   24   24   GLN   N      N   15   117.267   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      148   .   1   1   24   24   GLN   NE2    N   15   112.695   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      149   .   1   1   25   25   ASP   H      H   1    7.984     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      150   .   1   1   25   25   ASP   HA     H   1    4.526     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      151   .   1   1   25   25   ASP   HB3    H   1    2.682     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      152   .   1   1   25   25   ASP   HB2    H   1    2.682     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      153   .   1   1   25   25   ASP   N      N   15   119.946   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      154   .   1   1   26   26   LYS   H      H   1    8.632     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      155   .   1   1   26   26   LYS   HA     H   1    4.159     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      156   .   1   1   26   26   LYS   HB2    H   1    1.89      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      157   .   1   1   26   26   LYS   HB3    H   1    1.89      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      158   .   1   1   26   26   LYS   HG2    H   1    1.526     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      159   .   1   1   26   26   LYS   HG3    H   1    1.526     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      160   .   1   1   26   26   LYS   HD2    H   1    1.695     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      161   .   1   1   26   26   LYS   HD3    H   1    1.695     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      162   .   1   1   26   26   LYS   N      N   15   124.086   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      163   .   1   1   27   27   LYS   H      H   1    8.71      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      164   .   1   1   27   27   LYS   HA     H   1    4.096     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      165   .   1   1   27   27   LYS   HB2    H   1    1.679     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      166   .   1   1   27   27   LYS   HB3    H   1    1.539     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      167   .   1   1   27   27   LYS   HG2    H   1    0.992     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      168   .   1   1   27   27   LYS   HG3    H   1    0.757     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      169   .   1   1   27   27   LYS   HD2    H   1    1.425     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      170   .   1   1   27   27   LYS   HD3    H   1    1.425     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      171   .   1   1   27   27   LYS   N      N   15   119.101   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      172   .   1   1   28   28   PHE   H      H   1    7.721     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      173   .   1   1   28   28   PHE   HA     H   1    4.227     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      174   .   1   1   28   28   PHE   HB2    H   1    2.997     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      175   .   1   1   28   28   PHE   HB3    H   1    2.607     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      176   .   1   1   28   28   PHE   HD1    H   1    7.33      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      177   .   1   1   28   28   PHE   HD2    H   1    7.33      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      178   .   1   1   28   28   PHE   HE1    H   1    7.257     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      179   .   1   1   28   28   PHE   HE2    H   1    7.257     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      180   .   1   1   28   28   PHE   N      N   15   118.37    0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      181   .   1   1   29   29   PHE   H      H   1    7.523     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      182   .   1   1   29   29   PHE   HA     H   1    4.566     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      183   .   1   1   29   29   PHE   HB2    H   1    3.416     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      184   .   1   1   29   29   PHE   HB3    H   1    2.956     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      185   .   1   1   29   29   PHE   HD1    H   1    7.328     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      186   .   1   1   29   29   PHE   HD2    H   1    7.328     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      187   .   1   1   29   29   PHE   N      N   15   112.705   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      188   .   1   1   30   30   GLN   H      H   1    7.567     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      189   .   1   1   30   30   GLN   HA     H   1    4.402     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      190   .   1   1   30   30   GLN   HB2    H   1    2.069     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      191   .   1   1   30   30   GLN   HB3    H   1    2.069     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      192   .   1   1   30   30   GLN   HG2    H   1    2.475     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      193   .   1   1   30   30   GLN   HG3    H   1    2.354     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      194   .   1   1   30   30   GLN   HE21   H   1    7.439     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      195   .   1   1   30   30   GLN   HE22   H   1    6.876     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      196   .   1   1   30   30   GLN   N      N   15   115.984   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      197   .   1   1   30   30   GLN   NE2    N   15   111.769   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      198   .   1   1   31   31   SER   H      H   1    7.719     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      199   .   1   1   31   31   SER   HA     H   1    4.769     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      200   .   1   1   31   31   SER   HB2    H   1    4.193     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      201   .   1   1   31   31   SER   HB3    H   1    3.929     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      202   .   1   1   31   31   SER   N      N   15   112.316   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      203   .   1   1   33   33   ASP   H      H   1    8.494     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      204   .   1   1   33   33   ASP   HA     H   1    4.44      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      205   .   1   1   33   33   ASP   HB2    H   1    2.616     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      206   .   1   1   33   33   ASP   HB3    H   1    2.616     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      207   .   1   1   33   33   ASP   N      N   15   117.189   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      208   .   1   1   34   34   GLY   H      H   1    8.096     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      209   .   1   1   34   34   GLY   HA2    H   1    4.419     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      210   .   1   1   34   34   GLY   HA3    H   1    3.967     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      211   .   1   1   34   34   GLY   N      N   15   111.248   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      212   .   1   1   35   35   ILE   H      H   1    8.052     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      213   .   1   1   35   35   ILE   HA     H   1    3.615     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      214   .   1   1   35   35   ILE   HB     H   1    1.952     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      215   .   1   1   35   35   ILE   HG12   H   1    1.154     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      216   .   1   1   35   35   ILE   HG13   H   1    1.154     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      217   .   1   1   35   35   ILE   HG21   H   1    0.949     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      218   .   1   1   35   35   ILE   HG22   H   1    0.949     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      219   .   1   1   35   35   ILE   HG23   H   1    0.949     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      220   .   1   1   35   35   ILE   HD11   H   1    0.915     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      221   .   1   1   35   35   ILE   HD12   H   1    0.915     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      222   .   1   1   35   35   ILE   HD13   H   1    0.915     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      223   .   1   1   35   35   ILE   N      N   15   123.229   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      224   .   1   1   36   36   MET   H      H   1    8.358     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      225   .   1   1   36   36   MET   HA     H   1    4.253     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      226   .   1   1   36   36   MET   HB2    H   1    2.299     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      227   .   1   1   36   36   MET   HB3    H   1    2.19      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      228   .   1   1   36   36   MET   HG2    H   1    2.819     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      229   .   1   1   36   36   MET   HG3    H   1    2.667     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      230   .   1   1   36   36   MET   N      N   15   118.955   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      231   .   1   1   37   37   PHE   H      H   1    8.014     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      232   .   1   1   37   37   PHE   HA     H   1    4.402     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      233   .   1   1   37   37   PHE   HB2    H   1    3.453     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      234   .   1   1   37   37   PHE   HB3    H   1    3.342     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      235   .   1   1   37   37   PHE   N      N   15   122.212   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      236   .   1   1   38   38   ILE   H      H   1    8.305     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      237   .   1   1   38   38   ILE   HA     H   1    3.491     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      238   .   1   1   38   38   ILE   HB     H   1    1.94      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      239   .   1   1   38   38   ILE   HG12   H   1    1.408     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      240   .   1   1   38   38   ILE   HG13   H   1    1.185     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      241   .   1   1   38   38   ILE   HG21   H   1    0.829     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      242   .   1   1   38   38   ILE   HG22   H   1    0.829     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      243   .   1   1   38   38   ILE   HG23   H   1    0.829     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      244   .   1   1   38   38   ILE   HD11   H   1    0.421     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      245   .   1   1   38   38   ILE   HD12   H   1    0.421     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      246   .   1   1   38   38   ILE   HD13   H   1    0.421     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      247   .   1   1   38   38   ILE   N      N   15   119.005   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      248   .   1   1   39   39   ASN   H      H   1    8.449     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      249   .   1   1   39   39   ASN   HA     H   1    4.45      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      250   .   1   1   39   39   ASN   HB2    H   1    2.88      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      251   .   1   1   39   39   ASN   HB3    H   1    2.88      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      252   .   1   1   39   39   ASN   N      N   15   121.208   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      253   .   1   1   40   40   LYS   H      H   1    8.401     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      254   .   1   1   40   40   LYS   HA     H   1    3.944     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      255   .   1   1   40   40   LYS   HB2    H   1    2.022     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      256   .   1   1   40   40   LYS   HB3    H   1    1.933     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      257   .   1   1   40   40   LYS   HG2    H   1    1.595     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      258   .   1   1   40   40   LYS   HG3    H   1    1.595     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      259   .   1   1   40   40   LYS   HD2    H   1    1.823     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      260   .   1   1   40   40   LYS   HD3    H   1    1.823     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      261   .   1   1   40   40   LYS   HE2    H   1    3.039     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      262   .   1   1   40   40   LYS   HE3    H   1    3.039     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      263   .   1   1   40   40   LYS   N      N   15   123.147   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      264   .   1   1   41   41   CYS   H      H   1    8.01      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      265   .   1   1   41   41   CYS   HA     H   1    3.516     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      266   .   1   1   41   41   CYS   HB2    H   1    2.865     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      267   .   1   1   41   41   CYS   HB3    H   1    2.19      0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      268   .   1   1   41   41   CYS   N      N   15   120.58    0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      269   .   1   1   42   42   ALA   H      H   1    7.675     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      270   .   1   1   42   42   ALA   HA     H   1    3.841     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      271   .   1   1   42   42   ALA   HB1    H   1    1.471     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      272   .   1   1   42   42   ALA   HB2    H   1    1.471     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      273   .   1   1   42   42   ALA   HB3    H   1    1.471     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      274   .   1   1   42   42   ALA   N      N   15   120.227   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      275   .   1   1   43   43   THR   H      H   1    7.834     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      276   .   1   1   43   43   THR   HA     H   1    3.955     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      277   .   1   1   43   43   THR   HB     H   1    4.263     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      278   .   1   1   43   43   THR   HG21   H   1    1.225     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      279   .   1   1   43   43   THR   HG22   H   1    1.225     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      280   .   1   1   43   43   THR   HG23   H   1    1.225     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      281   .   1   1   43   43   THR   N      N   15   115.791   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      282   .   1   1   44   44   CYS   H      H   1    8.165     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      283   .   1   1   44   44   CYS   HA     H   1    4.45      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      284   .   1   1   44   44   CYS   HB2    H   1    2.731     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      285   .   1   1   44   44   CYS   HB3    H   1    2.731     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      286   .   1   1   44   44   CYS   N      N   15   119.236   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      287   .   1   1   45   45   LYS   H      H   1    8.244     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      288   .   1   1   45   45   LYS   HA     H   1    3.767     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      289   .   1   1   45   45   LYS   HB2    H   1    1.942     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      290   .   1   1   45   45   LYS   HB3    H   1    1.942     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      291   .   1   1   45   45   LYS   HG2    H   1    1.208     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      292   .   1   1   45   45   LYS   HG3    H   1    1.208     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      293   .   1   1   45   45   LYS   HD2    H   1    1.703     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      294   .   1   1   45   45   LYS   HD3    H   1    1.703     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      295   .   1   1   45   45   LYS   N      N   15   123.721   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      296   .   1   1   46   46   MET   H      H   1    7.471     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      297   .   1   1   46   46   MET   HA     H   1    4.206     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      298   .   1   1   46   46   MET   HB2    H   1    2.19      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      299   .   1   1   46   46   MET   HB3    H   1    2.19      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      300   .   1   1   46   46   MET   HG2    H   1    2.697     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      301   .   1   1   46   46   MET   HG3    H   1    2.609     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      302   .   1   1   46   46   MET   N      N   15   114.914   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      303   .   1   1   47   47   ILE   H      H   1    7.413     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      304   .   1   1   47   47   ILE   HA     H   1    3.796     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      305   .   1   1   47   47   ILE   HB     H   1    1.977     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      306   .   1   1   47   47   ILE   HG12   H   1    1.7       0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      307   .   1   1   47   47   ILE   HG13   H   1    1.201     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      308   .   1   1   47   47   ILE   HG21   H   1    0.863     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      309   .   1   1   47   47   ILE   HG22   H   1    0.863     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      310   .   1   1   47   47   ILE   HG23   H   1    0.863     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      311   .   1   1   47   47   ILE   HD11   H   1    0.881     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      312   .   1   1   47   47   ILE   HD12   H   1    0.881     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      313   .   1   1   47   47   ILE   HD13   H   1    0.881     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      314   .   1   1   47   47   ILE   N      N   15   118.77    0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      315   .   1   1   49   49   GLU   H      H   1    8.013     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      316   .   1   1   49   49   GLU   HA     H   1    4.117     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      317   .   1   1   49   49   GLU   HB2    H   1    2.098     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      318   .   1   1   49   49   GLU   HB3    H   1    2.098     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      319   .   1   1   49   49   GLU   HG2    H   1    2.671     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      320   .   1   1   49   49   GLU   HG3    H   1    2.468     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      321   .   1   1   49   49   GLU   N      N   15   116.888   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      322   .   1   1   50   50   LYS   H      H   1    7.569     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      323   .   1   1   50   50   LYS   HA     H   1    4.214     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      324   .   1   1   50   50   LYS   HB2    H   1    1.945     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      325   .   1   1   50   50   LYS   HB3    H   1    1.945     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      326   .   1   1   50   50   LYS   HG2    H   1    1.508     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      327   .   1   1   50   50   LYS   HG3    H   1    1.508     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      328   .   1   1   50   50   LYS   HD2    H   1    1.722     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      329   .   1   1   50   50   LYS   HD3    H   1    1.722     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      330   .   1   1   50   50   LYS   HE2    H   1    3.004     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      331   .   1   1   50   50   LYS   HE3    H   1    3.004     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      332   .   1   1   50   50   LYS   N      N   15   119.836   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      333   .   1   1   51   51   GLU   H      H   1    7.987     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      334   .   1   1   51   51   GLU   HB2    H   1    2.015     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      335   .   1   1   51   51   GLU   HB3    H   1    2.015     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      336   .   1   1   51   51   GLU   HG2    H   1    2.423     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      337   .   1   1   51   51   GLU   HG3    H   1    2.343     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      338   .   1   1   51   51   GLU   N      N   15   119.829   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      339   .   1   1   52   52   ALA   H      H   1    7.923     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      340   .   1   1   52   52   ALA   HA     H   1    4.238     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      341   .   1   1   52   52   ALA   HB1    H   1    1.442     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      342   .   1   1   52   52   ALA   HB2    H   1    1.442     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      343   .   1   1   52   52   ALA   HB3    H   1    1.442     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      344   .   1   1   52   52   ALA   N      N   15   123.279   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      345   .   1   1   53   53   LYS   H      H   1    8.001     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      346   .   1   1   53   53   LYS   HA     H   1    4.33      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      347   .   1   1   53   53   LYS   HB2    H   1    1.841     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      348   .   1   1   53   53   LYS   HB3    H   1    1.841     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      349   .   1   1   53   53   LYS   HG2    H   1    1.457     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      350   .   1   1   53   53   LYS   HG3    H   1    1.457     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      351   .   1   1   53   53   LYS   HD2    H   1    1.704     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      352   .   1   1   53   53   LYS   HD3    H   1    1.704     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      353   .   1   1   53   53   LYS   HE2    H   1    3.011     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      354   .   1   1   53   53   LYS   HE3    H   1    3.011     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      355   .   1   1   53   53   LYS   N      N   15   119.569   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      356   .   1   1   54   54   SER   H      H   1    8.255     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      357   .   1   1   54   54   SER   HA     H   1    4.463     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      358   .   1   1   54   54   SER   HB2    H   1    3.907     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      359   .   1   1   54   54   SER   HB3    H   1    3.907     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      360   .   1   1   54   54   SER   N      N   15   117.314   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
      361   .   1   1   55   55   GLN   H      H   1    7.96      0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      362   .   1   1   55   55   GLN   HA     H   1    4.196     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      363   .   1   1   55   55   GLN   HB2    H   1    2.135     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      364   .   1   1   55   55   GLN   HB3    H   1    1.962     0.02   .   2   .   .   .   .   .   .   .   .   .   4910   1
      365   .   1   1   55   55   GLN   HG2    H   1    2.311     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      366   .   1   1   55   55   GLN   HG3    H   1    2.311     0.02   .   1   .   .   .   .   .   .   .   .   .   4910   1
      367   .   1   1   55   55   GLN   N      N   15   126.692   0.2    .   1   .   .   .   .   .   .   .   .   .   4910   1
   stop_
save_

save_shift_set_2
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  shift_set_2
   _Assigned_chem_shift_list.Entry_ID                      4910
   _Assigned_chem_shift_list.ID                            2
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $Ex-cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details
;
several unassigned signals were observed that may correspond to peptide 
fragments due to self degradation of the protein
;
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      1   2D-TOCSY                           .   .   .   4910   2
      2   2D-NOESY                           .   .   .   4910   2
      3   2D-COSY                            .   .   .   4910   2
      4   1H-15N-HSQC                        .   .   .   4910   2
      5   HNHA                               .   .   .   4910   2
      6   3D-1H-15N-TOCSY-HSQC               .   .   .   4910   2
      7   3D-1H-15N-NOESY-HSQC               .   .   .   4910   2
      8   3D-1H-15N/1H-15N-HMQC-NOESY-HSQC   .   .   .   4910   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.Ambiguity_set_ID
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

      1     .   1   1   1    1    LYS   HA     H   1   4.074   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      2     .   1   1   1    1    LYS   HB2    H   1   1.932   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      3     .   1   1   1    1    LYS   HB3    H   1   1.932   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      4     .   1   1   1    1    LYS   HG2    H   1   1.434   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      5     .   1   1   1    1    LYS   HG3    H   1   1.434   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      6     .   1   1   1    1    LYS   HD2    H   1   1.714   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      7     .   1   1   1    1    LYS   HD3    H   1   1.714   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      8     .   1   1   1    1    LYS   HE2    H   1   3.011   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      9     .   1   1   1    1    LYS   HE3    H   1   3.011   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      10    .   1   1   2    2    ASN   HA     H   1   4.707   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      11    .   1   1   2    2    ASN   HB2    H   1   2.831   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      12    .   1   1   2    2    ASN   HB3    H   1   2.681   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      13    .   1   1   2    2    ASN   HD21   H   1   7.681   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      14    .   1   1   2    2    ASN   HD22   H   1   6.982   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      15    .   1   1   3    3    GLU   H      H   1   8.934   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      16    .   1   1   3    3    GLU   HA     H   1   4.237   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      17    .   1   1   3    3    GLU   HB2    H   1   2.082   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      18    .   1   1   3    3    GLU   HB3    H   1   1.972   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      19    .   1   1   3    3    GLU   HG2    H   1   2.349   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      20    .   1   1   3    3    GLU   HG3    H   1   2.349   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      21    .   1   1   4    4    ASP   H      H   1   8.376   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      22    .   1   1   4    4    ASP   HA     H   1   4.468   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      23    .   1   1   4    4    ASP   HB2    H   1   2.709   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      24    .   1   1   4    4    ASP   HB3    H   1   2.709   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      25    .   1   1   5    5    GLN   H      H   1   8.189   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      26    .   1   1   5    5    GLN   HA     H   1   4.115   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      27    .   1   1   5    5    GLN   HB2    H   1   2.118   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      28    .   1   1   5    5    GLN   HB3    H   1   2.027   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      29    .   1   1   5    5    GLN   HG2    H   1   2.364   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      30    .   1   1   5    5    GLN   HG3    H   1   2.364   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      31    .   1   1   6    6    GLU   H      H   1   8.268   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      32    .   1   1   6    6    GLU   HA     H   1   4.139   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      33    .   1   1   6    6    GLU   HB2    H   1   2.062   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      34    .   1   1   6    6    GLU   HB3    H   1   2.062   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      35    .   1   1   6    6    GLU   HG2    H   1   2.354   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      36    .   1   1   6    6    GLU   HG3    H   1   2.354   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      37    .   1   1   7    7    MET   H      H   1   8.357   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      38    .   1   1   7    7    MET   HA     H   1   4.355   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      39    .   1   1   7    7    MET   HB2    H   1   2.208   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      40    .   1   1   7    7    MET   HB3    H   1   2.208   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      41    .   1   1   7    7    MET   HG2    H   1   2.643   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      42    .   1   1   7    7    MET   HG3    H   1   2.643   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      43    .   1   1   11   11   PHE   H      H   1   7.604   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      44    .   1   1   11   11   PHE   HA     H   1   4.745   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      45    .   1   1   11   11   PHE   HB2    H   1   3.646   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      46    .   1   1   11   11   PHE   HB3    H   1   2.727   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      47    .   1   1   11   11   PHE   HD1    H   1   7.121   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      48    .   1   1   11   11   PHE   HD2    H   1   7.121   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      49    .   1   1   11   11   PHE   HE1    H   1   6.602   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      50    .   1   1   11   11   PHE   HE2    H   1   6.602   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      51    .   1   1   11   11   PHE   HZ     H   1   6.784   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      52    .   1   1   12   12   GLN   H      H   1   7.568   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      53    .   1   1   12   12   GLN   HA     H   1   3.887   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      54    .   1   1   12   12   GLN   HB2    H   1   2.120   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      55    .   1   1   12   12   GLN   HB3    H   1   2.078   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      56    .   1   1   12   12   GLN   HG2    H   1   2.502   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      57    .   1   1   12   12   GLN   HG3    H   1   2.502   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      58    .   1   1   12   12   GLN   HE21   H   1   7.397   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      59    .   1   1   12   12   GLN   HE22   H   1   6.832   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      60    .   1   1   13   13   ALA   H      H   1   8.044   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      61    .   1   1   13   13   ALA   HA     H   1   4.110   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      62    .   1   1   13   13   ALA   HB1    H   1   1.036   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      63    .   1   1   13   13   ALA   HB2    H   1   1.036   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      64    .   1   1   13   13   ALA   HB3    H   1   1.036   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      65    .   1   1   14   14   PHE   H      H   1   7.725   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      66    .   1   1   14   14   PHE   HA     H   1   4.795   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      67    .   1   1   14   14   PHE   HB2    H   1   3.980   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      68    .   1   1   14   14   PHE   HB3    H   1   2.969   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      69    .   1   1   14   14   PHE   HD1    H   1   7.469   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      70    .   1   1   14   14   PHE   HD2    H   1   7.469   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      71    .   1   1   14   14   PHE   HE1    H   1   7.561   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      72    .   1   1   14   14   PHE   HE2    H   1   7.561   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      73    .   1   1   15   15   MET   H      H   1   7.453   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      74    .   1   1   15   15   MET   HA     H   1   5.188   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      75    .   1   1   15   15   MET   HB2    H   1   2.141   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      76    .   1   1   15   15   MET   HB3    H   1   1.992   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      77    .   1   1   15   15   MET   HG2    H   1   2.689   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      78    .   1   1   15   15   MET   HG3    H   1   2.382   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      79    .   1   1   16   16   LYS   H      H   1   9.507   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      80    .   1   1   16   16   LYS   HA     H   1   4.587   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      81    .   1   1   16   16   LYS   HB2    H   1   1.856   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      82    .   1   1   16   16   LYS   HB3    H   1   1.856   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      83    .   1   1   16   16   LYS   HG2    H   1   1.433   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      84    .   1   1   16   16   LYS   HG3    H   1   1.390   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      85    .   1   1   16   16   LYS   HD2    H   1   1.573   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      86    .   1   1   16   16   LYS   HD3    H   1   1.573   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      87    .   1   1   16   16   LYS   HE2    H   1   2.877   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      88    .   1   1   16   16   LYS   HE3    H   1   2.877   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      89    .   1   1   17   17   ASN   H      H   1   9.556   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      90    .   1   1   17   17   ASN   HA     H   1   4.417   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      91    .   1   1   17   17   ASN   HB2    H   1   3.112   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      92    .   1   1   17   17   ASN   HB3    H   1   2.858   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      93    .   1   1   17   17   ASN   HD21   H   1   7.635   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      94    .   1   1   17   17   ASN   HD22   H   1   6.977   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      95    .   1   1   18   18   GLY   H      H   1   8.785   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      96    .   1   1   18   18   GLY   HA2    H   1   4.148   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      97    .   1   1   18   18   GLY   HA3    H   1   3.532   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      98    .   1   1   19   19   LYS   H      H   1   7.721   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      99    .   1   1   19   19   LYS   HA     H   1   4.667   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      100   .   1   1   19   19   LYS   HB2    H   1   1.761   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      101   .   1   1   19   19   LYS   HB3    H   1   1.761   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      102   .   1   1   19   19   LYS   HG2    H   1   1.387   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      103   .   1   1   19   19   LYS   HG3    H   1   1.199   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      104   .   1   1   19   19   LYS   HD2    H   1   1.604   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      105   .   1   1   19   19   LYS   HD3    H   1   1.604   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      106   .   1   1   19   19   LYS   HE2    H   1   2.966   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      107   .   1   1   19   19   LYS   HE3    H   1   2.966   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      108   .   1   1   20   20   LEU   H      H   1   8.627   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      109   .   1   1   20   20   LEU   HA     H   1   4.529   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      110   .   1   1   20   20   LEU   HB2    H   1   1.723   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      111   .   1   1   20   20   LEU   HB3    H   1   1.287   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      112   .   1   1   20   20   LEU   HG     H   1   1.424   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      113   .   1   1   20   20   LEU   HD11   H   1   0.919   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      114   .   1   1   20   20   LEU   HD12   H   1   0.919   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      115   .   1   1   20   20   LEU   HD13   H   1   0.919   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      116   .   1   1   20   20   LEU   HD21   H   1   0.715   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      117   .   1   1   20   20   LEU   HD22   H   1   0.715   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      118   .   1   1   20   20   LEU   HD23   H   1   0.715   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      119   .   1   1   21   21   PHE   H      H   1   8.188   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      120   .   1   1   21   21   PHE   HA     H   1   4.661   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      121   .   1   1   21   21   PHE   HB2    H   1   3.085   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      122   .   1   1   21   21   PHE   HB3    H   1   3.085   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      123   .   1   1   21   21   PHE   HD1    H   1   7.372   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      124   .   1   1   21   21   PHE   HD2    H   1   7.372   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      125   .   1   1   21   21   PHE   HE1    H   1   7.454   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      126   .   1   1   21   21   PHE   HE2    H   1   7.454   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      127   .   1   1   21   21   PHE   HZ     H   1   7.319   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      128   .   1   1   22   22   CYS   H      H   1   8.336   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      129   .   1   1   22   22   CYS   HA     H   1   4.305   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      130   .   1   1   22   22   CYS   HB2    H   1   2.651   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      131   .   1   1   22   22   CYS   HB3    H   1   2.651   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      132   .   1   1   23   23   PRO   HA     H   1   4.310   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      133   .   1   1   23   23   PRO   HB2    H   1   2.329   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      134   .   1   1   23   23   PRO   HB3    H   1   1.938   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      135   .   1   1   23   23   PRO   HG2    H   1   1.841   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      136   .   1   1   23   23   PRO   HG3    H   1   1.594   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      137   .   1   1   23   23   PRO   HD2    H   1   3.109   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      138   .   1   1   23   23   PRO   HD3    H   1   2.981   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      139   .   1   1   24   24   GLN   H      H   1   8.524   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      140   .   1   1   24   24   GLN   HA     H   1   4.589   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      141   .   1   1   24   24   GLN   HB2    H   1   1.942   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      142   .   1   1   24   24   GLN   HB3    H   1   1.942   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      143   .   1   1   24   24   GLN   HG2    H   1   2.388   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      144   .   1   1   24   24   GLN   HG3    H   1   2.326   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      145   .   1   1   24   24   GLN   HE21   H   1   7.464   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      146   .   1   1   24   24   GLN   HE22   H   1   6.841   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      147   .   1   1   25   25   ASP   H      H   1   7.986   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      148   .   1   1   25   25   ASP   HA     H   1   4.518   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      149   .   1   1   25   25   ASP   HB2    H   1   2.701   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      150   .   1   1   25   25   ASP   HB3    H   1   2.701   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      151   .   1   1   26   26   LYS   H      H   1   8.624   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      152   .   1   1   26   26   LYS   HA     H   1   4.150   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      153   .   1   1   26   26   LYS   HB2    H   1   1.817   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      154   .   1   1   26   26   LYS   HB3    H   1   1.817   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      155   .   1   1   26   26   LYS   HG2    H   1   1.539   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      156   .   1   1   26   26   LYS   HG3    H   1   1.539   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      157   .   1   1   26   26   LYS   HD2    H   1   1.660   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      158   .   1   1   26   26   LYS   HD3    H   1   1.660   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      159   .   1   1   27   27   LYS   H      H   1   8.708   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      160   .   1   1   27   27   LYS   HA     H   1   4.101   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      161   .   1   1   27   27   LYS   HB2    H   1   1.682   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      162   .   1   1   27   27   LYS   HB3    H   1   1.547   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      163   .   1   1   27   27   LYS   HG2    H   1   1.008   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      164   .   1   1   27   27   LYS   HG3    H   1   0.783   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      165   .   1   1   27   27   LYS   HD2    H   1   1.411   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      166   .   1   1   27   27   LYS   HD3    H   1   1.411   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      167   .   1   1   27   27   LYS   HE2    H   1   2.686   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      168   .   1   1   27   27   LYS   HE3    H   1   2.686   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      169   .   1   1   28   28   PHE   H      H   1   7.728   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      170   .   1   1   28   28   PHE   HA     H   1   4.231   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      171   .   1   1   28   28   PHE   HB2    H   1   3.003   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      172   .   1   1   28   28   PHE   HB3    H   1   2.613   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      173   .   1   1   28   28   PHE   HD1    H   1   7.330   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      174   .   1   1   28   28   PHE   HD2    H   1   7.330   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      175   .   1   1   28   28   PHE   HE1    H   1   7.257   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      176   .   1   1   28   28   PHE   HE2    H   1   7.257   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      177   .   1   1   28   28   PHE   HZ     H   1   7.368   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      178   .   1   1   29   29   PHE   H      H   1   7.533   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      179   .   1   1   29   29   PHE   HA     H   1   4.574   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      180   .   1   1   29   29   PHE   HB2    H   1   3.422   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      181   .   1   1   29   29   PHE   HB3    H   1   2.963   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      182   .   1   1   29   29   PHE   HD1    H   1   7.328   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      183   .   1   1   29   29   PHE   HD2    H   1   7.328   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      184   .   1   1   30   30   GLN   H      H   1   7.570   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      185   .   1   1   30   30   GLN   HA     H   1   4.411   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      186   .   1   1   30   30   GLN   HB2    H   1   2.078   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      187   .   1   1   30   30   GLN   HB3    H   1   2.078   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      188   .   1   1   30   30   GLN   HG2    H   1   2.497   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      189   .   1   1   30   30   GLN   HG3    H   1   2.355   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      190   .   1   1   30   30   GLN   HE21   H   1   7.449   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      191   .   1   1   30   30   GLN   HE22   H   1   6.884   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      192   .   1   1   31   31   SER   H      H   1   7.724   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      193   .   1   1   31   31   SER   HA     H   1   4.792   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      194   .   1   1   31   31   SER   HB2    H   1   4.201   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      195   .   1   1   31   31   SER   HB3    H   1   3.938   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      196   .   1   1   32   32   LEU   H      H   1   8.831   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      197   .   1   1   32   32   LEU   HA     H   1   4.217   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      198   .   1   1   32   32   LEU   HB2    H   1   1.763   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      199   .   1   1   32   32   LEU   HB3    H   1   1.763   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      200   .   1   1   32   32   LEU   HG     H   1   1.705   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      201   .   1   1   32   32   LEU   HD11   H   1   0.997   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      202   .   1   1   32   32   LEU   HD12   H   1   0.997   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      203   .   1   1   32   32   LEU   HD13   H   1   0.997   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      204   .   1   1   32   32   LEU   HD21   H   1   0.950   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      205   .   1   1   32   32   LEU   HD22   H   1   0.950   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      206   .   1   1   32   32   LEU   HD23   H   1   0.950   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      207   .   1   1   33   33   ASP   H      H   1   8.496   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      208   .   1   1   33   33   ASP   HA     H   1   4.466   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      209   .   1   1   33   33   ASP   HB2    H   1   2.619   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      210   .   1   1   33   33   ASP   HB3    H   1   2.619   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      211   .   1   1   34   34   GLY   H      H   1   8.107   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      212   .   1   1   34   34   GLY   HA2    H   1   4.422   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      213   .   1   1   34   34   GLY   HA3    H   1   3.977   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      214   .   1   1   35   35   ILE   H      H   1   8.062   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      215   .   1   1   35   35   ILE   HA     H   1   3.631   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      216   .   1   1   35   35   ILE   HB     H   1   1.960   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      217   .   1   1   35   35   ILE   HG12   H   1   1.161   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      218   .   1   1   35   35   ILE   HG13   H   1   1.161   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      219   .   1   1   35   35   ILE   HG21   H   1   0.949   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      220   .   1   1   35   35   ILE   HG22   H   1   0.949   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      221   .   1   1   35   35   ILE   HG23   H   1   0.949   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      222   .   1   1   35   35   ILE   HD11   H   1   0.915   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      223   .   1   1   35   35   ILE   HD12   H   1   0.915   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      224   .   1   1   35   35   ILE   HD13   H   1   0.915   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      225   .   1   1   36   36   MET   H      H   1   8.355   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      226   .   1   1   36   36   MET   HA     H   1   4.271   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      227   .   1   1   36   36   MET   HB2    H   1   2.314   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      228   .   1   1   36   36   MET   HB3    H   1   2.207   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      229   .   1   1   36   36   MET   HG2    H   1   2.828   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      230   .   1   1   36   36   MET   HG3    H   1   2.678   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      231   .   1   1   37   37   PHE   H      H   1   8.023   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      232   .   1   1   37   37   PHE   HA     H   1   4.398   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      233   .   1   1   37   37   PHE   HB2    H   1   3.467   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      234   .   1   1   37   37   PHE   HB3    H   1   3.351   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      235   .   1   1   37   37   PHE   HD1    H   1   7.209   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      236   .   1   1   37   37   PHE   HD2    H   1   7.209   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      237   .   1   1   37   37   PHE   HE1    H   1   7.032   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      238   .   1   1   37   37   PHE   HE2    H   1   7.032   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      239   .   1   1   37   37   PHE   HZ     H   1   7.082   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      240   .   1   1   38   38   ILE   H      H   1   8.310   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      241   .   1   1   38   38   ILE   HA     H   1   3.529   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      242   .   1   1   38   38   ILE   HB     H   1   1.948   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      243   .   1   1   38   38   ILE   HG12   H   1   1.413   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      244   .   1   1   38   38   ILE   HG13   H   1   1.201   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      245   .   1   1   38   38   ILE   HG21   H   1   0.834   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      246   .   1   1   38   38   ILE   HG22   H   1   0.834   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      247   .   1   1   38   38   ILE   HG23   H   1   0.834   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      248   .   1   1   38   38   ILE   HD11   H   1   0.432   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      249   .   1   1   38   38   ILE   HD12   H   1   0.432   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      250   .   1   1   38   38   ILE   HD13   H   1   0.432   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      251   .   1   1   39   39   ASN   H      H   1   8.463   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      252   .   1   1   39   39   ASN   HA     H   1   4.473   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      253   .   1   1   39   39   ASN   HB2    H   1   2.902   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      254   .   1   1   39   39   ASN   HB3    H   1   2.801   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      255   .   1   1   39   39   ASN   HD21   H   1   7.486   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      256   .   1   1   39   39   ASN   HD22   H   1   6.898   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      257   .   1   1   40   40   LYS   H      H   1   8.401   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      258   .   1   1   40   40   LYS   HA     H   1   3.965   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      259   .   1   1   40   40   LYS   HB2    H   1   2.022   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      260   .   1   1   40   40   LYS   HB3    H   1   1.933   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      261   .   1   1   40   40   LYS   HG2    H   1   1.624   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      262   .   1   1   40   40   LYS   HG3    H   1   1.624   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      263   .   1   1   40   40   LYS   HD2    H   1   1.823   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      264   .   1   1   40   40   LYS   HD3    H   1   1.823   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      265   .   1   1   40   40   LYS   HE2    H   1   3.040   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      266   .   1   1   40   40   LYS   HE3    H   1   3.040   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      267   .   1   1   41   41   CYS   H      H   1   8.018   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      268   .   1   1   41   41   CYS   HA     H   1   3.527   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      269   .   1   1   41   41   CYS   HB2    H   1   2.877   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      270   .   1   1   41   41   CYS   HB3    H   1   2.188   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      271   .   1   1   42   42   ALA   H      H   1   7.688   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      272   .   1   1   42   42   ALA   HA     H   1   3.848   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      273   .   1   1   42   42   ALA   HB1    H   1   1.477   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      274   .   1   1   42   42   ALA   HB2    H   1   1.477   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      275   .   1   1   42   42   ALA   HB3    H   1   1.477   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      276   .   1   1   43   43   THR   H      H   1   7.835   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      277   .   1   1   43   43   THR   HA     H   1   3.973   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      278   .   1   1   43   43   THR   HB     H   1   4.267   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      279   .   1   1   43   43   THR   HG21   H   1   1.223   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      280   .   1   1   43   43   THR   HG22   H   1   1.223   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      281   .   1   1   43   43   THR   HG23   H   1   1.223   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      282   .   1   1   44   44   CYS   H      H   1   8.151   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      283   .   1   1   44   44   CYS   HA     H   1   4.459   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      284   .   1   1   44   44   CYS   HB2    H   1   2.782   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      285   .   1   1   44   44   CYS   HB3    H   1   2.691   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      286   .   1   1   45   45   LYS   H      H   1   8.243   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      287   .   1   1   45   45   LYS   HA     H   1   3.776   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      288   .   1   1   45   45   LYS   HB2    H   1   1.958   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      289   .   1   1   45   45   LYS   HB3    H   1   1.958   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      290   .   1   1   45   45   LYS   HG2    H   1   1.203   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      291   .   1   1   45   45   LYS   HG3    H   1   1.203   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      292   .   1   1   45   45   LYS   HD2    H   1   1.714   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      293   .   1   1   45   45   LYS   HD3    H   1   1.714   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      294   .   1   1   45   45   LYS   HE2    H   1   2.774   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      295   .   1   1   45   45   LYS   HE3    H   1   2.774   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      296   .   1   1   46   46   MET   H      H   1   7.507   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      297   .   1   1   46   46   MET   HA     H   1   4.220   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      298   .   1   1   46   46   MET   HB2    H   1   2.202   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      299   .   1   1   46   46   MET   HB3    H   1   2.202   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      300   .   1   1   46   46   MET   HG2    H   1   2.706   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      301   .   1   1   46   46   MET   HG3    H   1   2.605   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      302   .   1   1   47   47   ILE   H      H   1   7.438   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      303   .   1   1   47   47   ILE   HA     H   1   3.779   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      304   .   1   1   47   47   ILE   HB     H   1   1.994   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      305   .   1   1   47   47   ILE   HG12   H   1   1.710   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      306   .   1   1   47   47   ILE   HG13   H   1   1.205   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      307   .   1   1   47   47   ILE   HG21   H   1   0.883   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      308   .   1   1   47   47   ILE   HG22   H   1   0.883   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      309   .   1   1   47   47   ILE   HG23   H   1   0.883   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      310   .   1   1   47   47   ILE   HD11   H   1   0.862   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      311   .   1   1   47   47   ILE   HD12   H   1   0.862   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      312   .   1   1   47   47   ILE   HD13   H   1   0.862   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      313   .   1   1   48   48   LEU   H      H   1   8.621   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      314   .   1   1   48   48   LEU   HA     H   1   4.149   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      315   .   1   1   48   48   LEU   HB2    H   1   1.817   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      316   .   1   1   48   48   LEU   HB3    H   1   1.817   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      317   .   1   1   48   48   LEU   HG     H   1   1.655   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      318   .   1   1   48   48   LEU   HD11   H   1   0.960   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      319   .   1   1   48   48   LEU   HD12   H   1   0.960   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      320   .   1   1   48   48   LEU   HD13   H   1   0.960   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      321   .   1   1   48   48   LEU   HD21   H   1   0.882   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      322   .   1   1   48   48   LEU   HD22   H   1   0.882   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      323   .   1   1   48   48   LEU   HD23   H   1   0.882   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      324   .   1   1   49   49   GLU   H      H   1   8.048   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      325   .   1   1   49   49   GLU   HA     H   1   4.110   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      326   .   1   1   49   49   GLU   HB2    H   1   2.133   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      327   .   1   1   49   49   GLU   HB3    H   1   2.086   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      328   .   1   1   49   49   GLU   HG2    H   1   2.682   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      329   .   1   1   49   49   GLU   HG3    H   1   2.470   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      330   .   1   1   50   50   LYS   H      H   1   7.586   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      331   .   1   1   50   50   LYS   HA     H   1   4.225   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      332   .   1   1   50   50   LYS   HB2    H   1   1.962   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      333   .   1   1   50   50   LYS   HB3    H   1   1.962   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      334   .   1   1   50   50   LYS   HG2    H   1   1.503   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      335   .   1   1   50   50   LYS   HG3    H   1   1.503   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      336   .   1   1   50   50   LYS   HD2    H   1   1.731   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      337   .   1   1   50   50   LYS   HD3    H   1   1.731   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      338   .   1   1   50   50   LYS   HE2    H   1   3.004   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      339   .   1   1   50   50   LYS   HE3    H   1   3.004   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      340   .   1   1   51   51   GLU   H      H   1   7.966   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      341   .   1   1   51   51   GLU   HA     H   1   4.230   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      342   .   1   1   51   51   GLU   HB2    H   1   2.071   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      343   .   1   1   51   51   GLU   HB3    H   1   2.071   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      344   .   1   1   51   51   GLU   HG2    H   1   2.491   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      345   .   1   1   51   51   GLU   HG3    H   1   2.334   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      346   .   1   1   52   52   ALA   H      H   1   7.898   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      347   .   1   1   52   52   ALA   HA     H   1   4.316   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      348   .   1   1   52   52   ALA   HB1    H   1   1.451   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      349   .   1   1   52   52   ALA   HB2    H   1   1.451   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      350   .   1   1   52   52   ALA   HB3    H   1   1.451   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      351   .   1   1   53   53   LYS   H      H   1   7.974   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      352   .   1   1   53   53   LYS   HA     H   1   4.374   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      353   .   1   1   53   53   LYS   HB2    H   1   1.929   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      354   .   1   1   53   53   LYS   HB3    H   1   1.836   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      355   .   1   1   53   53   LYS   HG2    H   1   1.464   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      356   .   1   1   53   53   LYS   HG3    H   1   1.464   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      357   .   1   1   53   53   LYS   HD2    H   1   1.698   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      358   .   1   1   53   53   LYS   HD3    H   1   1.698   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      359   .   1   1   53   53   LYS   HE2    H   1   3.029   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      360   .   1   1   53   53   LYS   HE3    H   1   3.029   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      361   .   1   1   54   54   SER   H      H   1   8.239   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      362   .   1   1   54   54   SER   HA     H   1   4.481   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      363   .   1   1   54   54   SER   HB2    H   1   3.918   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      364   .   1   1   54   54   SER   HB3    H   1   3.918   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      365   .   1   1   55   55   GLN   H      H   1   7.962   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      366   .   1   1   55   55   GLN   HA     H   1   4.212   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      367   .   1   1   55   55   GLN   HB2    H   1   2.144   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      368   .   1   1   55   55   GLN   HB3    H   1   1.961   0.02   .   2   .   .   .   .   .   .   .   .   .   4910   2
      369   .   1   1   55   55   GLN   HG2    H   1   2.328   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
      370   .   1   1   55   55   GLN   HG3    H   1   2.328   0.02   .   1   .   .   .   .   .   .   .   .   .   4910   2
   stop_
save_


    ########################
    #  Coupling constants  #
    ########################
save_J_values_set_1
   _Coupling_constant_list.Sf_category                   coupling_constants
   _Coupling_constant_list.Sf_framecode                  J_values_set_1
   _Coupling_constant_list.Entry_ID                      4910
   _Coupling_constant_list.ID                            1
   _Coupling_constant_list.Sample_condition_list_ID      1
   _Coupling_constant_list.Sample_condition_list_label   $Ex-cond_1
   _Coupling_constant_list.Spectrometer_frequency_1H     600
   _Coupling_constant_list.Details                       .
   _Coupling_constant_list.Text_data_format              .
   _Coupling_constant_list.Text_data                     .

   loop_
      _Coupling_constant_experiment.Experiment_ID
      _Coupling_constant_experiment.Experiment_name
      _Coupling_constant_experiment.Sample_ID
      _Coupling_constant_experiment.Sample_label
      _Coupling_constant_experiment.Sample_state
      _Coupling_constant_experiment.Entry_ID
      _Coupling_constant_experiment.Coupling_constant_list_ID

      1   2D-TOCSY   1   $sample_1   .   4910   1
   stop_

   loop_
      _Coupling_constant.ID
      _Coupling_constant.Code
      _Coupling_constant.Assembly_atom_ID_1
      _Coupling_constant.Entity_assembly_ID_1
      _Coupling_constant.Entity_ID_1
      _Coupling_constant.Comp_index_ID_1
      _Coupling_constant.Seq_ID_1
      _Coupling_constant.Comp_ID_1
      _Coupling_constant.Atom_ID_1
      _Coupling_constant.Atom_type_1
      _Coupling_constant.Atom_isotope_number_1
      _Coupling_constant.Ambiguity_code_1
      _Coupling_constant.Assembly_atom_ID_2
      _Coupling_constant.Entity_assembly_ID_2
      _Coupling_constant.Entity_ID_2
      _Coupling_constant.Comp_index_ID_2
      _Coupling_constant.Seq_ID_2
      _Coupling_constant.Comp_ID_2
      _Coupling_constant.Atom_ID_2
      _Coupling_constant.Atom_type_2
      _Coupling_constant.Atom_isotope_number_2
      _Coupling_constant.Ambiguity_code_2
      _Coupling_constant.Val
      _Coupling_constant.Val_min
      _Coupling_constant.Val_max
      _Coupling_constant.Val_err
      _Coupling_constant.Resonance_ID_1
      _Coupling_constant.Resonance_ID_2
      _Coupling_constant.Auth_entity_assembly_ID_1
      _Coupling_constant.Auth_asym_ID_1
      _Coupling_constant.Auth_seq_ID_1
      _Coupling_constant.Auth_comp_ID_1
      _Coupling_constant.Auth_atom_ID_1
      _Coupling_constant.Auth_entity_assembly_ID_2
      _Coupling_constant.Auth_asym_ID_2
      _Coupling_constant.Auth_seq_ID_2
      _Coupling_constant.Auth_comp_ID_2
      _Coupling_constant.Auth_atom_ID_2
      _Coupling_constant.Details
      _Coupling_constant.Entry_ID
      _Coupling_constant.Coupling_constant_list_ID

      1    3JHNHA   .   1   1   3    3    GLU   H   H   1   .   .   1   1   3    3    GLU   HA   H   1   .   5.75    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      2    3JHNHA   .   1   1   12   12   GLN   H   H   1   .   .   1   1   12   12   GLN   HA   H   1   .   3.84    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      3    3JHNHA   .   1   1   13   13   ALA   H   H   1   .   .   1   1   13   13   ALA   HA   H   1   .   3.94    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      4    3JHNHA   .   1   1   14   14   PHE   H   H   1   .   .   1   1   14   14   PHE   HA   H   1   .   9.57    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      5    3JHNHA   .   1   1   16   16   LYS   H   H   1   .   .   1   1   16   16   LYS   HA   H   1   .   9.01    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      6    3JHNHA   .   1   1   19   19   LYS   H   H   1   .   .   1   1   19   19   LYS   HA   H   1   .   10.10   .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      7    3JHNHA   .   1   1   21   21   PHE   H   H   1   .   .   1   1   21   21   PHE   HA   H   1   .   10.25   .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      8    3JHNHA   .   1   1   26   26   LYS   H   H   1   .   .   1   1   26   26   LYS   HA   H   1   .   3.49    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      9    3JHNHA   .   1   1   27   27   LYS   H   H   1   .   .   1   1   27   27   LYS   HA   H   1   .   3.62    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      10   3JHNHA   .   1   1   42   42   ALA   H   H   1   .   .   1   1   42   42   ALA   HA   H   1   .   4.02    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      11   3JHNHA   .   1   1   43   43   THR   H   H   1   .   .   1   1   43   43   THR   HA   H   1   .   5.40    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      12   3JHNHA   .   1   1   46   46   MET   H   H   1   .   .   1   1   46   46   MET   HA   H   1   .   4.75    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
      13   3JHNHA   .   1   1   55   55   GLN   H   H   1   .   .   1   1   55   55   GLN   HA   H   1   .   8.28    .   .   1   .   .   .   .   .   .   .   .   .   .   .   .   .   4910   1
   stop_
save_