data_52103


#######################
#  Entry information  #
#######################
save_entry_information_1
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information_1
   _Entry.ID                             52103
   _Entry.Title
;
Backbone assignment of SPIN-cys-aureus
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2023-08-25
   _Entry.Accession_date                 2023-08-25
   _Entry.Last_release_date              2023-08-25
   _Entry.Original_release_date          2023-08-25
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.14.0
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _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   Nitin   Mishra       .   B.   .   0000-0001-8931-7351   52103
      2   Brian   Geisbrecht   .   V.   .   0000-0002-1775-0727   52103
      3   Om      Prakash      .   .    .   0000-0001-7714-641X   52103
   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

      1   .   'Kansas State University, Manhattan, Kansas, USA'   .   52103
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   52103
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '13C chemical shifts'   104   52103
      '15N chemical shifts'   73    52103
      '1H chemical shifts'    148   52103
   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

      2   .   .   2024-07-22   2023-08-25   update     BMRB     'update entry citation'   52103
      1   .   .   2024-05-21   2023-08-25   original   author   'original release'        52103
   stop_
save_


###############
#  Citations  #
###############
save_citations_1
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citations_1
   _Citation.Entry_ID                     52103
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    38880318
   _Citation.DOI                          .
   _Citation.Full_citation                .
   _Citation.Title
;
Staphylococcal peroxidase inhibitor (SPIN): Investigation of the inhibitory N-terminal domain via a stabilizing disulfide insertion
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Arch. Biochem. Biophys.'
   _Citation.Journal_name_full            'Archives of biochemistry and biophysics'
   _Citation.Journal_volume               758
   _Citation.Journal_issue                .
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 1096-0384
   _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                   110060
   _Citation.Page_last                    110060
   _Citation.Year                         2024
   _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   Soheila   Fatehi       S.   .    .   .   52103   1
      2   Nitin     Mishra       N.   .    .   .   52103   1
      3   Timothy   Herdendorf   T.   J.   .   .   52103   1
      4   Om        Prakash      O.   .    .   .   52103   1
      5   Brian     Geisbrecht   B.   V.   .   .   52103   1
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################
save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          52103
   _Assembly.ID                                1
   _Assembly.Name                              SPIN-cys-aureus
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              1
   _Assembly.Organic_ligands                   0
   _Assembly.Metal_ions                        0
   _Assembly.Non_standard_bonds                no
   _Assembly.Ambiguous_conformational_states   no
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    no
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

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

      1   SPIN-cys-aureus   1   $entity_1   .   .   yes   native   no   no   .   .   .   52103   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   2   2   SG   .   1   .   1   CYS   12   12   SG   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################
save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          52103
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              entity_1
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code
;
KCYSQNGLVLHCDANFLEHE
LSYIDVLLDKNADQATKDNL
RSYFADKGLHSIKDIINKAK
QDGFDVSKYEHVK
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   yes
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                73
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'all disulfide bound'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  1
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    .
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_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   .   52103   1
      2    .   CYS   .   52103   1
      3    .   TYR   .   52103   1
      4    .   SER   .   52103   1
      5    .   GLN   .   52103   1
      6    .   ASN   .   52103   1
      7    .   GLY   .   52103   1
      8    .   LEU   .   52103   1
      9    .   VAL   .   52103   1
      10   .   LEU   .   52103   1
      11   .   HIS   .   52103   1
      12   .   CYS   .   52103   1
      13   .   ASP   .   52103   1
      14   .   ALA   .   52103   1
      15   .   ASN   .   52103   1
      16   .   PHE   .   52103   1
      17   .   LEU   .   52103   1
      18   .   GLU   .   52103   1
      19   .   HIS   .   52103   1
      20   .   GLU   .   52103   1
      21   .   LEU   .   52103   1
      22   .   SER   .   52103   1
      23   .   TYR   .   52103   1
      24   .   ILE   .   52103   1
      25   .   ASP   .   52103   1
      26   .   VAL   .   52103   1
      27   .   LEU   .   52103   1
      28   .   LEU   .   52103   1
      29   .   ASP   .   52103   1
      30   .   LYS   .   52103   1
      31   .   ASN   .   52103   1
      32   .   ALA   .   52103   1
      33   .   ASP   .   52103   1
      34   .   GLN   .   52103   1
      35   .   ALA   .   52103   1
      36   .   THR   .   52103   1
      37   .   LYS   .   52103   1
      38   .   ASP   .   52103   1
      39   .   ASN   .   52103   1
      40   .   LEU   .   52103   1
      41   .   ARG   .   52103   1
      42   .   SER   .   52103   1
      43   .   TYR   .   52103   1
      44   .   PHE   .   52103   1
      45   .   ALA   .   52103   1
      46   .   ASP   .   52103   1
      47   .   LYS   .   52103   1
      48   .   GLY   .   52103   1
      49   .   LEU   .   52103   1
      50   .   HIS   .   52103   1
      51   .   SER   .   52103   1
      52   .   ILE   .   52103   1
      53   .   LYS   .   52103   1
      54   .   ASP   .   52103   1
      55   .   ILE   .   52103   1
      56   .   ILE   .   52103   1
      57   .   ASN   .   52103   1
      58   .   LYS   .   52103   1
      59   .   ALA   .   52103   1
      60   .   LYS   .   52103   1
      61   .   GLN   .   52103   1
      62   .   ASP   .   52103   1
      63   .   GLY   .   52103   1
      64   .   PHE   .   52103   1
      65   .   ASP   .   52103   1
      66   .   VAL   .   52103   1
      67   .   SER   .   52103   1
      68   .   LYS   .   52103   1
      69   .   TYR   .   52103   1
      70   .   GLU   .   52103   1
      71   .   HIS   .   52103   1
      72   .   VAL   .   52103   1
      73   .   LYS   .   52103   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    52103   1
      .   CYS   2    2    52103   1
      .   TYR   3    3    52103   1
      .   SER   4    4    52103   1
      .   GLN   5    5    52103   1
      .   ASN   6    6    52103   1
      .   GLY   7    7    52103   1
      .   LEU   8    8    52103   1
      .   VAL   9    9    52103   1
      .   LEU   10   10   52103   1
      .   HIS   11   11   52103   1
      .   CYS   12   12   52103   1
      .   ASP   13   13   52103   1
      .   ALA   14   14   52103   1
      .   ASN   15   15   52103   1
      .   PHE   16   16   52103   1
      .   LEU   17   17   52103   1
      .   GLU   18   18   52103   1
      .   HIS   19   19   52103   1
      .   GLU   20   20   52103   1
      .   LEU   21   21   52103   1
      .   SER   22   22   52103   1
      .   TYR   23   23   52103   1
      .   ILE   24   24   52103   1
      .   ASP   25   25   52103   1
      .   VAL   26   26   52103   1
      .   LEU   27   27   52103   1
      .   LEU   28   28   52103   1
      .   ASP   29   29   52103   1
      .   LYS   30   30   52103   1
      .   ASN   31   31   52103   1
      .   ALA   32   32   52103   1
      .   ASP   33   33   52103   1
      .   GLN   34   34   52103   1
      .   ALA   35   35   52103   1
      .   THR   36   36   52103   1
      .   LYS   37   37   52103   1
      .   ASP   38   38   52103   1
      .   ASN   39   39   52103   1
      .   LEU   40   40   52103   1
      .   ARG   41   41   52103   1
      .   SER   42   42   52103   1
      .   TYR   43   43   52103   1
      .   PHE   44   44   52103   1
      .   ALA   45   45   52103   1
      .   ASP   46   46   52103   1
      .   LYS   47   47   52103   1
      .   GLY   48   48   52103   1
      .   LEU   49   49   52103   1
      .   HIS   50   50   52103   1
      .   SER   51   51   52103   1
      .   ILE   52   52   52103   1
      .   LYS   53   53   52103   1
      .   ASP   54   54   52103   1
      .   ILE   55   55   52103   1
      .   ILE   56   56   52103   1
      .   ASN   57   57   52103   1
      .   LYS   58   58   52103   1
      .   ALA   59   59   52103   1
      .   LYS   60   60   52103   1
      .   GLN   61   61   52103   1
      .   ASP   62   62   52103   1
      .   GLY   63   63   52103   1
      .   PHE   64   64   52103   1
      .   ASP   65   65   52103   1
      .   VAL   66   66   52103   1
      .   SER   67   67   52103   1
      .   LYS   68   68   52103   1
      .   TYR   69   69   52103   1
      .   GLU   70   70   52103   1
      .   HIS   71   71   52103   1
      .   VAL   72   72   52103   1
      .   LYS   73   73   52103   1
   stop_
save_


    ####################
    #  Natural source  #
    ####################
save_natural_source_1
   _Entity_natural_src_list.Sf_category    natural_source
   _Entity_natural_src_list.Sf_framecode   natural_source_1
   _Entity_natural_src_list.Entry_ID       52103
   _Entity_natural_src_list.ID             1

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

      1   1   $entity_1   .   1280   organism   .   'Staphylococcus aureus'   'Staphylococcus aureus'   .   .   Bacteria   .   Staphylococcus   aureus   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
   stop_
save_


    #########################
    #  Experimental source  #
    #########################
save_experimental_source_1
   _Entity_experimental_src_list.Sf_category    experimental_source
   _Entity_experimental_src_list.Sf_framecode   experimental_source_1
   _Entity_experimental_src_list.Entry_ID       52103
   _Entity_experimental_src_list.ID             1

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

      1   1   $entity_1   .   'recombinant technology'   'Escherichia coli'   .   .   .   Escherichia   coli   BL21(DE3)   .   .   plasmid   .   .   pT7HMT   .   .   .   52103   1
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################
save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         52103
   _Sample.ID                               1
   _Sample.Name                             SPIN-cys-aureus
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          1
   _Sample.Solvent_system                   '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

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

      1   SPIN-cys-aureus   '[U-100% 13C; U-100% 15N]'   .   .   1   $entity_1   .   .   0.8   0.6   1   mM   .   .   .   .   52103   1
   stop_
save_


#######################
#  Sample conditions  #
#######################
save_sample_conditions_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_1
   _Sample_condition_list.Entry_ID       52103
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           1
   _Sample_condition_list.Details        .

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

      'ionic strength'   50    .   mM    52103   1
      pH                 6.5   .   pH    52103   1
      pressure           1     .   atm   52103   1
      temperature        298   .   K     52103   1
   stop_
save_


############################
#  Computer software used  #
############################
save_software_1
   _Software.Sf_category    software
   _Software.Sf_framecode   software_1
   _Software.Entry_ID       52103
   _Software.ID             1
   _Software.Type           .
   _Software.Name           TOPSPIN
   _Software.Version        4.1
   _Software.DOI            .
   _Software.Details        .

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

      collection   .   52103   1
   stop_
save_

save_software_2
   _Software.Sf_category    software
   _Software.Sf_framecode   software_2
   _Software.Entry_ID       52103
   _Software.ID             2
   _Software.Type           .
   _Software.Name           NMRPipe
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      processing   .   52103   2
   stop_
save_

save_software_3
   _Software.Sf_category    software
   _Software.Sf_framecode   software_3
   _Software.Entry_ID       52103
   _Software.ID             3
   _Software.Type           .
   _Software.Name           CARA
   _Software.Version        1.9.1.7
   _Software.DOI            .
   _Software.Details        .

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

      'chemical shift assignment'   .   52103   3
   stop_
save_


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

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################
save_NMR_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_1
   _NMR_spectrometer.Entry_ID         52103
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             'Bruker 600 MHz NMR Spectrometer'
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'AVANCE NEO'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600
save_


    #############################
    #  NMR applied experiments  #
    #############################
save_experiment_list_1
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list_1
   _Experiment_list.Entry_ID       52103
   _Experiment_list.ID             1
   _Experiment_list.Details        .

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

      1   '2D 1H-15N HSQC'    no   no    .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      2   '3D CBCANH'         no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      3   '3D HNCO'           no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      4   '3D 1H-15N NOESY'   no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      5   '3D 1H-15N TOCSY'   no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      6   '3D HNCA'           no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      7   '3D HN(CA)CO'       no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
      8   '3D HNCACO'         no   yes   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52103   1
   stop_
save_


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

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

	################################
	#  Chemical shift referencing  #
	################################
save_chem_shift_reference_1
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chem_shift_reference_1
   _Chem_shift_reference.Entry_ID       52103
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           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

      C   13   water   protons   .   .   .   .   ppm   4.7   internal   indirect   .   .   .   .   .   .   52103   1
      H   1    water   protons   .   .   .   .   ppm   4.7   internal   direct     1   .   .   .   .   .   52103   1
      N   15   water   protons   .   .   .   .   ppm   4.7   internal   indirect   .   .   .   .   .   .   52103   1
   stop_
save_


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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################
save_assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                      52103
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          SPIN-cys_aureus
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chem_shift_reference_1
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      1   '2D 1H-15N HSQC'    .   .   .   52103   1
      3   '3D HNCO'           .   .   .   52103   1
      5   '3D 1H-15N TOCSY'   .   .   .   52103   1
      6   '3D HNCA'           .   .   .   52103   1
   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

      3   $software_3   .   .   52103   1
   stop_

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

      1     .   1   .   1   1    1    LYS   H     H   1    8.460     0.020   .   1   .   .   .   .   .   1    LYS   H     .   52103   1
      2     .   1   .   1   1    1    LYS   HA    H   1    4.402     0.020   .   1   .   .   .   .   .   1    LYS   HA    .   52103   1
      3     .   1   .   1   1    1    LYS   CA    C   13   56.244    0.3     .   1   .   .   .   .   .   1    LYS   CA    .   52103   1
      4     .   1   .   1   1    1    LYS   N     N   15   123.932   0.3     .   1   .   .   .   .   .   1    LYS   N     .   52103   1
      5     .   1   .   1   2    2    CYS   H     H   1    8.362     0.020   .   1   .   .   .   .   .   2    CYS   H     .   52103   1
      6     .   1   .   1   2    2    CYS   HA    H   1    4.749     0.020   .   1   .   .   .   .   .   2    CYS   HA    .   52103   1
      7     .   1   .   1   2    2    CYS   C     C   13   173.057   0.3     .   1   .   .   .   .   .   2    CYS   C     .   52103   1
      8     .   1   .   1   2    2    CYS   CA    C   13   55.498    0.3     .   1   .   .   .   .   .   2    CYS   CA    .   52103   1
      9     .   1   .   1   2    2    CYS   N     N   15   119.844   0.3     .   1   .   .   .   .   .   2    CYS   N     .   52103   1
      10    .   1   .   1   3    3    TYR   H     H   1    8.411     0.020   .   1   .   .   .   .   .   3    TYR   H     .   52103   1
      11    .   1   .   1   3    3    TYR   HA    H   1    4.822     0.020   .   1   .   .   .   .   .   3    TYR   HA    .   52103   1
      12    .   1   .   1   3    3    TYR   C     C   13   174.754   0.3     .   1   .   .   .   .   .   3    TYR   C     .   52103   1
      13    .   1   .   1   3    3    TYR   CA    C   13   57.203    0.3     .   1   .   .   .   .   .   3    TYR   CA    .   52103   1
      14    .   1   .   1   3    3    TYR   N     N   15   121.158   0.3     .   1   .   .   .   .   .   3    TYR   N     .   52103   1
      15    .   1   .   1   4    4    SER   H     H   1    8.454     0.020   .   1   .   .   .   .   .   4    SER   H     .   52103   1
      16    .   1   .   1   4    4    SER   HA    H   1    4.747     0.020   .   1   .   .   .   .   .   4    SER   HA    .   52103   1
      17    .   1   .   1   4    4    SER   C     C   13   174.092   0.3     .   1   .   .   .   .   .   4    SER   C     .   52103   1
      18    .   1   .   1   4    4    SER   CA    C   13   57.686    0.3     .   1   .   .   .   .   .   4    SER   CA    .   52103   1
      19    .   1   .   1   4    4    SER   N     N   15   117.353   0.3     .   1   .   .   .   .   .   4    SER   N     .   52103   1
      20    .   1   .   1   5    5    GLN   H     H   1    8.692     0.020   .   1   .   .   .   .   .   5    GLN   H     .   52103   1
      21    .   1   .   1   5    5    GLN   HA    H   1    4.509     0.020   .   1   .   .   .   .   .   5    GLN   HA    .   52103   1
      22    .   1   .   1   5    5    GLN   C     C   13   174.622   0.3     .   1   .   .   .   .   .   5    GLN   C     .   52103   1
      23    .   1   .   1   5    5    GLN   CA    C   13   55.495    0.3     .   1   .   .   .   .   .   5    GLN   CA    .   52103   1
      24    .   1   .   1   5    5    GLN   N     N   15   122.997   0.3     .   1   .   .   .   .   .   5    GLN   N     .   52103   1
      25    .   1   .   1   6    6    ASN   H     H   1    8.207     0.020   .   1   .   .   .   .   .   6    ASN   H     .   52103   1
      26    .   1   .   1   6    6    ASN   HA    H   1    4.512     0.020   .   1   .   .   .   .   .   6    ASN   HA    .   52103   1
      27    .   1   .   1   6    6    ASN   C     C   13   179.268   0.3     .   1   .   .   .   .   .   6    ASN   C     .   52103   1
      28    .   1   .   1   6    6    ASN   CA    C   13   54.868    0.3     .   1   .   .   .   .   .   6    ASN   CA    .   52103   1
      29    .   1   .   1   6    6    ASN   N     N   15   127.142   0.3     .   1   .   .   .   .   .   6    ASN   N     .   52103   1
      30    .   1   .   1   7    7    GLY   H     H   1    8.186     0.020   .   1   .   .   .   .   .   7    GLY   H     .   52103   1
      31    .   1   .   1   7    7    GLY   HA2   H   1    4.136     0.020   .   2   .   .   .   .   .   7    GLY   HA2   .   52103   1
      32    .   1   .   1   7    7    GLY   HA3   H   1    3.682     0.020   .   2   .   .   .   .   .   7    GLY   HA3   .   52103   1
      33    .   1   .   1   7    7    GLY   C     C   13   173.722   0.3     .   1   .   .   .   .   .   7    GLY   C     .   52103   1
      34    .   1   .   1   7    7    GLY   CA    C   13   45.483    0.3     .   1   .   .   .   .   .   7    GLY   CA    .   52103   1
      35    .   1   .   1   7    7    GLY   N     N   15   107.092   0.3     .   1   .   .   .   .   .   7    GLY   N     .   52103   1
      36    .   1   .   1   8    8    LEU   H     H   1    7.846     0.020   .   1   .   .   .   .   .   8    LEU   H     .   52103   1
      37    .   1   .   1   8    8    LEU   HA    H   1    4.455     0.020   .   1   .   .   .   .   .   8    LEU   HA    .   52103   1
      38    .   1   .   1   8    8    LEU   C     C   13   176.624   0.3     .   1   .   .   .   .   .   8    LEU   C     .   52103   1
      39    .   1   .   1   8    8    LEU   CA    C   13   54.703    0.3     .   1   .   .   .   .   .   8    LEU   CA    .   52103   1
      40    .   1   .   1   8    8    LEU   N     N   15   121.550   0.3     .   1   .   .   .   .   .   8    LEU   N     .   52103   1
      41    .   1   .   1   9    9    VAL   H     H   1    8.268     0.020   .   1   .   .   .   .   .   9    VAL   H     .   52103   1
      42    .   1   .   1   9    9    VAL   HA    H   1    4.055     0.020   .   1   .   .   .   .   .   9    VAL   HA    .   52103   1
      43    .   1   .   1   9    9    VAL   C     C   13   175.619   0.3     .   1   .   .   .   .   .   9    VAL   C     .   52103   1
      44    .   1   .   1   9    9    VAL   CA    C   13   62.524    0.3     .   1   .   .   .   .   .   9    VAL   CA    .   52103   1
      45    .   1   .   1   9    9    VAL   N     N   15   122.390   0.3     .   1   .   .   .   .   .   9    VAL   N     .   52103   1
      46    .   1   .   1   10   10   LEU   H     H   1    8.481     0.020   .   1   .   .   .   .   .   10   LEU   H     .   52103   1
      47    .   1   .   1   10   10   LEU   HA    H   1    4.404     0.020   .   1   .   .   .   .   .   10   LEU   HA    .   52103   1
      48    .   1   .   1   10   10   LEU   C     C   13   176.697   0.3     .   1   .   .   .   .   .   10   LEU   C     .   52103   1
      49    .   1   .   1   10   10   LEU   CA    C   13   54.869    0.3     .   1   .   .   .   .   .   10   LEU   CA    .   52103   1
      50    .   1   .   1   10   10   LEU   N     N   15   127.028   0.3     .   1   .   .   .   .   .   10   LEU   N     .   52103   1
      51    .   1   .   1   11   11   HIS   H     H   1    8.276     0.020   .   1   .   .   .   .   .   11   HIS   H     .   52103   1
      52    .   1   .   1   11   11   HIS   C     C   13   174.733   0.3     .   1   .   .   .   .   .   11   HIS   C     .   52103   1
      53    .   1   .   1   11   11   HIS   CA    C   13   55.839    0.3     .   1   .   .   .   .   .   11   HIS   CA    .   52103   1
      54    .   1   .   1   11   11   HIS   N     N   15   117.757   0.3     .   1   .   .   .   .   .   11   HIS   N     .   52103   1
      55    .   1   .   1   12   12   CYS   H     H   1    8.342     0.020   .   1   .   .   .   .   .   12   CYS   H     .   52103   1
      56    .   1   .   1   12   12   CYS   HA    H   1    4.747     0.020   .   1   .   .   .   .   .   12   CYS   HA    .   52103   1
      57    .   1   .   1   12   12   CYS   C     C   13   173.529   0.3     .   1   .   .   .   .   .   12   CYS   C     .   52103   1
      58    .   1   .   1   12   12   CYS   CA    C   13   55.496    0.3     .   1   .   .   .   .   .   12   CYS   CA    .   52103   1
      59    .   1   .   1   12   12   CYS   N     N   15   119.876   0.3     .   1   .   .   .   .   .   12   CYS   N     .   52103   1
      60    .   1   .   1   13   13   ASP   H     H   1    8.619     0.020   .   1   .   .   .   .   .   13   ASP   H     .   52103   1
      61    .   1   .   1   13   13   ASP   HA    H   1    4.669     0.020   .   1   .   .   .   .   .   13   ASP   HA    .   52103   1
      62    .   1   .   1   13   13   ASP   C     C   13   175.472   0.3     .   1   .   .   .   .   .   13   ASP   C     .   52103   1
      63    .   1   .   1   13   13   ASP   CA    C   13   54.398    0.3     .   1   .   .   .   .   .   13   ASP   CA    .   52103   1
      64    .   1   .   1   13   13   ASP   N     N   15   122.437   0.3     .   1   .   .   .   .   .   13   ASP   N     .   52103   1
      65    .   1   .   1   14   14   ALA   H     H   1    8.147     0.020   .   1   .   .   .   .   .   14   ALA   H     .   52103   1
      66    .   1   .   1   14   14   ALA   HA    H   1    4.402     0.020   .   1   .   .   .   .   .   14   ALA   HA    .   52103   1
      67    .   1   .   1   14   14   ALA   C     C   13   177.140   0.3     .   1   .   .   .   .   .   14   ALA   C     .   52103   1
      68    .   1   .   1   14   14   ALA   CA    C   13   52.346    0.3     .   1   .   .   .   .   .   14   ALA   CA    .   52103   1
      69    .   1   .   1   14   14   ALA   N     N   15   123.832   0.3     .   1   .   .   .   .   .   14   ALA   N     .   52103   1
      70    .   1   .   1   15   15   ASN   H     H   1    8.322     0.020   .   1   .   .   .   .   .   15   ASN   H     .   52103   1
      71    .   1   .   1   15   15   ASN   HA    H   1    4.776     0.020   .   1   .   .   .   .   .   15   ASN   HA    .   52103   1
      72    .   1   .   1   15   15   ASN   C     C   13   174.945   0.3     .   1   .   .   .   .   .   15   ASN   C     .   52103   1
      73    .   1   .   1   15   15   ASN   N     N   15   118.046   0.3     .   1   .   .   .   .   .   15   ASN   N     .   52103   1
      74    .   1   .   1   16   16   PHE   H     H   1    9.945     0.020   .   1   .   .   .   .   .   16   PHE   H     .   52103   1
      75    .   1   .   1   16   16   PHE   HA    H   1    4.294     0.020   .   1   .   .   .   .   .   16   PHE   HA    .   52103   1
      76    .   1   .   1   16   16   PHE   C     C   13   174.049   0.3     .   1   .   .   .   .   .   16   PHE   C     .   52103   1
      77    .   1   .   1   16   16   PHE   CA    C   13   59.346    0.3     .   1   .   .   .   .   .   16   PHE   CA    .   52103   1
      78    .   1   .   1   16   16   PHE   N     N   15   126.208   0.3     .   1   .   .   .   .   .   16   PHE   N     .   52103   1
      79    .   1   .   1   17   17   LEU   H     H   1    8.012     0.020   .   1   .   .   .   .   .   17   LEU   H     .   52103   1
      80    .   1   .   1   17   17   LEU   HA    H   1    4.776     0.020   .   1   .   .   .   .   .   17   LEU   HA    .   52103   1
      81    .   1   .   1   17   17   LEU   C     C   13   177.851   0.3     .   1   .   .   .   .   .   17   LEU   C     .   52103   1
      82    .   1   .   1   17   17   LEU   CA    C   13   53.033    0.3     .   1   .   .   .   .   .   17   LEU   CA    .   52103   1
      83    .   1   .   1   17   17   LEU   N     N   15   126.180   0.3     .   1   .   .   .   .   .   17   LEU   N     .   52103   1
      84    .   1   .   1   18   18   GLU   H     H   1    8.881     0.020   .   1   .   .   .   .   .   18   GLU   H     .   52103   1
      85    .   1   .   1   18   18   GLU   HA    H   1    3.416     0.020   .   1   .   .   .   .   .   18   GLU   HA    .   52103   1
      86    .   1   .   1   18   18   GLU   C     C   13   179.295   0.3     .   1   .   .   .   .   .   18   GLU   C     .   52103   1
      87    .   1   .   1   18   18   GLU   CA    C   13   60.156    0.3     .   1   .   .   .   .   .   18   GLU   CA    .   52103   1
      88    .   1   .   1   18   18   GLU   N     N   15   121.321   0.3     .   1   .   .   .   .   .   18   GLU   N     .   52103   1
      89    .   1   .   1   19   19   HIS   H     H   1    8.182     0.020   .   1   .   .   .   .   .   19   HIS   H     .   52103   1
      90    .   1   .   1   19   19   HIS   HA    H   1    4.323     0.020   .   1   .   .   .   .   .   19   HIS   HA    .   52103   1
      91    .   1   .   1   19   19   HIS   C     C   13   176.151   0.3     .   1   .   .   .   .   .   19   HIS   C     .   52103   1
      92    .   1   .   1   19   19   HIS   CA    C   13   58.459    0.3     .   1   .   .   .   .   .   19   HIS   CA    .   52103   1
      93    .   1   .   1   19   19   HIS   N     N   15   114.584   0.3     .   1   .   .   .   .   .   19   HIS   N     .   52103   1
      94    .   1   .   1   20   20   GLU   H     H   1    7.222     0.020   .   1   .   .   .   .   .   20   GLU   H     .   52103   1
      95    .   1   .   1   20   20   GLU   HA    H   1    2.955     0.020   .   1   .   .   .   .   .   20   GLU   HA    .   52103   1
      96    .   1   .   1   20   20   GLU   C     C   13   178.929   0.3     .   1   .   .   .   .   .   20   GLU   C     .   52103   1
      97    .   1   .   1   20   20   GLU   CA    C   13   56.413    0.3     .   1   .   .   .   .   .   20   GLU   CA    .   52103   1
      98    .   1   .   1   20   20   GLU   N     N   15   118.612   0.3     .   1   .   .   .   .   .   20   GLU   N     .   52103   1
      99    .   1   .   1   21   21   LEU   H     H   1    7.462     0.020   .   1   .   .   .   .   .   21   LEU   H     .   52103   1
      100   .   1   .   1   21   21   LEU   HA    H   1    4.053     0.020   .   1   .   .   .   .   .   21   LEU   HA    .   52103   1
      101   .   1   .   1   21   21   LEU   C     C   13   179.533   0.3     .   1   .   .   .   .   .   21   LEU   C     .   52103   1
      102   .   1   .   1   21   21   LEU   CA    C   13   58.380    0.3     .   1   .   .   .   .   .   21   LEU   CA    .   52103   1
      103   .   1   .   1   21   21   LEU   N     N   15   120.465   0.3     .   1   .   .   .   .   .   21   LEU   N     .   52103   1
      104   .   1   .   1   22   22   SER   H     H   1    7.383     0.020   .   1   .   .   .   .   .   22   SER   H     .   52103   1
      105   .   1   .   1   22   22   SER   HA    H   1    4.348     0.020   .   1   .   .   .   .   .   22   SER   HA    .   52103   1
      106   .   1   .   1   22   22   SER   C     C   13   176.488   0.3     .   1   .   .   .   .   .   22   SER   C     .   52103   1
      107   .   1   .   1   22   22   SER   CA    C   13   61.018    0.3     .   1   .   .   .   .   .   22   SER   CA    .   52103   1
      108   .   1   .   1   22   22   SER   N     N   15   111.699   0.3     .   1   .   .   .   .   .   22   SER   N     .   52103   1
      109   .   1   .   1   23   23   TYR   H     H   1    7.219     0.020   .   1   .   .   .   .   .   23   TYR   H     .   52103   1
      110   .   1   .   1   23   23   TYR   HA    H   1    4.591     0.020   .   1   .   .   .   .   .   23   TYR   HA    .   52103   1
      111   .   1   .   1   23   23   TYR   C     C   13   178.668   0.3     .   1   .   .   .   .   .   23   TYR   C     .   52103   1
      112   .   1   .   1   23   23   TYR   CA    C   13   56.429    0.3     .   1   .   .   .   .   .   23   TYR   CA    .   52103   1
      113   .   1   .   1   23   23   TYR   N     N   15   119.758   0.3     .   1   .   .   .   .   .   23   TYR   N     .   52103   1
      114   .   1   .   1   24   24   ILE   H     H   1    7.709     0.020   .   1   .   .   .   .   .   24   ILE   H     .   52103   1
      115   .   1   .   1   24   24   ILE   HA    H   1    3.362     0.020   .   1   .   .   .   .   .   24   ILE   HA    .   52103   1
      116   .   1   .   1   24   24   ILE   C     C   13   177.171   0.3     .   1   .   .   .   .   .   24   ILE   C     .   52103   1
      117   .   1   .   1   24   24   ILE   CA    C   13   66.432    0.3     .   1   .   .   .   .   .   24   ILE   CA    .   52103   1
      118   .   1   .   1   24   24   ILE   N     N   15   119.348   0.3     .   1   .   .   .   .   .   24   ILE   N     .   52103   1
      119   .   1   .   1   25   25   ASP   H     H   1    7.155     0.020   .   1   .   .   .   .   .   25   ASP   H     .   52103   1
      120   .   1   .   1   25   25   ASP   HA    H   1    4.345     0.020   .   1   .   .   .   .   .   25   ASP   HA    .   52103   1
      121   .   1   .   1   25   25   ASP   C     C   13   178.860   0.3     .   1   .   .   .   .   .   25   ASP   C     .   52103   1
      122   .   1   .   1   25   25   ASP   CA    C   13   57.854    0.3     .   1   .   .   .   .   .   25   ASP   CA    .   52103   1
      123   .   1   .   1   25   25   ASP   N     N   15   115.826   0.3     .   1   .   .   .   .   .   25   ASP   N     .   52103   1
      124   .   1   .   1   26   26   VAL   H     H   1    7.289     0.020   .   1   .   .   .   .   .   26   VAL   H     .   52103   1
      125   .   1   .   1   26   26   VAL   HA    H   1    3.842     0.020   .   1   .   .   .   .   .   26   VAL   HA    .   52103   1
      126   .   1   .   1   26   26   VAL   C     C   13   178.086   0.3     .   1   .   .   .   .   .   26   VAL   C     .   52103   1
      127   .   1   .   1   26   26   VAL   CA    C   13   66.112    0.3     .   1   .   .   .   .   .   26   VAL   CA    .   52103   1
      128   .   1   .   1   26   26   VAL   N     N   15   118.810   0.3     .   1   .   .   .   .   .   26   VAL   N     .   52103   1
      129   .   1   .   1   27   27   LEU   H     H   1    7.815     0.020   .   1   .   .   .   .   .   27   LEU   H     .   52103   1
      130   .   1   .   1   27   27   LEU   HA    H   1    3.842     0.020   .   1   .   .   .   .   .   27   LEU   HA    .   52103   1
      131   .   1   .   1   27   27   LEU   CA    C   13   57.992    0.3     .   1   .   .   .   .   .   27   LEU   CA    .   52103   1
      132   .   1   .   1   27   27   LEU   N     N   15   116.773   0.3     .   1   .   .   .   .   .   27   LEU   N     .   52103   1
      133   .   1   .   1   28   28   LEU   H     H   1    7.642     0.020   .   1   .   .   .   .   .   28   LEU   H     .   52103   1
      134   .   1   .   1   28   28   LEU   HA    H   1    4.319     0.020   .   1   .   .   .   .   .   28   LEU   HA    .   52103   1
      135   .   1   .   1   28   28   LEU   CA    C   13   54.645    0.3     .   1   .   .   .   .   .   28   LEU   CA    .   52103   1
      136   .   1   .   1   28   28   LEU   N     N   15   116.830   0.3     .   1   .   .   .   .   .   28   LEU   N     .   52103   1
      137   .   1   .   1   29   29   ASP   H     H   1    7.601     0.020   .   1   .   .   .   .   .   29   ASP   H     .   52103   1
      138   .   1   .   1   29   29   ASP   HA    H   1    4.614     0.020   .   1   .   .   .   .   .   29   ASP   HA    .   52103   1
      139   .   1   .   1   29   29   ASP   CA    C   13   53.891    0.3     .   1   .   .   .   .   .   29   ASP   CA    .   52103   1
      140   .   1   .   1   29   29   ASP   N     N   15   122.304   0.3     .   1   .   .   .   .   .   29   ASP   N     .   52103   1
      141   .   1   .   1   30   30   LYS   H     H   1    9.130     0.020   .   1   .   .   .   .   .   30   LYS   H     .   52103   1
      142   .   1   .   1   30   30   LYS   HA    H   1    4.095     0.020   .   1   .   .   .   .   .   30   LYS   HA    .   52103   1
      143   .   1   .   1   30   30   LYS   CA    C   13   58.725    0.3     .   1   .   .   .   .   .   30   LYS   CA    .   52103   1
      144   .   1   .   1   30   30   LYS   N     N   15   130.166   0.3     .   1   .   .   .   .   .   30   LYS   N     .   52103   1
      145   .   1   .   1   31   31   ASN   H     H   1    8.783     0.020   .   1   .   .   .   .   .   31   ASN   H     .   52103   1
      146   .   1   .   1   31   31   ASN   HA    H   1    4.749     0.020   .   1   .   .   .   .   .   31   ASN   HA    .   52103   1
      147   .   1   .   1   31   31   ASN   CA    C   13   53.014    0.3     .   1   .   .   .   .   .   31   ASN   CA    .   52103   1
      148   .   1   .   1   31   31   ASN   N     N   15   115.500   0.3     .   1   .   .   .   .   .   31   ASN   N     .   52103   1
      149   .   1   .   1   32   32   ALA   H     H   1    7.183     0.020   .   1   .   .   .   .   .   32   ALA   H     .   52103   1
      150   .   1   .   1   32   32   ALA   HA    H   1    4.346     0.020   .   1   .   .   .   .   .   32   ALA   HA    .   52103   1
      151   .   1   .   1   32   32   ALA   CA    C   13   52.203    0.3     .   1   .   .   .   .   .   32   ALA   CA    .   52103   1
      152   .   1   .   1   32   32   ALA   N     N   15   123.527   0.3     .   1   .   .   .   .   .   32   ALA   N     .   52103   1
      153   .   1   .   1   33   33   ASP   H     H   1    8.474     0.020   .   1   .   .   .   .   .   33   ASP   H     .   52103   1
      154   .   1   .   1   33   33   ASP   HA    H   1    4.457     0.020   .   1   .   .   .   .   .   33   ASP   HA    .   52103   1
      155   .   1   .   1   33   33   ASP   CA    C   13   54.252    0.3     .   1   .   .   .   .   .   33   ASP   CA    .   52103   1
      156   .   1   .   1   33   33   ASP   N     N   15   120.635   0.3     .   1   .   .   .   .   .   33   ASP   N     .   52103   1
      157   .   1   .   1   34   34   GLN   H     H   1    8.820     0.020   .   1   .   .   .   .   .   34   GLN   H     .   52103   1
      158   .   1   .   1   34   34   GLN   HA    H   1    3.736     0.020   .   1   .   .   .   .   .   34   GLN   HA    .   52103   1
      159   .   1   .   1   34   34   GLN   CA    C   13   58.998    0.3     .   1   .   .   .   .   .   34   GLN   CA    .   52103   1
      160   .   1   .   1   34   34   GLN   N     N   15   124.454   0.3     .   1   .   .   .   .   .   34   GLN   N     .   52103   1
      161   .   1   .   1   35   35   ALA   H     H   1    8.498     0.020   .   1   .   .   .   .   .   35   ALA   H     .   52103   1
      162   .   1   .   1   35   35   ALA   HA    H   1    4.189     0.020   .   1   .   .   .   .   .   35   ALA   HA    .   52103   1
      163   .   1   .   1   35   35   ALA   CA    C   13   55.498    0.3     .   1   .   .   .   .   .   35   ALA   CA    .   52103   1
      164   .   1   .   1   35   35   ALA   N     N   15   120.883   0.3     .   1   .   .   .   .   .   35   ALA   N     .   52103   1
      165   .   1   .   1   36   36   THR   H     H   1    7.787     0.020   .   1   .   .   .   .   .   36   THR   H     .   52103   1
      166   .   1   .   1   36   36   THR   HA    H   1    3.865     0.020   .   1   .   .   .   .   .   36   THR   HA    .   52103   1
      167   .   1   .   1   36   36   THR   CA    C   13   66.575    0.3     .   1   .   .   .   .   .   36   THR   CA    .   52103   1
      168   .   1   .   1   36   36   THR   N     N   15   116.351   0.3     .   1   .   .   .   .   .   36   THR   N     .   52103   1
      169   .   1   .   1   37   37   LYS   H     H   1    7.813     0.020   .   1   .   .   .   .   .   37   LYS   H     .   52103   1
      170   .   1   .   1   37   37   LYS   HA    H   1    3.736     0.020   .   1   .   .   .   .   .   37   LYS   HA    .   52103   1
      171   .   1   .   1   37   37   LYS   CA    C   13   61.554    0.3     .   1   .   .   .   .   .   37   LYS   CA    .   52103   1
      172   .   1   .   1   37   37   LYS   N     N   15   120.692   0.3     .   1   .   .   .   .   .   37   LYS   N     .   52103   1
      173   .   1   .   1   38   38   ASP   H     H   1    9.013     0.020   .   1   .   .   .   .   .   38   ASP   H     .   52103   1
      174   .   1   .   1   38   38   ASP   HA    H   1    4.361     0.020   .   1   .   .   .   .   .   38   ASP   HA    .   52103   1
      175   .   1   .   1   38   38   ASP   CA    C   13   57.769    0.3     .   1   .   .   .   .   .   38   ASP   CA    .   52103   1
      176   .   1   .   1   38   38   ASP   N     N   15   119.984   0.3     .   1   .   .   .   .   .   38   ASP   N     .   52103   1
      177   .   1   .   1   39   39   ASN   H     H   1    7.993     0.020   .   1   .   .   .   .   .   39   ASN   H     .   52103   1
      178   .   1   .   1   39   39   ASN   HA    H   1    4.508     0.020   .   1   .   .   .   .   .   39   ASN   HA    .   52103   1
      179   .   1   .   1   39   39   ASN   CA    C   13   56.392    0.3     .   1   .   .   .   .   .   39   ASN   CA    .   52103   1
      180   .   1   .   1   39   39   ASN   N     N   15   119.659   0.3     .   1   .   .   .   .   .   39   ASN   N     .   52103   1
      181   .   1   .   1   40   40   LEU   H     H   1    8.056     0.020   .   1   .   .   .   .   .   40   LEU   H     .   52103   1
      182   .   1   .   1   40   40   LEU   HA    H   1    4.046     0.020   .   1   .   .   .   .   .   40   LEU   HA    .   52103   1
      183   .   1   .   1   40   40   LEU   CA    C   13   57.197    0.3     .   1   .   .   .   .   .   40   LEU   CA    .   52103   1
      184   .   1   .   1   40   40   LEU   N     N   15   121.512   0.3     .   1   .   .   .   .   .   40   LEU   N     .   52103   1
      185   .   1   .   1   41   41   ARG   H     H   1    9.024     0.020   .   1   .   .   .   .   .   41   ARG   H     .   52103   1
      186   .   1   .   1   41   41   ARG   HA    H   1    4.164     0.020   .   1   .   .   .   .   .   41   ARG   HA    .   52103   1
      187   .   1   .   1   41   41   ARG   CA    C   13   59.722    0.3     .   1   .   .   .   .   .   41   ARG   CA    .   52103   1
      188   .   1   .   1   41   41   ARG   N     N   15   120.479   0.3     .   1   .   .   .   .   .   41   ARG   N     .   52103   1
      189   .   1   .   1   42   42   SER   H     H   1    8.079     0.020   .   1   .   .   .   .   .   42   SER   H     .   52103   1
      190   .   1   .   1   42   42   SER   HA    H   1    4.297     0.020   .   1   .   .   .   .   .   42   SER   HA    .   52103   1
      191   .   1   .   1   42   42   SER   CA    C   13   61.723    0.3     .   1   .   .   .   .   .   42   SER   CA    .   52103   1
      192   .   1   .   1   42   42   SER   N     N   15   116.872   0.3     .   1   .   .   .   .   .   42   SER   N     .   52103   1
      193   .   1   .   1   43   43   TYR   H     H   1    7.908     0.020   .   1   .   .   .   .   .   43   TYR   H     .   52103   1
      194   .   1   .   1   43   43   TYR   HA    H   1    4.054     0.020   .   1   .   .   .   .   .   43   TYR   HA    .   52103   1
      195   .   1   .   1   43   43   TYR   CA    C   13   61.316    0.3     .   1   .   .   .   .   .   43   TYR   CA    .   52103   1
      196   .   1   .   1   43   43   TYR   N     N   15   123.464   0.3     .   1   .   .   .   .   .   43   TYR   N     .   52103   1
      197   .   1   .   1   44   44   PHE   H     H   1    8.279     0.020   .   1   .   .   .   .   .   44   PHE   H     .   52103   1
      198   .   1   .   1   44   44   PHE   HA    H   1    4.219     0.020   .   1   .   .   .   .   .   44   PHE   HA    .   52103   1
      199   .   1   .   1   44   44   PHE   CA    C   13   62.364    0.3     .   1   .   .   .   .   .   44   PHE   CA    .   52103   1
      200   .   1   .   1   44   44   PHE   N     N   15   116.929   0.3     .   1   .   .   .   .   .   44   PHE   N     .   52103   1
      201   .   1   .   1   45   45   ALA   H     H   1    8.599     0.020   .   1   .   .   .   .   .   45   ALA   H     .   52103   1
      202   .   1   .   1   45   45   ALA   HA    H   1    3.520     0.020   .   1   .   .   .   .   .   45   ALA   HA    .   52103   1
      203   .   1   .   1   45   45   ALA   CA    C   13   55.480    0.3     .   1   .   .   .   .   .   45   ALA   CA    .   52103   1
      204   .   1   .   1   45   45   ALA   N     N   15   126.265   0.3     .   1   .   .   .   .   .   45   ALA   N     .   52103   1
      205   .   1   .   1   46   46   ASP   H     H   1    7.943     0.020   .   1   .   .   .   .   .   46   ASP   H     .   52103   1
      206   .   1   .   1   46   46   ASP   HA    H   1    4.443     0.020   .   1   .   .   .   .   .   46   ASP   HA    .   52103   1
      207   .   1   .   1   46   46   ASP   CA    C   13   56.712    0.3     .   1   .   .   .   .   .   46   ASP   CA    .   52103   1
      208   .   1   .   1   46   46   ASP   N     N   15   120.168   0.3     .   1   .   .   .   .   .   46   ASP   N     .   52103   1
      209   .   1   .   1   47   47   LYS   H     H   1    7.212     0.020   .   1   .   .   .   .   .   47   LYS   H     .   52103   1
      210   .   1   .   1   47   47   LYS   HA    H   1    4.404     0.020   .   1   .   .   .   .   .   47   LYS   HA    .   52103   1
      211   .   1   .   1   47   47   LYS   CA    C   13   55.776    0.3     .   1   .   .   .   .   .   47   LYS   CA    .   52103   1
      212   .   1   .   1   47   47   LYS   N     N   15   116.578   0.3     .   1   .   .   .   .   .   47   LYS   N     .   52103   1
      213   .   1   .   1   48   48   GLY   H     H   1    7.867     0.020   .   1   .   .   .   .   .   48   GLY   H     .   52103   1
      214   .   1   .   1   48   48   GLY   HA2   H   1    4.159     0.020   .   2   .   .   .   .   .   48   GLY   HA2   .   52103   1
      215   .   1   .   1   48   48   GLY   HA3   H   1    3.660     0.020   .   2   .   .   .   .   .   48   GLY   HA3   .   52103   1
      216   .   1   .   1   48   48   GLY   CA    C   13   45.333    0.3     .   1   .   .   .   .   .   48   GLY   CA    .   52103   1
      217   .   1   .   1   48   48   GLY   N     N   15   106.918   0.3     .   1   .   .   .   .   .   48   GLY   N     .   52103   1
      218   .   1   .   1   49   49   LEU   H     H   1    7.783     0.020   .   1   .   .   .   .   .   49   LEU   H     .   52103   1
      219   .   1   .   1   49   49   LEU   HA    H   1    4.627     0.020   .   1   .   .   .   .   .   49   LEU   HA    .   52103   1
      220   .   1   .   1   49   49   LEU   CA    C   13   52.988    0.3     .   1   .   .   .   .   .   49   LEU   CA    .   52103   1
      221   .   1   .   1   49   49   LEU   N     N   15   121.272   0.3     .   1   .   .   .   .   .   49   LEU   N     .   52103   1
      222   .   1   .   1   50   50   HIS   H     H   1    8.976     0.020   .   1   .   .   .   .   .   50   HIS   H     .   52103   1
      223   .   1   .   1   50   50   HIS   HA    H   1    4.455     0.020   .   1   .   .   .   .   .   50   HIS   HA    .   52103   1
      224   .   1   .   1   50   50   HIS   CA    C   13   58.149    0.3     .   1   .   .   .   .   .   50   HIS   CA    .   52103   1
      225   .   1   .   1   50   50   HIS   N     N   15   121.130   0.3     .   1   .   .   .   .   .   50   HIS   N     .   52103   1
      226   .   1   .   1   51   51   SER   H     H   1    7.731     0.020   .   1   .   .   .   .   .   51   SER   H     .   52103   1
      227   .   1   .   1   51   51   SER   HA    H   1    4.829     0.020   .   1   .   .   .   .   .   51   SER   HA    .   52103   1
      228   .   1   .   1   51   51   SER   CA    C   13   56.408    0.3     .   1   .   .   .   .   .   51   SER   CA    .   52103   1
      229   .   1   .   1   51   51   SER   N     N   15   112.359   0.3     .   1   .   .   .   .   .   51   SER   N     .   52103   1
      230   .   1   .   1   52   52   ILE   H     H   1    8.970     0.020   .   1   .   .   .   .   .   52   ILE   H     .   52103   1
      231   .   1   .   1   52   52   ILE   HA    H   1    3.762     0.020   .   1   .   .   .   .   .   52   ILE   HA    .   52103   1
      232   .   1   .   1   52   52   ILE   CA    C   13   63.611    0.3     .   1   .   .   .   .   .   52   ILE   CA    .   52103   1
      233   .   1   .   1   52   52   ILE   N     N   15   122.531   0.3     .   1   .   .   .   .   .   52   ILE   N     .   52103   1
      234   .   1   .   1   53   53   LYS   H     H   1    8.159     0.020   .   1   .   .   .   .   .   53   LYS   H     .   52103   1
      235   .   1   .   1   53   53   LYS   HA    H   1    3.864     0.020   .   1   .   .   .   .   .   53   LYS   HA    .   52103   1
      236   .   1   .   1   53   53   LYS   CA    C   13   59.557    0.3     .   1   .   .   .   .   .   53   LYS   CA    .   52103   1
      237   .   1   .   1   53   53   LYS   N     N   15   120.053   0.3     .   1   .   .   .   .   .   53   LYS   N     .   52103   1
      238   .   1   .   1   54   54   ASP   H     H   1    7.752     0.020   .   1   .   .   .   .   .   54   ASP   H     .   52103   1
      239   .   1   .   1   54   54   ASP   HA    H   1    4.373     0.020   .   1   .   .   .   .   .   54   ASP   HA    .   52103   1
      240   .   1   .   1   54   54   ASP   CA    C   13   57.208    0.3     .   1   .   .   .   .   .   54   ASP   CA    .   52103   1
      241   .   1   .   1   54   54   ASP   N     N   15   118.669   0.3     .   1   .   .   .   .   .   54   ASP   N     .   52103   1
      242   .   1   .   1   55   55   ILE   H     H   1    7.861     0.020   .   1   .   .   .   .   .   55   ILE   H     .   52103   1
      243   .   1   .   1   55   55   ILE   HA    H   1    3.414     0.020   .   1   .   .   .   .   .   55   ILE   HA    .   52103   1
      244   .   1   .   1   55   55   ILE   CA    C   13   66.025    0.3     .   1   .   .   .   .   .   55   ILE   CA    .   52103   1
      245   .   1   .   1   55   55   ILE   N     N   15   122.233   0.3     .   1   .   .   .   .   .   55   ILE   N     .   52103   1
      246   .   1   .   1   56   56   ILE   H     H   1    8.053     0.020   .   1   .   .   .   .   .   56   ILE   H     .   52103   1
      247   .   1   .   1   56   56   ILE   HA    H   1    3.178     0.020   .   1   .   .   .   .   .   56   ILE   HA    .   52103   1
      248   .   1   .   1   56   56   ILE   N     N   15   118.188   0.3     .   1   .   .   .   .   .   56   ILE   N     .   52103   1
      249   .   1   .   1   57   57   ASN   H     H   1    8.318     0.020   .   1   .   .   .   .   .   57   ASN   H     .   52103   1
      250   .   1   .   1   57   57   ASN   HA    H   1    4.404     0.020   .   1   .   .   .   .   .   57   ASN   HA    .   52103   1
      251   .   1   .   1   57   57   ASN   CA    C   13   55.982    0.3     .   1   .   .   .   .   .   57   ASN   CA    .   52103   1
      252   .   1   .   1   57   57   ASN   N     N   15   116.066   0.3     .   1   .   .   .   .   .   57   ASN   N     .   52103   1
      253   .   1   .   1   58   58   LYS   H     H   1    7.921     0.020   .   1   .   .   .   .   .   58   LYS   H     .   52103   1
      254   .   1   .   1   58   58   LYS   HA    H   1    4.135     0.020   .   1   .   .   .   .   .   58   LYS   HA    .   52103   1
      255   .   1   .   1   58   58   LYS   CA    C   13   57.849    0.3     .   1   .   .   .   .   .   58   LYS   CA    .   52103   1
      256   .   1   .   1   58   58   LYS   N     N   15   122.644   0.3     .   1   .   .   .   .   .   58   LYS   N     .   52103   1
      257   .   1   .   1   59   59   ALA   H     H   1    7.440     0.020   .   1   .   .   .   .   .   59   ALA   H     .   52103   1
      258   .   1   .   1   59   59   ALA   HA    H   1    3.361     0.020   .   1   .   .   .   .   .   59   ALA   HA    .   52103   1
      259   .   1   .   1   59   59   ALA   CA    C   13   55.798    0.3     .   1   .   .   .   .   .   59   ALA   CA    .   52103   1
      260   .   1   .   1   59   59   ALA   N     N   15   121.314   0.3     .   1   .   .   .   .   .   59   ALA   N     .   52103   1
      261   .   1   .   1   60   60   LYS   H     H   1    8.155     0.020   .   1   .   .   .   .   .   60   LYS   H     .   52103   1
      262   .   1   .   1   60   60   LYS   HA    H   1    4.269     0.020   .   1   .   .   .   .   .   60   LYS   HA    .   52103   1
      263   .   1   .   1   60   60   LYS   CA    C   13   59.076    0.3     .   1   .   .   .   .   .   60   LYS   CA    .   52103   1
      264   .   1   .   1   60   60   LYS   N     N   15   117.594   0.3     .   1   .   .   .   .   .   60   LYS   N     .   52103   1
      265   .   1   .   1   61   61   GLN   H     H   1    8.558     0.020   .   1   .   .   .   .   .   61   GLN   H     .   52103   1
      266   .   1   .   1   61   61   GLN   HA    H   1    4.028     0.020   .   1   .   .   .   .   .   61   GLN   HA    .   52103   1
      267   .   1   .   1   61   61   GLN   C     C   13   177.776   0.3     .   1   .   .   .   .   .   61   GLN   C     .   52103   1
      268   .   1   .   1   61   61   GLN   CA    C   13   58.720    0.3     .   1   .   .   .   .   .   61   GLN   CA    .   52103   1
      269   .   1   .   1   61   61   GLN   N     N   15   122.177   0.3     .   1   .   .   .   .   .   61   GLN   N     .   52103   1
      270   .   1   .   1   62   62   ASP   H     H   1    8.090     0.020   .   1   .   .   .   .   .   62   ASP   H     .   52103   1
      271   .   1   .   1   62   62   ASP   HA    H   1    4.828     0.020   .   1   .   .   .   .   .   62   ASP   HA    .   52103   1
      272   .   1   .   1   62   62   ASP   CA    C   13   54.869    0.3     .   1   .   .   .   .   .   62   ASP   CA    .   52103   1
      273   .   1   .   1   62   62   ASP   N     N   15   118.541   0.3     .   1   .   .   .   .   .   62   ASP   N     .   52103   1
      274   .   1   .   1   63   63   GLY   H     H   1    7.718     0.020   .   1   .   .   .   .   .   63   GLY   H     .   52103   1
      275   .   1   .   1   63   63   GLY   HA2   H   1    4.027     0.020   .   2   .   .   .   .   .   63   GLY   HA2   .   52103   1
      276   .   1   .   1   63   63   GLY   HA3   H   1    3.656     0.020   .   2   .   .   .   .   .   63   GLY   HA3   .   52103   1
      277   .   1   .   1   63   63   GLY   CA    C   13   45.807    0.3     .   1   .   .   .   .   .   63   GLY   CA    .   52103   1
      278   .   1   .   1   63   63   GLY   N     N   15   105.748   0.3     .   1   .   .   .   .   .   63   GLY   N     .   52103   1
      279   .   1   .   1   64   64   PHE   H     H   1    8.135     0.020   .   1   .   .   .   .   .   64   PHE   H     .   52103   1
      280   .   1   .   1   64   64   PHE   HA    H   1    4.505     0.020   .   1   .   .   .   .   .   64   PHE   HA    .   52103   1
      281   .   1   .   1   64   64   PHE   CA    C   13   58.446    0.3     .   1   .   .   .   .   .   64   PHE   CA    .   52103   1
      282   .   1   .   1   64   64   PHE   N     N   15   119.799   0.3     .   1   .   .   .   .   .   64   PHE   N     .   52103   1
      283   .   1   .   1   65   65   ASP   H     H   1    8.850     0.020   .   1   .   .   .   .   .   65   ASP   H     .   52103   1
      284   .   1   .   1   65   65   ASP   HA    H   1    4.678     0.020   .   1   .   .   .   .   .   65   ASP   HA    .   52103   1
      285   .   1   .   1   65   65   ASP   CA    C   13   53.962    0.3     .   1   .   .   .   .   .   65   ASP   CA    .   52103   1
      286   .   1   .   1   65   65   ASP   N     N   15   120.805   0.3     .   1   .   .   .   .   .   65   ASP   N     .   52103   1
      287   .   1   .   1   66   66   VAL   H     H   1    8.545     0.020   .   1   .   .   .   .   .   66   VAL   H     .   52103   1
      288   .   1   .   1   66   66   VAL   HA    H   1    4.674     0.020   .   1   .   .   .   .   .   66   VAL   HA    .   52103   1
      289   .   1   .   1   66   66   VAL   C     C   13   177.225   0.3     .   1   .   .   .   .   .   66   VAL   C     .   52103   1
      290   .   1   .   1   66   66   VAL   CA    C   13   59.723    0.3     .   1   .   .   .   .   .   66   VAL   CA    .   52103   1
      291   .   1   .   1   66   66   VAL   N     N   15   119.096   0.3     .   1   .   .   .   .   .   66   VAL   N     .   52103   1
      292   .   1   .   1   67   67   SER   H     H   1    8.616     0.020   .   1   .   .   .   .   .   67   SER   H     .   52103   1
      293   .   1   .   1   67   67   SER   HA    H   1    4.108     0.020   .   1   .   .   .   .   .   67   SER   HA    .   52103   1
      294   .   1   .   1   67   67   SER   C     C   13   176.893   0.3     .   1   .   .   .   .   .   67   SER   C     .   52103   1
      295   .   1   .   1   67   67   SER   CA    C   13   62.401    0.3     .   1   .   .   .   .   .   67   SER   CA    .   52103   1
      296   .   1   .   1   67   67   SER   N     N   15   121.366   0.3     .   1   .   .   .   .   .   67   SER   N     .   52103   1
      297   .   1   .   1   68   68   LYS   H     H   1    8.244     0.020   .   1   .   .   .   .   .   68   LYS   H     .   52103   1
      298   .   1   .   1   68   68   LYS   HA    H   1    4.057     0.020   .   1   .   .   .   .   .   68   LYS   HA    .   52103   1
      299   .   1   .   1   68   68   LYS   C     C   13   176.645   0.3     .   1   .   .   .   .   .   68   LYS   C     .   52103   1
      300   .   1   .   1   68   68   LYS   CA    C   13   57.840    0.3     .   1   .   .   .   .   .   68   LYS   CA    .   52103   1
      301   .   1   .   1   68   68   LYS   N     N   15   120.182   0.3     .   1   .   .   .   .   .   68   LYS   N     .   52103   1
      302   .   1   .   1   69   69   TYR   H     H   1    7.538     0.020   .   1   .   .   .   .   .   69   TYR   H     .   52103   1
      303   .   1   .   1   69   69   TYR   HA    H   1    4.675     0.020   .   1   .   .   .   .   .   69   TYR   HA    .   52103   1
      304   .   1   .   1   69   69   TYR   C     C   13   176.319   0.3     .   1   .   .   .   .   .   69   TYR   C     .   52103   1
      305   .   1   .   1   69   69   TYR   CA    C   13   56.307    0.3     .   1   .   .   .   .   .   69   TYR   CA    .   52103   1
      306   .   1   .   1   69   69   TYR   N     N   15   117.146   0.3     .   1   .   .   .   .   .   69   TYR   N     .   52103   1
      307   .   1   .   1   70   70   GLU   H     H   1    7.439     0.020   .   1   .   .   .   .   .   70   GLU   H     .   52103   1
      308   .   1   .   1   70   70   GLU   HA    H   1    4.113     0.020   .   1   .   .   .   .   .   70   GLU   HA    .   52103   1
      309   .   1   .   1   70   70   GLU   C     C   13   176.052   0.3     .   1   .   .   .   .   .   70   GLU   C     .   52103   1
      310   .   1   .   1   70   70   GLU   CA    C   13   57.858    0.3     .   1   .   .   .   .   .   70   GLU   CA    .   52103   1
      311   .   1   .   1   70   70   GLU   N     N   15   119.102   0.3     .   1   .   .   .   .   .   70   GLU   N     .   52103   1
      312   .   1   .   1   71   71   HIS   H     H   1    7.431     0.020   .   1   .   .   .   .   .   71   HIS   H     .   52103   1
      313   .   1   .   1   71   71   HIS   HA    H   1    4.680     0.020   .   1   .   .   .   .   .   71   HIS   HA    .   52103   1
      314   .   1   .   1   71   71   HIS   C     C   13   176.053   0.3     .   1   .   .   .   .   .   71   HIS   C     .   52103   1
      315   .   1   .   1   71   71   HIS   CA    C   13   42.505    0.3     .   1   .   .   .   .   .   71   HIS   CA    .   52103   1
      316   .   1   .   1   71   71   HIS   N     N   15   118.042   0.3     .   1   .   .   .   .   .   71   HIS   N     .   52103   1
      317   .   1   .   1   72   72   VAL   H     H   1    7.679     0.020   .   1   .   .   .   .   .   72   VAL   H     .   52103   1
      318   .   1   .   1   72   72   VAL   HA    H   1    3.999     0.020   .   1   .   .   .   .   .   72   VAL   HA    .   52103   1
      319   .   1   .   1   72   72   VAL   CA    C   13   62.844    0.3     .   1   .   .   .   .   .   72   VAL   CA    .   52103   1
      320   .   1   .   1   72   72   VAL   N     N   15   121.639   0.3     .   1   .   .   .   .   .   72   VAL   N     .   52103   1
      321   .   1   .   1   73   73   LYS   H     H   1    7.895     0.020   .   1   .   .   .   .   .   73   LYS   H     .   52103   1
      322   .   1   .   1   73   73   LYS   HA    H   1    4.162     0.020   .   1   .   .   .   .   .   73   LYS   HA    .   52103   1
      323   .   1   .   1   73   73   LYS   C     C   13   181.110   0.3     .   1   .   .   .   .   .   73   LYS   C     .   52103   1
      324   .   1   .   1   73   73   LYS   CA    C   13   57.638    0.3     .   1   .   .   .   .   .   73   LYS   CA    .   52103   1
      325   .   1   .   1   73   73   LYS   N     N   15   130.493   0.3     .   1   .   .   .   .   .   73   LYS   N     .   52103   1
   stop_
save_