data_15104

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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             15104
   _Entry.Title                         
;
Structure of NOWA cysteine rich domain 8
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2007-01-22
   _Entry.Accession_date                 2007-01-22
   _Entry.Last_release_date              2007-10-17
   _Entry.Original_release_date          2007-10-17
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.1.61
   _Entry.Original_NMR_STAR_version      .
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _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.Entry_ID

      1 S. Meier     S. .  . 15104 
      2 P. Jensen    P. R. . 15104 
      3 P. Adamczyk  P. .  . 15104 
      4 H. Bachinger H. P. . 15104 
      5 T. Holstein  T. W. . 15104 
      6 J. Engel     J. .  . 15104 
      7 S. Ozbek     S. .  . 15104 
      8 S. Grzesiek  S. .  . 15104 

   stop_

   loop_
      _Struct_keywords.Keywords
      _Struct_keywords.Text
      _Struct_keywords.Entry_ID

      'cysteine rich'   'cysteine rich'   15104 
      'disulfide bonds' 'disulfide bonds' 15104 
      'rich in turns'   'rich in turns'   15104 

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts 1 15104 

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '15N chemical shifts' 26 15104 
      '1H chemical shifts'  26 15104 

   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 . . 2007-10-17 2007-01-22 original author . 15104 

   stop_

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

      BMRB 15103 'NW domain 6'                15104 
      PDB  2NX7   'BMRB Entry Tracking System' 15104 

   stop_

save_


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

save_citations
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citations
   _Citation.Entry_ID                     15104
   _Citation.ID                           1
   _Citation.Class                       'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    17362991
   _Citation.Full_citation                .
   _Citation.Title                       'Sequence-structure and structure-function analysis in cysteine-rich domains forming the ultrastable nematocyst wall'
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev              'J. Mol. Biol.'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               368
   _Citation.Journal_issue                3
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  0353
   _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                   718
   _Citation.Page_last                    728
   _Citation.Year                         2007
   _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.Entry_ID
      _Citation_author.Citation_ID

      1 S. Meier     S. .  . 15104 1 
      2 P. Jensen    P. R. . 15104 1 
      3 P. Adamczyk  P. .  . 15104 1 
      4 H. Bachinger H. P. . 15104 1 
      5 T. Holstein  T. W. . 15104 1 
      6 J. Engel     J. .  . 15104 1 
      7 S. Oezbek    S. .  . 15104 1 
      8 S. Grzesiek  S. .  . 15104 1 

   stop_

save_


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

save_assembly
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly
   _Assembly.Entry_ID                          15104
   _Assembly.ID                                1
   _Assembly.Name                             'NW domain 8'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              1
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

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

      1 NW8 1 $Nematocyst_outer_wall_antigen A . yes native no no . . . 15104 1 

   stop_

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

      1 disulfide single . 1 . 1 CYS  7  7 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 15104 1 
      2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 15104 1 
      3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 15104 1 

   stop_

save_


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

save_Nematocyst_outer_wall_antigen
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      Nematocyst_outer_wall_antigen
   _Entity.Entry_ID                          15104
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              Nematocyst_outer_wall_antigen
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 A
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code      
;
GSAQNPCSLQQPGCSSACAP
ACRLSCCSLG
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _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                30
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'all disulfide bound'
   _Entity.Src_method                        man
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                         'domain 8'
   _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        2015-11-26

   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 2NX7         . "Structure Of Nowa Cysteine Rich Domain 8"                        . . . . . 93.33  28 100.00 100.00 3.50e-08 . . . . 15104 1 
      2 no GB  AAN52336     . "nematocyst outer wall antigen precursor [Hydra vulgaris]"        . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1 
      3 no REF NP_001274304 . "uncharacterized protein LOC100207983 precursor [Hydra vulgaris]" . . . . . 93.33 774 100.00 100.00 8.92e-08 . . . . 15104 1 

   stop_

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

      'Nematocyst outer wall antigen' RCSB_NAME   15104 1 
       Signal                         SWS-KEYWORD 15104 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

       1 718 GLY . 15104 1 
       2 719 SER . 15104 1 
       3 720 ALA . 15104 1 
       4 721 GLN . 15104 1 
       5 722 ASN . 15104 1 
       6 723 PRO . 15104 1 
       7 724 CYS . 15104 1 
       8 725 SER . 15104 1 
       9 726 LEU . 15104 1 
      10 727 GLN . 15104 1 
      11 728 GLN . 15104 1 
      12 729 PRO . 15104 1 
      13 730 GLY . 15104 1 
      14 731 CYS . 15104 1 
      15 732 SER . 15104 1 
      16 733 SER . 15104 1 
      17 734 ALA . 15104 1 
      18 735 CYS . 15104 1 
      19 736 ALA . 15104 1 
      20 737 PRO . 15104 1 
      21 738 ALA . 15104 1 
      22 739 CYS . 15104 1 
      23 740 ARG . 15104 1 
      24 741 LEU . 15104 1 
      25 742 SER . 15104 1 
      26 743 CYS . 15104 1 
      27 744 CYS . 15104 1 
      28 745 SER . 15104 1 
      29 746 LEU . 15104 1 
      30 747 GLY . 15104 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

      . GLY  1  1 15104 1 
      . SER  2  2 15104 1 
      . ALA  3  3 15104 1 
      . GLN  4  4 15104 1 
      . ASN  5  5 15104 1 
      . PRO  6  6 15104 1 
      . CYS  7  7 15104 1 
      . SER  8  8 15104 1 
      . LEU  9  9 15104 1 
      . GLN 10 10 15104 1 
      . GLN 11 11 15104 1 
      . PRO 12 12 15104 1 
      . GLY 13 13 15104 1 
      . CYS 14 14 15104 1 
      . SER 15 15 15104 1 
      . SER 16 16 15104 1 
      . ALA 17 17 15104 1 
      . CYS 18 18 15104 1 
      . ALA 19 19 15104 1 
      . PRO 20 20 15104 1 
      . ALA 21 21 15104 1 
      . CYS 22 22 15104 1 
      . ARG 23 23 15104 1 
      . LEU 24 24 15104 1 
      . SER 25 25 15104 1 
      . CYS 26 26 15104 1 
      . CYS 27 27 15104 1 
      . SER 28 28 15104 1 
      . LEU 29 29 15104 1 
      . GLY 30 30 15104 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       15104
   _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.Subvariant
      _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.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1 1 $Nematocyst_outer_wall_antigen . 6087 organism . 'Hydra attenuata' 'Hydra vulgaris' . . Eukaryota Metazoa Hydra vulgaris . . . . . . . . . . . . . . . . NOWA . . . . 15104 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       15104
   _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_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _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.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1 1 $Nematocyst_outer_wall_antigen . 'recombinant technology' 'Escherichia coli' bacteria . . . . BL21(DE3) . . . . . . . . . . . . . . . pGEV2 . . . . . . 15104 1 

   stop_

save_


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

save_sample
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample
   _Sample.Entry_ID                         15104
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                         '0.5 mM peptide, pH 5.5, 95% H2O, 5% D2O'
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '95 % H2O, 5% 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 'Nematocyst outer wall antigen NW8' '[U-100% 15N]'      . . 1 $Nematocyst_outer_wall_antigen . . 0.5 . . mM . . . . 15104 1 
      2  D2O                                 [U-2H]             . .  .  .                             . . 5   . . %  . . . . 15104 1 
      3 'potassium phosphate'               'natural abundance' . .  .  .                             . . 5   . . mM . . . . 15104 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       15104
   _Sample_condition_list.ID             1
   _Sample_condition_list.Details        .

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

      'ionic strength'  20   . mM  15104 1 
       pH                5.5 . pH  15104 1 
       pressure          1   . atm 15104 1 
       temperature     288   . K   15104 1 

   stop_

save_


############################
#  Computer software used  #
############################

save_CNS
   _Software.Sf_category    software
   _Software.Sf_framecode   CNS
   _Software.Entry_ID       15104
   _Software.ID             1
   _Software.Name           CNS
   _Software.Version        1.0
   _Software.Details        .

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

      'Brunger A. T. et al' . . 15104 1 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      refinement 15104 1 

   stop_

save_


save_NMRPipe
   _Software.Sf_category    software
   _Software.Sf_framecode   NMRPipe
   _Software.Entry_ID       15104
   _Software.ID             2
   _Software.Name           NMRPipe
   _Software.Version        2.1
   _Software.Details        .

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

      'Delaglio et al' . . 15104 2 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      processing 15104 2 

   stop_

save_


save_XWINNMR
   _Software.Sf_category    software
   _Software.Sf_framecode   XWINNMR
   _Software.Entry_ID       15104
   _Software.ID             3
   _Software.Name           xwinnmr
   _Software.Version        3.5
   _Software.Details        .

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

      BRUKER . . 15104 3 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      collection 15104 3 

   stop_

save_


save_Pipp
   _Software.Sf_category    software
   _Software.Sf_framecode   Pipp
   _Software.Entry_ID       15104
   _Software.ID             4
   _Software.Name           PIPP
   _Software.Version        4.3.2
   _Software.Details        .

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

      'Garrett D. et al' . . 15104 4 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'data analysis' 15104 4 

   stop_

save_


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

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_1
   _NMR_spectrometer.Entry_ID         15104
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DRX
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   800

save_


save_spectrometer_2
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_2
   _NMR_spectrometer.Entry_ID         15104
   _NMR_spectrometer.ID               2
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DRX
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600

save_


save_600
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   600
   _NMR_spectrometer_list.Entry_ID       15104
   _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 spectrometer_1 Bruker DRX . 800 . . . 15104 1 
      2 spectrometer_2 Bruker DRX . 600 . . . 15104 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       15104
   _Experiment_list.ID             1
   _Experiment_list.Details       '800 Mhz with TCI probe'

   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 NOESY'               no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 
      2 '2D TOCSY'               no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 
      3 '3D 15N-separated ROESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 
      4 '15N HSQC'               no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15104 1 

   stop_

save_


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

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

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

save_chemical_shift_reference_1
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chemical_shift_reference_1
   _Chem_shift_reference.Entry_ID       15104
   _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.Indirect_shift_ratio_cit_ID
      _Chem_shift_ref.Indirect_shift_ratio_cit_label
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Correction_val_cit_ID
      _Chem_shift_ref.Correction_val_cit_label
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      H  1 water protons . . . . ppm 4.773 internal direct   1.000000000 . . . . . . . . . 15104 1 
      N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 15104 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_chem_shift_list_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chem_shift_list_1
   _Assigned_chem_shift_list.Entry_ID                      15104
   _Assigned_chem_shift_list.ID                            1
   _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   $chemical_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 NOESY'               . . . 15104 1 
      2 '2D TOCSY'               . . . 15104 1 
      3 '3D 15N-separated ROESY' . . . 15104 1 
      4 '15N HSQC'               . . . 15104 1 

   stop_

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

       1 . 1 1  2  2 SER H H  1   8.77 0.05 . 1 . . . . 719 SER HN . 15104 1 
       2 . 1 1  2  2 SER N N 15 115.88 0.05 . 1 . . . . 719 SER N  . 15104 1 
       3 . 1 1  3  3 ALA H H  1   8.64 0.05 . 1 . . . . 720 ALA HN . 15104 1 
       4 . 1 1  3  3 ALA N N 15 126.19 0.05 . 1 . . . . 720 ALA N  . 15104 1 
       5 . 1 1  4  4 GLN H H  1   8.50 0.05 . 1 . . . . 721 GLN HN . 15104 1 
       6 . 1 1  4  4 GLN N N 15 120.23 0.05 . 1 . . . . 721 GLN N  . 15104 1 
       7 . 1 1  5  5 ASN H H  1   8.70 0.05 . 1 . . . . 722 ASN HN . 15104 1 
       8 . 1 1  5  5 ASN N N 15 120.40 0.05 . 1 . . . . 722 ASN N  . 15104 1 
       9 . 1 1  7  7 CYS H H  1   7.64 0.05 . 1 . . . . 724 CYS HN . 15104 1 
      10 . 1 1  7  7 CYS N N 15 115.60 0.05 . 1 . . . . 724 CYS N  . 15104 1 
      11 . 1 1  8  8 SER H H  1   8.57 0.05 . 1 . . . . 725 SER HN . 15104 1 
      12 . 1 1  8  8 SER N N 15 113.80 0.05 . 1 . . . . 725 SER N  . 15104 1 
      13 . 1 1  9  9 LEU H H  1   7.69 0.05 . 1 . . . . 726 LEU HN . 15104 1 
      14 . 1 1  9  9 LEU N N 15 119.84 0.05 . 1 . . . . 726 LEU N  . 15104 1 
      15 . 1 1 10 10 GLN H H  1   7.87 0.05 . 1 . . . . 727 GLN HN . 15104 1 
      16 . 1 1 10 10 GLN N N 15 115.18 0.05 . 1 . . . . 727 GLN N  . 15104 1 
      17 . 1 1 11 11 GLN H H  1   7.85 0.05 . 1 . . . . 728 GLN HN . 15104 1 
      18 . 1 1 11 11 GLN N N 15 117.23 0.05 . 1 . . . . 728 GLN N  . 15104 1 
      19 . 1 1 13 13 GLY H H  1   8.74 0.05 . 1 . . . . 730 GLY HN . 15104 1 
      20 . 1 1 13 13 GLY N N 15 112.43 0.05 . 1 . . . . 730 GLY N  . 15104 1 
      21 . 1 1 14 14 CYS H H  1   8.17 0.05 . 1 . . . . 731 CYS HN . 15104 1 
      22 . 1 1 14 14 CYS N N 15 120.79 0.05 . 1 . . . . 731 CYS N  . 15104 1 
      23 . 1 1 15 15 SER H H  1   8.93 0.05 . 1 . . . . 732 SER HN . 15104 1 
      24 . 1 1 15 15 SER N N 15 122.78 0.05 . 1 . . . . 732 SER N  . 15104 1 
      25 . 1 1 16 16 SER H H  1   9.04 0.05 . 1 . . . . 733 SER HN . 15104 1 
      26 . 1 1 16 16 SER N N 15 123.38 0.05 . 1 . . . . 733 SER N  . 15104 1 
      27 . 1 1 17 17 ALA H H  1   8.48 0.05 . 1 . . . . 734 ALA HN . 15104 1 
      28 . 1 1 17 17 ALA N N 15 125.35 0.05 . 1 . . . . 734 ALA N  . 15104 1 
      29 . 1 1 18 18 CYS H H  1   7.81 0.05 . 1 . . . . 735 CYS HN . 15104 1 
      30 . 1 1 18 18 CYS N N 15 113.27 0.05 . 1 . . . . 735 CYS N  . 15104 1 
      31 . 1 1 19 19 ALA H H  1   7.88 0.05 . 1 . . . . 736 ALA HN . 15104 1 
      32 . 1 1 19 19 ALA N N 15 127.54 0.05 . 1 . . . . 736 ALA N  . 15104 1 
      33 . 1 1 21 21 ALA H H  1   8.92 0.05 . 1 . . . . 738 ALA HN . 15104 1 
      34 . 1 1 21 21 ALA N N 15 126.31 0.05 . 1 . . . . 738 ALA N  . 15104 1 
      35 . 1 1 22 22 CYS H H  1   8.81 0.05 . 1 . . . . 739 CYS HN . 15104 1 
      36 . 1 1 22 22 CYS N N 15 111.62 0.05 . 1 . . . . 739 CYS N  . 15104 1 
      37 . 1 1 23 23 ARG H H  1   9.26 0.05 . 1 . . . . 740 ARG HN . 15104 1 
      38 . 1 1 23 23 ARG N N 15 118.38 0.05 . 1 . . . . 740 ARG N  . 15104 1 
      39 . 1 1 24 24 LEU H H  1   9.02 0.05 . 1 . . . . 741 LEU HN . 15104 1 
      40 . 1 1 24 24 LEU N N 15 126.16 0.05 . 1 . . . . 741 LEU N  . 15104 1 
      41 . 1 1 25 25 SER H H  1   8.50 0.05 . 1 . . . . 742 SER HN . 15104 1 
      42 . 1 1 25 25 SER N N 15 111.58 0.05 . 1 . . . . 742 SER N  . 15104 1 
      43 . 1 1 26 26 CYS H H  1   7.23 0.05 . 1 . . . . 743 CYS HN . 15104 1 
      44 . 1 1 26 26 CYS N N 15 121.53 0.05 . 1 . . . . 743 CYS N  . 15104 1 
      45 . 1 1 27 27 CYS H H  1   8.71 0.05 . 1 . . . . 744 CYS HN . 15104 1 
      46 . 1 1 27 27 CYS N N 15 119.75 0.05 . 1 . . . . 744 CYS N  . 15104 1 
      47 . 1 1 28 28 SER H H  1   8.40 0.05 . 1 . . . . 745 SER HN . 15104 1 
      48 . 1 1 28 28 SER N N 15 113.86 0.05 . 1 . . . . 745 SER N  . 15104 1 
      49 . 1 1 29 29 LEU H H  1   7.68 0.05 . 1 . . . . 746 LEU HN . 15104 1 
      50 . 1 1 29 29 LEU N N 15 122.74 0.05 . 1 . . . . 746 LEU N  . 15104 1 
      51 . 1 1 30 30 GLY H H  1   7.97 0.05 . 1 . . . . 747 GLY HN . 15104 1 
      52 . 1 1 30 30 GLY N N 15 112.96 0.05 . 1 . . . . 747 GLY N  . 15104 1 

   stop_

save_