data_17547 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17547 _Entry.Title ; Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-23 _Entry.Accession_date 2011-03-23 _Entry.Last_release_date 2011-10-26 _Entry.Original_release_date 2011-10-26 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'novel antimicrobial peptide from seeds of Triticum kiharae Dorof. et Migusch' _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 Tamara Balashova . A. . 17547 2 Alexander Vassilevski . A. . 17547 3 Tatyana Odintsova . I. . 17547 4 Eugene Grishin . V. . 17547 5 Tsezi Egorov . A. . 17547 6 Alexander Arseniev . S. . 17547 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17547 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 17547 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17547 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 243 17547 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 . . 2011-10-26 2011-03-23 original author . 17547 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LB7 'BMRB Entry Tracking System' 17547 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 17547 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21704019 _Citation.Full_citation . _Citation.Title 'Solution structure of a defense peptide from wheat with a 10-cysteine motif.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 411 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 14 _Citation.Page_last 18 _Citation.Year 2011 _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 Peter Dubovskii . V. . 17547 1 2 Alexander Vassilevski . A. . 17547 1 3 Anna Slavokhotova . A. . 17547 1 4 Tatyana Odintsova . I. . 17547 1 5 Eugene Grishin . V. . 17547 1 6 Tsezi Egorov . A. . 17547 1 7 Alexander Arseniev . S. . 17547 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 17547 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19583772 _Citation.Full_citation . _Citation.Title 'A novel antifungal hevein-type peptide from Triticum kiharae seeds with a unique 10-cysteine motif' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4266 _Citation.Page_last 4275 _Citation.Year 2009 _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 Tatyana Odintsova . I. . 17547 2 2 Alexander Vassilevski . A. . 17547 2 3 Anna Slavokhotova . A. . 17547 2 4 Alexander Musolyamov . K. . 17547 2 5 Ekaterina Finkina . I. . 17547 2 6 Natalia Khadeeva . V. . 17547 2 7 Eugene Rogozhin . A. . 17547 2 8 Tatyana Korostyleva . V. . 17547 2 9 Vitalii Pukhalsky . A. . 17547 2 10 Eugene Grishin . V. . 17547 2 11 Tsezi Egorov . A. . 17547 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17547 _Assembly.ID 1 _Assembly.Name 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' _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 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' 1 $entity A . yes native no no . . . 17547 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 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . 17547 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 17547 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 44 44 SG . . . . . . . . . . 17547 1 4 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 17547 1 5 disulfide single . 1 . 1 CYS 37 37 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 17547 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17547 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hevein-type Antifungal Peptide with a Unique 10-Cysteine Motif' _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 ; AQRCGDQARGAKCPNCLCCG KYGFCGSGDAYCGAGSCQSQ CRGC ; _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 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4450.046 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LB7 . "Hevein-Type Antifungal Peptide With A Unique 10-Cysteine Motif" . . . . . 100.00 44 100.00 100.00 2.84e-19 . . . . 17547 1 2 no EMBL CCD30733 . "WAMP-1 [Triticum kiharae]" . . . . . 100.00 116 100.00 100.00 2.33e-21 . . . . 17547 1 3 no EMBL CCD30734 . "WAMP-2 [Triticum kiharae]" . . . . . 100.00 117 97.73 97.73 1.14e-20 . . . . 17547 1 4 no EMBL CCD30735 . "WAMP-1, antimicrobial peptide [Triticum kiharae]" . . . . . 100.00 116 100.00 100.00 2.33e-21 . . . . 17547 1 5 no EMBL CCD30736 . "WAMP-2, antimicrobial peptide [Triticum kiharae]" . . . . . 100.00 117 97.73 97.73 1.14e-20 . . . . 17547 1 6 no EMBL CCD30738 . "WAMP-4, antimicrobial peptide [Aegilops speltoides]" . . . . . 100.00 116 97.73 97.73 1.15e-20 . . . . 17547 1 7 no SP P85966 . "RecName: Full=Antimicrobial peptide 1b; Short=WAMP-1b; AltName: Full=Antimicrobial peptide H1; Short=Tk-AMP-H1; Contains: RecNa" . . . . . 100.00 45 100.00 100.00 2.49e-19 . . . . 17547 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 . ALA . 17547 1 2 . GLN . 17547 1 3 . ARG . 17547 1 4 . CYS . 17547 1 5 . GLY . 17547 1 6 . ASP . 17547 1 7 . GLN . 17547 1 8 . ALA . 17547 1 9 . ARG . 17547 1 10 . GLY . 17547 1 11 . ALA . 17547 1 12 . LYS . 17547 1 13 . CYS . 17547 1 14 . PRO . 17547 1 15 . ASN . 17547 1 16 . CYS . 17547 1 17 . LEU . 17547 1 18 . CYS . 17547 1 19 . CYS . 17547 1 20 . GLY . 17547 1 21 . LYS . 17547 1 22 . TYR . 17547 1 23 . GLY . 17547 1 24 . PHE . 17547 1 25 . CYS . 17547 1 26 . GLY . 17547 1 27 . SER . 17547 1 28 . GLY . 17547 1 29 . ASP . 17547 1 30 . ALA . 17547 1 31 . TYR . 17547 1 32 . CYS . 17547 1 33 . GLY . 17547 1 34 . ALA . 17547 1 35 . GLY . 17547 1 36 . SER . 17547 1 37 . CYS . 17547 1 38 . GLN . 17547 1 39 . SER . 17547 1 40 . GLN . 17547 1 41 . CYS . 17547 1 42 . ARG . 17547 1 43 . GLY . 17547 1 44 . CYS . 17547 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 17547 1 . GLN 2 2 17547 1 . ARG 3 3 17547 1 . CYS 4 4 17547 1 . GLY 5 5 17547 1 . ASP 6 6 17547 1 . GLN 7 7 17547 1 . ALA 8 8 17547 1 . ARG 9 9 17547 1 . GLY 10 10 17547 1 . ALA 11 11 17547 1 . LYS 12 12 17547 1 . CYS 13 13 17547 1 . PRO 14 14 17547 1 . ASN 15 15 17547 1 . CYS 16 16 17547 1 . LEU 17 17 17547 1 . CYS 18 18 17547 1 . CYS 19 19 17547 1 . GLY 20 20 17547 1 . LYS 21 21 17547 1 . TYR 22 22 17547 1 . GLY 23 23 17547 1 . PHE 24 24 17547 1 . CYS 25 25 17547 1 . GLY 26 26 17547 1 . SER 27 27 17547 1 . GLY 28 28 17547 1 . ASP 29 29 17547 1 . ALA 30 30 17547 1 . TYR 31 31 17547 1 . CYS 32 32 17547 1 . GLY 33 33 17547 1 . ALA 34 34 17547 1 . GLY 35 35 17547 1 . SER 36 36 17547 1 . CYS 37 37 17547 1 . GLN 38 38 17547 1 . SER 39 39 17547 1 . GLN 40 40 17547 1 . CYS 41 41 17547 1 . ARG 42 42 17547 1 . GLY 43 43 17547 1 . CYS 44 44 17547 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 17547 _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 $entity . 376535 organism . 'Triticum kiharae' wheat . . Eukaryota Viridiplantae Triticum kiharae 'Triticum kiharae Dorof. & Migush.' . . . . . . . . . . . . . . . Triticum . . . . 17547 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 17547 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32b . . . . . . 17547 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17547 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 6.0, TE=298' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 0.5 . . mM 0.05 . . . 17547 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17547 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17547 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17547 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 0.5 . . mM 0.05 . . . 17547 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 17547 2 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 17547 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 17547 1 pressure 1 . atm 17547 1 temperature 298 . K 17547 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17547 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 17547 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17547 1 processing 17547 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 17547 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 17547 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17547 2 'chemical shift calculation' 17547 2 'peak picking' 17547 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17547 _Software.ID 3 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17547 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17547 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 17547 _Software.ID 4 _Software.Name Molmol _Software.Version 2.1-2.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 17547 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID visualization 17547 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 17547 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance-1 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17547 _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 Avance-1 . 700 . . . 17547 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 17547 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 1 2 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17547 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 17547 _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 4.75 internal direct 1.0 . . . . . . . . . 17547 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 17547 _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 0.005 _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 XEASY _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 DQF-COSY' . . . 17547 1 3 '2D 1H-1H TOCSY' . . . 17547 1 5 '2D 1H-1H NOESY' . . . 17547 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.18949 0.00057 . 1 . . . A 1 ALA HA . 17547 1 2 . 1 1 1 1 ALA HB1 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB1 . 17547 1 3 . 1 1 1 1 ALA HB2 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB2 . 17547 1 4 . 1 1 1 1 ALA HB3 H 1 1.66749 0.00057 . 1 . . . A 1 ALA HB3 . 17547 1 5 . 1 1 2 2 GLN H H 1 9.15157 0.00500 . 1 . . . A 2 GLN H . 17547 1 6 . 1 1 2 2 GLN HA H 1 4.37384 0.00500 . 1 . . . A 2 GLN HA . 17547 1 7 . 1 1 2 2 GLN HB2 H 1 1.87349 0.00057 . 2 . . . A 2 GLN HB2 . 17547 1 8 . 1 1 2 2 GLN HB3 H 1 2.03849 0.00057 . 2 . . . A 2 GLN HB3 . 17547 1 9 . 1 1 2 2 GLN HG2 H 1 2.39149 0.00057 . 2 . . . A 2 GLN HG2 . 17547 1 10 . 1 1 2 2 GLN HG3 H 1 2.53149 0.00057 . 2 . . . A 2 GLN HG3 . 17547 1 11 . 1 1 2 2 GLN HE21 H 1 7.55349 0.00057 . 2 . . . A 2 GLN HE21 . 17547 1 12 . 1 1 2 2 GLN HE22 H 1 6.90149 0.00057 . 2 . . . A 2 GLN HE22 . 17547 1 13 . 1 1 3 3 ARG H H 1 8.57848 0.00057 . 1 . . . A 3 ARG H . 17547 1 14 . 1 1 3 3 ARG HA H 1 4.93249 0.00057 . 1 . . . A 3 ARG HA . 17547 1 15 . 1 1 3 3 ARG HB2 H 1 1.64949 0.00057 . 2 . . . A 3 ARG HB2 . 17547 1 16 . 1 1 3 3 ARG HB3 H 1 1.74249 0.00057 . 2 . . . A 3 ARG HB3 . 17547 1 17 . 1 1 3 3 ARG HG2 H 1 1.42449 0.00057 . 2 . . . A 3 ARG HG2 . 17547 1 18 . 1 1 3 3 ARG HG3 H 1 1.42449 0.00057 . 2 . . . A 3 ARG HG3 . 17547 1 19 . 1 1 3 3 ARG HD2 H 1 2.76149 0.00057 . 2 . . . A 3 ARG HD2 . 17547 1 20 . 1 1 3 3 ARG HD3 H 1 3.03349 0.00057 . 2 . . . A 3 ARG HD3 . 17547 1 21 . 1 1 3 3 ARG HE H 1 6.48249 0.00057 . 1 . . . A 3 ARG HE . 17547 1 22 . 1 1 4 4 CYS H H 1 8.05614 0.00500 . 1 . . . A 4 CYS H . 17547 1 23 . 1 1 4 4 CYS HA H 1 4.71775 0.00500 . 1 . . . A 4 CYS HA . 17547 1 24 . 1 1 4 4 CYS HB2 H 1 2.87249 0.00057 . 2 . . . A 4 CYS HB2 . 17547 1 25 . 1 1 4 4 CYS HB3 H 1 3.01249 0.00057 . 2 . . . A 4 CYS HB3 . 17547 1 26 . 1 1 5 5 GLY H H 1 8.57148 0.00057 . 1 . . . A 5 GLY H . 17547 1 27 . 1 1 5 5 GLY HA2 H 1 3.69549 0.00057 . 2 . . . A 5 GLY HA2 . 17547 1 28 . 1 1 5 5 GLY HA3 H 1 3.74343 0.00057 . 2 . . . A 5 GLY HA3 . 17547 1 29 . 1 1 6 6 ASP H H 1 9.32477 0.00500 . 1 . . . A 6 ASP H . 17547 1 30 . 1 1 6 6 ASP HA H 1 4.32054 0.00500 . 1 . . . A 6 ASP HA . 17547 1 31 . 1 1 6 6 ASP HB2 H 1 2.82549 0.00057 . 2 . . . A 6 ASP HB2 . 17547 1 32 . 1 1 6 6 ASP HB3 H 1 2.86149 0.00057 . 2 . . . A 6 ASP HB3 . 17547 1 33 . 1 1 7 7 GLN H H 1 8.61642 0.00500 . 1 . . . A 7 GLN H . 17547 1 34 . 1 1 7 7 GLN HA H 1 4.30277 0.00500 . 1 . . . A 7 GLN HA . 17547 1 35 . 1 1 7 7 GLN HB2 H 1 2.08849 0.00057 . 2 . . . A 7 GLN HB2 . 17547 1 36 . 1 1 7 7 GLN HB3 H 1 2.19849 0.00057 . 2 . . . A 7 GLN HB3 . 17547 1 37 . 1 1 7 7 GLN HG2 H 1 2.49149 0.00057 . 2 . . . A 7 GLN HG2 . 17547 1 38 . 1 1 7 7 GLN HG3 H 1 2.63449 0.00057 . 2 . . . A 7 GLN HG3 . 17547 1 39 . 1 1 7 7 GLN HE21 H 1 7.48949 0.00057 . 2 . . . A 7 GLN HE21 . 17547 1 40 . 1 1 7 7 GLN HE22 H 1 6.60648 0.00057 . 2 . . . A 7 GLN HE22 . 17547 1 41 . 1 1 8 8 ALA H H 1 7.80397 0.00500 . 1 . . . A 8 ALA H . 17547 1 42 . 1 1 8 8 ALA HA H 1 4.59087 0.00500 . 1 . . . A 8 ALA HA . 17547 1 43 . 1 1 8 8 ALA HB1 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB1 . 17547 1 44 . 1 1 8 8 ALA HB2 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB2 . 17547 1 45 . 1 1 8 8 ALA HB3 H 1 0.97347 0.00057 . 1 . . . A 8 ALA HB3 . 17547 1 46 . 1 1 9 9 ARG H H 1 8.67743 0.00500 . 1 . . . A 9 ARG H . 17547 1 47 . 1 1 9 9 ARG HA H 1 3.95156 0.00500 . 1 . . . A 9 ARG HA . 17547 1 48 . 1 1 9 9 ARG HB2 H 1 1.83949 0.00057 . 2 . . . A 9 ARG HB2 . 17547 1 49 . 1 1 9 9 ARG HB3 H 1 2.04149 0.00057 . 2 . . . A 9 ARG HB3 . 17547 1 50 . 1 1 9 9 ARG HG2 H 1 1.58249 0.00057 . 2 . . . A 9 ARG HG2 . 17547 1 51 . 1 1 9 9 ARG HG3 H 1 1.58249 0.00057 . 2 . . . A 9 ARG HG3 . 17547 1 52 . 1 1 9 9 ARG HD2 H 1 3.20649 0.00057 . 2 . . . A 9 ARG HD2 . 17547 1 53 . 1 1 9 9 ARG HD3 H 1 3.20649 0.00057 . 2 . . . A 9 ARG HD3 . 17547 1 54 . 1 1 9 9 ARG HE H 1 7.17648 0.00057 . 1 . . . A 9 ARG HE . 17547 1 55 . 1 1 10 10 GLY H H 1 8.41901 0.00500 . 1 . . . A 10 GLY H . 17547 1 56 . 1 1 10 10 GLY HA2 H 1 4.06028 0.00500 . 2 . . . A 10 GLY HA2 . 17547 1 57 . 1 1 10 10 GLY HA3 H 1 3.47849 0.00057 . 2 . . . A 10 GLY HA3 . 17547 1 58 . 1 1 11 11 ALA H H 1 7.36749 0.00057 . 1 . . . A 11 ALA H . 17547 1 59 . 1 1 11 11 ALA HA H 1 4.18849 0.00057 . 1 . . . A 11 ALA HA . 17547 1 60 . 1 1 11 11 ALA HB1 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB1 . 17547 1 61 . 1 1 11 11 ALA HB2 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB2 . 17547 1 62 . 1 1 11 11 ALA HB3 H 1 1.45752 0.00057 . 1 . . . A 11 ALA HB3 . 17547 1 63 . 1 1 12 12 LYS H H 1 8.50426 0.00500 . 1 . . . A 12 LYS H . 17547 1 64 . 1 1 12 12 LYS HA H 1 4.41916 0.00500 . 1 . . . A 12 LYS HA . 17547 1 65 . 1 1 12 12 LYS HB2 H 1 1.72049 0.00057 . 2 . . . A 12 LYS HB2 . 17547 1 66 . 1 1 12 12 LYS HB3 H 1 1.84449 0.00057 . 2 . . . A 12 LYS HB3 . 17547 1 67 . 1 1 12 12 LYS HG2 H 1 1.59949 0.00057 . 2 . . . A 12 LYS HG2 . 17547 1 68 . 1 1 12 12 LYS HG3 H 1 1.59949 0.00057 . 2 . . . A 12 LYS HG3 . 17547 1 69 . 1 1 12 12 LYS HD2 H 1 1.42249 0.00057 . 2 . . . A 12 LYS HD2 . 17547 1 70 . 1 1 12 12 LYS HD3 H 1 1.42249 0.00057 . 2 . . . A 12 LYS HD3 . 17547 1 71 . 1 1 12 12 LYS HE2 H 1 3.03049 0.00057 . 2 . . . A 12 LYS HE2 . 17547 1 72 . 1 1 12 12 LYS HE3 H 1 3.03049 0.00057 . 2 . . . A 12 LYS HE3 . 17547 1 73 . 1 1 12 12 LYS HZ1 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ1 . 17547 1 74 . 1 1 12 12 LYS HZ2 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ2 . 17547 1 75 . 1 1 12 12 LYS HZ3 H 1 7.57149 0.00057 . 1 . . . A 12 LYS HZ3 . 17547 1 76 . 1 1 13 13 CYS H H 1 9.95449 0.00057 . 1 . . . A 13 CYS H . 17547 1 77 . 1 1 13 13 CYS HB2 H 1 2.48649 0.00057 . 2 . . . A 13 CYS HB2 . 17547 1 78 . 1 1 13 13 CYS HB3 H 1 2.86449 0.00057 . 2 . . . A 13 CYS HB3 . 17547 1 79 . 1 1 14 14 PRO HA H 1 4.57849 0.00057 . 1 . . . A 14 PRO HA . 17547 1 80 . 1 1 14 14 PRO HB2 H 1 2.34649 0.00057 . 2 . . . A 14 PRO HB2 . 17547 1 81 . 1 1 14 14 PRO HB3 H 1 1.93049 0.00057 . 2 . . . A 14 PRO HB3 . 17547 1 82 . 1 1 14 14 PRO HG2 H 1 2.10349 0.00057 . 2 . . . A 14 PRO HG2 . 17547 1 83 . 1 1 14 14 PRO HG3 H 1 1.98949 0.00057 . 2 . . . A 14 PRO HG3 . 17547 1 84 . 1 1 14 14 PRO HD2 H 1 3.43249 0.00057 . 2 . . . A 14 PRO HD2 . 17547 1 85 . 1 1 14 14 PRO HD3 H 1 3.89049 0.00057 . 2 . . . A 14 PRO HD3 . 17547 1 86 . 1 1 15 15 ASN H H 1 8.54249 0.00057 . 1 . . . A 15 ASN H . 17547 1 87 . 1 1 15 15 ASN HA H 1 4.29049 0.00057 . 1 . . . A 15 ASN HA . 17547 1 88 . 1 1 15 15 ASN HB2 H 1 2.72149 0.00057 . 2 . . . A 15 ASN HB2 . 17547 1 89 . 1 1 15 15 ASN HB3 H 1 2.81849 0.00057 . 2 . . . A 15 ASN HB3 . 17547 1 90 . 1 1 15 15 ASN HD21 H 1 7.66049 0.00057 . 2 . . . A 15 ASN HD21 . 17547 1 91 . 1 1 15 15 ASN HD22 H 1 7.00549 0.00057 . 2 . . . A 15 ASN HD22 . 17547 1 92 . 1 1 16 16 CYS H H 1 8.75499 0.00500 . 1 . . . A 16 CYS H . 17547 1 93 . 1 1 16 16 CYS HA H 1 4.43163 0.00500 . 1 . . . A 16 CYS HA . 17547 1 94 . 1 1 16 16 CYS HB2 H 1 3.38949 0.00057 . 2 . . . A 16 CYS HB2 . 17547 1 95 . 1 1 16 16 CYS HB3 H 1 3.32149 0.00057 . 2 . . . A 16 CYS HB3 . 17547 1 96 . 1 1 17 17 LEU H H 1 7.84084 0.00500 . 1 . . . A 17 LEU H . 17547 1 97 . 1 1 17 17 LEU HA H 1 4.44100 0.00500 . 1 . . . A 17 LEU HA . 17547 1 98 . 1 1 17 17 LEU HB2 H 1 1.36949 0.00057 . 2 . . . A 17 LEU HB2 . 17547 1 99 . 1 1 17 17 LEU HB3 H 1 1.76349 0.00057 . 2 . . . A 17 LEU HB3 . 17547 1 100 . 1 1 17 17 LEU HG H 1 1.65249 0.00057 . 1 . . . A 17 LEU HG . 17547 1 101 . 1 1 17 17 LEU HD11 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD11 . 17547 1 102 . 1 1 17 17 LEU HD12 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD12 . 17547 1 103 . 1 1 17 17 LEU HD13 H 1 0.68249 0.00057 . 2 . . . A 17 LEU HD13 . 17547 1 104 . 1 1 17 17 LEU HD21 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD21 . 17547 1 105 . 1 1 17 17 LEU HD22 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD22 . 17547 1 106 . 1 1 17 17 LEU HD23 H 1 0.75849 0.00057 . 2 . . . A 17 LEU HD23 . 17547 1 107 . 1 1 18 18 CYS H H 1 8.88676 0.00500 . 1 . . . A 18 CYS H . 17547 1 108 . 1 1 18 18 CYS HA H 1 5.15414 0.00500 . 1 . . . A 18 CYS HA . 17547 1 109 . 1 1 18 18 CYS HB2 H 1 2.47349 0.00057 . 2 . . . A 18 CYS HB2 . 17547 1 110 . 1 1 18 18 CYS HB3 H 1 4.12949 0.00057 . 2 . . . A 18 CYS HB3 . 17547 1 111 . 1 1 19 19 CYS H H 1 8.23141 0.00500 . 1 . . . A 19 CYS H . 17547 1 112 . 1 1 19 19 CYS HA H 1 5.06826 0.00500 . 1 . . . A 19 CYS HA . 17547 1 113 . 1 1 19 19 CYS HB2 H 1 2.80449 0.00057 . 2 . . . A 19 CYS HB2 . 17547 1 114 . 1 1 19 19 CYS HB3 H 1 3.32449 0.00057 . 2 . . . A 19 CYS HB3 . 17547 1 115 . 1 1 20 20 GLY H H 1 9.06965 0.00500 . 1 . . . A 20 GLY H . 17547 1 116 . 1 1 20 20 GLY HA2 H 1 5.01393 0.00500 . 2 . . . A 20 GLY HA2 . 17547 1 117 . 1 1 20 20 GLY HA3 H 1 4.44785 0.00500 . 2 . . . A 20 GLY HA3 . 17547 1 118 . 1 1 21 21 LYS H H 1 8.32928 0.00500 . 1 . . . A 21 LYS H . 17547 1 119 . 1 1 21 21 LYS HA H 1 3.81456 0.00500 . 1 . . . A 21 LYS HA . 17547 1 120 . 1 1 21 21 LYS HB2 H 1 1.34849 0.00057 . 2 . . . A 21 LYS HB2 . 17547 1 121 . 1 1 21 21 LYS HB3 H 1 1.62049 0.00057 . 2 . . . A 21 LYS HB3 . 17547 1 122 . 1 1 21 21 LYS HG2 H 1 0.71849 0.00057 . 2 . . . A 21 LYS HG2 . 17547 1 123 . 1 1 21 21 LYS HG3 H 1 0.79249 0.00057 . 2 . . . A 21 LYS HG3 . 17547 1 124 . 1 1 21 21 LYS HD2 H 1 1.46749 0.00057 . 2 . . . A 21 LYS HD2 . 17547 1 125 . 1 1 21 21 LYS HD3 H 1 1.46749 0.00057 . 2 . . . A 21 LYS HD3 . 17547 1 126 . 1 1 21 21 LYS HE2 H 1 2.77949 0.00057 . 2 . . . A 21 LYS HE2 . 17547 1 127 . 1 1 21 21 LYS HE3 H 1 2.77949 0.00057 . 2 . . . A 21 LYS HE3 . 17547 1 128 . 1 1 21 21 LYS HZ1 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ1 . 17547 1 129 . 1 1 21 21 LYS HZ2 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ2 . 17547 1 130 . 1 1 21 21 LYS HZ3 H 1 7.47449 0.00057 . 1 . . . A 21 LYS HZ3 . 17547 1 131 . 1 1 22 22 TYR H H 1 8.39906 0.00500 . 1 . . . A 22 TYR H . 17547 1 132 . 1 1 22 22 TYR HA H 1 4.66167 0.00500 . 1 . . . A 22 TYR HA . 17547 1 133 . 1 1 22 22 TYR HB2 H 1 3.02649 0.00057 . 2 . . . A 22 TYR HB2 . 17547 1 134 . 1 1 22 22 TYR HB3 H 1 3.64749 0.00057 . 2 . . . A 22 TYR HB3 . 17547 1 135 . 1 1 22 22 TYR HD1 H 1 6.88949 0.00057 . 3 . . . A 22 TYR HD1 . 17547 1 136 . 1 1 22 22 TYR HD2 H 1 6.88949 0.00057 . 3 . . . A 22 TYR HD2 . 17547 1 137 . 1 1 22 22 TYR HE1 H 1 7.25249 0.00057 . 3 . . . A 22 TYR HE1 . 17547 1 138 . 1 1 22 22 TYR HE2 H 1 7.25249 0.00057 . 3 . . . A 22 TYR HE2 . 17547 1 139 . 1 1 23 23 GLY H H 1 8.45939 0.00500 . 1 . . . A 23 GLY H . 17547 1 140 . 1 1 23 23 GLY HA2 H 1 3.89054 0.00500 . 2 . . . A 23 GLY HA2 . 17547 1 141 . 1 1 23 23 GLY HA3 H 1 3.71433 0.00500 . 2 . . . A 23 GLY HA3 . 17547 1 142 . 1 1 24 24 PHE H H 1 7.13250 0.00057 . 1 . . . A 24 PHE H . 17547 1 143 . 1 1 24 24 PHE HA H 1 5.38262 0.00883 . 1 . . . A 24 PHE HA . 17547 1 144 . 1 1 24 24 PHE HB2 H 1 3.23848 0.00057 . 2 . . . A 24 PHE HB2 . 17547 1 145 . 1 1 24 24 PHE HB3 H 1 3.01249 0.00057 . 2 . . . A 24 PHE HB3 . 17547 1 146 . 1 1 24 24 PHE HD1 H 1 7.09499 0.01352 . 3 . . . A 24 PHE HD1 . 17547 1 147 . 1 1 24 24 PHE HD2 H 1 7.09499 0.01352 . 3 . . . A 24 PHE HD2 . 17547 1 148 . 1 1 24 24 PHE HE1 H 1 7.34748 0.00057 . 3 . . . A 24 PHE HE1 . 17547 1 149 . 1 1 24 24 PHE HE2 H 1 7.34748 0.00057 . 3 . . . A 24 PHE HE2 . 17547 1 150 . 1 1 24 24 PHE HZ H 1 7.30449 0.00057 . 1 . . . A 24 PHE HZ . 17547 1 151 . 1 1 25 25 CYS H H 1 8.69879 0.00500 . 1 . . . A 25 CYS H . 17547 1 152 . 1 1 25 25 CYS HA H 1 5.67115 0.00500 . 1 . . . A 25 CYS HA . 17547 1 153 . 1 1 25 25 CYS HB2 H 1 2.99949 0.00057 . 2 . . . A 25 CYS HB2 . 17547 1 154 . 1 1 25 25 CYS HB3 H 1 2.84349 0.00057 . 2 . . . A 25 CYS HB3 . 17547 1 155 . 1 1 26 26 GLY H H 1 9.05448 0.00057 . 1 . . . A 26 GLY H . 17547 1 156 . 1 1 26 26 GLY HA2 H 1 3.60549 0.00057 . 2 . . . A 26 GLY HA2 . 17547 1 157 . 1 1 26 26 GLY HA3 H 1 2.04349 0.00057 . 2 . . . A 26 GLY HA3 . 17547 1 158 . 1 1 27 27 SER H H 1 8.08970 0.00500 . 1 . . . A 27 SER H . 17547 1 159 . 1 1 27 27 SER HA H 1 5.25228 0.00500 . 1 . . . A 27 SER HA . 17547 1 160 . 1 1 27 27 SER HB2 H 1 3.88084 0.00500 . 2 . . . A 27 SER HB2 . 17547 1 161 . 1 1 27 27 SER HB3 H 1 3.75474 0.00500 . 2 . . . A 27 SER HB3 . 17547 1 162 . 1 1 28 28 GLY H H 1 8.41453 0.00500 . 1 . . . A 28 GLY H . 17547 1 163 . 1 1 28 28 GLY HA2 H 1 3.94712 0.00500 . 2 . . . A 28 GLY HA2 . 17547 1 164 . 1 1 28 28 GLY HA3 H 1 4.53023 0.00500 . 2 . . . A 28 GLY HA3 . 17547 1 165 . 1 1 29 29 ASP H H 1 8.95079 0.00500 . 1 . . . A 29 ASP H . 17547 1 166 . 1 1 29 29 ASP HA H 1 4.23960 0.00500 . 1 . . . A 29 ASP HA . 17547 1 167 . 1 1 29 29 ASP HB2 H 1 2.86849 0.00057 . 2 . . . A 29 ASP HB2 . 17547 1 168 . 1 1 29 29 ASP HB3 H 1 2.86849 0.00057 . 2 . . . A 29 ASP HB3 . 17547 1 169 . 1 1 30 30 ALA H H 1 8.79695 0.00500 . 1 . . . A 30 ALA H . 17547 1 170 . 1 1 30 30 ALA HA H 1 4.09909 0.00500 . 1 . . . A 30 ALA HA . 17547 1 171 . 1 1 30 30 ALA HB1 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB1 . 17547 1 172 . 1 1 30 30 ALA HB2 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB2 . 17547 1 173 . 1 1 30 30 ALA HB3 H 1 1.35149 0.00057 . 1 . . . A 30 ALA HB3 . 17547 1 174 . 1 1 31 31 TYR H H 1 7.28748 0.00057 . 1 . . . A 31 TYR H . 17547 1 175 . 1 1 31 31 TYR HA H 1 4.35949 0.00057 . 1 . . . A 31 TYR HA . 17547 1 176 . 1 1 31 31 TYR HB2 H 1 2.46349 0.00057 . 2 . . . A 31 TYR HB2 . 17547 1 177 . 1 1 31 31 TYR HB3 H 1 2.85049 0.00057 . 2 . . . A 31 TYR HB3 . 17547 1 178 . 1 1 31 31 TYR HD1 H 1 6.78449 0.00057 . 3 . . . A 31 TYR HD1 . 17547 1 179 . 1 1 31 31 TYR HD2 H 1 6.78449 0.00057 . 3 . . . A 31 TYR HD2 . 17547 1 180 . 1 1 31 31 TYR HE1 H 1 7.24646 0.00057 . 3 . . . A 31 TYR HE1 . 17547 1 181 . 1 1 31 31 TYR HE2 H 1 7.24646 0.00057 . 3 . . . A 31 TYR HE2 . 17547 1 182 . 1 1 32 32 CYS H H 1 8.20635 0.00500 . 1 . . . A 32 CYS H . 17547 1 183 . 1 1 32 32 CYS HA H 1 4.22517 0.00500 . 1 . . . A 32 CYS HA . 17547 1 184 . 1 1 32 32 CYS HB2 H 1 2.76652 0.00057 . 2 . . . A 32 CYS HB2 . 17547 1 185 . 1 1 32 32 CYS HB3 H 1 3.38455 0.00057 . 2 . . . A 32 CYS HB3 . 17547 1 186 . 1 1 33 33 GLY H H 1 7.92998 0.00500 . 1 . . . A 33 GLY H . 17547 1 187 . 1 1 33 33 GLY HA2 H 1 3.92549 0.00057 . 2 . . . A 33 GLY HA2 . 17547 1 188 . 1 1 33 33 GLY HA3 H 1 4.06351 0.00500 . 2 . . . A 33 GLY HA3 . 17547 1 189 . 1 1 34 34 ALA H H 1 8.59040 0.00500 . 1 . . . A 34 ALA H . 17547 1 190 . 1 1 34 34 ALA HA H 1 4.20739 0.00500 . 1 . . . A 34 ALA HA . 17547 1 191 . 1 1 34 34 ALA HB1 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB1 . 17547 1 192 . 1 1 34 34 ALA HB2 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB2 . 17547 1 193 . 1 1 34 34 ALA HB3 H 1 1.43449 0.00057 . 1 . . . A 34 ALA HB3 . 17547 1 194 . 1 1 35 35 GLY H H 1 8.91646 0.00500 . 1 . . . A 35 GLY H . 17547 1 195 . 1 1 35 35 GLY HA2 H 1 3.85086 0.00500 . 2 . . . A 35 GLY HA2 . 17547 1 196 . 1 1 35 35 GLY HA3 H 1 4.16232 0.00500 . 2 . . . A 35 GLY HA3 . 17547 1 197 . 1 1 36 36 SER H H 1 7.93985 0.00500 . 1 . . . A 36 SER H . 17547 1 198 . 1 1 36 36 SER HA H 1 4.52296 0.00500 . 1 . . . A 36 SER HA . 17547 1 199 . 1 1 36 36 SER HB2 H 1 3.57249 0.00057 . 2 . . . A 36 SER HB2 . 17547 1 200 . 1 1 36 36 SER HB3 H 1 3.79839 0.00500 . 2 . . . A 36 SER HB3 . 17547 1 201 . 1 1 37 37 CYS H H 1 7.58949 0.00057 . 1 . . . A 37 CYS H . 17547 1 202 . 1 1 37 37 CYS HA H 1 4.73749 0.00057 . 1 . . . A 37 CYS HA . 17547 1 203 . 1 1 37 37 CYS HB2 H 1 2.66749 0.00057 . 2 . . . A 37 CYS HB2 . 17547 1 204 . 1 1 37 37 CYS HB3 H 1 3.41249 0.00057 . 2 . . . A 37 CYS HB3 . 17547 1 205 . 1 1 38 38 GLN H H 1 9.74249 0.00057 . 1 . . . A 38 GLN H . 17547 1 206 . 1 1 38 38 GLN HB2 H 1 1.88849 0.00057 . 2 . . . A 38 GLN HB2 . 17547 1 207 . 1 1 38 38 GLN HB3 H 1 1.88849 0.00057 . 2 . . . A 38 GLN HB3 . 17547 1 208 . 1 1 38 38 GLN HG2 H 1 2.14049 0.00057 . 2 . . . A 38 GLN HG2 . 17547 1 209 . 1 1 38 38 GLN HG3 H 1 2.29949 0.00057 . 2 . . . A 38 GLN HG3 . 17547 1 210 . 1 1 38 38 GLN HE21 H 1 8.16248 0.00057 . 2 . . . A 38 GLN HE21 . 17547 1 211 . 1 1 38 38 GLN HE22 H 1 7.42149 0.00057 . 2 . . . A 38 GLN HE22 . 17547 1 212 . 1 1 39 39 SER H H 1 8.09688 0.00500 . 1 . . . A 39 SER H . 17547 1 213 . 1 1 39 39 SER HA H 1 4.48221 0.00500 . 1 . . . A 39 SER HA . 17547 1 214 . 1 1 39 39 SER HB2 H 1 3.96049 0.00057 . 2 . . . A 39 SER HB2 . 17547 1 215 . 1 1 39 39 SER HB3 H 1 4.29149 0.00057 . 2 . . . A 39 SER HB3 . 17547 1 216 . 1 1 40 40 GLN H H 1 8.99356 0.00065 . 1 . . . A 40 GLN H . 17547 1 217 . 1 1 40 40 GLN HA H 1 3.97249 0.00057 . 1 . . . A 40 GLN HA . 17547 1 218 . 1 1 40 40 GLN HB2 H 1 2.22449 0.00057 . 2 . . . A 40 GLN HB2 . 17547 1 219 . 1 1 40 40 GLN HB3 H 1 2.55849 0.00057 . 2 . . . A 40 GLN HB3 . 17547 1 220 . 1 1 40 40 GLN HG2 H 1 2.49049 0.00057 . 2 . . . A 40 GLN HG2 . 17547 1 221 . 1 1 40 40 GLN HG3 H 1 2.49049 0.00057 . 2 . . . A 40 GLN HG3 . 17547 1 222 . 1 1 40 40 GLN HE21 H 1 7.86449 0.00057 . 2 . . . A 40 GLN HE21 . 17547 1 223 . 1 1 40 40 GLN HE22 H 1 7.44449 0.00057 . 2 . . . A 40 GLN HE22 . 17547 1 224 . 1 1 41 41 CYS H H 1 8.07624 0.00500 . 1 . . . A 41 CYS H . 17547 1 225 . 1 1 41 41 CYS HA H 1 4.97012 0.00500 . 1 . . . A 41 CYS HA . 17547 1 226 . 1 1 41 41 CYS HB2 H 1 2.71049 0.00057 . 2 . . . A 41 CYS HB2 . 17547 1 227 . 1 1 41 41 CYS HB3 H 1 3.65775 0.00500 . 2 . . . A 41 CYS HB3 . 17547 1 228 . 1 1 42 42 ARG H H 1 8.08162 0.00500 . 1 . . . A 42 ARG H . 17547 1 229 . 1 1 42 42 ARG HA H 1 4.34480 0.00500 . 1 . . . A 42 ARG HA . 17547 1 230 . 1 1 42 42 ARG HB2 H 1 1.81149 0.00057 . 2 . . . A 42 ARG HB2 . 17547 1 231 . 1 1 42 42 ARG HB3 H 1 1.90949 0.00057 . 2 . . . A 42 ARG HB3 . 17547 1 232 . 1 1 42 42 ARG HG2 H 1 1.63649 0.00057 . 2 . . . A 42 ARG HG2 . 17547 1 233 . 1 1 42 42 ARG HG3 H 1 1.63649 0.00057 . 2 . . . A 42 ARG HG3 . 17547 1 234 . 1 1 42 42 ARG HD2 H 1 3.21849 0.00057 . 2 . . . A 42 ARG HD2 . 17547 1 235 . 1 1 42 42 ARG HD3 H 1 3.21849 0.00057 . 2 . . . A 42 ARG HD3 . 17547 1 236 . 1 1 42 42 ARG HE H 1 7.19949 0.00057 . 1 . . . A 42 ARG HE . 17547 1 237 . 1 1 43 43 GLY H H 1 8.38581 0.00500 . 1 . . . A 43 GLY H . 17547 1 238 . 1 1 43 43 GLY HA2 H 1 4.02148 0.00500 . 2 . . . A 43 GLY HA2 . 17547 1 239 . 1 1 43 43 GLY HA3 H 1 4.11686 0.00500 . 2 . . . A 43 GLY HA3 . 17547 1 240 . 1 1 44 44 CYS H H 1 8.41649 0.00057 . 1 . . . A 44 CYS H . 17547 1 241 . 1 1 44 44 CYS HA H 1 4.49349 0.00057 . 1 . . . A 44 CYS HA . 17547 1 242 . 1 1 44 44 CYS HB2 H 1 3.03849 0.00057 . 2 . . . A 44 CYS HB2 . 17547 1 243 . 1 1 44 44 CYS HB3 H 1 3.50049 0.00057 . 2 . . . A 44 CYS HB3 . 17547 1 stop_ save_