data_25574 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25574 _Entry.Title ; Spatial Structure of Antimicrobial Peptide SmAMP2-2c from Seeds of Stellaria media ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-16 _Entry.Accession_date 2015-04-16 _Entry.Last_release_date 2016-06-27 _Entry.Original_release_date 2016-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 Timur Bozin . N. . . 25574 2 Eduard Bocharov . V. . . 25574 3 Stanislava Panova . V. . . 25574 4 Alexander Vassilevski . A. . . 25574 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' . 25574 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMP . 25574 'Antimicrobial Peptide' . 25574 ICK . 25574 'Stellaria media' . 25574 'cystine knot' . 25574 'cystine knot inhibitor' . 25574 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25574 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 81 25574 '1H chemical shifts' 162 25574 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 . . 2016-06-27 . original BMRB . 25574 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID GB CBJ21249 'AMP-2 precursor' 25574 PDB 2N1S 'BMRB Entry Tracking System' 25574 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25574 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Common chickweed (Stellaria media) antifungal peptides with chitin-binding domain provide unique plant defense strategy. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Molecular Plant' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Alexander Vassilevski . A. . . 25574 1 2 Timur Bozin . N. . . 25574 1 3 Alexander Musolyamov . K. . . 25574 1 4 Stanislava Panova . V. . . 25574 1 5 Anna Slavokhotova . A. . . 25574 1 6 Vladimir Mitkevich . A. . . 25574 1 7 Ekaterina Finkina . I. . . 25574 1 8 Alexandra Nikonorova . K. . . 25574 1 9 Tatyana Ovchinnikova . V. . . 25574 1 10 Alexander Arseniev . S. . . 25574 1 11 Alexei Babakov . V. . . 25574 1 12 Eduard Bocharov . V. . . 25574 1 13 Eugene Grishin . V. . . 25574 1 14 Tsezi Egorov . A. . . 25574 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25574 _Assembly.ID 1 _Assembly.Name 'Antimicrobial Peptide SmAMP2-2c' _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 SmAMP2-2c 1 $SmAMP2-2c A . yes native no no . . . 25574 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 5 5 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 25574 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . 25574 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 25574 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SmAMP2-2c _Entity.Sf_category entity _Entity.Sf_framecode SmAMP2-2c _Entity.Entry_ID 25574 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SmAMP2-2c _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 ; AAGQCYRGRCSGGLCCSKYG YCGSGPAYCG ; _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 . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3002.410 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes GB CBJ21249 . 'AMP-2 precursor' . . . . . . . . . . . . . . 25574 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 . 25574 1 2 . ALA . 25574 1 3 . GLY . 25574 1 4 . GLN . 25574 1 5 . CYS . 25574 1 6 . TYR . 25574 1 7 . ARG . 25574 1 8 . GLY . 25574 1 9 . ARG . 25574 1 10 . CYS . 25574 1 11 . SER . 25574 1 12 . GLY . 25574 1 13 . GLY . 25574 1 14 . LEU . 25574 1 15 . CYS . 25574 1 16 . CYS . 25574 1 17 . SER . 25574 1 18 . LYS . 25574 1 19 . TYR . 25574 1 20 . GLY . 25574 1 21 . TYR . 25574 1 22 . CYS . 25574 1 23 . GLY . 25574 1 24 . SER . 25574 1 25 . GLY . 25574 1 26 . PRO . 25574 1 27 . ALA . 25574 1 28 . TYR . 25574 1 29 . CYS . 25574 1 30 . GLY . 25574 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 25574 1 . ALA 2 2 25574 1 . GLY 3 3 25574 1 . GLN 4 4 25574 1 . CYS 5 5 25574 1 . TYR 6 6 25574 1 . ARG 7 7 25574 1 . GLY 8 8 25574 1 . ARG 9 9 25574 1 . CYS 10 10 25574 1 . SER 11 11 25574 1 . GLY 12 12 25574 1 . GLY 13 13 25574 1 . LEU 14 14 25574 1 . CYS 15 15 25574 1 . CYS 16 16 25574 1 . SER 17 17 25574 1 . LYS 18 18 25574 1 . TYR 19 19 25574 1 . GLY 20 20 25574 1 . TYR 21 21 25574 1 . CYS 22 22 25574 1 . GLY 23 23 25574 1 . SER 24 24 25574 1 . GLY 25 25 25574 1 . PRO 26 26 25574 1 . ALA 27 27 25574 1 . TYR 28 28 25574 1 . CYS 29 29 25574 1 . GLY 30 30 25574 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 25574 _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 $SmAMP2-2c . 13274 organism . 'Stellaria media' 'Stellaria media' . . Eukaryota Viridiplantae Stellaria media . . . . . . . . . . . amp-2 'isolated from seeds of Stellaria media' 25574 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 25574 _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 $SmAMP2-2c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 BL21(DE3) . . . . pET-32b . . . 25574 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_inH2O _Sample.Sf_category sample _Sample.Sf_framecode sample_inH2O _Sample.Entry_ID 25574 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SmAMP2-2c 'natural abundance' . . 1 $SmAMP2-2c . . 0.8 . . mM 0.1 . . . 25574 1 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 25574 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM 0.1 . . . 25574 1 stop_ save_ save_sample_inD2O _Sample.Sf_category sample _Sample.Sf_framecode sample_inD2O _Sample.Entry_ID 25574 _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 SmAMP2-2c 'natural abundance' . . 1 $SmAMP2-2c . . 0.8 . . mM 0.1 . . . 25574 2 2 'sodium acetate' 'natural abundance' . . . . . . 20 . . mM 0.1 . . . 25574 2 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM 0.1 . . . 25574 2 stop_ save_ save_sample_4NOE _Sample.Sf_category sample _Sample.Sf_framecode sample_4NOE _Sample.Entry_ID 25574 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 SmAMP2-2c 'natural abundance' . . 1 $SmAMP2-2c . . 2 . . mM 0.1 . . . 25574 3 2 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM 0.1 . . . 25574 3 3 'sodium chloride' 'natural abundance' . . . . . . 70 . . mM 0.1 . . . 25574 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_30C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_30C _Sample_condition_list.Entry_ID 25574 _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' 0.08 0.01 M 25574 1 pH 4.5 0.05 pH 25574 1 pressure 1 . atm 25574 1 temperature 303 1 K 25574 1 stop_ save_ save_sample_conditions_10C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_10C _Sample_condition_list.Entry_ID 25574 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 0.01 M 25574 2 pH 4.5 0.05 pH 25574 2 pressure 1 . atm 25574 2 temperature 283 1 K 25574 2 stop_ save_ save_sample_conditions_40C _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_40C _Sample_condition_list.Entry_ID 25574 _Sample_condition_list.ID 3 _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' 0.05 0.01 M 25574 3 pH 4.5 0.05 pH 25574 3 pressure 1 . atm 25574 3 temperature 313 1 K 25574 3 stop_ save_ ############################ # Computer software used # ############################ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25574 _Software.ID 1 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25574 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'molecule viewer' 25574 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25574 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Braun and Wuthrich' . . 25574 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25574 2 stop_ save_ save_ACME _Software.Sf_category software _Software.Sf_framecode ACME _Software.Entry_ID 25574 _Software.ID 3 _Software.Name ACME _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Zhengrong and Bax' . . 25574 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'J-coupling measurement' 25574 3 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25574 _Software.ID 4 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25574 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25574 4 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25574 _Software.ID 5 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25574 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25574 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DRX-600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DRX-600 _NMR_spectrometer.Entry_ID 25574 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_Bruker_DRX-700 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DRX-700 _NMR_spectrometer.Entry_ID 25574 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_Bruker_DRX-800 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DRX-800 _NMR_spectrometer.Entry_ID 25574 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25574 _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 Bruker_DRX-600 Bruker DRX . 600 . . . 25574 1 2 Bruker_DRX-700 Bruker DRX . 700 . . . 25574 1 3 Bruker_DRX-800 Bruker DRX . 800 . . . 25574 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 25574 _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 . . . . . . . . . . 2 $sample_inD2O isotropic . . 1 $sample_conditions_30C . . . 1 $Bruker_DRX-600 . . . . . . . . . . . . . . . . 25574 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_inD2O isotropic . . 1 $sample_conditions_30C . . . 1 $Bruker_DRX-600 . . . . . . . . . . . . . . . . 25574 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_4NOE isotropic . . 1 $sample_conditions_30C . . . 3 $Bruker_DRX-800 . . . . . . . . . . . . . . . . 25574 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_4NOE isotropic . . 3 $sample_conditions_40C . . . 3 $Bruker_DRX-800 . . . . . . . . . . . . . . . . 25574 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_inH2O isotropic . . 1 $sample_conditions_30C . . . 2 $Bruker_DRX-700 . . . . . . . . . . . . . . . . 25574 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_inH2O isotropic . . 2 $sample_conditions_10C . . . 2 $Bruker_DRX-700 . . . . . . . . . . . . . . . . 25574 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 25574 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 25574 1 H 1 water 'methyl protons' . . . . ppm 4.75 internal direct 1.000000000 . . . . . 25574 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 25574 _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_30C _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 2 '2D 1H-13C HSQC' . . . 25574 1 5 '2D 1H-1H TOCSY' . . . 25574 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 5 $CARA . . 25574 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 H H 1 8.469 0.020 . 1 . . . A 1 ALA H1 . 25574 1 2 . 1 1 1 1 ALA HA H 1 4.256 0.020 . 1 . . . A 1 ALA HA . 25574 1 3 . 1 1 1 1 ALA HB1 H 1 1.339 0.020 . 1 . . . A 1 ALA HB1 . 25574 1 4 . 1 1 1 1 ALA HB2 H 1 1.339 0.020 . 1 . . . A 1 ALA HB2 . 25574 1 5 . 1 1 1 1 ALA HB3 H 1 1.339 0.020 . 1 . . . A 1 ALA HB3 . 25574 1 6 . 1 1 1 1 ALA CA C 13 52.341 0.3 . 1 . . . A 1 ALA CA . 25574 1 7 . 1 1 1 1 ALA CB C 13 19.004 0.3 . 1 . . . A 1 ALA CB . 25574 1 8 . 1 1 2 2 ALA H H 1 8.200 0.020 . 1 . . . A 2 ALA H . 25574 1 9 . 1 1 2 2 ALA HA H 1 4.197 0.020 . 1 . . . A 2 ALA HA . 25574 1 10 . 1 1 2 2 ALA HB1 H 1 1.316 0.020 . 1 . . . A 2 ALA HB1 . 25574 1 11 . 1 1 2 2 ALA HB2 H 1 1.316 0.020 . 1 . . . A 2 ALA HB2 . 25574 1 12 . 1 1 2 2 ALA HB3 H 1 1.316 0.020 . 1 . . . A 2 ALA HB3 . 25574 1 13 . 1 1 2 2 ALA CA C 13 52.165 0.3 . 1 . . . A 2 ALA CA . 25574 1 14 . 1 1 2 2 ALA CB C 13 19.023 0.3 . 1 . . . A 2 ALA CB . 25574 1 15 . 1 1 3 3 GLY H H 1 8.540 0.020 . 1 . . . A 3 GLY H . 25574 1 16 . 1 1 3 3 GLY HA2 H 1 3.984 0.020 . 2 . . . A 3 GLY HA2 . 25574 1 17 . 1 1 3 3 GLY HA3 H 1 4.068 0.020 . 2 . . . A 3 GLY HA3 . 25574 1 18 . 1 1 3 3 GLY CA C 13 44.833 0.3 . 1 . . . A 3 GLY CA . 25574 1 19 . 1 1 4 4 GLN H H 1 8.298 0.020 . 1 . . . A 4 GLN H . 25574 1 20 . 1 1 4 4 GLN HA H 1 4.442 0.020 . 1 . . . A 4 GLN HA . 25574 1 21 . 1 1 4 4 GLN HB2 H 1 1.900 0.020 . 2 . . . A 4 GLN HB2 . 25574 1 22 . 1 1 4 4 GLN HB3 H 1 2.047 0.020 . 2 . . . A 4 GLN HB3 . 25574 1 23 . 1 1 4 4 GLN HG2 H 1 2.014 0.020 . 2 . . . A 4 GLN HG2 . 25574 1 24 . 1 1 4 4 GLN HG3 H 1 2.240 0.020 . 2 . . . A 4 GLN HG3 . 25574 1 25 . 1 1 4 4 GLN HE21 H 1 7.250 0.020 . 2 . . . A 4 GLN HE21 . 25574 1 26 . 1 1 4 4 GLN HE22 H 1 6.806 0.020 . 2 . . . A 4 GLN HE22 . 25574 1 27 . 1 1 4 4 GLN CA C 13 55.826 0.3 . 1 . . . A 4 GLN CA . 25574 1 28 . 1 1 4 4 GLN CB C 13 30.318 0.3 . 1 . . . A 4 GLN CB . 25574 1 29 . 1 1 4 4 GLN CG C 13 34.821 0.3 . 1 . . . A 4 GLN CG . 25574 1 30 . 1 1 5 5 CYS H H 1 7.699 0.020 . 1 . . . A 5 CYS H . 25574 1 31 . 1 1 5 5 CYS HA H 1 4.378 0.020 . 1 . . . A 5 CYS HA . 25574 1 32 . 1 1 5 5 CYS HB2 H 1 3.110 0.020 . 1 . . . A 5 CYS HB2 . 25574 1 33 . 1 1 5 5 CYS HB3 H 1 2.843 0.020 . 1 . . . A 5 CYS HB3 . 25574 1 34 . 1 1 5 5 CYS CA C 13 54.848 0.3 . 1 . . . A 5 CYS CA . 25574 1 35 . 1 1 5 5 CYS CB C 13 41.396 0.3 . 1 . . . A 5 CYS CB . 25574 1 36 . 1 1 6 6 TYR H H 1 8.716 0.020 . 1 . . . A 6 TYR H . 25574 1 37 . 1 1 6 6 TYR HA H 1 4.713 0.020 . 1 . . . A 6 TYR HA . 25574 1 38 . 1 1 6 6 TYR HB2 H 1 2.881 0.020 . 1 . . . A 6 TYR HB2 . 25574 1 39 . 1 1 6 6 TYR HB3 H 1 2.881 0.020 . 1 . . . A 6 TYR HB3 . 25574 1 40 . 1 1 6 6 TYR HD1 H 1 7.101 0.020 . 1 . . . A 6 TYR HD1 . 25574 1 41 . 1 1 6 6 TYR HD2 H 1 7.101 0.020 . 1 . . . A 6 TYR HD2 . 25574 1 42 . 1 1 6 6 TYR HE1 H 1 6.764 0.020 . 1 . . . A 6 TYR HE1 . 25574 1 43 . 1 1 6 6 TYR HE2 H 1 6.764 0.020 . 1 . . . A 6 TYR HE2 . 25574 1 44 . 1 1 6 6 TYR CA C 13 57.097 0.3 . 1 . . . A 6 TYR CA . 25574 1 45 . 1 1 6 6 TYR CB C 13 38.913 0.3 . 1 . . . A 6 TYR CB . 25574 1 46 . 1 1 6 6 TYR CD1 C 13 133.215 0.3 . 1 . . . A 6 TYR CD1 . 25574 1 47 . 1 1 6 6 TYR CD2 C 13 133.215 0.3 . 1 . . . A 6 TYR CD2 . 25574 1 48 . 1 1 6 6 TYR CE1 C 13 118.179 0.3 . 1 . . . A 6 TYR CE1 . 25574 1 49 . 1 1 6 6 TYR CE2 C 13 118.179 0.3 . 1 . . . A 6 TYR CE2 . 25574 1 50 . 1 1 7 7 ARG H H 1 9.072 0.020 . 1 . . . A 7 ARG H . 25574 1 51 . 1 1 7 7 ARG HA H 1 3.641 0.020 . 1 . . . A 7 ARG HA . 25574 1 52 . 1 1 7 7 ARG HB2 H 1 1.495 0.020 . 2 . . . A 7 ARG HB2 . 25574 1 53 . 1 1 7 7 ARG HB3 H 1 1.715 0.020 . 2 . . . A 7 ARG HB3 . 25574 1 54 . 1 1 7 7 ARG HG2 H 1 0.762 0.020 . 2 . . . A 7 ARG HG2 . 25574 1 55 . 1 1 7 7 ARG HG3 H 1 1.083 0.020 . 2 . . . A 7 ARG HG3 . 25574 1 56 . 1 1 7 7 ARG HD2 H 1 2.898 0.020 . 1 . . . A 7 ARG HD2 . 25574 1 57 . 1 1 7 7 ARG HD3 H 1 2.898 0.020 . 1 . . . A 7 ARG HD3 . 25574 1 58 . 1 1 7 7 ARG HE H 1 6.882 0.020 . 1 . . . A 7 ARG HE . 25574 1 59 . 1 1 7 7 ARG CA C 13 56.630 0.3 . 1 . . . A 7 ARG CA . 25574 1 60 . 1 1 7 7 ARG CB C 13 27.555 0.3 . 1 . . . A 7 ARG CB . 25574 1 61 . 1 1 7 7 ARG CG C 13 26.767 0.3 . 1 . . . A 7 ARG CG . 25574 1 62 . 1 1 7 7 ARG CD C 13 43.267 0.3 . 1 . . . A 7 ARG CD . 25574 1 63 . 1 1 8 8 GLY H H 1 8.249 0.020 . 1 . . . A 8 GLY H . 25574 1 64 . 1 1 8 8 GLY HA2 H 1 3.699 0.020 . 1 . . . A 8 GLY HA2 . 25574 1 65 . 1 1 8 8 GLY HA3 H 1 4.022 0.020 . 1 . . . A 8 GLY HA3 . 25574 1 66 . 1 1 8 8 GLY CA C 13 45.227 0.3 . 1 . . . A 8 GLY CA . 25574 1 67 . 1 1 9 9 ARG H H 1 7.816 0.020 . 1 . . . A 9 ARG H . 25574 1 68 . 1 1 9 9 ARG HA H 1 4.713 0.020 . 1 . . . A 9 ARG HA . 25574 1 69 . 1 1 9 9 ARG HB2 H 1 1.873 0.020 . 1 . . . A 9 ARG HB2 . 25574 1 70 . 1 1 9 9 ARG HB3 H 1 1.873 0.020 . 1 . . . A 9 ARG HB3 . 25574 1 71 . 1 1 9 9 ARG HG2 H 1 1.612 0.020 . 1 . . . A 9 ARG HG2 . 25574 1 72 . 1 1 9 9 ARG HG3 H 1 1.612 0.020 . 1 . . . A 9 ARG HG3 . 25574 1 73 . 1 1 9 9 ARG HD2 H 1 3.182 0.020 . 1 . . . A 9 ARG HD2 . 25574 1 74 . 1 1 9 9 ARG HD3 H 1 3.182 0.020 . 1 . . . A 9 ARG HD3 . 25574 1 75 . 1 1 9 9 ARG HE H 1 7.133 0.020 . 1 . . . A 9 ARG HE . 25574 1 76 . 1 1 9 9 ARG CA C 13 54.864 0.3 . 1 . . . A 9 ARG CA . 25574 1 77 . 1 1 9 9 ARG CB C 13 33.260 0.3 . 1 . . . A 9 ARG CB . 25574 1 78 . 1 1 9 9 ARG CG C 13 26.879 0.3 . 1 . . . A 9 ARG CG . 25574 1 79 . 1 1 9 9 ARG CD C 13 43.090 0.3 . 1 . . . A 9 ARG CD . 25574 1 80 . 1 1 10 10 CYS H H 1 8.618 0.020 . 1 . . . A 10 CYS H . 25574 1 81 . 1 1 10 10 CYS HA H 1 4.986 0.020 . 1 . . . A 10 CYS HA . 25574 1 82 . 1 1 10 10 CYS HB2 H 1 2.611 0.020 . 1 . . . A 10 CYS HB2 . 25574 1 83 . 1 1 10 10 CYS HB3 H 1 3.010 0.020 . 1 . . . A 10 CYS HB3 . 25574 1 84 . 1 1 10 10 CYS CA C 13 54.466 0.3 . 1 . . . A 10 CYS CA . 25574 1 85 . 1 1 10 10 CYS CB C 13 46.281 0.3 . 1 . . . A 10 CYS CB . 25574 1 86 . 1 1 11 11 SER H H 1 8.610 0.020 . 1 . . . A 11 SER H . 25574 1 87 . 1 1 11 11 SER HA H 1 4.597 0.020 . 1 . . . A 11 SER HA . 25574 1 88 . 1 1 11 11 SER HB2 H 1 3.860 0.020 . 1 . . . A 11 SER HB2 . 25574 1 89 . 1 1 11 11 SER HB3 H 1 3.860 0.020 . 1 . . . A 11 SER HB3 . 25574 1 90 . 1 1 11 11 SER CA C 13 57.879 0.3 . 1 . . . A 11 SER CA . 25574 1 91 . 1 1 11 11 SER CB C 13 64.063 0.3 . 1 . . . A 11 SER CB . 25574 1 92 . 1 1 12 12 GLY H H 1 8.618 0.020 . 1 . . . A 12 GLY H . 25574 1 93 . 1 1 12 12 GLY HA2 H 1 3.809 0.020 . 1 . . . A 12 GLY HA2 . 25574 1 94 . 1 1 12 12 GLY HA3 H 1 3.809 0.020 . 1 . . . A 12 GLY HA3 . 25574 1 95 . 1 1 12 12 GLY CA C 13 46.644 0.3 . 1 . . . A 12 GLY CA . 25574 1 96 . 1 1 13 13 GLY H H 1 8.620 0.020 . 1 . . . A 13 GLY H . 25574 1 97 . 1 1 13 13 GLY HA2 H 1 3.702 0.020 . 2 . . . A 13 GLY HA2 . 25574 1 98 . 1 1 13 13 GLY HA3 H 1 4.036 0.020 . 2 . . . A 13 GLY HA3 . 25574 1 99 . 1 1 13 13 GLY CA C 13 44.986 0.3 . 1 . . . A 13 GLY CA . 25574 1 100 . 1 1 14 14 LEU H H 1 7.063 0.020 . 1 . . . A 14 LEU H . 25574 1 101 . 1 1 14 14 LEU HA H 1 4.283 0.020 . 1 . . . A 14 LEU HA . 25574 1 102 . 1 1 14 14 LEU HB2 H 1 1.720 0.020 . 1 . . . A 14 LEU HB2 . 25574 1 103 . 1 1 14 14 LEU HB3 H 1 1.341 0.020 . 1 . . . A 14 LEU HB3 . 25574 1 104 . 1 1 14 14 LEU HG H 1 1.576 0.020 . 1 . . . A 14 LEU HG . 25574 1 105 . 1 1 14 14 LEU HD11 H 1 0.719 0.020 . 1 . . . A 14 LEU HD11 . 25574 1 106 . 1 1 14 14 LEU HD12 H 1 0.719 0.020 . 1 . . . A 14 LEU HD12 . 25574 1 107 . 1 1 14 14 LEU HD13 H 1 0.719 0.020 . 1 . . . A 14 LEU HD13 . 25574 1 108 . 1 1 14 14 LEU HD21 H 1 0.581 0.020 . 1 . . . A 14 LEU HD21 . 25574 1 109 . 1 1 14 14 LEU HD22 H 1 0.581 0.020 . 1 . . . A 14 LEU HD22 . 25574 1 110 . 1 1 14 14 LEU HD23 H 1 0.581 0.020 . 1 . . . A 14 LEU HD23 . 25574 1 111 . 1 1 14 14 LEU CA C 13 54.306 0.3 . 1 . . . A 14 LEU CA . 25574 1 112 . 1 1 14 14 LEU CB C 13 42.029 0.3 . 1 . . . A 14 LEU CB . 25574 1 113 . 1 1 14 14 LEU CG C 13 27.376 0.3 . 1 . . . A 14 LEU CG . 25574 1 114 . 1 1 14 14 LEU CD1 C 13 25.324 0.3 . 1 . . . A 14 LEU CD1 . 25574 1 115 . 1 1 14 14 LEU CD2 C 13 22.204 0.3 . 1 . . . A 14 LEU CD2 . 25574 1 116 . 1 1 15 15 CYS H H 1 9.046 0.020 . 1 . . . A 15 CYS H . 25574 1 117 . 1 1 15 15 CYS HA H 1 4.442 0.020 . 1 . . . A 15 CYS HA . 25574 1 118 . 1 1 15 15 CYS HB2 H 1 2.551 0.020 . 1 . . . A 15 CYS HB2 . 25574 1 119 . 1 1 15 15 CYS HB3 H 1 3.746 0.020 . 1 . . . A 15 CYS HB3 . 25574 1 120 . 1 1 15 15 CYS CA C 13 54.052 0.3 . 1 . . . A 15 CYS CA . 25574 1 121 . 1 1 15 15 CYS CB C 13 50.309 0.3 . 1 . . . A 15 CYS CB . 25574 1 122 . 1 1 16 16 CYS H H 1 8.685 0.020 . 1 . . . A 16 CYS H . 25574 1 123 . 1 1 16 16 CYS HA H 1 4.800 0.020 . 1 . . . A 16 CYS HA . 25574 1 124 . 1 1 16 16 CYS HB2 H 1 2.758 0.020 . 2 . . . A 16 CYS HB2 . 25574 1 125 . 1 1 16 16 CYS HB3 H 1 2.896 0.020 . 2 . . . A 16 CYS HB3 . 25574 1 126 . 1 1 16 16 CYS CA C 13 55.835 0.3 . 1 . . . A 16 CYS CA . 25574 1 127 . 1 1 16 16 CYS CB C 13 41.284 0.3 . 1 . . . A 16 CYS CB . 25574 1 128 . 1 1 17 17 SER H H 1 9.830 0.020 . 1 . . . A 17 SER H . 25574 1 129 . 1 1 17 17 SER HA H 1 4.892 0.020 . 1 . . . A 17 SER HA . 25574 1 130 . 1 1 17 17 SER HB2 H 1 4.359 0.020 . 1 . . . A 17 SER HB2 . 25574 1 131 . 1 1 17 17 SER HB3 H 1 4.304 0.020 . 1 . . . A 17 SER HB3 . 25574 1 132 . 1 1 17 17 SER HG H 1 6.276 0.020 . 1 . . . A 17 SER HG . 25574 1 133 . 1 1 17 17 SER CA C 13 57.178 0.3 . 1 . . . A 17 SER CA . 25574 1 134 . 1 1 17 17 SER CB C 13 66.501 0.3 . 1 . . . A 17 SER CB . 25574 1 135 . 1 1 18 18 LYS H H 1 8.916 0.020 . 1 . . . A 18 LYS H . 25574 1 136 . 1 1 18 18 LYS HA H 1 4.021 0.020 . 1 . . . A 18 LYS HA . 25574 1 137 . 1 1 18 18 LYS HB2 H 1 1.473 0.020 . 2 . . . A 18 LYS HB2 . 25574 1 138 . 1 1 18 18 LYS HB3 H 1 1.541 0.020 . 2 . . . A 18 LYS HB3 . 25574 1 139 . 1 1 18 18 LYS HG2 H 1 0.665 0.020 . 2 . . . A 18 LYS HG2 . 25574 1 140 . 1 1 18 18 LYS HG3 H 1 1.048 0.020 . 2 . . . A 18 LYS HG3 . 25574 1 141 . 1 1 18 18 LYS HD2 H 1 1.440 0.020 . 1 . . . A 18 LYS HD2 . 25574 1 142 . 1 1 18 18 LYS HD3 H 1 1.440 0.020 . 1 . . . A 18 LYS HD3 . 25574 1 143 . 1 1 18 18 LYS HE2 H 1 2.793 0.020 . 1 . . . A 18 LYS HE2 . 25574 1 144 . 1 1 18 18 LYS HE3 H 1 2.793 0.020 . 1 . . . A 18 LYS HE3 . 25574 1 145 . 1 1 18 18 LYS CA C 13 57.853 0.3 . 1 . . . A 18 LYS CA . 25574 1 146 . 1 1 18 18 LYS CB C 13 31.323 0.3 . 1 . . . A 18 LYS CB . 25574 1 147 . 1 1 18 18 LYS CG C 13 23.568 0.3 . 1 . . . A 18 LYS CG . 25574 1 148 . 1 1 18 18 LYS CD C 13 28.764 0.3 . 1 . . . A 18 LYS CD . 25574 1 149 . 1 1 18 18 LYS CE C 13 41.491 0.3 . 1 . . . A 18 LYS CE . 25574 1 150 . 1 1 19 19 TYR H H 1 7.406 0.020 . 1 . . . A 19 TYR H . 25574 1 151 . 1 1 19 19 TYR HA H 1 4.627 0.020 . 1 . . . A 19 TYR HA . 25574 1 152 . 1 1 19 19 TYR HB2 H 1 2.703 0.020 . 1 . . . A 19 TYR HB2 . 25574 1 153 . 1 1 19 19 TYR HB3 H 1 3.531 0.020 . 1 . . . A 19 TYR HB3 . 25574 1 154 . 1 1 19 19 TYR HD1 H 1 7.126 0.020 . 1 . . . A 19 TYR HD1 . 25574 1 155 . 1 1 19 19 TYR HD2 H 1 7.126 0.020 . 1 . . . A 19 TYR HD2 . 25574 1 156 . 1 1 19 19 TYR HE1 H 1 6.807 0.020 . 1 . . . A 19 TYR HE1 . 25574 1 157 . 1 1 19 19 TYR HE2 H 1 6.807 0.020 . 1 . . . A 19 TYR HE2 . 25574 1 158 . 1 1 19 19 TYR CA C 13 56.866 0.3 . 1 . . . A 19 TYR CA . 25574 1 159 . 1 1 19 19 TYR CB C 13 38.390 0.3 . 1 . . . A 19 TYR CB . 25574 1 160 . 1 1 19 19 TYR CD1 C 13 132.683 0.3 . 1 . . . A 19 TYR CD1 . 25574 1 161 . 1 1 19 19 TYR CD2 C 13 132.683 0.3 . 1 . . . A 19 TYR CD2 . 25574 1 162 . 1 1 19 19 TYR CE1 C 13 117.920 0.3 . 1 . . . A 19 TYR CE1 . 25574 1 163 . 1 1 19 19 TYR CE2 C 13 117.920 0.3 . 1 . . . A 19 TYR CE2 . 25574 1 164 . 1 1 20 20 GLY H H 1 7.960 0.020 . 1 . . . A 20 GLY H . 25574 1 165 . 1 1 20 20 GLY HA2 H 1 3.545 0.020 . 2 . . . A 20 GLY HA2 . 25574 1 166 . 1 1 20 20 GLY HA3 H 1 3.957 0.020 . 2 . . . A 20 GLY HA3 . 25574 1 167 . 1 1 20 20 GLY CA C 13 46.476 0.3 . 1 . . . A 20 GLY CA . 25574 1 168 . 1 1 21 21 TYR H H 1 7.518 0.020 . 1 . . . A 21 TYR H . 25574 1 169 . 1 1 21 21 TYR HA H 1 5.067 0.020 . 1 . . . A 21 TYR HA . 25574 1 170 . 1 1 21 21 TYR HB2 H 1 2.863 0.020 . 1 . . . A 21 TYR HB2 . 25574 1 171 . 1 1 21 21 TYR HB3 H 1 3.254 0.020 . 1 . . . A 21 TYR HB3 . 25574 1 172 . 1 1 21 21 TYR HD1 H 1 6.901 0.020 . 1 . . . A 21 TYR HD1 . 25574 1 173 . 1 1 21 21 TYR HD2 H 1 6.901 0.020 . 1 . . . A 21 TYR HD2 . 25574 1 174 . 1 1 21 21 TYR HE1 H 1 6.775 0.020 . 1 . . . A 21 TYR HE1 . 25574 1 175 . 1 1 21 21 TYR HE2 H 1 6.775 0.020 . 1 . . . A 21 TYR HE2 . 25574 1 176 . 1 1 21 21 TYR CA C 13 57.097 0.3 . 1 . . . A 21 TYR CA . 25574 1 177 . 1 1 21 21 TYR CB C 13 42.270 0.3 . 1 . . . A 21 TYR CB . 25574 1 178 . 1 1 21 21 TYR CD1 C 13 133.097 0.3 . 1 . . . A 21 TYR CD1 . 25574 1 179 . 1 1 21 21 TYR CD2 C 13 133.097 0.3 . 1 . . . A 21 TYR CD2 . 25574 1 180 . 1 1 21 21 TYR CE1 C 13 117.890 0.3 . 1 . . . A 21 TYR CE1 . 25574 1 181 . 1 1 21 21 TYR CE2 C 13 117.890 0.3 . 1 . . . A 21 TYR CE2 . 25574 1 182 . 1 1 22 22 CYS H H 1 8.725 0.020 . 1 . . . A 22 CYS H . 25574 1 183 . 1 1 22 22 CYS HA H 1 5.564 0.020 . 1 . . . A 22 CYS HA . 25574 1 184 . 1 1 22 22 CYS HB2 H 1 2.757 0.020 . 1 . . . A 22 CYS HB2 . 25574 1 185 . 1 1 22 22 CYS HB3 H 1 2.712 0.020 . 1 . . . A 22 CYS HB3 . 25574 1 186 . 1 1 22 22 CYS CA C 13 54.074 0.3 . 1 . . . A 22 CYS CA . 25574 1 187 . 1 1 22 22 CYS CB C 13 43.146 0.3 . 1 . . . A 22 CYS CB . 25574 1 188 . 1 1 23 23 GLY H H 1 8.751 0.020 . 1 . . . A 23 GLY H . 25574 1 189 . 1 1 23 23 GLY HA2 H 1 3.563 0.020 . 1 . . . A 23 GLY HA2 . 25574 1 190 . 1 1 23 23 GLY HA3 H 1 1.937 0.020 . 1 . . . A 23 GLY HA3 . 25574 1 191 . 1 1 23 23 GLY CA C 13 45.008 0.3 . 1 . . . A 23 GLY CA . 25574 1 192 . 1 1 24 24 SER H H 1 7.967 0.020 . 1 . . . A 24 SER H . 25574 1 193 . 1 1 24 24 SER HA H 1 5.091 0.020 . 1 . . . A 24 SER HA . 25574 1 194 . 1 1 24 24 SER HB2 H 1 3.680 0.020 . 2 . . . A 24 SER HB2 . 25574 1 195 . 1 1 24 24 SER HB3 H 1 3.733 0.020 . 2 . . . A 24 SER HB3 . 25574 1 196 . 1 1 24 24 SER CA C 13 56.600 0.3 . 1 . . . A 24 SER CA . 25574 1 197 . 1 1 24 24 SER CB C 13 65.722 0.3 . 1 . . . A 24 SER CB . 25574 1 198 . 1 1 25 25 GLY H H 1 8.271 0.020 . 1 . . . A 25 GLY H . 25574 1 199 . 1 1 25 25 GLY HA2 H 1 3.951 0.020 . 1 . . . A 25 GLY HA2 . 25574 1 200 . 1 1 25 25 GLY HA3 H 1 4.536 0.020 . 1 . . . A 25 GLY HA3 . 25574 1 201 . 1 1 25 25 GLY CA C 13 44.720 0.3 . 1 . . . A 25 GLY CA . 25574 1 202 . 1 1 26 26 PRO HA H 1 4.290 0.020 . 1 . . . A 26 PRO HA . 25574 1 203 . 1 1 26 26 PRO HB2 H 1 1.921 0.020 . 1 . . . A 26 PRO HB2 . 25574 1 204 . 1 1 26 26 PRO HB3 H 1 2.317 0.020 . 1 . . . A 26 PRO HB3 . 25574 1 205 . 1 1 26 26 PRO HG2 H 1 2.069 0.020 . 1 . . . A 26 PRO HG2 . 25574 1 206 . 1 1 26 26 PRO HG3 H 1 2.003 0.020 . 1 . . . A 26 PRO HG3 . 25574 1 207 . 1 1 26 26 PRO HD2 H 1 3.787 0.020 . 1 . . . A 26 PRO HD2 . 25574 1 208 . 1 1 26 26 PRO HD3 H 1 3.630 0.020 . 1 . . . A 26 PRO HD3 . 25574 1 209 . 1 1 26 26 PRO CA C 13 65.282 0.3 . 1 . . . A 26 PRO CA . 25574 1 210 . 1 1 26 26 PRO CB C 13 31.904 0.3 . 1 . . . A 26 PRO CB . 25574 1 211 . 1 1 26 26 PRO CG C 13 27.140 0.3 . 1 . . . A 26 PRO CG . 25574 1 212 . 1 1 26 26 PRO CD C 13 49.753 0.3 . 1 . . . A 26 PRO CD . 25574 1 213 . 1 1 27 27 ALA H H 1 8.685 0.020 . 1 . . . A 27 ALA H . 25574 1 214 . 1 1 27 27 ALA HA H 1 4.108 0.020 . 1 . . . A 27 ALA HA . 25574 1 215 . 1 1 27 27 ALA HB1 H 1 1.258 0.020 . 1 . . . A 27 ALA HB1 . 25574 1 216 . 1 1 27 27 ALA HB2 H 1 1.258 0.020 . 1 . . . A 27 ALA HB2 . 25574 1 217 . 1 1 27 27 ALA HB3 H 1 1.258 0.020 . 1 . . . A 27 ALA HB3 . 25574 1 218 . 1 1 27 27 ALA CA C 13 53.743 0.3 . 1 . . . A 27 ALA CA . 25574 1 219 . 1 1 27 27 ALA CB C 13 17.939 0.3 . 1 . . . A 27 ALA CB . 25574 1 220 . 1 1 28 28 TYR H H 1 7.708 0.020 . 1 . . . A 28 TYR H . 25574 1 221 . 1 1 28 28 TYR HA H 1 4.119 0.020 . 1 . . . A 28 TYR HA . 25574 1 222 . 1 1 28 28 TYR HB2 H 1 2.444 0.020 . 1 . . . A 28 TYR HB2 . 25574 1 223 . 1 1 28 28 TYR HB3 H 1 2.838 0.020 . 1 . . . A 28 TYR HB3 . 25574 1 224 . 1 1 28 28 TYR HD1 H 1 7.180 0.020 . 1 . . . A 28 TYR HD1 . 25574 1 225 . 1 1 28 28 TYR HD2 H 1 7.180 0.020 . 1 . . . A 28 TYR HD2 . 25574 1 226 . 1 1 28 28 TYR HE1 H 1 6.680 0.020 . 1 . . . A 28 TYR HE1 . 25574 1 227 . 1 1 28 28 TYR HE2 H 1 6.680 0.020 . 1 . . . A 28 TYR HE2 . 25574 1 228 . 1 1 28 28 TYR CA C 13 51.764 0.3 . 1 . . . A 28 TYR CA . 25574 1 229 . 1 1 28 28 TYR CB C 13 41.164 0.3 . 1 . . . A 28 TYR CB . 25574 1 230 . 1 1 28 28 TYR CD1 C 13 134.216 0.3 . 1 . . . A 28 TYR CD1 . 25574 1 231 . 1 1 28 28 TYR CD2 C 13 134.216 0.3 . 1 . . . A 28 TYR CD2 . 25574 1 232 . 1 1 28 28 TYR CE1 C 13 117.732 0.3 . 1 . . . A 28 TYR CE1 . 25574 1 233 . 1 1 28 28 TYR CE2 C 13 117.732 0.3 . 1 . . . A 28 TYR CE2 . 25574 1 234 . 1 1 29 29 CYS H H 1 8.470 0.020 . 1 . . . A 29 CYS H . 25574 1 235 . 1 1 29 29 CYS HA H 1 4.521 0.020 . 1 . . . A 29 CYS HA . 25574 1 236 . 1 1 29 29 CYS HB2 H 1 2.765 0.020 . 1 . . . A 29 CYS HB2 . 25574 1 237 . 1 1 29 29 CYS HB3 H 1 3.268 0.020 . 1 . . . A 29 CYS HB3 . 25574 1 238 . 1 1 29 29 CYS CA C 13 54.982 0.3 . 1 . . . A 29 CYS CA . 25574 1 239 . 1 1 29 29 CYS CB C 13 43.058 0.3 . 1 . . . A 29 CYS CB . 25574 1 240 . 1 1 30 30 GLY H H 1 7.777 0.020 . 1 . . . A 30 GLY H . 25574 1 241 . 1 1 30 30 GLY HA2 H 1 3.721 0.020 . 2 . . . A 30 GLY HA2 . 25574 1 242 . 1 1 30 30 GLY HA3 H 1 3.790 0.020 . 2 . . . A 30 GLY HA3 . 25574 1 243 . 1 1 30 30 GLY CA C 13 45.994 0.3 . 1 . . . A 30 GLY CA . 25574 1 stop_ save_