data_34619 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34619 _Entry.Title ; NMR structure of the Anemonia erythraea AeTX-K toxin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-04-28 _Entry.Accession_date 2021-04-28 _Entry.Last_release_date 2021-05-20 _Entry.Original_release_date 2021-05-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Qasim A. . . . 34619 2 N. Qassem N. . . . 34619 3 J. Chill J. H. . . 34619 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Sea anemone Kv channel blockers' . 34619 TOXIN . 34619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 34619 '15N chemical shifts' 29 34619 '1H chemical shifts' 196 34619 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-12-28 2021-04-28 update BMRB 'update entry citation' 34619 1 . . 2022-04-01 2021-04-28 original author 'original release' 34619 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7OD2 'BMRB Entry Tracking System' 34619 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34619 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38102952 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Selective block of human Kv1.1 channels and an epilepsy-associated gain-of-function mutation by AETX-K peptide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e23381 _Citation.Page_last e23381 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ruiming Zhao R. . . . 34619 1 2 Arwa Qasim A. . . . 34619 1 3 Punyanuch Sophanpanichkul P. . . . 34619 1 4 Hui Dai H. . . . 34619 1 5 Maha Nayak M. . . . 34619 1 6 Inbal Sher I. . . . 34619 1 7 Jordan Chill J. . . . 34619 1 8 Steve Goldstein . . . . 34619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34619 _Assembly.ID 1 _Assembly.Name Kappa-actitoxin-Aer3a _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 34619 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 34619 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 34619 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 34619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34619 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACKDYLPKSECTQFRCRTSM KYKYTNCKKTCGTC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3998.740 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AnerK common 34619 1 Kappa-AITX-Aer3a common 34619 1 'Potassium channel toxin AETX K' common 34619 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 2 ALA . 34619 1 2 3 CYS . 34619 1 3 4 LYS . 34619 1 4 5 ASP . 34619 1 5 6 TYR . 34619 1 6 7 LEU . 34619 1 7 8 PRO . 34619 1 8 9 LYS . 34619 1 9 10 SER . 34619 1 10 11 GLU . 34619 1 11 12 CYS . 34619 1 12 13 THR . 34619 1 13 14 GLN . 34619 1 14 15 PHE . 34619 1 15 16 ARG . 34619 1 16 17 CYS . 34619 1 17 18 ARG . 34619 1 18 19 THR . 34619 1 19 20 SER . 34619 1 20 21 MET . 34619 1 21 22 LYS . 34619 1 22 23 TYR . 34619 1 23 24 LYS . 34619 1 24 25 TYR . 34619 1 25 26 THR . 34619 1 26 27 ASN . 34619 1 27 28 CYS . 34619 1 28 29 LYS . 34619 1 29 30 LYS . 34619 1 30 31 THR . 34619 1 31 32 CYS . 34619 1 32 33 GLY . 34619 1 33 34 THR . 34619 1 34 35 CYS . 34619 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 34619 1 . CYS 2 2 34619 1 . LYS 3 3 34619 1 . ASP 4 4 34619 1 . TYR 5 5 34619 1 . LEU 6 6 34619 1 . PRO 7 7 34619 1 . LYS 8 8 34619 1 . SER 9 9 34619 1 . GLU 10 10 34619 1 . CYS 11 11 34619 1 . THR 12 12 34619 1 . GLN 13 13 34619 1 . PHE 14 14 34619 1 . ARG 15 15 34619 1 . CYS 16 16 34619 1 . ARG 17 17 34619 1 . THR 18 18 34619 1 . SER 19 19 34619 1 . MET 20 20 34619 1 . LYS 21 21 34619 1 . TYR 22 22 34619 1 . LYS 23 23 34619 1 . TYR 24 24 34619 1 . THR 25 25 34619 1 . ASN 26 26 34619 1 . CYS 27 27 34619 1 . LYS 28 28 34619 1 . LYS 29 29 34619 1 . THR 30 30 34619 1 . CYS 31 31 34619 1 . GLY 32 32 34619 1 . THR 33 33 34619 1 . CYS 34 34 34619 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 34619 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 48400 organism . 'Anemonia erythraea' 'Sea anemone' . . Eukaryota Metazoa Anemonia erythraea . . . . . . . . . . . . . 34619 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 34619 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21' . . 511693 . . . . . . . . pET-32a . . . 34619 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34619 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 7 % [U-99% 2H] D2O, 93 % H2O, 0.01 % sodium azide, 20 mM sodium phosphate, 10 mM sodium chloride, 0.4 mM [U-98% 15N] AeTX-K toxin, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 34619 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 34619 1 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 34619 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34619 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 34619 1 6 'AeTX-K toxin' '[U-98% 15N]' . . 1 $entity_1 . . 0.4 . . mM . . . . 34619 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34619 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 7 % [U-99% 2H] D2O, 93 % H2O, 0.01 % sodium azide, 20 mM sodium phosphate, 10 mM sodium chloride, 0.4 mM AeTX-K toxin, 93% H2O/7% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 34619 2 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 34619 2 3 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 34619 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34619 2 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 34619 2 6 'AeTX-K toxin' 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34619 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 34619 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 % [U-99% 2H] D2O, 0.01 % sodium azide, 20 mM sodium phosphate, 10 mM sodium chloride, 0.4 mM AeTX-K toxin, 100% D2O' _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 D2O '[U-99% 2H]' . . . . . . 100 . . % . . . . 34619 3 2 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 34619 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34619 3 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 34619 3 5 'AeTX-K toxin' 'natural abundance' . . 1 $entity_1 . . 0.4 . . mM . . . . 34619 3 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 34619 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 46 . mM 34619 1 pH 5.7 . pH 34619 1 pressure 1 . atm 34619 1 temperature 298 . K 34619 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34619 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34619 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34619 1 collection . 34619 1 'data analysis' . 34619 1 'peak picking' . 34619 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34619 _Software.ID 2 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34619 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34619 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX700 _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 34619 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker DRX700 . 700 . . . 34619 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 34619 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 6 '2D 1H-1H COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 7 '2D 1H-13C HMQC' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34619 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 internal direct 0.25144953 . . . . . 34619 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 34619 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.1013291 . . . . . 34619 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 34619 1 2 '2D 1H-1H TOCSY' . . . 34619 1 3 '2D 1H-1H TOCSY' . . . 34619 1 4 '2D 1H-1H NOESY' . . . 34619 1 5 '2D 1H-1H NOESY' . . . 34619 1 6 '2D 1H-1H COSY' . . . 34619 1 7 '2D 1H-13C HMQC' . . . 34619 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA CB C 13 19.3 0.1 . 1 . . . . A 2 ALA CB . 34619 1 2 . 1 . 1 2 2 CYS HA H 1 4.858 0.01 . 1 . . . . A 3 CYS HA . 34619 1 3 . 1 . 1 2 2 CYS HB2 H 1 3.278 0.01 . 2 . . . . A 3 CYS HB2 . 34619 1 4 . 1 . 1 2 2 CYS HB3 H 1 2.958 0.01 . 2 . . . . A 3 CYS HB3 . 34619 1 5 . 1 . 1 2 2 CYS CA C 13 54.8 0.1 . 1 . . . . A 3 CYS CA . 34619 1 6 . 1 . 1 2 2 CYS CB C 13 36 0.1 . 1 . . . . A 3 CYS CB . 34619 1 7 . 1 . 1 3 3 LYS H H 1 8.238 0.01 . 1 . . . . A 4 LYS H . 34619 1 8 . 1 . 1 3 3 LYS HA H 1 4.578 0.01 . 1 . . . . A 4 LYS HA . 34619 1 9 . 1 . 1 3 3 LYS HB2 H 1 1.698 0.01 . 2 . . . . A 4 LYS HB2 . 34619 1 10 . 1 . 1 3 3 LYS HB3 H 1 1.828 0.01 . 2 . . . . A 4 LYS HB3 . 34619 1 11 . 1 . 1 3 3 LYS HG3 H 1 1.398 0.01 . 2 . . . . A 4 LYS HG3 . 34619 1 12 . 1 . 1 3 3 LYS HD3 H 1 1.098 0.01 . 2 . . . . A 4 LYS HD3 . 34619 1 13 . 1 . 1 3 3 LYS HE3 H 1 2.998 0.01 . 2 . . . . A 4 LYS HE3 . 34619 1 14 . 1 . 1 3 3 LYS CA C 13 54.8 0.1 . 1 . . . . A 4 LYS CA . 34619 1 15 . 1 . 1 3 3 LYS CB C 13 35.5 0.1 . 1 . . . . A 4 LYS CB . 34619 1 16 . 1 . 1 3 3 LYS N N 15 125.2 0.1 . 1 . . . . A 4 LYS N . 34619 1 17 . 1 . 1 4 4 ASP H H 1 8.648 0.01 . 1 . . . . A 5 ASP H . 34619 1 18 . 1 . 1 4 4 ASP HA H 1 4.928 0.01 . 1 . . . . A 5 ASP HA . 34619 1 19 . 1 . 1 4 4 ASP HB2 H 1 3.228 0.01 . 2 . . . . A 5 ASP HB2 . 34619 1 20 . 1 . 1 4 4 ASP HB3 H 1 2.738 0.01 . 2 . . . . A 5 ASP HB3 . 34619 1 21 . 1 . 1 4 4 ASP CA C 13 54.4 0.1 . 1 . . . . A 5 ASP CA . 34619 1 22 . 1 . 1 4 4 ASP N N 15 121.1 0.1 . 1 . . . . A 5 ASP N . 34619 1 23 . 1 . 1 5 5 TYR H H 1 8.708 0.01 . 1 . . . . A 6 TYR H . 34619 1 24 . 1 . 1 5 5 TYR HA H 1 4.798 0.01 . 1 . . . . A 6 TYR HA . 34619 1 25 . 1 . 1 5 5 TYR HB2 H 1 3.398 0.01 . 2 . . . . A 6 TYR HB2 . 34619 1 26 . 1 . 1 5 5 TYR HB3 H 1 3.118 0.01 . 2 . . . . A 6 TYR HB3 . 34619 1 27 . 1 . 1 5 5 TYR HD2 H 1 7.238 0.01 . 3 . . . . A 6 TYR HD2 . 34619 1 28 . 1 . 1 5 5 TYR HE2 H 1 6.918 0.01 . 3 . . . . A 6 TYR HE2 . 34619 1 29 . 1 . 1 5 5 TYR CA C 13 57.7 0.1 . 1 . . . . A 6 TYR CA . 34619 1 30 . 1 . 1 5 5 TYR N N 15 121.5 0.1 . 1 . . . . A 6 TYR N . 34619 1 31 . 1 . 1 6 6 LEU H H 1 7.138 0.01 . 1 . . . . A 7 LEU H . 34619 1 32 . 1 . 1 6 6 LEU HA H 1 4.758 0.01 . 1 . . . . A 7 LEU HA . 34619 1 33 . 1 . 1 6 6 LEU HB2 H 1 1.588 0.01 . 2 . . . . A 7 LEU HB2 . 34619 1 34 . 1 . 1 6 6 LEU HB3 H 1 1.758 0.01 . 2 . . . . A 7 LEU HB3 . 34619 1 35 . 1 . 1 6 6 LEU HG H 1 1.508 0.01 . 1 . . . . A 7 LEU HG . 34619 1 36 . 1 . 1 6 6 LEU HD11 H 1 0.968 0.01 . 2 . . . . A 7 LEU HD11 . 34619 1 37 . 1 . 1 6 6 LEU HD12 H 1 0.968 0.01 . 2 . . . . A 7 LEU HD12 . 34619 1 38 . 1 . 1 6 6 LEU HD13 H 1 0.968 0.01 . 2 . . . . A 7 LEU HD13 . 34619 1 39 . 1 . 1 6 6 LEU HD21 H 1 0.928 0.01 . 2 . . . . A 7 LEU HD21 . 34619 1 40 . 1 . 1 6 6 LEU HD22 H 1 0.928 0.01 . 2 . . . . A 7 LEU HD22 . 34619 1 41 . 1 . 1 6 6 LEU HD23 H 1 0.928 0.01 . 2 . . . . A 7 LEU HD23 . 34619 1 42 . 1 . 1 6 6 LEU CA C 13 51.8 0.1 . 1 . . . . A 7 LEU CA . 34619 1 43 . 1 . 1 6 6 LEU N N 15 118.7 0.1 . 1 . . . . A 7 LEU N . 34619 1 44 . 1 . 1 7 7 PRO HA H 1 4.508 0.01 . 1 . . . . A 8 PRO HA . 34619 1 45 . 1 . 1 7 7 PRO HB2 H 1 2.028 0.01 . 2 . . . . A 8 PRO HB2 . 34619 1 46 . 1 . 1 7 7 PRO HB3 H 1 2.518 0.01 . 2 . . . . A 8 PRO HB3 . 34619 1 47 . 1 . 1 7 7 PRO HG2 H 1 2.078 0.01 . 2 . . . . A 8 PRO HG2 . 34619 1 48 . 1 . 1 7 7 PRO HG3 H 1 2.078 0.01 . 2 . . . . A 8 PRO HG3 . 34619 1 49 . 1 . 1 7 7 PRO HD2 H 1 3.458 0.01 . 2 . . . . A 8 PRO HD2 . 34619 1 50 . 1 . 1 7 7 PRO HD3 H 1 3.758 0.01 . 2 . . . . A 8 PRO HD3 . 34619 1 51 . 1 . 1 7 7 PRO CA C 13 60.7 0.1 . 1 . . . . A 8 PRO CA . 34619 1 52 . 1 . 1 8 8 LYS H H 1 8.478 0.01 . 1 . . . . A 9 LYS H . 34619 1 53 . 1 . 1 8 8 LYS HA H 1 4.128 0.01 . 1 . . . . A 9 LYS HA . 34619 1 54 . 1 . 1 8 8 LYS HB2 H 1 1.868 0.01 . 2 . . . . A 9 LYS HB2 . 34619 1 55 . 1 . 1 8 8 LYS HB3 H 1 1.948 0.01 . 2 . . . . A 9 LYS HB3 . 34619 1 56 . 1 . 1 8 8 LYS HG3 H 1 1.748 0.01 . 2 . . . . A 9 LYS HG3 . 34619 1 57 . 1 . 1 8 8 LYS HD3 H 1 1.558 0.01 . 2 . . . . A 9 LYS HD3 . 34619 1 58 . 1 . 1 8 8 LYS HE3 H 1 3.358 0.01 . 2 . . . . A 9 LYS HE3 . 34619 1 59 . 1 . 1 8 8 LYS CA C 13 58.5 0.1 . 1 . . . . A 9 LYS CA . 34619 1 60 . 1 . 1 8 8 LYS N N 15 122.6 0.1 . 1 . . . . A 9 LYS N . 34619 1 61 . 1 . 1 9 9 SER H H 1 8.138 0.01 . 1 . . . . A 10 SER H . 34619 1 62 . 1 . 1 9 9 SER HA H 1 4.068 0.01 . 1 . . . . A 10 SER HA . 34619 1 63 . 1 . 1 9 9 SER HB2 H 1 3.898 0.01 . 2 . . . . A 10 SER HB2 . 34619 1 64 . 1 . 1 9 9 SER HB3 H 1 3.968 0.01 . 2 . . . . A 10 SER HB3 . 34619 1 65 . 1 . 1 9 9 SER CA C 13 60.2 0.1 . 1 . . . . A 10 SER CA . 34619 1 66 . 1 . 1 9 9 SER CB C 13 62.1 0.1 . 1 . . . . A 10 SER CB . 34619 1 67 . 1 . 1 9 9 SER N N 15 110.9 0.1 . 1 . . . . A 10 SER N . 34619 1 68 . 1 . 1 10 10 GLU H H 1 7.798 0.01 . 1 . . . . A 11 GLU H . 34619 1 69 . 1 . 1 10 10 GLU HA H 1 4.438 0.01 . 1 . . . . A 11 GLU HA . 34619 1 70 . 1 . 1 10 10 GLU HB2 H 1 2.278 0.01 . 2 . . . . A 11 GLU HB2 . 34619 1 71 . 1 . 1 10 10 GLU HB3 H 1 2.128 0.01 . 2 . . . . A 11 GLU HB3 . 34619 1 72 . 1 . 1 10 10 GLU HG2 H 1 2.478 0.01 . 2 . . . . A 11 GLU HG2 . 34619 1 73 . 1 . 1 10 10 GLU HG3 H 1 2.388 0.01 . 2 . . . . A 11 GLU HG3 . 34619 1 74 . 1 . 1 10 10 GLU CA C 13 55.8 0.1 . 1 . . . . A 11 GLU CA . 34619 1 75 . 1 . 1 10 10 GLU N N 15 117.8 0.1 . 1 . . . . A 11 GLU N . 34619 1 76 . 1 . 1 11 11 CYS H H 1 7.628 0.01 . 1 . . . . A 12 CYS H . 34619 1 77 . 1 . 1 11 11 CYS HA H 1 5.138 0.01 . 1 . . . . A 12 CYS HA . 34619 1 78 . 1 . 1 11 11 CYS HB2 H 1 2.828 0.01 . 2 . . . . A 12 CYS HB2 . 34619 1 79 . 1 . 1 11 11 CYS HB3 H 1 2.888 0.01 . 2 . . . . A 12 CYS HB3 . 34619 1 80 . 1 . 1 11 11 CYS CA C 13 52.3 0.1 . 1 . . . . A 12 CYS CA . 34619 1 81 . 1 . 1 11 11 CYS N N 15 119.9 0.1 . 1 . . . . A 12 CYS N . 34619 1 82 . 1 . 1 12 12 THR H H 1 6.948 0.01 . 1 . . . . A 13 THR H . 34619 1 83 . 1 . 1 12 12 THR HA H 1 4.568 0.01 . 1 . . . . A 13 THR HA . 34619 1 84 . 1 . 1 12 12 THR HB H 1 4.648 0.01 . 1 . . . . A 13 THR HB . 34619 1 85 . 1 . 1 12 12 THR HG21 H 1 1.218 0.01 . 1 . . . . A 13 THR HG21 . 34619 1 86 . 1 . 1 12 12 THR HG22 H 1 1.218 0.01 . 1 . . . . A 13 THR HG22 . 34619 1 87 . 1 . 1 12 12 THR HG23 H 1 1.218 0.01 . 1 . . . . A 13 THR HG23 . 34619 1 88 . 1 . 1 12 12 THR CA C 13 59.6 0.1 . 1 . . . . A 13 THR CA . 34619 1 89 . 1 . 1 12 12 THR CB C 13 70.9 0.1 . 1 . . . . A 13 THR CB . 34619 1 90 . 1 . 1 12 12 THR N N 15 110.1 0.1 . 1 . . . . A 13 THR N . 34619 1 91 . 1 . 1 13 13 GLN H H 1 8.968 0.01 . 1 . . . . A 14 GLN H . 34619 1 92 . 1 . 1 13 13 GLN HA H 1 3.858 0.01 . 1 . . . . A 14 GLN HA . 34619 1 93 . 1 . 1 13 13 GLN HB2 H 1 2.168 0.01 . 2 . . . . A 14 GLN HB2 . 34619 1 94 . 1 . 1 13 13 GLN HB3 H 1 2.038 0.01 . 2 . . . . A 14 GLN HB3 . 34619 1 95 . 1 . 1 13 13 GLN HG3 H 1 2.488 0.01 . 2 . . . . A 14 GLN HG3 . 34619 1 96 . 1 . 1 13 13 GLN HE21 H 1 7.668 0.01 . 2 . . . . A 14 GLN HE21 . 34619 1 97 . 1 . 1 13 13 GLN HE22 H 1 6.748 0.01 . 2 . . . . A 14 GLN HE22 . 34619 1 98 . 1 . 1 13 13 GLN CA C 13 59 0.1 . 1 . . . . A 14 GLN CA . 34619 1 99 . 1 . 1 13 13 GLN N N 15 120.6 0.1 . 1 . . . . A 14 GLN N . 34619 1 100 . 1 . 1 14 14 PHE H H 1 8.408 0.01 . 1 . . . . A 15 PHE H . 34619 1 101 . 1 . 1 14 14 PHE HA H 1 4.178 0.01 . 1 . . . . A 15 PHE HA . 34619 1 102 . 1 . 1 14 14 PHE HB2 H 1 3.298 0.01 . 2 . . . . A 15 PHE HB2 . 34619 1 103 . 1 . 1 14 14 PHE HB3 H 1 2.818 0.01 . 2 . . . . A 15 PHE HB3 . 34619 1 104 . 1 . 1 14 14 PHE HD2 H 1 7.128 0.01 . 3 . . . . A 15 PHE HD2 . 34619 1 105 . 1 . 1 14 14 PHE HE2 H 1 7.338 0.01 . 3 . . . . A 15 PHE HE2 . 34619 1 106 . 1 . 1 14 14 PHE HZ H 1 7.338 0.01 . 1 . . . . A 15 PHE HZ . 34619 1 107 . 1 . 1 14 14 PHE CA C 13 61.3 0.1 . 1 . . . . A 15 PHE CA . 34619 1 108 . 1 . 1 14 14 PHE N N 15 118.2 0.1 . 1 . . . . A 15 PHE N . 34619 1 109 . 1 . 1 15 15 ARG H H 1 7.588 0.01 . 1 . . . . A 16 ARG H . 34619 1 110 . 1 . 1 15 15 ARG HA H 1 3.658 0.01 . 1 . . . . A 16 ARG HA . 34619 1 111 . 1 . 1 15 15 ARG HB2 H 1 1.638 0.01 . 2 . . . . A 16 ARG HB2 . 34619 1 112 . 1 . 1 15 15 ARG HB3 H 1 1.858 0.01 . 2 . . . . A 16 ARG HB3 . 34619 1 113 . 1 . 1 15 15 ARG HG2 H 1 1.278 0.01 . 2 . . . . A 16 ARG HG2 . 34619 1 114 . 1 . 1 15 15 ARG HG3 H 1 1.358 0.01 . 2 . . . . A 16 ARG HG3 . 34619 1 115 . 1 . 1 15 15 ARG HD2 H 1 2.048 0.01 . 2 . . . . A 16 ARG HD2 . 34619 1 116 . 1 . 1 15 15 ARG HD3 H 1 2.568 0.01 . 2 . . . . A 16 ARG HD3 . 34619 1 117 . 1 . 1 15 15 ARG CA C 13 59.2 0.1 . 1 . . . . A 16 ARG CA . 34619 1 118 . 1 . 1 15 15 ARG N N 15 120.5 0.1 . 1 . . . . A 16 ARG N . 34619 1 119 . 1 . 1 16 16 CYS H H 1 8.108 0.01 . 1 . . . . A 17 CYS H . 34619 1 120 . 1 . 1 16 16 CYS HA H 1 4.188 0.01 . 1 . . . . A 17 CYS HA . 34619 1 121 . 1 . 1 16 16 CYS HB2 H 1 3.018 0.01 . 2 . . . . A 17 CYS HB2 . 34619 1 122 . 1 . 1 16 16 CYS HB3 H 1 3.198 0.01 . 2 . . . . A 17 CYS HB3 . 34619 1 123 . 1 . 1 16 16 CYS CA C 13 56.3 0.1 . 1 . . . . A 17 CYS CA . 34619 1 124 . 1 . 1 16 16 CYS N N 15 115.3 0.1 . 1 . . . . A 17 CYS N . 34619 1 125 . 1 . 1 17 17 ARG H H 1 7.488 0.01 . 1 . . . . A 18 ARG H . 34619 1 126 . 1 . 1 17 17 ARG HA H 1 4.218 0.01 . 1 . . . . A 18 ARG HA . 34619 1 127 . 1 . 1 17 17 ARG HB2 H 1 1.728 0.01 . 2 . . . . A 18 ARG HB2 . 34619 1 128 . 1 . 1 17 17 ARG HB3 H 1 1.848 0.01 . 2 . . . . A 18 ARG HB3 . 34619 1 129 . 1 . 1 17 17 ARG HG3 H 1 1.628 0.01 . 2 . . . . A 18 ARG HG3 . 34619 1 130 . 1 . 1 17 17 ARG HD3 H 1 3.188 0.01 . 2 . . . . A 18 ARG HD3 . 34619 1 131 . 1 . 1 17 17 ARG HE H 1 7.308 0.01 . 1 . . . . A 18 ARG HE . 34619 1 132 . 1 . 1 17 17 ARG CA C 13 57.5 0.1 . 1 . . . . A 18 ARG CA . 34619 1 133 . 1 . 1 17 17 ARG N N 15 113 0.1 . 1 . . . . A 18 ARG N . 34619 1 134 . 1 . 1 18 18 THR H H 1 7.318 0.01 . 1 . . . . A 19 THR H . 34619 1 135 . 1 . 1 18 18 THR HA H 1 4.368 0.01 . 1 . . . . A 19 THR HA . 34619 1 136 . 1 . 1 18 18 THR HB H 1 4.068 0.01 . 1 . . . . A 19 THR HB . 34619 1 137 . 1 . 1 18 18 THR HG21 H 1 0.828 0.01 . 1 . . . . A 19 THR HG21 . 34619 1 138 . 1 . 1 18 18 THR HG22 H 1 0.828 0.01 . 1 . . . . A 19 THR HG22 . 34619 1 139 . 1 . 1 18 18 THR HG23 H 1 0.828 0.01 . 1 . . . . A 19 THR HG23 . 34619 1 140 . 1 . 1 18 18 THR CA C 13 62.4 0.1 . 1 . . . . A 19 THR CA . 34619 1 141 . 1 . 1 18 18 THR CB C 13 71.3 0.1 . 1 . . . . A 19 THR CB . 34619 1 142 . 1 . 1 18 18 THR N N 15 106 0.1 . 1 . . . . A 19 THR N . 34619 1 143 . 1 . 1 19 19 SER H H 1 7.988 0.01 . 1 . . . . A 20 SER H . 34619 1 144 . 1 . 1 19 19 SER HA H 1 5.098 0.01 . 1 . . . . A 20 SER HA . 34619 1 145 . 1 . 1 19 19 SER HB2 H 1 4.058 0.01 . 2 . . . . A 20 SER HB2 . 34619 1 146 . 1 . 1 19 19 SER HB3 H 1 3.988 0.01 . 2 . . . . A 20 SER HB3 . 34619 1 147 . 1 . 1 19 19 SER CA C 13 56.1 0.1 . 1 . . . . A 20 SER CA . 34619 1 148 . 1 . 1 19 19 SER N N 15 116.8 0.1 . 1 . . . . A 20 SER N . 34619 1 149 . 1 . 1 20 20 MET HA H 1 4.498 0.01 . 1 . . . . A 21 MET HA . 34619 1 150 . 1 . 1 20 20 MET HB2 H 1 2.258 0.01 . 2 . . . . A 21 MET HB2 . 34619 1 151 . 1 . 1 20 20 MET HB3 H 1 2.308 0.01 . 2 . . . . A 21 MET HB3 . 34619 1 152 . 1 . 1 20 20 MET HG2 H 1 2.978 0.01 . 2 . . . . A 21 MET HG2 . 34619 1 153 . 1 . 1 20 20 MET HG3 H 1 2.778 0.01 . 2 . . . . A 21 MET HG3 . 34619 1 154 . 1 . 1 20 20 MET HE1 H 1 2.058 0.01 . 1 . . . . A 21 MET HE1 . 34619 1 155 . 1 . 1 20 20 MET HE2 H 1 2.058 0.01 . 1 . . . . A 21 MET HE2 . 34619 1 156 . 1 . 1 20 20 MET HE3 H 1 2.058 0.01 . 1 . . . . A 21 MET HE3 . 34619 1 157 . 1 . 1 20 20 MET CA C 13 58.2 0.1 . 1 . . . . A 21 MET CA . 34619 1 158 . 1 . 1 21 21 LYS H H 1 8.428 0.01 . 1 . . . . A 22 LYS H . 34619 1 159 . 1 . 1 21 21 LYS HA H 1 4.298 0.01 . 1 . . . . A 22 LYS HA . 34619 1 160 . 1 . 1 21 21 LYS HB2 H 1 1.708 0.01 . 2 . . . . A 22 LYS HB2 . 34619 1 161 . 1 . 1 21 21 LYS HB3 H 1 1.108 0.01 . 2 . . . . A 22 LYS HB3 . 34619 1 162 . 1 . 1 21 21 LYS HG3 H 1 1.628 0.01 . 2 . . . . A 22 LYS HG3 . 34619 1 163 . 1 . 1 21 21 LYS HD3 H 1 1.368 0.01 . 2 . . . . A 22 LYS HD3 . 34619 1 164 . 1 . 1 21 21 LYS HE3 H 1 2.978 0.01 . 2 . . . . A 22 LYS HE3 . 34619 1 165 . 1 . 1 21 21 LYS CA C 13 56.9 0.1 . 1 . . . . A 22 LYS CA . 34619 1 166 . 1 . 1 22 22 TYR H H 1 7.978 0.01 . 1 . . . . A 23 TYR H . 34619 1 167 . 1 . 1 22 22 TYR HA H 1 3.968 0.01 . 1 . . . . A 23 TYR HA . 34619 1 168 . 1 . 1 22 22 TYR HB2 H 1 2.718 0.01 . 2 . . . . A 23 TYR HB2 . 34619 1 169 . 1 . 1 22 22 TYR HB3 H 1 3.058 0.01 . 2 . . . . A 23 TYR HB3 . 34619 1 170 . 1 . 1 22 22 TYR HD2 H 1 7.518 0.01 . 3 . . . . A 23 TYR HD2 . 34619 1 171 . 1 . 1 22 22 TYR HE2 H 1 6.918 0.01 . 3 . . . . A 23 TYR HE2 . 34619 1 172 . 1 . 1 22 22 TYR CA C 13 63.4 0.1 . 1 . . . . A 23 TYR CA . 34619 1 173 . 1 . 1 22 22 TYR N N 15 119.8 0.1 . 1 . . . . A 23 TYR N . 34619 1 174 . 1 . 1 23 23 LYS H H 1 8.118 0.01 . 1 . . . . A 24 LYS H . 34619 1 175 . 1 . 1 23 23 LYS HA H 1 3.968 0.01 . 1 . . . . A 24 LYS HA . 34619 1 176 . 1 . 1 23 23 LYS HB2 H 1 1.618 0.01 . 2 . . . . A 24 LYS HB2 . 34619 1 177 . 1 . 1 23 23 LYS HB3 H 1 2.278 0.01 . 2 . . . . A 24 LYS HB3 . 34619 1 178 . 1 . 1 23 23 LYS HG2 H 1 0.278 0.01 . 2 . . . . A 24 LYS HG2 . 34619 1 179 . 1 . 1 23 23 LYS HG3 H 1 0.838 0.01 . 2 . . . . A 24 LYS HG3 . 34619 1 180 . 1 . 1 23 23 LYS HD2 H 1 1.698 0.01 . 2 . . . . A 24 LYS HD2 . 34619 1 181 . 1 . 1 23 23 LYS HD3 H 1 1.438 0.01 . 2 . . . . A 24 LYS HD3 . 34619 1 182 . 1 . 1 23 23 LYS HE3 H 1 2.708 0.01 . 2 . . . . A 24 LYS HE3 . 34619 1 183 . 1 . 1 23 23 LYS CA C 13 63 0.1 . 1 . . . . A 24 LYS CA . 34619 1 184 . 1 . 1 23 23 LYS N N 15 117.6 0.1 . 1 . . . . A 24 LYS N . 34619 1 185 . 1 . 1 24 24 TYR H H 1 8.078 0.01 . 1 . . . . A 25 TYR H . 34619 1 186 . 1 . 1 24 24 TYR HA H 1 4.568 0.01 . 1 . . . . A 25 TYR HA . 34619 1 187 . 1 . 1 24 24 TYR HB2 H 1 2.928 0.01 . 2 . . . . A 25 TYR HB2 . 34619 1 188 . 1 . 1 24 24 TYR HB3 H 1 3.298 0.01 . 2 . . . . A 25 TYR HB3 . 34619 1 189 . 1 . 1 24 24 TYR HD2 H 1 7.398 0.01 . 3 . . . . A 25 TYR HD2 . 34619 1 190 . 1 . 1 24 24 TYR HE2 H 1 6.998 0.01 . 3 . . . . A 25 TYR HE2 . 34619 1 191 . 1 . 1 24 24 TYR CA C 13 58.7 0.1 . 1 . . . . A 25 TYR CA . 34619 1 192 . 1 . 1 24 24 TYR N N 15 107.7 0.1 . 1 . . . . A 25 TYR N . 34619 1 193 . 1 . 1 25 25 THR H H 1 7.318 0.01 . 1 . . . . A 26 THR H . 34619 1 194 . 1 . 1 25 25 THR HA H 1 4.638 0.01 . 1 . . . . A 26 THR HA . 34619 1 195 . 1 . 1 25 25 THR HB H 1 4.368 0.01 . 1 . . . . A 26 THR HB . 34619 1 196 . 1 . 1 25 25 THR HG21 H 1 1.198 0.01 . 1 . . . . A 26 THR HG21 . 34619 1 197 . 1 . 1 25 25 THR HG22 H 1 1.198 0.01 . 1 . . . . A 26 THR HG22 . 34619 1 198 . 1 . 1 25 25 THR HG23 H 1 1.198 0.01 . 1 . . . . A 26 THR HG23 . 34619 1 199 . 1 . 1 25 25 THR CA C 13 65 0.1 . 1 . . . . A 26 THR CA . 34619 1 200 . 1 . 1 25 25 THR CB C 13 69.7 0.1 . 1 . . . . A 26 THR CB . 34619 1 201 . 1 . 1 25 25 THR N N 15 113 0.1 . 1 . . . . A 26 THR N . 34619 1 202 . 1 . 1 26 26 ASN H H 1 8.068 0.01 . 1 . . . . A 27 ASN H . 34619 1 203 . 1 . 1 26 26 ASN HA H 1 4.838 0.01 . 1 . . . . A 27 ASN HA . 34619 1 204 . 1 . 1 26 26 ASN HB2 H 1 2.798 0.01 . 2 . . . . A 27 ASN HB2 . 34619 1 205 . 1 . 1 26 26 ASN HB3 H 1 2.408 0.01 . 2 . . . . A 27 ASN HB3 . 34619 1 206 . 1 . 1 26 26 ASN HD21 H 1 7.02 0.01 . 2 . . . . A 27 ASN HD21 . 34619 1 207 . 1 . 1 26 26 ASN CA C 13 56.4 0.1 . 1 . . . . A 27 ASN CA . 34619 1 208 . 1 . 1 26 26 ASN N N 15 116.8 0.1 . 1 . . . . A 27 ASN N . 34619 1 209 . 1 . 1 27 27 CYS H H 1 8.278 0.01 . 1 . . . . A 28 CYS H . 34619 1 210 . 1 . 1 27 27 CYS HA H 1 5.358 0.01 . 1 . . . . A 28 CYS HA . 34619 1 211 . 1 . 1 27 27 CYS HB2 H 1 2.958 0.01 . 2 . . . . A 28 CYS HB2 . 34619 1 212 . 1 . 1 27 27 CYS HB3 H 1 3.138 0.01 . 2 . . . . A 28 CYS HB3 . 34619 1 213 . 1 . 1 27 27 CYS CA C 13 53.2 0.1 . 1 . . . . A 28 CYS CA . 34619 1 214 . 1 . 1 27 27 CYS N N 15 119.6 0.1 . 1 . . . . A 28 CYS N . 34619 1 215 . 1 . 1 28 28 LYS H H 1 8.878 0.01 . 1 . . . . A 29 LYS H . 34619 1 216 . 1 . 1 28 28 LYS HA H 1 3.808 0.01 . 1 . . . . A 29 LYS HA . 34619 1 217 . 1 . 1 28 28 LYS HB2 H 1 1.778 0.01 . 2 . . . . A 29 LYS HB2 . 34619 1 218 . 1 . 1 28 28 LYS HB3 H 1 1.868 0.01 . 2 . . . . A 29 LYS HB3 . 34619 1 219 . 1 . 1 28 28 LYS HG3 H 1 1.608 0.01 . 2 . . . . A 29 LYS HG3 . 34619 1 220 . 1 . 1 28 28 LYS HD3 H 1 1.438 0.01 . 2 . . . . A 29 LYS HD3 . 34619 1 221 . 1 . 1 28 28 LYS HE2 H 1 3.13 0.01 . 2 . . . . A 29 LYS HE2 . 34619 1 222 . 1 . 1 28 28 LYS HE3 H 1 3.058 0.01 . 2 . . . . A 29 LYS HE3 . 34619 1 223 . 1 . 1 28 28 LYS CA C 13 60.1 0.1 . 1 . . . . A 29 LYS CA . 34619 1 224 . 1 . 1 28 28 LYS N N 15 118.9 0.1 . 1 . . . . A 29 LYS N . 34619 1 225 . 1 . 1 29 29 LYS H H 1 7.368 0.01 . 1 . . . . A 30 LYS H . 34619 1 226 . 1 . 1 29 29 LYS HA H 1 4.128 0.01 . 1 . . . . A 30 LYS HA . 34619 1 227 . 1 . 1 29 29 LYS HB3 H 1 1.828 0.01 . 2 . . . . A 30 LYS HB3 . 34619 1 228 . 1 . 1 29 29 LYS HG3 H 1 1.658 0.01 . 2 . . . . A 30 LYS HG3 . 34619 1 229 . 1 . 1 29 29 LYS HD3 H 1 1.358 0.01 . 2 . . . . A 30 LYS HD3 . 34619 1 230 . 1 . 1 29 29 LYS HE3 H 1 2.998 0.01 . 2 . . . . A 30 LYS HE3 . 34619 1 231 . 1 . 1 29 29 LYS CA C 13 59.2 0.1 . 1 . . . . A 30 LYS CA . 34619 1 232 . 1 . 1 29 29 LYS N N 15 116.5 0.1 . 1 . . . . A 30 LYS N . 34619 1 233 . 1 . 1 30 30 THR H H 1 10.498 0.01 . 1 . . . . A 31 THR H . 34619 1 234 . 1 . 1 30 30 THR HA H 1 3.798 0.01 . 1 . . . . A 31 THR HA . 34619 1 235 . 1 . 1 30 30 THR HB H 1 3.988 0.01 . 1 . . . . A 31 THR HB . 34619 1 236 . 1 . 1 30 30 THR HG21 H 1 1.118 0.01 . 1 . . . . A 31 THR HG21 . 34619 1 237 . 1 . 1 30 30 THR HG22 H 1 1.118 0.01 . 1 . . . . A 31 THR HG22 . 34619 1 238 . 1 . 1 30 30 THR HG23 H 1 1.118 0.01 . 1 . . . . A 31 THR HG23 . 34619 1 239 . 1 . 1 30 30 THR CA C 13 68.2 0.1 . 1 . . . . A 31 THR CA . 34619 1 240 . 1 . 1 30 30 THR CB C 13 67.8 0.1 . 1 . . . . A 31 THR CB . 34619 1 241 . 1 . 1 30 30 THR N N 15 123 0.1 . 1 . . . . A 31 THR N . 34619 1 242 . 1 . 1 31 31 CYS H H 1 8.768 0.01 . 1 . . . . A 32 CYS H . 34619 1 243 . 1 . 1 31 31 CYS HA H 1 4.868 0.01 . 1 . . . . A 32 CYS HA . 34619 1 244 . 1 . 1 31 31 CYS HB2 H 1 3.248 0.01 . 2 . . . . A 32 CYS HB2 . 34619 1 245 . 1 . 1 31 31 CYS HB3 H 1 2.958 0.01 . 2 . . . . A 32 CYS HB3 . 34619 1 246 . 1 . 1 31 31 CYS CA C 13 55.1 0.1 . 1 . . . . A 32 CYS CA . 34619 1 247 . 1 . 1 31 31 CYS N N 15 113.3 0.1 . 1 . . . . A 32 CYS N . 34619 1 248 . 1 . 1 32 32 GLY H H 1 7.728 0.01 . 1 . . . . A 33 GLY H . 34619 1 249 . 1 . 1 32 32 GLY HA2 H 1 4.078 0.01 . 2 . . . . A 33 GLY HA2 . 34619 1 250 . 1 . 1 32 32 GLY HA3 H 1 4.248 0.01 . 2 . . . . A 33 GLY HA3 . 34619 1 251 . 1 . 1 32 32 GLY CA C 13 47.1 0.1 . 1 . . . . A 33 GLY CA . 34619 1 252 . 1 . 1 32 32 GLY N N 15 110.2 0.1 . 1 . . . . A 33 GLY N . 34619 1 253 . 1 . 1 33 33 THR H H 1 9.008 0.01 . 1 . . . . A 34 THR H . 34619 1 254 . 1 . 1 33 33 THR HA H 1 4.518 0.01 . 1 . . . . A 34 THR HA . 34619 1 255 . 1 . 1 33 33 THR HB H 1 4.638 0.01 . 1 . . . . A 34 THR HB . 34619 1 256 . 1 . 1 33 33 THR HG21 H 1 0.748 0.01 . 1 . . . . A 34 THR HG21 . 34619 1 257 . 1 . 1 33 33 THR HG22 H 1 0.748 0.01 . 1 . . . . A 34 THR HG22 . 34619 1 258 . 1 . 1 33 33 THR HG23 H 1 0.748 0.01 . 1 . . . . A 34 THR HG23 . 34619 1 259 . 1 . 1 33 33 THR CA C 13 62.4 0.1 . 1 . . . . A 34 THR CA . 34619 1 260 . 1 . 1 33 33 THR CB C 13 67.9 0.1 . 1 . . . . A 34 THR CB . 34619 1 261 . 1 . 1 33 33 THR N N 15 111.5 0.1 . 1 . . . . A 34 THR N . 34619 1 262 . 1 . 1 34 34 CYS H H 1 7.708 0.01 . 1 . . . . A 35 CYS H . 34619 1 263 . 1 . 1 34 34 CYS HA H 1 4.288 0.01 . 1 . . . . A 35 CYS HA . 34619 1 264 . 1 . 1 34 34 CYS HB2 H 1 3.208 0.01 . 2 . . . . A 35 CYS HB2 . 34619 1 265 . 1 . 1 34 34 CYS HB3 H 1 3.208 0.01 . 2 . . . . A 35 CYS HB3 . 34619 1 266 . 1 . 1 34 34 CYS CA C 13 58.9 0.1 . 1 . . . . A 35 CYS CA . 34619 1 267 . 1 . 1 34 34 CYS N N 15 123.5 0.1 . 1 . . . . A 35 CYS N . 34619 1 stop_ save_