data_34703 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34703 _Entry.Title ; Solution structure of Tk-hefu-11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-26 _Entry.Accession_date 2022-01-26 _Entry.Last_release_date 2022-02-21 _Entry.Original_release_date 2022-02-21 _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 K. Mineev K. S. . . 34703 2 V. Lushpa V. A. . . 34703 3 A. Vassilevski A. A. . . 34703 4 A. Gigolaev A. M. . . 34703 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Kv1.6 blocker' . 34703 PROTEIN . 34703 TOXIN . 34703 Tk-hefu-11 . 34703 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34703 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 34703 '15N chemical shifts' 35 34703 '1H chemical shifts' 195 34703 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 . . 2023-02-09 2022-01-26 update BMRB 'update entry citation' 34703 1 . . 2022-09-21 2022-01-26 original author 'original release' 34703 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7QXJ 'BMRB Entry Tracking System' 34703 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34703 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36087839 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Artificial pore blocker acts specifically on voltage-gated potassium channel isoform K V 1.6 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 11 _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 102467 _Citation.Page_last 102467 _Citation.Year 2022 _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 Andrei Gigolaev A. M. . . 34703 1 2 Vladislav Lushpa V. A. . . 34703 1 3 Ernesto Pinheiro-Junior E. L. . . 34703 1 4 Valentin Tabakmakher V. M. . . 34703 1 5 Steve Peigneur S. . . . 34703 1 6 Anastasija Ignatova A. A. . . 34703 1 7 Alexey Feofanov A. V. . . 34703 1 8 Roman Efremov R. G. . . 34703 1 9 Konstantin Mineev K. S. . . 34703 1 10 Jan Tytgat J. . . . 34703 1 11 Alexander Vassilevski A. A. . . 34703 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34703 _Assembly.ID 1 _Assembly.Name Tk-hefu-11 _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 . . . . . . 34703 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 5 5 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 34703 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 34703 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34703 _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 ; ADKRCYRMCQRYHQRRQRRQ CKKGCRYG ; _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 28 _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 3647.324 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 34703 1 2 . ASP . 34703 1 3 . LYS . 34703 1 4 . ARG . 34703 1 5 . CYS . 34703 1 6 . TYR . 34703 1 7 . ARG . 34703 1 8 . MET . 34703 1 9 . CYS . 34703 1 10 . GLN . 34703 1 11 . ARG . 34703 1 12 . TYR . 34703 1 13 . HIS . 34703 1 14 . GLN . 34703 1 15 . ARG . 34703 1 16 . ARG . 34703 1 17 . GLN . 34703 1 18 . ARG . 34703 1 19 . ARG . 34703 1 20 . GLN . 34703 1 21 . CYS . 34703 1 22 . LYS . 34703 1 23 . LYS . 34703 1 24 . GLY . 34703 1 25 . CYS . 34703 1 26 . ARG . 34703 1 27 . TYR . 34703 1 28 . GLY . 34703 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 34703 1 . ASP 2 2 34703 1 . LYS 3 3 34703 1 . ARG 4 4 34703 1 . CYS 5 5 34703 1 . TYR 6 6 34703 1 . ARG 7 7 34703 1 . MET 8 8 34703 1 . CYS 9 9 34703 1 . GLN 10 10 34703 1 . ARG 11 11 34703 1 . TYR 12 12 34703 1 . HIS 13 13 34703 1 . GLN 14 14 34703 1 . ARG 15 15 34703 1 . ARG 16 16 34703 1 . GLN 17 17 34703 1 . ARG 18 18 34703 1 . ARG 19 19 34703 1 . GLN 20 20 34703 1 . CYS 21 21 34703 1 . LYS 22 22 34703 1 . LYS 23 23 34703 1 . GLY 24 24 34703 1 . CYS 25 25 34703 1 . ARG 26 26 34703 1 . TYR 27 27 34703 1 . GLY 28 28 34703 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 34703 _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 . 32630 . . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . . . 34703 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 34703 _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' . . 562 Escherichia coli . . . . . . . . . . 34703 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34703 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details '1 mM Tk-hefu-11, 0.0001 % sodium azide, 20 mM sodium chloride, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Tk-hefu-11 'natural abundance' 1 $assembly 1 $entity_1 . . 1 . . mM . . . . 34703 1 2 'sodium azide' 'natural abundance' . . . . . . 0.0001 . . % . . . . 34703 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 34703 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34703 _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' 20 . mM 34703 1 pH 5.5 . pH 34703 1 pressure 1 . atm 34703 1 temperature 303 . K 34703 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34703 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34703 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34703 1 'structure calculation' . 34703 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34703 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34703 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34703 2 'peak picking' . 34703 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34703 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34703 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34703 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34703 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 34703 _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 AVANCE . 700 . . . 34703 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 34703 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 5 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 6 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 8 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 1 9 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34703 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 34703 _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 TMS 'methyl carbons' . . . . ppm 2.7 external indirect 0.251449530 . . . . . 34703 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 34703 1 N 15 'ammonium chloride' nitrogen . . . . ppm 0.000 external indirect 0.101329118 . . . . . 34703 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 34703 _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 NOESY' . . . 34703 1 2 '2D TOCSY' . . . 34703 1 3 '3D 1H-15N TOCSY' . . . 34703 1 4 '3D 1H-15N NOESY' . . . 34703 1 5 '3D HNHA' . . . 34703 1 6 '3D HNHB' . . . 34703 1 7 '2D 1H-15N HSQC' . . . 34703 1 8 '2D 1H-13C HSQC aliphatic' . . . 34703 1 9 '2D 1H-13C HSQC aromatic' . . . 34703 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 HA H 1 4.152 0.000 . 1 . . . . A 1 ALA HA . 34703 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.339 0.000 . 1 . . . . A 1 ALA HB1 . 34703 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.339 0.000 . 1 . . . . A 1 ALA HB2 . 34703 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.339 0.000 . 1 . . . . A 1 ALA HB3 . 34703 1 5 . 1 . 1 1 1 ALA CB C 13 22.554 0.000 . 1 . . . . A 1 ALA CB . 34703 1 6 . 1 . 1 2 2 ASP HA H 1 4.712 0.000 . 1 . . . . A 2 ASP HA . 34703 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.795 0.000 . 2 . . . . A 2 ASP HB2 . 34703 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.699 0.000 . 2 . . . . A 2 ASP HB3 . 34703 1 9 . 1 . 1 2 2 ASP CB C 13 41.552 0.000 . 1 . . . . A 2 ASP CB . 34703 1 10 . 1 . 1 3 3 LYS H H 1 8.628 0.000 . 1 . . . . A 3 LYS H . 34703 1 11 . 1 . 1 3 3 LYS HA H 1 4.271 0.000 . 1 . . . . A 3 LYS HA . 34703 1 12 . 1 . 1 3 3 LYS HB2 H 1 1.959 0.000 . 2 . . . . A 3 LYS HB2 . 34703 1 13 . 1 . 1 3 3 LYS HB3 H 1 1.820 0.000 . 2 . . . . A 3 LYS HB3 . 34703 1 14 . 1 . 1 3 3 LYS HG2 H 1 1.518 0.000 . 2 . . . . A 3 LYS HG2 . 34703 1 15 . 1 . 1 3 3 LYS HG3 H 1 1.448 0.000 . 2 . . . . A 3 LYS HG3 . 34703 1 16 . 1 . 1 3 3 LYS HD2 H 1 1.665 0.000 . 2 . . . . A 3 LYS HD2 . 34703 1 17 . 1 . 1 3 3 LYS HD3 H 1 1.665 0.000 . 2 . . . . A 3 LYS HD3 . 34703 1 18 . 1 . 1 3 3 LYS HE2 H 1 2.978 0.000 . 2 . . . . A 3 LYS HE2 . 34703 1 19 . 1 . 1 3 3 LYS HE3 H 1 2.978 0.000 . 2 . . . . A 3 LYS HE3 . 34703 1 20 . 1 . 1 3 3 LYS CB C 13 32.067 0.000 . 1 . . . . A 3 LYS CB . 34703 1 21 . 1 . 1 3 3 LYS CG C 13 24.782 0.000 . 1 . . . . A 3 LYS CG . 34703 1 22 . 1 . 1 3 3 LYS CD C 13 28.849 0.000 . 1 . . . . A 3 LYS CD . 34703 1 23 . 1 . 1 3 3 LYS CE C 13 41.776 0.000 . 1 . . . . A 3 LYS CE . 34703 1 24 . 1 . 1 3 3 LYS N N 15 123.996 0.000 . 1 . . . . A 3 LYS N . 34703 1 25 . 1 . 1 4 4 ARG H H 1 8.491 0.000 . 1 . . . . A 4 ARG H . 34703 1 26 . 1 . 1 4 4 ARG HA H 1 4.055 0.000 . 1 . . . . A 4 ARG HA . 34703 1 27 . 1 . 1 4 4 ARG HB2 H 1 1.881 0.000 . 2 . . . . A 4 ARG HB2 . 34703 1 28 . 1 . 1 4 4 ARG HB3 H 1 1.881 0.000 . 2 . . . . A 4 ARG HB3 . 34703 1 29 . 1 . 1 4 4 ARG HG2 H 1 1.681 0.000 . 2 . . . . A 4 ARG HG2 . 34703 1 30 . 1 . 1 4 4 ARG HG3 H 1 1.631 0.000 . 2 . . . . A 4 ARG HG3 . 34703 1 31 . 1 . 1 4 4 ARG HD2 H 1 3.216 0.000 . 2 . . . . A 4 ARG HD2 . 34703 1 32 . 1 . 1 4 4 ARG HD3 H 1 3.176 0.000 . 2 . . . . A 4 ARG HD3 . 34703 1 33 . 1 . 1 4 4 ARG HE H 1 7.454 0.000 . 1 . . . . A 4 ARG HE . 34703 1 34 . 1 . 1 4 4 ARG CB C 13 29.748 0.000 . 1 . . . . A 4 ARG CB . 34703 1 35 . 1 . 1 4 4 ARG CG C 13 26.964 0.000 . 1 . . . . A 4 ARG CG . 34703 1 36 . 1 . 1 4 4 ARG CD C 13 43.019 0.000 . 1 . . . . A 4 ARG CD . 34703 1 37 . 1 . 1 4 4 ARG N N 15 120.684 0.000 . 1 . . . . A 4 ARG N . 34703 1 38 . 1 . 1 4 4 ARG NE N 15 84.751 0.000 . 1 . . . . A 4 ARG NE . 34703 1 39 . 1 . 1 5 5 CYS H H 1 8.243 0.000 . 1 . . . . A 5 CYS H . 34703 1 40 . 1 . 1 5 5 CYS HA H 1 4.298 0.000 . 1 . . . . A 5 CYS HA . 34703 1 41 . 1 . 1 5 5 CYS HB2 H 1 3.177 0.000 . 2 . . . . A 5 CYS HB2 . 34703 1 42 . 1 . 1 5 5 CYS HB3 H 1 3.099 0.000 . 2 . . . . A 5 CYS HB3 . 34703 1 43 . 1 . 1 5 5 CYS CB C 13 38.499 0.000 . 1 . . . . A 5 CYS CB . 34703 1 44 . 1 . 1 5 5 CYS N N 15 119.101 0.000 . 1 . . . . A 5 CYS N . 34703 1 45 . 1 . 1 6 6 TYR H H 1 7.851 0.000 . 1 . . . . A 6 TYR H . 34703 1 46 . 1 . 1 6 6 TYR HA H 1 4.076 0.000 . 1 . . . . A 6 TYR HA . 34703 1 47 . 1 . 1 6 6 TYR HB2 H 1 3.090 0.000 . 2 . . . . A 6 TYR HB2 . 34703 1 48 . 1 . 1 6 6 TYR HB3 H 1 3.090 0.000 . 2 . . . . A 6 TYR HB3 . 34703 1 49 . 1 . 1 6 6 TYR HD1 H 1 7.093 0.000 . 1 . . . . A 6 TYR HD1 . 34703 1 50 . 1 . 1 6 6 TYR HD2 H 1 7.093 0.000 . 1 . . . . A 6 TYR HD2 . 34703 1 51 . 1 . 1 6 6 TYR HE1 H 1 6.833 0.000 . 1 . . . . A 6 TYR HE1 . 34703 1 52 . 1 . 1 6 6 TYR HE2 H 1 6.833 0.000 . 1 . . . . A 6 TYR HE2 . 34703 1 53 . 1 . 1 6 6 TYR CB C 13 37.321 0.000 . 1 . . . . A 6 TYR CB . 34703 1 54 . 1 . 1 6 6 TYR CD1 C 13 131.793 0.000 . 1 . . . . A 6 TYR CD1 . 34703 1 55 . 1 . 1 6 6 TYR CE1 C 13 117.521 0.000 . 1 . . . . A 6 TYR CE1 . 34703 1 56 . 1 . 1 6 6 TYR N N 15 118.366 0.000 . 1 . . . . A 6 TYR N . 34703 1 57 . 1 . 1 7 7 ARG H H 1 8.062 0.000 . 1 . . . . A 7 ARG H . 34703 1 58 . 1 . 1 7 7 ARG HA H 1 4.065 0.000 . 1 . . . . A 7 ARG HA . 34703 1 59 . 1 . 1 7 7 ARG HB2 H 1 1.935 0.000 . 2 . . . . A 7 ARG HB2 . 34703 1 60 . 1 . 1 7 7 ARG HB3 H 1 1.935 0.000 . 2 . . . . A 7 ARG HB3 . 34703 1 61 . 1 . 1 7 7 ARG HG2 H 1 1.762 0.000 . 2 . . . . A 7 ARG HG2 . 34703 1 62 . 1 . 1 7 7 ARG HG3 H 1 1.661 0.000 . 2 . . . . A 7 ARG HG3 . 34703 1 63 . 1 . 1 7 7 ARG HD2 H 1 3.203 0.000 . 2 . . . . A 7 ARG HD2 . 34703 1 64 . 1 . 1 7 7 ARG HD3 H 1 3.203 0.000 . 2 . . . . A 7 ARG HD3 . 34703 1 65 . 1 . 1 7 7 ARG HE H 1 7.303 0.000 . 1 . . . . A 7 ARG HE . 34703 1 66 . 1 . 1 7 7 ARG CB C 13 29.653 0.000 . 1 . . . . A 7 ARG CB . 34703 1 67 . 1 . 1 7 7 ARG CG C 13 27.196 0.000 . 1 . . . . A 7 ARG CG . 34703 1 68 . 1 . 1 7 7 ARG CD C 13 43.019 0.000 . 1 . . . . A 7 ARG CD . 34703 1 69 . 1 . 1 7 7 ARG N N 15 118.810 0.000 . 1 . . . . A 7 ARG N . 34703 1 70 . 1 . 1 7 7 ARG NE N 15 84.436 0.000 . 1 . . . . A 7 ARG NE . 34703 1 71 . 1 . 1 8 8 MET H H 1 8.111 0.000 . 1 . . . . A 8 MET H . 34703 1 72 . 1 . 1 8 8 MET HA H 1 4.262 0.000 . 1 . . . . A 8 MET HA . 34703 1 73 . 1 . 1 8 8 MET HB2 H 1 2.277 0.000 . 2 . . . . A 8 MET HB2 . 34703 1 74 . 1 . 1 8 8 MET HB3 H 1 2.221 0.000 . 2 . . . . A 8 MET HB3 . 34703 1 75 . 1 . 1 8 8 MET HG2 H 1 2.737 0.000 . 2 . . . . A 8 MET HG2 . 34703 1 76 . 1 . 1 8 8 MET HG3 H 1 2.600 0.000 . 2 . . . . A 8 MET HG3 . 34703 1 77 . 1 . 1 8 8 MET CB C 13 31.622 0.000 . 1 . . . . A 8 MET CB . 34703 1 78 . 1 . 1 8 8 MET CG C 13 31.846 0.000 . 1 . . . . A 8 MET CG . 34703 1 79 . 1 . 1 8 8 MET N N 15 119.037 0.000 . 1 . . . . A 8 MET N . 34703 1 80 . 1 . 1 9 9 CYS H H 1 7.993 0.000 . 1 . . . . A 9 CYS H . 34703 1 81 . 1 . 1 9 9 CYS HA H 1 4.876 0.000 . 1 . . . . A 9 CYS HA . 34703 1 82 . 1 . 1 9 9 CYS HB2 H 1 3.303 0.000 . 2 . . . . A 9 CYS HB2 . 34703 1 83 . 1 . 1 9 9 CYS HB3 H 1 3.059 0.000 . 2 . . . . A 9 CYS HB3 . 34703 1 84 . 1 . 1 9 9 CYS CB C 13 36.634 0.000 . 1 . . . . A 9 CYS CB . 34703 1 85 . 1 . 1 9 9 CYS N N 15 116.637 0.000 . 1 . . . . A 9 CYS N . 34703 1 86 . 1 . 1 10 10 GLN H H 1 7.758 0.000 . 1 . . . . A 10 GLN H . 34703 1 87 . 1 . 1 10 10 GLN HA H 1 3.998 0.000 . 1 . . . . A 10 GLN HA . 34703 1 88 . 1 . 1 10 10 GLN HB2 H 1 2.126 0.000 . 2 . . . . A 10 GLN HB2 . 34703 1 89 . 1 . 1 10 10 GLN HB3 H 1 2.126 0.000 . 2 . . . . A 10 GLN HB3 . 34703 1 90 . 1 . 1 10 10 GLN HG2 H 1 2.483 0.000 . 2 . . . . A 10 GLN HG2 . 34703 1 91 . 1 . 1 10 10 GLN HG3 H 1 2.403 0.000 . 2 . . . . A 10 GLN HG3 . 34703 1 92 . 1 . 1 10 10 GLN HE21 H 1 7.356 0.000 . 2 . . . . A 10 GLN HE21 . 34703 1 93 . 1 . 1 10 10 GLN HE22 H 1 6.785 0.000 . 2 . . . . A 10 GLN HE22 . 34703 1 94 . 1 . 1 10 10 GLN CB C 13 28.025 0.000 . 1 . . . . A 10 GLN CB . 34703 1 95 . 1 . 1 10 10 GLN CG C 13 33.668 0.000 . 1 . . . . A 10 GLN CG . 34703 1 96 . 1 . 1 10 10 GLN N N 15 117.679 0.000 . 1 . . . . A 10 GLN N . 34703 1 97 . 1 . 1 10 10 GLN NE2 N 15 110.894 0.000 . 1 . . . . A 10 GLN NE2 . 34703 1 98 . 1 . 1 11 11 ARG H H 1 7.341 0.000 . 1 . . . . A 11 ARG H . 34703 1 99 . 1 . 1 11 11 ARG HA H 1 4.057 0.000 . 1 . . . . A 11 ARG HA . 34703 1 100 . 1 . 1 11 11 ARG HB2 H 1 1.646 0.000 . 2 . . . . A 11 ARG HB2 . 34703 1 101 . 1 . 1 11 11 ARG HB3 H 1 1.646 0.000 . 2 . . . . A 11 ARG HB3 . 34703 1 102 . 1 . 1 11 11 ARG HG2 H 1 1.390 0.000 . 2 . . . . A 11 ARG HG2 . 34703 1 103 . 1 . 1 11 11 ARG HG3 H 1 0.979 0.000 . 2 . . . . A 11 ARG HG3 . 34703 1 104 . 1 . 1 11 11 ARG HD2 H 1 3.008 0.000 . 2 . . . . A 11 ARG HD2 . 34703 1 105 . 1 . 1 11 11 ARG HD3 H 1 3.008 0.000 . 2 . . . . A 11 ARG HD3 . 34703 1 106 . 1 . 1 11 11 ARG HE H 1 6.938 0.000 . 1 . . . . A 11 ARG HE . 34703 1 107 . 1 . 1 11 11 ARG CB C 13 29.233 0.000 . 1 . . . . A 11 ARG CB . 34703 1 108 . 1 . 1 11 11 ARG CG C 13 25.931 0.000 . 1 . . . . A 11 ARG CG . 34703 1 109 . 1 . 1 11 11 ARG CD C 13 43.190 0.000 . 1 . . . . A 11 ARG CD . 34703 1 110 . 1 . 1 11 11 ARG N N 15 115.587 0.000 . 1 . . . . A 11 ARG N . 34703 1 111 . 1 . 1 11 11 ARG NE N 15 84.694 0.000 . 1 . . . . A 11 ARG NE . 34703 1 112 . 1 . 1 12 12 TYR H H 1 7.237 0.000 . 1 . . . . A 12 TYR H . 34703 1 113 . 1 . 1 12 12 TYR HA H 1 4.505 0.000 . 1 . . . . A 12 TYR HA . 34703 1 114 . 1 . 1 12 12 TYR HB2 H 1 3.092 0.000 . 2 . . . . A 12 TYR HB2 . 34703 1 115 . 1 . 1 12 12 TYR HB3 H 1 2.767 0.000 . 2 . . . . A 12 TYR HB3 . 34703 1 116 . 1 . 1 12 12 TYR HD1 H 1 7.255 0.000 . 1 . . . . A 12 TYR HD1 . 34703 1 117 . 1 . 1 12 12 TYR HD2 H 1 7.255 0.000 . 1 . . . . A 12 TYR HD2 . 34703 1 118 . 1 . 1 12 12 TYR HE1 H 1 6.893 0.000 . 1 . . . . A 12 TYR HE1 . 34703 1 119 . 1 . 1 12 12 TYR HE2 H 1 6.893 0.000 . 1 . . . . A 12 TYR HE2 . 34703 1 120 . 1 . 1 12 12 TYR CB C 13 37.823 0.000 . 1 . . . . A 12 TYR CB . 34703 1 121 . 1 . 1 12 12 TYR CD1 C 13 132.283 0.000 . 1 . . . . A 12 TYR CD1 . 34703 1 122 . 1 . 1 12 12 TYR CE1 C 13 117.574 0.000 . 1 . . . . A 12 TYR CE1 . 34703 1 123 . 1 . 1 12 12 TYR N N 15 118.398 0.000 . 1 . . . . A 12 TYR N . 34703 1 124 . 1 . 1 13 13 HIS H H 1 8.857 0.000 . 1 . . . . A 13 HIS H . 34703 1 125 . 1 . 1 13 13 HIS HA H 1 4.632 0.000 . 1 . . . . A 13 HIS HA . 34703 1 126 . 1 . 1 13 13 HIS HB2 H 1 3.373 0.000 . 2 . . . . A 13 HIS HB2 . 34703 1 127 . 1 . 1 13 13 HIS HB3 H 1 3.235 0.000 . 2 . . . . A 13 HIS HB3 . 34703 1 128 . 1 . 1 13 13 HIS HD2 H 1 7.260 0.000 . 1 . . . . A 13 HIS HD2 . 34703 1 129 . 1 . 1 13 13 HIS HE1 H 1 8.412 0.000 . 1 . . . . A 13 HIS HE1 . 34703 1 130 . 1 . 1 13 13 HIS CB C 13 29.343 0.000 . 1 . . . . A 13 HIS CB . 34703 1 131 . 1 . 1 13 13 HIS CD2 C 13 119.018 0.000 . 1 . . . . A 13 HIS CD2 . 34703 1 132 . 1 . 1 13 13 HIS CE1 C 13 136.577 0.000 . 1 . . . . A 13 HIS CE1 . 34703 1 133 . 1 . 1 13 13 HIS N N 15 121.001 0.000 . 1 . . . . A 13 HIS N . 34703 1 134 . 1 . 1 14 14 GLN H H 1 8.116 0.000 . 1 . . . . A 14 GLN H . 34703 1 135 . 1 . 1 14 14 GLN HA H 1 4.553 0.000 . 1 . . . . A 14 GLN HA . 34703 1 136 . 1 . 1 14 14 GLN HB2 H 1 2.260 0.000 . 2 . . . . A 14 GLN HB2 . 34703 1 137 . 1 . 1 14 14 GLN HB3 H 1 2.074 0.000 . 2 . . . . A 14 GLN HB3 . 34703 1 138 . 1 . 1 14 14 GLN HG2 H 1 2.480 0.000 . 2 . . . . A 14 GLN HG2 . 34703 1 139 . 1 . 1 14 14 GLN HG3 H 1 2.480 0.000 . 2 . . . . A 14 GLN HG3 . 34703 1 140 . 1 . 1 14 14 GLN HE21 H 1 7.561 0.000 . 2 . . . . A 14 GLN HE21 . 34703 1 141 . 1 . 1 14 14 GLN HE22 H 1 6.906 0.000 . 2 . . . . A 14 GLN HE22 . 34703 1 142 . 1 . 1 14 14 GLN CB C 13 29.136 0.000 . 1 . . . . A 14 GLN CB . 34703 1 143 . 1 . 1 14 14 GLN CG C 13 33.446 0.000 . 1 . . . . A 14 GLN CG . 34703 1 144 . 1 . 1 14 14 GLN N N 15 118.243 0.000 . 1 . . . . A 14 GLN N . 34703 1 145 . 1 . 1 14 14 GLN NE2 N 15 111.699 0.000 . 1 . . . . A 14 GLN NE2 . 34703 1 146 . 1 . 1 15 15 ARG HA H 1 3.847 0.000 . 1 . . . . A 15 ARG HA . 34703 1 147 . 1 . 1 15 15 ARG HB2 H 1 1.883 0.000 . 2 . . . . A 15 ARG HB2 . 34703 1 148 . 1 . 1 15 15 ARG HB3 H 1 1.761 0.000 . 2 . . . . A 15 ARG HB3 . 34703 1 149 . 1 . 1 15 15 ARG HG2 H 1 1.604 0.000 . 2 . . . . A 15 ARG HG2 . 34703 1 150 . 1 . 1 15 15 ARG HG3 H 1 1.604 0.000 . 2 . . . . A 15 ARG HG3 . 34703 1 151 . 1 . 1 15 15 ARG HD2 H 1 3.240 0.000 . 2 . . . . A 15 ARG HD2 . 34703 1 152 . 1 . 1 15 15 ARG HD3 H 1 3.240 0.000 . 2 . . . . A 15 ARG HD3 . 34703 1 153 . 1 . 1 15 15 ARG CB C 13 29.252 0.000 . 1 . . . . A 15 ARG CB . 34703 1 154 . 1 . 1 15 15 ARG CG C 13 26.854 0.000 . 1 . . . . A 15 ARG CG . 34703 1 155 . 1 . 1 15 15 ARG CD C 13 43.063 0.000 . 1 . . . . A 15 ARG CD . 34703 1 156 . 1 . 1 16 16 ARG H H 1 8.892 0.000 . 1 . . . . A 16 ARG H . 34703 1 157 . 1 . 1 16 16 ARG HA H 1 4.006 0.000 . 1 . . . . A 16 ARG HA . 34703 1 158 . 1 . 1 16 16 ARG HB2 H 1 1.894 0.000 . 2 . . . . A 16 ARG HB2 . 34703 1 159 . 1 . 1 16 16 ARG HB3 H 1 1.780 0.000 . 2 . . . . A 16 ARG HB3 . 34703 1 160 . 1 . 1 16 16 ARG HG2 H 1 1.655 0.000 . 2 . . . . A 16 ARG HG2 . 34703 1 161 . 1 . 1 16 16 ARG HG3 H 1 1.543 0.000 . 2 . . . . A 16 ARG HG3 . 34703 1 162 . 1 . 1 16 16 ARG HD2 H 1 3.190 0.000 . 2 . . . . A 16 ARG HD2 . 34703 1 163 . 1 . 1 16 16 ARG HD3 H 1 3.190 0.000 . 2 . . . . A 16 ARG HD3 . 34703 1 164 . 1 . 1 16 16 ARG HE H 1 7.196 0.000 . 1 . . . . A 16 ARG HE . 34703 1 165 . 1 . 1 16 16 ARG CB C 13 29.234 0.000 . 1 . . . . A 16 ARG CB . 34703 1 166 . 1 . 1 16 16 ARG CG C 13 26.902 0.000 . 1 . . . . A 16 ARG CG . 34703 1 167 . 1 . 1 16 16 ARG CD C 13 43.150 0.000 . 1 . . . . A 16 ARG CD . 34703 1 168 . 1 . 1 16 16 ARG N N 15 118.004 0.000 . 1 . . . . A 16 ARG N . 34703 1 169 . 1 . 1 16 16 ARG NE N 15 84.327 0.000 . 1 . . . . A 16 ARG NE . 34703 1 170 . 1 . 1 17 17 GLN H H 1 7.171 0.000 . 1 . . . . A 17 GLN H . 34703 1 171 . 1 . 1 17 17 GLN HA H 1 3.967 0.000 . 1 . . . . A 17 GLN HA . 34703 1 172 . 1 . 1 17 17 GLN HB2 H 1 1.614 0.000 . 2 . . . . A 17 GLN HB2 . 34703 1 173 . 1 . 1 17 17 GLN HB3 H 1 2.102 0.000 . 2 . . . . A 17 GLN HB3 . 34703 1 174 . 1 . 1 17 17 GLN HG2 H 1 2.174 0.000 . 2 . . . . A 17 GLN HG2 . 34703 1 175 . 1 . 1 17 17 GLN HG3 H 1 2.174 0.000 . 2 . . . . A 17 GLN HG3 . 34703 1 176 . 1 . 1 17 17 GLN HE21 H 1 7.285 0.000 . 2 . . . . A 17 GLN HE21 . 34703 1 177 . 1 . 1 17 17 GLN HE22 H 1 6.801 0.000 . 2 . . . . A 17 GLN HE22 . 34703 1 178 . 1 . 1 17 17 GLN CB C 13 28.324 0.000 . 1 . . . . A 17 GLN CB . 34703 1 179 . 1 . 1 17 17 GLN CG C 13 33.819 0.000 . 1 . . . . A 17 GLN CG . 34703 1 180 . 1 . 1 17 17 GLN N N 15 117.355 0.000 . 1 . . . . A 17 GLN N . 34703 1 181 . 1 . 1 17 17 GLN NE2 N 15 111.458 0.000 . 1 . . . . A 17 GLN NE2 . 34703 1 182 . 1 . 1 18 18 ARG H H 1 8.185 0.000 . 1 . . . . A 18 ARG H . 34703 1 183 . 1 . 1 18 18 ARG HA H 1 3.987 0.000 . 1 . . . . A 18 ARG HA . 34703 1 184 . 1 . 1 18 18 ARG HB2 H 1 2.053 0.000 . 2 . . . . A 18 ARG HB2 . 34703 1 185 . 1 . 1 18 18 ARG HB3 H 1 1.818 0.000 . 2 . . . . A 18 ARG HB3 . 34703 1 186 . 1 . 1 18 18 ARG HG2 H 1 1.773 0.000 . 2 . . . . A 18 ARG HG2 . 34703 1 187 . 1 . 1 18 18 ARG HG3 H 1 1.773 0.000 . 2 . . . . A 18 ARG HG3 . 34703 1 188 . 1 . 1 18 18 ARG HD2 H 1 3.397 0.000 . 2 . . . . A 18 ARG HD2 . 34703 1 189 . 1 . 1 18 18 ARG HD3 H 1 3.166 0.000 . 2 . . . . A 18 ARG HD3 . 34703 1 190 . 1 . 1 18 18 ARG CB C 13 30.326 0.000 . 1 . . . . A 18 ARG CB . 34703 1 191 . 1 . 1 18 18 ARG CG C 13 27.534 0.000 . 1 . . . . A 18 ARG CG . 34703 1 192 . 1 . 1 18 18 ARG CD C 13 43.564 0.000 . 1 . . . . A 18 ARG CD . 34703 1 193 . 1 . 1 18 18 ARG N N 15 121.041 0.000 . 1 . . . . A 18 ARG N . 34703 1 194 . 1 . 1 19 19 ARG H H 1 8.390 0.000 . 1 . . . . A 19 ARG H . 34703 1 195 . 1 . 1 19 19 ARG HA H 1 3.947 0.000 . 1 . . . . A 19 ARG HA . 34703 1 196 . 1 . 1 19 19 ARG HB2 H 1 1.895 0.000 . 2 . . . . A 19 ARG HB2 . 34703 1 197 . 1 . 1 19 19 ARG HB3 H 1 1.895 0.000 . 2 . . . . A 19 ARG HB3 . 34703 1 198 . 1 . 1 19 19 ARG HG2 H 1 1.797 0.000 . 2 . . . . A 19 ARG HG2 . 34703 1 199 . 1 . 1 19 19 ARG HG3 H 1 1.606 0.000 . 2 . . . . A 19 ARG HG3 . 34703 1 200 . 1 . 1 19 19 ARG HD2 H 1 3.177 0.000 . 2 . . . . A 19 ARG HD2 . 34703 1 201 . 1 . 1 19 19 ARG HD3 H 1 3.177 0.000 . 2 . . . . A 19 ARG HD3 . 34703 1 202 . 1 . 1 19 19 ARG HE H 1 7.172 0.000 . 1 . . . . A 19 ARG HE . 34703 1 203 . 1 . 1 19 19 ARG CB C 13 29.809 0.000 . 1 . . . . A 19 ARG CB . 34703 1 204 . 1 . 1 19 19 ARG CG C 13 27.194 0.000 . 1 . . . . A 19 ARG CG . 34703 1 205 . 1 . 1 19 19 ARG CD C 13 43.070 0.000 . 1 . . . . A 19 ARG CD . 34703 1 206 . 1 . 1 19 19 ARG N N 15 118.848 0.000 . 1 . . . . A 19 ARG N . 34703 1 207 . 1 . 1 19 19 ARG NE N 15 85.218 0.000 . 1 . . . . A 19 ARG NE . 34703 1 208 . 1 . 1 20 20 GLN H H 1 7.919 0.000 . 1 . . . . A 20 GLN H . 34703 1 209 . 1 . 1 20 20 GLN HA H 1 3.998 0.000 . 1 . . . . A 20 GLN HA . 34703 1 210 . 1 . 1 20 20 GLN HB2 H 1 2.099 0.000 . 2 . . . . A 20 GLN HB2 . 34703 1 211 . 1 . 1 20 20 GLN HB3 H 1 2.015 0.000 . 2 . . . . A 20 GLN HB3 . 34703 1 212 . 1 . 1 20 20 GLN HG2 H 1 2.413 0.000 . 2 . . . . A 20 GLN HG2 . 34703 1 213 . 1 . 1 20 20 GLN HG3 H 1 2.386 0.000 . 2 . . . . A 20 GLN HG3 . 34703 1 214 . 1 . 1 20 20 GLN HE21 H 1 7.406 0.000 . 2 . . . . A 20 GLN HE21 . 34703 1 215 . 1 . 1 20 20 GLN HE22 H 1 6.823 0.000 . 2 . . . . A 20 GLN HE22 . 34703 1 216 . 1 . 1 20 20 GLN CB C 13 28.030 0.000 . 1 . . . . A 20 GLN CB . 34703 1 217 . 1 . 1 20 20 GLN CG C 13 33.343 0.000 . 1 . . . . A 20 GLN CG . 34703 1 218 . 1 . 1 20 20 GLN N N 15 118.922 0.000 . 1 . . . . A 20 GLN N . 34703 1 219 . 1 . 1 20 20 GLN NE2 N 15 111.384 0.000 . 1 . . . . A 20 GLN NE2 . 34703 1 220 . 1 . 1 21 21 CYS H H 1 8.043 0.000 . 1 . . . . A 21 CYS H . 34703 1 221 . 1 . 1 21 21 CYS HA H 1 4.260 0.000 . 1 . . . . A 21 CYS HA . 34703 1 222 . 1 . 1 21 21 CYS HB2 H 1 3.432 0.000 . 2 . . . . A 21 CYS HB2 . 34703 1 223 . 1 . 1 21 21 CYS HB3 H 1 2.944 0.000 . 2 . . . . A 21 CYS HB3 . 34703 1 224 . 1 . 1 21 21 CYS CB C 13 35.628 0.000 . 1 . . . . A 21 CYS CB . 34703 1 225 . 1 . 1 21 21 CYS N N 15 120.091 0.000 . 1 . . . . A 21 CYS N . 34703 1 226 . 1 . 1 22 22 LYS H H 1 8.323 0.000 . 1 . . . . A 22 LYS H . 34703 1 227 . 1 . 1 22 22 LYS HA H 1 3.918 0.000 . 1 . . . . A 22 LYS HA . 34703 1 228 . 1 . 1 22 22 LYS HB2 H 1 1.878 0.000 . 2 . . . . A 22 LYS HB2 . 34703 1 229 . 1 . 1 22 22 LYS HB3 H 1 1.682 0.000 . 2 . . . . A 22 LYS HB3 . 34703 1 230 . 1 . 1 22 22 LYS HG2 H 1 1.229 0.000 . 2 . . . . A 22 LYS HG2 . 34703 1 231 . 1 . 1 22 22 LYS HG3 H 1 1.679 0.000 . 2 . . . . A 22 LYS HG3 . 34703 1 232 . 1 . 1 22 22 LYS HD2 H 1 1.620 0.000 . 2 . . . . A 22 LYS HD2 . 34703 1 233 . 1 . 1 22 22 LYS HD3 H 1 1.620 0.000 . 2 . . . . A 22 LYS HD3 . 34703 1 234 . 1 . 1 22 22 LYS HE2 H 1 2.817 0.000 . 2 . . . . A 22 LYS HE2 . 34703 1 235 . 1 . 1 22 22 LYS HE3 H 1 2.702 0.000 . 2 . . . . A 22 LYS HE3 . 34703 1 236 . 1 . 1 22 22 LYS CB C 13 32.897 0.000 . 1 . . . . A 22 LYS CB . 34703 1 237 . 1 . 1 22 22 LYS CG C 13 26.265 0.000 . 1 . . . . A 22 LYS CG . 34703 1 238 . 1 . 1 22 22 LYS CD C 13 28.800 0.000 . 1 . . . . A 22 LYS CD . 34703 1 239 . 1 . 1 22 22 LYS CE C 13 41.601 0.000 . 1 . . . . A 22 LYS CE . 34703 1 240 . 1 . 1 22 22 LYS N N 15 121.149 0.000 . 1 . . . . A 22 LYS N . 34703 1 241 . 1 . 1 23 23 LYS H H 1 7.899 0.000 . 1 . . . . A 23 LYS H . 34703 1 242 . 1 . 1 23 23 LYS HA H 1 4.104 0.000 . 1 . . . . A 23 LYS HA . 34703 1 243 . 1 . 1 23 23 LYS HB2 H 1 1.932 0.000 . 2 . . . . A 23 LYS HB2 . 34703 1 244 . 1 . 1 23 23 LYS HB3 H 1 1.932 0.000 . 2 . . . . A 23 LYS HB3 . 34703 1 245 . 1 . 1 23 23 LYS HG2 H 1 1.624 0.000 . 2 . . . . A 23 LYS HG2 . 34703 1 246 . 1 . 1 23 23 LYS HD2 H 1 1.696 0.000 . 2 . . . . A 23 LYS HD2 . 34703 1 247 . 1 . 1 23 23 LYS HD3 H 1 1.696 0.000 . 2 . . . . A 23 LYS HD3 . 34703 1 248 . 1 . 1 23 23 LYS HE2 H 1 2.961 0.000 . 2 . . . . A 23 LYS HE2 . 34703 1 249 . 1 . 1 23 23 LYS HE3 H 1 2.961 0.000 . 2 . . . . A 23 LYS HE3 . 34703 1 250 . 1 . 1 23 23 LYS CB C 13 31.944 0.000 . 1 . . . . A 23 LYS CB . 34703 1 251 . 1 . 1 23 23 LYS CG C 13 24.828 0.000 . 1 . . . . A 23 LYS CG . 34703 1 252 . 1 . 1 23 23 LYS CD C 13 28.938 0.000 . 1 . . . . A 23 LYS CD . 34703 1 253 . 1 . 1 23 23 LYS CE C 13 41.817 0.000 . 1 . . . . A 23 LYS CE . 34703 1 254 . 1 . 1 23 23 LYS N N 15 119.847 0.000 . 1 . . . . A 23 LYS N . 34703 1 255 . 1 . 1 24 24 GLY H H 1 7.842 0.000 . 1 . . . . A 24 GLY H . 34703 1 256 . 1 . 1 24 24 GLY HA2 H 1 4.123 0.000 . 2 . . . . A 24 GLY HA2 . 34703 1 257 . 1 . 1 24 24 GLY HA3 H 1 3.909 0.000 . 2 . . . . A 24 GLY HA3 . 34703 1 258 . 1 . 1 24 24 GLY CA C 13 45.431 0.000 . 1 . . . . A 24 GLY CA . 34703 1 259 . 1 . 1 24 24 GLY N N 15 105.733 0.000 . 1 . . . . A 24 GLY N . 34703 1 260 . 1 . 1 25 25 CYS H H 1 7.659 0.000 . 1 . . . . A 25 CYS H . 34703 1 261 . 1 . 1 25 25 CYS HA H 1 4.632 0.000 . 1 . . . . A 25 CYS HA . 34703 1 262 . 1 . 1 25 25 CYS HB2 H 1 2.990 0.000 . 2 . . . . A 25 CYS HB2 . 34703 1 263 . 1 . 1 25 25 CYS HB3 H 1 2.990 0.000 . 2 . . . . A 25 CYS HB3 . 34703 1 264 . 1 . 1 25 25 CYS CB C 13 38.640 0.000 . 1 . . . . A 25 CYS CB . 34703 1 265 . 1 . 1 25 25 CYS N N 15 118.746 0.000 . 1 . . . . A 25 CYS N . 34703 1 266 . 1 . 1 26 26 ARG H H 1 8.076 0.000 . 1 . . . . A 26 ARG H . 34703 1 267 . 1 . 1 26 26 ARG HA H 1 4.251 0.000 . 1 . . . . A 26 ARG HA . 34703 1 268 . 1 . 1 26 26 ARG HB2 H 1 1.766 0.000 . 2 . . . . A 26 ARG HB2 . 34703 1 269 . 1 . 1 26 26 ARG HB3 H 1 1.734 0.000 . 2 . . . . A 26 ARG HB3 . 34703 1 270 . 1 . 1 26 26 ARG HG2 H 1 1.459 0.000 . 2 . . . . A 26 ARG HG2 . 34703 1 271 . 1 . 1 26 26 ARG HG3 H 1 1.419 0.000 . 2 . . . . A 26 ARG HG3 . 34703 1 272 . 1 . 1 26 26 ARG HD2 H 1 3.140 0.000 . 2 . . . . A 26 ARG HD2 . 34703 1 273 . 1 . 1 26 26 ARG HD3 H 1 3.140 0.000 . 2 . . . . A 26 ARG HD3 . 34703 1 274 . 1 . 1 26 26 ARG HE H 1 7.131 0.000 . 1 . . . . A 26 ARG HE . 34703 1 275 . 1 . 1 26 26 ARG CB C 13 30.238 0.000 . 1 . . . . A 26 ARG CB . 34703 1 276 . 1 . 1 26 26 ARG CG C 13 26.551 0.000 . 1 . . . . A 26 ARG CG . 34703 1 277 . 1 . 1 26 26 ARG CD C 13 43.028 0.000 . 1 . . . . A 26 ARG CD . 34703 1 278 . 1 . 1 26 26 ARG N N 15 121.435 0.000 . 1 . . . . A 26 ARG N . 34703 1 279 . 1 . 1 26 26 ARG NE N 15 84.837 0.000 . 1 . . . . A 26 ARG NE . 34703 1 280 . 1 . 1 27 27 TYR H H 1 8.056 0.000 . 1 . . . . A 27 TYR H . 34703 1 281 . 1 . 1 27 27 TYR HA H 1 4.680 0.000 . 1 . . . . A 27 TYR HA . 34703 1 282 . 1 . 1 27 27 TYR HB2 H 1 3.206 0.000 . 2 . . . . A 27 TYR HB2 . 34703 1 283 . 1 . 1 27 27 TYR HB3 H 1 2.932 0.000 . 2 . . . . A 27 TYR HB3 . 34703 1 284 . 1 . 1 27 27 TYR HD1 H 1 7.181 0.000 . 1 . . . . A 27 TYR HD1 . 34703 1 285 . 1 . 1 27 27 TYR HD2 H 1 7.181 0.000 . 1 . . . . A 27 TYR HD2 . 34703 1 286 . 1 . 1 27 27 TYR HE1 H 1 6.841 0.000 . 1 . . . . A 27 TYR HE1 . 34703 1 287 . 1 . 1 27 27 TYR HE2 H 1 6.841 0.000 . 1 . . . . A 27 TYR HE2 . 34703 1 288 . 1 . 1 27 27 TYR CB C 13 38.617 0.000 . 1 . . . . A 27 TYR CB . 34703 1 289 . 1 . 1 27 27 TYR CD1 C 13 132.618 0.000 . 1 . . . . A 27 TYR CD1 . 34703 1 290 . 1 . 1 27 27 TYR CE1 C 13 117.789 0.000 . 1 . . . . A 27 TYR CE1 . 34703 1 291 . 1 . 1 27 27 TYR N N 15 119.843 0.000 . 1 . . . . A 27 TYR N . 34703 1 292 . 1 . 1 28 28 GLY H H 1 7.839 0.000 . 1 . . . . A 28 GLY H . 34703 1 293 . 1 . 1 28 28 GLY HA2 H 1 3.769 0.000 . 2 . . . . A 28 GLY HA2 . 34703 1 294 . 1 . 1 28 28 GLY HA3 H 1 3.769 0.000 . 2 . . . . A 28 GLY HA3 . 34703 1 295 . 1 . 1 28 28 GLY CA C 13 45.932 0.000 . 1 . . . . A 28 GLY CA . 34703 1 296 . 1 . 1 28 28 GLY N N 15 116.099 0.000 . 1 . . . . A 28 GLY N . 34703 1 stop_ save_