data_34793 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34793 _Entry.Title ; JzTx-34 toxin peptide W25A mutant ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-02-13 _Entry.Accession_date 2023-02-13 _Entry.Last_release_date 2023-03-30 _Entry.Original_release_date 2023-03-30 _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 C. Landon C. . . . 34793 2 H. Meudal H. . . . 34793 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'JZTX-34 PEPTIDE TOXIN' . 34793 TOXIN . 34793 'hNav1.1 channel sodium channel' . 34793 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34793 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 32 34793 '1H chemical shifts' 228 34793 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-07-17 . original BMRB . 34793 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8CJR 'BMRB Entry Tracking System' 34793 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34793 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37453200 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure-function relationship of new peptides activating human Nav1.1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomed. Pharmacother.' _Citation.Journal_name_full 'Biomedicine & pharmacotherapy = Biomedecine & pharmacotherapie' _Citation.Journal_volume 165 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1950-6007 _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 115173 _Citation.Page_last 115173 _Citation.Year 2023 _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 Ludivine Lopez L. . . . 34793 1 2 Stephan 'De Waard' S. . . . 34793 1 3 Herve Meudal H. . . . 34793 1 4 Cecile Caumes C. . . . 34793 1 5 Kuldip Khakh K. . . . 34793 1 6 Steve Peigneur S. . . . 34793 1 7 Barbara Oliveira-Mendes B. . . . 34793 1 8 Sophia Lin S. . . . 34793 1 9 Jolien 'De Waele' J. . . . 34793 1 10 Jerome Montnach J. . . . 34793 1 11 Sandrine Cestele S. . . . 34793 1 12 Agnes Tessier A. . . . 34793 1 13 J. Johnson J. P. . . 34793 1 14 Massimo Mantegazza M. . . . 34793 1 15 Jan Tytgat J. . . . 34793 1 16 Charles Cohen C. . . . 34793 1 17 Remy Beroud R. . . . 34793 1 18 Frank Bosmans F. . . . 34793 1 19 Celine Landon C. . . . 34793 1 20 Michel 'De Waard' M. . . . 34793 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34793 _Assembly.ID 1 _Assembly.Name Mu-theraphotoxin-Cg1a _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 C yes . . . . . . 34793 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 16 16 SG . . . . . . . . . . . . 34793 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 34793 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 34793 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34793 _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 C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ACREWLGGCSKDADCCAHLE CRKKAPYHCVWDWTV ; _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation W25A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4048.676 _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 JZTX-34 common 34793 1 Jingzhaotoxin-34 common 34793 1 Mu-TRTX-Cg1a common 34793 1 'Peptide F6-25.51' common 34793 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 34793 1 2 . CYS . 34793 1 3 . ARG . 34793 1 4 . GLU . 34793 1 5 . TRP . 34793 1 6 . LEU . 34793 1 7 . GLY . 34793 1 8 . GLY . 34793 1 9 . CYS . 34793 1 10 . SER . 34793 1 11 . LYS . 34793 1 12 . ASP . 34793 1 13 . ALA . 34793 1 14 . ASP . 34793 1 15 . CYS . 34793 1 16 . CYS . 34793 1 17 . ALA . 34793 1 18 . HIS . 34793 1 19 . LEU . 34793 1 20 . GLU . 34793 1 21 . CYS . 34793 1 22 . ARG . 34793 1 23 . LYS . 34793 1 24 . LYS . 34793 1 25 . ALA . 34793 1 26 . PRO . 34793 1 27 . TYR . 34793 1 28 . HIS . 34793 1 29 . CYS . 34793 1 30 . VAL . 34793 1 31 . TRP . 34793 1 32 . ASP . 34793 1 33 . TRP . 34793 1 34 . THR . 34793 1 35 . VAL . 34793 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 34793 1 . CYS 2 2 34793 1 . ARG 3 3 34793 1 . GLU 4 4 34793 1 . TRP 5 5 34793 1 . LEU 6 6 34793 1 . GLY 7 7 34793 1 . GLY 8 8 34793 1 . CYS 9 9 34793 1 . SER 10 10 34793 1 . LYS 11 11 34793 1 . ASP 12 12 34793 1 . ALA 13 13 34793 1 . ASP 14 14 34793 1 . CYS 15 15 34793 1 . CYS 16 16 34793 1 . ALA 17 17 34793 1 . HIS 18 18 34793 1 . LEU 19 19 34793 1 . GLU 20 20 34793 1 . CYS 21 21 34793 1 . ARG 22 22 34793 1 . LYS 23 23 34793 1 . LYS 24 24 34793 1 . ALA 25 25 34793 1 . PRO 26 26 34793 1 . TYR 27 27 34793 1 . HIS 28 28 34793 1 . CYS 29 29 34793 1 . VAL 30 30 34793 1 . TRP 31 31 34793 1 . ASP 32 32 34793 1 . TRP 33 33 34793 1 . THR 34 34 34793 1 . VAL 35 35 34793 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 34793 _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 . 278059 organism . Chilobrachys spiders . . Eukaryota Metazoa Chilobrachys . . . . . . . . . . . . . . 34793 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 34793 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34793 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34793 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1 mM unlabelled JzTx-34 W25A mutant (Jingzhaotoxin-34), 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'JzTx-34 W25A mutant (Jingzhaotoxin-34)' 'natural abundance' . . 1 $entity_1 . . 0.1 . . mM . . . . 34793 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 34793 _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' 0 . 'Not defined' 34793 1 pH 4.5 . pH 34793 1 pressure 1 . atm 34793 1 temperature 298 . K 34793 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34793 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34793 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34793 1 'structure calculation' . 34793 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34793 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34793 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34793 2 'peak picking' . 34793 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 34793 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 34793 _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 III HD' . 700 . . . 34793 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 34793 _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-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34793 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34793 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34793 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34793 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34793 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 34793 _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 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 34793 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 34793 _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-1H TOCSY' . . . 34793 1 2 '2D 1H-1H NOESY' . . . 34793 1 3 '2D 1H-1H COSY' . . . 34793 1 4 '2D 1H-15N HSQC' . . . 34793 1 5 '2D 1H-13C HSQC' . . . 34793 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 4.175 0.000 . 1 . . . . C 1 ALA HA . 34793 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.576 0.000 . 1 . . . . C 1 ALA HB1 . 34793 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.576 0.000 . 1 . . . . C 1 ALA HB2 . 34793 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.576 0.000 . 1 . . . . C 1 ALA HB3 . 34793 1 5 . 1 . 1 2 2 CYS H H 1 8.610 0.000 . 1 . . . . C 2 CYS H . 34793 1 6 . 1 . 1 2 2 CYS HA H 1 4.680 0.000 . 1 . . . . C 2 CYS HA . 34793 1 7 . 1 . 1 2 2 CYS HB2 H 1 3.146 0.000 . 1 . . . . C 2 CYS HB2 . 34793 1 8 . 1 . 1 2 2 CYS HB3 H 1 2.826 0.000 . 1 . . . . C 2 CYS HB3 . 34793 1 9 . 1 . 1 2 2 CYS N N 15 117.538 0.000 . 1 . . . . C 2 CYS N . 34793 1 10 . 1 . 1 3 3 ARG H H 1 9.245 0.000 . 1 . . . . C 3 ARG H . 34793 1 11 . 1 . 1 3 3 ARG HA H 1 4.463 0.000 . 1 . . . . C 3 ARG HA . 34793 1 12 . 1 . 1 3 3 ARG HB2 H 1 1.975 0.000 . 1 . . . . C 3 ARG HB2 . 34793 1 13 . 1 . 1 3 3 ARG HB3 H 1 1.675 0.000 . 1 . . . . C 3 ARG HB3 . 34793 1 14 . 1 . 1 3 3 ARG HG2 H 1 2.059 0.000 . 1 . . . . C 3 ARG HG2 . 34793 1 15 . 1 . 1 3 3 ARG HG3 H 1 1.797 0.000 . 1 . . . . C 3 ARG HG3 . 34793 1 16 . 1 . 1 3 3 ARG HD2 H 1 3.270 0.000 . 1 . . . . C 3 ARG HD2 . 34793 1 17 . 1 . 1 3 3 ARG HD3 H 1 3.270 0.000 . 1 . . . . C 3 ARG HD3 . 34793 1 18 . 1 . 1 3 3 ARG HE H 1 7.257 0.000 . 1 . . . . C 3 ARG HE . 34793 1 19 . 1 . 1 3 3 ARG N N 15 121.771 0.000 . 1 . . . . C 3 ARG N . 34793 1 20 . 1 . 1 4 4 GLU H H 1 8.323 0.000 . 1 . . . . C 4 GLU H . 34793 1 21 . 1 . 1 4 4 GLU HA H 1 4.087 0.000 . 1 . . . . C 4 GLU HA . 34793 1 22 . 1 . 1 4 4 GLU HB2 H 1 2.337 0.000 . 1 . . . . C 4 GLU HB2 . 34793 1 23 . 1 . 1 4 4 GLU HB3 H 1 1.897 0.000 . 1 . . . . C 4 GLU HB3 . 34793 1 24 . 1 . 1 4 4 GLU HG2 H 1 2.464 0.000 . 1 . . . . C 4 GLU HG2 . 34793 1 25 . 1 . 1 4 4 GLU HG3 H 1 2.337 0.000 . 1 . . . . C 4 GLU HG3 . 34793 1 26 . 1 . 1 4 4 GLU N N 15 121.366 0.000 . 1 . . . . C 4 GLU N . 34793 1 27 . 1 . 1 5 5 TRP H H 1 8.106 0.000 . 1 . . . . C 5 TRP H . 34793 1 28 . 1 . 1 5 5 TRP HA H 1 3.542 0.000 . 1 . . . . C 5 TRP HA . 34793 1 29 . 1 . 1 5 5 TRP HB2 H 1 2.559 0.000 . 1 . . . . C 5 TRP HB2 . 34793 1 30 . 1 . 1 5 5 TRP HB3 H 1 3.054 0.000 . 1 . . . . C 5 TRP HB3 . 34793 1 31 . 1 . 1 5 5 TRP HD1 H 1 6.420 0.000 . 1 . . . . C 5 TRP HD1 . 34793 1 32 . 1 . 1 5 5 TRP HE1 H 1 10.406 0.000 . 1 . . . . C 5 TRP HE1 . 34793 1 33 . 1 . 1 5 5 TRP HE3 H 1 7.537 0.000 . 1 . . . . C 5 TRP HE3 . 34793 1 34 . 1 . 1 5 5 TRP HZ2 H 1 7.604 0.000 . 1 . . . . C 5 TRP HZ2 . 34793 1 35 . 1 . 1 5 5 TRP HZ3 H 1 7.197 0.000 . 1 . . . . C 5 TRP HZ3 . 34793 1 36 . 1 . 1 5 5 TRP HH2 H 1 7.312 0.000 . 1 . . . . C 5 TRP HH2 . 34793 1 37 . 1 . 1 5 5 TRP N N 15 119.914 0.000 . 1 . . . . C 5 TRP N . 34793 1 38 . 1 . 1 6 6 LEU H H 1 8.450 0.000 . 1 . . . . C 6 LEU H . 34793 1 39 . 1 . 1 6 6 LEU HA H 1 2.999 0.000 . 1 . . . . C 6 LEU HA . 34793 1 40 . 1 . 1 6 6 LEU HB2 H 1 0.923 0.000 . 1 . . . . C 6 LEU HB2 . 34793 1 41 . 1 . 1 6 6 LEU HB3 H 1 1.489 0.000 . 1 . . . . C 6 LEU HB3 . 34793 1 42 . 1 . 1 6 6 LEU HG H 1 -0.116 0.000 . 1 . . . . C 6 LEU HG . 34793 1 43 . 1 . 1 6 6 LEU HD11 H 1 -0.116 0.000 . 1 . . . . C 6 LEU HD11 . 34793 1 44 . 1 . 1 6 6 LEU HD12 H 1 -0.116 0.000 . 1 . . . . C 6 LEU HD12 . 34793 1 45 . 1 . 1 6 6 LEU HD13 H 1 -0.116 0.000 . 1 . . . . C 6 LEU HD13 . 34793 1 46 . 1 . 1 6 6 LEU HD21 H 1 -0.527 0.000 . 1 . . . . C 6 LEU HD21 . 34793 1 47 . 1 . 1 6 6 LEU HD22 H 1 -0.527 0.000 . 1 . . . . C 6 LEU HD22 . 34793 1 48 . 1 . 1 6 6 LEU HD23 H 1 -0.527 0.000 . 1 . . . . C 6 LEU HD23 . 34793 1 49 . 1 . 1 6 6 LEU N N 15 121.647 0.000 . 1 . . . . C 6 LEU N . 34793 1 50 . 1 . 1 7 7 GLY H H 1 9.025 0.000 . 1 . . . . C 7 GLY H . 34793 1 51 . 1 . 1 7 7 GLY HA2 H 1 4.049 0.000 . 1 . . . . C 7 GLY HA2 . 34793 1 52 . 1 . 1 7 7 GLY HA3 H 1 3.437 0.000 . 1 . . . . C 7 GLY HA3 . 34793 1 53 . 1 . 1 7 7 GLY N N 15 110.162 0.000 . 1 . . . . C 7 GLY N . 34793 1 54 . 1 . 1 8 8 GLY H H 1 8.619 0.000 . 1 . . . . C 8 GLY H . 34793 1 55 . 1 . 1 8 8 GLY HA2 H 1 3.790 0.000 . 1 . . . . C 8 GLY HA2 . 34793 1 56 . 1 . 1 8 8 GLY HA3 H 1 4.286 0.000 . 1 . . . . C 8 GLY HA3 . 34793 1 57 . 1 . 1 8 8 GLY N N 15 109.572 0.000 . 1 . . . . C 8 GLY N . 34793 1 58 . 1 . 1 9 9 CYS H H 1 7.571 0.000 . 1 . . . . C 9 CYS H . 34793 1 59 . 1 . 1 9 9 CYS HA H 1 4.950 0.000 . 1 . . . . C 9 CYS HA . 34793 1 60 . 1 . 1 9 9 CYS HB2 H 1 3.238 0.000 . 1 . . . . C 9 CYS HB2 . 34793 1 61 . 1 . 1 9 9 CYS HB3 H 1 3.238 0.000 . 1 . . . . C 9 CYS HB3 . 34793 1 62 . 1 . 1 9 9 CYS N N 15 114.623 0.000 . 1 . . . . C 9 CYS N . 34793 1 63 . 1 . 1 10 10 SER H H 1 9.596 0.000 . 1 . . . . C 10 SER H . 34793 1 64 . 1 . 1 10 10 SER HA H 1 4.577 0.000 . 1 . . . . C 10 SER HA . 34793 1 65 . 1 . 1 10 10 SER HB2 H 1 3.827 0.000 . 1 . . . . C 10 SER HB2 . 34793 1 66 . 1 . 1 10 10 SER HB3 H 1 3.784 0.000 . 1 . . . . C 10 SER HB3 . 34793 1 67 . 1 . 1 10 10 SER N N 15 112.714 0.000 . 1 . . . . C 10 SER N . 34793 1 68 . 1 . 1 11 11 LYS H H 1 7.994 0.000 . 1 . . . . C 11 LYS H . 34793 1 69 . 1 . 1 11 11 LYS HA H 1 4.658 0.000 . 1 . . . . C 11 LYS HA . 34793 1 70 . 1 . 1 11 11 LYS HB2 H 1 1.979 0.000 . 1 . . . . C 11 LYS HB2 . 34793 1 71 . 1 . 1 11 11 LYS HB3 H 1 1.861 0.000 . 1 . . . . C 11 LYS HB3 . 34793 1 72 . 1 . 1 11 11 LYS HG2 H 1 1.037 0.000 . 1 . . . . C 11 LYS HG2 . 34793 1 73 . 1 . 1 11 11 LYS HG3 H 1 1.452 0.000 . 1 . . . . C 11 LYS HG3 . 34793 1 74 . 1 . 1 11 11 LYS HD2 H 1 1.682 0.000 . 1 . . . . C 11 LYS HD2 . 34793 1 75 . 1 . 1 11 11 LYS HD3 H 1 1.592 0.000 . 1 . . . . C 11 LYS HD3 . 34793 1 76 . 1 . 1 11 11 LYS HE2 H 1 2.974 0.000 . 1 . . . . C 11 LYS HE2 . 34793 1 77 . 1 . 1 11 11 LYS HE3 H 1 2.849 0.000 . 1 . . . . C 11 LYS HE3 . 34793 1 78 . 1 . 1 11 11 LYS N N 15 119.321 0.000 . 1 . . . . C 11 LYS N . 34793 1 79 . 1 . 1 12 12 ASP H H 1 9.014 0.000 . 1 . . . . C 12 ASP H . 34793 1 80 . 1 . 1 12 12 ASP HA H 1 4.138 0.000 . 1 . . . . C 12 ASP HA . 34793 1 81 . 1 . 1 12 12 ASP HB2 H 1 2.925 0.000 . 1 . . . . C 12 ASP HB2 . 34793 1 82 . 1 . 1 12 12 ASP HB3 H 1 2.632 0.000 . 1 . . . . C 12 ASP HB3 . 34793 1 83 . 1 . 1 12 12 ASP N N 15 124.044 0.000 . 1 . . . . C 12 ASP N . 34793 1 84 . 1 . 1 13 13 ALA H H 1 8.310 0.000 . 1 . . . . C 13 ALA H . 34793 1 85 . 1 . 1 13 13 ALA HA H 1 4.231 0.000 . 1 . . . . C 13 ALA HA . 34793 1 86 . 1 . 1 13 13 ALA HB1 H 1 1.379 0.000 . 1 . . . . C 13 ALA HB1 . 34793 1 87 . 1 . 1 13 13 ALA HB2 H 1 1.379 0.000 . 1 . . . . C 13 ALA HB2 . 34793 1 88 . 1 . 1 13 13 ALA HB3 H 1 1.379 0.000 . 1 . . . . C 13 ALA HB3 . 34793 1 89 . 1 . 1 13 13 ALA N N 15 117.805 0.000 . 1 . . . . C 13 ALA N . 34793 1 90 . 1 . 1 14 14 ASP H H 1 8.020 0.000 . 1 . . . . C 14 ASP H . 34793 1 91 . 1 . 1 14 14 ASP HA H 1 5.076 0.000 . 1 . . . . C 14 ASP HA . 34793 1 92 . 1 . 1 14 14 ASP HB2 H 1 2.803 0.000 . 1 . . . . C 14 ASP HB2 . 34793 1 93 . 1 . 1 14 14 ASP HB3 H 1 3.184 0.000 . 1 . . . . C 14 ASP HB3 . 34793 1 94 . 1 . 1 14 14 ASP N N 15 117.834 0.000 . 1 . . . . C 14 ASP N . 34793 1 95 . 1 . 1 15 15 CYS H H 1 7.681 0.000 . 1 . . . . C 15 CYS H . 34793 1 96 . 1 . 1 15 15 CYS HA H 1 4.454 0.000 . 1 . . . . C 15 CYS HA . 34793 1 97 . 1 . 1 15 15 CYS HB2 H 1 2.838 0.000 . 1 . . . . C 15 CYS HB2 . 34793 1 98 . 1 . 1 15 15 CYS HB3 H 1 3.016 0.000 . 1 . . . . C 15 CYS HB3 . 34793 1 99 . 1 . 1 15 15 CYS N N 15 116.108 0.000 . 1 . . . . C 15 CYS N . 34793 1 100 . 1 . 1 16 16 CYS H H 1 9.024 0.000 . 1 . . . . C 16 CYS H . 34793 1 101 . 1 . 1 16 16 CYS HA H 1 4.647 0.000 . 1 . . . . C 16 CYS HA . 34793 1 102 . 1 . 1 16 16 CYS HB2 H 1 3.537 0.000 . 1 . . . . C 16 CYS HB2 . 34793 1 103 . 1 . 1 16 16 CYS HB3 H 1 2.561 0.000 . 1 . . . . C 16 CYS HB3 . 34793 1 104 . 1 . 1 16 16 CYS N N 15 119.291 0.000 . 1 . . . . C 16 CYS N . 34793 1 105 . 1 . 1 17 17 ALA H H 1 7.834 0.000 . 1 . . . . C 17 ALA H . 34793 1 106 . 1 . 1 17 17 ALA HA H 1 4.033 0.000 . 1 . . . . C 17 ALA HA . 34793 1 107 . 1 . 1 17 17 ALA HB1 H 1 1.182 0.000 . 1 . . . . C 17 ALA HB1 . 34793 1 108 . 1 . 1 17 17 ALA HB2 H 1 1.182 0.000 . 1 . . . . C 17 ALA HB2 . 34793 1 109 . 1 . 1 17 17 ALA HB3 H 1 1.182 0.000 . 1 . . . . C 17 ALA HB3 . 34793 1 110 . 1 . 1 17 17 ALA N N 15 118.979 0.000 . 1 . . . . C 17 ALA N . 34793 1 111 . 1 . 1 18 18 HIS H H 1 8.578 0.000 . 1 . . . . C 18 HIS H . 34793 1 112 . 1 . 1 18 18 HIS HA H 1 4.284 0.000 . 1 . . . . C 18 HIS HA . 34793 1 113 . 1 . 1 18 18 HIS HB2 H 1 3.644 0.000 . 1 . . . . C 18 HIS HB2 . 34793 1 114 . 1 . 1 18 18 HIS HB3 H 1 3.963 0.000 . 1 . . . . C 18 HIS HB3 . 34793 1 115 . 1 . 1 18 18 HIS HD2 H 1 7.256 0.000 . 1 . . . . C 18 HIS HD2 . 34793 1 116 . 1 . 1 18 18 HIS HE1 H 1 8.629 0.000 . 1 . . . . C 18 HIS HE1 . 34793 1 117 . 1 . 1 18 18 HIS N N 15 109.818 0.000 . 1 . . . . C 18 HIS N . 34793 1 118 . 1 . 1 19 19 LEU H H 1 7.722 0.000 . 1 . . . . C 19 LEU H . 34793 1 119 . 1 . 1 19 19 LEU HA H 1 5.181 0.000 . 1 . . . . C 19 LEU HA . 34793 1 120 . 1 . 1 19 19 LEU HB2 H 1 1.014 0.000 . 1 . . . . C 19 LEU HB2 . 34793 1 121 . 1 . 1 19 19 LEU HB3 H 1 2.218 0.000 . 1 . . . . C 19 LEU HB3 . 34793 1 122 . 1 . 1 19 19 LEU HG H 1 1.295 0.000 . 1 . . . . C 19 LEU HG . 34793 1 123 . 1 . 1 19 19 LEU HD11 H 1 0.608 0.000 . 1 . . . . C 19 LEU HD11 . 34793 1 124 . 1 . 1 19 19 LEU HD12 H 1 0.608 0.000 . 1 . . . . C 19 LEU HD12 . 34793 1 125 . 1 . 1 19 19 LEU HD13 H 1 0.608 0.000 . 1 . . . . C 19 LEU HD13 . 34793 1 126 . 1 . 1 19 19 LEU HD21 H 1 -0.294 0.000 . 1 . . . . C 19 LEU HD21 . 34793 1 127 . 1 . 1 19 19 LEU HD22 H 1 -0.294 0.000 . 1 . . . . C 19 LEU HD22 . 34793 1 128 . 1 . 1 19 19 LEU HD23 H 1 -0.294 0.000 . 1 . . . . C 19 LEU HD23 . 34793 1 129 . 1 . 1 19 19 LEU N N 15 118.073 0.000 . 1 . . . . C 19 LEU N . 34793 1 130 . 1 . 1 20 20 GLU H H 1 9.314 0.000 . 1 . . . . C 20 GLU H . 34793 1 131 . 1 . 1 20 20 GLU HA H 1 4.498 0.000 . 1 . . . . C 20 GLU HA . 34793 1 132 . 1 . 1 20 20 GLU HB2 H 1 1.899 0.000 . 1 . . . . C 20 GLU HB2 . 34793 1 133 . 1 . 1 20 20 GLU HB3 H 1 1.985 0.000 . 1 . . . . C 20 GLU HB3 . 34793 1 134 . 1 . 1 20 20 GLU HG2 H 1 1.990 0.000 . 1 . . . . C 20 GLU HG2 . 34793 1 135 . 1 . 1 20 20 GLU HG3 H 1 2.145 0.000 . 1 . . . . C 20 GLU HG3 . 34793 1 136 . 1 . 1 20 20 GLU N N 15 117.131 0.000 . 1 . . . . C 20 GLU N . 34793 1 137 . 1 . 1 21 21 CYS H H 1 9.547 0.000 . 1 . . . . C 21 CYS H . 34793 1 138 . 1 . 1 21 21 CYS HA H 1 4.706 0.000 . 1 . . . . C 21 CYS HA . 34793 1 139 . 1 . 1 21 21 CYS HB2 H 1 2.672 0.000 . 1 . . . . C 21 CYS HB2 . 34793 1 140 . 1 . 1 21 21 CYS HB3 H 1 2.570 0.000 . 1 . . . . C 21 CYS HB3 . 34793 1 141 . 1 . 1 21 21 CYS N N 15 122.371 0.000 . 1 . . . . C 21 CYS N . 34793 1 142 . 1 . 1 22 22 ARG H H 1 7.929 0.000 . 1 . . . . C 22 ARG H . 34793 1 143 . 1 . 1 22 22 ARG HA H 1 4.052 0.000 . 1 . . . . C 22 ARG HA . 34793 1 144 . 1 . 1 22 22 ARG HB2 H 1 2.030 0.000 . 1 . . . . C 22 ARG HB2 . 34793 1 145 . 1 . 1 22 22 ARG HB3 H 1 1.804 0.000 . 1 . . . . C 22 ARG HB3 . 34793 1 146 . 1 . 1 22 22 ARG HG2 H 1 1.749 0.000 . 1 . . . . C 22 ARG HG2 . 34793 1 147 . 1 . 1 22 22 ARG HG3 H 1 1.749 0.000 . 1 . . . . C 22 ARG HG3 . 34793 1 148 . 1 . 1 22 22 ARG HD2 H 1 3.182 0.000 . 1 . . . . C 22 ARG HD2 . 34793 1 149 . 1 . 1 22 22 ARG HD3 H 1 2.919 0.000 . 1 . . . . C 22 ARG HD3 . 34793 1 150 . 1 . 1 22 22 ARG HE H 1 7.014 0.000 . 1 . . . . C 22 ARG HE . 34793 1 151 . 1 . 1 22 22 ARG N N 15 130.156 0.000 . 1 . . . . C 22 ARG N . 34793 1 152 . 1 . 1 23 23 LYS H H 1 8.376 0.000 . 1 . . . . C 23 LYS H . 34793 1 153 . 1 . 1 23 23 LYS HA H 1 3.918 0.000 . 1 . . . . C 23 LYS HA . 34793 1 154 . 1 . 1 23 23 LYS HB2 H 1 1.605 0.000 . 1 . . . . C 23 LYS HB2 . 34793 1 155 . 1 . 1 23 23 LYS HB3 H 1 1.836 0.000 . 1 . . . . C 23 LYS HB3 . 34793 1 156 . 1 . 1 23 23 LYS HG2 H 1 1.243 0.000 . 1 . . . . C 23 LYS HG2 . 34793 1 157 . 1 . 1 23 23 LYS HG3 H 1 1.462 0.000 . 1 . . . . C 23 LYS HG3 . 34793 1 158 . 1 . 1 23 23 LYS HD2 H 1 1.532 0.000 . 1 . . . . C 23 LYS HD2 . 34793 1 159 . 1 . 1 23 23 LYS HD3 H 1 1.532 0.000 . 1 . . . . C 23 LYS HD3 . 34793 1 160 . 1 . 1 23 23 LYS HE2 H 1 2.962 0.000 . 1 . . . . C 23 LYS HE2 . 34793 1 161 . 1 . 1 23 23 LYS HE3 H 1 2.962 0.000 . 1 . . . . C 23 LYS HE3 . 34793 1 162 . 1 . 1 23 23 LYS N N 15 122.163 0.000 . 1 . . . . C 23 LYS N . 34793 1 163 . 1 . 1 24 24 LYS H H 1 7.282 0.000 . 1 . . . . C 24 LYS H . 34793 1 164 . 1 . 1 24 24 LYS HA H 1 4.430 0.000 . 1 . . . . C 24 LYS HA . 34793 1 165 . 1 . 1 24 24 LYS HB2 H 1 1.652 0.000 . 1 . . . . C 24 LYS HB2 . 34793 1 166 . 1 . 1 24 24 LYS HB3 H 1 1.517 0.000 . 1 . . . . C 24 LYS HB3 . 34793 1 167 . 1 . 1 24 24 LYS HG2 H 1 1.326 0.000 . 1 . . . . C 24 LYS HG2 . 34793 1 168 . 1 . 1 24 24 LYS HG3 H 1 1.326 0.000 . 1 . . . . C 24 LYS HG3 . 34793 1 169 . 1 . 1 24 24 LYS HD2 H 1 1.649 0.000 . 1 . . . . C 24 LYS HD2 . 34793 1 170 . 1 . 1 24 24 LYS HD3 H 1 1.648 0.000 . 1 . . . . C 24 LYS HD3 . 34793 1 171 . 1 . 1 24 24 LYS HE2 H 1 2.965 0.000 . 1 . . . . C 24 LYS HE2 . 34793 1 172 . 1 . 1 24 24 LYS HE3 H 1 2.965 0.000 . 1 . . . . C 24 LYS HE3 . 34793 1 173 . 1 . 1 24 24 LYS N N 15 120.127 0.000 . 1 . . . . C 24 LYS N . 34793 1 174 . 1 . 1 25 25 ALA H H 1 8.347 0.000 . 1 . . . . C 25 ALA H . 34793 1 175 . 1 . 1 25 25 ALA HA H 1 3.319 0.000 . 1 . . . . C 25 ALA HA . 34793 1 176 . 1 . 1 25 25 ALA HB1 H 1 1.094 0.000 . 1 . . . . C 25 ALA HB1 . 34793 1 177 . 1 . 1 25 25 ALA HB2 H 1 1.094 0.000 . 1 . . . . C 25 ALA HB2 . 34793 1 178 . 1 . 1 25 25 ALA HB3 H 1 1.094 0.000 . 1 . . . . C 25 ALA HB3 . 34793 1 179 . 1 . 1 25 25 ALA N N 15 125.520 0.000 . 1 . . . . C 25 ALA N . 34793 1 180 . 1 . 1 26 26 PRO HA H 1 4.244 0.000 . 1 . . . . C 26 PRO HA . 34793 1 181 . 1 . 1 26 26 PRO HB2 H 1 1.784 0.000 . 1 . . . . C 26 PRO HB2 . 34793 1 182 . 1 . 1 26 26 PRO HB3 H 1 2.202 0.000 . 1 . . . . C 26 PRO HB3 . 34793 1 183 . 1 . 1 26 26 PRO HG2 H 1 1.734 0.000 . 1 . . . . C 26 PRO HG2 . 34793 1 184 . 1 . 1 26 26 PRO HG3 H 1 1.851 0.000 . 1 . . . . C 26 PRO HG3 . 34793 1 185 . 1 . 1 26 26 PRO HD2 H 1 3.368 0.000 . 1 . . . . C 26 PRO HD2 . 34793 1 186 . 1 . 1 26 26 PRO HD3 H 1 3.474 0.000 . 1 . . . . C 26 PRO HD3 . 34793 1 187 . 1 . 1 27 27 TYR H H 1 8.490 0.000 . 1 . . . . C 27 TYR H . 34793 1 188 . 1 . 1 27 27 TYR HA H 1 4.390 0.000 . 1 . . . . C 27 TYR HA . 34793 1 189 . 1 . 1 27 27 TYR HB2 H 1 3.125 0.000 . 1 . . . . C 27 TYR HB2 . 34793 1 190 . 1 . 1 27 27 TYR HB3 H 1 3.242 0.000 . 1 . . . . C 27 TYR HB3 . 34793 1 191 . 1 . 1 27 27 TYR HD1 H 1 7.098 0.000 . 1 . . . . C 27 TYR HD1 . 34793 1 192 . 1 . 1 27 27 TYR HD2 H 1 7.098 0.000 . 1 . . . . C 27 TYR HD2 . 34793 1 193 . 1 . 1 27 27 TYR HE1 H 1 6.640 0.000 . 1 . . . . C 27 TYR HE1 . 34793 1 194 . 1 . 1 27 27 TYR HE2 H 1 6.640 0.000 . 1 . . . . C 27 TYR HE2 . 34793 1 195 . 1 . 1 27 27 TYR N N 15 124.471 0.000 . 1 . . . . C 27 TYR N . 34793 1 196 . 1 . 1 28 28 HIS H H 1 7.120 0.000 . 1 . . . . C 28 HIS H . 34793 1 197 . 1 . 1 28 28 HIS HA H 1 5.542 0.000 . 1 . . . . C 28 HIS HA . 34793 1 198 . 1 . 1 28 28 HIS HB2 H 1 2.971 0.000 . 1 . . . . C 28 HIS HB2 . 34793 1 199 . 1 . 1 28 28 HIS HB3 H 1 2.600 0.000 . 1 . . . . C 28 HIS HB3 . 34793 1 200 . 1 . 1 28 28 HIS HD2 H 1 6.665 0.000 . 1 . . . . C 28 HIS HD2 . 34793 1 201 . 1 . 1 28 28 HIS HE1 H 1 8.375 0.000 . 1 . . . . C 28 HIS HE1 . 34793 1 202 . 1 . 1 28 28 HIS N N 15 117.902 0.000 . 1 . . . . C 28 HIS N . 34793 1 203 . 1 . 1 29 29 CYS H H 1 9.036 0.000 . 1 . . . . C 29 CYS H . 34793 1 204 . 1 . 1 29 29 CYS HA H 1 5.075 0.000 . 1 . . . . C 29 CYS HA . 34793 1 205 . 1 . 1 29 29 CYS HB2 H 1 2.702 0.000 . 1 . . . . C 29 CYS HB2 . 34793 1 206 . 1 . 1 29 29 CYS HB3 H 1 2.939 0.000 . 1 . . . . C 29 CYS HB3 . 34793 1 207 . 1 . 1 29 29 CYS N N 15 120.723 0.000 . 1 . . . . C 29 CYS N . 34793 1 208 . 1 . 1 30 30 VAL H H 1 9.693 0.000 . 1 . . . . C 30 VAL H . 34793 1 209 . 1 . 1 30 30 VAL HA H 1 4.755 0.000 . 1 . . . . C 30 VAL HA . 34793 1 210 . 1 . 1 30 30 VAL HB H 1 2.453 0.000 . 1 . . . . C 30 VAL HB . 34793 1 211 . 1 . 1 30 30 VAL HG11 H 1 0.990 0.000 . 1 . . . . C 30 VAL HG11 . 34793 1 212 . 1 . 1 30 30 VAL HG12 H 1 0.990 0.000 . 1 . . . . C 30 VAL HG12 . 34793 1 213 . 1 . 1 30 30 VAL HG13 H 1 0.990 0.000 . 1 . . . . C 30 VAL HG13 . 34793 1 214 . 1 . 1 30 30 VAL HG21 H 1 0.839 0.000 . 1 . . . . C 30 VAL HG21 . 34793 1 215 . 1 . 1 30 30 VAL HG22 H 1 0.839 0.000 . 1 . . . . C 30 VAL HG22 . 34793 1 216 . 1 . 1 30 30 VAL HG23 H 1 0.839 0.000 . 1 . . . . C 30 VAL HG23 . 34793 1 217 . 1 . 1 31 31 TRP H H 1 7.383 0.000 . 1 . . . . C 31 TRP H . 34793 1 218 . 1 . 1 31 31 TRP HA H 1 4.812 0.000 . 1 . . . . C 31 TRP HA . 34793 1 219 . 1 . 1 31 31 TRP HB2 H 1 2.394 0.000 . 1 . . . . C 31 TRP HB2 . 34793 1 220 . 1 . 1 31 31 TRP HB3 H 1 2.268 0.000 . 1 . . . . C 31 TRP HB3 . 34793 1 221 . 1 . 1 31 31 TRP HD1 H 1 6.795 0.000 . 1 . . . . C 31 TRP HD1 . 34793 1 222 . 1 . 1 31 31 TRP HE1 H 1 8.283 0.000 . 1 . . . . C 31 TRP HE1 . 34793 1 223 . 1 . 1 31 31 TRP HE3 H 1 7.639 0.000 . 1 . . . . C 31 TRP HE3 . 34793 1 224 . 1 . 1 31 31 TRP HZ2 H 1 7.044 0.000 . 1 . . . . C 31 TRP HZ2 . 34793 1 225 . 1 . 1 31 31 TRP HZ3 H 1 7.112 0.000 . 1 . . . . C 31 TRP HZ3 . 34793 1 226 . 1 . 1 31 31 TRP HH2 H 1 7.186 0.000 . 1 . . . . C 31 TRP HH2 . 34793 1 227 . 1 . 1 31 31 TRP N N 15 121.033 0.000 . 1 . . . . C 31 TRP N . 34793 1 228 . 1 . 1 32 32 ASP H H 1 8.912 0.000 . 1 . . . . C 32 ASP H . 34793 1 229 . 1 . 1 32 32 ASP HA H 1 4.387 0.000 . 1 . . . . C 32 ASP HA . 34793 1 230 . 1 . 1 32 32 ASP HB2 H 1 2.880 0.000 . 1 . . . . C 32 ASP HB2 . 34793 1 231 . 1 . 1 32 32 ASP HB3 H 1 2.429 0.000 . 1 . . . . C 32 ASP HB3 . 34793 1 232 . 1 . 1 32 32 ASP N N 15 122.283 0.000 . 1 . . . . C 32 ASP N . 34793 1 233 . 1 . 1 33 33 TRP H H 1 7.497 0.000 . 1 . . . . C 33 TRP H . 34793 1 234 . 1 . 1 33 33 TRP HA H 1 4.813 0.000 . 1 . . . . C 33 TRP HA . 34793 1 235 . 1 . 1 33 33 TRP HB2 H 1 3.471 0.000 . 1 . . . . C 33 TRP HB2 . 34793 1 236 . 1 . 1 33 33 TRP HB3 H 1 3.327 0.000 . 1 . . . . C 33 TRP HB3 . 34793 1 237 . 1 . 1 33 33 TRP HD1 H 1 7.248 0.000 . 1 . . . . C 33 TRP HD1 . 34793 1 238 . 1 . 1 33 33 TRP HE1 H 1 9.844 0.000 . 1 . . . . C 33 TRP HE1 . 34793 1 239 . 1 . 1 33 33 TRP HE3 H 1 7.664 0.000 . 1 . . . . C 33 TRP HE3 . 34793 1 240 . 1 . 1 33 33 TRP HZ2 H 1 6.793 0.000 . 1 . . . . C 33 TRP HZ2 . 34793 1 241 . 1 . 1 33 33 TRP HZ3 H 1 6.999 0.000 . 1 . . . . C 33 TRP HZ3 . 34793 1 242 . 1 . 1 33 33 TRP HH2 H 1 6.723 0.000 . 1 . . . . C 33 TRP HH2 . 34793 1 243 . 1 . 1 33 33 TRP N N 15 117.031 0.000 . 1 . . . . C 33 TRP N . 34793 1 244 . 1 . 1 34 34 THR H H 1 7.959 0.000 . 1 . . . . C 34 THR H . 34793 1 245 . 1 . 1 34 34 THR HA H 1 4.313 0.000 . 1 . . . . C 34 THR HA . 34793 1 246 . 1 . 1 34 34 THR HB H 1 4.216 0.000 . 1 . . . . C 34 THR HB . 34793 1 247 . 1 . 1 34 34 THR HG21 H 1 0.969 0.000 . 1 . . . . C 34 THR HG21 . 34793 1 248 . 1 . 1 34 34 THR HG22 H 1 0.969 0.000 . 1 . . . . C 34 THR HG22 . 34793 1 249 . 1 . 1 34 34 THR HG23 H 1 0.969 0.000 . 1 . . . . C 34 THR HG23 . 34793 1 250 . 1 . 1 34 34 THR N N 15 115.158 0.000 . 1 . . . . C 34 THR N . 34793 1 251 . 1 . 1 35 35 VAL H H 1 7.517 0.000 . 1 . . . . C 35 VAL H . 34793 1 252 . 1 . 1 35 35 VAL HA H 1 3.993 0.000 . 1 . . . . C 35 VAL HA . 34793 1 253 . 1 . 1 35 35 VAL HB H 1 2.053 0.000 . 1 . . . . C 35 VAL HB . 34793 1 254 . 1 . 1 35 35 VAL HG11 H 1 0.846 0.000 . 1 . . . . C 35 VAL HG11 . 34793 1 255 . 1 . 1 35 35 VAL HG12 H 1 0.846 0.000 . 1 . . . . C 35 VAL HG12 . 34793 1 256 . 1 . 1 35 35 VAL HG13 H 1 0.846 0.000 . 1 . . . . C 35 VAL HG13 . 34793 1 257 . 1 . 1 35 35 VAL HG21 H 1 0.845 0.000 . 1 . . . . C 35 VAL HG21 . 34793 1 258 . 1 . 1 35 35 VAL HG22 H 1 0.845 0.000 . 1 . . . . C 35 VAL HG22 . 34793 1 259 . 1 . 1 35 35 VAL HG23 H 1 0.845 0.000 . 1 . . . . C 35 VAL HG23 . 34793 1 260 . 1 . 1 35 35 VAL N N 15 125.921 0.000 . 1 . . . . C 35 VAL N . 34793 1 stop_ save_