data_31124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31124 _Entry.Title ; NMR structure of the funnel-web spider toxin Hc3a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-06 _Entry.Accession_date 2023-11-06 _Entry.Last_release_date 2024-03-05 _Entry.Original_release_date 2024-03-05 _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 E. Budusan E. . . . 31124 2 C. Payne C. D. . . 31124 3 T. Gonzalez T. I. . . 31124 4 R. Clark R. J. . . 31124 5 K. Rosengren K. J. . . 31124 6 L. Rash L. D. . . 31124 7 B. Cristofori-Armstrong B. . . . 31124 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Acid-sensing ion channel' . 31124 'Inhibitor cystine knot' . 31124 TOXIN . 31124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 116 31124 '15N chemical shifts' 40 31124 '1H chemical shifts' 269 31124 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 . . 2024-03-08 . original BMRB . 31124 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8UWF 'BMRB Entry Tracking System' 31124 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31124 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The funnel-web spider venom derived single knot peptide Hc3a modulates acid-sensing ion channel 1a desensitisation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 E. Budusan E. . . . 31124 1 2 C. Payne C. D. . . 31124 1 3 T. Gonzalez T. I. . . 31124 1 4 A. Obergrussberger A. . . . 31124 1 5 N. Becker N. . . . 31124 1 6 R. Clark R. J. . . 31124 1 7 K. Rosengren K. J. . . 31124 1 8 L. Rash L. D. . . 31124 1 9 B. Cristofori-Armstrong B. . . . 31124 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31124 _Assembly.ID 1 _Assembly.Name Pi-Hexatoxin-Hc1b_1 _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 . . . . . . 31124 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 4 4 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 31124 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 31124 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 31124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31124 _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 ; GNECIRKWLSCVDRKNDCCE GLECWKRRGNKSSVCVPIT ; _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 39 _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 4495.241 _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 . GLY . 31124 1 2 . ASN . 31124 1 3 . GLU . 31124 1 4 . CYS . 31124 1 5 . ILE . 31124 1 6 . ARG . 31124 1 7 . LYS . 31124 1 8 . TRP . 31124 1 9 . LEU . 31124 1 10 . SER . 31124 1 11 . CYS . 31124 1 12 . VAL . 31124 1 13 . ASP . 31124 1 14 . ARG . 31124 1 15 . LYS . 31124 1 16 . ASN . 31124 1 17 . ASP . 31124 1 18 . CYS . 31124 1 19 . CYS . 31124 1 20 . GLU . 31124 1 21 . GLY . 31124 1 22 . LEU . 31124 1 23 . GLU . 31124 1 24 . CYS . 31124 1 25 . TRP . 31124 1 26 . LYS . 31124 1 27 . ARG . 31124 1 28 . ARG . 31124 1 29 . GLY . 31124 1 30 . ASN . 31124 1 31 . LYS . 31124 1 32 . SER . 31124 1 33 . SER . 31124 1 34 . VAL . 31124 1 35 . CYS . 31124 1 36 . VAL . 31124 1 37 . PRO . 31124 1 38 . ILE . 31124 1 39 . THR . 31124 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 . GLY 1 1 31124 1 . ASN 2 2 31124 1 . GLU 3 3 31124 1 . CYS 4 4 31124 1 . ILE 5 5 31124 1 . ARG 6 6 31124 1 . LYS 7 7 31124 1 . TRP 8 8 31124 1 . LEU 9 9 31124 1 . SER 10 10 31124 1 . CYS 11 11 31124 1 . VAL 12 12 31124 1 . ASP 13 13 31124 1 . ARG 14 14 31124 1 . LYS 15 15 31124 1 . ASN 16 16 31124 1 . ASP 17 17 31124 1 . CYS 18 18 31124 1 . CYS 19 19 31124 1 . GLU 20 20 31124 1 . GLY 21 21 31124 1 . LEU 22 22 31124 1 . GLU 23 23 31124 1 . CYS 24 24 31124 1 . TRP 25 25 31124 1 . LYS 26 26 31124 1 . ARG 27 27 31124 1 . ARG 28 28 31124 1 . GLY 29 29 31124 1 . ASN 30 30 31124 1 . LYS 31 31 31124 1 . SER 32 32 31124 1 . SER 33 33 31124 1 . VAL 34 34 31124 1 . CYS 35 35 31124 1 . VAL 36 36 31124 1 . PRO 37 37 31124 1 . ILE 38 38 31124 1 . THR 39 39 31124 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 31124 _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 . 1107879 organism . 'Hadronyche cerberea' 'Hadronyche cerberea' . . Eukaryota Metazoa Hadronyche cerberea . . . . . . . . . . . . . 31124 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 31124 _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 . . . . . . . . . . 31124 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31124 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mg/mL Hc3a, 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 Hc3a 'natural abundance' . . 1 $entity_1 . . 4 . . mg/mL 0.1 . . . 31124 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 31124 _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 . mM 31124 1 pH 3.5 . pH 31124 1 pressure 1 . atm 31124 1 temperature 298 . K 31124 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31124 _Sample_condition_list.ID 2 _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 . mM 31124 2 pH 3.5 . pH 31124 2 pressure 1 . atm 31124 2 temperature 288 . K 31124 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 31124 _Sample_condition_list.ID 3 _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 . mM 31124 3 pH 3.5 . pH 31124 3 pressure 1 . atm 31124 3 temperature 293 . K 31124 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 31124 _Sample_condition_list.ID 4 _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 . mM 31124 4 pH 3.5 . pH 31124 4 pressure 1 . atm 31124 4 temperature 303 . K 31124 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 31124 _Sample_condition_list.ID 5 _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 . mM 31124 5 pH 3.5 . pH 31124 5 pressure 1 . atm 31124 5 temperature 308 . K 31124 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31124 _Software.ID 1 _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' . . 31124 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31124 1 'peak picking' . 31124 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31124 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31124 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31124 2 'structure calculation' . 31124 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31124 _Software.ID 3 _Software.Type . _Software.Name MolProbity _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Richardson . . 31124 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31124 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 31124 _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 900 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 31124 _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 . 900 . . . 31124 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 31124 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31124 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 31124 _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 water protons . . . . ppm 4.765 internal indirect 0.251449530 . . . . . 31124 1 H 1 water protons . . . . ppm 4.765 internal direct 1.0 . . . . . 31124 1 N 15 water protons . . . . ppm 4.765 internal indirect 0.101329118 . . . . . 31124 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 31124 _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' . . . 31124 1 2 '2D 1H-1H NOESY' . . . 31124 1 3 '2D 1H-13C HSQC' . . . 31124 1 4 '2D 1H-15N HSQC' . . . 31124 1 5 '2D 1H-1H TOCSY' . . . 31124 1 6 '2D 1H-1H TOCSY' . . . 31124 1 7 '2D 1H-1H TOCSY' . . . 31124 1 8 '2D 1H-1H TOCSY' . . . 31124 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 GLY HA2 H 1 3.849 0.004 . . . . . . A 1 GLY HA2 . 31124 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.849 0.004 . . . . . . A 1 GLY HA3 . 31124 1 3 . 1 . 1 1 1 GLY CA C 13 43.050 0.000 . . . . . . A 1 GLY CA . 31124 1 4 . 1 . 1 2 2 ASN H H 1 8.723 0.000 . . . . . . A 2 ASN H . 31124 1 5 . 1 . 1 2 2 ASN HA H 1 4.739 0.003 . . . . . . A 2 ASN HA . 31124 1 6 . 1 . 1 2 2 ASN HB2 H 1 2.806 0.006 . . . . . . A 2 ASN HB2 . 31124 1 7 . 1 . 1 2 2 ASN HB3 H 1 2.701 0.000 . . . . . . A 2 ASN HB3 . 31124 1 8 . 1 . 1 2 2 ASN CA C 13 58.312 0.000 . . . . . . A 2 ASN CA . 31124 1 9 . 1 . 1 2 2 ASN CB C 13 38.880 0.023 . . . . . . A 2 ASN CB . 31124 1 10 . 1 . 1 2 2 ASN N N 15 118.783 0.000 . . . . . . A 2 ASN N . 31124 1 11 . 1 . 1 3 3 GLU H H 1 8.559 0.000 . . . . . . A 3 GLU H . 31124 1 12 . 1 . 1 3 3 GLU HA H 1 4.442 0.003 . . . . . . A 3 GLU HA . 31124 1 13 . 1 . 1 3 3 GLU HB2 H 1 2.130 0.000 . . . . . . A 3 GLU HB2 . 31124 1 14 . 1 . 1 3 3 GLU HB3 H 1 1.955 0.000 . . . . . . A 3 GLU HB3 . 31124 1 15 . 1 . 1 3 3 GLU HG2 H 1 2.442 0.000 . . . . . . A 3 GLU HG2 . 31124 1 16 . 1 . 1 3 3 GLU HG3 H 1 2.442 0.000 . . . . . . A 3 GLU HG3 . 31124 1 17 . 1 . 1 3 3 GLU CA C 13 55.308 0.000 . . . . . . A 3 GLU CA . 31124 1 18 . 1 . 1 3 3 GLU CB C 13 28.720 0.000 . . . . . . A 3 GLU CB . 31124 1 19 . 1 . 1 3 3 GLU CG C 13 33.083 0.000 . . . . . . A 3 GLU CG . 31124 1 20 . 1 . 1 3 3 GLU N N 15 121.681 0.000 . . . . . . A 3 GLU N . 31124 1 21 . 1 . 1 4 4 CYS H H 1 8.234 0.000 . . . . . . A 4 CYS H . 31124 1 22 . 1 . 1 4 4 CYS HA H 1 4.774 0.000 . . . . . . A 4 CYS HA . 31124 1 23 . 1 . 1 4 4 CYS HB2 H 1 2.967 0.000 . . . . . . A 4 CYS HB2 . 31124 1 24 . 1 . 1 4 4 CYS HB3 H 1 3.162 0.004 . . . . . . A 4 CYS HB3 . 31124 1 25 . 1 . 1 4 4 CYS CA C 13 54.668 0.000 . . . . . . A 4 CYS CA . 31124 1 26 . 1 . 1 4 4 CYS CB C 13 42.340 0.000 . . . . . . A 4 CYS CB . 31124 1 27 . 1 . 1 4 4 CYS N N 15 119.437 0.000 . . . . . . A 4 CYS N . 31124 1 28 . 1 . 1 5 5 ILE H H 1 8.930 0.000 . . . . . . A 5 ILE H . 31124 1 29 . 1 . 1 5 5 ILE HA H 1 3.941 0.001 . . . . . . A 5 ILE HA . 31124 1 30 . 1 . 1 5 5 ILE HB H 1 1.717 0.001 . . . . . . A 5 ILE HB . 31124 1 31 . 1 . 1 5 5 ILE HG12 H 1 0.960 0.003 . . . . . . A 5 ILE HG12 . 31124 1 32 . 1 . 1 5 5 ILE HG13 H 1 1.514 0.003 . . . . . . A 5 ILE HG13 . 31124 1 33 . 1 . 1 5 5 ILE HG21 H 1 0.984 0.000 . . . . . . A 5 ILE HG21 . 31124 1 34 . 1 . 1 5 5 ILE HG22 H 1 0.984 0.000 . . . . . . A 5 ILE HG22 . 31124 1 35 . 1 . 1 5 5 ILE HG23 H 1 0.984 0.000 . . . . . . A 5 ILE HG23 . 31124 1 36 . 1 . 1 5 5 ILE HD11 H 1 0.879 0.000 . . . . . . A 5 ILE HD11 . 31124 1 37 . 1 . 1 5 5 ILE HD12 H 1 0.879 0.000 . . . . . . A 5 ILE HD12 . 31124 1 38 . 1 . 1 5 5 ILE HD13 H 1 0.879 0.000 . . . . . . A 5 ILE HD13 . 31124 1 39 . 1 . 1 5 5 ILE CA C 13 62.033 0.000 . . . . . . A 5 ILE CA . 31124 1 40 . 1 . 1 5 5 ILE CB C 13 38.748 0.000 . . . . . . A 5 ILE CB . 31124 1 41 . 1 . 1 5 5 ILE CG1 C 13 27.097 0.003 . . . . . . A 5 ILE CG1 . 31124 1 42 . 1 . 1 5 5 ILE CG2 C 13 20.408 0.000 . . . . . . A 5 ILE CG2 . 31124 1 43 . 1 . 1 5 5 ILE CD1 C 13 13.885 0.000 . . . . . . A 5 ILE CD1 . 31124 1 44 . 1 . 1 5 5 ILE N N 15 122.727 0.000 . . . . . . A 5 ILE N . 31124 1 45 . 1 . 1 6 6 ARG H H 1 7.553 0.006 . . . . . . A 6 ARG H . 31124 1 46 . 1 . 1 6 6 ARG HA H 1 3.876 0.002 . . . . . . A 6 ARG HA . 31124 1 47 . 1 . 1 6 6 ARG HB2 H 1 1.683 0.004 . . . . . . A 6 ARG HB2 . 31124 1 48 . 1 . 1 6 6 ARG HB3 H 1 1.957 0.004 . . . . . . A 6 ARG HB3 . 31124 1 49 . 1 . 1 6 6 ARG HG2 H 1 1.793 0.000 . . . . . . A 6 ARG HG2 . 31124 1 50 . 1 . 1 6 6 ARG HG3 H 1 1.793 0.000 . . . . . . A 6 ARG HG3 . 31124 1 51 . 1 . 1 6 6 ARG HD2 H 1 3.200 0.000 . . . . . . A 6 ARG HD2 . 31124 1 52 . 1 . 1 6 6 ARG HD3 H 1 3.200 0.000 . . . . . . A 6 ARG HD3 . 31124 1 53 . 1 . 1 6 6 ARG HE H 1 7.206 0.000 . . . . . . A 6 ARG HE . 31124 1 54 . 1 . 1 6 6 ARG CA C 13 55.958 0.000 . . . . . . A 6 ARG CA . 31124 1 55 . 1 . 1 6 6 ARG CB C 13 31.704 0.000 . . . . . . A 6 ARG CB . 31124 1 56 . 1 . 1 6 6 ARG CG C 13 29.924 0.000 . . . . . . A 6 ARG CG . 31124 1 57 . 1 . 1 6 6 ARG CD C 13 43.487 0.000 . . . . . . A 6 ARG CD . 31124 1 58 . 1 . 1 6 6 ARG N N 15 125.909 0.000 . . . . . . A 6 ARG N . 31124 1 59 . 1 . 1 6 6 ARG NE N 15 117.340 0.000 . . . . . . A 6 ARG NE . 31124 1 60 . 1 . 1 7 7 LYS H H 1 7.546 0.002 . . . . . . A 7 LYS H . 31124 1 61 . 1 . 1 7 7 LYS HA H 1 3.292 0.000 . . . . . . A 7 LYS HA . 31124 1 62 . 1 . 1 7 7 LYS HB2 H 1 1.250 0.000 . . . . . . A 7 LYS HB2 . 31124 1 63 . 1 . 1 7 7 LYS HB3 H 1 1.142 0.000 . . . . . . A 7 LYS HB3 . 31124 1 64 . 1 . 1 7 7 LYS HG2 H 1 0.173 0.000 . . . . . . A 7 LYS HG2 . 31124 1 65 . 1 . 1 7 7 LYS HG3 H 1 0.598 0.001 . . . . . . A 7 LYS HG3 . 31124 1 66 . 1 . 1 7 7 LYS HD2 H 1 1.191 0.000 . . . . . . A 7 LYS HD2 . 31124 1 67 . 1 . 1 7 7 LYS HD3 H 1 1.259 0.000 . . . . . . A 7 LYS HD3 . 31124 1 68 . 1 . 1 7 7 LYS HE2 H 1 2.573 0.000 . . . . . . A 7 LYS HE2 . 31124 1 69 . 1 . 1 7 7 LYS HE3 H 1 2.510 0.000 . . . . . . A 7 LYS HE3 . 31124 1 70 . 1 . 1 7 7 LYS CA C 13 58.493 0.000 . . . . . . A 7 LYS CA . 31124 1 71 . 1 . 1 7 7 LYS CB C 13 32.467 0.010 . . . . . . A 7 LYS CB . 31124 1 72 . 1 . 1 7 7 LYS CG C 13 23.044 0.000 . . . . . . A 7 LYS CG . 31124 1 73 . 1 . 1 7 7 LYS CD C 13 29.381 0.000 . . . . . . A 7 LYS CD . 31124 1 74 . 1 . 1 7 7 LYS CE C 13 40.902 0.000 . . . . . . A 7 LYS CE . 31124 1 75 . 1 . 1 7 7 LYS N N 15 116.425 0.000 . . . . . . A 7 LYS N . 31124 1 76 . 1 . 1 8 8 TRP H H 1 9.337 0.000 . . . . . . A 8 TRP H . 31124 1 77 . 1 . 1 8 8 TRP HA H 1 4.329 0.000 . . . . . . A 8 TRP HA . 31124 1 78 . 1 . 1 8 8 TRP HB2 H 1 3.745 0.002 . . . . . . A 8 TRP HB2 . 31124 1 79 . 1 . 1 8 8 TRP HB3 H 1 3.501 0.008 . . . . . . A 8 TRP HB3 . 31124 1 80 . 1 . 1 8 8 TRP HD1 H 1 7.112 0.004 . . . . . . A 8 TRP HD1 . 31124 1 81 . 1 . 1 8 8 TRP HE1 H 1 10.264 0.000 . . . . . . A 8 TRP HE1 . 31124 1 82 . 1 . 1 8 8 TRP HE3 H 1 7.547 0.002 . . . . . . A 8 TRP HE3 . 31124 1 83 . 1 . 1 8 8 TRP HZ2 H 1 7.512 0.002 . . . . . . A 8 TRP HZ2 . 31124 1 84 . 1 . 1 8 8 TRP HZ3 H 1 7.121 0.007 . . . . . . A 8 TRP HZ3 . 31124 1 85 . 1 . 1 8 8 TRP HH2 H 1 7.251 0.003 . . . . . . A 8 TRP HH2 . 31124 1 86 . 1 . 1 8 8 TRP CA C 13 57.809 0.000 . . . . . . A 8 TRP CA . 31124 1 87 . 1 . 1 8 8 TRP CB C 13 27.555 0.000 . . . . . . A 8 TRP CB . 31124 1 88 . 1 . 1 8 8 TRP N N 15 115.179 0.000 . . . . . . A 8 TRP N . 31124 1 89 . 1 . 1 8 8 TRP NE1 N 15 127.647 0.000 . . . . . . A 8 TRP NE1 . 31124 1 90 . 1 . 1 9 9 LEU H H 1 7.739 0.002 . . . . . . A 9 LEU H . 31124 1 91 . 1 . 1 9 9 LEU HA H 1 4.677 0.000 . . . . . . A 9 LEU HA . 31124 1 92 . 1 . 1 9 9 LEU HB2 H 1 1.991 0.000 . . . . . . A 9 LEU HB2 . 31124 1 93 . 1 . 1 9 9 LEU HB3 H 1 1.475 0.000 . . . . . . A 9 LEU HB3 . 31124 1 94 . 1 . 1 9 9 LEU HG H 1 1.554 0.000 . . . . . . A 9 LEU HG . 31124 1 95 . 1 . 1 9 9 LEU HD11 H 1 0.920 0.001 . . . . . . A 9 LEU HD11 . 31124 1 96 . 1 . 1 9 9 LEU HD12 H 1 0.920 0.001 . . . . . . A 9 LEU HD12 . 31124 1 97 . 1 . 1 9 9 LEU HD13 H 1 0.920 0.001 . . . . . . A 9 LEU HD13 . 31124 1 98 . 1 . 1 9 9 LEU HD21 H 1 0.888 0.005 . . . . . . A 9 LEU HD21 . 31124 1 99 . 1 . 1 9 9 LEU HD22 H 1 0.888 0.005 . . . . . . A 9 LEU HD22 . 31124 1 100 . 1 . 1 9 9 LEU HD23 H 1 0.888 0.005 . . . . . . A 9 LEU HD23 . 31124 1 101 . 1 . 1 9 9 LEU CA C 13 53.972 0.000 . . . . . . A 9 LEU CA . 31124 1 102 . 1 . 1 9 9 LEU CB C 13 42.017 0.000 . . . . . . A 9 LEU CB . 31124 1 103 . 1 . 1 9 9 LEU CG C 13 27.185 0.000 . . . . . . A 9 LEU CG . 31124 1 104 . 1 . 1 9 9 LEU CD1 C 13 22.408 0.000 . . . . . . A 9 LEU CD1 . 31124 1 105 . 1 . 1 9 9 LEU N N 15 120.679 0.000 . . . . . . A 9 LEU N . 31124 1 106 . 1 . 1 10 10 SER H H 1 8.081 0.006 . . . . . . A 10 SER H . 31124 1 107 . 1 . 1 10 10 SER HA H 1 4.733 0.004 . . . . . . A 10 SER HA . 31124 1 108 . 1 . 1 10 10 SER HB2 H 1 4.004 0.000 . . . . . . A 10 SER HB2 . 31124 1 109 . 1 . 1 10 10 SER HB3 H 1 3.814 0.005 . . . . . . A 10 SER HB3 . 31124 1 110 . 1 . 1 10 10 SER CA C 13 58.314 0.000 . . . . . . A 10 SER CA . 31124 1 111 . 1 . 1 10 10 SER CB C 13 63.763 0.000 . . . . . . A 10 SER CB . 31124 1 112 . 1 . 1 10 10 SER N N 15 110.764 0.000 . . . . . . A 10 SER N . 31124 1 113 . 1 . 1 11 11 CYS H H 1 8.258 0.000 . . . . . . A 11 CYS H . 31124 1 114 . 1 . 1 11 11 CYS HA H 1 4.921 0.003 . . . . . . A 11 CYS HA . 31124 1 115 . 1 . 1 11 11 CYS HB2 H 1 3.421 0.000 . . . . . . A 11 CYS HB2 . 31124 1 116 . 1 . 1 11 11 CYS HB3 H 1 3.218 0.002 . . . . . . A 11 CYS HB3 . 31124 1 117 . 1 . 1 11 11 CYS CA C 13 54.910 0.000 . . . . . . A 11 CYS CA . 31124 1 118 . 1 . 1 11 11 CYS CB C 13 44.935 0.040 . . . . . . A 11 CYS CB . 31124 1 119 . 1 . 1 11 11 CYS N N 15 120.129 0.000 . . . . . . A 11 CYS N . 31124 1 120 . 1 . 1 12 12 VAL H H 1 7.808 0.008 . . . . . . A 12 VAL H . 31124 1 121 . 1 . 1 12 12 VAL HA H 1 3.738 0.003 . . . . . . A 12 VAL HA . 31124 1 122 . 1 . 1 12 12 VAL HB H 1 1.889 0.000 . . . . . . A 12 VAL HB . 31124 1 123 . 1 . 1 12 12 VAL HG11 H 1 1.131 0.000 . . . . . . A 12 VAL HG11 . 31124 1 124 . 1 . 1 12 12 VAL HG12 H 1 1.131 0.000 . . . . . . A 12 VAL HG12 . 31124 1 125 . 1 . 1 12 12 VAL HG13 H 1 1.131 0.000 . . . . . . A 12 VAL HG13 . 31124 1 126 . 1 . 1 12 12 VAL HG21 H 1 0.935 0.006 . . . . . . A 12 VAL HG21 . 31124 1 127 . 1 . 1 12 12 VAL HG22 H 1 0.935 0.006 . . . . . . A 12 VAL HG22 . 31124 1 128 . 1 . 1 12 12 VAL HG23 H 1 0.935 0.006 . . . . . . A 12 VAL HG23 . 31124 1 129 . 1 . 1 12 12 VAL CA C 13 64.608 0.000 . . . . . . A 12 VAL CA . 31124 1 130 . 1 . 1 12 12 VAL CB C 13 32.248 0.000 . . . . . . A 12 VAL CB . 31124 1 131 . 1 . 1 12 12 VAL CG1 C 13 22.135 0.000 . . . . . . A 12 VAL CG1 . 31124 1 132 . 1 . 1 12 12 VAL CG2 C 13 20.499 0.000 . . . . . . A 12 VAL CG2 . 31124 1 133 . 1 . 1 13 13 ASP H H 1 8.771 0.000 . . . . . . A 13 ASP H . 31124 1 134 . 1 . 1 13 13 ASP HA H 1 4.462 0.009 . . . . . . A 13 ASP HA . 31124 1 135 . 1 . 1 13 13 ASP HB2 H 1 2.964 0.004 . . . . . . A 13 ASP HB2 . 31124 1 136 . 1 . 1 13 13 ASP HB3 H 1 2.880 0.000 . . . . . . A 13 ASP HB3 . 31124 1 137 . 1 . 1 13 13 ASP CA C 13 55.364 0.000 . . . . . . A 13 ASP CA . 31124 1 138 . 1 . 1 13 13 ASP CB C 13 39.354 0.000 . . . . . . A 13 ASP CB . 31124 1 139 . 1 . 1 14 14 ARG H H 1 7.936 0.000 . . . . . . A 14 ARG H . 31124 1 140 . 1 . 1 14 14 ARG HA H 1 4.474 0.000 . . . . . . A 14 ARG HA . 31124 1 141 . 1 . 1 14 14 ARG HB2 H 1 1.594 0.003 . . . . . . A 14 ARG HB2 . 31124 1 142 . 1 . 1 14 14 ARG HB3 H 1 1.521 0.005 . . . . . . A 14 ARG HB3 . 31124 1 143 . 1 . 1 14 14 ARG HG2 H 1 2.068 0.000 . . . . . . A 14 ARG HG2 . 31124 1 144 . 1 . 1 14 14 ARG HG3 H 1 2.068 0.000 . . . . . . A 14 ARG HG3 . 31124 1 145 . 1 . 1 14 14 ARG HD2 H 1 3.209 0.004 . . . . . . A 14 ARG HD2 . 31124 1 146 . 1 . 1 14 14 ARG HD3 H 1 3.134 0.003 . . . . . . A 14 ARG HD3 . 31124 1 147 . 1 . 1 14 14 ARG HE H 1 7.353 0.000 . . . . . . A 14 ARG HE . 31124 1 148 . 1 . 1 14 14 ARG CA C 13 55.308 0.000 . . . . . . A 14 ARG CA . 31124 1 149 . 1 . 1 14 14 ARG CB C 13 31.811 0.000 . . . . . . A 14 ARG CB . 31124 1 150 . 1 . 1 14 14 ARG CG C 13 31.645 0.000 . . . . . . A 14 ARG CG . 31124 1 151 . 1 . 1 14 14 ARG CD C 13 43.553 0.000 . . . . . . A 14 ARG CD . 31124 1 152 . 1 . 1 14 14 ARG NE N 15 117.253 0.000 . . . . . . A 14 ARG NE . 31124 1 153 . 1 . 1 15 15 LYS H H 1 7.971 0.000 . . . . . . A 15 LYS H . 31124 1 154 . 1 . 1 15 15 LYS HA H 1 4.354 0.000 . . . . . . A 15 LYS HA . 31124 1 155 . 1 . 1 15 15 LYS HB2 H 1 1.826 0.008 . . . . . . A 15 LYS HB2 . 31124 1 156 . 1 . 1 15 15 LYS HB3 H 1 1.764 0.002 . . . . . . A 15 LYS HB3 . 31124 1 157 . 1 . 1 15 15 LYS HG2 H 1 1.444 0.003 . . . . . . A 15 LYS HG2 . 31124 1 158 . 1 . 1 15 15 LYS HG3 H 1 1.356 0.000 . . . . . . A 15 LYS HG3 . 31124 1 159 . 1 . 1 15 15 LYS HD2 H 1 1.650 0.002 . . . . . . A 15 LYS HD2 . 31124 1 160 . 1 . 1 15 15 LYS HD3 H 1 1.650 0.002 . . . . . . A 15 LYS HD3 . 31124 1 161 . 1 . 1 15 15 LYS HE2 H 1 2.988 0.007 . . . . . . A 15 LYS HE2 . 31124 1 162 . 1 . 1 15 15 LYS HE3 H 1 2.988 0.007 . . . . . . A 15 LYS HE3 . 31124 1 163 . 1 . 1 15 15 LYS CA C 13 58.657 0.000 . . . . . . A 15 LYS CA . 31124 1 164 . 1 . 1 15 15 LYS CB C 13 32.577 0.000 . . . . . . A 15 LYS CB . 31124 1 165 . 1 . 1 15 15 LYS CG C 13 24.372 0.000 . . . . . . A 15 LYS CG . 31124 1 166 . 1 . 1 15 15 LYS CD C 13 29.169 0.000 . . . . . . A 15 LYS CD . 31124 1 167 . 1 . 1 15 15 LYS CE C 13 41.720 0.000 . . . . . . A 15 LYS CE . 31124 1 168 . 1 . 1 15 15 LYS N N 15 118.342 0.000 . . . . . . A 15 LYS N . 31124 1 169 . 1 . 1 16 16 ASN H H 1 8.495 0.000 . . . . . . A 16 ASN H . 31124 1 170 . 1 . 1 16 16 ASN HA H 1 4.976 0.010 . . . . . . A 16 ASN HA . 31124 1 171 . 1 . 1 16 16 ASN HB2 H 1 3.000 0.000 . . . . . . A 16 ASN HB2 . 31124 1 172 . 1 . 1 16 16 ASN HB3 H 1 2.684 0.000 . . . . . . A 16 ASN HB3 . 31124 1 173 . 1 . 1 16 16 ASN HD21 H 1 7.578 0.002 . . . . . . A 16 ASN HD21 . 31124 1 174 . 1 . 1 16 16 ASN HD22 H 1 6.901 0.000 . . . . . . A 16 ASN HD22 . 31124 1 175 . 1 . 1 16 16 ASN CA C 13 52.797 0.000 . . . . . . A 16 ASN CA . 31124 1 176 . 1 . 1 16 16 ASN CB C 13 38.561 0.000 . . . . . . A 16 ASN CB . 31124 1 177 . 1 . 1 16 16 ASN N N 15 115.945 0.000 . . . . . . A 16 ASN N . 31124 1 178 . 1 . 1 16 16 ASN ND2 N 15 112.775 0.033 . . . . . . A 16 ASN ND2 . 31124 1 179 . 1 . 1 17 17 ASP H H 1 7.852 0.000 . . . . . . A 17 ASP H . 31124 1 180 . 1 . 1 17 17 ASP HA H 1 4.950 0.009 . . . . . . A 17 ASP HA . 31124 1 181 . 1 . 1 17 17 ASP HB2 H 1 3.133 0.004 . . . . . . A 17 ASP HB2 . 31124 1 182 . 1 . 1 17 17 ASP HB3 H 1 2.732 0.004 . . . . . . A 17 ASP HB3 . 31124 1 183 . 1 . 1 17 17 ASP CA C 13 53.161 0.000 . . . . . . A 17 ASP CA . 31124 1 184 . 1 . 1 17 17 ASP CB C 13 39.662 0.000 . . . . . . A 17 ASP CB . 31124 1 185 . 1 . 1 18 18 CYS H H 1 8.823 0.000 . . . . . . A 18 CYS H . 31124 1 186 . 1 . 1 18 18 CYS HA H 1 4.988 0.005 . . . . . . A 18 CYS HA . 31124 1 187 . 1 . 1 18 18 CYS HB2 H 1 2.738 0.007 . . . . . . A 18 CYS HB2 . 31124 1 188 . 1 . 1 18 18 CYS HB3 H 1 2.960 0.005 . . . . . . A 18 CYS HB3 . 31124 1 189 . 1 . 1 18 18 CYS CA C 13 56.060 0.000 . . . . . . A 18 CYS CA . 31124 1 190 . 1 . 1 18 18 CYS CB C 13 41.728 0.014 . . . . . . A 18 CYS CB . 31124 1 191 . 1 . 1 18 18 CYS N N 15 119.240 0.000 . . . . . . A 18 CYS N . 31124 1 192 . 1 . 1 19 19 CYS H H 1 9.098 0.002 . . . . . . A 19 CYS H . 31124 1 193 . 1 . 1 19 19 CYS HA H 1 4.446 0.004 . . . . . . A 19 CYS HA . 31124 1 194 . 1 . 1 19 19 CYS HB2 H 1 2.487 0.001 . . . . . . A 19 CYS HB2 . 31124 1 195 . 1 . 1 19 19 CYS HB3 H 1 3.390 0.002 . . . . . . A 19 CYS HB3 . 31124 1 196 . 1 . 1 19 19 CYS CA C 13 54.529 0.000 . . . . . . A 19 CYS CA . 31124 1 197 . 1 . 1 19 19 CYS CB C 13 40.775 0.000 . . . . . . A 19 CYS CB . 31124 1 198 . 1 . 1 19 19 CYS N N 15 120.817 0.000 . . . . . . A 19 CYS N . 31124 1 199 . 1 . 1 20 20 GLU H H 1 8.208 0.000 . . . . . . A 20 GLU H . 31124 1 200 . 1 . 1 20 20 GLU HA H 1 4.091 0.000 . . . . . . A 20 GLU HA . 31124 1 201 . 1 . 1 20 20 GLU HB2 H 1 2.073 0.000 . . . . . . A 20 GLU HB2 . 31124 1 202 . 1 . 1 20 20 GLU HB3 H 1 1.967 0.000 . . . . . . A 20 GLU HB3 . 31124 1 203 . 1 . 1 20 20 GLU HG2 H 1 2.488 0.000 . . . . . . A 20 GLU HG2 . 31124 1 204 . 1 . 1 20 20 GLU HG3 H 1 2.488 0.000 . . . . . . A 20 GLU HG3 . 31124 1 205 . 1 . 1 20 20 GLU CA C 13 57.495 0.000 . . . . . . A 20 GLU CA . 31124 1 206 . 1 . 1 20 20 GLU CB C 13 27.811 0.000 . . . . . . A 20 GLU CB . 31124 1 207 . 1 . 1 20 20 GLU CG C 13 32.488 0.000 . . . . . . A 20 GLU CG . 31124 1 208 . 1 . 1 20 20 GLU N N 15 118.216 0.000 . . . . . . A 20 GLU N . 31124 1 209 . 1 . 1 21 21 GLY H H 1 8.949 0.005 . . . . . . A 21 GLY H . 31124 1 210 . 1 . 1 21 21 GLY HA2 H 1 3.621 0.000 . . . . . . A 21 GLY HA2 . 31124 1 211 . 1 . 1 21 21 GLY HA3 H 1 4.204 0.000 . . . . . . A 21 GLY HA3 . 31124 1 212 . 1 . 1 21 21 GLY CA C 13 44.533 0.000 . . . . . . A 21 GLY CA . 31124 1 213 . 1 . 1 21 21 GLY N N 15 112.638 0.000 . . . . . . A 21 GLY N . 31124 1 214 . 1 . 1 22 22 LEU H H 1 7.818 0.003 . . . . . . A 22 LEU H . 31124 1 215 . 1 . 1 22 22 LEU HA H 1 5.168 0.006 . . . . . . A 22 LEU HA . 31124 1 216 . 1 . 1 22 22 LEU HB2 H 1 2.089 0.000 . . . . . . A 22 LEU HB2 . 31124 1 217 . 1 . 1 22 22 LEU HB3 H 1 0.928 0.006 . . . . . . A 22 LEU HB3 . 31124 1 218 . 1 . 1 22 22 LEU HG H 1 1.238 0.005 . . . . . . A 22 LEU HG . 31124 1 219 . 1 . 1 22 22 LEU HD11 H 1 0.659 0.000 . . . . . . A 22 LEU HD11 . 31124 1 220 . 1 . 1 22 22 LEU HD12 H 1 0.659 0.000 . . . . . . A 22 LEU HD12 . 31124 1 221 . 1 . 1 22 22 LEU HD13 H 1 0.659 0.000 . . . . . . A 22 LEU HD13 . 31124 1 222 . 1 . 1 22 22 LEU HD21 H 1 0.392 0.000 . . . . . . A 22 LEU HD21 . 31124 1 223 . 1 . 1 22 22 LEU HD22 H 1 0.392 0.000 . . . . . . A 22 LEU HD22 . 31124 1 224 . 1 . 1 22 22 LEU HD23 H 1 0.392 0.000 . . . . . . A 22 LEU HD23 . 31124 1 225 . 1 . 1 22 22 LEU CA C 13 52.451 0.000 . . . . . . A 22 LEU CA . 31124 1 226 . 1 . 1 22 22 LEU CB C 13 44.607 0.000 . . . . . . A 22 LEU CB . 31124 1 227 . 1 . 1 22 22 LEU CG C 13 26.291 0.000 . . . . . . A 22 LEU CG . 31124 1 228 . 1 . 1 22 22 LEU CD1 C 13 26.363 0.000 . . . . . . A 22 LEU CD1 . 31124 1 229 . 1 . 1 22 22 LEU CD2 C 13 22.476 0.000 . . . . . . A 22 LEU CD2 . 31124 1 230 . 1 . 1 22 22 LEU N N 15 120.025 0.000 . . . . . . A 22 LEU N . 31124 1 231 . 1 . 1 23 23 GLU H H 1 9.312 0.000 . . . . . . A 23 GLU H . 31124 1 232 . 1 . 1 23 23 GLU HA H 1 4.733 0.000 . . . . . . A 23 GLU HA . 31124 1 233 . 1 . 1 23 23 GLU HB2 H 1 1.914 0.000 . . . . . . A 23 GLU HB2 . 31124 1 234 . 1 . 1 23 23 GLU HB3 H 1 1.838 0.007 . . . . . . A 23 GLU HB3 . 31124 1 235 . 1 . 1 23 23 GLU HG2 H 1 2.241 0.001 . . . . . . A 23 GLU HG2 . 31124 1 236 . 1 . 1 23 23 GLU HG3 H 1 2.172 0.000 . . . . . . A 23 GLU HG3 . 31124 1 237 . 1 . 1 23 23 GLU CA C 13 52.950 0.000 . . . . . . A 23 GLU CA . 31124 1 238 . 1 . 1 23 23 GLU CB C 13 31.402 0.000 . . . . . . A 23 GLU CB . 31124 1 239 . 1 . 1 23 23 GLU CG C 13 31.652 0.000 . . . . . . A 23 GLU CG . 31124 1 240 . 1 . 1 23 23 GLU N N 15 116.804 0.000 . . . . . . A 23 GLU N . 31124 1 241 . 1 . 1 24 24 CYS H H 1 9.026 0.000 . . . . . . A 24 CYS H . 31124 1 242 . 1 . 1 24 24 CYS HA H 1 4.829 0.003 . . . . . . A 24 CYS HA . 31124 1 243 . 1 . 1 24 24 CYS HB2 H 1 3.081 0.002 . . . . . . A 24 CYS HB2 . 31124 1 244 . 1 . 1 24 24 CYS HB3 H 1 3.246 0.000 . . . . . . A 24 CYS HB3 . 31124 1 245 . 1 . 1 24 24 CYS CA C 13 55.503 0.000 . . . . . . A 24 CYS CA . 31124 1 246 . 1 . 1 24 24 CYS CB C 13 39.846 0.020 . . . . . . A 24 CYS CB . 31124 1 247 . 1 . 1 24 24 CYS N N 15 123.207 0.000 . . . . . . A 24 CYS N . 31124 1 248 . 1 . 1 25 25 TRP H H 1 9.392 0.002 . . . . . . A 25 TRP H . 31124 1 249 . 1 . 1 25 25 TRP HA H 1 4.962 0.000 . . . . . . A 25 TRP HA . 31124 1 250 . 1 . 1 25 25 TRP HB2 H 1 3.088 0.006 . . . . . . A 25 TRP HB2 . 31124 1 251 . 1 . 1 25 25 TRP HB3 H 1 3.375 0.000 . . . . . . A 25 TRP HB3 . 31124 1 252 . 1 . 1 25 25 TRP HD1 H 1 7.171 0.009 . . . . . . A 25 TRP HD1 . 31124 1 253 . 1 . 1 25 25 TRP HE1 H 1 10.106 0.000 . . . . . . A 25 TRP HE1 . 31124 1 254 . 1 . 1 25 25 TRP HE3 H 1 7.573 0.006 . . . . . . A 25 TRP HE3 . 31124 1 255 . 1 . 1 25 25 TRP HZ2 H 1 7.507 0.001 . . . . . . A 25 TRP HZ2 . 31124 1 256 . 1 . 1 25 25 TRP HZ3 H 1 7.253 0.002 . . . . . . A 25 TRP HZ3 . 31124 1 257 . 1 . 1 25 25 TRP HH2 H 1 7.161 0.010 . . . . . . A 25 TRP HH2 . 31124 1 258 . 1 . 1 25 25 TRP CA C 13 56.453 0.000 . . . . . . A 25 TRP CA . 31124 1 259 . 1 . 1 25 25 TRP CB C 13 33.308 0.000 . . . . . . A 25 TRP CB . 31124 1 260 . 1 . 1 25 25 TRP N N 15 103.088 0.000 . . . . . . A 25 TRP N . 31124 1 261 . 1 . 1 25 25 TRP NE1 N 15 129.260 0.000 . . . . . . A 25 TRP NE1 . 31124 1 262 . 1 . 1 26 26 LYS H H 1 7.759 0.008 . . . . . . A 26 LYS H . 31124 1 263 . 1 . 1 26 26 LYS HA H 1 4.447 0.004 . . . . . . A 26 LYS HA . 31124 1 264 . 1 . 1 26 26 LYS HB2 H 1 1.435 0.001 . . . . . . A 26 LYS HB2 . 31124 1 265 . 1 . 1 26 26 LYS HB3 H 1 1.595 0.005 . . . . . . A 26 LYS HB3 . 31124 1 266 . 1 . 1 26 26 LYS HG2 H 1 1.084 0.000 . . . . . . A 26 LYS HG2 . 31124 1 267 . 1 . 1 26 26 LYS HG3 H 1 1.084 0.000 . . . . . . A 26 LYS HG3 . 31124 1 268 . 1 . 1 26 26 LYS HD2 H 1 1.476 0.005 . . . . . . A 26 LYS HD2 . 31124 1 269 . 1 . 1 26 26 LYS HD3 H 1 1.476 0.005 . . . . . . A 26 LYS HD3 . 31124 1 270 . 1 . 1 26 26 LYS HE2 H 1 2.817 0.000 . . . . . . A 26 LYS HE2 . 31124 1 271 . 1 . 1 26 26 LYS HE3 H 1 2.817 0.000 . . . . . . A 26 LYS HE3 . 31124 1 272 . 1 . 1 26 26 LYS HZ1 H 1 7.364 0.008 . . . . . . A 26 LYS HZ1 . 31124 1 273 . 1 . 1 26 26 LYS HZ2 H 1 7.364 0.008 . . . . . . A 26 LYS HZ2 . 31124 1 274 . 1 . 1 26 26 LYS HZ3 H 1 7.364 0.008 . . . . . . A 26 LYS HZ3 . 31124 1 275 . 1 . 1 26 26 LYS CB C 13 33.049 0.008 . . . . . . A 26 LYS CB . 31124 1 276 . 1 . 1 26 26 LYS CG C 13 24.067 0.000 . . . . . . A 26 LYS CG . 31124 1 277 . 1 . 1 26 26 LYS CD C 13 35.306 6.393 . . . . . . A 26 LYS CD . 31124 1 278 . 1 . 1 26 26 LYS N N 15 126.606 0.000 . . . . . . A 26 LYS N . 31124 1 279 . 1 . 1 27 27 ARG H H 1 8.173 0.002 . . . . . . A 27 ARG H . 31124 1 280 . 1 . 1 27 27 ARG HA H 1 4.086 0.000 . . . . . . A 27 ARG HA . 31124 1 281 . 1 . 1 27 27 ARG HB2 H 1 1.603 0.000 . . . . . . A 27 ARG HB2 . 31124 1 282 . 1 . 1 27 27 ARG HB3 H 1 1.708 0.000 . . . . . . A 27 ARG HB3 . 31124 1 283 . 1 . 1 27 27 ARG HG2 H 1 1.537 0.000 . . . . . . A 27 ARG HG2 . 31124 1 284 . 1 . 1 27 27 ARG HG3 H 1 1.595 0.000 . . . . . . A 27 ARG HG3 . 31124 1 285 . 1 . 1 27 27 ARG HD2 H 1 3.095 0.000 . . . . . . A 27 ARG HD2 . 31124 1 286 . 1 . 1 27 27 ARG HD3 H 1 3.095 0.000 . . . . . . A 27 ARG HD3 . 31124 1 287 . 1 . 1 27 27 ARG HE H 1 7.101 0.000 . . . . . . A 27 ARG HE . 31124 1 288 . 1 . 1 27 27 ARG CA C 13 55.381 0.000 . . . . . . A 27 ARG CA . 31124 1 289 . 1 . 1 27 27 ARG CB C 13 31.818 0.020 . . . . . . A 27 ARG CB . 31124 1 290 . 1 . 1 27 27 ARG CG C 13 26.817 0.016 . . . . . . A 27 ARG CG . 31124 1 291 . 1 . 1 27 27 ARG CD C 13 43.628 0.000 . . . . . . A 27 ARG CD . 31124 1 292 . 1 . 1 27 27 ARG N N 15 125.037 0.000 . . . . . . A 27 ARG N . 31124 1 293 . 1 . 1 27 27 ARG NE N 15 116.229 0.000 . . . . . . A 27 ARG NE . 31124 1 294 . 1 . 1 28 28 ARG H H 1 8.388 0.004 . . . . . . A 28 ARG H . 31124 1 295 . 1 . 1 28 28 ARG HA H 1 4.087 0.000 . . . . . . A 28 ARG HA . 31124 1 296 . 1 . 1 28 28 ARG HB2 H 1 1.790 0.002 . . . . . . A 28 ARG HB2 . 31124 1 297 . 1 . 1 28 28 ARG HB3 H 1 1.681 0.001 . . . . . . A 28 ARG HB3 . 31124 1 298 . 1 . 1 28 28 ARG HG2 H 1 1.597 0.004 . . . . . . A 28 ARG HG2 . 31124 1 299 . 1 . 1 28 28 ARG HG3 H 1 1.597 0.004 . . . . . . A 28 ARG HG3 . 31124 1 300 . 1 . 1 28 28 ARG HD2 H 1 3.201 0.003 . . . . . . A 28 ARG HD2 . 31124 1 301 . 1 . 1 28 28 ARG HD3 H 1 3.201 0.003 . . . . . . A 28 ARG HD3 . 31124 1 302 . 1 . 1 28 28 ARG HE H 1 7.174 0.009 . . . . . . A 28 ARG HE . 31124 1 303 . 1 . 1 28 28 ARG CA C 13 57.464 0.000 . . . . . . A 28 ARG CA . 31124 1 304 . 1 . 1 28 28 ARG CB C 13 28.424 0.000 . . . . . . A 28 ARG CB . 31124 1 305 . 1 . 1 28 28 ARG CG C 13 27.075 0.000 . . . . . . A 28 ARG CG . 31124 1 306 . 1 . 1 28 28 ARG CD C 13 43.205 0.000 . . . . . . A 28 ARG CD . 31124 1 307 . 1 . 1 28 28 ARG N N 15 122.531 0.000 . . . . . . A 28 ARG N . 31124 1 308 . 1 . 1 28 28 ARG NE N 15 116.512 0.000 . . . . . . A 28 ARG NE . 31124 1 309 . 1 . 1 29 29 GLY H H 1 8.715 0.000 . . . . . . A 29 GLY H . 31124 1 310 . 1 . 1 29 29 GLY HA2 H 1 3.721 0.008 . . . . . . A 29 GLY HA2 . 31124 1 311 . 1 . 1 29 29 GLY HA3 H 1 4.137 0.000 . . . . . . A 29 GLY HA3 . 31124 1 312 . 1 . 1 29 29 GLY CA C 13 45.237 0.020 . . . . . . A 29 GLY CA . 31124 1 313 . 1 . 1 29 29 GLY N N 15 112.115 0.000 . . . . . . A 29 GLY N . 31124 1 314 . 1 . 1 30 30 ASN H H 1 8.137 0.000 . . . . . . A 30 ASN H . 31124 1 315 . 1 . 1 30 30 ASN HA H 1 4.743 0.003 . . . . . . A 30 ASN HA . 31124 1 316 . 1 . 1 30 30 ASN HB2 H 1 2.873 0.000 . . . . . . A 30 ASN HB2 . 31124 1 317 . 1 . 1 30 30 ASN HB3 H 1 2.797 0.003 . . . . . . A 30 ASN HB3 . 31124 1 318 . 1 . 1 30 30 ASN HD21 H 1 6.957 0.002 . . . . . . A 30 ASN HD21 . 31124 1 319 . 1 . 1 30 30 ASN HD22 H 1 7.505 0.000 . . . . . . A 30 ASN HD22 . 31124 1 320 . 1 . 1 30 30 ASN CA C 13 52.943 0.000 . . . . . . A 30 ASN CA . 31124 1 321 . 1 . 1 30 30 ASN CB C 13 39.516 0.000 . . . . . . A 30 ASN CB . 31124 1 322 . 1 . 1 30 30 ASN N N 15 118.696 0.000 . . . . . . A 30 ASN N . 31124 1 323 . 1 . 1 30 30 ASN ND2 N 15 112.284 0.022 . . . . . . A 30 ASN ND2 . 31124 1 324 . 1 . 1 31 31 LYS H H 1 8.378 0.000 . . . . . . A 31 LYS H . 31124 1 325 . 1 . 1 31 31 LYS HA H 1 4.250 0.000 . . . . . . A 31 LYS HA . 31124 1 326 . 1 . 1 31 31 LYS HB2 H 1 1.876 0.000 . . . . . . A 31 LYS HB2 . 31124 1 327 . 1 . 1 31 31 LYS HB3 H 1 1.761 0.002 . . . . . . A 31 LYS HB3 . 31124 1 328 . 1 . 1 31 31 LYS HG2 H 1 1.450 0.003 . . . . . . A 31 LYS HG2 . 31124 1 329 . 1 . 1 31 31 LYS HG3 H 1 1.385 0.000 . . . . . . A 31 LYS HG3 . 31124 1 330 . 1 . 1 31 31 LYS HD2 H 1 1.648 0.002 . . . . . . A 31 LYS HD2 . 31124 1 331 . 1 . 1 31 31 LYS HD3 H 1 1.648 0.002 . . . . . . A 31 LYS HD3 . 31124 1 332 . 1 . 1 31 31 LYS HE2 H 1 2.957 0.000 . . . . . . A 31 LYS HE2 . 31124 1 333 . 1 . 1 31 31 LYS HE3 H 1 2.957 0.000 . . . . . . A 31 LYS HE3 . 31124 1 334 . 1 . 1 31 31 LYS CA C 13 56.924 0.000 . . . . . . A 31 LYS CA . 31124 1 335 . 1 . 1 31 31 LYS CB C 13 32.748 0.000 . . . . . . A 31 LYS CB . 31124 1 336 . 1 . 1 31 31 LYS CG C 13 24.965 0.000 . . . . . . A 31 LYS CG . 31124 1 337 . 1 . 1 31 31 LYS CD C 13 28.870 0.000 . . . . . . A 31 LYS CD . 31124 1 338 . 1 . 1 31 31 LYS CE C 13 41.789 0.000 . . . . . . A 31 LYS CE . 31124 1 339 . 1 . 1 31 31 LYS N N 15 120.134 0.000 . . . . . . A 31 LYS N . 31124 1 340 . 1 . 1 32 32 SER H H 1 8.059 0.000 . . . . . . A 32 SER H . 31124 1 341 . 1 . 1 32 32 SER HA H 1 4.501 0.002 . . . . . . A 32 SER HA . 31124 1 342 . 1 . 1 32 32 SER HB2 H 1 3.833 0.002 . . . . . . A 32 SER HB2 . 31124 1 343 . 1 . 1 32 32 SER HB3 H 1 3.833 0.002 . . . . . . A 32 SER HB3 . 31124 1 344 . 1 . 1 32 32 SER CA C 13 57.730 0.000 . . . . . . A 32 SER CA . 31124 1 345 . 1 . 1 32 32 SER CB C 13 64.165 0.000 . . . . . . A 32 SER CB . 31124 1 346 . 1 . 1 32 32 SER N N 15 114.425 0.000 . . . . . . A 32 SER N . 31124 1 347 . 1 . 1 33 33 SER H H 1 7.816 0.011 . . . . . . A 33 SER H . 31124 1 348 . 1 . 1 33 33 SER HA H 1 4.925 0.005 . . . . . . A 33 SER HA . 31124 1 349 . 1 . 1 33 33 SER HB2 H 1 3.504 0.009 . . . . . . A 33 SER HB2 . 31124 1 350 . 1 . 1 33 33 SER HB3 H 1 3.504 0.009 . . . . . . A 33 SER HB3 . 31124 1 351 . 1 . 1 33 33 SER CA C 13 58.727 0.000 . . . . . . A 33 SER CA . 31124 1 352 . 1 . 1 33 33 SER CB C 13 61.964 0.000 . . . . . . A 33 SER CB . 31124 1 353 . 1 . 1 34 34 VAL H H 1 8.674 0.002 . . . . . . A 34 VAL H . 31124 1 354 . 1 . 1 34 34 VAL HA H 1 5.082 0.000 . . . . . . A 34 VAL HA . 31124 1 355 . 1 . 1 34 34 VAL HB H 1 1.830 0.008 . . . . . . A 34 VAL HB . 31124 1 356 . 1 . 1 34 34 VAL HG11 H 1 0.818 0.004 . . . . . . A 34 VAL HG11 . 31124 1 357 . 1 . 1 34 34 VAL HG12 H 1 0.818 0.004 . . . . . . A 34 VAL HG12 . 31124 1 358 . 1 . 1 34 34 VAL HG13 H 1 0.818 0.004 . . . . . . A 34 VAL HG13 . 31124 1 359 . 1 . 1 34 34 VAL HG21 H 1 0.956 0.002 . . . . . . A 34 VAL HG21 . 31124 1 360 . 1 . 1 34 34 VAL HG22 H 1 0.956 0.002 . . . . . . A 34 VAL HG22 . 31124 1 361 . 1 . 1 34 34 VAL HG23 H 1 0.956 0.002 . . . . . . A 34 VAL HG23 . 31124 1 362 . 1 . 1 34 34 VAL CA C 13 59.087 0.000 . . . . . . A 34 VAL CA . 31124 1 363 . 1 . 1 34 34 VAL CB C 13 37.219 0.000 . . . . . . A 34 VAL CB . 31124 1 364 . 1 . 1 34 34 VAL CG1 C 13 18.317 0.000 . . . . . . A 34 VAL CG1 . 31124 1 365 . 1 . 1 34 34 VAL CG2 C 13 21.703 0.000 . . . . . . A 34 VAL CG2 . 31124 1 366 . 1 . 1 34 34 VAL N N 15 118.674 0.000 . . . . . . A 34 VAL N . 31124 1 367 . 1 . 1 35 35 CYS H H 1 8.117 0.005 . . . . . . A 35 CYS H . 31124 1 368 . 1 . 1 35 35 CYS HA H 1 5.145 0.000 . . . . . . A 35 CYS HA . 31124 1 369 . 1 . 1 35 35 CYS HB2 H 1 2.906 0.004 . . . . . . A 35 CYS HB2 . 31124 1 370 . 1 . 1 35 35 CYS HB3 H 1 2.592 0.000 . . . . . . A 35 CYS HB3 . 31124 1 371 . 1 . 1 35 35 CYS CA C 13 54.646 0.000 . . . . . . A 35 CYS CA . 31124 1 372 . 1 . 1 35 35 CYS CB C 13 39.811 0.000 . . . . . . A 35 CYS CB . 31124 1 373 . 1 . 1 35 35 CYS N N 15 119.851 0.000 . . . . . . A 35 CYS N . 31124 1 374 . 1 . 1 36 36 VAL H H 1 9.568 0.000 . . . . . . A 36 VAL H . 31124 1 375 . 1 . 1 36 36 VAL HA H 1 4.565 0.003 . . . . . . A 36 VAL HA . 31124 1 376 . 1 . 1 36 36 VAL HB H 1 2.205 0.004 . . . . . . A 36 VAL HB . 31124 1 377 . 1 . 1 36 36 VAL HG11 H 1 1.063 0.001 . . . . . . A 36 VAL HG11 . 31124 1 378 . 1 . 1 36 36 VAL HG12 H 1 1.063 0.001 . . . . . . A 36 VAL HG12 . 31124 1 379 . 1 . 1 36 36 VAL HG13 H 1 1.063 0.001 . . . . . . A 36 VAL HG13 . 31124 1 380 . 1 . 1 36 36 VAL HG21 H 1 0.869 0.003 . . . . . . A 36 VAL HG21 . 31124 1 381 . 1 . 1 36 36 VAL HG22 H 1 0.869 0.003 . . . . . . A 36 VAL HG22 . 31124 1 382 . 1 . 1 36 36 VAL HG23 H 1 0.869 0.003 . . . . . . A 36 VAL HG23 . 31124 1 383 . 1 . 1 36 36 VAL CA C 13 57.897 0.000 . . . . . . A 36 VAL CA . 31124 1 384 . 1 . 1 36 36 VAL CB C 13 33.042 0.000 . . . . . . A 36 VAL CB . 31124 1 385 . 1 . 1 36 36 VAL CG1 C 13 22.113 0.000 . . . . . . A 36 VAL CG1 . 31124 1 386 . 1 . 1 36 36 VAL CG2 C 13 19.772 0.000 . . . . . . A 36 VAL CG2 . 31124 1 387 . 1 . 1 36 36 VAL N N 15 121.174 0.000 . . . . . . A 36 VAL N . 31124 1 388 . 1 . 1 37 37 PRO HA H 1 4.499 0.000 . . . . . . A 37 PRO HA . 31124 1 389 . 1 . 1 37 37 PRO HB2 H 1 2.207 0.000 . . . . . . A 37 PRO HB2 . 31124 1 390 . 1 . 1 37 37 PRO HB3 H 1 1.816 0.001 . . . . . . A 37 PRO HB3 . 31124 1 391 . 1 . 1 37 37 PRO HG2 H 1 2.069 0.001 . . . . . . A 37 PRO HG2 . 31124 1 392 . 1 . 1 37 37 PRO HG3 H 1 1.552 0.001 . . . . . . A 37 PRO HG3 . 31124 1 393 . 1 . 1 37 37 PRO HD2 H 1 3.492 0.004 . . . . . . A 37 PRO HD2 . 31124 1 394 . 1 . 1 37 37 PRO HD3 H 1 2.772 0.000 . . . . . . A 37 PRO HD3 . 31124 1 395 . 1 . 1 37 37 PRO CA C 13 63.324 0.000 . . . . . . A 37 PRO CA . 31124 1 396 . 1 . 1 37 37 PRO CB C 13 31.909 0.000 . . . . . . A 37 PRO CB . 31124 1 397 . 1 . 1 37 37 PRO CG C 13 27.676 0.002 . . . . . . A 37 PRO CG . 31124 1 398 . 1 . 1 37 37 PRO CD C 13 50.587 0.020 . . . . . . A 37 PRO CD . 31124 1 399 . 1 . 1 38 38 ILE H H 1 7.778 0.001 . . . . . . A 38 ILE H . 31124 1 400 . 1 . 1 38 38 ILE HA H 1 3.868 0.004 . . . . . . A 38 ILE HA . 31124 1 401 . 1 . 1 38 38 ILE HB H 1 1.603 0.003 . . . . . . A 38 ILE HB . 31124 1 402 . 1 . 1 38 38 ILE HG12 H 1 1.289 0.001 . . . . . . A 38 ILE HG12 . 31124 1 403 . 1 . 1 38 38 ILE HG13 H 1 0.870 0.003 . . . . . . A 38 ILE HG13 . 31124 1 404 . 1 . 1 38 38 ILE HG21 H 1 0.806 0.005 . . . . . . A 38 ILE HG21 . 31124 1 405 . 1 . 1 38 38 ILE HG22 H 1 0.806 0.005 . . . . . . A 38 ILE HG22 . 31124 1 406 . 1 . 1 38 38 ILE HG23 H 1 0.806 0.005 . . . . . . A 38 ILE HG23 . 31124 1 407 . 1 . 1 38 38 ILE HD11 H 1 0.726 0.000 . . . . . . A 38 ILE HD11 . 31124 1 408 . 1 . 1 38 38 ILE HD12 H 1 0.726 0.000 . . . . . . A 38 ILE HD12 . 31124 1 409 . 1 . 1 38 38 ILE HD13 H 1 0.726 0.000 . . . . . . A 38 ILE HD13 . 31124 1 410 . 1 . 1 38 38 ILE CA C 13 62.516 0.000 . . . . . . A 38 ILE CA . 31124 1 411 . 1 . 1 38 38 ILE CB C 13 38.895 0.000 . . . . . . A 38 ILE CB . 31124 1 412 . 1 . 1 38 38 ILE CG1 C 13 28.204 0.000 . . . . . . A 38 ILE CG1 . 31124 1 413 . 1 . 1 38 38 ILE CG2 C 13 17.181 0.000 . . . . . . A 38 ILE CG2 . 31124 1 414 . 1 . 1 38 38 ILE CD1 C 13 13.589 0.000 . . . . . . A 38 ILE CD1 . 31124 1 415 . 1 . 1 38 38 ILE N N 15 122.182 0.000 . . . . . . A 38 ILE N . 31124 1 416 . 1 . 1 39 39 THR H H 1 7.747 0.003 . . . . . . A 39 THR H . 31124 1 417 . 1 . 1 39 39 THR HA H 1 4.292 0.006 . . . . . . A 39 THR HA . 31124 1 418 . 1 . 1 39 39 THR HB H 1 4.245 0.000 . . . . . . A 39 THR HB . 31124 1 419 . 1 . 1 39 39 THR HG21 H 1 1.123 0.000 . . . . . . A 39 THR HG21 . 31124 1 420 . 1 . 1 39 39 THR HG22 H 1 1.123 0.000 . . . . . . A 39 THR HG22 . 31124 1 421 . 1 . 1 39 39 THR HG23 H 1 1.123 0.000 . . . . . . A 39 THR HG23 . 31124 1 422 . 1 . 1 39 39 THR CA C 13 61.102 0.000 . . . . . . A 39 THR CA . 31124 1 423 . 1 . 1 39 39 THR CB C 13 70.240 0.000 . . . . . . A 39 THR CB . 31124 1 424 . 1 . 1 39 39 THR CG2 C 13 21.453 0.000 . . . . . . A 39 THR CG2 . 31124 1 425 . 1 . 1 39 39 THR N N 15 119.781 0.000 . . . . . . A 39 THR N . 31124 1 stop_ save_