data_31063 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31063 _Entry.Title ; Solution structure of Pmu1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-07 _Entry.Accession_date 2022-12-07 _Entry.Last_release_date 2023-01-03 _Entry.Original_release_date 2023-01-03 _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 N. Daly N. L. . . 31063 2 D. Wilson D. T. . . 31063 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 31063 spider . 31063 'voltage-gated channels' . 31063 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31063 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 45 31063 '15N chemical shifts' 33 31063 '1H chemical shifts' 237 31063 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-08-29 2022-12-07 update BMRB 'update entry citation' 31063 1 . . 2023-03-23 2022-12-07 original author 'original release' 31063 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8FEY 'BMRB Entry Tracking System' 31063 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31063 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36912793 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Pmu1a, a novel spider toxin with dual inhibitory activity at pain targets hNaV 1.7 and hCaV 3 voltage-gated channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 14 _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 3688 _Citation.Page_last 3702 _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 J. Giribaldi J. . . . 31063 1 2 J. Chemin J. . . . 31063 1 3 M. Tuifua M. . . . 31063 1 4 J. Deuis J. R. . . 31063 1 5 R. Mary R. . . . 31063 1 6 I. Vetter I. . . . 31063 1 7 D. Wilson D. T. . . 31063 1 8 N. Daly N. L. . . 31063 1 9 C. Schroeder C. I. . . 31063 1 10 E. Bourinet E. . . . 31063 1 11 S. Dutertre S. . . . 31063 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31063 _Assembly.ID 1 _Assembly.Name 'Pmu1a toxin' _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 . . . . . . 31063 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 . . . . . . . . . . . . 31063 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 31063 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 31063 1 4 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 31063 1 5 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 31063 1 6 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 31063 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31063 _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 ; ECRWFWGGCNNDADCCKHLE CKRKWPHICLWDGTFT ; _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 36 _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 . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4367.005 _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 . GLU . 31063 1 2 . CYS . 31063 1 3 . ARG . 31063 1 4 . TRP . 31063 1 5 . PHE . 31063 1 6 . TRP . 31063 1 7 . GLY . 31063 1 8 . GLY . 31063 1 9 . CYS . 31063 1 10 . ASN . 31063 1 11 . ASN . 31063 1 12 . ASP . 31063 1 13 . ALA . 31063 1 14 . ASP . 31063 1 15 . CYS . 31063 1 16 . CYS . 31063 1 17 . LYS . 31063 1 18 . HIS . 31063 1 19 . LEU . 31063 1 20 . GLU . 31063 1 21 . CYS . 31063 1 22 . LYS . 31063 1 23 . ARG . 31063 1 24 . LYS . 31063 1 25 . TRP . 31063 1 26 . PRO . 31063 1 27 . HIS . 31063 1 28 . ILE . 31063 1 29 . CYS . 31063 1 30 . LEU . 31063 1 31 . TRP . 31063 1 32 . ASP . 31063 1 33 . GLY . 31063 1 34 . THR . 31063 1 35 . PHE . 31063 1 36 . THR . 31063 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 . GLU 1 1 31063 1 . CYS 2 2 31063 1 . ARG 3 3 31063 1 . TRP 4 4 31063 1 . PHE 5 5 31063 1 . TRP 6 6 31063 1 . GLY 7 7 31063 1 . GLY 8 8 31063 1 . CYS 9 9 31063 1 . ASN 10 10 31063 1 . ASN 11 11 31063 1 . ASP 12 12 31063 1 . ALA 13 13 31063 1 . ASP 14 14 31063 1 . CYS 15 15 31063 1 . CYS 16 16 31063 1 . LYS 17 17 31063 1 . HIS 18 18 31063 1 . LEU 19 19 31063 1 . GLU 20 20 31063 1 . CYS 21 21 31063 1 . LYS 22 22 31063 1 . ARG 23 23 31063 1 . LYS 24 24 31063 1 . TRP 25 25 31063 1 . PRO 26 26 31063 1 . HIS 27 27 31063 1 . ILE 28 28 31063 1 . CYS 29 29 31063 1 . LEU 30 30 31063 1 . TRP 31 31 31063 1 . ASP 32 32 31063 1 . GLY 33 33 31063 1 . THR 34 34 31063 1 . PHE 35 35 31063 1 . THR 36 36 31063 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 31063 _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 . 1184495 organism . 'Pterinochilus murinus' 'Pterinochilus murinus' . . Eukaryota Metazoa Pterinochilus murinus . . . . . . . . . . . . . 31063 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 31063 _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' . . . . . . . . . . . . . . . . 31063 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31063 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Pmu1a, 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 Pmu1a 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 31063 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 31063 _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' 1 . 'Not defined' 31063 1 pH 4.5 . pH 31063 1 pressure 1 . atm 31063 1 temperature 290 . K 31063 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31063 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31063 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31063 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31063 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31063 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31063 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31063 _Software.ID 3 _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' . . 31063 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31063 3 'structure calculation' . 31063 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 31063 _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 600 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 31063 _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 . 600 . . . 31063 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 31063 _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 NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31063 1 2 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31063 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31063 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31063 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31063 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 31063 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.251449530 . . . . . 31063 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 31063 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31063 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 31063 _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 NOESY' . . . 31063 1 2 '2D 1H-1H COSY' . . . 31063 1 3 '2D 1H-1H TOCSY' . . . 31063 1 4 '2D 1H-13C HSQC' . . . 31063 1 5 '2D 1H-15N HSQC' . . . 31063 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 GLU HA H 1 4.162 0.020 . 1 . . . . A 1 GLU HA . 31063 1 2 . 1 . 1 1 1 GLU HB2 H 1 2.199 0.020 . 2 . . . . A 1 GLU HB2 . 31063 1 3 . 1 . 1 1 1 GLU HB3 H 1 2.199 0.020 . 2 . . . . A 1 GLU HB3 . 31063 1 4 . 1 . 1 1 1 GLU HG2 H 1 2.628 0.020 . 2 . . . . A 1 GLU HG2 . 31063 1 5 . 1 . 1 1 1 GLU HG3 H 1 2.628 0.020 . 2 . . . . A 1 GLU HG3 . 31063 1 6 . 1 . 1 1 1 GLU CA C 13 52.706 0.400 . 1 . . . . A 1 GLU CA . 31063 1 7 . 1 . 1 1 1 GLU CB C 13 26.535 0.400 . 1 . . . . A 1 GLU CB . 31063 1 8 . 1 . 1 1 1 GLU CG C 13 30.390 0.400 . 1 . . . . A 1 GLU CG . 31063 1 9 . 1 . 1 2 2 CYS H H 1 8.768 0.020 . 1 . . . . A 2 CYS H . 31063 1 10 . 1 . 1 2 2 CYS HA H 1 4.668 0.020 . 1 . . . . A 2 CYS HA . 31063 1 11 . 1 . 1 2 2 CYS HB2 H 1 3.128 0.020 . 2 . . . . A 2 CYS HB2 . 31063 1 12 . 1 . 1 2 2 CYS HB3 H 1 2.802 0.020 . 2 . . . . A 2 CYS HB3 . 31063 1 13 . 1 . 1 2 2 CYS N N 15 121.117 0.400 . 1 . . . . A 2 CYS N . 31063 1 14 . 1 . 1 3 3 ARG H H 1 9.110 0.020 . 1 . . . . A 3 ARG H . 31063 1 15 . 1 . 1 3 3 ARG HA H 1 4.469 0.020 . 1 . . . . A 3 ARG HA . 31063 1 16 . 1 . 1 3 3 ARG HB2 H 1 1.988 0.020 . 2 . . . . A 3 ARG HB2 . 31063 1 17 . 1 . 1 3 3 ARG HB3 H 1 1.988 0.020 . 2 . . . . A 3 ARG HB3 . 31063 1 18 . 1 . 1 3 3 ARG HG2 H 1 1.793 0.020 . 2 . . . . A 3 ARG HG2 . 31063 1 19 . 1 . 1 3 3 ARG HG3 H 1 1.690 0.020 . 2 . . . . A 3 ARG HG3 . 31063 1 20 . 1 . 1 3 3 ARG HD2 H 1 3.231 0.020 . 2 . . . . A 3 ARG HD2 . 31063 1 21 . 1 . 1 3 3 ARG HD3 H 1 3.231 0.020 . 2 . . . . A 3 ARG HD3 . 31063 1 22 . 1 . 1 3 3 ARG HE H 1 7.223 0.020 . 1 . . . . A 3 ARG HE . 31063 1 23 . 1 . 1 3 3 ARG N N 15 121.485 0.400 . 1 . . . . A 3 ARG N . 31063 1 24 . 1 . 1 4 4 TRP H H 1 8.361 0.020 . 1 . . . . A 4 TRP H . 31063 1 25 . 1 . 1 4 4 TRP HA H 1 4.468 0.020 . 1 . . . . A 4 TRP HA . 31063 1 26 . 1 . 1 4 4 TRP HB2 H 1 3.488 0.020 . 2 . . . . A 4 TRP HB2 . 31063 1 27 . 1 . 1 4 4 TRP HB3 H 1 3.250 0.020 . 2 . . . . A 4 TRP HB3 . 31063 1 28 . 1 . 1 4 4 TRP HD1 H 1 7.461 0.020 . 1 . . . . A 4 TRP HD1 . 31063 1 29 . 1 . 1 4 4 TRP HE1 H 1 10.480 0.020 . 1 . . . . A 4 TRP HE1 . 31063 1 30 . 1 . 1 4 4 TRP HE3 H 1 7.569 0.020 . 1 . . . . A 4 TRP HE3 . 31063 1 31 . 1 . 1 4 4 TRP HZ2 H 1 7.703 0.020 . 1 . . . . A 4 TRP HZ2 . 31063 1 32 . 1 . 1 4 4 TRP HZ3 H 1 7.294 0.020 . 1 . . . . A 4 TRP HZ3 . 31063 1 33 . 1 . 1 4 4 TRP HH2 H 1 7.418 0.020 . 1 . . . . A 4 TRP HH2 . 31063 1 34 . 1 . 1 4 4 TRP CD1 C 13 124.867 0.400 . 1 . . . . A 4 TRP CD1 . 31063 1 35 . 1 . 1 4 4 TRP CE3 C 13 118.049 0.400 . 1 . . . . A 4 TRP CE3 . 31063 1 36 . 1 . 1 4 4 TRP CZ2 C 13 113.101 0.400 . 1 . . . . A 4 TRP CZ2 . 31063 1 37 . 1 . 1 4 4 TRP CZ3 C 13 119.932 0.400 . 1 . . . . A 4 TRP CZ3 . 31063 1 38 . 1 . 1 4 4 TRP CH2 C 13 122.858 0.400 . 1 . . . . A 4 TRP CH2 . 31063 1 39 . 1 . 1 4 4 TRP N N 15 122.776 0.400 . 1 . . . . A 4 TRP N . 31063 1 40 . 1 . 1 4 4 TRP NE1 N 15 130.734 0.400 . 1 . . . . A 4 TRP NE1 . 31063 1 41 . 1 . 1 5 5 PHE H H 1 6.655 0.020 . 1 . . . . A 5 PHE H . 31063 1 42 . 1 . 1 5 5 PHE HA H 1 3.648 0.020 . 1 . . . . A 5 PHE HA . 31063 1 43 . 1 . 1 5 5 PHE HB2 H 1 2.515 0.020 . 2 . . . . A 5 PHE HB2 . 31063 1 44 . 1 . 1 5 5 PHE HB3 H 1 2.285 0.020 . 2 . . . . A 5 PHE HB3 . 31063 1 45 . 1 . 1 5 5 PHE HD1 H 1 6.738 0.020 . 1 . . . . A 5 PHE HD1 . 31063 1 46 . 1 . 1 5 5 PHE HD2 H 1 6.738 0.020 . 1 . . . . A 5 PHE HD2 . 31063 1 47 . 1 . 1 5 5 PHE HE1 H 1 7.318 0.020 . 1 . . . . A 5 PHE HE1 . 31063 1 48 . 1 . 1 5 5 PHE HE2 H 1 7.318 0.020 . 1 . . . . A 5 PHE HE2 . 31063 1 49 . 1 . 1 5 5 PHE CA C 13 56.214 0.400 . 1 . . . . A 5 PHE CA . 31063 1 50 . 1 . 1 5 5 PHE CD2 C 13 128.805 0.400 . 3 . . . . A 5 PHE CD2 . 31063 1 51 . 1 . 1 5 5 PHE CE2 C 13 128.866 0.400 . 3 . . . . A 5 PHE CE2 . 31063 1 52 . 1 . 1 5 5 PHE N N 15 119.902 0.400 . 1 . . . . A 5 PHE N . 31063 1 53 . 1 . 1 6 6 TRP H H 1 9.361 0.020 . 1 . . . . A 6 TRP H . 31063 1 54 . 1 . 1 6 6 TRP HA H 1 3.454 0.020 . 1 . . . . A 6 TRP HA . 31063 1 55 . 1 . 1 6 6 TRP HB2 H 1 3.443 0.020 . 2 . . . . A 6 TRP HB2 . 31063 1 56 . 1 . 1 6 6 TRP HB3 H 1 3.033 0.020 . 2 . . . . A 6 TRP HB3 . 31063 1 57 . 1 . 1 6 6 TRP HD1 H 1 6.477 0.020 . 1 . . . . A 6 TRP HD1 . 31063 1 58 . 1 . 1 6 6 TRP HE1 H 1 9.853 0.020 . 1 . . . . A 6 TRP HE1 . 31063 1 59 . 1 . 1 6 6 TRP HZ2 H 1 7.367 0.020 . 1 . . . . A 6 TRP HZ2 . 31063 1 60 . 1 . 1 6 6 TRP HZ3 H 1 7.040 0.020 . 1 . . . . A 6 TRP HZ3 . 31063 1 61 . 1 . 1 6 6 TRP HH2 H 1 7.151 0.020 . 1 . . . . A 6 TRP HH2 . 31063 1 62 . 1 . 1 6 6 TRP CA C 13 57.602 0.400 . 1 . . . . A 6 TRP CA . 31063 1 63 . 1 . 1 6 6 TRP CD1 C 13 123.532 0.400 . 1 . . . . A 6 TRP CD1 . 31063 1 64 . 1 . 1 6 6 TRP CZ2 C 13 111.447 0.400 . 1 . . . . A 6 TRP CZ2 . 31063 1 65 . 1 . 1 6 6 TRP N N 15 124.706 0.400 . 1 . . . . A 6 TRP N . 31063 1 66 . 1 . 1 6 6 TRP NE1 N 15 128.092 0.400 . 1 . . . . A 6 TRP NE1 . 31063 1 67 . 1 . 1 7 7 GLY H H 1 8.723 0.020 . 1 . . . . A 7 GLY H . 31063 1 68 . 1 . 1 7 7 GLY HA2 H 1 4.164 0.020 . 2 . . . . A 7 GLY HA2 . 31063 1 69 . 1 . 1 7 7 GLY HA3 H 1 3.397 0.020 . 2 . . . . A 7 GLY HA3 . 31063 1 70 . 1 . 1 7 7 GLY CA C 13 42.163 0.400 . 1 . . . . A 7 GLY CA . 31063 1 71 . 1 . 1 7 7 GLY N N 15 108.228 0.400 . 1 . . . . A 7 GLY N . 31063 1 72 . 1 . 1 8 8 GLY H H 1 8.614 0.020 . 1 . . . . A 8 GLY H . 31063 1 73 . 1 . 1 8 8 GLY HA2 H 1 4.235 0.020 . 2 . . . . A 8 GLY HA2 . 31063 1 74 . 1 . 1 8 8 GLY HA3 H 1 3.671 0.020 . 2 . . . . A 8 GLY HA3 . 31063 1 75 . 1 . 1 8 8 GLY CA C 13 43.159 0.400 . 1 . . . . A 8 GLY CA . 31063 1 76 . 1 . 1 8 8 GLY N N 15 109.169 0.400 . 1 . . . . A 8 GLY N . 31063 1 77 . 1 . 1 9 9 CYS H H 1 7.862 0.020 . 1 . . . . A 9 CYS H . 31063 1 78 . 1 . 1 9 9 CYS HA H 1 4.829 0.020 . 1 . . . . A 9 CYS HA . 31063 1 79 . 1 . 1 9 9 CYS HB2 H 1 3.147 0.020 . 2 . . . . A 9 CYS HB2 . 31063 1 80 . 1 . 1 9 9 CYS HB3 H 1 3.069 0.020 . 2 . . . . A 9 CYS HB3 . 31063 1 81 . 1 . 1 10 10 ASN H H 1 9.488 0.020 . 1 . . . . A 10 ASN H . 31063 1 82 . 1 . 1 10 10 ASN HA H 1 4.766 0.020 . 1 . . . . A 10 ASN HA . 31063 1 83 . 1 . 1 10 10 ASN HB2 H 1 2.714 0.020 . 2 . . . . A 10 ASN HB2 . 31063 1 84 . 1 . 1 10 10 ASN HB3 H 1 2.714 0.020 . 2 . . . . A 10 ASN HB3 . 31063 1 85 . 1 . 1 10 10 ASN HD21 H 1 7.852 0.020 . 2 . . . . A 10 ASN HD21 . 31063 1 86 . 1 . 1 10 10 ASN HD22 H 1 6.963 0.020 . 2 . . . . A 10 ASN HD22 . 31063 1 87 . 1 . 1 10 10 ASN N N 15 115.829 0.400 . 1 . . . . A 10 ASN N . 31063 1 88 . 1 . 1 10 10 ASN ND2 N 15 115.220 0.400 . 1 . . . . A 10 ASN ND2 . 31063 1 89 . 1 . 1 11 11 ASN H H 1 8.081 0.020 . 1 . . . . A 11 ASN H . 31063 1 90 . 1 . 1 11 11 ASN HA H 1 4.603 0.020 . 1 . . . . A 11 ASN HA . 31063 1 91 . 1 . 1 11 11 ASN HB2 H 1 2.883 0.020 . 2 . . . . A 11 ASN HB2 . 31063 1 92 . 1 . 1 11 11 ASN HB3 H 1 2.883 0.020 . 2 . . . . A 11 ASN HB3 . 31063 1 93 . 1 . 1 11 11 ASN HD21 H 1 7.614 0.020 . 2 . . . . A 11 ASN HD21 . 31063 1 94 . 1 . 1 11 11 ASN HD22 H 1 6.748 0.020 . 2 . . . . A 11 ASN HD22 . 31063 1 95 . 1 . 1 11 11 ASN N N 15 116.009 0.400 . 1 . . . . A 11 ASN N . 31063 1 96 . 1 . 1 11 11 ASN ND2 N 15 113.794 0.400 . 1 . . . . A 11 ASN ND2 . 31063 1 97 . 1 . 1 12 12 ASP H H 1 9.024 0.020 . 1 . . . . A 12 ASP H . 31063 1 98 . 1 . 1 12 12 ASP HA H 1 4.117 0.020 . 1 . . . . A 12 ASP HA . 31063 1 99 . 1 . 1 12 12 ASP HB2 H 1 2.951 0.020 . 2 . . . . A 12 ASP HB2 . 31063 1 100 . 1 . 1 12 12 ASP HB3 H 1 2.662 0.020 . 2 . . . . A 12 ASP HB3 . 31063 1 101 . 1 . 1 12 12 ASP CA C 13 55.756 0.400 . 1 . . . . A 12 ASP CA . 31063 1 102 . 1 . 1 12 12 ASP N N 15 120.641 0.400 . 1 . . . . A 12 ASP N . 31063 1 103 . 1 . 1 13 13 ALA H H 1 8.184 0.020 . 1 . . . . A 13 ALA H . 31063 1 104 . 1 . 1 13 13 ALA HA H 1 4.212 0.020 . 1 . . . . A 13 ALA HA . 31063 1 105 . 1 . 1 13 13 ALA HB1 H 1 1.403 0.020 . 1 . . . . A 13 ALA HB1 . 31063 1 106 . 1 . 1 13 13 ALA HB2 H 1 1.403 0.020 . 1 . . . . A 13 ALA HB2 . 31063 1 107 . 1 . 1 13 13 ALA HB3 H 1 1.403 0.020 . 1 . . . . A 13 ALA HB3 . 31063 1 108 . 1 . 1 13 13 ALA CA C 13 51.176 0.400 . 1 . . . . A 13 ALA CA . 31063 1 109 . 1 . 1 13 13 ALA N N 15 120.384 0.400 . 1 . . . . A 13 ALA N . 31063 1 110 . 1 . 1 14 14 ASP H H 1 7.640 0.020 . 1 . . . . A 14 ASP H . 31063 1 111 . 1 . 1 14 14 ASP HA H 1 4.530 0.020 . 1 . . . . A 14 ASP HA . 31063 1 112 . 1 . 1 14 14 ASP HB2 H 1 2.918 0.020 . 2 . . . . A 14 ASP HB2 . 31063 1 113 . 1 . 1 14 14 ASP HB3 H 1 2.869 0.020 . 2 . . . . A 14 ASP HB3 . 31063 1 114 . 1 . 1 14 14 ASP N N 15 115.589 0.400 . 1 . . . . A 14 ASP N . 31063 1 115 . 1 . 1 15 15 CYS H H 1 7.853 0.020 . 1 . . . . A 15 CYS H . 31063 1 116 . 1 . 1 15 15 CYS HA H 1 5.093 0.020 . 1 . . . . A 15 CYS HA . 31063 1 117 . 1 . 1 15 15 CYS HB2 H 1 3.040 0.020 . 2 . . . . A 15 CYS HB2 . 31063 1 118 . 1 . 1 15 15 CYS HB3 H 1 2.652 0.020 . 2 . . . . A 15 CYS HB3 . 31063 1 119 . 1 . 1 15 15 CYS CA C 13 50.925 0.400 . 1 . . . . A 15 CYS CA . 31063 1 120 . 1 . 1 16 16 CYS H H 1 8.969 0.020 . 1 . . . . A 16 CYS H . 31063 1 121 . 1 . 1 16 16 CYS HA H 1 4.531 0.020 . 1 . . . . A 16 CYS HA . 31063 1 122 . 1 . 1 16 16 CYS HB2 H 1 2.089 0.020 . 2 . . . . A 16 CYS HB2 . 31063 1 123 . 1 . 1 16 16 CYS HB3 H 1 3.259 0.020 . 2 . . . . A 16 CYS HB3 . 31063 1 124 . 1 . 1 16 16 CYS CA C 13 50.835 0.400 . 1 . . . . A 16 CYS CA . 31063 1 125 . 1 . 1 16 16 CYS N N 15 120.070 0.400 . 1 . . . . A 16 CYS N . 31063 1 126 . 1 . 1 17 17 LYS H H 1 7.896 0.020 . 1 . . . . A 17 LYS H . 31063 1 127 . 1 . 1 17 17 LYS HA H 1 3.947 0.020 . 1 . . . . A 17 LYS HA . 31063 1 128 . 1 . 1 17 17 LYS HB2 H 1 1.694 0.020 . 2 . . . . A 17 LYS HB2 . 31063 1 129 . 1 . 1 17 17 LYS HB3 H 1 1.511 0.020 . 2 . . . . A 17 LYS HB3 . 31063 1 130 . 1 . 1 17 17 LYS HG2 H 1 1.270 0.020 . 2 . . . . A 17 LYS HG2 . 31063 1 131 . 1 . 1 17 17 LYS HG3 H 1 1.016 0.020 . 2 . . . . A 17 LYS HG3 . 31063 1 132 . 1 . 1 17 17 LYS HD2 H 1 1.626 0.020 . 2 . . . . A 17 LYS HD2 . 31063 1 133 . 1 . 1 17 17 LYS HD3 H 1 1.626 0.020 . 2 . . . . A 17 LYS HD3 . 31063 1 134 . 1 . 1 17 17 LYS HE2 H 1 2.929 0.020 . 2 . . . . A 17 LYS HE2 . 31063 1 135 . 1 . 1 17 17 LYS HE3 H 1 2.929 0.020 . 2 . . . . A 17 LYS HE3 . 31063 1 136 . 1 . 1 17 17 LYS CA C 13 55.752 0.400 . 1 . . . . A 17 LYS CA . 31063 1 137 . 1 . 1 17 17 LYS N N 15 117.818 0.400 . 1 . . . . A 17 LYS N . 31063 1 138 . 1 . 1 18 18 HIS H H 1 8.597 0.020 . 1 . . . . A 18 HIS H . 31063 1 139 . 1 . 1 18 18 HIS HA H 1 4.230 0.020 . 1 . . . . A 18 HIS HA . 31063 1 140 . 1 . 1 18 18 HIS HB2 H 1 3.950 0.020 . 2 . . . . A 18 HIS HB2 . 31063 1 141 . 1 . 1 18 18 HIS HB3 H 1 3.582 0.020 . 2 . . . . A 18 HIS HB3 . 31063 1 142 . 1 . 1 18 18 HIS HD2 H 1 7.272 0.020 . 1 . . . . A 18 HIS HD2 . 31063 1 143 . 1 . 1 18 18 HIS HE1 H 1 8.639 0.020 . 1 . . . . A 18 HIS HE1 . 31063 1 144 . 1 . 1 18 18 HIS CA C 13 55.229 0.400 . 1 . . . . A 18 HIS CA . 31063 1 145 . 1 . 1 18 18 HIS N N 15 112.507 0.400 . 1 . . . . A 18 HIS N . 31063 1 146 . 1 . 1 19 19 LEU H H 1 8.009 0.020 . 1 . . . . A 19 LEU H . 31063 1 147 . 1 . 1 19 19 LEU HA H 1 5.056 0.020 . 1 . . . . A 19 LEU HA . 31063 1 148 . 1 . 1 19 19 LEU HB2 H 1 1.034 0.020 . 2 . . . . A 19 LEU HB2 . 31063 1 149 . 1 . 1 19 19 LEU HB3 H 1 2.003 0.020 . 2 . . . . A 19 LEU HB3 . 31063 1 150 . 1 . 1 19 19 LEU HG H 1 1.010 0.020 . 1 . . . . A 19 LEU HG . 31063 1 151 . 1 . 1 19 19 LEU HD11 H 1 0.335 0.020 . 2 . . . . A 19 LEU HD11 . 31063 1 152 . 1 . 1 19 19 LEU HD12 H 1 0.335 0.020 . 2 . . . . A 19 LEU HD12 . 31063 1 153 . 1 . 1 19 19 LEU HD13 H 1 0.335 0.020 . 2 . . . . A 19 LEU HD13 . 31063 1 154 . 1 . 1 19 19 LEU HD21 H 1 -0.424 0.020 . 2 . . . . A 19 LEU HD21 . 31063 1 155 . 1 . 1 19 19 LEU HD22 H 1 -0.424 0.020 . 2 . . . . A 19 LEU HD22 . 31063 1 156 . 1 . 1 19 19 LEU HD23 H 1 -0.424 0.020 . 2 . . . . A 19 LEU HD23 . 31063 1 157 . 1 . 1 19 19 LEU CB C 13 42.086 0.400 . 1 . . . . A 19 LEU CB . 31063 1 158 . 1 . 1 19 19 LEU CG C 13 21.781 0.400 . 1 . . . . A 19 LEU CG . 31063 1 159 . 1 . 1 19 19 LEU CD1 C 13 24.594 0.400 . 2 . . . . A 19 LEU CD1 . 31063 1 160 . 1 . 1 19 19 LEU CD2 C 13 22.659 0.400 . 2 . . . . A 19 LEU CD2 . 31063 1 161 . 1 . 1 19 19 LEU N N 15 119.580 0.400 . 1 . . . . A 19 LEU N . 31063 1 162 . 1 . 1 20 20 GLU H H 1 9.311 0.020 . 1 . . . . A 20 GLU H . 31063 1 163 . 1 . 1 20 20 GLU HA H 1 4.482 0.020 . 1 . . . . A 20 GLU HA . 31063 1 164 . 1 . 1 20 20 GLU HB2 H 1 1.993 0.020 . 2 . . . . A 20 GLU HB2 . 31063 1 165 . 1 . 1 20 20 GLU HB3 H 1 1.993 0.020 . 2 . . . . A 20 GLU HB3 . 31063 1 166 . 1 . 1 20 20 GLU HG2 H 1 2.285 0.020 . 2 . . . . A 20 GLU HG2 . 31063 1 167 . 1 . 1 20 20 GLU HG3 H 1 2.285 0.020 . 2 . . . . A 20 GLU HG3 . 31063 1 168 . 1 . 1 20 20 GLU N N 15 117.167 0.400 . 1 . . . . A 20 GLU N . 31063 1 169 . 1 . 1 21 21 CYS H H 1 9.195 0.020 . 1 . . . . A 21 CYS H . 31063 1 170 . 1 . 1 21 21 CYS HA H 1 4.563 0.020 . 1 . . . . A 21 CYS HA . 31063 1 171 . 1 . 1 21 21 CYS HB2 H 1 2.569 0.020 . 2 . . . . A 21 CYS HB2 . 31063 1 172 . 1 . 1 21 21 CYS HB3 H 1 2.668 0.020 . 2 . . . . A 21 CYS HB3 . 31063 1 173 . 1 . 1 21 21 CYS N N 15 122.289 0.400 . 1 . . . . A 21 CYS N . 31063 1 174 . 1 . 1 22 22 LYS H H 1 8.776 0.020 . 1 . . . . A 22 LYS H . 31063 1 175 . 1 . 1 22 22 LYS HA H 1 4.047 0.020 . 1 . . . . A 22 LYS HA . 31063 1 176 . 1 . 1 22 22 LYS HB2 H 1 2.185 0.020 . 2 . . . . A 22 LYS HB2 . 31063 1 177 . 1 . 1 22 22 LYS HB3 H 1 1.857 0.020 . 2 . . . . A 22 LYS HB3 . 31063 1 178 . 1 . 1 22 22 LYS HG2 H 1 1.698 0.020 . 2 . . . . A 22 LYS HG2 . 31063 1 179 . 1 . 1 22 22 LYS HG3 H 1 1.490 0.020 . 2 . . . . A 22 LYS HG3 . 31063 1 180 . 1 . 1 22 22 LYS HD2 H 1 1.611 0.020 . 2 . . . . A 22 LYS HD2 . 31063 1 181 . 1 . 1 22 22 LYS HD3 H 1 1.794 0.020 . 2 . . . . A 22 LYS HD3 . 31063 1 182 . 1 . 1 22 22 LYS HE2 H 1 2.807 0.020 . 2 . . . . A 22 LYS HE2 . 31063 1 183 . 1 . 1 22 22 LYS HE3 H 1 2.878 0.020 . 2 . . . . A 22 LYS HE3 . 31063 1 184 . 1 . 1 22 22 LYS HZ1 H 1 7.412 0.020 . 1 . . . . A 22 LYS HZ1 . 31063 1 185 . 1 . 1 22 22 LYS HZ2 H 1 7.412 0.020 . 1 . . . . A 22 LYS HZ2 . 31063 1 186 . 1 . 1 22 22 LYS HZ3 H 1 7.412 0.020 . 1 . . . . A 22 LYS HZ3 . 31063 1 187 . 1 . 1 22 22 LYS N N 15 133.231 0.400 . 1 . . . . A 22 LYS N . 31063 1 188 . 1 . 1 23 23 ARG H H 1 8.639 0.020 . 1 . . . . A 23 ARG H . 31063 1 189 . 1 . 1 23 23 ARG HA H 1 4.131 0.020 . 1 . . . . A 23 ARG HA . 31063 1 190 . 1 . 1 23 23 ARG HB2 H 1 1.968 0.020 . 2 . . . . A 23 ARG HB2 . 31063 1 191 . 1 . 1 23 23 ARG HB3 H 1 1.884 0.020 . 2 . . . . A 23 ARG HB3 . 31063 1 192 . 1 . 1 23 23 ARG HG2 H 1 1.794 0.020 . 2 . . . . A 23 ARG HG2 . 31063 1 193 . 1 . 1 23 23 ARG HG3 H 1 1.794 0.020 . 2 . . . . A 23 ARG HG3 . 31063 1 194 . 1 . 1 23 23 ARG HD2 H 1 3.224 0.020 . 2 . . . . A 23 ARG HD2 . 31063 1 195 . 1 . 1 23 23 ARG HD3 H 1 3.224 0.020 . 2 . . . . A 23 ARG HD3 . 31063 1 196 . 1 . 1 23 23 ARG HE H 1 7.221 0.020 . 1 . . . . A 23 ARG HE . 31063 1 197 . 1 . 1 24 24 LYS H H 1 7.543 0.020 . 1 . . . . A 24 LYS H . 31063 1 198 . 1 . 1 24 24 LYS HA H 1 4.508 0.020 . 1 . . . . A 24 LYS HA . 31063 1 199 . 1 . 1 24 24 LYS HB2 H 1 1.595 0.020 . 2 . . . . A 24 LYS HB2 . 31063 1 200 . 1 . 1 24 24 LYS HB3 H 1 1.881 0.020 . 2 . . . . A 24 LYS HB3 . 31063 1 201 . 1 . 1 24 24 LYS HG2 H 1 1.725 0.020 . 2 . . . . A 24 LYS HG2 . 31063 1 202 . 1 . 1 24 24 LYS HG3 H 1 1.502 0.020 . 2 . . . . A 24 LYS HG3 . 31063 1 203 . 1 . 1 24 24 LYS HE2 H 1 3.036 0.020 . 2 . . . . A 24 LYS HE2 . 31063 1 204 . 1 . 1 24 24 LYS HE3 H 1 3.036 0.020 . 2 . . . . A 24 LYS HE3 . 31063 1 205 . 1 . 1 25 25 TRP H H 1 8.344 0.020 . 1 . . . . A 25 TRP H . 31063 1 206 . 1 . 1 25 25 TRP HA H 1 3.372 0.020 . 1 . . . . A 25 TRP HA . 31063 1 207 . 1 . 1 25 25 TRP HB2 H 1 3.059 0.020 . 2 . . . . A 25 TRP HB2 . 31063 1 208 . 1 . 1 25 25 TRP HB3 H 1 3.059 0.020 . 2 . . . . A 25 TRP HB3 . 31063 1 209 . 1 . 1 25 25 TRP HD1 H 1 7.190 0.020 . 1 . . . . A 25 TRP HD1 . 31063 1 210 . 1 . 1 25 25 TRP HE1 H 1 10.296 0.020 . 1 . . . . A 25 TRP HE1 . 31063 1 211 . 1 . 1 25 25 TRP HE3 H 1 7.330 0.020 . 1 . . . . A 25 TRP HE3 . 31063 1 212 . 1 . 1 25 25 TRP HZ2 H 1 7.518 0.020 . 1 . . . . A 25 TRP HZ2 . 31063 1 213 . 1 . 1 25 25 TRP HZ3 H 1 7.173 0.020 . 1 . . . . A 25 TRP HZ3 . 31063 1 214 . 1 . 1 25 25 TRP HH2 H 1 7.268 0.020 . 1 . . . . A 25 TRP HH2 . 31063 1 215 . 1 . 1 25 25 TRP CA C 13 53.717 0.400 . 1 . . . . A 25 TRP CA . 31063 1 216 . 1 . 1 25 25 TRP CZ2 C 13 112.252 0.400 . 1 . . . . A 25 TRP CZ2 . 31063 1 217 . 1 . 1 25 25 TRP N N 15 121.480 0.400 . 1 . . . . A 25 TRP N . 31063 1 218 . 1 . 1 25 25 TRP NE1 N 15 130.454 0.400 . 1 . . . . A 25 TRP NE1 . 31063 1 219 . 1 . 1 26 26 PRO HA H 1 2.928 0.020 . 1 . . . . A 26 PRO HA . 31063 1 220 . 1 . 1 26 26 PRO HB2 H 1 1.258 0.020 . 2 . . . . A 26 PRO HB2 . 31063 1 221 . 1 . 1 26 26 PRO HB3 H 1 0.970 0.020 . 2 . . . . A 26 PRO HB3 . 31063 1 222 . 1 . 1 26 26 PRO HG2 H 1 1.419 0.020 . 2 . . . . A 26 PRO HG2 . 31063 1 223 . 1 . 1 26 26 PRO HG3 H 1 1.105 0.020 . 2 . . . . A 26 PRO HG3 . 31063 1 224 . 1 . 1 26 26 PRO HD2 H 1 3.180 0.020 . 2 . . . . A 26 PRO HD2 . 31063 1 225 . 1 . 1 26 26 PRO HD3 H 1 3.128 0.020 . 2 . . . . A 26 PRO HD3 . 31063 1 226 . 1 . 1 26 26 PRO CA C 13 59.153 0.400 . 1 . . . . A 26 PRO CA . 31063 1 227 . 1 . 1 26 26 PRO CD C 13 47.966 0.400 . 1 . . . . A 26 PRO CD . 31063 1 228 . 1 . 1 27 27 HIS H H 1 7.998 0.020 . 1 . . . . A 27 HIS H . 31063 1 229 . 1 . 1 27 27 HIS HA H 1 4.595 0.020 . 1 . . . . A 27 HIS HA . 31063 1 230 . 1 . 1 27 27 HIS HB2 H 1 3.519 0.020 . 2 . . . . A 27 HIS HB2 . 31063 1 231 . 1 . 1 27 27 HIS HB3 H 1 3.141 0.020 . 2 . . . . A 27 HIS HB3 . 31063 1 232 . 1 . 1 27 27 HIS HD2 H 1 7.476 0.020 . 1 . . . . A 27 HIS HD2 . 31063 1 233 . 1 . 1 27 27 HIS HE1 H 1 8.618 0.020 . 1 . . . . A 27 HIS HE1 . 31063 1 234 . 1 . 1 27 27 HIS CA C 13 51.718 0.400 . 1 . . . . A 27 HIS CA . 31063 1 235 . 1 . 1 27 27 HIS N N 15 119.177 0.400 . 1 . . . . A 27 HIS N . 31063 1 236 . 1 . 1 28 28 ILE H H 1 6.703 0.020 . 1 . . . . A 28 ILE H . 31063 1 237 . 1 . 1 28 28 ILE HA H 1 5.092 0.020 . 1 . . . . A 28 ILE HA . 31063 1 238 . 1 . 1 28 28 ILE HB H 1 1.032 0.020 . 1 . . . . A 28 ILE HB . 31063 1 239 . 1 . 1 28 28 ILE HG12 H 1 0.601 0.020 . 2 . . . . A 28 ILE HG12 . 31063 1 240 . 1 . 1 28 28 ILE HG13 H 1 0.498 0.020 . 2 . . . . A 28 ILE HG13 . 31063 1 241 . 1 . 1 28 28 ILE HG21 H 1 0.268 0.020 . 1 . . . . A 28 ILE HG21 . 31063 1 242 . 1 . 1 28 28 ILE HG22 H 1 0.268 0.020 . 1 . . . . A 28 ILE HG22 . 31063 1 243 . 1 . 1 28 28 ILE HG23 H 1 0.268 0.020 . 1 . . . . A 28 ILE HG23 . 31063 1 244 . 1 . 1 28 28 ILE HD11 H 1 -0.175 0.020 . 1 . . . . A 28 ILE HD11 . 31063 1 245 . 1 . 1 28 28 ILE HD12 H 1 -0.175 0.020 . 1 . . . . A 28 ILE HD12 . 31063 1 246 . 1 . 1 28 28 ILE HD13 H 1 -0.175 0.020 . 1 . . . . A 28 ILE HD13 . 31063 1 247 . 1 . 1 28 28 ILE CA C 13 55.738 0.400 . 1 . . . . A 28 ILE CA . 31063 1 248 . 1 . 1 28 28 ILE CB C 13 40.292 0.400 . 1 . . . . A 28 ILE CB . 31063 1 249 . 1 . 1 28 28 ILE CG1 C 13 21.711 0.400 . 1 . . . . A 28 ILE CG1 . 31063 1 250 . 1 . 1 28 28 ILE CG2 C 13 15.626 0.400 . 1 . . . . A 28 ILE CG2 . 31063 1 251 . 1 . 1 28 28 ILE CD1 C 13 10.007 0.400 . 1 . . . . A 28 ILE CD1 . 31063 1 252 . 1 . 1 29 29 CYS H H 1 8.665 0.020 . 1 . . . . A 29 CYS H . 31063 1 253 . 1 . 1 29 29 CYS HA H 1 4.852 0.020 . 1 . . . . A 29 CYS HA . 31063 1 254 . 1 . 1 29 29 CYS HB2 H 1 2.887 0.020 . 2 . . . . A 29 CYS HB2 . 31063 1 255 . 1 . 1 29 29 CYS HB3 H 1 2.444 0.020 . 2 . . . . A 29 CYS HB3 . 31063 1 256 . 1 . 1 29 29 CYS N N 15 120.549 0.400 . 1 . . . . A 29 CYS N . 31063 1 257 . 1 . 1 30 30 LEU H H 1 9.288 0.020 . 1 . . . . A 30 LEU H . 31063 1 258 . 1 . 1 30 30 LEU HA H 1 4.717 0.020 . 1 . . . . A 30 LEU HA . 31063 1 259 . 1 . 1 30 30 LEU HB2 H 1 1.683 0.020 . 2 . . . . A 30 LEU HB2 . 31063 1 260 . 1 . 1 30 30 LEU HB3 H 1 1.683 0.020 . 2 . . . . A 30 LEU HB3 . 31063 1 261 . 1 . 1 30 30 LEU HG H 1 1.527 0.020 . 1 . . . . A 30 LEU HG . 31063 1 262 . 1 . 1 30 30 LEU HD11 H 1 0.794 0.020 . 2 . . . . A 30 LEU HD11 . 31063 1 263 . 1 . 1 30 30 LEU HD12 H 1 0.794 0.020 . 2 . . . . A 30 LEU HD12 . 31063 1 264 . 1 . 1 30 30 LEU HD13 H 1 0.794 0.020 . 2 . . . . A 30 LEU HD13 . 31063 1 265 . 1 . 1 30 30 LEU HD21 H 1 0.846 0.020 . 2 . . . . A 30 LEU HD21 . 31063 1 266 . 1 . 1 30 30 LEU HD22 H 1 0.846 0.020 . 2 . . . . A 30 LEU HD22 . 31063 1 267 . 1 . 1 30 30 LEU HD23 H 1 0.846 0.020 . 2 . . . . A 30 LEU HD23 . 31063 1 268 . 1 . 1 30 30 LEU CB C 13 43.180 0.400 . 1 . . . . A 30 LEU CB . 31063 1 269 . 1 . 1 30 30 LEU CD1 C 13 21.230 0.400 . 2 . . . . A 30 LEU CD1 . 31063 1 270 . 1 . 1 30 30 LEU CD2 C 13 23.632 0.400 . 2 . . . . A 30 LEU CD2 . 31063 1 271 . 1 . 1 30 30 LEU N N 15 124.665 0.400 . 1 . . . . A 30 LEU N . 31063 1 272 . 1 . 1 31 31 TRP H H 1 7.627 0.020 . 1 . . . . A 31 TRP H . 31063 1 273 . 1 . 1 31 31 TRP HA H 1 4.814 0.020 . 1 . . . . A 31 TRP HA . 31063 1 274 . 1 . 1 31 31 TRP HB2 H 1 3.139 0.020 . 2 . . . . A 31 TRP HB2 . 31063 1 275 . 1 . 1 31 31 TRP HB3 H 1 3.496 0.020 . 2 . . . . A 31 TRP HB3 . 31063 1 276 . 1 . 1 31 31 TRP HD1 H 1 7.119 0.020 . 1 . . . . A 31 TRP HD1 . 31063 1 277 . 1 . 1 31 31 TRP HE1 H 1 9.326 0.020 . 1 . . . . A 31 TRP HE1 . 31063 1 278 . 1 . 1 31 31 TRP HE3 H 1 7.687 0.020 . 1 . . . . A 31 TRP HE3 . 31063 1 279 . 1 . 1 31 31 TRP HZ3 H 1 7.012 0.020 . 1 . . . . A 31 TRP HZ3 . 31063 1 280 . 1 . 1 31 31 TRP NE1 N 15 129.228 0.400 . 1 . . . . A 31 TRP NE1 . 31063 1 281 . 1 . 1 32 32 ASP H H 1 8.864 0.020 . 1 . . . . A 32 ASP H . 31063 1 282 . 1 . 1 32 32 ASP HA H 1 4.584 0.020 . 1 . . . . A 32 ASP HA . 31063 1 283 . 1 . 1 32 32 ASP HB2 H 1 2.721 0.020 . 2 . . . . A 32 ASP HB2 . 31063 1 284 . 1 . 1 32 32 ASP HB3 H 1 2.721 0.020 . 2 . . . . A 32 ASP HB3 . 31063 1 285 . 1 . 1 32 32 ASP N N 15 122.901 0.400 . 1 . . . . A 32 ASP N . 31063 1 286 . 1 . 1 33 33 GLY H H 1 8.166 0.020 . 1 . . . . A 33 GLY H . 31063 1 287 . 1 . 1 33 33 GLY HA2 H 1 4.035 0.020 . 2 . . . . A 33 GLY HA2 . 31063 1 288 . 1 . 1 33 33 GLY HA3 H 1 3.789 0.020 . 2 . . . . A 33 GLY HA3 . 31063 1 289 . 1 . 1 33 33 GLY CA C 13 43.110 0.400 . 1 . . . . A 33 GLY CA . 31063 1 290 . 1 . 1 33 33 GLY N N 15 109.302 0.400 . 1 . . . . A 33 GLY N . 31063 1 291 . 1 . 1 34 34 THR H H 1 8.023 0.020 . 1 . . . . A 34 THR H . 31063 1 292 . 1 . 1 34 34 THR HA H 1 4.324 0.020 . 1 . . . . A 34 THR HA . 31063 1 293 . 1 . 1 34 34 THR HB H 1 4.240 0.020 . 1 . . . . A 34 THR HB . 31063 1 294 . 1 . 1 34 34 THR HG21 H 1 1.168 0.020 . 1 . . . . A 34 THR HG21 . 31063 1 295 . 1 . 1 34 34 THR HG22 H 1 1.168 0.020 . 1 . . . . A 34 THR HG22 . 31063 1 296 . 1 . 1 34 34 THR HG23 H 1 1.168 0.020 . 1 . . . . A 34 THR HG23 . 31063 1 297 . 1 . 1 34 34 THR CA C 13 59.644 0.400 . 1 . . . . A 34 THR CA . 31063 1 298 . 1 . 1 34 34 THR CB C 13 67.482 0.400 . 1 . . . . A 34 THR CB . 31063 1 299 . 1 . 1 34 34 THR N N 15 112.989 0.400 . 1 . . . . A 34 THR N . 31063 1 300 . 1 . 1 35 35 PHE H H 1 8.199 0.020 . 1 . . . . A 35 PHE H . 31063 1 301 . 1 . 1 35 35 PHE HA H 1 4.660 0.020 . 1 . . . . A 35 PHE HA . 31063 1 302 . 1 . 1 35 35 PHE HB2 H 1 3.080 0.020 . 2 . . . . A 35 PHE HB2 . 31063 1 303 . 1 . 1 35 35 PHE HB3 H 1 2.964 0.020 . 2 . . . . A 35 PHE HB3 . 31063 1 304 . 1 . 1 35 35 PHE HD1 H 1 7.148 0.020 . 1 . . . . A 35 PHE HD1 . 31063 1 305 . 1 . 1 35 35 PHE HD2 H 1 7.148 0.020 . 1 . . . . A 35 PHE HD2 . 31063 1 306 . 1 . 1 35 35 PHE CD2 C 13 129.623 0.400 . 3 . . . . A 35 PHE CD2 . 31063 1 307 . 1 . 1 35 35 PHE N N 15 122.284 0.400 . 1 . . . . A 35 PHE N . 31063 1 308 . 1 . 1 36 36 THR H H 1 7.855 0.020 . 1 . . . . A 36 THR H . 31063 1 309 . 1 . 1 36 36 THR HA H 1 4.127 0.020 . 1 . . . . A 36 THR HA . 31063 1 310 . 1 . 1 36 36 THR HB H 1 4.208 0.020 . 1 . . . . A 36 THR HB . 31063 1 311 . 1 . 1 36 36 THR HG21 H 1 1.097 0.020 . 1 . . . . A 36 THR HG21 . 31063 1 312 . 1 . 1 36 36 THR HG22 H 1 1.097 0.020 . 1 . . . . A 36 THR HG22 . 31063 1 313 . 1 . 1 36 36 THR HG23 H 1 1.097 0.020 . 1 . . . . A 36 THR HG23 . 31063 1 314 . 1 . 1 36 36 THR CA C 13 59.609 0.400 . 1 . . . . A 36 THR CA . 31063 1 315 . 1 . 1 36 36 THR CB C 13 68.301 0.400 . 1 . . . . A 36 THR CB . 31063 1 stop_ save_