data_30961 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30961 _Entry.Title ; Solution structure of spider toxin Ssp1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-20 _Entry.Accession_date 2021-10-20 _Entry.Last_release_date 2021-11-05 _Entry.Original_release_date 2021-11-05 _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 D. Wilson D. T. . . 30961 2 N. Daly N. L. . . 30961 3 Y. Dongol Y. . . . 30961 4 R. Lewis R. J. . . 30961 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ICK peptide' . 30961 TOXIN . 30961 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30961 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 25 30961 '15N chemical shifts' 33 30961 '1H chemical shifts' 220 30961 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 . . 2022-01-28 . original BMRB . 30961 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7SKC 'BMRB Entry Tracking System' 30961 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30961 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35002728 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Voltage-Gated Sodium Channel Modulation by a New Spider Toxin Ssp1a Isolated From an Australian Theraphosid ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front. Pharmacol.' _Citation.Journal_name_full 'Frontiers in pharmacology' _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1663-9812 _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 795455 _Citation.Page_last 795455 _Citation.Year 2021 _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 Y. Dongol Y. . . . 30961 1 2 P. Choi P. M. . . 30961 1 3 D. Wilson D. T. . . 30961 1 4 N. Daly N. L. . . 30961 1 5 F. Cardoso F. C. . . 30961 1 6 R. Lewis R. J. . . 30961 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30961 _Assembly.ID 1 _Assembly.Name 'Ssp1a 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 . . . . . . 30961 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 3 3 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 30961 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30961 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30961 1 4 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30961 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30961 _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 ; GDCLGWFSGCDPNNNKCCEG YVCHWKYPWCRYDL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4037.543 _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 . 30961 1 2 . ASP . 30961 1 3 . CYS . 30961 1 4 . LEU . 30961 1 5 . GLY . 30961 1 6 . TRP . 30961 1 7 . PHE . 30961 1 8 . SER . 30961 1 9 . GLY . 30961 1 10 . CYS . 30961 1 11 . ASP . 30961 1 12 . PRO . 30961 1 13 . ASN . 30961 1 14 . ASN . 30961 1 15 . ASN . 30961 1 16 . LYS . 30961 1 17 . CYS . 30961 1 18 . CYS . 30961 1 19 . GLU . 30961 1 20 . GLY . 30961 1 21 . TYR . 30961 1 22 . VAL . 30961 1 23 . CYS . 30961 1 24 . HIS . 30961 1 25 . TRP . 30961 1 26 . LYS . 30961 1 27 . TYR . 30961 1 28 . PRO . 30961 1 29 . TRP . 30961 1 30 . CYS . 30961 1 31 . ARG . 30961 1 32 . TYR . 30961 1 33 . ASP . 30961 1 34 . LEU . 30961 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 30961 1 . ASP 2 2 30961 1 . CYS 3 3 30961 1 . LEU 4 4 30961 1 . GLY 5 5 30961 1 . TRP 6 6 30961 1 . PHE 7 7 30961 1 . SER 8 8 30961 1 . GLY 9 9 30961 1 . CYS 10 10 30961 1 . ASP 11 11 30961 1 . PRO 12 12 30961 1 . ASN 13 13 30961 1 . ASN 14 14 30961 1 . ASN 15 15 30961 1 . LYS 16 16 30961 1 . CYS 17 17 30961 1 . CYS 18 18 30961 1 . GLU 19 19 30961 1 . GLY 20 20 30961 1 . TYR 21 21 30961 1 . VAL 22 22 30961 1 . CYS 23 23 30961 1 . HIS 24 24 30961 1 . TRP 25 25 30961 1 . LYS 26 26 30961 1 . TYR 27 27 30961 1 . PRO 28 28 30961 1 . TRP 29 29 30961 1 . CYS 30 30 30961 1 . ARG 31 31 30961 1 . TYR 32 32 30961 1 . ASP 33 33 30961 1 . LEU 34 34 30961 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 30961 _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 . 1395660 . . Selenotypus spiders . . Eukaryota Metazoa Selenotypus . . . . . . . . . . . . . . 30961 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 30961 _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 . . . . . . . . . . 30961 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30961 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM Ssp1a, 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 Ssp1a 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30961 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 30961 _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 30961 1 pH 4 . pH 30961 1 pressure 1 . atm 30961 1 temperature 290 . K 30961 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30961 _Software.ID 1 _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 . . 30961 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30961 1 'peak picking' . 30961 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30961 _Software.ID 2 _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' . . 30961 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30961 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30961 _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' . . 30961 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30961 3 'structure calculation' . 30961 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 30961 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 30961 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 600 . . . 30961 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 30961 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30961 1 2 '2D COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30961 1 3 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30961 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30961 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30961 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 30961 _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 . . . . . 30961 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 . . . . . 30961 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 30961 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 30961 _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 TOCSY' . . . 30961 1 2 '2D COSY' . . . 30961 1 3 '2D NOESY' . . . 30961 1 4 '2D 1H-15N HSQC' . . . 30961 1 5 '2D 1H-13C HSQC' . . . 30961 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 3.908 0.001 . 2 . . . . A 1 GLY HA2 . 30961 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.908 0.001 . 2 . . . . A 1 GLY HA3 . 30961 1 3 . 1 . 1 1 1 GLY CA C 13 41.106 0.000 . 1 . . . . A 1 GLY CA . 30961 1 4 . 1 . 1 2 2 ASP H H 1 8.844 0.002 . 1 . . . . A 2 ASP H . 30961 1 5 . 1 . 1 2 2 ASP HA H 1 4.848 0.000 . 1 . . . . A 2 ASP HA . 30961 1 6 . 1 . 1 2 2 ASP HB2 H 1 2.927 0.000 . 2 . . . . A 2 ASP HB2 . 30961 1 7 . 1 . 1 2 2 ASP HB3 H 1 2.809 0.000 . 2 . . . . A 2 ASP HB3 . 30961 1 8 . 1 . 1 3 3 CYS H H 1 8.243 0.001 . 1 . . . . A 3 CYS H . 30961 1 9 . 1 . 1 3 3 CYS HA H 1 4.908 0.000 . 1 . . . . A 3 CYS HA . 30961 1 10 . 1 . 1 3 3 CYS HB2 H 1 3.255 0.000 . 2 . . . . A 3 CYS HB2 . 30961 1 11 . 1 . 1 3 3 CYS HB3 H 1 3.137 0.000 . 2 . . . . A 3 CYS HB3 . 30961 1 12 . 1 . 1 3 3 CYS N N 15 116.516 0.000 . 1 . . . . A 3 CYS N . 30961 1 13 . 1 . 1 4 4 LEU H H 1 8.646 0.002 . 1 . . . . A 4 LEU H . 30961 1 14 . 1 . 1 4 4 LEU HA H 1 4.413 0.000 . 1 . . . . A 4 LEU HA . 30961 1 15 . 1 . 1 4 4 LEU HB2 H 1 1.844 0.000 . 2 . . . . A 4 LEU HB2 . 30961 1 16 . 1 . 1 4 4 LEU HB3 H 1 1.548 0.000 . 2 . . . . A 4 LEU HB3 . 30961 1 17 . 1 . 1 4 4 LEU HD11 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD11 . 30961 1 18 . 1 . 1 4 4 LEU HD12 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD12 . 30961 1 19 . 1 . 1 4 4 LEU HD13 H 1 0.869 0.004 . 2 . . . . A 4 LEU HD13 . 30961 1 20 . 1 . 1 4 4 LEU HD21 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD21 . 30961 1 21 . 1 . 1 4 4 LEU HD22 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD22 . 30961 1 22 . 1 . 1 4 4 LEU HD23 H 1 0.943 0.002 . 2 . . . . A 4 LEU HD23 . 30961 1 23 . 1 . 1 4 4 LEU CD1 C 13 20.656 0.000 . 1 . . . . A 4 LEU CD1 . 30961 1 24 . 1 . 1 4 4 LEU CD2 C 13 23.587 0.000 . 1 . . . . A 4 LEU CD2 . 30961 1 25 . 1 . 1 4 4 LEU N N 15 121.330 0.000 . 1 . . . . A 4 LEU N . 30961 1 26 . 1 . 1 5 5 GLY H H 1 8.368 0.001 . 1 . . . . A 5 GLY H . 30961 1 27 . 1 . 1 5 5 GLY HA2 H 1 4.152 0.000 . 2 . . . . A 5 GLY HA2 . 30961 1 28 . 1 . 1 5 5 GLY HA3 H 1 3.732 0.000 . 2 . . . . A 5 GLY HA3 . 30961 1 29 . 1 . 1 5 5 GLY N N 15 108.496 0.000 . 1 . . . . A 5 GLY N . 30961 1 30 . 1 . 1 6 6 TRP H H 1 8.109 0.001 . 1 . . . . A 6 TRP H . 30961 1 31 . 1 . 1 6 6 TRP HA H 1 3.538 0.000 . 1 . . . . A 6 TRP HA . 30961 1 32 . 1 . 1 6 6 TRP HB2 H 1 3.142 0.000 . 2 . . . . A 6 TRP HB2 . 30961 1 33 . 1 . 1 6 6 TRP HB3 H 1 3.069 0.000 . 2 . . . . A 6 TRP HB3 . 30961 1 34 . 1 . 1 6 6 TRP HD1 H 1 6.958 0.000 . 1 . . . . A 6 TRP HD1 . 30961 1 35 . 1 . 1 6 6 TRP HE1 H 1 10.024 0.002 . 1 . . . . A 6 TRP HE1 . 30961 1 36 . 1 . 1 6 6 TRP HZ2 H 1 7.471 0.001 . 1 . . . . A 6 TRP HZ2 . 30961 1 37 . 1 . 1 6 6 TRP HZ3 H 1 6.825 0.000 . 1 . . . . A 6 TRP HZ3 . 30961 1 38 . 1 . 1 6 6 TRP HH2 H 1 7.278 0.000 . 1 . . . . A 6 TRP HH2 . 30961 1 39 . 1 . 1 6 6 TRP N N 15 118.931 0.000 . 1 . . . . A 6 TRP N . 30961 1 40 . 1 . 1 6 6 TRP NE1 N 15 129.838 0.000 . 1 . . . . A 6 TRP NE1 . 30961 1 41 . 1 . 1 7 7 PHE H H 1 9.206 0.001 . 1 . . . . A 7 PHE H . 30961 1 42 . 1 . 1 7 7 PHE HA H 1 3.636 0.000 . 1 . . . . A 7 PHE HA . 30961 1 43 . 1 . 1 7 7 PHE HB2 H 1 2.579 0.000 . 2 . . . . A 7 PHE HB2 . 30961 1 44 . 1 . 1 7 7 PHE HB3 H 1 3.076 0.000 . 2 . . . . A 7 PHE HB3 . 30961 1 45 . 1 . 1 7 7 PHE HD1 H 1 6.402 0.001 . 1 . . . . A 7 PHE HD1 . 30961 1 46 . 1 . 1 7 7 PHE HD2 H 1 6.402 0.001 . 1 . . . . A 7 PHE HD2 . 30961 1 47 . 1 . 1 7 7 PHE HE1 H 1 6.817 0.000 . 1 . . . . A 7 PHE HE1 . 30961 1 48 . 1 . 1 7 7 PHE HE2 H 1 6.817 0.000 . 1 . . . . A 7 PHE HE2 . 30961 1 49 . 1 . 1 7 7 PHE HZ H 1 6.981 0.003 . 1 . . . . A 7 PHE HZ . 30961 1 50 . 1 . 1 8 8 SER H H 1 8.097 0.001 . 1 . . . . A 8 SER H . 30961 1 51 . 1 . 1 8 8 SER HA H 1 4.442 0.000 . 1 . . . . A 8 SER HA . 30961 1 52 . 1 . 1 8 8 SER HB2 H 1 3.873 0.003 . 2 . . . . A 8 SER HB2 . 30961 1 53 . 1 . 1 8 8 SER HB3 H 1 3.873 0.003 . 2 . . . . A 8 SER HB3 . 30961 1 54 . 1 . 1 8 8 SER CB C 13 61.635 0.000 . 1 . . . . A 8 SER CB . 30961 1 55 . 1 . 1 8 8 SER N N 15 116.507 0.000 . 1 . . . . A 8 SER N . 30961 1 56 . 1 . 1 9 9 GLY H H 1 8.939 0.001 . 1 . . . . A 9 GLY H . 30961 1 57 . 1 . 1 9 9 GLY HA2 H 1 3.647 0.000 . 2 . . . . A 9 GLY HA2 . 30961 1 58 . 1 . 1 9 9 GLY HA3 H 1 4.168 0.001 . 2 . . . . A 9 GLY HA3 . 30961 1 59 . 1 . 1 9 9 GLY CA C 13 43.920 0.018 . 1 . . . . A 9 GLY CA . 30961 1 60 . 1 . 1 9 9 GLY N N 15 112.521 0.000 . 1 . . . . A 9 GLY N . 30961 1 61 . 1 . 1 10 10 CYS H H 1 8.005 0.002 . 1 . . . . A 10 CYS H . 30961 1 62 . 1 . 1 10 10 CYS HA H 1 4.830 0.000 . 1 . . . . A 10 CYS HA . 30961 1 63 . 1 . 1 10 10 CYS HB2 H 1 3.085 0.001 . 2 . . . . A 10 CYS HB2 . 30961 1 64 . 1 . 1 10 10 CYS HB3 H 1 3.024 0.004 . 2 . . . . A 10 CYS HB3 . 30961 1 65 . 1 . 1 10 10 CYS CB C 13 47.040 0.021 . 1 . . . . A 10 CYS CB . 30961 1 66 . 1 . 1 10 10 CYS N N 15 120.047 0.000 . 1 . . . . A 10 CYS N . 30961 1 67 . 1 . 1 11 11 ASP H H 1 8.837 0.003 . 1 . . . . A 11 ASP H . 30961 1 68 . 1 . 1 11 11 ASP HA H 1 4.896 0.002 . 1 . . . . A 11 ASP HA . 30961 1 69 . 1 . 1 11 11 ASP HB2 H 1 2.571 0.000 . 2 . . . . A 11 ASP HB2 . 30961 1 70 . 1 . 1 11 11 ASP HB3 H 1 2.913 0.000 . 2 . . . . A 11 ASP HB3 . 30961 1 71 . 1 . 1 12 12 PRO HA H 1 3.675 0.005 . 1 . . . . A 12 PRO HA . 30961 1 72 . 1 . 1 12 12 PRO HB2 H 1 0.622 0.002 . 2 . . . . A 12 PRO HB2 . 30961 1 73 . 1 . 1 12 12 PRO HB3 H 1 1.656 0.004 . 2 . . . . A 12 PRO HB3 . 30961 1 74 . 1 . 1 12 12 PRO HG2 H 1 1.131 0.001 . 2 . . . . A 12 PRO HG2 . 30961 1 75 . 1 . 1 12 12 PRO HG3 H 1 0.955 0.002 . 2 . . . . A 12 PRO HG3 . 30961 1 76 . 1 . 1 12 12 PRO HD2 H 1 3.104 0.003 . 2 . . . . A 12 PRO HD2 . 30961 1 77 . 1 . 1 12 12 PRO HD3 H 1 3.104 0.003 . 2 . . . . A 12 PRO HD3 . 30961 1 78 . 1 . 1 12 12 PRO CA C 13 61.560 0.000 . 1 . . . . A 12 PRO CA . 30961 1 79 . 1 . 1 12 12 PRO CB C 13 29.457 0.000 . 1 . . . . A 12 PRO CB . 30961 1 80 . 1 . 1 13 13 ASN H H 1 7.785 0.000 . 1 . . . . A 13 ASN H . 30961 1 81 . 1 . 1 13 13 ASN HA H 1 4.725 0.000 . 1 . . . . A 13 ASN HA . 30961 1 82 . 1 . 1 13 13 ASN HB2 H 1 2.791 0.000 . 2 . . . . A 13 ASN HB2 . 30961 1 83 . 1 . 1 13 13 ASN HB3 H 1 2.917 0.000 . 2 . . . . A 13 ASN HB3 . 30961 1 84 . 1 . 1 13 13 ASN HD21 H 1 7.407 0.003 . 2 . . . . A 13 ASN HD21 . 30961 1 85 . 1 . 1 13 13 ASN HD22 H 1 6.477 0.001 . 2 . . . . A 13 ASN HD22 . 30961 1 86 . 1 . 1 13 13 ASN N N 15 111.862 0.000 . 1 . . . . A 13 ASN N . 30961 1 87 . 1 . 1 13 13 ASN ND2 N 15 109.938 0.006 . 1 . . . . A 13 ASN ND2 . 30961 1 88 . 1 . 1 14 14 ASN H H 1 7.893 0.000 . 1 . . . . A 14 ASN H . 30961 1 89 . 1 . 1 14 14 ASN HA H 1 4.652 0.000 . 1 . . . . A 14 ASN HA . 30961 1 90 . 1 . 1 14 14 ASN HB2 H 1 2.646 0.000 . 2 . . . . A 14 ASN HB2 . 30961 1 91 . 1 . 1 14 14 ASN HB3 H 1 2.583 0.000 . 2 . . . . A 14 ASN HB3 . 30961 1 92 . 1 . 1 14 14 ASN HD21 H 1 7.646 0.001 . 2 . . . . A 14 ASN HD21 . 30961 1 93 . 1 . 1 14 14 ASN HD22 H 1 6.824 0.001 . 2 . . . . A 14 ASN HD22 . 30961 1 94 . 1 . 1 14 14 ASN N N 15 119.887 0.000 . 1 . . . . A 14 ASN N . 30961 1 95 . 1 . 1 14 14 ASN ND2 N 15 111.121 0.018 . 1 . . . . A 14 ASN ND2 . 30961 1 96 . 1 . 1 15 15 ASN H H 1 8.828 0.002 . 1 . . . . A 15 ASN H . 30961 1 97 . 1 . 1 15 15 ASN HA H 1 4.277 0.000 . 1 . . . . A 15 ASN HA . 30961 1 98 . 1 . 1 15 15 ASN HB2 H 1 2.794 0.000 . 2 . . . . A 15 ASN HB2 . 30961 1 99 . 1 . 1 15 15 ASN HB3 H 1 2.937 0.000 . 2 . . . . A 15 ASN HB3 . 30961 1 100 . 1 . 1 15 15 ASN HD21 H 1 7.994 0.000 . 2 . . . . A 15 ASN HD21 . 30961 1 101 . 1 . 1 15 15 ASN HD22 H 1 7.248 0.000 . 2 . . . . A 15 ASN HD22 . 30961 1 102 . 1 . 1 15 15 ASN ND2 N 15 114.273 0.000 . 1 . . . . A 15 ASN ND2 . 30961 1 103 . 1 . 1 16 16 LYS H H 1 8.153 0.002 . 1 . . . . A 16 LYS H . 30961 1 104 . 1 . 1 16 16 LYS HA H 1 4.634 0.000 . 1 . . . . A 16 LYS HA . 30961 1 105 . 1 . 1 16 16 LYS HB2 H 1 2.362 0.000 . 2 . . . . A 16 LYS HB2 . 30961 1 106 . 1 . 1 16 16 LYS HB3 H 1 1.604 0.000 . 2 . . . . A 16 LYS HB3 . 30961 1 107 . 1 . 1 16 16 LYS HG2 H 1 1.475 0.000 . 2 . . . . A 16 LYS HG2 . 30961 1 108 . 1 . 1 16 16 LYS HG3 H 1 1.383 0.000 . 2 . . . . A 16 LYS HG3 . 30961 1 109 . 1 . 1 16 16 LYS HD2 H 1 1.630 0.000 . 2 . . . . A 16 LYS HD2 . 30961 1 110 . 1 . 1 16 16 LYS HD3 H 1 1.630 0.000 . 2 . . . . A 16 LYS HD3 . 30961 1 111 . 1 . 1 16 16 LYS HE2 H 1 2.950 0.000 . 2 . . . . A 16 LYS HE2 . 30961 1 112 . 1 . 1 16 16 LYS HE3 H 1 2.950 0.000 . 2 . . . . A 16 LYS HE3 . 30961 1 113 . 1 . 1 16 16 LYS HZ1 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ1 . 30961 1 114 . 1 . 1 16 16 LYS HZ2 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ2 . 30961 1 115 . 1 . 1 16 16 LYS HZ3 H 1 7.536 0.000 . 1 . . . . A 16 LYS HZ3 . 30961 1 116 . 1 . 1 16 16 LYS N N 15 127.913 0.000 . 1 . . . . A 16 LYS N . 30961 1 117 . 1 . 1 17 17 CYS H H 1 8.733 0.000 . 1 . . . . A 17 CYS H . 30961 1 118 . 1 . 1 17 17 CYS HA H 1 5.018 0.000 . 1 . . . . A 17 CYS HA . 30961 1 119 . 1 . 1 17 17 CYS HB2 H 1 3.087 0.003 . 2 . . . . A 17 CYS HB2 . 30961 1 120 . 1 . 1 17 17 CYS HB3 H 1 3.087 0.003 . 2 . . . . A 17 CYS HB3 . 30961 1 121 . 1 . 1 17 17 CYS CB C 13 47.860 0.000 . 1 . . . . A 17 CYS CB . 30961 1 122 . 1 . 1 17 17 CYS N N 15 120.208 0.000 . 1 . . . . A 17 CYS N . 30961 1 123 . 1 . 1 18 18 CYS H H 1 9.717 0.001 . 1 . . . . A 18 CYS H . 30961 1 124 . 1 . 1 18 18 CYS HA H 1 4.542 0.002 . 1 . . . . A 18 CYS HA . 30961 1 125 . 1 . 1 18 18 CYS HB2 H 1 3.472 0.000 . 2 . . . . A 18 CYS HB2 . 30961 1 126 . 1 . 1 18 18 CYS HB3 H 1 2.610 0.000 . 2 . . . . A 18 CYS HB3 . 30961 1 127 . 1 . 1 18 18 CYS CA C 13 52.774 0.000 . 1 . . . . A 18 CYS CA . 30961 1 128 . 1 . 1 18 18 CYS N N 15 121.992 0.000 . 1 . . . . A 18 CYS N . 30961 1 129 . 1 . 1 19 19 GLU H H 1 8.521 0.000 . 1 . . . . A 19 GLU H . 30961 1 130 . 1 . 1 19 19 GLU HA H 1 4.068 0.002 . 1 . . . . A 19 GLU HA . 30961 1 131 . 1 . 1 19 19 GLU HB2 H 1 2.064 0.004 . 2 . . . . A 19 GLU HB2 . 30961 1 132 . 1 . 1 19 19 GLU HB3 H 1 1.996 0.003 . 2 . . . . A 19 GLU HB3 . 30961 1 133 . 1 . 1 19 19 GLU HG2 H 1 2.491 0.000 . 2 . . . . A 19 GLU HG2 . 30961 1 134 . 1 . 1 19 19 GLU HG3 H 1 2.491 0.000 . 2 . . . . A 19 GLU HG3 . 30961 1 135 . 1 . 1 19 19 GLU CA C 13 55.731 0.000 . 1 . . . . A 19 GLU CA . 30961 1 136 . 1 . 1 19 19 GLU CB C 13 25.588 0.003 . 1 . . . . A 19 GLU CB . 30961 1 137 . 1 . 1 19 19 GLU CG C 13 30.411 0.000 . 1 . . . . A 19 GLU CG . 30961 1 138 . 1 . 1 19 19 GLU N N 15 119.876 0.000 . 1 . . . . A 19 GLU N . 30961 1 139 . 1 . 1 20 20 GLY H H 1 8.818 0.000 . 1 . . . . A 20 GLY H . 30961 1 140 . 1 . 1 20 20 GLY HA2 H 1 4.207 0.007 . 2 . . . . A 20 GLY HA2 . 30961 1 141 . 1 . 1 20 20 GLY HA3 H 1 3.522 0.004 . 2 . . . . A 20 GLY HA3 . 30961 1 142 . 1 . 1 20 20 GLY CA C 13 42.217 0.035 . 1 . . . . A 20 GLY CA . 30961 1 143 . 1 . 1 20 20 GLY N N 15 113.934 0.000 . 1 . . . . A 20 GLY N . 30961 1 144 . 1 . 1 21 21 TYR H H 1 7.758 0.000 . 1 . . . . A 21 TYR H . 30961 1 145 . 1 . 1 21 21 TYR HA H 1 5.119 0.000 . 1 . . . . A 21 TYR HA . 30961 1 146 . 1 . 1 21 21 TYR HB2 H 1 3.113 0.000 . 2 . . . . A 21 TYR HB2 . 30961 1 147 . 1 . 1 21 21 TYR HB3 H 1 2.888 0.000 . 2 . . . . A 21 TYR HB3 . 30961 1 148 . 1 . 1 21 21 TYR HD1 H 1 6.688 0.000 . 1 . . . . A 21 TYR HD1 . 30961 1 149 . 1 . 1 21 21 TYR HD2 H 1 6.688 0.000 . 1 . . . . A 21 TYR HD2 . 30961 1 150 . 1 . 1 21 21 TYR HE1 H 1 6.494 0.000 . 1 . . . . A 21 TYR HE1 . 30961 1 151 . 1 . 1 21 21 TYR HE2 H 1 6.494 0.000 . 1 . . . . A 21 TYR HE2 . 30961 1 152 . 1 . 1 21 21 TYR N N 15 117.649 0.000 . 1 . . . . A 21 TYR N . 30961 1 153 . 1 . 1 22 22 VAL H H 1 9.335 0.000 . 1 . . . . A 22 VAL H . 30961 1 154 . 1 . 1 22 22 VAL HA H 1 4.400 0.000 . 1 . . . . A 22 VAL HA . 30961 1 155 . 1 . 1 22 22 VAL HB H 1 1.591 0.000 . 1 . . . . A 22 VAL HB . 30961 1 156 . 1 . 1 22 22 VAL HG11 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG11 . 30961 1 157 . 1 . 1 22 22 VAL HG12 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG12 . 30961 1 158 . 1 . 1 22 22 VAL HG13 H 1 0.838 0.001 . 2 . . . . A 22 VAL HG13 . 30961 1 159 . 1 . 1 22 22 VAL HG21 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG21 . 30961 1 160 . 1 . 1 22 22 VAL HG22 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG22 . 30961 1 161 . 1 . 1 22 22 VAL HG23 H 1 0.571 0.001 . 2 . . . . A 22 VAL HG23 . 30961 1 162 . 1 . 1 22 22 VAL CG1 C 13 18.767 0.000 . 1 . . . . A 22 VAL CG1 . 30961 1 163 . 1 . 1 22 22 VAL CG2 C 13 15.365 0.000 . 1 . . . . A 22 VAL CG2 . 30961 1 164 . 1 . 1 22 22 VAL N N 15 114.877 0.000 . 1 . . . . A 22 VAL N . 30961 1 165 . 1 . 1 23 23 CYS H H 1 8.537 0.000 . 1 . . . . A 23 CYS H . 30961 1 166 . 1 . 1 23 23 CYS HA H 1 4.577 0.000 . 1 . . . . A 23 CYS HA . 30961 1 167 . 1 . 1 23 23 CYS HB2 H 1 2.915 0.000 . 2 . . . . A 23 CYS HB2 . 30961 1 168 . 1 . 1 23 23 CYS HB3 H 1 2.746 0.000 . 2 . . . . A 23 CYS HB3 . 30961 1 169 . 1 . 1 23 23 CYS N N 15 123.246 0.000 . 1 . . . . A 23 CYS N . 30961 1 170 . 1 . 1 24 24 HIS H H 1 8.690 0.000 . 1 . . . . A 24 HIS H . 30961 1 171 . 1 . 1 24 24 HIS HA H 1 5.022 0.000 . 1 . . . . A 24 HIS HA . 30961 1 172 . 1 . 1 24 24 HIS HB2 H 1 3.457 0.000 . 2 . . . . A 24 HIS HB2 . 30961 1 173 . 1 . 1 24 24 HIS HB3 H 1 2.927 0.000 . 2 . . . . A 24 HIS HB3 . 30961 1 174 . 1 . 1 24 24 HIS HD2 H 1 7.248 0.000 . 1 . . . . A 24 HIS HD2 . 30961 1 175 . 1 . 1 24 24 HIS HE1 H 1 8.715 0.000 . 1 . . . . A 24 HIS HE1 . 30961 1 176 . 1 . 1 24 24 HIS CB C 13 28.494 0.021 . 1 . . . . A 24 HIS CB . 30961 1 177 . 1 . 1 24 24 HIS N N 15 123.905 0.000 . 1 . . . . A 24 HIS N . 30961 1 178 . 1 . 1 25 25 TRP H H 1 8.223 0.001 . 1 . . . . A 25 TRP H . 30961 1 179 . 1 . 1 25 25 TRP HA H 1 4.039 0.002 . 1 . . . . A 25 TRP HA . 30961 1 180 . 1 . 1 25 25 TRP HB2 H 1 3.270 0.002 . 2 . . . . A 25 TRP HB2 . 30961 1 181 . 1 . 1 25 25 TRP HB3 H 1 3.147 0.003 . 2 . . . . A 25 TRP HB3 . 30961 1 182 . 1 . 1 25 25 TRP HD1 H 1 7.379 0.000 . 1 . . . . A 25 TRP HD1 . 30961 1 183 . 1 . 1 25 25 TRP HE1 H 1 10.143 0.001 . 1 . . . . A 25 TRP HE1 . 30961 1 184 . 1 . 1 25 25 TRP HE3 H 1 7.594 0.002 . 1 . . . . A 25 TRP HE3 . 30961 1 185 . 1 . 1 25 25 TRP HZ2 H 1 7.460 0.002 . 1 . . . . A 25 TRP HZ2 . 30961 1 186 . 1 . 1 25 25 TRP HZ3 H 1 7.174 0.004 . 1 . . . . A 25 TRP HZ3 . 30961 1 187 . 1 . 1 25 25 TRP HH2 H 1 7.246 0.001 . 1 . . . . A 25 TRP HH2 . 30961 1 188 . 1 . 1 25 25 TRP CA C 13 57.737 0.000 . 1 . . . . A 25 TRP CA . 30961 1 189 . 1 . 1 25 25 TRP CB C 13 26.608 0.000 . 1 . . . . A 25 TRP CB . 30961 1 190 . 1 . 1 25 25 TRP N N 15 120.609 0.000 . 1 . . . . A 25 TRP N . 30961 1 191 . 1 . 1 25 25 TRP NE1 N 15 129.282 0.000 . 1 . . . . A 25 TRP NE1 . 30961 1 192 . 1 . 1 26 26 LYS H H 1 8.165 0.003 . 1 . . . . A 26 LYS H . 30961 1 193 . 1 . 1 26 26 LYS HA H 1 3.759 0.003 . 1 . . . . A 26 LYS HA . 30961 1 194 . 1 . 1 26 26 LYS HB2 H 1 1.393 0.000 . 2 . . . . A 26 LYS HB2 . 30961 1 195 . 1 . 1 26 26 LYS HB3 H 1 1.393 0.000 . 2 . . . . A 26 LYS HB3 . 30961 1 196 . 1 . 1 26 26 LYS HG2 H 1 0.967 0.000 . 2 . . . . A 26 LYS HG2 . 30961 1 197 . 1 . 1 26 26 LYS HG3 H 1 0.812 0.000 . 2 . . . . A 26 LYS HG3 . 30961 1 198 . 1 . 1 26 26 LYS HD2 H 1 1.493 0.000 . 2 . . . . A 26 LYS HD2 . 30961 1 199 . 1 . 1 26 26 LYS HD3 H 1 1.493 0.000 . 2 . . . . A 26 LYS HD3 . 30961 1 200 . 1 . 1 26 26 LYS HE2 H 1 2.875 0.000 . 2 . . . . A 26 LYS HE2 . 30961 1 201 . 1 . 1 26 26 LYS HE3 H 1 2.875 0.000 . 2 . . . . A 26 LYS HE3 . 30961 1 202 . 1 . 1 26 26 LYS HZ1 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ1 . 30961 1 203 . 1 . 1 26 26 LYS HZ2 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ2 . 30961 1 204 . 1 . 1 26 26 LYS HZ3 H 1 7.538 0.000 . 1 . . . . A 26 LYS HZ3 . 30961 1 205 . 1 . 1 26 26 LYS CA C 13 55.731 0.000 . 1 . . . . A 26 LYS CA . 30961 1 206 . 1 . 1 26 26 LYS N N 15 116.109 0.000 . 1 . . . . A 26 LYS N . 30961 1 207 . 1 . 1 27 27 TYR H H 1 7.047 0.001 . 1 . . . . A 27 TYR H . 30961 1 208 . 1 . 1 27 27 TYR HA H 1 4.441 0.001 . 1 . . . . A 27 TYR HA . 30961 1 209 . 1 . 1 27 27 TYR HB2 H 1 2.276 0.000 . 2 . . . . A 27 TYR HB2 . 30961 1 210 . 1 . 1 27 27 TYR HB3 H 1 2.517 0.000 . 2 . . . . A 27 TYR HB3 . 30961 1 211 . 1 . 1 27 27 TYR HD1 H 1 7.198 0.000 . 1 . . . . A 27 TYR HD1 . 30961 1 212 . 1 . 1 27 27 TYR HD2 H 1 7.198 0.000 . 1 . . . . A 27 TYR HD2 . 30961 1 213 . 1 . 1 27 27 TYR HE1 H 1 6.777 0.000 . 1 . . . . A 27 TYR HE1 . 30961 1 214 . 1 . 1 27 27 TYR HE2 H 1 6.777 0.000 . 1 . . . . A 27 TYR HE2 . 30961 1 215 . 1 . 1 27 27 TYR N N 15 114.691 0.000 . 1 . . . . A 27 TYR N . 30961 1 216 . 1 . 1 28 28 PRO HA H 1 4.520 0.002 . 1 . . . . A 28 PRO HA . 30961 1 217 . 1 . 1 28 28 PRO HB2 H 1 2.448 0.001 . 2 . . . . A 28 PRO HB2 . 30961 1 218 . 1 . 1 28 28 PRO HB3 H 1 1.378 0.002 . 2 . . . . A 28 PRO HB3 . 30961 1 219 . 1 . 1 28 28 PRO HG2 H 1 1.897 0.002 . 2 . . . . A 28 PRO HG2 . 30961 1 220 . 1 . 1 28 28 PRO HD2 H 1 3.250 0.002 . 2 . . . . A 28 PRO HD2 . 30961 1 221 . 1 . 1 28 28 PRO HD3 H 1 3.180 0.003 . 2 . . . . A 28 PRO HD3 . 30961 1 222 . 1 . 1 28 28 PRO CG C 13 24.634 0.000 . 1 . . . . A 28 PRO CG . 30961 1 223 . 1 . 1 28 28 PRO CD C 13 46.995 0.008 . 1 . . . . A 28 PRO CD . 30961 1 224 . 1 . 1 29 29 TRP H H 1 9.341 0.001 . 1 . . . . A 29 TRP H . 30961 1 225 . 1 . 1 29 29 TRP HA H 1 5.050 0.000 . 1 . . . . A 29 TRP HA . 30961 1 226 . 1 . 1 29 29 TRP HB2 H 1 2.760 0.000 . 2 . . . . A 29 TRP HB2 . 30961 1 227 . 1 . 1 29 29 TRP HB3 H 1 2.249 0.000 . 2 . . . . A 29 TRP HB3 . 30961 1 228 . 1 . 1 29 29 TRP HD1 H 1 6.236 0.000 . 1 . . . . A 29 TRP HD1 . 30961 1 229 . 1 . 1 29 29 TRP HE1 H 1 9.772 0.001 . 1 . . . . A 29 TRP HE1 . 30961 1 230 . 1 . 1 29 29 TRP HE3 H 1 7.082 0.000 . 1 . . . . A 29 TRP HE3 . 30961 1 231 . 1 . 1 29 29 TRP HZ2 H 1 7.398 0.001 . 1 . . . . A 29 TRP HZ2 . 30961 1 232 . 1 . 1 29 29 TRP HZ3 H 1 6.849 0.000 . 1 . . . . A 29 TRP HZ3 . 30961 1 233 . 1 . 1 29 29 TRP HH2 H 1 7.271 0.000 . 1 . . . . A 29 TRP HH2 . 30961 1 234 . 1 . 1 29 29 TRP N N 15 125.805 0.000 . 1 . . . . A 29 TRP N . 30961 1 235 . 1 . 1 29 29 TRP NE1 N 15 128.462 0.000 . 1 . . . . A 29 TRP NE1 . 30961 1 236 . 1 . 1 30 30 CYS H H 1 8.416 0.001 . 1 . . . . A 30 CYS H . 30961 1 237 . 1 . 1 30 30 CYS HA H 1 4.565 0.000 . 1 . . . . A 30 CYS HA . 30961 1 238 . 1 . 1 30 30 CYS HB2 H 1 2.870 0.000 . 2 . . . . A 30 CYS HB2 . 30961 1 239 . 1 . 1 30 30 CYS HB3 H 1 2.389 0.000 . 2 . . . . A 30 CYS HB3 . 30961 1 240 . 1 . 1 31 31 ARG H H 1 8.362 0.002 . 1 . . . . A 31 ARG H . 30961 1 241 . 1 . 1 31 31 ARG HA H 1 4.528 0.000 . 1 . . . . A 31 ARG HA . 30961 1 242 . 1 . 1 31 31 ARG HB2 H 1 1.675 0.000 . 2 . . . . A 31 ARG HB2 . 30961 1 243 . 1 . 1 31 31 ARG HB3 H 1 1.769 0.001 . 2 . . . . A 31 ARG HB3 . 30961 1 244 . 1 . 1 31 31 ARG HG2 H 1 1.483 0.000 . 2 . . . . A 31 ARG HG2 . 30961 1 245 . 1 . 1 31 31 ARG HG3 H 1 1.483 0.000 . 2 . . . . A 31 ARG HG3 . 30961 1 246 . 1 . 1 31 31 ARG HD2 H 1 2.716 0.000 . 2 . . . . A 31 ARG HD2 . 30961 1 247 . 1 . 1 31 31 ARG HD3 H 1 2.984 0.000 . 2 . . . . A 31 ARG HD3 . 30961 1 248 . 1 . 1 31 31 ARG HE H 1 7.167 0.001 . 1 . . . . A 31 ARG HE . 30961 1 249 . 1 . 1 31 31 ARG CB C 13 30.436 0.000 . 1 . . . . A 31 ARG CB . 30961 1 250 . 1 . 1 31 31 ARG N N 15 122.789 0.000 . 1 . . . . A 31 ARG N . 30961 1 251 . 1 . 1 31 31 ARG NE N 15 125.170 0.000 . 1 . . . . A 31 ARG NE . 30961 1 252 . 1 . 1 32 32 TYR H H 1 7.935 0.001 . 1 . . . . A 32 TYR H . 30961 1 253 . 1 . 1 32 32 TYR HA H 1 4.816 0.000 . 1 . . . . A 32 TYR HA . 30961 1 254 . 1 . 1 32 32 TYR HB2 H 1 3.160 0.000 . 2 . . . . A 32 TYR HB2 . 30961 1 255 . 1 . 1 32 32 TYR HB3 H 1 2.791 0.000 . 2 . . . . A 32 TYR HB3 . 30961 1 256 . 1 . 1 32 32 TYR HD1 H 1 7.103 0.000 . 1 . . . . A 32 TYR HD1 . 30961 1 257 . 1 . 1 32 32 TYR HD2 H 1 7.103 0.000 . 1 . . . . A 32 TYR HD2 . 30961 1 258 . 1 . 1 32 32 TYR HE1 H 1 6.605 0.000 . 1 . . . . A 32 TYR HE1 . 30961 1 259 . 1 . 1 32 32 TYR HE2 H 1 6.605 0.000 . 1 . . . . A 32 TYR HE2 . 30961 1 260 . 1 . 1 32 32 TYR N N 15 120.389 0.000 . 1 . . . . A 32 TYR N . 30961 1 261 . 1 . 1 33 33 ASP H H 1 8.803 0.002 . 1 . . . . A 33 ASP H . 30961 1 262 . 1 . 1 33 33 ASP HA H 1 4.653 0.000 . 1 . . . . A 33 ASP HA . 30961 1 263 . 1 . 1 33 33 ASP HB2 H 1 2.796 0.000 . 2 . . . . A 33 ASP HB2 . 30961 1 264 . 1 . 1 33 33 ASP HB3 H 1 2.639 0.000 . 2 . . . . A 33 ASP HB3 . 30961 1 265 . 1 . 1 33 33 ASP N N 15 122.129 0.000 . 1 . . . . A 33 ASP N . 30961 1 266 . 1 . 1 34 34 LEU H H 1 7.715 0.001 . 1 . . . . A 34 LEU H . 30961 1 267 . 1 . 1 34 34 LEU HA H 1 4.289 0.002 . 1 . . . . A 34 LEU HA . 30961 1 268 . 1 . 1 34 34 LEU HB2 H 1 1.569 0.001 . 2 . . . . A 34 LEU HB2 . 30961 1 269 . 1 . 1 34 34 LEU HB3 H 1 1.569 0.001 . 2 . . . . A 34 LEU HB3 . 30961 1 270 . 1 . 1 34 34 LEU HD11 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD11 . 30961 1 271 . 1 . 1 34 34 LEU HD12 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD12 . 30961 1 272 . 1 . 1 34 34 LEU HD13 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD13 . 30961 1 273 . 1 . 1 34 34 LEU HD21 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD21 . 30961 1 274 . 1 . 1 34 34 LEU HD22 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD22 . 30961 1 275 . 1 . 1 34 34 LEU HD23 H 1 0.888 0.000 . 2 . . . . A 34 LEU HD23 . 30961 1 276 . 1 . 1 34 34 LEU CA C 13 52.778 0.000 . 1 . . . . A 34 LEU CA . 30961 1 277 . 1 . 1 34 34 LEU CB C 13 40.193 0.000 . 1 . . . . A 34 LEU CB . 30961 1 278 . 1 . 1 34 34 LEU N N 15 125.146 0.000 . 1 . . . . A 34 LEU N . 30961 1 stop_ save_