data_25917 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25917 _Entry.Title ; ProTx-II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-12-08 _Entry.Accession_date 2015-12-08 _Entry.Last_release_date 2016-07-05 _Entry.Original_release_date 2016-07-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Christina Schroeder . I. . . 25917 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25917 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cystine knot' . 25917 Peptide . 25917 Spider . 25917 Toxin . 25917 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25917 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 84 25917 '15N chemical shifts' 33 25917 '1H chemical shifts' 218 25917 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 . . 2016-10-19 2015-12-08 update BMRB 'update entry citation' 25917 1 . . 2016-07-05 2015-12-08 original author 'original release' 25917 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N9T 'BMRB Entry Tracking System' 25917 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25917 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27311819 _Citation.Full_citation . _Citation.Title ; Interaction of Tarantula Venom Peptide ProTx-II with Lipid Membranes is a Prerequisite for its Inhibition of Human Voltage-gated Sodium Channel NaV1.7 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 291 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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 17049 _Citation.Page_last 17065 _Citation.Year 2016 _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 Sonia Henriques . T. . . 25917 1 2 Evelyn Deplazes . . . . 25917 1 3 Nicole Lawrence . . . . 25917 1 4 Olivier Chenval . . . . 25917 1 5 Marco Inserra . . . . 25917 1 6 Panumart Thongyoo . . . . 25917 1 7 Alan Marks . E. . . 25917 1 8 Irina Vetter . . . . 25917 1 9 David Craik . J. . . 25917 1 10 Christina Schroeder . I. . . 25917 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25917 _Assembly.ID 1 _Assembly.Name ProTx-II _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 entity 1 $entity A . yes native no no . . . 25917 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25917 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; YCQKWMWTCDSERKCCEGMV CRLWCKKKLW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3839.690 _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 1 TYR . 25917 1 2 2 CYS . 25917 1 3 3 GLN . 25917 1 4 4 LYS . 25917 1 5 5 TRP . 25917 1 6 6 MET . 25917 1 7 7 TRP . 25917 1 8 8 THR . 25917 1 9 9 CYS . 25917 1 10 10 ASP . 25917 1 11 11 SER . 25917 1 12 12 GLU . 25917 1 13 13 ARG . 25917 1 14 14 LYS . 25917 1 15 15 CYS . 25917 1 16 16 CYS . 25917 1 17 17 GLU . 25917 1 18 18 GLY . 25917 1 19 19 MET . 25917 1 20 20 VAL . 25917 1 21 21 CYS . 25917 1 22 22 ARG . 25917 1 23 23 LEU . 25917 1 24 24 TRP . 25917 1 25 25 CYS . 25917 1 26 26 LYS . 25917 1 27 27 LYS . 25917 1 28 28 LYS . 25917 1 29 29 LEU . 25917 1 30 30 TRP . 25917 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 . TYR 1 1 25917 1 . CYS 2 2 25917 1 . GLN 3 3 25917 1 . LYS 4 4 25917 1 . TRP 5 5 25917 1 . MET 6 6 25917 1 . TRP 7 7 25917 1 . THR 8 8 25917 1 . CYS 9 9 25917 1 . ASP 10 10 25917 1 . SER 11 11 25917 1 . GLU 12 12 25917 1 . ARG 13 13 25917 1 . LYS 14 14 25917 1 . CYS 15 15 25917 1 . CYS 16 16 25917 1 . GLU 17 17 25917 1 . GLY 18 18 25917 1 . MET 19 19 25917 1 . VAL 20 20 25917 1 . CYS 21 21 25917 1 . ARG 22 22 25917 1 . LEU 23 23 25917 1 . TRP 24 24 25917 1 . CYS 25 25 25917 1 . LYS 26 26 25917 1 . LYS 27 27 25917 1 . LYS 28 28 25917 1 . LEU 29 29 25917 1 . TRP 30 30 25917 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 25917 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25917 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 25917 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Fmoc solid-phase peptide synthesis' 25917 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25917 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . . 2 . . mg . . . . 25917 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25917 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25917 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25917 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 entity 'natural abundance' . . 1 $entity . . 2 . . mg . . . . 25917 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25917 2 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 25917 _Sample_condition_list.ID 1 _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 pH 3.5 .5 pH 25917 1 pressure 1 . atm 25917 1 temperature 298 . K 25917 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25917 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25917 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25917 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25917 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25917 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25917 2 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25917 _Software.ID 3 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25917 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25917 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25917 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25917 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25917 4 processing 25917 4 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25917 _Software.ID 5 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 25917 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25917 5 'data analysis' 25917 5 'peak picking' 25917 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25917 _NMR_spectrometer.ID 1 _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 25917 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Bruker Avance . 600 . . . 25917 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 25917 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25917 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25917 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25917 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25917 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25917 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25917 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.76 internal direct 0 . . . . . 25917 1 H 1 water protons . . . . ppm 4.76 internal direct 0 . . . . . 25917 1 N 15 water protons . . . . ppm 4.76 internal direct 0 . . . . . 25917 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25917 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25917 1 2 '2D 1H-1H NOESY' . . . 25917 1 3 '2D 1H-15N HSQC' . . . 25917 1 4 '2D 1H-13C HSQC' . . . 25917 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 TYR HA H 1 4.389 0.000 . . . . . A 1 TYR HA . 25917 1 2 . 1 1 1 1 TYR HB2 H 1 3.240 0.000 . . . . . A 1 TYR HB2 . 25917 1 3 . 1 1 1 1 TYR HB3 H 1 3.293 0.002 . . . . . A 1 TYR HB3 . 25917 1 4 . 1 1 1 1 TYR CA C 13 54.341 0.000 . . . . . A 1 TYR CA . 25917 1 5 . 1 1 1 1 TYR CB C 13 35.812 0.000 . . . . . A 1 TYR CB . 25917 1 6 . 1 1 2 2 CYS H H 1 8.171 0.000 . . . . . A 2 CYS H . 25917 1 7 . 1 1 2 2 CYS HA H 1 5.094 0.001 . . . . . A 2 CYS HA . 25917 1 8 . 1 1 2 2 CYS HB2 H 1 2.952 0.000 . . . . . A 2 CYS HB2 . 25917 1 9 . 1 1 2 2 CYS HB3 H 1 3.195 0.000 . . . . . A 2 CYS HB3 . 25917 1 10 . 1 1 2 2 CYS CA C 13 51.805 0.000 . . . . . A 2 CYS CA . 25917 1 11 . 1 1 2 2 CYS CB C 13 40.451 0.019 . . . . . A 2 CYS CB . 25917 1 12 . 1 1 2 2 CYS N N 15 117.668 0.000 . . . . . A 2 CYS N . 25917 1 13 . 1 1 3 3 GLN H H 1 9.221 0.000 . . . . . A 3 GLN H . 25917 1 14 . 1 1 3 3 GLN HA H 1 4.517 0.000 . . . . . A 3 GLN HA . 25917 1 15 . 1 1 3 3 GLN HB2 H 1 2.195 0.000 . . . . . A 3 GLN HB2 . 25917 1 16 . 1 1 3 3 GLN HB3 H 1 2.365 0.000 . . . . . A 3 GLN HB3 . 25917 1 17 . 1 1 3 3 GLN HG2 H 1 2.120 0.095 . . . . . A 3 GLN HG2 . 25917 1 18 . 1 1 3 3 GLN HG3 H 1 2.773 0.000 . . . . . A 3 GLN HG3 . 25917 1 19 . 1 1 3 3 GLN HE21 H 1 7.251 0.000 . . . . . A 3 GLN HE21 . 25917 1 20 . 1 1 3 3 GLN HE22 H 1 8.788 0.000 . . . . . A 3 GLN HE22 . 25917 1 21 . 1 1 3 3 GLN CA C 13 52.011 0.000 . . . . . A 3 GLN CA . 25917 1 22 . 1 1 3 3 GLN CB C 13 28.970 0.000 . . . . . A 3 GLN CB . 25917 1 23 . 1 1 3 3 GLN CG C 13 30.694 1.201 . . . . . A 3 GLN CG . 25917 1 24 . 1 1 3 3 GLN N N 15 117.434 0.000 . . . . . A 3 GLN N . 25917 1 25 . 1 1 3 3 GLN NE2 N 15 112.742 0.023 . . . . . A 3 GLN NE2 . 25917 1 26 . 1 1 4 4 LYS H H 1 5.270 0.000 . . . . . A 4 LYS H . 25917 1 27 . 1 1 4 4 LYS HA H 1 3.708 0.000 . . . . . A 4 LYS HA . 25917 1 28 . 1 1 4 4 LYS HB2 H 1 -0.434 0.000 . . . . . A 4 LYS HB2 . 25917 1 29 . 1 1 4 4 LYS HB3 H 1 1.440 0.000 . . . . . A 4 LYS HB3 . 25917 1 30 . 1 1 4 4 LYS HG2 H 1 0.432 0.000 . . . . . A 4 LYS HG2 . 25917 1 31 . 1 1 4 4 LYS HG3 H 1 0.685 0.000 . . . . . A 4 LYS HG3 . 25917 1 32 . 1 1 4 4 LYS HD2 H 1 1.335 0.009 . . . . . A 4 LYS HD2 . 25917 1 33 . 1 1 4 4 LYS HD3 H 1 1.335 0.009 . . . . . A 4 LYS HD3 . 25917 1 34 . 1 1 4 4 LYS HE2 H 1 2.833 0.005 . . . . . A 4 LYS HE2 . 25917 1 35 . 1 1 4 4 LYS HE3 H 1 2.833 0.005 . . . . . A 4 LYS HE3 . 25917 1 36 . 1 1 4 4 LYS CA C 13 52.506 0.000 . . . . . A 4 LYS CA . 25917 1 37 . 1 1 4 4 LYS CB C 13 29.985 0.033 . . . . . A 4 LYS CB . 25917 1 38 . 1 1 4 4 LYS CG C 13 22.747 0.021 . . . . . A 4 LYS CG . 25917 1 39 . 1 1 4 4 LYS CD C 13 26.263 0.000 . . . . . A 4 LYS CD . 25917 1 40 . 1 1 4 4 LYS CE C 13 39.250 0.000 . . . . . A 4 LYS CE . 25917 1 41 . 1 1 5 5 TRP H H 1 7.941 0.000 . . . . . A 5 TRP H . 25917 1 42 . 1 1 5 5 TRP HA H 1 4.317 0.000 . . . . . A 5 TRP HA . 25917 1 43 . 1 1 5 5 TRP HB2 H 1 3.120 0.000 . . . . . A 5 TRP HB2 . 25917 1 44 . 1 1 5 5 TRP HB3 H 1 3.120 0.000 . . . . . A 5 TRP HB3 . 25917 1 45 . 1 1 5 5 TRP HD1 H 1 7.476 0.000 . . . . . A 5 TRP HD1 . 25917 1 46 . 1 1 5 5 TRP HE1 H 1 10.741 0.000 . . . . . A 5 TRP HE1 . 25917 1 47 . 1 1 5 5 TRP HE3 H 1 7.582 0.000 . . . . . A 5 TRP HE3 . 25917 1 48 . 1 1 5 5 TRP HZ2 H 1 7.550 0.005 . . . . . A 5 TRP HZ2 . 25917 1 49 . 1 1 5 5 TRP HZ3 H 1 7.180 0.002 . . . . . A 5 TRP HZ3 . 25917 1 50 . 1 1 5 5 TRP HH2 H 1 7.287 0.001 . . . . . A 5 TRP HH2 . 25917 1 51 . 1 1 5 5 TRP CA C 13 56.591 0.000 . . . . . A 5 TRP CA . 25917 1 52 . 1 1 5 5 TRP CB C 13 25.632 0.000 . . . . . A 5 TRP CB . 25917 1 53 . 1 1 5 5 TRP N N 15 118.577 0.000 . . . . . A 5 TRP N . 25917 1 54 . 1 1 5 5 TRP NE1 N 15 129.900 0.000 . . . . . A 5 TRP NE1 . 25917 1 55 . 1 1 6 6 MET H H 1 9.139 0.000 . . . . . A 6 MET H . 25917 1 56 . 1 1 6 6 MET HA H 1 3.924 0.000 . . . . . A 6 MET HA . 25917 1 57 . 1 1 6 6 MET HB2 H 1 0.624 0.005 . . . . . A 6 MET HB2 . 25917 1 58 . 1 1 6 6 MET HB3 H 1 1.379 0.004 . . . . . A 6 MET HB3 . 25917 1 59 . 1 1 6 6 MET HG2 H 1 1.775 0.014 . . . . . A 6 MET HG2 . 25917 1 60 . 1 1 6 6 MET HG3 H 1 1.951 0.000 . . . . . A 6 MET HG3 . 25917 1 61 . 1 1 6 6 MET CA C 13 53.883 0.000 . . . . . A 6 MET CA . 25917 1 62 . 1 1 6 6 MET CB C 13 27.846 0.000 . . . . . A 6 MET CB . 25917 1 63 . 1 1 6 6 MET CG C 13 24.596 0.019 . . . . . A 6 MET CG . 25917 1 64 . 1 1 6 6 MET N N 15 118.041 0.000 . . . . . A 6 MET N . 25917 1 65 . 1 1 7 7 TRP H H 1 8.676 0.000 . . . . . A 7 TRP H . 25917 1 66 . 1 1 7 7 TRP HA H 1 5.075 0.000 . . . . . A 7 TRP HA . 25917 1 67 . 1 1 7 7 TRP HB2 H 1 3.468 0.000 . . . . . A 7 TRP HB2 . 25917 1 68 . 1 1 7 7 TRP HB3 H 1 3.619 0.000 . . . . . A 7 TRP HB3 . 25917 1 69 . 1 1 7 7 TRP HD1 H 1 7.123 0.000 . . . . . A 7 TRP HD1 . 25917 1 70 . 1 1 7 7 TRP HE1 H 1 10.239 0.000 . . . . . A 7 TRP HE1 . 25917 1 71 . 1 1 7 7 TRP HE3 H 1 7.768 0.000 . . . . . A 7 TRP HE3 . 25917 1 72 . 1 1 7 7 TRP HZ2 H 1 7.633 0.000 . . . . . A 7 TRP HZ2 . 25917 1 73 . 1 1 7 7 TRP HZ3 H 1 7.253 0.005 . . . . . A 7 TRP HZ3 . 25917 1 74 . 1 1 7 7 TRP HH2 H 1 7.370 0.000 . . . . . A 7 TRP HH2 . 25917 1 75 . 1 1 7 7 TRP CA C 13 53.113 0.000 . . . . . A 7 TRP CA . 25917 1 76 . 1 1 7 7 TRP CB C 13 26.919 0.000 . . . . . A 7 TRP CB . 25917 1 77 . 1 1 7 7 TRP N N 15 121.757 0.000 . . . . . A 7 TRP N . 25917 1 78 . 1 1 7 7 TRP NE1 N 15 128.978 0.000 . . . . . A 7 TRP NE1 . 25917 1 79 . 1 1 8 8 THR H H 1 8.533 0.000 . . . . . A 8 THR H . 25917 1 80 . 1 1 8 8 THR HA H 1 4.576 0.000 . . . . . A 8 THR HA . 25917 1 81 . 1 1 8 8 THR HB H 1 4.317 0.000 . . . . . A 8 THR HB . 25917 1 82 . 1 1 8 8 THR HG21 H 1 1.313 0.000 . . . . . A 8 THR HG21 . 25917 1 83 . 1 1 8 8 THR HG22 H 1 1.313 0.000 . . . . . A 8 THR HG22 . 25917 1 84 . 1 1 8 8 THR HG23 H 1 1.313 0.000 . . . . . A 8 THR HG23 . 25917 1 85 . 1 1 8 8 THR CA C 13 60.134 0.000 . . . . . A 8 THR CA . 25917 1 86 . 1 1 8 8 THR CB C 13 67.139 0.000 . . . . . A 8 THR CB . 25917 1 87 . 1 1 8 8 THR CG2 C 13 19.267 0.000 . . . . . A 8 THR CG2 . 25917 1 88 . 1 1 8 8 THR N N 15 112.611 0.000 . . . . . A 8 THR N . 25917 1 89 . 1 1 9 9 CYS H H 1 7.841 0.000 . . . . . A 9 CYS H . 25917 1 90 . 1 1 9 9 CYS HA H 1 5.198 0.000 . . . . . A 9 CYS HA . 25917 1 91 . 1 1 9 9 CYS HB2 H 1 3.340 0.000 . . . . . A 9 CYS HB2 . 25917 1 92 . 1 1 9 9 CYS HB3 H 1 3.440 0.000 . . . . . A 9 CYS HB3 . 25917 1 93 . 1 1 9 9 CYS CA C 13 50.915 0.000 . . . . . A 9 CYS CA . 25917 1 94 . 1 1 9 9 CYS CB C 13 45.428 0.000 . . . . . A 9 CYS CB . 25917 1 95 . 1 1 9 9 CYS N N 15 116.041 0.000 . . . . . A 9 CYS N . 25917 1 96 . 1 1 10 10 ASP H H 1 8.744 0.000 . . . . . A 10 ASP H . 25917 1 97 . 1 1 10 10 ASP HA H 1 4.433 0.000 . . . . . A 10 ASP HA . 25917 1 98 . 1 1 10 10 ASP HB2 H 1 3.218 0.000 . . . . . A 10 ASP HB2 . 25917 1 99 . 1 1 10 10 ASP HB3 H 1 3.218 0.000 . . . . . A 10 ASP HB3 . 25917 1 100 . 1 1 10 10 ASP CA C 13 51.222 0.000 . . . . . A 10 ASP CA . 25917 1 101 . 1 1 10 10 ASP CB C 13 37.016 0.000 . . . . . A 10 ASP CB . 25917 1 102 . 1 1 10 10 ASP N N 15 118.399 0.000 . . . . . A 10 ASP N . 25917 1 103 . 1 1 11 11 SER H H 1 8.424 0.000 . . . . . A 11 SER H . 25917 1 104 . 1 1 11 11 SER HA H 1 4.124 0.003 . . . . . A 11 SER HA . 25917 1 105 . 1 1 11 11 SER HB2 H 1 3.944 0.000 . . . . . A 11 SER HB2 . 25917 1 106 . 1 1 11 11 SER HB3 H 1 3.944 0.000 . . . . . A 11 SER HB3 . 25917 1 107 . 1 1 11 11 SER CA C 13 59.020 0.000 . . . . . A 11 SER CA . 25917 1 108 . 1 1 11 11 SER CB C 13 60.066 0.000 . . . . . A 11 SER CB . 25917 1 109 . 1 1 11 11 SER N N 15 112.253 0.000 . . . . . A 11 SER N . 25917 1 110 . 1 1 12 12 GLU H H 1 8.239 0.000 . . . . . A 12 GLU H . 25917 1 111 . 1 1 12 12 GLU HA H 1 4.481 0.000 . . . . . A 12 GLU HA . 25917 1 112 . 1 1 12 12 GLU HB2 H 1 2.051 0.000 . . . . . A 12 GLU HB2 . 25917 1 113 . 1 1 12 12 GLU HB3 H 1 2.172 0.000 . . . . . A 12 GLU HB3 . 25917 1 114 . 1 1 12 12 GLU HG2 H 1 2.427 0.000 . . . . . A 12 GLU HG2 . 25917 1 115 . 1 1 12 12 GLU HG3 H 1 2.427 0.000 . . . . . A 12 GLU HG3 . 25917 1 116 . 1 1 12 12 GLU CA C 13 53.836 0.000 . . . . . A 12 GLU CA . 25917 1 117 . 1 1 12 12 GLU CB C 13 26.863 0.002 . . . . . A 12 GLU CB . 25917 1 118 . 1 1 12 12 GLU CG C 13 30.915 0.000 . . . . . A 12 GLU CG . 25917 1 119 . 1 1 12 12 GLU N N 15 124.186 0.000 . . . . . A 12 GLU N . 25917 1 120 . 1 1 13 13 ARG H H 1 8.194 0.000 . . . . . A 13 ARG H . 25917 1 121 . 1 1 13 13 ARG HA H 1 4.557 0.000 . . . . . A 13 ARG HA . 25917 1 122 . 1 1 13 13 ARG HB2 H 1 1.820 0.000 . . . . . A 13 ARG HB2 . 25917 1 123 . 1 1 13 13 ARG HB3 H 1 1.820 0.000 . . . . . A 13 ARG HB3 . 25917 1 124 . 1 1 13 13 ARG HG2 H 1 1.440 0.000 . . . . . A 13 ARG HG2 . 25917 1 125 . 1 1 13 13 ARG HG3 H 1 1.636 0.000 . . . . . A 13 ARG HG3 . 25917 1 126 . 1 1 13 13 ARG HD2 H 1 3.071 0.000 . . . . . A 13 ARG HD2 . 25917 1 127 . 1 1 13 13 ARG HD3 H 1 3.221 0.000 . . . . . A 13 ARG HD3 . 25917 1 128 . 1 1 13 13 ARG HE H 1 7.056 0.000 . . . . . A 13 ARG HE . 25917 1 129 . 1 1 13 13 ARG CA C 13 51.992 0.000 . . . . . A 13 ARG CA . 25917 1 130 . 1 1 13 13 ARG CB C 13 26.776 0.000 . . . . . A 13 ARG CB . 25917 1 131 . 1 1 13 13 ARG CG C 13 24.115 0.024 . . . . . A 13 ARG CG . 25917 1 132 . 1 1 13 13 ARG CD C 13 41.008 0.026 . . . . . A 13 ARG CD . 25917 1 133 . 1 1 13 13 ARG N N 15 116.195 0.000 . . . . . A 13 ARG N . 25917 1 134 . 1 1 14 14 LYS H H 1 7.969 0.000 . . . . . A 14 LYS H . 25917 1 135 . 1 1 14 14 LYS HA H 1 4.405 0.000 . . . . . A 14 LYS HA . 25917 1 136 . 1 1 14 14 LYS HB2 H 1 1.773 0.000 . . . . . A 14 LYS HB2 . 25917 1 137 . 1 1 14 14 LYS HB3 H 1 1.923 0.000 . . . . . A 14 LYS HB3 . 25917 1 138 . 1 1 14 14 LYS HG2 H 1 1.475 0.008 . . . . . A 14 LYS HG2 . 25917 1 139 . 1 1 14 14 LYS HG3 H 1 1.706 0.005 . . . . . A 14 LYS HG3 . 25917 1 140 . 1 1 14 14 LYS HD2 H 1 3.087 0.004 . . . . . A 14 LYS HD2 . 25917 1 141 . 1 1 14 14 LYS HD3 H 1 3.087 0.004 . . . . . A 14 LYS HD3 . 25917 1 142 . 1 1 14 14 LYS HE2 H 1 3.082 0.000 . . . . . A 14 LYS HE2 . 25917 1 143 . 1 1 14 14 LYS HE3 H 1 3.082 0.000 . . . . . A 14 LYS HE3 . 25917 1 144 . 1 1 14 14 LYS HZ1 H 1 7.549 0.000 . . . . . A 14 LYS HZ1 . 25917 1 145 . 1 1 14 14 LYS HZ2 H 1 7.549 0.000 . . . . . A 14 LYS HZ2 . 25917 1 146 . 1 1 14 14 LYS HZ3 H 1 7.549 0.000 . . . . . A 14 LYS HZ3 . 25917 1 147 . 1 1 14 14 LYS CA C 13 53.159 0.000 . . . . . A 14 LYS CA . 25917 1 148 . 1 1 14 14 LYS CB C 13 31.014 0.020 . . . . . A 14 LYS CB . 25917 1 149 . 1 1 14 14 LYS CG C 13 26.469 0.001 . . . . . A 14 LYS CG . 25917 1 150 . 1 1 14 14 LYS CE C 13 39.385 0.000 . . . . . A 14 LYS CE . 25917 1 151 . 1 1 14 14 LYS N N 15 121.150 0.000 . . . . . A 14 LYS N . 25917 1 152 . 1 1 15 15 CYS H H 1 9.162 0.000 . . . . . A 15 CYS H . 25917 1 153 . 1 1 15 15 CYS HA H 1 4.937 0.001 . . . . . A 15 CYS HA . 25917 1 154 . 1 1 15 15 CYS HB2 H 1 2.534 0.000 . . . . . A 15 CYS HB2 . 25917 1 155 . 1 1 15 15 CYS HB3 H 1 3.013 0.007 . . . . . A 15 CYS HB3 . 25917 1 156 . 1 1 15 15 CYS CA C 13 53.093 0.000 . . . . . A 15 CYS CA . 25917 1 157 . 1 1 15 15 CYS CB C 13 38.004 0.000 . . . . . A 15 CYS CB . 25917 1 158 . 1 1 15 15 CYS N N 15 119.435 0.000 . . . . . A 15 CYS N . 25917 1 159 . 1 1 16 16 CYS H H 1 9.123 0.000 . . . . . A 16 CYS H . 25917 1 160 . 1 1 16 16 CYS HA H 1 4.555 0.000 . . . . . A 16 CYS HA . 25917 1 161 . 1 1 16 16 CYS HB2 H 1 2.393 0.000 . . . . . A 16 CYS HB2 . 25917 1 162 . 1 1 16 16 CYS HB3 H 1 3.376 0.002 . . . . . A 16 CYS HB3 . 25917 1 163 . 1 1 16 16 CYS CA C 13 51.362 0.000 . . . . . A 16 CYS CA . 25917 1 164 . 1 1 16 16 CYS CB C 13 37.233 0.070 . . . . . A 16 CYS CB . 25917 1 165 . 1 1 16 16 CYS N N 15 120.864 0.000 . . . . . A 16 CYS N . 25917 1 166 . 1 1 17 17 GLU H H 1 8.305 0.000 . . . . . A 17 GLU H . 25917 1 167 . 1 1 17 17 GLU HA H 1 4.083 0.000 . . . . . A 17 GLU HA . 25917 1 168 . 1 1 17 17 GLU HB2 H 1 2.025 0.000 . . . . . A 17 GLU HB2 . 25917 1 169 . 1 1 17 17 GLU HB3 H 1 2.082 0.000 . . . . . A 17 GLU HB3 . 25917 1 170 . 1 1 17 17 GLU HG2 H 1 2.432 0.000 . . . . . A 17 GLU HG2 . 25917 1 171 . 1 1 17 17 GLU HG3 H 1 2.432 0.000 . . . . . A 17 GLU HG3 . 25917 1 172 . 1 1 17 17 GLU CA C 13 54.840 0.000 . . . . . A 17 GLU CA . 25917 1 173 . 1 1 17 17 GLU CB C 13 25.898 0.042 . . . . . A 17 GLU CB . 25917 1 174 . 1 1 17 17 GLU CG C 13 31.093 0.000 . . . . . A 17 GLU CG . 25917 1 175 . 1 1 17 17 GLU N N 15 118.077 0.000 . . . . . A 17 GLU N . 25917 1 176 . 1 1 18 18 GLY H H 1 8.861 0.000 . . . . . A 18 GLY H . 25917 1 177 . 1 1 18 18 GLY HA2 H 1 4.298 0.000 . . . . . A 18 GLY HA2 . 25917 1 178 . 1 1 18 18 GLY HA3 H 1 3.706 0.000 . . . . . A 18 GLY HA3 . 25917 1 179 . 1 1 18 18 GLY CA C 13 42.012 0.000 . . . . . A 18 GLY CA . 25917 1 180 . 1 1 18 18 GLY N N 15 111.182 0.000 . . . . . A 18 GLY N . 25917 1 181 . 1 1 19 19 MET H H 1 7.528 0.000 . . . . . A 19 MET H . 25917 1 182 . 1 1 19 19 MET HA H 1 5.097 0.000 . . . . . A 19 MET HA . 25917 1 183 . 1 1 19 19 MET HB2 H 1 1.925 0.000 . . . . . A 19 MET HB2 . 25917 1 184 . 1 1 19 19 MET HB3 H 1 2.174 0.007 . . . . . A 19 MET HB3 . 25917 1 185 . 1 1 19 19 MET HG2 H 1 2.368 0.006 . . . . . A 19 MET HG2 . 25917 1 186 . 1 1 19 19 MET HG3 H 1 2.368 0.006 . . . . . A 19 MET HG3 . 25917 1 187 . 1 1 19 19 MET CA C 13 51.128 0.000 . . . . . A 19 MET CA . 25917 1 188 . 1 1 19 19 MET CB C 13 34.904 0.014 . . . . . A 19 MET CB . 25917 1 189 . 1 1 19 19 MET CG C 13 30.485 0.000 . . . . . A 19 MET CG . 25917 1 190 . 1 1 19 19 MET N N 15 117.827 0.000 . . . . . A 19 MET N . 25917 1 191 . 1 1 20 20 VAL H H 1 9.110 0.000 . . . . . A 20 VAL H . 25917 1 192 . 1 1 20 20 VAL HA H 1 4.473 0.000 . . . . . A 20 VAL HA . 25917 1 193 . 1 1 20 20 VAL HB H 1 1.939 0.000 . . . . . A 20 VAL HB . 25917 1 194 . 1 1 20 20 VAL HG11 H 1 0.856 0.000 . . . . . A 20 VAL HG11 . 25917 1 195 . 1 1 20 20 VAL HG12 H 1 0.856 0.000 . . . . . A 20 VAL HG12 . 25917 1 196 . 1 1 20 20 VAL HG13 H 1 0.856 0.000 . . . . . A 20 VAL HG13 . 25917 1 197 . 1 1 20 20 VAL HG21 H 1 0.856 0.000 . . . . . A 20 VAL HG21 . 25917 1 198 . 1 1 20 20 VAL HG22 H 1 0.856 0.000 . . . . . A 20 VAL HG22 . 25917 1 199 . 1 1 20 20 VAL HG23 H 1 0.856 0.000 . . . . . A 20 VAL HG23 . 25917 1 200 . 1 1 20 20 VAL CA C 13 56.451 0.000 . . . . . A 20 VAL CA . 25917 1 201 . 1 1 20 20 VAL CB C 13 32.117 0.000 . . . . . A 20 VAL CB . 25917 1 202 . 1 1 20 20 VAL CG1 C 13 18.088 0.000 . . . . . A 20 VAL CG1 . 25917 1 203 . 1 1 20 20 VAL N N 15 116.719 0.000 . . . . . A 20 VAL N . 25917 1 204 . 1 1 21 21 CYS H H 1 8.943 0.000 . . . . . A 21 CYS H . 25917 1 205 . 1 1 21 21 CYS HA H 1 4.808 0.000 . . . . . A 21 CYS HA . 25917 1 206 . 1 1 21 21 CYS HB2 H 1 2.854 0.000 . . . . . A 21 CYS HB2 . 25917 1 207 . 1 1 21 21 CYS HB3 H 1 3.337 0.000 . . . . . A 21 CYS HB3 . 25917 1 208 . 1 1 21 21 CYS CA C 13 52.509 0.000 . . . . . A 21 CYS CA . 25917 1 209 . 1 1 21 21 CYS CB C 13 37.078 0.028 . . . . . A 21 CYS CB . 25917 1 210 . 1 1 21 21 CYS N N 15 122.699 0.000 . . . . . A 21 CYS N . 25917 1 211 . 1 1 22 22 ARG H H 1 8.248 0.000 . . . . . A 22 ARG H . 25917 1 212 . 1 1 22 22 ARG HA H 1 4.522 0.000 . . . . . A 22 ARG HA . 25917 1 213 . 1 1 22 22 ARG HB2 H 1 1.591 0.000 . . . . . A 22 ARG HB2 . 25917 1 214 . 1 1 22 22 ARG HB3 H 1 1.736 0.000 . . . . . A 22 ARG HB3 . 25917 1 215 . 1 1 22 22 ARG HG2 H 1 1.479 0.000 . . . . . A 22 ARG HG2 . 25917 1 216 . 1 1 22 22 ARG HG3 H 1 1.559 0.002 . . . . . A 22 ARG HG3 . 25917 1 217 . 1 1 22 22 ARG HD2 H 1 3.129 0.000 . . . . . A 22 ARG HD2 . 25917 1 218 . 1 1 22 22 ARG HD3 H 1 3.256 0.000 . . . . . A 22 ARG HD3 . 25917 1 219 . 1 1 22 22 ARG HE H 1 7.243 0.001 . . . . . A 22 ARG HE . 25917 1 220 . 1 1 22 22 ARG CA C 13 52.576 0.000 . . . . . A 22 ARG CA . 25917 1 221 . 1 1 22 22 ARG CB C 13 33.792 6.612 . . . . . A 22 ARG CB . 25917 1 222 . 1 1 22 22 ARG CG C 13 26.398 0.000 . . . . . A 22 ARG CG . 25917 1 223 . 1 1 22 22 ARG N N 15 134.904 0.000 . . . . . A 22 ARG N . 25917 1 224 . 1 1 23 23 LEU H H 1 8.108 0.000 . . . . . A 23 LEU H . 25917 1 225 . 1 1 23 23 LEU HA H 1 3.723 0.005 . . . . . A 23 LEU HA . 25917 1 226 . 1 1 23 23 LEU HB2 H 1 1.027 0.005 . . . . . A 23 LEU HB2 . 25917 1 227 . 1 1 23 23 LEU HB3 H 1 2.153 0.000 . . . . . A 23 LEU HB3 . 25917 1 228 . 1 1 23 23 LEU HG H 1 1.384 0.008 . . . . . A 23 LEU HG . 25917 1 229 . 1 1 23 23 LEU HD11 H 1 0.808 0.000 . . . . . A 23 LEU HD11 . 25917 1 230 . 1 1 23 23 LEU HD12 H 1 0.808 0.000 . . . . . A 23 LEU HD12 . 25917 1 231 . 1 1 23 23 LEU HD13 H 1 0.808 0.000 . . . . . A 23 LEU HD13 . 25917 1 232 . 1 1 23 23 LEU HD21 H 1 0.808 0.000 . . . . . A 23 LEU HD21 . 25917 1 233 . 1 1 23 23 LEU HD22 H 1 0.808 0.000 . . . . . A 23 LEU HD22 . 25917 1 234 . 1 1 23 23 LEU HD23 H 1 0.808 0.000 . . . . . A 23 LEU HD23 . 25917 1 235 . 1 1 23 23 LEU CA C 13 58.762 0.000 . . . . . A 23 LEU CA . 25917 1 236 . 1 1 23 23 LEU CB C 13 37.343 0.019 . . . . . A 23 LEU CB . 25917 1 237 . 1 1 23 23 LEU CG C 13 24.734 0.000 . . . . . A 23 LEU CG . 25917 1 238 . 1 1 23 23 LEU CD1 C 13 20.593 0.000 . . . . . A 23 LEU CD1 . 25917 1 239 . 1 1 23 23 LEU N N 15 123.936 0.000 . . . . . A 23 LEU N . 25917 1 240 . 1 1 24 24 TRP H H 1 8.115 0.000 . . . . . A 24 TRP H . 25917 1 241 . 1 1 24 24 TRP HA H 1 5.319 0.000 . . . . . A 24 TRP HA . 25917 1 242 . 1 1 24 24 TRP HB2 H 1 2.698 0.000 . . . . . A 24 TRP HB2 . 25917 1 243 . 1 1 24 24 TRP HB3 H 1 3.002 0.004 . . . . . A 24 TRP HB3 . 25917 1 244 . 1 1 24 24 TRP HD1 H 1 7.063 0.000 . . . . . A 24 TRP HD1 . 25917 1 245 . 1 1 24 24 TRP HE1 H 1 10.235 0.000 . . . . . A 24 TRP HE1 . 25917 1 246 . 1 1 24 24 TRP HE3 H 1 7.793 0.816 . . . . . A 24 TRP HE3 . 25917 1 247 . 1 1 24 24 TRP HZ2 H 1 7.465 0.000 . . . . . A 24 TRP HZ2 . 25917 1 248 . 1 1 24 24 TRP HZ3 H 1 6.924 0.002 . . . . . A 24 TRP HZ3 . 25917 1 249 . 1 1 24 24 TRP HH2 H 1 7.641 0.010 . . . . . A 24 TRP HH2 . 25917 1 250 . 1 1 24 24 TRP CA C 13 53.633 0.000 . . . . . A 24 TRP CA . 25917 1 251 . 1 1 24 24 TRP CB C 13 29.503 0.028 . . . . . A 24 TRP CB . 25917 1 252 . 1 1 24 24 TRP N N 15 123.699 0.000 . . . . . A 24 TRP N . 25917 1 253 . 1 1 24 24 TRP NE1 N 15 129.418 0.000 . . . . . A 24 TRP NE1 . 25917 1 254 . 1 1 25 25 CYS H H 1 8.671 0.000 . . . . . A 25 CYS H . 25917 1 255 . 1 1 25 25 CYS HA H 1 4.915 0.000 . . . . . A 25 CYS HA . 25917 1 256 . 1 1 25 25 CYS HB2 H 1 3.174 0.006 . . . . . A 25 CYS HB2 . 25917 1 257 . 1 1 25 25 CYS HB3 H 1 3.388 0.004 . . . . . A 25 CYS HB3 . 25917 1 258 . 1 1 25 25 CYS CA C 13 53.656 0.000 . . . . . A 25 CYS CA . 25917 1 259 . 1 1 25 25 CYS CB C 13 37.264 0.030 . . . . . A 25 CYS CB . 25917 1 260 . 1 1 25 25 CYS N N 15 118.684 0.000 . . . . . A 25 CYS N . 25917 1 261 . 1 1 26 26 LYS H H 1 9.316 0.000 . . . . . A 26 LYS H . 25917 1 262 . 1 1 26 26 LYS HA H 1 4.973 0.000 . . . . . A 26 LYS HA . 25917 1 263 . 1 1 26 26 LYS HB2 H 1 1.731 0.000 . . . . . A 26 LYS HB2 . 25917 1 264 . 1 1 26 26 LYS HB3 H 1 2.035 0.000 . . . . . A 26 LYS HB3 . 25917 1 265 . 1 1 26 26 LYS HG2 H 1 1.479 0.000 . . . . . A 26 LYS HG2 . 25917 1 266 . 1 1 26 26 LYS HG3 H 1 1.615 0.000 . . . . . A 26 LYS HG3 . 25917 1 267 . 1 1 26 26 LYS HE2 H 1 2.830 0.001 . . . . . A 26 LYS HE2 . 25917 1 268 . 1 1 26 26 LYS HE3 H 1 2.830 0.001 . . . . . A 26 LYS HE3 . 25917 1 269 . 1 1 26 26 LYS HZ1 H 1 7.610 0.002 . . . . . A 26 LYS HZ1 . 25917 1 270 . 1 1 26 26 LYS HZ2 H 1 7.610 0.002 . . . . . A 26 LYS HZ2 . 25917 1 271 . 1 1 26 26 LYS HZ3 H 1 7.610 0.002 . . . . . A 26 LYS HZ3 . 25917 1 272 . 1 1 26 26 LYS CA C 13 52.104 0.000 . . . . . A 26 LYS CA . 25917 1 273 . 1 1 26 26 LYS CB C 13 32.887 0.014 . . . . . A 26 LYS CB . 25917 1 274 . 1 1 26 26 LYS CG C 13 24.038 0.027 . . . . . A 26 LYS CG . 25917 1 275 . 1 1 26 26 LYS CE C 13 39.115 0.000 . . . . . A 26 LYS CE . 25917 1 276 . 1 1 26 26 LYS N N 15 124.865 0.000 . . . . . A 26 LYS N . 25917 1 277 . 1 1 27 27 LYS H H 1 8.461 0.000 . . . . . A 27 LYS H . 25917 1 278 . 1 1 27 27 LYS HA H 1 4.303 0.000 . . . . . A 27 LYS HA . 25917 1 279 . 1 1 27 27 LYS HB2 H 1 1.629 0.012 . . . . . A 27 LYS HB2 . 25917 1 280 . 1 1 27 27 LYS HB3 H 1 1.768 0.000 . . . . . A 27 LYS HB3 . 25917 1 281 . 1 1 27 27 LYS HG2 H 1 1.161 0.000 . . . . . A 27 LYS HG2 . 25917 1 282 . 1 1 27 27 LYS HG3 H 1 1.161 0.000 . . . . . A 27 LYS HG3 . 25917 1 283 . 1 1 27 27 LYS HE2 H 1 2.825 0.000 . . . . . A 27 LYS HE2 . 25917 1 284 . 1 1 27 27 LYS HE3 H 1 2.825 0.000 . . . . . A 27 LYS HE3 . 25917 1 285 . 1 1 27 27 LYS HZ1 H 1 7.448 0.000 . . . . . A 27 LYS HZ1 . 25917 1 286 . 1 1 27 27 LYS HZ2 H 1 7.448 0.000 . . . . . A 27 LYS HZ2 . 25917 1 287 . 1 1 27 27 LYS HZ3 H 1 7.448 0.000 . . . . . A 27 LYS HZ3 . 25917 1 288 . 1 1 27 27 LYS C C 13 54.469 0.000 . . . . . A 27 LYS C . 25917 1 289 . 1 1 27 27 LYS CB C 13 30.360 0.000 . . . . . A 27 LYS CB . 25917 1 290 . 1 1 27 27 LYS CG C 13 22.775 0.000 . . . . . A 27 LYS CG . 25917 1 291 . 1 1 27 27 LYS CE C 13 39.234 0.000 . . . . . A 27 LYS CE . 25917 1 292 . 1 1 27 27 LYS N N 15 119.792 0.000 . . . . . A 27 LYS N . 25917 1 293 . 1 1 28 28 LYS H H 1 8.157 0.000 . . . . . A 28 LYS H . 25917 1 294 . 1 1 28 28 LYS HA H 1 4.106 0.000 . . . . . A 28 LYS HA . 25917 1 295 . 1 1 28 28 LYS HB2 H 1 1.510 0.000 . . . . . A 28 LYS HB2 . 25917 1 296 . 1 1 28 28 LYS HB3 H 1 1.629 0.000 . . . . . A 28 LYS HB3 . 25917 1 297 . 1 1 28 28 LYS HG2 H 1 1.146 0.000 . . . . . A 28 LYS HG2 . 25917 1 298 . 1 1 28 28 LYS HG3 H 1 1.146 0.000 . . . . . A 28 LYS HG3 . 25917 1 299 . 1 1 28 28 LYS HE2 H 1 2.735 0.001 . . . . . A 28 LYS HE2 . 25917 1 300 . 1 1 28 28 LYS HE3 H 1 2.735 0.001 . . . . . A 28 LYS HE3 . 25917 1 301 . 1 1 28 28 LYS HZ1 H 1 7.443 0.006 . . . . . A 28 LYS HZ1 . 25917 1 302 . 1 1 28 28 LYS HZ2 H 1 7.443 0.006 . . . . . A 28 LYS HZ2 . 25917 1 303 . 1 1 28 28 LYS HZ3 H 1 7.443 0.006 . . . . . A 28 LYS HZ3 . 25917 1 304 . 1 1 28 28 LYS CA C 13 53.883 0.000 . . . . . A 28 LYS CA . 25917 1 305 . 1 1 28 28 LYS CB C 13 30.390 0.013 . . . . . A 28 LYS CB . 25917 1 306 . 1 1 28 28 LYS CG C 13 22.126 0.000 . . . . . A 28 LYS CG . 25917 1 307 . 1 1 28 28 LYS CE C 13 39.088 0.000 . . . . . A 28 LYS CE . 25917 1 308 . 1 1 28 28 LYS N N 15 122.343 0.000 . . . . . A 28 LYS N . 25917 1 309 . 1 1 29 29 LEU H H 1 8.290 0.300 . . . . . A 29 LEU H . 25917 1 310 . 1 1 29 29 LEU HA H 1 4.320 0.000 . . . . . A 29 LEU HA . 25917 1 311 . 1 1 29 29 LEU HB2 H 1 1.721 0.123 . . . . . A 29 LEU HB2 . 25917 1 312 . 1 1 29 29 LEU HB3 H 1 1.650 0.196 . . . . . A 29 LEU HB3 . 25917 1 313 . 1 1 29 29 LEU HG H 1 1.365 0.000 . . . . . A 29 LEU HG . 25917 1 314 . 1 1 29 29 LEU HD11 H 1 0.886 0.005 . . . . . A 29 LEU HD11 . 25917 1 315 . 1 1 29 29 LEU HD12 H 1 0.886 0.005 . . . . . A 29 LEU HD12 . 25917 1 316 . 1 1 29 29 LEU HD13 H 1 0.886 0.005 . . . . . A 29 LEU HD13 . 25917 1 317 . 1 1 29 29 LEU HD21 H 1 0.812 0.007 . . . . . A 29 LEU HD21 . 25917 1 318 . 1 1 29 29 LEU HD22 H 1 0.812 0.007 . . . . . A 29 LEU HD22 . 25917 1 319 . 1 1 29 29 LEU HD23 H 1 0.812 0.007 . . . . . A 29 LEU HD23 . 25917 1 320 . 1 1 29 29 LEU CA C 13 52.134 0.000 . . . . . A 29 LEU CA . 25917 1 321 . 1 1 29 29 LEU CB C 13 26.262 0.080 . . . . . A 29 LEU CB . 25917 1 322 . 1 1 29 29 LEU CD1 C 13 22.047 0.000 . . . . . A 29 LEU CD1 . 25917 1 323 . 1 1 29 29 LEU CD2 C 13 22.047 0.000 . . . . . A 29 LEU CD2 . 25917 1 324 . 1 1 29 29 LEU N N 15 118.006 0.000 . . . . . A 29 LEU N . 25917 1 325 . 1 1 30 30 TRP H H 1 8.009 0.000 . . . . . A 30 TRP H . 25917 1 326 . 1 1 30 30 TRP HA H 1 4.643 0.000 . . . . . A 30 TRP HA . 25917 1 327 . 1 1 30 30 TRP HB2 H 1 3.228 0.000 . . . . . A 30 TRP HB2 . 25917 1 328 . 1 1 30 30 TRP HB3 H 1 3.321 0.002 . . . . . A 30 TRP HB3 . 25917 1 329 . 1 1 30 30 TRP HD1 H 1 7.252 0.000 . . . . . A 30 TRP HD1 . 25917 1 330 . 1 1 30 30 TRP HE1 H 1 10.163 0.000 . . . . . A 30 TRP HE1 . 25917 1 331 . 1 1 30 30 TRP HZ2 H 1 7.494 0.004 . . . . . A 30 TRP HZ2 . 25917 1 332 . 1 1 30 30 TRP CA C 13 53.813 0.000 . . . . . A 30 TRP CA . 25917 1 333 . 1 1 30 30 TRP CB C 13 27.048 0.014 . . . . . A 30 TRP CB . 25917 1 334 . 1 1 30 30 TRP N N 15 121.543 0.000 . . . . . A 30 TRP N . 25917 1 335 . 1 1 30 30 TRP NE1 N 15 129.172 0.000 . . . . . A 30 TRP NE1 . 25917 1 stop_ save_