data_30521 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30521 _Entry.Title ; Solution NMR structure of spider toxin analogue [E17K]ProTx-II ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-25 _Entry.Accession_date 2018-09-25 _Entry.Last_release_date 2018-09-26 _Entry.Original_release_date 2018-09-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30521 stop_ loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Schroeder C. I. . . 30521 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ProTx-II analogue' . 30521 TOXIN . 30521 'peptide-membrane interactions' . 30521 'spider toxin' . 30521 'voltage-sensitive sodium channels' . 30521 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30521 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 86 30521 '15N chemical shifts' 28 30521 '1H chemical shifts' 219 30521 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 . . 2019-07-09 2018-09-25 update BMRB 'update entry citation' 30521 1 . . 2018-12-13 2018-09-25 original author 'original release' 30521 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MK4 . 30521 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30521 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acschembio.8b00989 _Citation.PubMed_ID 30507158 _Citation.Full_citation . _Citation.Title ; Peptide-Membrane Interactions Affect the Inhibitory Potency and Selectivity of Spider Toxins ProTx-II and GpTx-1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 14 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _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 118 _Citation.Page_last 130 _Citation.Year 2019 _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 N. Lawrence N. . . . 30521 1 2 B. Wu B. . . . 30521 1 3 J. Ligutti J. . . . 30521 1 4 O. Cheneval O. . . . 30521 1 5 A. Agwa A. J. . . 30521 1 6 A. Benfield A. H. . . 30521 1 7 K. Biswas K. . . . 30521 1 8 D. Craik D. J. . . 30521 1 9 L. Miranda L. P. . . 30521 1 10 S. Henriques S. T. . . 30521 1 11 C. Schroeder C. I. . . 30521 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30521 _Assembly.ID 1 _Assembly.Name Beta/omega-theraphotoxin-Tp2a _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 entity_1 1 $entity_1 A A yes . . . . . . 30521 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 30521 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30521 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30521 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30521 _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 ; YCQKWMWTCDSERKCCKGMV CRLWCKKKLW ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation E17K _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3839.754 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Beta/omega-TRTX-Tp2a na 30521 1 PT-II na 30521 1 ProTx-II na 30521 1 ProTx2 na 30521 1 Protoxin-2 na 30521 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 30521 1 2 . CYS . 30521 1 3 . GLN . 30521 1 4 . LYS . 30521 1 5 . TRP . 30521 1 6 . MET . 30521 1 7 . TRP . 30521 1 8 . THR . 30521 1 9 . CYS . 30521 1 10 . ASP . 30521 1 11 . SER . 30521 1 12 . GLU . 30521 1 13 . ARG . 30521 1 14 . LYS . 30521 1 15 . CYS . 30521 1 16 . CYS . 30521 1 17 . LYS . 30521 1 18 . GLY . 30521 1 19 . MET . 30521 1 20 . VAL . 30521 1 21 . CYS . 30521 1 22 . ARG . 30521 1 23 . LEU . 30521 1 24 . TRP . 30521 1 25 . CYS . 30521 1 26 . LYS . 30521 1 27 . LYS . 30521 1 28 . LYS . 30521 1 29 . LEU . 30521 1 30 . TRP . 30521 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 30521 1 . CYS 2 2 30521 1 . GLN 3 3 30521 1 . LYS 4 4 30521 1 . TRP 5 5 30521 1 . MET 6 6 30521 1 . TRP 7 7 30521 1 . THR 8 8 30521 1 . CYS 9 9 30521 1 . ASP 10 10 30521 1 . SER 11 11 30521 1 . GLU 12 12 30521 1 . ARG 13 13 30521 1 . LYS 14 14 30521 1 . CYS 15 15 30521 1 . CYS 16 16 30521 1 . LYS 17 17 30521 1 . GLY 18 18 30521 1 . MET 19 19 30521 1 . VAL 20 20 30521 1 . CYS 21 21 30521 1 . ARG 22 22 30521 1 . LEU 23 23 30521 1 . TRP 24 24 30521 1 . CYS 25 25 30521 1 . LYS 26 26 30521 1 . LYS 27 27 30521 1 . LYS 28 28 30521 1 . LEU 29 29 30521 1 . TRP 30 30 30521 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 30521 _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 . 213387 organism . 'Thrixopelma pruriens' 'Peruvian green velvet tarantula' . . Eukaryota Metazoa Thrixopelma pruriens . . . . . . . . . . . . . 30521 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 30521 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30521 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30521 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL [E17K]ProTx-II, 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 [E17K]ProTx-II 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30521 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 30521 _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 'ionic strength' 0 . mM 30521 1 pH 3.5 0.5 pH 30521 1 pressure 1 . Pa 30521 1 temperature 298 . K 30521 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30521 _Sample_condition_list.ID 2 _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 30521 2 pH 3.5 0.5 pH 30521 2 pressure 1 . Pa 30521 2 temperature 298 . K 30521 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30521 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30521 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30521 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30521 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30521 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30521 2 'peak picking' 30521 2 'structure calculation' 30521 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30521 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 30521 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 30521 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 30521 _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 '1D 1H' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 1 3 '2D NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 1 6 'E. COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30521 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 30521 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30521 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 30521 _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 $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 '1D 1H' . . . 30521 1 2 '2D TOCSY' . . . 30521 1 3 '2D NOESY' . . . 30521 1 4 '2D 1H-15N HSQC' . . . 30521 1 5 '2D 1H-13C HSQC' . . . 30521 1 6 'E. COSY' . . . 30521 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.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 TYR HA H 1 4.398 0.002 . . . . . . A 1 TYR HA . 30521 1 2 . 1 1 1 1 TYR HB2 H 1 3.250 0.003 . . . . . . A 1 TYR HB2 . 30521 1 3 . 1 1 1 1 TYR HB3 H 1 3.292 0.001 . . . . . . A 1 TYR HB3 . 30521 1 4 . 1 1 1 1 TYR HD1 H 1 7.253 0.003 . . . . . . A 1 TYR HD1 . 30521 1 5 . 1 1 1 1 TYR HD2 H 1 7.253 0.003 . . . . . . A 1 TYR HD2 . 30521 1 6 . 1 1 1 1 TYR HE1 H 1 7.017 0.003 . . . . . . A 1 TYR HE1 . 30521 1 7 . 1 1 1 1 TYR HE2 H 1 7.017 0.003 . . . . . . A 1 TYR HE2 . 30521 1 8 . 1 1 1 1 TYR CA C 13 56.975 0.000 . . . . . . A 1 TYR CA . 30521 1 9 . 1 1 1 1 TYR CB C 13 38.611 0.000 . . . . . . A 1 TYR CB . 30521 1 10 . 1 1 2 2 CYS H H 1 8.176 0.005 . . . . . . A 2 CYS H . 30521 1 11 . 1 1 2 2 CYS HA H 1 5.104 0.002 . . . . . . A 2 CYS HA . 30521 1 12 . 1 1 2 2 CYS HB2 H 1 2.962 0.001 . . . . . . A 2 CYS HB2 . 30521 1 13 . 1 1 2 2 CYS HB3 H 1 3.206 0.001 . . . . . . A 2 CYS HB3 . 30521 1 14 . 1 1 2 2 CYS CA C 13 53.896 0.000 . . . . . . A 2 CYS CA . 30521 1 15 . 1 1 2 2 CYS CB C 13 43.300 0.000 . . . . . . A 2 CYS CB . 30521 1 16 . 1 1 2 2 CYS N N 15 117.718 0.000 . . . . . . A 2 CYS N . 30521 1 17 . 1 1 3 3 GLN H H 1 9.208 0.002 . . . . . . A 3 GLN H . 30521 1 18 . 1 1 3 3 GLN HA H 1 4.521 0.004 . . . . . . A 3 GLN HA . 30521 1 19 . 1 1 3 3 GLN HB2 H 1 2.197 0.003 . . . . . . A 3 GLN HB2 . 30521 1 20 . 1 1 3 3 GLN HB3 H 1 2.361 0.003 . . . . . . A 3 GLN HB3 . 30521 1 21 . 1 1 3 3 GLN HG2 H 1 2.778 0.004 . . . . . . A 3 GLN HG2 . 30521 1 22 . 1 1 3 3 GLN HG3 H 1 2.089 0.001 . . . . . . A 3 GLN HG3 . 30521 1 23 . 1 1 3 3 GLN HE21 H 1 8.818 0.002 . . . . . . A 3 GLN HE21 . 30521 1 24 . 1 1 3 3 GLN HE22 H 1 7.286 0.003 . . . . . . A 3 GLN HE22 . 30521 1 25 . 1 1 3 3 GLN CA C 13 55.525 0.000 . . . . . . A 3 GLN CA . 30521 1 26 . 1 1 3 3 GLN CB C 13 31.871 0.000 . . . . . . A 3 GLN CB . 30521 1 27 . 1 1 3 3 GLN CG C 13 34.348 0.000 . . . . . . A 3 GLN CG . 30521 1 28 . 1 1 3 3 GLN N N 15 117.649 0.000 . . . . . . A 3 GLN N . 30521 1 29 . 1 1 4 4 LYS H H 1 5.270 0.002 . . . . . . A 4 LYS H . 30521 1 30 . 1 1 4 4 LYS HA H 1 3.716 0.005 . . . . . . A 4 LYS HA . 30521 1 31 . 1 1 4 4 LYS HB2 H 1 1.443 0.003 . . . . . . A 4 LYS HB2 . 30521 1 32 . 1 1 4 4 LYS HB3 H 1 -0.442 0.002 . . . . . . A 4 LYS HB3 . 30521 1 33 . 1 1 4 4 LYS HG2 H 1 0.412 0.003 . . . . . . A 4 LYS HG2 . 30521 1 34 . 1 1 4 4 LYS HG3 H 1 0.693 0.003 . . . . . . A 4 LYS HG3 . 30521 1 35 . 1 1 4 4 LYS HE2 H 1 2.834 0.000 . . . . . . A 4 LYS HE2 . 30521 1 36 . 1 1 4 4 LYS HE3 H 1 2.834 0.000 . . . . . . A 4 LYS HE3 . 30521 1 37 . 1 1 4 4 LYS CA C 13 55.411 0.000 . . . . . . A 4 LYS CA . 30521 1 38 . 1 1 4 4 LYS CB C 13 32.914 0.000 . . . . . . A 4 LYS CB . 30521 1 39 . 1 1 4 4 LYS CG C 13 25.611 0.000 . . . . . . A 4 LYS CG . 30521 1 40 . 1 1 4 4 LYS CE C 13 41.836 0.000 . . . . . . A 4 LYS CE . 30521 1 41 . 1 1 5 5 TRP H H 1 7.942 0.003 . . . . . . A 5 TRP H . 30521 1 42 . 1 1 5 5 TRP HA H 1 4.344 0.003 . . . . . . A 5 TRP HA . 30521 1 43 . 1 1 5 5 TRP HB2 H 1 3.129 0.007 . . . . . . A 5 TRP HB2 . 30521 1 44 . 1 1 5 5 TRP HB3 H 1 3.129 0.007 . . . . . . A 5 TRP HB3 . 30521 1 45 . 1 1 5 5 TRP HD1 H 1 7.483 0.003 . . . . . . A 5 TRP HD1 . 30521 1 46 . 1 1 5 5 TRP HE1 H 1 10.776 0.001 . . . . . . A 5 TRP HE1 . 30521 1 47 . 1 1 5 5 TRP HE3 H 1 7.590 0.000 . . . . . . A 5 TRP HE3 . 30521 1 48 . 1 1 5 5 TRP HZ2 H 1 7.556 0.004 . . . . . . A 5 TRP HZ2 . 30521 1 49 . 1 1 5 5 TRP HZ3 H 1 7.179 0.003 . . . . . . A 5 TRP HZ3 . 30521 1 50 . 1 1 5 5 TRP HH2 H 1 7.286 0.001 . . . . . . A 5 TRP HH2 . 30521 1 51 . 1 1 5 5 TRP CA C 13 59.436 0.000 . . . . . . A 5 TRP CA . 30521 1 52 . 1 1 5 5 TRP CB C 13 28.687 0.000 . . . . . . A 5 TRP CB . 30521 1 53 . 1 1 5 5 TRP N N 15 118.815 0.000 . . . . . . A 5 TRP N . 30521 1 54 . 1 1 6 6 MET H H 1 9.159 0.001 . . . . . . A 6 MET H . 30521 1 55 . 1 1 6 6 MET HA H 1 3.942 0.002 . . . . . . A 6 MET HA . 30521 1 56 . 1 1 6 6 MET HB2 H 1 0.619 0.004 . . . . . . A 6 MET HB2 . 30521 1 57 . 1 1 6 6 MET HB3 H 1 1.392 0.004 . . . . . . A 6 MET HB3 . 30521 1 58 . 1 1 6 6 MET HG2 H 1 1.771 0.004 . . . . . . A 6 MET HG2 . 30521 1 59 . 1 1 6 6 MET HG3 H 1 1.977 0.004 . . . . . . A 6 MET HG3 . 30521 1 60 . 1 1 6 6 MET CA C 13 56.810 0.000 . . . . . . A 6 MET CA . 30521 1 61 . 1 1 6 6 MET CB C 13 30.708 0.000 . . . . . . A 6 MET CB . 30521 1 62 . 1 1 6 6 MET CG C 13 27.416 0.000 . . . . . . A 6 MET CG . 30521 1 63 . 1 1 6 6 MET N N 15 118.218 0.000 . . . . . . A 6 MET N . 30521 1 64 . 1 1 7 7 TRP H H 1 8.689 0.004 . . . . . . A 7 TRP H . 30521 1 65 . 1 1 7 7 TRP HA H 1 5.074 0.002 . . . . . . A 7 TRP HA . 30521 1 66 . 1 1 7 7 TRP HB2 H 1 3.474 0.003 . . . . . . A 7 TRP HB2 . 30521 1 67 . 1 1 7 7 TRP HB3 H 1 3.635 0.005 . . . . . . A 7 TRP HB3 . 30521 1 68 . 1 1 7 7 TRP HD1 H 1 7.131 0.003 . . . . . . A 7 TRP HD1 . 30521 1 69 . 1 1 7 7 TRP HE1 H 1 10.258 0.001 . . . . . . A 7 TRP HE1 . 30521 1 70 . 1 1 7 7 TRP HE3 H 1 7.764 0.001 . . . . . . A 7 TRP HE3 . 30521 1 71 . 1 1 7 7 TRP HZ2 H 1 7.635 0.003 . . . . . . A 7 TRP HZ2 . 30521 1 72 . 1 1 7 7 TRP HZ3 H 1 7.370 0.000 . . . . . . A 7 TRP HZ3 . 30521 1 73 . 1 1 7 7 TRP HH2 H 1 7.369 0.000 . . . . . . A 7 TRP HH2 . 30521 1 74 . 1 1 7 7 TRP CA C 13 56.042 0.000 . . . . . . A 7 TRP CA . 30521 1 75 . 1 1 7 7 TRP CB C 13 29.800 0.000 . . . . . . A 7 TRP CB . 30521 1 76 . 1 1 7 7 TRP N N 15 122.122 0.000 . . . . . . A 7 TRP N . 30521 1 77 . 1 1 8 8 THR H H 1 8.556 0.003 . . . . . . A 8 THR H . 30521 1 78 . 1 1 8 8 THR HA H 1 4.579 0.004 . . . . . . A 8 THR HA . 30521 1 79 . 1 1 8 8 THR HB H 1 4.318 0.002 . . . . . . A 8 THR HB . 30521 1 80 . 1 1 8 8 THR HG21 H 1 1.316 0.001 . . . . . . A 8 THR HG21 . 30521 1 81 . 1 1 8 8 THR HG22 H 1 1.316 0.001 . . . . . . A 8 THR HG22 . 30521 1 82 . 1 1 8 8 THR HG23 H 1 1.316 0.001 . . . . . . A 8 THR HG23 . 30521 1 83 . 1 1 8 8 THR CA C 13 62.952 0.000 . . . . . . A 8 THR CA . 30521 1 84 . 1 1 8 8 THR CB C 13 69.951 0.000 . . . . . . A 8 THR CB . 30521 1 85 . 1 1 8 8 THR CG2 C 13 22.095 0.000 . . . . . . A 8 THR CG2 . 30521 1 86 . 1 1 8 8 THR N N 15 112.824 0.000 . . . . . . A 8 THR N . 30521 1 87 . 1 1 9 9 CYS H H 1 7.853 0.004 . . . . . . A 9 CYS H . 30521 1 88 . 1 1 9 9 CYS HA H 1 5.203 0.003 . . . . . . A 9 CYS HA . 30521 1 89 . 1 1 9 9 CYS HB2 H 1 3.342 0.005 . . . . . . A 9 CYS HB2 . 30521 1 90 . 1 1 9 9 CYS HB3 H 1 3.441 0.004 . . . . . . A 9 CYS HB3 . 30521 1 91 . 1 1 9 9 CYS CA C 13 53.819 0.000 . . . . . . A 9 CYS CA . 30521 1 92 . 1 1 9 9 CYS CB C 13 48.347 0.000 . . . . . . A 9 CYS CB . 30521 1 93 . 1 1 9 9 CYS N N 15 116.212 0.000 . . . . . . A 9 CYS N . 30521 1 94 . 1 1 10 10 ASP H H 1 8.763 0.002 . . . . . . A 10 ASP H . 30521 1 95 . 1 1 10 10 ASP HA H 1 4.445 0.002 . . . . . . A 10 ASP HA . 30521 1 96 . 1 1 10 10 ASP HB2 H 1 3.234 0.004 . . . . . . A 10 ASP HB2 . 30521 1 97 . 1 1 10 10 ASP HB3 H 1 3.234 0.004 . . . . . . A 10 ASP HB3 . 30521 1 98 . 1 1 10 10 ASP CA C 13 53.979 0.000 . . . . . . A 10 ASP CA . 30521 1 99 . 1 1 10 10 ASP CB C 13 39.765 0.000 . . . . . . A 10 ASP CB . 30521 1 100 . 1 1 10 10 ASP N N 15 118.625 0.000 . . . . . . A 10 ASP N . 30521 1 101 . 1 1 11 11 SER H H 1 8.457 0.002 . . . . . . A 11 SER H . 30521 1 102 . 1 1 11 11 SER HA H 1 4.127 0.005 . . . . . . A 11 SER HA . 30521 1 103 . 1 1 11 11 SER HB2 H 1 3.947 0.003 . . . . . . A 11 SER HB2 . 30521 1 104 . 1 1 11 11 SER HB3 H 1 3.947 0.003 . . . . . . A 11 SER HB3 . 30521 1 105 . 1 1 11 11 SER CA C 13 61.794 0.000 . . . . . . A 11 SER CA . 30521 1 106 . 1 1 11 11 SER CB C 13 62.759 0.000 . . . . . . A 11 SER CB . 30521 1 107 . 1 1 11 11 SER N N 15 112.498 0.000 . . . . . . A 11 SER N . 30521 1 108 . 1 1 12 12 GLU H H 1 8.209 0.004 . . . . . . A 12 GLU H . 30521 1 109 . 1 1 12 12 GLU HA H 1 4.493 0.001 . . . . . . A 12 GLU HA . 30521 1 110 . 1 1 12 12 GLU HB2 H 1 2.065 0.002 . . . . . . A 12 GLU HB2 . 30521 1 111 . 1 1 12 12 GLU HB3 H 1 2.173 0.003 . . . . . . A 12 GLU HB3 . 30521 1 112 . 1 1 12 12 GLU HG2 H 1 2.434 0.003 . . . . . . A 12 GLU HG2 . 30521 1 113 . 1 1 12 12 GLU HG3 H 1 2.434 0.003 . . . . . . A 12 GLU HG3 . 30521 1 114 . 1 1 12 12 GLU CA C 13 56.684 0.000 . . . . . . A 12 GLU CA . 30521 1 115 . 1 1 12 12 GLU CB C 13 29.601 0.000 . . . . . . A 12 GLU CB . 30521 1 116 . 1 1 12 12 GLU CG C 13 33.516 0.000 . . . . . . A 12 GLU CG . 30521 1 117 . 1 1 12 12 GLU N N 15 118.069 0.000 . . . . . . A 12 GLU N . 30521 1 118 . 1 1 13 13 ARG H H 1 8.191 0.003 . . . . . . A 13 ARG H . 30521 1 119 . 1 1 13 13 ARG HA H 1 4.561 0.003 . . . . . . A 13 ARG HA . 30521 1 120 . 1 1 13 13 ARG HB2 H 1 1.446 0.004 . . . . . . A 13 ARG HB2 . 30521 1 121 . 1 1 13 13 ARG HB3 H 1 1.819 0.004 . . . . . . A 13 ARG HB3 . 30521 1 122 . 1 1 13 13 ARG HG2 H 1 1.635 0.003 . . . . . . A 13 ARG HG2 . 30521 1 123 . 1 1 13 13 ARG HG3 H 1 1.635 0.003 . . . . . . A 13 ARG HG3 . 30521 1 124 . 1 1 13 13 ARG HD2 H 1 3.088 0.001 . . . . . . A 13 ARG HD2 . 30521 1 125 . 1 1 13 13 ARG HD3 H 1 3.227 0.003 . . . . . . A 13 ARG HD3 . 30521 1 126 . 1 1 13 13 ARG HE H 1 7.048 0.003 . . . . . . A 13 ARG HE . 30521 1 127 . 1 1 13 13 ARG CA C 13 54.845 0.000 . . . . . . A 13 ARG CA . 30521 1 128 . 1 1 13 13 ARG CB C 13 29.531 0.000 . . . . . . A 13 ARG CB . 30521 1 129 . 1 1 13 13 ARG CG C 13 26.902 0.000 . . . . . . A 13 ARG CG . 30521 1 130 . 1 1 13 13 ARG CD C 13 43.751 0.000 . . . . . . A 13 ARG CD . 30521 1 131 . 1 1 13 13 ARG N N 15 124.627 0.000 . . . . . . A 13 ARG N . 30521 1 132 . 1 1 14 14 LYS H H 1 8.001 0.004 . . . . . . A 14 LYS H . 30521 1 133 . 1 1 14 14 LYS HA H 1 4.419 0.003 . . . . . . A 14 LYS HA . 30521 1 134 . 1 1 14 14 LYS HB2 H 1 1.764 0.001 . . . . . . A 14 LYS HB2 . 30521 1 135 . 1 1 14 14 LYS HB3 H 1 1.937 0.003 . . . . . . A 14 LYS HB3 . 30521 1 136 . 1 1 14 14 LYS HG2 H 1 1.474 0.002 . . . . . . A 14 LYS HG2 . 30521 1 137 . 1 1 14 14 LYS HG3 H 1 1.474 0.002 . . . . . . A 14 LYS HG3 . 30521 1 138 . 1 1 14 14 LYS HE2 H 1 3.092 0.000 . . . . . . A 14 LYS HE2 . 30521 1 139 . 1 1 14 14 LYS HE3 H 1 3.092 0.000 . . . . . . A 14 LYS HE3 . 30521 1 140 . 1 1 14 14 LYS CA C 13 55.989 0.000 . . . . . . A 14 LYS CA . 30521 1 141 . 1 1 14 14 LYS CB C 13 33.848 0.000 . . . . . . A 14 LYS CB . 30521 1 142 . 1 1 14 14 LYS CG C 13 25.213 0.000 . . . . . . A 14 LYS CG . 30521 1 143 . 1 1 14 14 LYS CE C 13 42.082 0.000 . . . . . . A 14 LYS CE . 30521 1 144 . 1 1 14 14 LYS N N 15 121.262 0.000 . . . . . . A 14 LYS N . 30521 1 145 . 1 1 15 15 CYS H H 1 9.199 0.003 . . . . . . A 15 CYS H . 30521 1 146 . 1 1 15 15 CYS HA H 1 4.936 0.004 . . . . . . A 15 CYS HA . 30521 1 147 . 1 1 15 15 CYS HB2 H 1 2.535 0.003 . . . . . . A 15 CYS HB2 . 30521 1 148 . 1 1 15 15 CYS HB3 H 1 3.011 0.004 . . . . . . A 15 CYS HB3 . 30521 1 149 . 1 1 15 15 CYS CA C 13 55.903 0.000 . . . . . . A 15 CYS CA . 30521 1 150 . 1 1 15 15 CYS CB C 13 40.719 0.000 . . . . . . A 15 CYS CB . 30521 1 151 . 1 1 15 15 CYS N N 15 119.628 0.000 . . . . . . A 15 CYS N . 30521 1 152 . 1 1 16 16 CYS H H 1 9.119 0.003 . . . . . . A 16 CYS H . 30521 1 153 . 1 1 16 16 CYS HA H 1 4.539 0.002 . . . . . . A 16 CYS HA . 30521 1 154 . 1 1 16 16 CYS HB2 H 1 2.387 0.002 . . . . . . A 16 CYS HB2 . 30521 1 155 . 1 1 16 16 CYS HB3 H 1 3.362 0.004 . . . . . . A 16 CYS HB3 . 30521 1 156 . 1 1 16 16 CYS CA C 13 54.218 0.000 . . . . . . A 16 CYS CA . 30521 1 157 . 1 1 16 16 CYS CB C 13 40.030 0.000 . . . . . . A 16 CYS CB . 30521 1 158 . 1 1 16 16 CYS N N 15 121.227 0.000 . . . . . . A 16 CYS N . 30521 1 159 . 1 1 17 17 LYS H H 1 8.143 0.004 . . . . . . A 17 LYS H . 30521 1 160 . 1 1 17 17 LYS HA H 1 4.063 0.001 . . . . . . A 17 LYS HA . 30521 1 161 . 1 1 17 17 LYS HB2 H 1 1.735 0.003 . . . . . . A 17 LYS HB2 . 30521 1 162 . 1 1 17 17 LYS HB3 H 1 1.835 0.004 . . . . . . A 17 LYS HB3 . 30521 1 163 . 1 1 17 17 LYS HG2 H 1 1.409 0.004 . . . . . . A 17 LYS HG2 . 30521 1 164 . 1 1 17 17 LYS HG3 H 1 1.481 0.005 . . . . . . A 17 LYS HG3 . 30521 1 165 . 1 1 17 17 LYS HE2 H 1 2.988 0.003 . . . . . . A 17 LYS HE2 . 30521 1 166 . 1 1 17 17 LYS HE3 H 1 2.988 0.003 . . . . . . A 17 LYS HE3 . 30521 1 167 . 1 1 17 17 LYS HZ1 H 1 7.541 0.001 . . . . . . A 17 LYS HZ1 . 30521 1 168 . 1 1 17 17 LYS HZ2 H 1 7.541 0.001 . . . . . . A 17 LYS HZ2 . 30521 1 169 . 1 1 17 17 LYS HZ3 H 1 7.541 0.001 . . . . . . A 17 LYS HZ3 . 30521 1 170 . 1 1 17 17 LYS CA C 13 58.232 0.000 . . . . . . A 17 LYS CA . 30521 1 171 . 1 1 17 17 LYS CB C 13 32.719 0.000 . . . . . . A 17 LYS CB . 30521 1 172 . 1 1 17 17 LYS CG C 13 24.676 0.000 . . . . . . A 17 LYS CG . 30521 1 173 . 1 1 17 17 LYS CE C 13 41.839 0.000 . . . . . . A 17 LYS CE . 30521 1 174 . 1 1 17 17 LYS N N 15 119.010 0.000 . . . . . . A 17 LYS N . 30521 1 175 . 1 1 18 18 GLY H H 1 8.890 0.002 . . . . . . A 18 GLY H . 30521 1 176 . 1 1 18 18 GLY HA2 H 1 4.321 0.002 . . . . . . A 18 GLY HA2 . 30521 1 177 . 1 1 18 18 GLY HA3 H 1 3.670 0.003 . . . . . . A 18 GLY HA3 . 30521 1 178 . 1 1 18 18 GLY CA C 13 44.712 0.000 . . . . . . A 18 GLY CA . 30521 1 179 . 1 1 18 18 GLY N N 15 112.011 0.000 . . . . . . A 18 GLY N . 30521 1 180 . 1 1 19 19 MET H H 1 7.524 0.003 . . . . . . A 19 MET H . 30521 1 181 . 1 1 19 19 MET HA H 1 5.105 0.004 . . . . . . A 19 MET HA . 30521 1 182 . 1 1 19 19 MET HB2 H 1 1.933 0.004 . . . . . . A 19 MET HB2 . 30521 1 183 . 1 1 19 19 MET HB3 H 1 2.158 0.006 . . . . . . A 19 MET HB3 . 30521 1 184 . 1 1 19 19 MET HG2 H 1 2.359 0.003 . . . . . . A 19 MET HG2 . 30521 1 185 . 1 1 19 19 MET HG3 H 1 2.167 0.006 . . . . . . A 19 MET HG3 . 30521 1 186 . 1 1 19 19 MET CA C 13 54.511 0.000 . . . . . . A 19 MET CA . 30521 1 187 . 1 1 19 19 MET CB C 13 37.752 0.000 . . . . . . A 19 MET CB . 30521 1 188 . 1 1 19 19 MET CG C 13 33.141 0.000 . . . . . . A 19 MET CG . 30521 1 189 . 1 1 19 19 MET N N 15 118.063 0.000 . . . . . . A 19 MET N . 30521 1 190 . 1 1 20 20 VAL H H 1 9.100 0.002 . . . . . . A 20 VAL H . 30521 1 191 . 1 1 20 20 VAL HA H 1 4.498 0.001 . . . . . . A 20 VAL HA . 30521 1 192 . 1 1 20 20 VAL HB H 1 1.929 0.002 . . . . . . A 20 VAL HB . 30521 1 193 . 1 1 20 20 VAL HG21 H 1 0.840 0.006 . . . . . . A 20 VAL HG21 . 30521 1 194 . 1 1 20 20 VAL HG22 H 1 0.840 0.006 . . . . . . A 20 VAL HG22 . 30521 1 195 . 1 1 20 20 VAL HG23 H 1 0.840 0.006 . . . . . . A 20 VAL HG23 . 30521 1 196 . 1 1 20 20 VAL CA C 13 59.322 0.000 . . . . . . A 20 VAL CA . 30521 1 197 . 1 1 20 20 VAL CB C 13 35.095 0.000 . . . . . . A 20 VAL CB . 30521 1 198 . 1 1 20 20 VAL CG2 C 13 24.929 0.000 . . . . . . A 20 VAL CG2 . 30521 1 199 . 1 1 20 20 VAL N N 15 116.809 0.000 . . . . . . A 20 VAL N . 30521 1 200 . 1 1 21 21 CYS H H 1 8.947 0.002 . . . . . . A 21 CYS H . 30521 1 201 . 1 1 21 21 CYS HA H 1 4.818 0.004 . . . . . . A 21 CYS HA . 30521 1 202 . 1 1 21 21 CYS HB2 H 1 2.845 0.008 . . . . . . A 21 CYS HB2 . 30521 1 203 . 1 1 21 21 CYS HB3 H 1 3.341 0.002 . . . . . . A 21 CYS HB3 . 30521 1 204 . 1 1 21 21 CYS CA C 13 55.357 0.000 . . . . . . A 21 CYS CA . 30521 1 205 . 1 1 21 21 CYS CB C 13 39.988 0.000 . . . . . . A 21 CYS CB . 30521 1 206 . 1 1 21 21 CYS N N 15 122.745 0.000 . . . . . . A 21 CYS N . 30521 1 207 . 1 1 22 22 ARG H H 1 8.248 0.003 . . . . . . A 22 ARG H . 30521 1 208 . 1 1 22 22 ARG HA H 1 4.520 0.002 . . . . . . A 22 ARG HA . 30521 1 209 . 1 1 22 22 ARG HB2 H 1 1.585 0.005 . . . . . . A 22 ARG HB2 . 30521 1 210 . 1 1 22 22 ARG HB3 H 1 1.727 0.005 . . . . . . A 22 ARG HB3 . 30521 1 211 . 1 1 22 22 ARG HG2 H 1 1.471 0.003 . . . . . . A 22 ARG HG2 . 30521 1 212 . 1 1 22 22 ARG HG3 H 1 1.471 0.003 . . . . . . A 22 ARG HG3 . 30521 1 213 . 1 1 22 22 ARG HD2 H 1 3.126 0.003 . . . . . . A 22 ARG HD2 . 30521 1 214 . 1 1 22 22 ARG HD3 H 1 3.268 0.002 . . . . . . A 22 ARG HD3 . 30521 1 215 . 1 1 22 22 ARG HE H 1 7.247 0.003 . . . . . . A 22 ARG HE . 30521 1 216 . 1 1 22 22 ARG CA C 13 54.815 0.000 . . . . . . A 22 ARG CA . 30521 1 217 . 1 1 22 22 ARG CB C 13 30.086 0.000 . . . . . . A 22 ARG CB . 30521 1 218 . 1 1 22 22 ARG CG C 13 26.878 0.000 . . . . . . A 22 ARG CG . 30521 1 219 . 1 1 22 22 ARG CD C 13 43.173 0.000 . . . . . . A 22 ARG CD . 30521 1 220 . 1 1 22 22 ARG N N 15 119.040 0.000 . . . . . . A 22 ARG N . 30521 1 221 . 1 1 23 23 LEU H H 1 8.144 0.003 . . . . . . A 23 LEU H . 30521 1 222 . 1 1 23 23 LEU HA H 1 3.732 0.002 . . . . . . A 23 LEU HA . 30521 1 223 . 1 1 23 23 LEU HB2 H 1 1.044 0.003 . . . . . . A 23 LEU HB2 . 30521 1 224 . 1 1 23 23 LEU HB3 H 1 2.174 0.005 . . . . . . A 23 LEU HB3 . 30521 1 225 . 1 1 23 23 LEU HG H 1 1.406 0.005 . . . . . . A 23 LEU HG . 30521 1 226 . 1 1 23 23 LEU HD11 H 1 0.843 0.002 . . . . . . A 23 LEU HD11 . 30521 1 227 . 1 1 23 23 LEU HD12 H 1 0.843 0.002 . . . . . . A 23 LEU HD12 . 30521 1 228 . 1 1 23 23 LEU HD13 H 1 0.843 0.002 . . . . . . A 23 LEU HD13 . 30521 1 229 . 1 1 23 23 LEU HD21 H 1 0.804 0.003 . . . . . . A 23 LEU HD21 . 30521 1 230 . 1 1 23 23 LEU HD22 H 1 0.804 0.003 . . . . . . A 23 LEU HD22 . 30521 1 231 . 1 1 23 23 LEU HD23 H 1 0.804 0.003 . . . . . . A 23 LEU HD23 . 30521 1 232 . 1 1 23 23 LEU CA C 13 61.608 0.000 . . . . . . A 23 LEU CA . 30521 1 233 . 1 1 23 23 LEU CB C 13 40.264 0.000 . . . . . . A 23 LEU CB . 30521 1 234 . 1 1 23 23 LEU CG C 13 27.573 0.000 . . . . . . A 23 LEU CG . 30521 1 235 . 1 1 23 23 LEU CD1 C 13 24.964 0.000 . . . . . . A 23 LEU CD1 . 30521 1 236 . 1 1 23 23 LEU CD2 C 13 22.817 0.000 . . . . . . A 23 LEU CD2 . 30521 1 237 . 1 1 23 23 LEU N N 15 124.099 0.000 . . . . . . A 23 LEU N . 30521 1 238 . 1 1 24 24 TRP H H 1 8.130 0.005 . . . . . . A 24 TRP H . 30521 1 239 . 1 1 24 24 TRP HA H 1 5.327 0.004 . . . . . . A 24 TRP HA . 30521 1 240 . 1 1 24 24 TRP HB2 H 1 3.016 0.004 . . . . . . A 24 TRP HB2 . 30521 1 241 . 1 1 24 24 TRP HB3 H 1 2.714 0.003 . . . . . . A 24 TRP HB3 . 30521 1 242 . 1 1 24 24 TRP HD1 H 1 7.065 0.002 . . . . . . A 24 TRP HD1 . 30521 1 243 . 1 1 24 24 TRP HE1 H 1 10.258 0.000 . . . . . . A 24 TRP HE1 . 30521 1 244 . 1 1 24 24 TRP HE3 H 1 7.520 0.003 . . . . . . A 24 TRP HE3 . 30521 1 245 . 1 1 24 24 TRP HZ2 H 1 7.462 0.005 . . . . . . A 24 TRP HZ2 . 30521 1 246 . 1 1 24 24 TRP HZ3 H 1 7.179 0.002 . . . . . . A 24 TRP HZ3 . 30521 1 247 . 1 1 24 24 TRP HH2 H 1 7.236 0.000 . . . . . . A 24 TRP HH2 . 30521 1 248 . 1 1 24 24 TRP CA C 13 56.524 0.000 . . . . . . A 24 TRP CA . 30521 1 249 . 1 1 24 24 TRP CB C 13 32.323 0.000 . . . . . . A 24 TRP CB . 30521 1 250 . 1 1 24 24 TRP N N 15 116.531 0.000 . . . . . . A 24 TRP N . 30521 1 251 . 1 1 25 25 CYS H H 1 8.673 0.001 . . . . . . A 25 CYS H . 30521 1 252 . 1 1 25 25 CYS HA H 1 4.909 0.005 . . . . . . A 25 CYS HA . 30521 1 253 . 1 1 25 25 CYS HB2 H 1 3.175 0.004 . . . . . . A 25 CYS HB2 . 30521 1 254 . 1 1 25 25 CYS HB3 H 1 3.391 0.003 . . . . . . A 25 CYS HB3 . 30521 1 255 . 1 1 25 25 CYS CA C 13 56.594 0.000 . . . . . . A 25 CYS CA . 30521 1 256 . 1 1 25 25 CYS CB C 13 40.165 0.000 . . . . . . A 25 CYS CB . 30521 1 257 . 1 1 25 25 CYS N N 15 118.788 0.000 . . . . . . A 25 CYS N . 30521 1 258 . 1 1 26 26 LYS H H 1 9.326 0.002 . . . . . . A 26 LYS H . 30521 1 259 . 1 1 26 26 LYS HA H 1 4.984 0.003 . . . . . . A 26 LYS HA . 30521 1 260 . 1 1 26 26 LYS HB2 H 1 2.056 0.002 . . . . . . A 26 LYS HB2 . 30521 1 261 . 1 1 26 26 LYS HB3 H 1 1.732 0.004 . . . . . . A 26 LYS HB3 . 30521 1 262 . 1 1 26 26 LYS HG2 H 1 1.595 0.001 . . . . . . A 26 LYS HG2 . 30521 1 263 . 1 1 26 26 LYS HG3 H 1 1.481 0.003 . . . . . . A 26 LYS HG3 . 30521 1 264 . 1 1 26 26 LYS HE2 H 1 2.827 0.002 . . . . . . A 26 LYS HE2 . 30521 1 265 . 1 1 26 26 LYS HE3 H 1 2.827 0.002 . . . . . . A 26 LYS HE3 . 30521 1 266 . 1 1 26 26 LYS HZ1 H 1 7.622 0.002 . . . . . . A 26 LYS HZ1 . 30521 1 267 . 1 1 26 26 LYS HZ2 H 1 7.622 0.002 . . . . . . A 26 LYS HZ2 . 30521 1 268 . 1 1 26 26 LYS HZ3 H 1 7.622 0.002 . . . . . . A 26 LYS HZ3 . 30521 1 269 . 1 1 26 26 LYS CA C 13 55.108 0.000 . . . . . . A 26 LYS CA . 30521 1 270 . 1 1 26 26 LYS CB C 13 35.898 0.000 . . . . . . A 26 LYS CB . 30521 1 271 . 1 1 26 26 LYS CG C 13 25.165 0.000 . . . . . . A 26 LYS CG . 30521 1 272 . 1 1 26 26 LYS CE C 13 41.828 0.000 . . . . . . A 26 LYS CE . 30521 1 273 . 1 1 26 26 LYS N N 15 124.995 0.000 . . . . . . A 26 LYS N . 30521 1 274 . 1 1 27 27 LYS H H 1 8.536 0.003 . . . . . . A 27 LYS H . 30521 1 275 . 1 1 27 27 LYS HA H 1 4.316 0.002 . . . . . . A 27 LYS HA . 30521 1 276 . 1 1 27 27 LYS HB2 H 1 1.622 0.002 . . . . . . A 27 LYS HB2 . 30521 1 277 . 1 1 27 27 LYS HB3 H 1 1.761 0.004 . . . . . . A 27 LYS HB3 . 30521 1 278 . 1 1 27 27 LYS HG2 H 1 1.151 0.002 . . . . . . A 27 LYS HG2 . 30521 1 279 . 1 1 27 27 LYS HG3 H 1 1.203 0.002 . . . . . . A 27 LYS HG3 . 30521 1 280 . 1 1 27 27 LYS HE2 H 1 2.003 0.014 . . . . . . A 27 LYS HE2 . 30521 1 281 . 1 1 27 27 LYS HE3 H 1 2.334 0.007 . . . . . . A 27 LYS HE3 . 30521 1 282 . 1 1 27 27 LYS HZ1 H 1 7.072 0.003 . . . . . . A 27 LYS HZ1 . 30521 1 283 . 1 1 27 27 LYS HZ2 H 1 7.072 0.003 . . . . . . A 27 LYS HZ2 . 30521 1 284 . 1 1 27 27 LYS HZ3 H 1 7.072 0.003 . . . . . . A 27 LYS HZ3 . 30521 1 285 . 1 1 27 27 LYS CA C 13 57.328 0.000 . . . . . . A 27 LYS CA . 30521 1 286 . 1 1 27 27 LYS CB C 13 33.339 0.000 . . . . . . A 27 LYS CB . 30521 1 287 . 1 1 27 27 LYS CG C 13 25.717 0.000 . . . . . . A 27 LYS CG . 30521 1 288 . 1 1 27 27 LYS CE C 13 41.335 0.000 . . . . . . A 27 LYS CE . 30521 1 289 . 1 1 27 27 LYS N N 15 119.872 0.000 . . . . . . A 27 LYS N . 30521 1 290 . 1 1 28 28 LYS H H 1 8.102 0.004 . . . . . . A 28 LYS H . 30521 1 291 . 1 1 28 28 LYS HA H 1 4.126 0.004 . . . . . . A 28 LYS HA . 30521 1 292 . 1 1 28 28 LYS HB2 H 1 1.480 0.002 . . . . . . A 28 LYS HB2 . 30521 1 293 . 1 1 28 28 LYS HB3 H 1 1.667 0.003 . . . . . . A 28 LYS HB3 . 30521 1 294 . 1 1 28 28 LYS HG2 H 1 1.121 0.003 . . . . . . A 28 LYS HG2 . 30521 1 295 . 1 1 28 28 LYS HG3 H 1 1.121 0.003 . . . . . . A 28 LYS HG3 . 30521 1 296 . 1 1 28 28 LYS HE2 H 1 2.724 0.006 . . . . . . A 28 LYS HE2 . 30521 1 297 . 1 1 28 28 LYS HE3 H 1 2.724 0.006 . . . . . . A 28 LYS HE3 . 30521 1 298 . 1 1 28 28 LYS HZ1 H 1 7.435 0.003 . . . . . . A 28 LYS HZ1 . 30521 1 299 . 1 1 28 28 LYS HZ2 H 1 7.435 0.003 . . . . . . A 28 LYS HZ2 . 30521 1 300 . 1 1 28 28 LYS HZ3 H 1 7.435 0.003 . . . . . . A 28 LYS HZ3 . 30521 1 301 . 1 1 28 28 LYS CA C 13 56.269 0.000 . . . . . . A 28 LYS CA . 30521 1 302 . 1 1 28 28 LYS CB C 13 33.517 0.000 . . . . . . A 28 LYS CB . 30521 1 303 . 1 1 28 28 LYS CG C 13 24.789 0.000 . . . . . . A 28 LYS CG . 30521 1 304 . 1 1 28 28 LYS CE C 13 41.641 0.000 . . . . . . A 28 LYS CE . 30521 1 305 . 1 1 28 28 LYS N N 15 122.046 0.000 . . . . . . A 28 LYS N . 30521 1 306 . 1 1 29 29 LEU H H 1 8.148 0.006 . . . . . . A 29 LEU H . 30521 1 307 . 1 1 29 29 LEU HA H 1 4.277 0.002 . . . . . . A 29 LEU HA . 30521 1 308 . 1 1 29 29 LEU HB2 H 1 1.478 0.004 . . . . . . A 29 LEU HB2 . 30521 1 309 . 1 1 29 29 LEU HB3 H 1 1.478 0.004 . . . . . . A 29 LEU HB3 . 30521 1 310 . 1 1 29 29 LEU HD11 H 1 0.884 0.001 . . . . . . A 29 LEU HD11 . 30521 1 311 . 1 1 29 29 LEU HD12 H 1 0.884 0.001 . . . . . . A 29 LEU HD12 . 30521 1 312 . 1 1 29 29 LEU HD13 H 1 0.884 0.001 . . . . . . A 29 LEU HD13 . 30521 1 313 . 1 1 29 29 LEU HD21 H 1 0.794 0.001 . . . . . . A 29 LEU HD21 . 30521 1 314 . 1 1 29 29 LEU HD22 H 1 0.794 0.001 . . . . . . A 29 LEU HD22 . 30521 1 315 . 1 1 29 29 LEU HD23 H 1 0.794 0.001 . . . . . . A 29 LEU HD23 . 30521 1 316 . 1 1 29 29 LEU CA C 13 55.170 0.000 . . . . . . A 29 LEU CA . 30521 1 317 . 1 1 29 29 LEU CB C 13 42.436 0.000 . . . . . . A 29 LEU CB . 30521 1 318 . 1 1 29 29 LEU CD1 C 13 24.916 0.000 . . . . . . A 29 LEU CD1 . 30521 1 319 . 1 1 29 29 LEU CD2 C 13 23.307 0.000 . . . . . . A 29 LEU CD2 . 30521 1 320 . 1 1 29 29 LEU N N 15 124.785 0.000 . . . . . . A 29 LEU N . 30521 1 321 . 1 1 30 30 TRP H H 1 7.569 0.007 . . . . . . A 30 TRP H . 30521 1 322 . 1 1 30 30 TRP HA H 1 4.548 0.009 . . . . . . A 30 TRP HA . 30521 1 323 . 1 1 30 30 TRP HB2 H 1 3.237 0.002 . . . . . . A 30 TRP HB2 . 30521 1 324 . 1 1 30 30 TRP HB3 H 1 3.367 0.003 . . . . . . A 30 TRP HB3 . 30521 1 325 . 1 1 30 30 TRP HD1 H 1 7.212 0.004 . . . . . . A 30 TRP HD1 . 30521 1 326 . 1 1 30 30 TRP HE1 H 1 10.130 0.002 . . . . . . A 30 TRP HE1 . 30521 1 327 . 1 1 30 30 TRP HE3 H 1 7.664 0.005 . . . . . . A 30 TRP HE3 . 30521 1 328 . 1 1 30 30 TRP HZ2 H 1 7.492 0.002 . . . . . . A 30 TRP HZ2 . 30521 1 329 . 1 1 30 30 TRP HZ3 H 1 7.177 0.000 . . . . . . A 30 TRP HZ3 . 30521 1 330 . 1 1 30 30 TRP HH2 H 1 7.235 0.000 . . . . . . A 30 TRP HH2 . 30521 1 331 . 1 1 30 30 TRP CA C 13 57.680 0.000 . . . . . . A 30 TRP CA . 30521 1 332 . 1 1 30 30 TRP CB C 13 29.788 0.000 . . . . . . A 30 TRP CB . 30521 1 333 . 1 1 30 30 TRP N N 15 123.911 0.000 . . . . . . A 30 TRP N . 30521 1 stop_ save_