data_30376 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30376 _Entry.Title ; CcoTx-I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-29 _Entry.Accession_date 2017-11-29 _Entry.Last_release_date 2018-02-02 _Entry.Original_release_date 2018-02-02 _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' 30376 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 A. Agwa A. J. . . 30376 2 C. Schroeder C. I. . . 30376 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ICK . 30376 NaV1.7 . 30376 disulfide . 30376 pain . 30376 spider . 30376 toxin . 30376 'voltage gated ion channel' . 30376 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30376 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 85 30376 '15N chemical shifts' 28 30376 '1H chemical shifts' 225 30376 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 . . 2019-05-08 2017-11-29 update BMRB 'update entry citation' 30376 1 . . 2018-04-27 2017-11-29 original author 'original release' 30376 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6BR0 . 30376 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30376 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1074/jbc.RA118.002553 _Citation.PubMed_ID 29703751 _Citation.Full_citation . _Citation.Title ; Gating modifier toxins isolated from spider venom: Modulation of voltage-gated sodium channels and the role of lipid membranes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 293 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 9041 _Citation.Page_last 9052 _Citation.Year 2018 _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 Akello Agwa A. . . . 30376 1 2 Steve Peigneur S. . . . 30376 1 3 ChunYuen Chow C. . . . 30376 1 4 Nicole Lawrence N. . . . 30376 1 5 David Craik D. . . . 30376 1 6 Jan Tytgat J. . . . 30376 1 7 Glenn King G. . . . 30376 1 8 Sonia Henriques S. . . . 30376 1 9 Christina Schroeder C. . . . 30376 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30376 _Assembly.ID 1 _Assembly.Name Beta-theraphotoxin-Cm1a _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 . . . . . . 30376 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30376 _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 ; DCLGWFKSCDPKNDKCCKNY TCSRRDRWCKYDLX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4057.687 _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-TRTX-Cm1a na 30376 1 CcoTx1 na 30376 1 Ceratotoxin-1 na 30376 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 . ASP . 30376 1 2 . CYS . 30376 1 3 . LEU . 30376 1 4 . GLY . 30376 1 5 . TRP . 30376 1 6 . PHE . 30376 1 7 . LYS . 30376 1 8 . SER . 30376 1 9 . CYS . 30376 1 10 . ASP . 30376 1 11 . PRO . 30376 1 12 . LYS . 30376 1 13 . ASN . 30376 1 14 . ASP . 30376 1 15 . LYS . 30376 1 16 . CYS . 30376 1 17 . CYS . 30376 1 18 . LYS . 30376 1 19 . ASN . 30376 1 20 . TYR . 30376 1 21 . THR . 30376 1 22 . CYS . 30376 1 23 . SER . 30376 1 24 . ARG . 30376 1 25 . ARG . 30376 1 26 . ASP . 30376 1 27 . ARG . 30376 1 28 . TRP . 30376 1 29 . CYS . 30376 1 30 . LYS . 30376 1 31 . TYR . 30376 1 32 . ASP . 30376 1 33 . LEU . 30376 1 34 . NH2 . 30376 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 . ASP 1 1 30376 1 . CYS 2 2 30376 1 . LEU 3 3 30376 1 . GLY 4 4 30376 1 . TRP 5 5 30376 1 . PHE 6 6 30376 1 . LYS 7 7 30376 1 . SER 8 8 30376 1 . CYS 9 9 30376 1 . ASP 10 10 30376 1 . PRO 11 11 30376 1 . LYS 12 12 30376 1 . ASN 13 13 30376 1 . ASP 14 14 30376 1 . LYS 15 15 30376 1 . CYS 16 16 30376 1 . CYS 17 17 30376 1 . LYS 18 18 30376 1 . ASN 19 19 30376 1 . TYR 20 20 30376 1 . THR 21 21 30376 1 . CYS 22 22 30376 1 . SER 23 23 30376 1 . ARG 24 24 30376 1 . ARG 25 25 30376 1 . ASP 26 26 30376 1 . ARG 27 27 30376 1 . TRP 28 28 30376 1 . CYS 29 29 30376 1 . LYS 30 30 30376 1 . TYR 31 31 30376 1 . ASP 32 32 30376 1 . LEU 33 33 30376 1 . NH2 34 34 30376 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 30376 _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 . 316287 organism . 'Ceratogyrus marshalli' 'Straighthorned baboon tarantula' . . Eukaryota Metazoa Ceratogyrus marshalli . . . . . . . . . . . . . 30376 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 30376 _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' . . . . . . . . . . . . . . . . 30376 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30376 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30376 NH2 N SMILES ACDLabs 10.04 30376 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30376 NH2 [NH2] SMILES CACTVS 3.341 30376 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30376 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30376 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30376 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30376 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30376 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30376 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30376 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30376 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30376 NH2 2 . SING N HN2 no N 2 . 30376 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30376 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1 mg/mL no isotopic label CcoTx-1, 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 CcoTx-1 'natural abundance' . . 1 $entity_1 . . 0.1 . . mg/mL . . . . 30376 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30376 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.1 mg/mL no isotopic label CcoTx-1, 100% D2O' _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 CcoTx-1 'natural abundance' . . 1 $entity_1 . . 0.1 . . mg/mL . . . . 30376 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 30376 _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 6 . pH 30376 1 pressure 1 . atm 30376 1 temperature 298 . K 30376 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30376 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30376 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30376 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30376 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30376 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30376 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30376 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler, and Wuthrich' . . 30376 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30376 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30376 _Software.ID 4 _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' . . 30376 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30376 4 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 30376 _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 30376 _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 Avance . 600 . . . 30376 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 30376 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30376 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30376 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30376 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30376 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30376 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 30376 _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 4.78 internal direct 0.25144953 . . . . . 30376 1 H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 30376 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 30376 _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 '2D 1H-1H TOCSY' . . . 30376 1 2 '2D 1H-1H NOESY' . . . 30376 1 3 '2D 1H-15N HSQC' . . . 30376 1 4 '2D 1H-13C HSQC' . . . 30376 1 5 '2D 1H-1H TOCSY' . . . 30376 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 ASP HA H 1 4.388 0.001 . . . . . . A 1 ASP HA . 30376 1 2 . 1 1 1 1 ASP HB2 H 1 2.828 0.002 . . . . . . A 1 ASP HB2 . 30376 1 3 . 1 1 1 1 ASP HB3 H 1 2.955 0.004 . . . . . . A 1 ASP HB3 . 30376 1 4 . 1 1 1 1 ASP CA C 13 52.948 0.000 . . . . . . A 1 ASP CA . 30376 1 5 . 1 1 1 1 ASP CB C 13 39.137 0.004 . . . . . . A 1 ASP CB . 30376 1 6 . 1 1 2 2 CYS H H 1 8.677 0.001 . . . . . . A 2 CYS H . 30376 1 7 . 1 1 2 2 CYS HA H 1 4.910 0.004 . . . . . . A 2 CYS HA . 30376 1 8 . 1 1 2 2 CYS HB2 H 1 3.103 0.005 . . . . . . A 2 CYS HB2 . 30376 1 9 . 1 1 2 2 CYS HB3 H 1 3.250 0.006 . . . . . . A 2 CYS HB3 . 30376 1 10 . 1 1 2 2 CYS CA C 13 54.558 0.000 . . . . . . A 2 CYS CA . 30376 1 11 . 1 1 2 2 CYS CB C 13 43.211 0.033 . . . . . . A 2 CYS CB . 30376 1 12 . 1 1 3 3 LEU H H 1 8.454 0.002 . . . . . . A 3 LEU H . 30376 1 13 . 1 1 3 3 LEU HA H 1 4.309 0.004 . . . . . . A 3 LEU HA . 30376 1 14 . 1 1 3 3 LEU HB2 H 1 1.334 0.006 . . . . . . A 3 LEU HB2 . 30376 1 15 . 1 1 3 3 LEU HB3 H 1 1.798 0.006 . . . . . . A 3 LEU HB3 . 30376 1 16 . 1 1 3 3 LEU HG H 1 1.550 0.007 . . . . . . A 3 LEU HG . 30376 1 17 . 1 1 3 3 LEU HD11 H 1 0.946 0.003 . . . . . . A 3 LEU HD11 . 30376 1 18 . 1 1 3 3 LEU HD12 H 1 0.946 0.003 . . . . . . A 3 LEU HD12 . 30376 1 19 . 1 1 3 3 LEU HD13 H 1 0.946 0.003 . . . . . . A 3 LEU HD13 . 30376 1 20 . 1 1 3 3 LEU HD21 H 1 0.818 0.002 . . . . . . A 3 LEU HD21 . 30376 1 21 . 1 1 3 3 LEU HD22 H 1 0.818 0.002 . . . . . . A 3 LEU HD22 . 30376 1 22 . 1 1 3 3 LEU HD23 H 1 0.818 0.002 . . . . . . A 3 LEU HD23 . 30376 1 23 . 1 1 3 3 LEU CA C 13 54.410 0.000 . . . . . . A 3 LEU CA . 30376 1 24 . 1 1 3 3 LEU CB C 13 44.080 0.012 . . . . . . A 3 LEU CB . 30376 1 25 . 1 1 3 3 LEU CG C 13 26.106 0.000 . . . . . . A 3 LEU CG . 30376 1 26 . 1 1 3 3 LEU CD1 C 13 26.179 0.000 . . . . . . A 3 LEU CD1 . 30376 1 27 . 1 1 3 3 LEU CD2 C 13 24.622 0.000 . . . . . . A 3 LEU CD2 . 30376 1 28 . 1 1 3 3 LEU N N 15 121.287 0.000 . . . . . . A 3 LEU N . 30376 1 29 . 1 1 4 4 GLY H H 1 7.913 0.003 . . . . . . A 4 GLY H . 30376 1 30 . 1 1 4 4 GLY HA2 H 1 3.595 0.005 . . . . . . A 4 GLY HA2 . 30376 1 31 . 1 1 4 4 GLY HA3 H 1 3.421 0.005 . . . . . . A 4 GLY HA3 . 30376 1 32 . 1 1 4 4 GLY CA C 13 42.310 0.005 . . . . . . A 4 GLY CA . 30376 1 33 . 1 1 4 4 GLY N N 15 109.127 0.000 . . . . . . A 4 GLY N . 30376 1 34 . 1 1 5 5 TRP H H 1 7.705 0.001 . . . . . . A 5 TRP H . 30376 1 35 . 1 1 5 5 TRP HA H 1 3.812 0.003 . . . . . . A 5 TRP HA . 30376 1 36 . 1 1 5 5 TRP HB2 H 1 2.932 0.002 . . . . . . A 5 TRP HB2 . 30376 1 37 . 1 1 5 5 TRP HB3 H 1 3.069 0.003 . . . . . . A 5 TRP HB3 . 30376 1 38 . 1 1 5 5 TRP HD1 H 1 7.217 0.002 . . . . . . A 5 TRP HD1 . 30376 1 39 . 1 1 5 5 TRP HE1 H 1 10.220 0.001 . . . . . . A 5 TRP HE1 . 30376 1 40 . 1 1 5 5 TRP HE3 H 1 7.384 0.002 . . . . . . A 5 TRP HE3 . 30376 1 41 . 1 1 5 5 TRP HZ2 H 1 7.090 0.006 . . . . . . A 5 TRP HZ2 . 30376 1 42 . 1 1 5 5 TRP HZ3 H 1 6.401 0.002 . . . . . . A 5 TRP HZ3 . 30376 1 43 . 1 1 5 5 TRP HH2 H 1 6.812 0.000 . . . . . . A 5 TRP HH2 . 30376 1 44 . 1 1 5 5 TRP CA C 13 59.414 0.000 . . . . . . A 5 TRP CA . 30376 1 45 . 1 1 5 5 TRP CB C 13 29.893 0.003 . . . . . . A 5 TRP CB . 30376 1 46 . 1 1 5 5 TRP N N 15 118.078 0.000 . . . . . . A 5 TRP N . 30376 1 47 . 1 1 6 6 PHE H H 1 9.041 0.001 . . . . . . A 6 PHE H . 30376 1 48 . 1 1 6 6 PHE HA H 1 3.585 0.005 . . . . . . A 6 PHE HA . 30376 1 49 . 1 1 6 6 PHE HB2 H 1 2.364 0.002 . . . . . . A 6 PHE HB2 . 30376 1 50 . 1 1 6 6 PHE HB3 H 1 2.745 0.006 . . . . . . A 6 PHE HB3 . 30376 1 51 . 1 1 6 6 PHE HD1 H 1 5.836 0.001 . . . . . . A 6 PHE HD1 . 30376 1 52 . 1 1 6 6 PHE HD2 H 1 5.836 0.001 . . . . . . A 6 PHE HD2 . 30376 1 53 . 1 1 6 6 PHE HE1 H 1 6.772 0.001 . . . . . . A 6 PHE HE1 . 30376 1 54 . 1 1 6 6 PHE HE2 H 1 6.772 0.001 . . . . . . A 6 PHE HE2 . 30376 1 55 . 1 1 6 6 PHE HZ H 1 6.515 0.003 . . . . . . A 6 PHE HZ . 30376 1 56 . 1 1 6 6 PHE CA C 13 59.938 0.000 . . . . . . A 6 PHE CA . 30376 1 57 . 1 1 6 6 PHE CB C 13 36.602 0.002 . . . . . . A 6 PHE CB . 30376 1 58 . 1 1 6 6 PHE N N 15 119.093 0.000 . . . . . . A 6 PHE N . 30376 1 59 . 1 1 7 7 LYS H H 1 7.878 0.001 . . . . . . A 7 LYS H . 30376 1 60 . 1 1 7 7 LYS HA H 1 4.389 0.002 . . . . . . A 7 LYS HA . 30376 1 61 . 1 1 7 7 LYS HB2 H 1 1.750 0.004 . . . . . . A 7 LYS HB2 . 30376 1 62 . 1 1 7 7 LYS HB3 H 1 2.009 0.005 . . . . . . A 7 LYS HB3 . 30376 1 63 . 1 1 7 7 LYS HG2 H 1 1.222 0.005 . . . . . . A 7 LYS HG2 . 30376 1 64 . 1 1 7 7 LYS HG3 H 1 1.459 0.002 . . . . . . A 7 LYS HG3 . 30376 1 65 . 1 1 7 7 LYS HD2 H 1 1.636 0.001 . . . . . . A 7 LYS HD2 . 30376 1 66 . 1 1 7 7 LYS HD3 H 1 1.690 0.010 . . . . . . A 7 LYS HD3 . 30376 1 67 . 1 1 7 7 LYS HE2 H 1 2.982 0.006 . . . . . . A 7 LYS HE2 . 30376 1 68 . 1 1 7 7 LYS HE3 H 1 2.982 0.006 . . . . . . A 7 LYS HE3 . 30376 1 69 . 1 1 7 7 LYS HZ1 H 1 7.540 0.000 . . . . . . A 7 LYS HZ1 . 30376 1 70 . 1 1 7 7 LYS HZ2 H 1 7.540 0.000 . . . . . . A 7 LYS HZ2 . 30376 1 71 . 1 1 7 7 LYS HZ3 H 1 7.540 0.000 . . . . . . A 7 LYS HZ3 . 30376 1 72 . 1 1 7 7 LYS CA C 13 54.517 0.000 . . . . . . A 7 LYS CA . 30376 1 73 . 1 1 7 7 LYS CB C 13 32.550 0.006 . . . . . . A 7 LYS CB . 30376 1 74 . 1 1 7 7 LYS CG C 13 24.469 0.033 . . . . . . A 7 LYS CG . 30376 1 75 . 1 1 7 7 LYS CD C 13 28.991 0.000 . . . . . . A 7 LYS CD . 30376 1 76 . 1 1 7 7 LYS N N 15 120.149 0.000 . . . . . . A 7 LYS N . 30376 1 77 . 1 1 8 8 SER H H 1 8.482 0.006 . . . . . . A 8 SER H . 30376 1 78 . 1 1 8 8 SER HA H 1 4.904 0.007 . . . . . . A 8 SER HA . 30376 1 79 . 1 1 8 8 SER HB2 H 1 3.923 0.001 . . . . . . A 8 SER HB2 . 30376 1 80 . 1 1 8 8 SER HB3 H 1 3.967 0.002 . . . . . . A 8 SER HB3 . 30376 1 81 . 1 1 8 8 SER CA C 13 59.417 0.000 . . . . . . A 8 SER CA . 30376 1 82 . 1 1 8 8 SER CB C 13 63.511 0.001 . . . . . . A 8 SER CB . 30376 1 83 . 1 1 8 8 SER N N 15 117.056 0.000 . . . . . . A 8 SER N . 30376 1 84 . 1 1 9 9 CYS H H 1 8.210 0.001 . . . . . . A 9 CYS H . 30376 1 85 . 1 1 9 9 CYS HA H 1 4.854 0.007 . . . . . . A 9 CYS HA . 30376 1 86 . 1 1 9 9 CYS HB2 H 1 3.005 0.001 . . . . . . A 9 CYS HB2 . 30376 1 87 . 1 1 9 9 CYS HB3 H 1 3.060 0.006 . . . . . . A 9 CYS HB3 . 30376 1 88 . 1 1 9 9 CYS CA C 13 54.915 0.000 . . . . . . A 9 CYS CA . 30376 1 89 . 1 1 9 9 CYS CB C 13 46.522 0.008 . . . . . . A 9 CYS CB . 30376 1 90 . 1 1 9 9 CYS N N 15 120.329 0.000 . . . . . . A 9 CYS N . 30376 1 91 . 1 1 10 10 ASP H H 1 8.960 0.002 . . . . . . A 10 ASP H . 30376 1 92 . 1 1 10 10 ASP HA H 1 5.055 0.004 . . . . . . A 10 ASP HA . 30376 1 93 . 1 1 10 10 ASP HB2 H 1 2.580 0.001 . . . . . . A 10 ASP HB2 . 30376 1 94 . 1 1 10 10 ASP HB3 H 1 2.909 0.002 . . . . . . A 10 ASP HB3 . 30376 1 95 . 1 1 10 10 ASP CA C 13 49.134 0.000 . . . . . . A 10 ASP CA . 30376 1 96 . 1 1 10 10 ASP CB C 13 42.581 0.000 . . . . . . A 10 ASP CB . 30376 1 97 . 1 1 10 10 ASP N N 15 120.572 0.000 . . . . . . A 10 ASP N . 30376 1 98 . 1 1 11 11 PRO HA H 1 3.877 0.003 . . . . . . A 11 PRO HA . 30376 1 99 . 1 1 11 11 PRO HB2 H 1 1.911 0.005 . . . . . . A 11 PRO HB2 . 30376 1 100 . 1 1 11 11 PRO HB3 H 1 2.147 0.003 . . . . . . A 11 PRO HB3 . 30376 1 101 . 1 1 11 11 PRO HG2 H 1 1.801 0.003 . . . . . . A 11 PRO HG2 . 30376 1 102 . 1 1 11 11 PRO HG3 H 1 2.019 0.008 . . . . . . A 11 PRO HG3 . 30376 1 103 . 1 1 11 11 PRO HD2 H 1 3.840 0.003 . . . . . . A 11 PRO HD2 . 30376 1 104 . 1 1 11 11 PRO HD3 H 1 3.910 0.005 . . . . . . A 11 PRO HD3 . 30376 1 105 . 1 1 11 11 PRO CA C 13 64.511 0.000 . . . . . . A 11 PRO CA . 30376 1 106 . 1 1 11 11 PRO CB C 13 32.194 0.002 . . . . . . A 11 PRO CB . 30376 1 107 . 1 1 11 11 PRO CG C 13 27.623 0.006 . . . . . . A 11 PRO CG . 30376 1 108 . 1 1 11 11 PRO CD C 13 50.718 0.006 . . . . . . A 11 PRO CD . 30376 1 109 . 1 1 12 12 LYS H H 1 7.987 0.006 . . . . . . A 12 LYS H . 30376 1 110 . 1 1 12 12 LYS HA H 1 4.197 0.003 . . . . . . A 12 LYS HA . 30376 1 111 . 1 1 12 12 LYS HB2 H 1 1.775 0.005 . . . . . . A 12 LYS HB2 . 30376 1 112 . 1 1 12 12 LYS HB3 H 1 1.841 0.005 . . . . . . A 12 LYS HB3 . 30376 1 113 . 1 1 12 12 LYS HG2 H 1 1.583 0.001 . . . . . . A 12 LYS HG2 . 30376 1 114 . 1 1 12 12 LYS HG3 H 1 1.678 0.007 . . . . . . A 12 LYS HG3 . 30376 1 115 . 1 1 12 12 LYS HD2 H 1 1.415 0.003 . . . . . . A 12 LYS HD2 . 30376 1 116 . 1 1 12 12 LYS HD3 H 1 1.415 0.003 . . . . . . A 12 LYS HD3 . 30376 1 117 . 1 1 12 12 LYS HE2 H 1 2.892 0.000 . . . . . . A 12 LYS HE2 . 30376 1 118 . 1 1 12 12 LYS HE3 H 1 2.892 0.000 . . . . . . A 12 LYS HE3 . 30376 1 119 . 1 1 12 12 LYS HZ1 H 1 7.497 0.002 . . . . . . A 12 LYS HZ1 . 30376 1 120 . 1 1 12 12 LYS HZ2 H 1 7.497 0.002 . . . . . . A 12 LYS HZ2 . 30376 1 121 . 1 1 12 12 LYS HZ3 H 1 7.497 0.002 . . . . . . A 12 LYS HZ3 . 30376 1 122 . 1 1 12 12 LYS CA C 13 56.745 0.000 . . . . . . A 12 LYS CA . 30376 1 123 . 1 1 12 12 LYS CB C 13 32.379 0.057 . . . . . . A 12 LYS CB . 30376 1 124 . 1 1 12 12 LYS CG C 13 25.214 0.000 . . . . . . A 12 LYS CG . 30376 1 125 . 1 1 12 12 LYS CD C 13 28.046 0.000 . . . . . . A 12 LYS CD . 30376 1 126 . 1 1 12 12 LYS CE C 13 41.887 0.000 . . . . . . A 12 LYS CE . 30376 1 127 . 1 1 12 12 LYS N N 15 123.559 0.000 . . . . . . A 12 LYS N . 30376 1 128 . 1 1 13 13 ASN H H 1 7.558 0.002 . . . . . . A 13 ASN H . 30376 1 129 . 1 1 13 13 ASN HA H 1 4.692 0.004 . . . . . . A 13 ASN HA . 30376 1 130 . 1 1 13 13 ASN HB2 H 1 2.512 0.004 . . . . . . A 13 ASN HB2 . 30376 1 131 . 1 1 13 13 ASN HB3 H 1 2.628 0.003 . . . . . . A 13 ASN HB3 . 30376 1 132 . 1 1 13 13 ASN HD21 H 1 6.665 0.003 . . . . . . A 13 ASN HD21 . 30376 1 133 . 1 1 13 13 ASN HD22 H 1 6.402 0.002 . . . . . . A 13 ASN HD22 . 30376 1 134 . 1 1 13 13 ASN CA C 13 52.339 0.000 . . . . . . A 13 ASN CA . 30376 1 135 . 1 1 13 13 ASN CB C 13 38.173 0.045 . . . . . . A 13 ASN CB . 30376 1 136 . 1 1 13 13 ASN N N 15 112.670 0.000 . . . . . . A 13 ASN N . 30376 1 137 . 1 1 14 14 ASP H H 1 8.607 0.001 . . . . . . A 14 ASP H . 30376 1 138 . 1 1 14 14 ASP HA H 1 4.231 0.002 . . . . . . A 14 ASP HA . 30376 1 139 . 1 1 14 14 ASP HB2 H 1 2.614 0.005 . . . . . . A 14 ASP HB2 . 30376 1 140 . 1 1 14 14 ASP HB3 H 1 3.097 0.013 . . . . . . A 14 ASP HB3 . 30376 1 141 . 1 1 14 14 ASP CA C 13 55.184 0.000 . . . . . . A 14 ASP CA . 30376 1 142 . 1 1 14 14 ASP CB C 13 40.343 0.009 . . . . . . A 14 ASP CB . 30376 1 143 . 1 1 14 14 ASP N N 15 122.674 0.000 . . . . . . A 14 ASP N . 30376 1 144 . 1 1 15 15 LYS H H 1 8.091 0.001 . . . . . . A 15 LYS H . 30376 1 145 . 1 1 15 15 LYS HA H 1 4.653 0.004 . . . . . . A 15 LYS HA . 30376 1 146 . 1 1 15 15 LYS HB2 H 1 1.615 0.002 . . . . . . A 15 LYS HB2 . 30376 1 147 . 1 1 15 15 LYS HB3 H 1 2.347 0.001 . . . . . . A 15 LYS HB3 . 30376 1 148 . 1 1 15 15 LYS HG2 H 1 1.381 0.003 . . . . . . A 15 LYS HG2 . 30376 1 149 . 1 1 15 15 LYS HG3 H 1 1.381 0.003 . . . . . . A 15 LYS HG3 . 30376 1 150 . 1 1 15 15 LYS HD2 H 1 1.482 0.001 . . . . . . A 15 LYS HD2 . 30376 1 151 . 1 1 15 15 LYS HD3 H 1 1.482 0.001 . . . . . . A 15 LYS HD3 . 30376 1 152 . 1 1 15 15 LYS HZ1 H 1 7.491 0.000 . . . . . . A 15 LYS HZ1 . 30376 1 153 . 1 1 15 15 LYS HZ2 H 1 7.491 0.000 . . . . . . A 15 LYS HZ2 . 30376 1 154 . 1 1 15 15 LYS HZ3 H 1 7.491 0.000 . . . . . . A 15 LYS HZ3 . 30376 1 155 . 1 1 15 15 LYS CA C 13 54.614 0.000 . . . . . . A 15 LYS CA . 30376 1 156 . 1 1 15 15 LYS CB C 13 31.460 0.012 . . . . . . A 15 LYS CB . 30376 1 157 . 1 1 15 15 LYS CG C 13 24.525 0.000 . . . . . . A 15 LYS CG . 30376 1 158 . 1 1 15 15 LYS CD C 13 30.951 0.000 . . . . . . A 15 LYS CD . 30376 1 159 . 1 1 16 16 CYS H H 1 8.916 0.004 . . . . . . A 16 CYS H . 30376 1 160 . 1 1 16 16 CYS HA H 1 5.080 0.002 . . . . . . A 16 CYS HA . 30376 1 161 . 1 1 16 16 CYS HB2 H 1 2.890 0.001 . . . . . . A 16 CYS HB2 . 30376 1 162 . 1 1 16 16 CYS HB3 H 1 2.890 0.001 . . . . . . A 16 CYS HB3 . 30376 1 163 . 1 1 16 16 CYS CA C 13 56.628 0.000 . . . . . . A 16 CYS CA . 30376 1 164 . 1 1 16 16 CYS CB C 13 38.876 0.000 . . . . . . A 16 CYS CB . 30376 1 165 . 1 1 16 16 CYS N N 15 120.738 0.000 . . . . . . A 16 CYS N . 30376 1 166 . 1 1 17 17 CYS H H 1 9.265 0.001 . . . . . . A 17 CYS H . 30376 1 167 . 1 1 17 17 CYS HA H 1 4.479 0.003 . . . . . . A 17 CYS HA . 30376 1 168 . 1 1 17 17 CYS HB2 H 1 2.463 0.002 . . . . . . A 17 CYS HB2 . 30376 1 169 . 1 1 17 17 CYS HB3 H 1 3.462 0.005 . . . . . . A 17 CYS HB3 . 30376 1 170 . 1 1 17 17 CYS CA C 13 54.363 0.000 . . . . . . A 17 CYS CA . 30376 1 171 . 1 1 17 17 CYS CB C 13 41.822 0.017 . . . . . . A 17 CYS CB . 30376 1 172 . 1 1 17 17 CYS N N 15 121.246 0.000 . . . . . . A 17 CYS N . 30376 1 173 . 1 1 18 18 LYS H H 1 8.279 0.002 . . . . . . A 18 LYS H . 30376 1 174 . 1 1 18 18 LYS HA H 1 4.111 0.001 . . . . . . A 18 LYS HA . 30376 1 175 . 1 1 18 18 LYS HB2 H 1 1.703 0.003 . . . . . . A 18 LYS HB2 . 30376 1 176 . 1 1 18 18 LYS HB3 H 1 1.841 0.003 . . . . . . A 18 LYS HB3 . 30376 1 177 . 1 1 18 18 LYS HG3 H 1 1.165 0.000 . . . . . . A 18 LYS HG3 . 30376 1 178 . 1 1 18 18 LYS HD2 H 1 1.450 0.004 . . . . . . A 18 LYS HD2 . 30376 1 179 . 1 1 18 18 LYS HD3 H 1 1.450 0.004 . . . . . . A 18 LYS HD3 . 30376 1 180 . 1 1 18 18 LYS HE2 H 1 3.102 0.006 . . . . . . A 18 LYS HE2 . 30376 1 181 . 1 1 18 18 LYS HE3 H 1 3.102 0.006 . . . . . . A 18 LYS HE3 . 30376 1 182 . 1 1 18 18 LYS HZ1 H 1 7.167 0.002 . . . . . . A 18 LYS HZ1 . 30376 1 183 . 1 1 18 18 LYS HZ2 H 1 7.167 0.002 . . . . . . A 18 LYS HZ2 . 30376 1 184 . 1 1 18 18 LYS HZ3 H 1 7.167 0.002 . . . . . . A 18 LYS HZ3 . 30376 1 185 . 1 1 18 18 LYS CA C 13 58.620 0.000 . . . . . . A 18 LYS CA . 30376 1 186 . 1 1 18 18 LYS CB C 13 32.325 0.020 . . . . . . A 18 LYS CB . 30376 1 187 . 1 1 18 18 LYS CD C 13 26.948 0.000 . . . . . . A 18 LYS CD . 30376 1 188 . 1 1 18 18 LYS N N 15 119.963 0.000 . . . . . . A 18 LYS N . 30376 1 189 . 1 1 19 19 ASN H H 1 8.650 0.003 . . . . . . A 19 ASN H . 30376 1 190 . 1 1 19 19 ASN HA H 1 4.089 0.014 . . . . . . A 19 ASN HA . 30376 1 191 . 1 1 19 19 ASN HB2 H 1 2.612 0.007 . . . . . . A 19 ASN HB2 . 30376 1 192 . 1 1 19 19 ASN HB3 H 1 3.259 0.002 . . . . . . A 19 ASN HB3 . 30376 1 193 . 1 1 19 19 ASN HD21 H 1 7.443 0.000 . . . . . . A 19 ASN HD21 . 30376 1 194 . 1 1 19 19 ASN HD22 H 1 6.906 0.000 . . . . . . A 19 ASN HD22 . 30376 1 195 . 1 1 19 19 ASN CA C 13 57.813 0.000 . . . . . . A 19 ASN CA . 30376 1 196 . 1 1 19 19 ASN CB C 13 37.059 0.018 . . . . . . A 19 ASN CB . 30376 1 197 . 1 1 19 19 ASN N N 15 115.270 0.000 . . . . . . A 19 ASN N . 30376 1 198 . 1 1 20 20 TYR H H 1 8.539 0.003 . . . . . . A 20 TYR H . 30376 1 199 . 1 1 20 20 TYR HA H 1 5.130 0.003 . . . . . . A 20 TYR HA . 30376 1 200 . 1 1 20 20 TYR HB2 H 1 2.503 0.005 . . . . . . A 20 TYR HB2 . 30376 1 201 . 1 1 20 20 TYR HB3 H 1 3.317 0.005 . . . . . . A 20 TYR HB3 . 30376 1 202 . 1 1 20 20 TYR HD1 H 1 6.669 0.003 . . . . . . A 20 TYR HD1 . 30376 1 203 . 1 1 20 20 TYR HD2 H 1 6.669 0.003 . . . . . . A 20 TYR HD2 . 30376 1 204 . 1 1 20 20 TYR HE1 H 1 6.405 0.000 . . . . . . A 20 TYR HE1 . 30376 1 205 . 1 1 20 20 TYR HE2 H 1 6.405 0.000 . . . . . . A 20 TYR HE2 . 30376 1 206 . 1 1 20 20 TYR CB C 13 40.984 0.013 . . . . . . A 20 TYR CB . 30376 1 207 . 1 1 20 20 TYR N N 15 117.112 0.000 . . . . . . A 20 TYR N . 30376 1 208 . 1 1 21 21 THR H H 1 8.974 0.002 . . . . . . A 21 THR H . 30376 1 209 . 1 1 21 21 THR HA H 1 4.604 0.002 . . . . . . A 21 THR HA . 30376 1 210 . 1 1 21 21 THR HB H 1 3.908 0.003 . . . . . . A 21 THR HB . 30376 1 211 . 1 1 21 21 THR HG21 H 1 1.111 0.002 . . . . . . A 21 THR HG21 . 30376 1 212 . 1 1 21 21 THR HG22 H 1 1.111 0.002 . . . . . . A 21 THR HG22 . 30376 1 213 . 1 1 21 21 THR HG23 H 1 1.111 0.002 . . . . . . A 21 THR HG23 . 30376 1 214 . 1 1 21 21 THR CA C 13 60.674 0.000 . . . . . . A 21 THR CA . 30376 1 215 . 1 1 21 21 THR CB C 13 71.825 0.000 . . . . . . A 21 THR CB . 30376 1 216 . 1 1 21 21 THR CG2 C 13 20.794 0.000 . . . . . . A 21 THR CG2 . 30376 1 217 . 1 1 21 21 THR N N 15 114.244 0.000 . . . . . . A 21 THR N . 30376 1 218 . 1 1 22 22 CYS H H 1 9.285 0.003 . . . . . . A 22 CYS H . 30376 1 219 . 1 1 22 22 CYS HA H 1 4.575 0.004 . . . . . . A 22 CYS HA . 30376 1 220 . 1 1 22 22 CYS HB2 H 1 2.633 0.002 . . . . . . A 22 CYS HB2 . 30376 1 221 . 1 1 22 22 CYS HB3 H 1 3.071 0.004 . . . . . . A 22 CYS HB3 . 30376 1 222 . 1 1 22 22 CYS CA C 13 55.897 0.000 . . . . . . A 22 CYS CA . 30376 1 223 . 1 1 22 22 CYS CB C 13 38.828 0.017 . . . . . . A 22 CYS CB . 30376 1 224 . 1 1 22 22 CYS N N 15 127.034 0.000 . . . . . . A 22 CYS N . 30376 1 225 . 1 1 23 23 SER H H 1 8.001 0.002 . . . . . . A 23 SER H . 30376 1 226 . 1 1 23 23 SER HA H 1 4.355 0.002 . . . . . . A 23 SER HA . 30376 1 227 . 1 1 23 23 SER HB2 H 1 3.696 0.005 . . . . . . A 23 SER HB2 . 30376 1 228 . 1 1 23 23 SER HB3 H 1 3.986 0.002 . . . . . . A 23 SER HB3 . 30376 1 229 . 1 1 23 23 SER CA C 13 57.587 0.000 . . . . . . A 23 SER CA . 30376 1 230 . 1 1 23 23 SER CB C 13 63.586 0.063 . . . . . . A 23 SER CB . 30376 1 231 . 1 1 23 23 SER N N 15 114.610 0.000 . . . . . . A 23 SER N . 30376 1 232 . 1 1 24 24 ARG H H 1 8.879 0.001 . . . . . . A 24 ARG H . 30376 1 233 . 1 1 24 24 ARG HA H 1 3.809 0.002 . . . . . . A 24 ARG HA . 30376 1 234 . 1 1 24 24 ARG HB2 H 1 1.736 0.003 . . . . . . A 24 ARG HB2 . 30376 1 235 . 1 1 24 24 ARG HB3 H 1 1.816 0.006 . . . . . . A 24 ARG HB3 . 30376 1 236 . 1 1 24 24 ARG HG2 H 1 1.609 0.005 . . . . . . A 24 ARG HG2 . 30376 1 237 . 1 1 24 24 ARG HG3 H 1 1.609 0.005 . . . . . . A 24 ARG HG3 . 30376 1 238 . 1 1 24 24 ARG HD2 H 1 3.196 0.003 . . . . . . A 24 ARG HD2 . 30376 1 239 . 1 1 24 24 ARG HD3 H 1 3.196 0.003 . . . . . . A 24 ARG HD3 . 30376 1 240 . 1 1 24 24 ARG HE H 1 7.233 0.001 . . . . . . A 24 ARG HE . 30376 1 241 . 1 1 24 24 ARG CA C 13 58.111 0.000 . . . . . . A 24 ARG CA . 30376 1 242 . 1 1 24 24 ARG CB C 13 29.815 0.020 . . . . . . A 24 ARG CB . 30376 1 243 . 1 1 24 24 ARG CG C 13 28.249 0.000 . . . . . . A 24 ARG CG . 30376 1 244 . 1 1 24 24 ARG CD C 13 43.277 0.000 . . . . . . A 24 ARG CD . 30376 1 245 . 1 1 24 24 ARG N N 15 128.971 0.000 . . . . . . A 24 ARG N . 30376 1 246 . 1 1 25 25 ARG H H 1 7.876 0.004 . . . . . . A 25 ARG H . 30376 1 247 . 1 1 25 25 ARG HA H 1 4.100 0.002 . . . . . . A 25 ARG HA . 30376 1 248 . 1 1 25 25 ARG HB2 H 1 1.497 0.005 . . . . . . A 25 ARG HB2 . 30376 1 249 . 1 1 25 25 ARG HB3 H 1 1.676 0.002 . . . . . . A 25 ARG HB3 . 30376 1 250 . 1 1 25 25 ARG HG2 H 1 1.601 0.002 . . . . . . A 25 ARG HG2 . 30376 1 251 . 1 1 25 25 ARG HG3 H 1 1.734 0.000 . . . . . . A 25 ARG HG3 . 30376 1 252 . 1 1 25 25 ARG CA C 13 58.603 0.000 . . . . . . A 25 ARG CA . 30376 1 253 . 1 1 25 25 ARG CB C 13 30.940 0.026 . . . . . . A 25 ARG CB . 30376 1 254 . 1 1 25 25 ARG CG C 13 28.161 0.006 . . . . . . A 25 ARG CG . 30376 1 255 . 1 1 25 25 ARG N N 15 116.072 0.000 . . . . . . A 25 ARG N . 30376 1 256 . 1 1 26 26 ASP H H 1 7.394 0.004 . . . . . . A 26 ASP H . 30376 1 257 . 1 1 26 26 ASP HA H 1 4.288 0.002 . . . . . . A 26 ASP HA . 30376 1 258 . 1 1 26 26 ASP HB2 H 1 1.022 0.004 . . . . . . A 26 ASP HB2 . 30376 1 259 . 1 1 26 26 ASP HB3 H 1 1.250 0.003 . . . . . . A 26 ASP HB3 . 30376 1 260 . 1 1 26 26 ASP CA C 13 54.227 0.000 . . . . . . A 26 ASP CA . 30376 1 261 . 1 1 26 26 ASP CB C 13 39.270 0.027 . . . . . . A 26 ASP CB . 30376 1 262 . 1 1 26 26 ASP N N 15 114.001 0.000 . . . . . . A 26 ASP N . 30376 1 263 . 1 1 27 27 ARG H H 1 8.190 0.003 . . . . . . A 27 ARG H . 30376 1 264 . 1 1 27 27 ARG HA H 1 3.781 0.005 . . . . . . A 27 ARG HA . 30376 1 265 . 1 1 27 27 ARG HB2 H 1 1.999 0.005 . . . . . . A 27 ARG HB2 . 30376 1 266 . 1 1 27 27 ARG HB3 H 1 2.345 0.002 . . . . . . A 27 ARG HB3 . 30376 1 267 . 1 1 27 27 ARG HG2 H 1 1.286 0.006 . . . . . . A 27 ARG HG2 . 30376 1 268 . 1 1 27 27 ARG HG3 H 1 1.410 0.006 . . . . . . A 27 ARG HG3 . 30376 1 269 . 1 1 27 27 ARG HD2 H 1 3.195 0.009 . . . . . . A 27 ARG HD2 . 30376 1 270 . 1 1 27 27 ARG HD3 H 1 3.195 0.009 . . . . . . A 27 ARG HD3 . 30376 1 271 . 1 1 27 27 ARG HE H 1 7.285 0.001 . . . . . . A 27 ARG HE . 30376 1 272 . 1 1 27 27 ARG CB C 13 26.275 0.013 . . . . . . A 27 ARG CB . 30376 1 273 . 1 1 27 27 ARG CG C 13 28.074 0.017 . . . . . . A 27 ARG CG . 30376 1 274 . 1 1 27 27 ARG CD C 13 43.252 0.000 . . . . . . A 27 ARG CD . 30376 1 275 . 1 1 28 28 TRP H H 1 6.858 0.012 . . . . . . A 28 TRP H . 30376 1 276 . 1 1 28 28 TRP HA H 1 5.592 0.002 . . . . . . A 28 TRP HA . 30376 1 277 . 1 1 28 28 TRP HB2 H 1 2.599 0.006 . . . . . . A 28 TRP HB2 . 30376 1 278 . 1 1 28 28 TRP HB3 H 1 3.132 0.008 . . . . . . A 28 TRP HB3 . 30376 1 279 . 1 1 28 28 TRP HD1 H 1 6.866 0.003 . . . . . . A 28 TRP HD1 . 30376 1 280 . 1 1 28 28 TRP HE1 H 1 10.219 0.001 . . . . . . A 28 TRP HE1 . 30376 1 281 . 1 1 28 28 TRP HZ2 H 1 7.456 0.008 . . . . . . A 28 TRP HZ2 . 30376 1 282 . 1 1 28 28 TRP HZ3 H 1 6.787 0.000 . . . . . . A 28 TRP HZ3 . 30376 1 283 . 1 1 28 28 TRP HH2 H 1 7.052 0.000 . . . . . . A 28 TRP HH2 . 30376 1 284 . 1 1 28 28 TRP CA C 13 57.180 0.000 . . . . . . A 28 TRP CA . 30376 1 285 . 1 1 28 28 TRP CB C 13 31.196 0.002 . . . . . . A 28 TRP CB . 30376 1 286 . 1 1 28 28 TRP N N 15 111.750 0.000 . . . . . . A 28 TRP N . 30376 1 287 . 1 1 29 29 CYS H H 1 8.464 0.003 . . . . . . A 29 CYS H . 30376 1 288 . 1 1 29 29 CYS HA H 1 4.925 0.006 . . . . . . A 29 CYS HA . 30376 1 289 . 1 1 29 29 CYS HB2 H 1 2.548 0.011 . . . . . . A 29 CYS HB2 . 30376 1 290 . 1 1 29 29 CYS HB3 H 1 3.329 0.002 . . . . . . A 29 CYS HB3 . 30376 1 291 . 1 1 29 29 CYS CA C 13 55.289 0.000 . . . . . . A 29 CYS CA . 30376 1 292 . 1 1 29 29 CYS CB C 13 39.127 0.050 . . . . . . A 29 CYS CB . 30376 1 293 . 1 1 29 29 CYS N N 15 118.719 0.000 . . . . . . A 29 CYS N . 30376 1 294 . 1 1 30 30 LYS H H 1 9.341 0.002 . . . . . . A 30 LYS H . 30376 1 295 . 1 1 30 30 LYS HA H 1 4.849 0.002 . . . . . . A 30 LYS HA . 30376 1 296 . 1 1 30 30 LYS HB2 H 1 1.904 0.001 . . . . . . A 30 LYS HB2 . 30376 1 297 . 1 1 30 30 LYS HB3 H 1 1.986 0.002 . . . . . . A 30 LYS HB3 . 30376 1 298 . 1 1 30 30 LYS HG2 H 1 1.581 0.015 . . . . . . A 30 LYS HG2 . 30376 1 299 . 1 1 30 30 LYS HG3 H 1 1.581 0.015 . . . . . . A 30 LYS HG3 . 30376 1 300 . 1 1 30 30 LYS HD2 H 1 1.744 0.003 . . . . . . A 30 LYS HD2 . 30376 1 301 . 1 1 30 30 LYS HD3 H 1 1.744 0.003 . . . . . . A 30 LYS HD3 . 30376 1 302 . 1 1 30 30 LYS CA C 13 53.777 0.000 . . . . . . A 30 LYS CA . 30376 1 303 . 1 1 30 30 LYS CB C 13 35.646 0.022 . . . . . . A 30 LYS CB . 30376 1 304 . 1 1 30 30 LYS CG C 13 24.709 0.000 . . . . . . A 30 LYS CG . 30376 1 305 . 1 1 30 30 LYS CD C 13 29.614 0.000 . . . . . . A 30 LYS CD . 30376 1 306 . 1 1 30 30 LYS N N 15 126.255 0.000 . . . . . . A 30 LYS N . 30376 1 307 . 1 1 31 31 TYR H H 1 7.649 0.001 . . . . . . A 31 TYR H . 30376 1 308 . 1 1 31 31 TYR HA H 1 3.950 0.002 . . . . . . A 31 TYR HA . 30376 1 309 . 1 1 31 31 TYR HB2 H 1 2.224 0.002 . . . . . . A 31 TYR HB2 . 30376 1 310 . 1 1 31 31 TYR HB3 H 1 2.649 0.002 . . . . . . A 31 TYR HB3 . 30376 1 311 . 1 1 31 31 TYR HD1 H 1 6.507 0.001 . . . . . . A 31 TYR HD1 . 30376 1 312 . 1 1 31 31 TYR HD2 H 1 6.507 0.001 . . . . . . A 31 TYR HD2 . 30376 1 313 . 1 1 31 31 TYR HE1 H 1 6.450 0.001 . . . . . . A 31 TYR HE1 . 30376 1 314 . 1 1 31 31 TYR HE2 H 1 6.450 0.001 . . . . . . A 31 TYR HE2 . 30376 1 315 . 1 1 31 31 TYR CA C 13 57.939 0.000 . . . . . . A 31 TYR CA . 30376 1 316 . 1 1 31 31 TYR CB C 13 38.474 0.004 . . . . . . A 31 TYR CB . 30376 1 317 . 1 1 31 31 TYR N N 15 112.606 0.000 . . . . . . A 31 TYR N . 30376 1 318 . 1 1 32 32 ASP H H 1 8.437 0.003 . . . . . . A 32 ASP H . 30376 1 319 . 1 1 32 32 ASP HA H 1 4.453 0.003 . . . . . . A 32 ASP HA . 30376 1 320 . 1 1 32 32 ASP HB2 H 1 2.428 0.002 . . . . . . A 32 ASP HB2 . 30376 1 321 . 1 1 32 32 ASP HB3 H 1 2.553 0.003 . . . . . . A 32 ASP HB3 . 30376 1 322 . 1 1 32 32 ASP CA C 13 53.445 0.000 . . . . . . A 32 ASP CA . 30376 1 323 . 1 1 32 32 ASP CB C 13 38.457 0.010 . . . . . . A 32 ASP CB . 30376 1 324 . 1 1 32 32 ASP N N 15 125.757 0.000 . . . . . . A 32 ASP N . 30376 1 325 . 1 1 33 33 LEU H H 1 6.536 0.013 . . . . . . A 33 LEU H . 30376 1 326 . 1 1 33 33 LEU HA H 1 4.137 0.002 . . . . . . A 33 LEU HA . 30376 1 327 . 1 1 33 33 LEU HB2 H 1 1.266 0.015 . . . . . . A 33 LEU HB2 . 30376 1 328 . 1 1 33 33 LEU HB3 H 1 1.480 0.002 . . . . . . A 33 LEU HB3 . 30376 1 329 . 1 1 33 33 LEU HD11 H 1 0.816 0.004 . . . . . . A 33 LEU HD11 . 30376 1 330 . 1 1 33 33 LEU HD12 H 1 0.816 0.004 . . . . . . A 33 LEU HD12 . 30376 1 331 . 1 1 33 33 LEU HD13 H 1 0.816 0.004 . . . . . . A 33 LEU HD13 . 30376 1 332 . 1 1 33 33 LEU HD21 H 1 0.743 0.001 . . . . . . A 33 LEU HD21 . 30376 1 333 . 1 1 33 33 LEU HD22 H 1 0.743 0.001 . . . . . . A 33 LEU HD22 . 30376 1 334 . 1 1 33 33 LEU HD23 H 1 0.743 0.001 . . . . . . A 33 LEU HD23 . 30376 1 335 . 1 1 33 33 LEU CB C 13 41.918 0.009 . . . . . . A 33 LEU CB . 30376 1 336 . 1 1 33 33 LEU CD1 C 13 23.210 0.000 . . . . . . A 33 LEU CD1 . 30376 1 337 . 1 1 33 33 LEU CD2 C 13 23.155 0.000 . . . . . . A 33 LEU CD2 . 30376 1 338 . 1 1 33 33 LEU N N 15 121.203 0.000 . . . . . . A 33 LEU N . 30376 1 stop_ save_