data_34267 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34267 _Entry.Title ; Antinociceptive evaluation of cyriotoxin-1a, the first toxin purified from Cyriopagopus schioedtei spider venom ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-05-02 _Entry.Accession_date 2018-05-02 _Entry.Last_release_date 2019-03-13 _Entry.Original_release_date 2019-03-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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' 34267 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 M. Kurz M. . . . 34267 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cyriopagopus schioedtei' . 34267 'Spider Venom' . 34267 TOXIN . 34267 Toxine . 34267 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34267 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 34267 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 . . 2019-08-13 2018-05-02 update BMRB 'update entry citation' 34267 1 . . 2019-03-14 2018-05-02 original author 'original release' 34267 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6GFT . 34267 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34267 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/bph.14628 _Citation.PubMed_ID 30784059 _Citation.Full_citation . _Citation.Title ; From identification to functional characterization of cyriotoxin-1a, an antinociceptive toxin from Cyriopagopus schioedtei spider. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Br. J. Pharmacol.' _Citation.Journal_name_full . _Citation.Journal_volume 176 _Citation.Journal_issue 9 _Citation.Journal_ASTM BJPCBH _Citation.Journal_ISSN 1476-5381 _Citation.Journal_CSD 1097 _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 1298 _Citation.Page_last 1314 _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 T. Goncalves T. C. . . 34267 1 2 E. Benoit E. . . . 34267 1 3 M. Kurz M. . . . 34267 1 4 L. Lucarain L. . . . 34267 1 5 S. Fouconnier S. . . . 34267 1 6 S. Combemale S. . . . 34267 1 7 L. Jaquillard L. . . . 34267 1 8 B. Schombert B. . . . 34267 1 9 J. Chambard J. M. . . 34267 1 10 R. Boukaiba R. . . . 34267 1 11 G. Hessler G. . . . 34267 1 12 A. Bohme A. . . . 34267 1 13 L. Bialy L. . . . 34267 1 14 S. Hourcade S. . . . 34267 1 15 R. Beroud R. . . . 34267 1 16 M. 'De Waard' M. . . . 34267 1 17 D. Servent D. . . . 34267 1 18 M. Partiseti M. . . . 34267 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34267 _Assembly.ID 1 _Assembly.Name cyriotoxin-1a _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 . . . . . . 34267 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 17 17 SG . . . . . . . . . . . . 34267 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 34267 1 3 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 34267 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34267 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cyriotoxin-1a _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 ; ECKGFGKSCVPGKNECCSGL TCSNKHKWCKVLLX ; _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 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3593.317 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLU . 34267 1 2 2 CYS . 34267 1 3 3 LYS . 34267 1 4 4 GLY . 34267 1 5 5 PHE . 34267 1 6 6 GLY . 34267 1 7 7 LYS . 34267 1 8 8 SER . 34267 1 9 9 CYS . 34267 1 10 10 VAL . 34267 1 11 11 PRO . 34267 1 12 12 GLY . 34267 1 13 13 LYS . 34267 1 14 14 ASN . 34267 1 15 15 GLU . 34267 1 16 16 CYS . 34267 1 17 17 CYS . 34267 1 18 18 SER . 34267 1 19 19 GLY . 34267 1 20 20 LEU . 34267 1 21 21 THR . 34267 1 22 22 CYS . 34267 1 23 23 SER . 34267 1 24 24 ASN . 34267 1 25 25 LYS . 34267 1 26 26 HIS . 34267 1 27 27 LYS . 34267 1 28 28 TRP . 34267 1 29 29 CYS . 34267 1 30 30 LYS . 34267 1 31 31 VAL . 34267 1 32 32 LEU . 34267 1 33 33 LEU . 34267 1 34 34 NH2 . 34267 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 34267 1 . CYS 2 2 34267 1 . LYS 3 3 34267 1 . GLY 4 4 34267 1 . PHE 5 5 34267 1 . GLY 6 6 34267 1 . LYS 7 7 34267 1 . SER 8 8 34267 1 . CYS 9 9 34267 1 . VAL 10 10 34267 1 . PRO 11 11 34267 1 . GLY 12 12 34267 1 . LYS 13 13 34267 1 . ASN 14 14 34267 1 . GLU 15 15 34267 1 . CYS 16 16 34267 1 . CYS 17 17 34267 1 . SER 18 18 34267 1 . GLY 19 19 34267 1 . LEU 20 20 34267 1 . THR 21 21 34267 1 . CYS 22 22 34267 1 . SER 23 23 34267 1 . ASN 24 24 34267 1 . LYS 25 25 34267 1 . HIS 26 26 34267 1 . LYS 27 27 34267 1 . TRP 28 28 34267 1 . CYS 29 29 34267 1 . LYS 30 30 34267 1 . VAL 31 31 34267 1 . LEU 32 32 34267 1 . LEU 33 33 34267 1 . NH2 34 34 34267 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 34267 _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 . 1046902 organism . 'Cyriopagopus schioedtei' 'Cyriopagopus schioedtei' . . Eukaryota Metazoa Cyriopagopus schioedtei . . . . . . . . . . . . . 34267 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 34267 _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 . na . . . . . . . . . . . . . . . . 34267 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 34267 _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 34267 NH2 N SMILES ACDLabs 10.04 34267 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34267 NH2 [NH2] SMILES CACTVS 3.341 34267 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34267 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34267 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34267 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 34267 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34267 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 . 34267 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34267 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34267 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 . 34267 NH2 2 . SING N HN2 no N 2 . 34267 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34267 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '6 mg/mL unlabeled cyriotoxin-1a, 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 cyriotoxin-1a unlabeled 1 $assembly 1 $entity_1 . . 6 . . mg/mL 0.2 . . . 34267 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 34267 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 34267 1 pH 5.0 . pH 34267 1 pressure 1 . bar 34267 1 temperature 305 . K 34267 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34267 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34267 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 34267 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34267 _Software.ID 2 _Software.Type . _Software.Name SYBYL _Software.Version 2.1.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 34267 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34267 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 34267 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34267 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34267 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker Avance . 700 . . . 34267 1 2 NMR_spectrometer_2 Bruker AvanceIII . 500 . . . 34267 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 34267 _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 . . . . . . . . . . . . . . . . 34267 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34267 1 3 '2D NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34267 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34267 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34267 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 34267 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 cyriotoxin-1a protons . . . . ppm 0 internal direct 1.0 . . . . . 34267 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 34267 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 'H20/D2O, 50 mM phosphate buffer, pH 5.0 at 305 K' _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' . . . 34267 1 2 '2D DQF-COSY' . . . 34267 1 3 '2D NOESY' . . . 34267 1 4 '2D 1H-15N HSQC' . . . 34267 1 5 '2D 1H-13C HSQC' . . . 34267 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 GLU HA H 1 4.172 0.020 . 1 . . . . A 1 GLU HA . 34267 1 2 . 1 1 1 1 GLU HB2 H 1 2.170 0.020 . 1 . . . . A 1 GLU HB2 . 34267 1 3 . 1 1 1 1 GLU HB3 H 1 2.170 0.020 . 1 . . . . A 1 GLU HB3 . 34267 1 4 . 1 1 1 1 GLU HG2 H 1 2.527 0.020 . 1 . . . . A 1 GLU HG2 . 34267 1 5 . 1 1 1 1 GLU HG3 H 1 2.527 0.020 . 1 . . . . A 1 GLU HG3 . 34267 1 6 . 1 1 2 2 CYS H H 1 8.741 0.020 . 1 . . . . A 2 CYS H . 34267 1 7 . 1 1 2 2 CYS HA H 1 4.887 0.020 . 1 . . . . A 2 CYS HA . 34267 1 8 . 1 1 2 2 CYS HB2 H 1 2.946 0.020 . 2 . . . . A 2 CYS HB2 . 34267 1 9 . 1 1 2 2 CYS HB3 H 1 3.259 0.020 . 2 . . . . A 2 CYS HB3 . 34267 1 10 . 1 1 3 3 LYS H H 1 8.853 0.020 . 1 . . . . A 3 LYS H . 34267 1 11 . 1 1 3 3 LYS HA H 1 4.388 0.020 . 1 . . . . A 3 LYS HA . 34267 1 12 . 1 1 3 3 LYS HB2 H 1 1.711 0.020 . 2 . . . . A 3 LYS HB2 . 34267 1 13 . 1 1 3 3 LYS HB3 H 1 1.824 0.020 . 2 . . . . A 3 LYS HB3 . 34267 1 14 . 1 1 3 3 LYS HG2 H 1 1.408 0.020 . 2 . . . . A 3 LYS HG2 . 34267 1 15 . 1 1 3 3 LYS HG3 H 1 1.599 0.020 . 2 . . . . A 3 LYS HG3 . 34267 1 16 . 1 1 3 3 LYS HD2 H 1 1.498 0.020 . 2 . . . . A 3 LYS HD2 . 34267 1 17 . 1 1 3 3 LYS HD3 H 1 1.786 0.020 . 2 . . . . A 3 LYS HD3 . 34267 1 18 . 1 1 3 3 LYS HE2 H 1 2.992 0.020 . 1 . . . . A 3 LYS HE2 . 34267 1 19 . 1 1 3 3 LYS HE3 H 1 2.992 0.020 . 1 . . . . A 3 LYS HE3 . 34267 1 20 . 1 1 4 4 GLY H H 1 8.047 0.020 . 1 . . . . A 4 GLY H . 34267 1 21 . 1 1 4 4 GLY HA2 H 1 4.076 0.020 . 2 . . . . A 4 GLY HA2 . 34267 1 22 . 1 1 4 4 GLY HA3 H 1 3.683 0.020 . 2 . . . . A 4 GLY HA3 . 34267 1 23 . 1 1 5 5 PHE H H 1 8.446 0.020 . 1 . . . . A 5 PHE H . 34267 1 24 . 1 1 5 5 PHE HA H 1 3.786 0.020 . 1 . . . . A 5 PHE HA . 34267 1 25 . 1 1 5 5 PHE HB2 H 1 2.820 0.020 . 2 . . . . A 5 PHE HB2 . 34267 1 26 . 1 1 5 5 PHE HB3 H 1 3.069 0.020 . 2 . . . . A 5 PHE HB3 . 34267 1 27 . 1 1 5 5 PHE HD1 H 1 7.100 0.020 . 1 . . . . A 5 PHE HD1 . 34267 1 28 . 1 1 5 5 PHE HD2 H 1 7.100 0.020 . 1 . . . . A 5 PHE HD2 . 34267 1 29 . 1 1 5 5 PHE HE1 H 1 7.440 0.020 . 1 . . . . A 5 PHE HE1 . 34267 1 30 . 1 1 5 5 PHE HE2 H 1 7.440 0.020 . 1 . . . . A 5 PHE HE2 . 34267 1 31 . 1 1 5 5 PHE HZ H 1 7.340 0.020 . 1 . . . . A 5 PHE HZ . 34267 1 32 . 1 1 6 6 GLY H H 1 8.780 0.020 . 1 . . . . A 6 GLY H . 34267 1 33 . 1 1 6 6 GLY HA2 H 1 3.550 0.020 . 2 . . . . A 6 GLY HA2 . 34267 1 34 . 1 1 6 6 GLY HA3 H 1 2.726 0.020 . 2 . . . . A 6 GLY HA3 . 34267 1 35 . 1 1 7 7 LYS H H 1 7.655 0.020 . 1 . . . . A 7 LYS H . 34267 1 36 . 1 1 7 7 LYS HA H 1 4.437 0.020 . 1 . . . . A 7 LYS HA . 34267 1 37 . 1 1 7 7 LYS HB2 H 1 1.832 0.020 . 2 . . . . A 7 LYS HB2 . 34267 1 38 . 1 1 7 7 LYS HB3 H 1 2.050 0.020 . 2 . . . . A 7 LYS HB3 . 34267 1 39 . 1 1 7 7 LYS HG2 H 1 1.187 0.020 . 2 . . . . A 7 LYS HG2 . 34267 1 40 . 1 1 7 7 LYS HG3 H 1 1.484 0.020 . 2 . . . . A 7 LYS HG3 . 34267 1 41 . 1 1 7 7 LYS HD2 H 1 1.615 0.020 . 1 . . . . A 7 LYS HD2 . 34267 1 42 . 1 1 7 7 LYS HD3 H 1 1.615 0.020 . 1 . . . . A 7 LYS HD3 . 34267 1 43 . 1 1 7 7 LYS HE2 H 1 2.964 0.020 . 2 . . . . A 7 LYS HE2 . 34267 1 44 . 1 1 7 7 LYS HE3 H 1 3.016 0.020 . 2 . . . . A 7 LYS HE3 . 34267 1 45 . 1 1 8 8 SER H H 1 8.481 0.020 . 1 . . . . A 8 SER H . 34267 1 46 . 1 1 8 8 SER HA H 1 4.928 0.020 . 1 . . . . A 8 SER HA . 34267 1 47 . 1 1 8 8 SER HB2 H 1 3.966 0.020 . 2 . . . . A 8 SER HB2 . 34267 1 48 . 1 1 8 8 SER HB3 H 1 4.009 0.020 . 2 . . . . A 8 SER HB3 . 34267 1 49 . 1 1 9 9 CYS H H 1 8.165 0.020 . 1 . . . . A 9 CYS H . 34267 1 50 . 1 1 9 9 CYS HA H 1 4.975 0.020 . 1 . . . . A 9 CYS HA . 34267 1 51 . 1 1 9 9 CYS HB2 H 1 2.953 0.020 . 2 . . . . A 9 CYS HB2 . 34267 1 52 . 1 1 9 9 CYS HB3 H 1 3.165 0.020 . 2 . . . . A 9 CYS HB3 . 34267 1 53 . 1 1 10 10 VAL H H 1 8.422 0.020 . 1 . . . . A 10 VAL H . 34267 1 54 . 1 1 10 10 VAL HA H 1 4.385 0.020 . 1 . . . . A 10 VAL HA . 34267 1 55 . 1 1 10 10 VAL HB H 1 1.791 0.020 . 1 . . . . A 10 VAL HB . 34267 1 56 . 1 1 10 10 VAL HG11 H 1 0.957 0.020 . 2 . . . . A 10 VAL HG11 . 34267 1 57 . 1 1 10 10 VAL HG12 H 1 0.957 0.020 . 2 . . . . A 10 VAL HG12 . 34267 1 58 . 1 1 10 10 VAL HG13 H 1 0.957 0.020 . 2 . . . . A 10 VAL HG13 . 34267 1 59 . 1 1 10 10 VAL HG21 H 1 0.900 0.020 . 2 . . . . A 10 VAL HG21 . 34267 1 60 . 1 1 10 10 VAL HG22 H 1 0.900 0.020 . 2 . . . . A 10 VAL HG22 . 34267 1 61 . 1 1 10 10 VAL HG23 H 1 0.900 0.020 . 2 . . . . A 10 VAL HG23 . 34267 1 62 . 1 1 11 11 PRO HA H 1 4.014 0.020 . 1 . . . . A 11 PRO HA . 34267 1 63 . 1 1 11 11 PRO HB2 H 1 1.927 0.020 . 2 . . . . A 11 PRO HB2 . 34267 1 64 . 1 1 11 11 PRO HB3 H 1 2.292 0.020 . 2 . . . . A 11 PRO HB3 . 34267 1 65 . 1 1 11 11 PRO HG2 H 1 1.740 0.020 . 2 . . . . A 11 PRO HG2 . 34267 1 66 . 1 1 11 11 PRO HG3 H 1 2.157 0.020 . 2 . . . . A 11 PRO HG3 . 34267 1 67 . 1 1 11 11 PRO HD2 H 1 3.767 0.020 . 2 . . . . A 11 PRO HD2 . 34267 1 68 . 1 1 11 11 PRO HD3 H 1 4.073 0.020 . 2 . . . . A 11 PRO HD3 . 34267 1 69 . 1 1 12 12 GLY H H 1 9.192 0.020 . 1 . . . . A 12 GLY H . 34267 1 70 . 1 1 12 12 GLY HA2 H 1 4.326 0.020 . 2 . . . . A 12 GLY HA2 . 34267 1 71 . 1 1 12 12 GLY HA3 H 1 3.782 0.020 . 2 . . . . A 12 GLY HA3 . 34267 1 72 . 1 1 13 13 LYS H H 1 7.538 0.020 . 1 . . . . A 13 LYS H . 34267 1 73 . 1 1 13 13 LYS HA H 1 4.494 0.020 . 1 . . . . A 13 LYS HA . 34267 1 74 . 1 1 13 13 LYS HB2 H 1 1.800 0.020 . 2 . . . . A 13 LYS HB2 . 34267 1 75 . 1 1 13 13 LYS HB3 H 1 2.029 0.020 . 2 . . . . A 13 LYS HB3 . 34267 1 76 . 1 1 13 13 LYS HG2 H 1 1.281 0.020 . 2 . . . . A 13 LYS HG2 . 34267 1 77 . 1 1 13 13 LYS HG3 H 1 1.421 0.020 . 2 . . . . A 13 LYS HG3 . 34267 1 78 . 1 1 13 13 LYS HD2 H 1 1.604 0.020 . 1 . . . . A 13 LYS HD2 . 34267 1 79 . 1 1 13 13 LYS HD3 H 1 1.604 0.020 . 1 . . . . A 13 LYS HD3 . 34267 1 80 . 1 1 13 13 LYS HE2 H 1 2.939 0.020 . 2 . . . . A 13 LYS HE2 . 34267 1 81 . 1 1 13 13 LYS HE3 H 1 2.988 0.020 . 2 . . . . A 13 LYS HE3 . 34267 1 82 . 1 1 14 14 ASN H H 1 8.804 0.020 . 1 . . . . A 14 ASN H . 34267 1 83 . 1 1 14 14 ASN HA H 1 4.722 0.020 . 1 . . . . A 14 ASN HA . 34267 1 84 . 1 1 14 14 ASN HB2 H 1 2.717 0.020 . 2 . . . . A 14 ASN HB2 . 34267 1 85 . 1 1 14 14 ASN HB3 H 1 3.081 0.020 . 2 . . . . A 14 ASN HB3 . 34267 1 86 . 1 1 14 14 ASN HD21 H 1 7.600 0.020 . 1 . . . . A 14 ASN HD21 . 34267 1 87 . 1 1 14 14 ASN HD22 H 1 6.890 0.020 . 1 . . . . A 14 ASN HD22 . 34267 1 88 . 1 1 15 15 GLU H H 1 9.029 0.020 . 1 . . . . A 15 GLU H . 34267 1 89 . 1 1 15 15 GLU HA H 1 4.278 0.020 . 1 . . . . A 15 GLU HA . 34267 1 90 . 1 1 15 15 GLU HB2 H 1 2.018 0.020 . 2 . . . . A 15 GLU HB2 . 34267 1 91 . 1 1 15 15 GLU HB3 H 1 2.105 0.020 . 2 . . . . A 15 GLU HB3 . 34267 1 92 . 1 1 15 15 GLU HG2 H 1 2.261 0.020 . 1 . . . . A 15 GLU HG2 . 34267 1 93 . 1 1 15 15 GLU HG3 H 1 2.261 0.020 . 1 . . . . A 15 GLU HG3 . 34267 1 94 . 1 1 16 16 CYS H H 1 8.547 0.020 . 1 . . . . A 16 CYS H . 34267 1 95 . 1 1 16 16 CYS HA H 1 5.178 0.020 . 1 . . . . A 16 CYS HA . 34267 1 96 . 1 1 16 16 CYS HB2 H 1 2.873 0.020 . 2 . . . . A 16 CYS HB2 . 34267 1 97 . 1 1 16 16 CYS HB3 H 1 3.064 0.020 . 2 . . . . A 16 CYS HB3 . 34267 1 98 . 1 1 17 17 CYS H H 1 9.147 0.020 . 1 . . . . A 17 CYS H . 34267 1 99 . 1 1 17 17 CYS HA H 1 4.542 0.020 . 1 . . . . A 17 CYS HA . 34267 1 100 . 1 1 17 17 CYS HB2 H 1 2.595 0.020 . 2 . . . . A 17 CYS HB2 . 34267 1 101 . 1 1 17 17 CYS HB3 H 1 3.464 0.020 . 2 . . . . A 17 CYS HB3 . 34267 1 102 . 1 1 18 18 SER H H 1 8.256 0.020 . 1 . . . . A 18 SER H . 34267 1 103 . 1 1 18 18 SER HA H 1 4.256 0.020 . 1 . . . . A 18 SER HA . 34267 1 104 . 1 1 18 18 SER HB2 H 1 3.863 0.020 . 2 . . . . A 18 SER HB2 . 34267 1 105 . 1 1 18 18 SER HB3 H 1 3.888 0.020 . 2 . . . . A 18 SER HB3 . 34267 1 106 . 1 1 19 19 GLY H H 1 8.952 0.020 . 1 . . . . A 19 GLY H . 34267 1 107 . 1 1 19 19 GLY HA2 H 1 4.397 0.020 . 2 . . . . A 19 GLY HA2 . 34267 1 108 . 1 1 19 19 GLY HA3 H 1 3.716 0.020 . 2 . . . . A 19 GLY HA3 . 34267 1 109 . 1 1 20 20 LEU H H 1 8.189 0.020 . 1 . . . . A 20 LEU H . 34267 1 110 . 1 1 20 20 LEU HA H 1 5.376 0.020 . 1 . . . . A 20 LEU HA . 34267 1 111 . 1 1 20 20 LEU HB2 H 1 1.311 0.020 . 2 . . . . A 20 LEU HB2 . 34267 1 112 . 1 1 20 20 LEU HB3 H 1 2.296 0.020 . 2 . . . . A 20 LEU HB3 . 34267 1 113 . 1 1 20 20 LEU HG H 1 1.469 0.020 . 1 . . . . A 20 LEU HG . 34267 1 114 . 1 1 20 20 LEU HD11 H 1 0.913 0.020 . 2 . . . . A 20 LEU HD11 . 34267 1 115 . 1 1 20 20 LEU HD12 H 1 0.913 0.020 . 2 . . . . A 20 LEU HD12 . 34267 1 116 . 1 1 20 20 LEU HD13 H 1 0.913 0.020 . 2 . . . . A 20 LEU HD13 . 34267 1 117 . 1 1 20 20 LEU HD21 H 1 0.869 0.020 . 2 . . . . A 20 LEU HD21 . 34267 1 118 . 1 1 20 20 LEU HD22 H 1 0.869 0.020 . 2 . . . . A 20 LEU HD22 . 34267 1 119 . 1 1 20 20 LEU HD23 H 1 0.869 0.020 . 2 . . . . A 20 LEU HD23 . 34267 1 120 . 1 1 21 21 THR H H 1 9.292 0.020 . 1 . . . . A 21 THR H . 34267 1 121 . 1 1 21 21 THR HA H 1 4.623 0.020 . 1 . . . . A 21 THR HA . 34267 1 122 . 1 1 21 21 THR HB H 1 3.983 0.020 . 1 . . . . A 21 THR HB . 34267 1 123 . 1 1 21 21 THR HG21 H 1 1.024 0.020 . 1 . . . . A 21 THR HG21 . 34267 1 124 . 1 1 21 21 THR HG22 H 1 1.024 0.020 . 1 . . . . A 21 THR HG22 . 34267 1 125 . 1 1 21 21 THR HG23 H 1 1.024 0.020 . 1 . . . . A 21 THR HG23 . 34267 1 126 . 1 1 22 22 CYS H H 1 8.832 0.020 . 1 . . . . A 22 CYS H . 34267 1 127 . 1 1 22 22 CYS HA H 1 4.678 0.020 . 1 . . . . A 22 CYS HA . 34267 1 128 . 1 1 22 22 CYS HB2 H 1 2.983 0.020 . 2 . . . . A 22 CYS HB2 . 34267 1 129 . 1 1 22 22 CYS HB3 H 1 3.188 0.020 . 2 . . . . A 22 CYS HB3 . 34267 1 130 . 1 1 23 23 SER H H 1 8.348 0.020 . 1 . . . . A 23 SER H . 34267 1 131 . 1 1 23 23 SER HA H 1 4.486 0.020 . 1 . . . . A 23 SER HA . 34267 1 132 . 1 1 23 23 SER HB2 H 1 3.753 0.020 . 2 . . . . A 23 SER HB2 . 34267 1 133 . 1 1 23 23 SER HB3 H 1 4.048 0.020 . 2 . . . . A 23 SER HB3 . 34267 1 134 . 1 1 24 24 ASN H H 1 9.092 0.020 . 1 . . . . A 24 ASN H . 34267 1 135 . 1 1 24 24 ASN HA H 1 4.275 0.020 . 1 . . . . A 24 ASN HA . 34267 1 136 . 1 1 24 24 ASN HB2 H 1 2.705 0.020 . 2 . . . . A 24 ASN HB2 . 34267 1 137 . 1 1 24 24 ASN HB3 H 1 2.791 0.020 . 2 . . . . A 24 ASN HB3 . 34267 1 138 . 1 1 24 24 ASN HD21 H 1 7.620 0.020 . 1 . . . . A 24 ASN HD21 . 34267 1 139 . 1 1 24 24 ASN HD22 H 1 6.980 0.020 . 1 . . . . A 24 ASN HD22 . 34267 1 140 . 1 1 25 25 LYS H H 1 7.893 0.020 . 1 . . . . A 25 LYS H . 34267 1 141 . 1 1 25 25 LYS HA H 1 4.008 0.020 . 1 . . . . A 25 LYS HA . 34267 1 142 . 1 1 25 25 LYS HB2 H 1 1.211 0.020 . 2 . . . . A 25 LYS HB2 . 34267 1 143 . 1 1 25 25 LYS HB3 H 1 1.515 0.020 . 2 . . . . A 25 LYS HB3 . 34267 1 144 . 1 1 25 25 LYS HG2 H 1 0.844 0.020 . 2 . . . . A 25 LYS HG2 . 34267 1 145 . 1 1 25 25 LYS HG3 H 1 1.072 0.020 . 2 . . . . A 25 LYS HG3 . 34267 1 146 . 1 1 25 25 LYS HD2 H 1 1.521 0.020 . 1 . . . . A 25 LYS HD2 . 34267 1 147 . 1 1 25 25 LYS HD3 H 1 1.521 0.020 . 1 . . . . A 25 LYS HD3 . 34267 1 148 . 1 1 25 25 LYS HE2 H 1 2.863 0.020 . 1 . . . . A 25 LYS HE2 . 34267 1 149 . 1 1 25 25 LYS HE3 H 1 2.863 0.020 . 1 . . . . A 25 LYS HE3 . 34267 1 150 . 1 1 26 26 HIS H H 1 7.680 0.020 . 1 . . . . A 26 HIS H . 34267 1 151 . 1 1 26 26 HIS HA H 1 4.256 0.020 . 1 . . . . A 26 HIS HA . 34267 1 152 . 1 1 26 26 HIS HB2 H 1 1.409 0.020 . 2 . . . . A 26 HIS HB2 . 34267 1 153 . 1 1 26 26 HIS HB3 H 1 1.523 0.020 . 2 . . . . A 26 HIS HB3 . 34267 1 154 . 1 1 26 26 HIS HD2 H 1 7.160 0.020 . 1 . . . . A 26 HIS HD2 . 34267 1 155 . 1 1 26 26 HIS HE1 H 1 8.600 0.020 . 1 . . . . A 26 HIS HE1 . 34267 1 156 . 1 1 27 27 LYS H H 1 8.188 0.020 . 1 . . . . A 27 LYS H . 34267 1 157 . 1 1 27 27 LYS HA H 1 3.992 0.020 . 1 . . . . A 27 LYS HA . 34267 1 158 . 1 1 27 27 LYS HB2 H 1 2.018 0.020 . 2 . . . . A 27 LYS HB2 . 34267 1 159 . 1 1 27 27 LYS HB3 H 1 2.348 0.020 . 2 . . . . A 27 LYS HB3 . 34267 1 160 . 1 1 27 27 LYS HG2 H 1 1.219 0.020 . 1 . . . . A 27 LYS HG2 . 34267 1 161 . 1 1 27 27 LYS HG3 H 1 1.219 0.020 . 1 . . . . A 27 LYS HG3 . 34267 1 162 . 1 1 27 27 LYS HD2 H 1 1.607 0.020 . 2 . . . . A 27 LYS HD2 . 34267 1 163 . 1 1 27 27 LYS HD3 H 1 1.709 0.020 . 2 . . . . A 27 LYS HD3 . 34267 1 164 . 1 1 27 27 LYS HE2 H 1 2.975 0.020 . 1 . . . . A 27 LYS HE2 . 34267 1 165 . 1 1 27 27 LYS HE3 H 1 2.975 0.020 . 1 . . . . A 27 LYS HE3 . 34267 1 166 . 1 1 28 28 TRP H H 1 6.930 0.020 . 1 . . . . A 28 TRP H . 34267 1 167 . 1 1 28 28 TRP HA H 1 5.586 0.020 . 1 . . . . A 28 TRP HA . 34267 1 168 . 1 1 28 28 TRP HB2 H 1 2.531 0.020 . 2 . . . . A 28 TRP HB2 . 34267 1 169 . 1 1 28 28 TRP HB3 H 1 3.093 0.020 . 2 . . . . A 28 TRP HB3 . 34267 1 170 . 1 1 28 28 TRP HD1 H 1 6.890 0.020 . 1 . . . . A 28 TRP HD1 . 34267 1 171 . 1 1 28 28 TRP HE1 H 1 10.260 0.020 . 1 . . . . A 28 TRP HE1 . 34267 1 172 . 1 1 28 28 TRP HE3 H 1 7.350 0.020 . 1 . . . . A 28 TRP HE3 . 34267 1 173 . 1 1 28 28 TRP HZ2 H 1 7.010 0.020 . 1 . . . . A 28 TRP HZ2 . 34267 1 174 . 1 1 28 28 TRP HZ3 H 1 7.020 0.020 . 1 . . . . A 28 TRP HZ3 . 34267 1 175 . 1 1 28 28 TRP HH2 H 1 7.010 0.020 . 1 . . . . A 28 TRP HH2 . 34267 1 176 . 1 1 29 29 CYS H H 1 8.581 0.020 . 1 . . . . A 29 CYS H . 34267 1 177 . 1 1 29 29 CYS HA H 1 5.002 0.020 . 1 . . . . A 29 CYS HA . 34267 1 178 . 1 1 29 29 CYS HB2 H 1 2.691 0.020 . 2 . . . . A 29 CYS HB2 . 34267 1 179 . 1 1 29 29 CYS HB3 H 1 3.282 0.020 . 2 . . . . A 29 CYS HB3 . 34267 1 180 . 1 1 30 30 LYS H H 1 9.665 0.020 . 1 . . . . A 30 LYS H . 34267 1 181 . 1 1 30 30 LYS HA H 1 5.020 0.020 . 1 . . . . A 30 LYS HA . 34267 1 182 . 1 1 30 30 LYS HB2 H 1 1.827 0.020 . 2 . . . . A 30 LYS HB2 . 34267 1 183 . 1 1 30 30 LYS HB3 H 1 2.137 0.020 . 2 . . . . A 30 LYS HB3 . 34267 1 184 . 1 1 30 30 LYS HG2 H 1 1.310 0.020 . 2 . . . . A 30 LYS HG2 . 34267 1 185 . 1 1 30 30 LYS HG3 H 1 1.549 0.020 . 2 . . . . A 30 LYS HG3 . 34267 1 186 . 1 1 30 30 LYS HD2 H 1 1.704 0.020 . 2 . . . . A 30 LYS HD2 . 34267 1 187 . 1 1 30 30 LYS HD3 H 1 1.779 0.020 . 2 . . . . A 30 LYS HD3 . 34267 1 188 . 1 1 30 30 LYS HE2 H 1 2.921 0.020 . 1 . . . . A 30 LYS HE2 . 34267 1 189 . 1 1 30 30 LYS HE3 H 1 2.921 0.020 . 1 . . . . A 30 LYS HE3 . 34267 1 190 . 1 1 31 31 VAL H H 1 8.446 0.020 . 1 . . . . A 31 VAL H . 34267 1 191 . 1 1 31 31 VAL HA H 1 4.096 0.020 . 1 . . . . A 31 VAL HA . 34267 1 192 . 1 1 31 31 VAL HB H 1 2.087 0.020 . 1 . . . . A 31 VAL HB . 34267 1 193 . 1 1 31 31 VAL HG11 H 1 1.049 0.020 . 2 . . . . A 31 VAL HG11 . 34267 1 194 . 1 1 31 31 VAL HG12 H 1 1.049 0.020 . 2 . . . . A 31 VAL HG12 . 34267 1 195 . 1 1 31 31 VAL HG13 H 1 1.049 0.020 . 2 . . . . A 31 VAL HG13 . 34267 1 196 . 1 1 31 31 VAL HG21 H 1 0.997 0.020 . 2 . . . . A 31 VAL HG21 . 34267 1 197 . 1 1 31 31 VAL HG22 H 1 0.997 0.020 . 2 . . . . A 31 VAL HG22 . 34267 1 198 . 1 1 31 31 VAL HG23 H 1 0.997 0.020 . 2 . . . . A 31 VAL HG23 . 34267 1 199 . 1 1 32 32 LEU H H 1 8.173 0.020 . 1 . . . . A 32 LEU H . 34267 1 200 . 1 1 32 32 LEU HA H 1 4.317 0.020 . 1 . . . . A 32 LEU HA . 34267 1 201 . 1 1 32 32 LEU HB2 H 1 1.213 0.020 . 2 . . . . A 32 LEU HB2 . 34267 1 202 . 1 1 32 32 LEU HB3 H 1 1.604 0.020 . 2 . . . . A 32 LEU HB3 . 34267 1 203 . 1 1 32 32 LEU HG H 1 1.431 0.020 . 1 . . . . A 32 LEU HG . 34267 1 204 . 1 1 32 32 LEU HD11 H 1 0.909 0.020 . 2 . . . . A 32 LEU HD11 . 34267 1 205 . 1 1 32 32 LEU HD12 H 1 0.909 0.020 . 2 . . . . A 32 LEU HD12 . 34267 1 206 . 1 1 32 32 LEU HD13 H 1 0.909 0.020 . 2 . . . . A 32 LEU HD13 . 34267 1 207 . 1 1 32 32 LEU HD21 H 1 0.882 0.020 . 2 . . . . A 32 LEU HD21 . 34267 1 208 . 1 1 32 32 LEU HD22 H 1 0.882 0.020 . 2 . . . . A 32 LEU HD22 . 34267 1 209 . 1 1 32 32 LEU HD23 H 1 0.882 0.020 . 2 . . . . A 32 LEU HD23 . 34267 1 210 . 1 1 33 33 LEU H H 1 8.281 0.020 . 1 . . . . A 33 LEU H . 34267 1 211 . 1 1 33 33 LEU HA H 1 4.390 0.020 . 1 . . . . A 33 LEU HA . 34267 1 212 . 1 1 33 33 LEU HB2 H 1 1.585 0.020 . 2 . . . . A 33 LEU HB2 . 34267 1 213 . 1 1 33 33 LEU HB3 H 1 1.676 0.020 . 2 . . . . A 33 LEU HB3 . 34267 1 214 . 1 1 33 33 LEU HG H 1 1.640 0.020 . 1 . . . . A 33 LEU HG . 34267 1 215 . 1 1 33 33 LEU HD11 H 1 0.954 0.020 . 2 . . . . A 33 LEU HD11 . 34267 1 216 . 1 1 33 33 LEU HD12 H 1 0.954 0.020 . 2 . . . . A 33 LEU HD12 . 34267 1 217 . 1 1 33 33 LEU HD13 H 1 0.954 0.020 . 2 . . . . A 33 LEU HD13 . 34267 1 218 . 1 1 33 33 LEU HD21 H 1 0.893 0.020 . 2 . . . . A 33 LEU HD21 . 34267 1 219 . 1 1 33 33 LEU HD22 H 1 0.893 0.020 . 2 . . . . A 33 LEU HD22 . 34267 1 220 . 1 1 33 33 LEU HD23 H 1 0.893 0.020 . 2 . . . . A 33 LEU HD23 . 34267 1 stop_ save_