data_4937 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4937 _Entry.Title ; 1H chemical shifts for 'Hairpinless' mutant of omega-atracotoxin-Hv1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-01-10 _Entry.Accession_date 2001-01-10 _Entry.Last_release_date 2001-01-10 _Entry.Original_release_date 2001-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Jamie Fletcher . I. . . 4937 2 Glenn King . F. . . 4937 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4937 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 127 4937 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-01-23 . original BMRB . 4937 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4233 '1H Chemical Shift Assignments for Omega-Atracotoxin-Hv1a' 4937 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4937 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Functional significance of the beta-hairpin in the insecticidal neurotoxin omega-atracotoxin-Hv1a ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details 'For related publications, see references in saveframes ref_1 and ref_2.' 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 Hugo Tedford . W. . . 4937 1 2 Jamie Fletcher . I. . . 4937 1 3 Glenn King . F. . . 4937 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID atracotoxin 4937 1 beta-hairpin 4937 1 'cystine knot' 4937 1 omega-atracotoxin-1 4937 1 omega-atracotoxin-Hv1a 4937 1 stop_ save_ save_Ref_1 _Citation.Sf_category citations _Citation.Sf_framecode Ref_1 _Citation.Entry_ID 4937 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9228949 _Citation.Full_citation ; Fletcher JI, Smith R, O'Donoghue SI, Nilges M, Connor M, Howden ME, Christie MJ, King GF. The structure of a novel insecticidal neurotoxin, omega-atracotoxin-HV1, from the venom of an Australian funnel web spider. Nat Struct Biol. 1997 Jul;4(7):559-66. ; _Citation.Title ; The structure of a novel insecticidal neurotoxin, omega-atracotoxin-HV1, from the venom of an Australian funnel web spider. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Biol.' _Citation.Journal_name_full 'Nature structural biology' _Citation.Journal_volume 4 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1072-8368 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 559 _Citation.Page_last 566 _Citation.Year 1997 _Citation.Details ; A family of potent insecticidal toxins has recently been isolated from the venom of Australian funnel web spiders. Among these is the 37-residue peptide omega-atracotoxin-HV1 (omega-ACTX-HV1) from Hadronyche versuta. We have chemically synthesized and folded omega-ACTX-HV1, shown that it is neurotoxic, ascertained its disulphide bonding pattern, and determined its three-dimensional solution structure using NMR spectroscopy. The structure consists of a solvent-accessible beta-hairpin protruding from a disulphide-bonded globular core comprising four beta-turns. The three intramolecular disulphide bonds from a cystine knot motif similar to that seen in several other neurotoxic peptides. Despite limited sequence identity, omega-ACTX-HV1 displays significant structural homology with the omega-agatoxins and omega-conotoxins, both of which are vertebrate calcium channel antagonists; however, in contrast with these toxins, we show that omega-ACTX-HV1 inhibits insect, but not mammalian, voltage-gated calcium channel currents. ; 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 J.I. Fletcher J. I. . . 4937 2 2 R. Smith R. . . . 4937 2 3 S.I. O'Donoghue S. I. . . 4937 2 4 M. Nilges M. . . . 4937 2 5 M. Connor M. . . . 4937 2 6 M.E. Howden M. E. . . 4937 2 7 M.J. Christie M. J. . . 4937 2 8 G.F. King G. F. . . 4937 2 stop_ save_ save_Ref_2 _Citation.Sf_category citations _Citation.Sf_framecode Ref_2 _Citation.Entry_ID 4937 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10491095 _Citation.Full_citation ; Wang X, Smith R, Fletcher JI, Wilson H, Wood CJ, Howden ME, King GF. Structure-function studies of omega-atracotoxin, a potent antagonist of insect voltage-gated calcium channels. Eur J Biochem. 1999 Sep;264(2):488-94. ; _Citation.Title ; Structure-function studies of omega-atracotoxin, a potent antagonist of insect voltage-gated calcium channels. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European journal of biochemistry / FEBS' _Citation.Journal_volume 264 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0014-2956 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 488 _Citation.Page_last 494 _Citation.Year 1999 _Citation.Details ; The omega-atracotoxins are a family of 36 to 37-residue peptide neurotoxins that block insect but not mammalian voltage-gated calcium channels. The high phylogenetic specificity of these toxins recommends them as lead compounds for targeting insects that have developed resistance to chemical pesticides. We have begun to examine structure-function relationships in the omega-atracotoxins in order to explore the molecular basis of their activity and phylogenetic specificity. By probing the venom of the Blue Mountains funnel-web spider, Hadronyche versuta, for insecticidal toxins with masses close to that of omega-atracotoxin-Hv1a (omega-ACTX-Hv1a), we have isolated and sequenced five additional omega-atracotoxins. Five of the six omega-atracotoxins isolated from the venom of H. versuta (omega-ACTX-Hv1a to -Hv1e) differ from one another by only 1-3 residues and have similar insecticidal potencies. In contrast, omega-ACTX-Hv1f differs from the other toxins by up to 10 residues and it has markedly reduced insecticidal potency, thus providing information on key functional residues. The new atracotoxin sequences have revealed that the three N-terminal residues are highly conserved. Despite the fact that these residues are structurally disordered in solution we show here, by a series of N-terminal truncations, that they contribute significantly to insecticidal potency. However, loss of activity does not correlate with deletion of highly conserved residues, which leads us to propose that the disposition of the N-terminal charge, rather than the chemical properties of the N-terminal residues themselves, may be critical for the activity of omega-atracotoxin on insect calcium channels. ; 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 X. Wang X. . . . 4937 3 2 R. Smith R. . . . 4937 3 3 J.I. Fletcher J. I. . . 4937 3 4 H. Wilson H. . . . 4937 3 5 C.J. Wood C. J. . . 4937 3 6 M.E. Howden M. E. . . 4937 3 7 G.F. King G. F. . . 4937 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_Hairpinless_omega-ACTX-Hv1a _Assembly.Sf_category assembly _Assembly.Sf_framecode Hairpinless_omega-ACTX-Hv1a _Assembly.Entry_ID 4937 _Assembly.ID 1 _Assembly.Name "'Hairpinless' omega-ACTX-Hv1a monomer" _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4937 1 stop_ 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 'hairpinless monomer' 1 $hairpinless_monomer . . . native . . . . . 4937 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 1 1 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 4937 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 4937 1 3 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 4937 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1AXH . 'Atracotoxin-Hvi From Hadronyche Versuta (Australian Funnel-Web Spider, Nmr, 20 Structures' . . . . 4937 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID "'Hairpinless' omega-ACTX-Hv1a monomer" system 4937 1 'Hairpinless omega-ACTX-Hv1a' abbreviation 4937 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Hairpinless mutant is inactive' 4937 1 'Native toxin inhibits insect calcium channels' 4937 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hairpinless_monomer _Entity.Sf_category entity _Entity.Sf_framecode hairpinless_monomer _Entity.Entry_ID 4937 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hairpinless mutant of omega-atracotoxin-Hv1a' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CIPSGQPCPYNENCCSQSCT GGRCD ; _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 Hairpinless abbreviation 4937 1 'Hairpinless mutant of omega-atracotoxin-Hv1a' common 4937 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 . CYS . 4937 1 2 . ILE . 4937 1 3 . PRO . 4937 1 4 . SER . 4937 1 5 . GLY . 4937 1 6 . GLN . 4937 1 7 . PRO . 4937 1 8 . CYS . 4937 1 9 . PRO . 4937 1 10 . TYR . 4937 1 11 . ASN . 4937 1 12 . GLU . 4937 1 13 . ASN . 4937 1 14 . CYS . 4937 1 15 . CYS . 4937 1 16 . SER . 4937 1 17 . GLN . 4937 1 18 . SER . 4937 1 19 . CYS . 4937 1 20 . THR . 4937 1 21 . GLY . 4937 1 22 . GLY . 4937 1 23 . ARG . 4937 1 24 . CYS . 4937 1 25 . ASP . 4937 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 . CYS 1 1 4937 1 . ILE 2 2 4937 1 . PRO 3 3 4937 1 . SER 4 4 4937 1 . GLY 5 5 4937 1 . GLN 6 6 4937 1 . PRO 7 7 4937 1 . CYS 8 8 4937 1 . PRO 9 9 4937 1 . TYR 10 10 4937 1 . ASN 11 11 4937 1 . GLU 12 12 4937 1 . ASN 13 13 4937 1 . CYS 14 14 4937 1 . CYS 15 15 4937 1 . SER 16 16 4937 1 . GLN 17 17 4937 1 . SER 18 18 4937 1 . CYS 19 19 4937 1 . THR 20 20 4937 1 . GLY 21 21 4937 1 . GLY 22 22 4937 1 . ARG 23 23 4937 1 . CYS 24 24 4937 1 . ASP 25 25 4937 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 4937 _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 $hairpinless_monomer . 6904 organism . 'Hadronyche versuta' . . . Eukaryota Metazoa Hadronyche versuta . . . . . . . . . . . . . 4937 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 4937 _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 $hairpinless_monomer . 'chemical synthesis' . . . . . . . . . . . . . . . . 4937 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 4937 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hairpinless mutant of omega-atracotoxin-Hv1a' . . . 1 $hairpinless_monomer . . 3 . . mM . . . . 4937 1 2 chloramphenicol . . . . . . . 25 . . uM . . . . 4937 1 3 TSP . . . . . . . 0.1 . . mM . . . . 4937 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 4937 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.005 . M 4937 1 pH 4.9 0.05 n/a 4937 1 temperature 298 0.5 K 4937 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4937 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 4937 1 'data processing' 4937 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4937 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 4937 2 'data processing' 4937 2 'peak integration' 4937 2 'spectral analysis' 4937 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4937 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4937 _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 Bruker DRX . 600 . . . 4937 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 4937 _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 NOESY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4937 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4937 1 3 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4937 1 4 '2D 1H-1H E.COSY' . . . . . . . . . . . 1 $Sample_1 . . . 1 $Ex-cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4937 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4937 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 4937 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4937 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 NOESY' 1 $Sample_1 . 4937 1 2 '2D 1H-1H TOCSY' 1 $Sample_1 . 4937 1 3 '2D 1H-1H DQF-COSY' 1 $Sample_1 . 4937 1 4 '2D 1H-1H E.COSY' 1 $Sample_1 . 4937 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 CYS HA H 1 4.58 0.02 . 1 . . . . . . . . . 4937 1 2 . 1 1 1 1 CYS HB2 H 1 3.32 0.02 . 2 . . . . . . . . . 4937 1 3 . 1 1 1 1 CYS HB3 H 1 3.10 0.02 . 2 . . . . . . . . . 4937 1 4 . 1 1 2 2 ILE H H 1 9.25 0.02 . 1 . . . . . . . . . 4937 1 5 . 1 1 2 2 ILE HA H 1 4.52 0.02 . 1 . . . . . . . . . 4937 1 6 . 1 1 2 2 ILE HB H 1 1.92 0.02 . 1 . . . . . . . . . 4937 1 7 . 1 1 2 2 ILE HG21 H 1 1.16 0.02 . 1 . . . . . . . . . 4937 1 8 . 1 1 2 2 ILE HG22 H 1 1.16 0.02 . 1 . . . . . . . . . 4937 1 9 . 1 1 2 2 ILE HG23 H 1 1.16 0.02 . 1 . . . . . . . . . 4937 1 10 . 1 1 2 2 ILE HG12 H 1 1.70 0.02 . 2 . . . . . . . . . 4937 1 11 . 1 1 2 2 ILE HD11 H 1 1.02 0.02 . 1 . . . . . . . . . 4937 1 12 . 1 1 2 2 ILE HD12 H 1 1.02 0.02 . 1 . . . . . . . . . 4937 1 13 . 1 1 2 2 ILE HD13 H 1 1.02 0.02 . 1 . . . . . . . . . 4937 1 14 . 1 1 3 3 PRO HA H 1 4.49 0.02 . 1 . . . . . . . . . 4937 1 15 . 1 1 3 3 PRO HB2 H 1 1.95 0.02 . 1 . . . . . . . . . 4937 1 16 . 1 1 3 3 PRO HB3 H 1 2.07 0.02 . 1 . . . . . . . . . 4937 1 17 . 1 1 3 3 PRO HG2 H 1 2.43 0.02 . 1 . . . . . . . . . 4937 1 18 . 1 1 3 3 PRO HG3 H 1 2.43 0.02 . 1 . . . . . . . . . 4937 1 19 . 1 1 3 3 PRO HD2 H 1 4.25 0.02 . 2 . . . . . . . . . 4937 1 20 . 1 1 3 3 PRO HD3 H 1 3.64 0.02 . 2 . . . . . . . . . 4937 1 21 . 1 1 4 4 SER H H 1 8.53 0.02 . 1 . . . . . . . . . 4937 1 22 . 1 1 4 4 SER HA H 1 3.87 0.02 . 1 . . . . . . . . . 4937 1 23 . 1 1 4 4 SER HB2 H 1 3.66 0.02 . 1 . . . . . . . . . 4937 1 24 . 1 1 4 4 SER HB3 H 1 3.66 0.02 . 1 . . . . . . . . . 4937 1 25 . 1 1 5 5 GLY H H 1 9.70 0.02 . 1 . . . . . . . . . 4937 1 26 . 1 1 5 5 GLY HA2 H 1 4.42 0.02 . 2 . . . . . . . . . 4937 1 27 . 1 1 5 5 GLY HA3 H 1 3.68 0.02 . 2 . . . . . . . . . 4937 1 28 . 1 1 6 6 GLN H H 1 7.42 0.02 . 1 . . . . . . . . . 4937 1 29 . 1 1 6 6 GLN HA H 1 4.74 0.02 . 1 . . . . . . . . . 4937 1 30 . 1 1 6 6 GLN HB2 H 1 2.19 0.02 . 1 . . . . . . . . . 4937 1 31 . 1 1 6 6 GLN HB3 H 1 2.04 0.02 . 1 . . . . . . . . . 4937 1 32 . 1 1 6 6 GLN HG2 H 1 2.37 0.02 . 2 . . . . . . . . . 4937 1 33 . 1 1 6 6 GLN HG3 H 1 2.26 0.02 . 2 . . . . . . . . . 4937 1 34 . 1 1 7 7 PRO HA H 1 4.97 0.02 . 1 . . . . . . . . . 4937 1 35 . 1 1 7 7 PRO HB2 H 1 1.80 0.02 . 1 . . . . . . . . . 4937 1 36 . 1 1 7 7 PRO HB3 H 1 2.15 0.02 . 1 . . . . . . . . . 4937 1 37 . 1 1 7 7 PRO HG2 H 1 2.38 0.02 . 2 . . . . . . . . . 4937 1 38 . 1 1 7 7 PRO HG3 H 1 1.92 0.02 . 2 . . . . . . . . . 4937 1 39 . 1 1 7 7 PRO HD2 H 1 3.84 0.02 . 2 . . . . . . . . . 4937 1 40 . 1 1 7 7 PRO HD3 H 1 3.64 0.02 . 2 . . . . . . . . . 4937 1 41 . 1 1 8 8 CYS H H 1 8.08 0.02 . 1 . . . . . . . . . 4937 1 42 . 1 1 8 8 CYS HA H 1 5.05 0.02 . 1 . . . . . . . . . 4937 1 43 . 1 1 8 8 CYS HB2 H 1 3.28 0.02 . 2 . . . . . . . . . 4937 1 44 . 1 1 8 8 CYS HB3 H 1 2.76 0.02 . 2 . . . . . . . . . 4937 1 45 . 1 1 9 9 PRO HA H 1 4.44 0.02 . 1 . . . . . . . . . 4937 1 46 . 1 1 9 9 PRO HB2 H 1 1.98 0.02 . 1 . . . . . . . . . 4937 1 47 . 1 1 9 9 PRO HB3 H 1 2.02 0.02 . 1 . . . . . . . . . 4937 1 48 . 1 1 9 9 PRO HG2 H 1 1.76 0.02 . 2 . . . . . . . . . 4937 1 49 . 1 1 9 9 PRO HG3 H 1 1.57 0.02 . 2 . . . . . . . . . 4937 1 50 . 1 1 9 9 PRO HD2 H 1 3.68 0.02 . 2 . . . . . . . . . 4937 1 51 . 1 1 9 9 PRO HD3 H 1 3.47 0.02 . 2 . . . . . . . . . 4937 1 52 . 1 1 10 10 TYR HA H 1 3.79 0.02 . 1 . . . . . . . . . 4937 1 53 . 1 1 10 10 TYR HB2 H 1 2.54 0.02 . 2 . . . . . . . . . 4937 1 54 . 1 1 10 10 TYR HB3 H 1 2.16 0.02 . 2 . . . . . . . . . 4937 1 55 . 1 1 10 10 TYR HD1 H 1 7.18 0.02 . 1 . . . . . . . . . 4937 1 56 . 1 1 10 10 TYR HD2 H 1 7.18 0.02 . 1 . . . . . . . . . 4937 1 57 . 1 1 10 10 TYR HE1 H 1 6.81 0.02 . 1 . . . . . . . . . 4937 1 58 . 1 1 10 10 TYR HE2 H 1 6.81 0.02 . 1 . . . . . . . . . 4937 1 59 . 1 1 11 11 ASN H H 1 8.83 0.02 . 1 . . . . . . . . . 4937 1 60 . 1 1 11 11 ASN HA H 1 4.24 0.02 . 1 . . . . . . . . . 4937 1 61 . 1 1 11 11 ASN HB2 H 1 2.94 0.02 . 2 . . . . . . . . . 4937 1 62 . 1 1 11 11 ASN HB3 H 1 2.77 0.02 . 2 . . . . . . . . . 4937 1 63 . 1 1 11 11 ASN HD21 H 1 7.84 0.02 . 2 . . . . . . . . . 4937 1 64 . 1 1 11 11 ASN HD22 H 1 7.00 0.02 . 2 . . . . . . . . . 4937 1 65 . 1 1 12 12 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . . 4937 1 66 . 1 1 12 12 GLU HB2 H 1 2.10 0.02 . 2 . . . . . . . . . 4937 1 67 . 1 1 12 12 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . . 4937 1 68 . 1 1 12 12 GLU HG2 H 1 2.43 0.02 . 2 . . . . . . . . . 4937 1 69 . 1 1 12 12 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . . 4937 1 70 . 1 1 13 13 ASN H H 1 7.71 0.02 . 1 . . . . . . . . . 4937 1 71 . 1 1 13 13 ASN HA H 1 4.71 0.02 . 1 . . . . . . . . . 4937 1 72 . 1 1 13 13 ASN HB2 H 1 3.08 0.02 . 2 . . . . . . . . . 4937 1 73 . 1 1 13 13 ASN HB3 H 1 2.52 0.02 . 2 . . . . . . . . . 4937 1 74 . 1 1 13 13 ASN HD21 H 1 7.45 0.02 . 2 . . . . . . . . . 4937 1 75 . 1 1 13 13 ASN HD22 H 1 7.00 0.02 . 2 . . . . . . . . . 4937 1 76 . 1 1 14 14 CYS H H 1 8.09 0.02 . 1 . . . . . . . . . 4937 1 77 . 1 1 14 14 CYS HA H 1 5.02 0.02 . 1 . . . . . . . . . 4937 1 78 . 1 1 14 14 CYS HB2 H 1 3.48 0.02 . 1 . . . . . . . . . 4937 1 79 . 1 1 14 14 CYS HB3 H 1 2.71 0.02 . 1 . . . . . . . . . 4937 1 80 . 1 1 15 15 CYS H H 1 9.85 0.02 . 1 . . . . . . . . . 4937 1 81 . 1 1 15 15 CYS HA H 1 4.54 0.02 . 1 . . . . . . . . . 4937 1 82 . 1 1 15 15 CYS HB2 H 1 3.31 0.02 . 1 . . . . . . . . . 4937 1 83 . 1 1 15 15 CYS HB3 H 1 3.00 0.02 . 1 . . . . . . . . . 4937 1 84 . 1 1 16 16 SER H H 1 9.23 0.02 . 1 . . . . . . . . . 4937 1 85 . 1 1 16 16 SER HA H 1 4.21 0.02 . 1 . . . . . . . . . 4937 1 86 . 1 1 16 16 SER HB2 H 1 4.01 0.02 . 1 . . . . . . . . . 4937 1 87 . 1 1 16 16 SER HB3 H 1 3.79 0.02 . 1 . . . . . . . . . 4937 1 88 . 1 1 17 17 GLN H H 1 7.77 0.02 . 1 . . . . . . . . . 4937 1 89 . 1 1 17 17 GLN HA H 1 3.99 0.02 . 1 . . . . . . . . . 4937 1 90 . 1 1 17 17 GLN HB2 H 1 2.34 0.02 . 2 . . . . . . . . . 4937 1 91 . 1 1 17 17 GLN HB3 H 1 2.23 0.02 . 2 . . . . . . . . . 4937 1 92 . 1 1 18 18 SER H H 1 7.22 0.02 . 1 . . . . . . . . . 4937 1 93 . 1 1 18 18 SER HA H 1 4.49 0.02 . 1 . . . . . . . . . 4937 1 94 . 1 1 18 18 SER HB2 H 1 3.74 0.02 . 2 . . . . . . . . . 4937 1 95 . 1 1 18 18 SER HB3 H 1 3.37 0.02 . 2 . . . . . . . . . 4937 1 96 . 1 1 19 19 CYS H H 1 9.10 0.02 . 1 . . . . . . . . . 4937 1 97 . 1 1 19 19 CYS HA H 1 4.94 0.02 . 1 . . . . . . . . . 4937 1 98 . 1 1 19 19 CYS HB2 H 1 2.93 0.02 . 1 . . . . . . . . . 4937 1 99 . 1 1 19 19 CYS HB3 H 1 2.93 0.02 . 1 . . . . . . . . . 4937 1 100 . 1 1 20 20 THR H H 1 8.50 0.02 . 1 . . . . . . . . . 4937 1 101 . 1 1 20 20 THR HA H 1 4.57 0.02 . 1 . . . . . . . . . 4937 1 102 . 1 1 20 20 THR HB H 1 4.18 0.02 . 1 . . . . . . . . . 4937 1 103 . 1 1 20 20 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . . 4937 1 104 . 1 1 20 20 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . . 4937 1 105 . 1 1 20 20 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . . 4937 1 106 . 1 1 21 21 GLY H H 1 9.38 0.02 . 1 . . . . . . . . . 4937 1 107 . 1 1 21 21 GLY HA2 H 1 3.90 0.02 . 2 . . . . . . . . . 4937 1 108 . 1 1 21 21 GLY HA3 H 1 3.82 0.02 . 2 . . . . . . . . . 4937 1 109 . 1 1 22 22 GLY H H 1 8.42 0.02 . 1 . . . . . . . . . 4937 1 110 . 1 1 22 22 GLY HA2 H 1 4.09 0.02 . 2 . . . . . . . . . 4937 1 111 . 1 1 22 22 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . . 4937 1 112 . 1 1 23 23 ARG H H 1 7.71 0.02 . 1 . . . . . . . . . 4937 1 113 . 1 1 23 23 ARG HA H 1 4.96 0.02 . 1 . . . . . . . . . 4937 1 114 . 1 1 23 23 ARG HB2 H 1 1.57 0.02 . 2 . . . . . . . . . 4937 1 115 . 1 1 23 23 ARG HB3 H 1 1.47 0.02 . 2 . . . . . . . . . 4937 1 116 . 1 1 23 23 ARG HG3 H 1 1.37 0.02 . 2 . . . . . . . . . 4937 1 117 . 1 1 23 23 ARG HD2 H 1 3.10 0.02 . 1 . . . . . . . . . 4937 1 118 . 1 1 23 23 ARG HD3 H 1 3.10 0.02 . 1 . . . . . . . . . 4937 1 119 . 1 1 23 23 ARG HE H 1 7.17 0.02 . 1 . . . . . . . . . 4937 1 120 . 1 1 24 24 CYS H H 1 8.95 0.02 . 1 . . . . . . . . . 4937 1 121 . 1 1 24 24 CYS HA H 1 5.12 0.02 . 1 . . . . . . . . . 4937 1 122 . 1 1 24 24 CYS HB2 H 1 3.47 0.02 . 1 . . . . . . . . . 4937 1 123 . 1 1 24 24 CYS HB3 H 1 2.94 0.02 . 1 . . . . . . . . . 4937 1 124 . 1 1 25 25 ASP H H 1 9.34 0.02 . 1 . . . . . . . . . 4937 1 125 . 1 1 25 25 ASP HA H 1 4.41 0.02 . 1 . . . . . . . . . 4937 1 126 . 1 1 25 25 ASP HB2 H 1 2.81 0.02 . 1 . . . . . . . . . 4937 1 127 . 1 1 25 25 ASP HB3 H 1 2.46 0.02 . 1 . . . . . . . . . 4937 1 stop_ save_