data_5702 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5702 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for Omega-atracotoxin-Hv1a at pH 6.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-02-18 _Entry.Accession_date 2003-02-18 _Entry.Last_release_date 2003-02-18 _Entry.Original_release_date 2003-02-18 _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 Hugo Tedford . W. . . 5702 2 Mark Maciejewski . W. . . 5702 3 Glenn King . F. . . 5702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 5702 '15N chemical shifts' 40 5702 '1H chemical shifts' 211 5702 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 . . 2003-03-21 . original BMRB . 5702 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4233 'H chemical shift by a different group' 5702 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5702 _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 ; 1H, 13C, and 15N Chemical Shift Assignments for Omega-atracotoxin-Hv1a at pH 6.0 ; _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 . 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. . . 5702 1 2 Nicolas Gilles . . . . 5702 1 3 Mark Maciejewski . W. . . 5702 1 4 Gerald Zamponi . W. . . 5702 1 5 Andre Menez . . . . 5702 1 6 Glenn King . F. . . 5702 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'calcium channel' 5702 1 'cystine knot' 5702 1 'insecticidal toxin' 5702 1 neurotoxin 5702 1 omega-atracotoxin-1 5702 1 stop_ save_ save_Ref_1 _Citation.Sf_category citations _Citation.Sf_framecode Ref_1 _Citation.Entry_ID 5702 _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. . . 5702 2 2 R. Smith R. . . . 5702 2 3 S.I O'Donoghue S. I. . . 5702 2 4 M. Nilges M. . . . 5702 2 5 M. Connor M. . . . 5702 2 6 M.E Howden M. E. . . 5702 2 7 M.J Christie M. J. . . 5702 2 8 G.F King G. F. . . 5702 2 stop_ save_ save_Ref_2 _Citation.Sf_category citations _Citation.Sf_framecode Ref_2 _Citation.Entry_ID 5702 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11313356 _Citation.Full_citation ; Tedford HW, Fletcher JI, King GF. Functional significance of the beta hairpin in the insecticidal neurotoxin omega-atracotoxin-Hv1a. J Biol Chem. 2001 Jul 13;276(28):26568-76. ; _Citation.Title ; Functional significance of the beta hairpin in the insecticidal neurotoxin omega-atracotoxin-Hv1a. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 276 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 26568 _Citation.Page_last 26576 _Citation.Year 2001 _Citation.Details ; omega-Atracotoxin-Hv1a is an insect-specific neurotoxin whose phylogenetic specificity derives from its ability to antagonize insect, but not vertebrate, voltage-gated calcium channels. In order to help understand its mechanism of action and to enhance its utility as a lead compound for insecticide development, we used a combination of protein engineering and site-directed mutagenesis to probe the toxin for key functional regions. First, we constructed a Hairpinless mutant in which the C-terminal beta-hairpin, which is highly conserved in this family of neurotoxins, was excised without affecting the fold of the residual disulfide-rich core of the toxin. The Hairpinless mutant was devoid of insecticidal activity, indicating the functional importance of the hairpin. We subsequently developed a highly efficient system for production of recombinant toxin and then probed the hairpin for key functional residues using alanine-scanning mutagenesis followed by a second round of mutagenesis based on initial "hits" from the alanine scan. This revealed that two spatially proximal residues, Asn(27) and Arg(35), form a contiguous molecular surface that is essential for toxin activity. We propose that this surface of the beta-hairpin is a key site for interaction of the toxin with 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 H.W Tedford H. W. . . 5702 3 2 J.I Fletcher J. I. . . 5702 3 3 G.F King G. F. . . 5702 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Omega-ACTX-Hv1a _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Omega-ACTX-Hv1a _Assembly.Entry_ID 5702 _Assembly.ID 1 _Assembly.Name Omega-atracotoxin-Hv1a _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 5702 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 Omega-ACTX-Hv1a 1 $Omega-ACTX-Hv1a . . . native . . . . . 5702 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 4 4 SG . 1 . 1 CYS 18 18 SG . . . . . . . . . . . . 5702 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5702 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 5702 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 . . . . . ; Current data collected at pH 6.0. 1axh data collected at pH 3.6. ; 5702 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Omega-ACTX-Hv1a abbreviation 5702 1 Omega-atracotoxin-Hv1a system 5702 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'insect calcium channel blocker' 5702 1 'insecticidal neurotoxin' 5702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Omega-ACTX-Hv1a _Entity.Sf_category entity _Entity.Sf_framecode Omega-ACTX-Hv1a _Entity.Entry_ID 5702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 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 ; SPTCIPSGQPCPYNENCCSQ SCTFKENENGNTVKRCD ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . BMRB 4233 . omega-atracotoxin-Hv1a . . . . . 100.00 37 100.00 100.00 1.34e-12 . . . . 5702 1 . . BMRB 4937 . 'Hairpinless mutant of omega-atracotoxin-Hv1a' . . . . . 54.05 25 100.00 100.00 1.29e-02 . . . . 5702 1 . . BMRB 6192 . Omega-atracotoxin-Hv1a . . . . . 100.00 37 100.00 100.00 1.34e-12 . . . . 5702 1 . . BMRB 6194 . Omega-atracotoxin-Hv1a . . . . . 100.00 37 100.00 100.00 1.34e-12 . . . . 5702 1 . . PDB 1AXH . 'Atracotoxin-Hvi From Hadronyche Versuta (Australian Funnel- Web Spider, Nmr, 20 Structures' . . . . . 100.00 37 100.00 100.00 1.34e-12 . . . . 5702 1 . . PDB 1HVW . 'Hairpinless Mutant Of Omega-Atracotoxin-Hv1a' . . . . . 54.05 25 100.00 100.00 1.29e-02 . . . . 5702 1 . . EMBL CAI79354 . 'omega atracotoxin [synthetic construct]' . . . . . 100.00 38 100.00 100.00 1.15e-12 . . . . 5702 1 . . GenBank ABP63656 . 'omega-atracotoxin-Ar1d [Atrax robustus]' . . . . . 100.00 78 100.00 100.00 8.27e-14 . . . . 5702 1 . . SWISS-PROT P56207 . 'Omega-atracotoxin-Hv1a (Omega-AcTx-Hv1a) (AcTx-Hv1)' . . . . . 100.00 37 100.00 100.00 1.34e-12 . . . . 5702 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Omega-ACTX-Hv1a abbreviation 5702 1 Omega-atracotoxin-Hv1a common 5702 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 . SER . 5702 1 2 . PRO . 5702 1 3 . THR . 5702 1 4 . CYS . 5702 1 5 . ILE . 5702 1 6 . PRO . 5702 1 7 . SER . 5702 1 8 . GLY . 5702 1 9 . GLN . 5702 1 10 . PRO . 5702 1 11 . CYS . 5702 1 12 . PRO . 5702 1 13 . TYR . 5702 1 14 . ASN . 5702 1 15 . GLU . 5702 1 16 . ASN . 5702 1 17 . CYS . 5702 1 18 . CYS . 5702 1 19 . SER . 5702 1 20 . GLN . 5702 1 21 . SER . 5702 1 22 . CYS . 5702 1 23 . THR . 5702 1 24 . PHE . 5702 1 25 . LYS . 5702 1 26 . GLU . 5702 1 27 . ASN . 5702 1 28 . GLU . 5702 1 29 . ASN . 5702 1 30 . GLY . 5702 1 31 . ASN . 5702 1 32 . THR . 5702 1 33 . VAL . 5702 1 34 . LYS . 5702 1 35 . ARG . 5702 1 36 . CYS . 5702 1 37 . ASP . 5702 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 . SER 1 1 5702 1 . PRO 2 2 5702 1 . THR 3 3 5702 1 . CYS 4 4 5702 1 . ILE 5 5 5702 1 . PRO 6 6 5702 1 . SER 7 7 5702 1 . GLY 8 8 5702 1 . GLN 9 9 5702 1 . PRO 10 10 5702 1 . CYS 11 11 5702 1 . PRO 12 12 5702 1 . TYR 13 13 5702 1 . ASN 14 14 5702 1 . GLU 15 15 5702 1 . ASN 16 16 5702 1 . CYS 17 17 5702 1 . CYS 18 18 5702 1 . SER 19 19 5702 1 . GLN 20 20 5702 1 . SER 21 21 5702 1 . CYS 22 22 5702 1 . THR 23 23 5702 1 . PHE 24 24 5702 1 . LYS 25 25 5702 1 . GLU 26 26 5702 1 . ASN 27 27 5702 1 . GLU 28 28 5702 1 . ASN 29 29 5702 1 . GLY 30 30 5702 1 . ASN 31 31 5702 1 . THR 32 32 5702 1 . VAL 33 33 5702 1 . LYS 34 34 5702 1 . ARG 35 35 5702 1 . CYS 36 36 5702 1 . ASP 37 37 5702 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 5702 _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 $Omega-ACTX-Hv1a . 6904 . . 'Hadronyche versuta' 'Blue Mountains Funnel-Web Spider' . . Eukaryota Metazoa Hadronyche versuta . . 'venom gland' . . . . . . . . . . 5702 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 5702 _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 $Omega-ACTX-Hv1a . 'recombinant technology' . . . . . . . . . . . . . . . ; GST-fusion expression system as described by Tedford et al. (2001) J. Biol. Chem. 276:26568-26576. ; 5702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5702 _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 Omega-atracotoxin-Hv1a '[U-13C; U-15N]' . . 1 $Omega-ACTX-Hv1a . . . 2 5 mM . . . . 5702 1 2 NaCl . . . . . . . 50 . . mM . . . . 5702 1 3 'sodium phosphate' . . . . . . . 20 . . mM . . . . 5702 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5702 _Sample.ID 2 _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 Omega-atracotoxin-Hv1a '[U-13C; U-15N]' . . 1 $Omega-ACTX-Hv1a . . . 2 5 mM . . . . 5702 2 2 D2O . . . . . . . 100 . . % . . . . 5702 2 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 5702 _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' 0.075 0.02 M 5702 1 pH 6.0 0.1 n/a 5702 1 temperature 298 1 K 5702 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5702 _Software.ID 1 _Software.Type . _Software.Name nmrPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral processing' 5702 1 stop_ save_ save_Xeasy _Software.Sf_category software _Software.Sf_framecode Xeasy _Software.Entry_ID 5702 _Software.ID 2 _Software.Type . _Software.Name Xeasy _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'resonance assignment' 5702 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 5702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5702 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 5702 _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 Varian INOVA . 500 . . . 5702 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 5702 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 5702 _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 '3D 1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 2 '3D 1H-13C HSQC-NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 3 '3D HNCACB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 4 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 5 '3D HNCACO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 6 '3D HCCH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 7 '3D (H)CCOHN-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 8 '3D 1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 9 '3D HNHA' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 10 '3D HNHB' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 1 11 '2D 1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5702 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 5702 _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 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 5702 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 5702 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 5702 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_CSR_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode CSR_1 _Assigned_chem_shift_list.Entry_ID 5702 _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 '3D 1H-15N NOESY-HSQC' 1 $sample_1 . 5702 1 2 '3D 1H-13C HSQC-NOESY' 1 $sample_1 . 5702 1 3 '3D HNCACB' 1 $sample_1 . 5702 1 4 '3D HNCO' 1 $sample_1 . 5702 1 5 '3D HNCACO' 1 $sample_1 . 5702 1 6 '3D HCCH-COSY' 1 $sample_1 . 5702 1 7 '3D (H)CCOHN-TOCSY' 1 $sample_1 . 5702 1 8 '3D 1H-15N TOCSY' 1 $sample_1 . 5702 1 9 '3D HNHA' 1 $sample_1 . 5702 1 10 '3D HNHB' 1 $sample_1 . 5702 1 11 '2D 1H-1H NOESY' 1 $sample_1 . 5702 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 2 2 PRO C C 13 177.3 0.2 . 1 . . . . . . . . . 5702 1 2 . 1 1 3 3 THR N N 15 113.7 0.2 . 1 . . . . . . . . . 5702 1 3 . 1 1 3 3 THR H H 1 8.28 0.02 . 1 . . . . . . . . . 5702 1 4 . 1 1 3 3 THR CA C 13 61.6 0.2 . 1 . . . . . . . . . 5702 1 5 . 1 1 3 3 THR HA H 1 4.40 0.02 . 1 . . . . . . . . . 5702 1 6 . 1 1 3 3 THR CB C 13 69.6 0.2 . 1 . . . . . . . . . 5702 1 7 . 1 1 3 3 THR HB H 1 4.28 0.02 . 1 . . . . . . . . . 5702 1 8 . 1 1 3 3 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . . 5702 1 9 . 1 1 3 3 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . . 5702 1 10 . 1 1 3 3 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . . 5702 1 11 . 1 1 3 3 THR CG2 C 13 21.6 0.2 . 1 . . . . . . . . . 5702 1 12 . 1 1 3 3 THR C C 13 174.1 0.2 . 1 . . . . . . . . . 5702 1 13 . 1 1 4 4 CYS N N 15 119.0 0.2 . 1 . . . . . . . . . 5702 1 14 . 1 1 4 4 CYS H H 1 8.03 0.02 . 1 . . . . . . . . . 5702 1 15 . 1 1 4 4 CYS CA C 13 54.1 0.2 . 1 . . . . . . . . . 5702 1 16 . 1 1 4 4 CYS HA H 1 4.82 0.02 . 1 . . . . . . . . . 5702 1 17 . 1 1 4 4 CYS CB C 13 42.5 0.2 . 1 . . . . . . . . . 5702 1 18 . 1 1 4 4 CYS HB2 H 1 2.97 0.02 . 1 . . . . . . . . . 5702 1 19 . 1 1 4 4 CYS HB3 H 1 3.20 0.02 . 1 . . . . . . . . . 5702 1 20 . 1 1 4 4 CYS C C 13 173.4 0.2 . 1 . . . . . . . . . 5702 1 21 . 1 1 5 5 ILE N N 15 122.8 0.2 . 1 . . . . . . . . . 5702 1 22 . 1 1 5 5 ILE H H 1 9.19 0.02 . 1 . . . . . . . . . 5702 1 23 . 1 1 5 5 ILE CA C 13 60.1 0.2 . 1 . . . . . . . . . 5702 1 24 . 1 1 5 5 ILE HA H 1 4.41 0.02 . 1 . . . . . . . . . 5702 1 25 . 1 1 5 5 ILE CB C 13 40.2 0.2 . 1 . . . . . . . . . 5702 1 26 . 1 1 5 5 ILE HB H 1 1.87 0.02 . 1 . . . . . . . . . 5702 1 27 . 1 1 5 5 ILE HG21 H 1 1.15 0.02 . 1 . . . . . . . . . 5702 1 28 . 1 1 5 5 ILE HG22 H 1 1.15 0.02 . 1 . . . . . . . . . 5702 1 29 . 1 1 5 5 ILE HG23 H 1 1.15 0.02 . 1 . . . . . . . . . 5702 1 30 . 1 1 5 5 ILE CG2 C 13 19.1 0.2 . 1 . . . . . . . . . 5702 1 31 . 1 1 5 5 ILE CG1 C 13 27.3 0.2 . 1 . . . . . . . . . 5702 1 32 . 1 1 5 5 ILE HG12 H 1 1.11 0.02 . 2 . . . . . . . . . 5702 1 33 . 1 1 5 5 ILE HG13 H 1 1.78 0.02 . 2 . . . . . . . . . 5702 1 34 . 1 1 5 5 ILE HD11 H 1 1.00 0.02 . 1 . . . . . . . . . 5702 1 35 . 1 1 5 5 ILE HD12 H 1 1.00 0.02 . 1 . . . . . . . . . 5702 1 36 . 1 1 5 5 ILE HD13 H 1 1.00 0.02 . 1 . . . . . . . . . 5702 1 37 . 1 1 5 5 ILE CD1 C 13 14.4 0.2 . 1 . . . . . . . . . 5702 1 38 . 1 1 6 6 PRO CD C 13 52.1 0.2 . 1 . . . . . . . . . 5702 1 39 . 1 1 6 6 PRO CA C 13 62.4 0.2 . 1 . . . . . . . . . 5702 1 40 . 1 1 6 6 PRO HA H 1 4.50 0.02 . 1 . . . . . . . . . 5702 1 41 . 1 1 6 6 PRO CB C 13 33.4 0.2 . 1 . . . . . . . . . 5702 1 42 . 1 1 6 6 PRO HB2 H 1 2.44 0.02 . 1 . . . . . . . . . 5702 1 43 . 1 1 6 6 PRO HB3 H 1 2.44 0.02 . 1 . . . . . . . . . 5702 1 44 . 1 1 6 6 PRO CG C 13 27.3 0.2 . 1 . . . . . . . . . 5702 1 45 . 1 1 6 6 PRO HG2 H 1 1.97 0.02 . 2 . . . . . . . . . 5702 1 46 . 1 1 6 6 PRO HG3 H 1 2.06 0.02 . 2 . . . . . . . . . 5702 1 47 . 1 1 6 6 PRO HD2 H 1 3.65 0.02 . 2 . . . . . . . . . 5702 1 48 . 1 1 6 6 PRO HD3 H 1 4.24 0.02 . 2 . . . . . . . . . 5702 1 49 . 1 1 6 6 PRO C C 13 175.5 0.2 . 1 . . . . . . . . . 5702 1 50 . 1 1 7 7 SER N N 15 115.4 0.2 . 1 . . . . . . . . . 5702 1 51 . 1 1 7 7 SER H H 1 8.46 0.02 . 1 . . . . . . . . . 5702 1 52 . 1 1 7 7 SER CA C 13 61.2 0.2 . 1 . . . . . . . . . 5702 1 53 . 1 1 7 7 SER HA H 1 3.83 0.02 . 1 . . . . . . . . . 5702 1 54 . 1 1 7 7 SER CB C 13 62.9 0.2 . 1 . . . . . . . . . 5702 1 55 . 1 1 7 7 SER HB2 H 1 3.64 0.02 . 1 . . . . . . . . . 5702 1 56 . 1 1 7 7 SER HB3 H 1 3.64 0.02 . 1 . . . . . . . . . 5702 1 57 . 1 1 7 7 SER C C 13 175.2 0.2 . 1 . . . . . . . . . 5702 1 58 . 1 1 8 8 GLY N N 15 112.7 0.2 . 1 . . . . . . . . . 5702 1 59 . 1 1 8 8 GLY H H 1 9.53 0.02 . 1 . . . . . . . . . 5702 1 60 . 1 1 8 8 GLY CA C 13 44.8 0.2 . 1 . . . . . . . . . 5702 1 61 . 1 1 8 8 GLY HA2 H 1 3.66 0.02 . 1 . . . . . . . . . 5702 1 62 . 1 1 8 8 GLY HA3 H 1 4.39 0.02 . 1 . . . . . . . . . 5702 1 63 . 1 1 8 8 GLY C C 13 174.2 0.2 . 1 . . . . . . . . . 5702 1 64 . 1 1 9 9 GLN N N 15 119.4 0.2 . 1 . . . . . . . . . 5702 1 65 . 1 1 9 9 GLN H H 1 7.38 0.02 . 1 . . . . . . . . . 5702 1 66 . 1 1 9 9 GLN CA C 13 53.3 0.2 . 1 . . . . . . . . . 5702 1 67 . 1 1 9 9 GLN HA H 1 4.74 0.02 . 1 . . . . . . . . . 5702 1 68 . 1 1 9 9 GLN CB C 13 27.9 0.2 . 1 . . . . . . . . . 5702 1 69 . 1 1 9 9 GLN HB2 H 1 1.96 0.02 . 2 . . . . . . . . . 5702 1 70 . 1 1 9 9 GLN HB3 H 1 2.11 0.02 . 2 . . . . . . . . . 5702 1 71 . 1 1 9 9 GLN CG C 13 33.7 0.2 . 1 . . . . . . . . . 5702 1 72 . 1 1 9 9 GLN HG2 H 1 2.19 0.02 . 2 . . . . . . . . . 5702 1 73 . 1 1 9 9 GLN HG3 H 1 2.36 0.02 . 2 . . . . . . . . . 5702 1 74 . 1 1 9 9 GLN NE2 N 15 113.5 0.2 . 1 . . . . . . . . . 5702 1 75 . 1 1 9 9 GLN HE21 H 1 6.94 0.02 . 2 . . . . . . . . . 5702 1 76 . 1 1 9 9 GLN HE22 H 1 7.66 0.02 . 2 . . . . . . . . . 5702 1 77 . 1 1 10 10 PRO CD C 13 51.0 0.2 . 1 . . . . . . . . . 5702 1 78 . 1 1 10 10 PRO CA C 13 63.1 0.2 . 1 . . . . . . . . . 5702 1 79 . 1 1 10 10 PRO HA H 1 5.00 0.02 . 1 . . . . . . . . . 5702 1 80 . 1 1 10 10 PRO CB C 13 32.8 0.2 . 1 . . . . . . . . . 5702 1 81 . 1 1 10 10 PRO HB2 H 1 1.84 0.02 . 2 . . . . . . . . . 5702 1 82 . 1 1 10 10 PRO HB3 H 1 2.37 0.02 . 2 . . . . . . . . . 5702 1 83 . 1 1 10 10 PRO CG C 13 28.1 0.2 . 1 . . . . . . . . . 5702 1 84 . 1 1 10 10 PRO HG2 H 1 1.85 0.02 . 2 . . . . . . . . . 5702 1 85 . 1 1 10 10 PRO HG3 H 1 2.17 0.02 . 2 . . . . . . . . . 5702 1 86 . 1 1 10 10 PRO HD2 H 1 3.65 0.02 . 2 . . . . . . . . . 5702 1 87 . 1 1 10 10 PRO HD3 H 1 3.84 0.02 . 2 . . . . . . . . . 5702 1 88 . 1 1 10 10 PRO C C 13 175.0 0.2 . 1 . . . . . . . . . 5702 1 89 . 1 1 11 11 CYS N N 15 114.9 0.2 . 1 . . . . . . . . . 5702 1 90 . 1 1 11 11 CYS H H 1 7.74 0.02 . 1 . . . . . . . . . 5702 1 91 . 1 1 11 11 CYS CA C 13 50.9 0.2 . 1 . . . . . . . . . 5702 1 92 . 1 1 11 11 CYS HA H 1 5.07 0.02 . 1 . . . . . . . . . 5702 1 93 . 1 1 11 11 CYS CB C 13 48.0 0.2 . 1 . . . . . . . . . 5702 1 94 . 1 1 11 11 CYS HB2 H 1 2.66 0.02 . 1 . . . . . . . . . 5702 1 95 . 1 1 11 11 CYS HB3 H 1 3.40 0.02 . 1 . . . . . . . . . 5702 1 96 . 1 1 12 12 PRO CD C 13 50.5 0.2 . 1 . . . . . . . . . 5702 1 97 . 1 1 12 12 PRO CA C 13 63.1 0.2 . 1 . . . . . . . . . 5702 1 98 . 1 1 12 12 PRO HA H 1 4.43 0.02 . 1 . . . . . . . . . 5702 1 99 . 1 1 12 12 PRO CB C 13 31.7 0.2 . 1 . . . . . . . . . 5702 1 100 . 1 1 12 12 PRO HB2 H 1 1.59 0.02 . 1 . . . . . . . . . 5702 1 101 . 1 1 12 12 PRO HB3 H 1 1.99 0.02 . 1 . . . . . . . . . 5702 1 102 . 1 1 12 12 PRO CG C 13 26.3 0.2 . 1 . . . . . . . . . 5702 1 103 . 1 1 12 12 PRO HG2 H 1 1.88 0.02 . 2 . . . . . . . . . 5702 1 104 . 1 1 12 12 PRO HG3 H 1 2.03 0.02 . 2 . . . . . . . . . 5702 1 105 . 1 1 12 12 PRO HD2 H 1 3.40 0.02 . 2 . . . . . . . . . 5702 1 106 . 1 1 12 12 PRO HD3 H 1 3.72 0.02 . 2 . . . . . . . . . 5702 1 107 . 1 1 12 12 PRO C C 13 174.0 0.2 . 1 . . . . . . . . . 5702 1 108 . 1 1 13 13 TYR N N 15 118.5 0.2 . 1 . . . . . . . . . 5702 1 109 . 1 1 13 13 TYR H H 1 8.07 0.02 . 1 . . . . . . . . . 5702 1 110 . 1 1 13 13 TYR CA C 13 55.8 0.2 . 1 . . . . . . . . . 5702 1 111 . 1 1 13 13 TYR HA H 1 4.77 0.02 . 1 . . . . . . . . . 5702 1 112 . 1 1 13 13 TYR CB C 13 41.1 0.2 . 1 . . . . . . . . . 5702 1 113 . 1 1 13 13 TYR HB2 H 1 2.95 0.02 . 2 . . . . . . . . . 5702 1 114 . 1 1 13 13 TYR HB3 H 1 3.48 0.02 . 2 . . . . . . . . . 5702 1 115 . 1 1 13 13 TYR HD1 H 1 7.18 0.02 . 1 . . . . . . . . . 5702 1 116 . 1 1 13 13 TYR HD2 H 1 7.18 0.02 . 1 . . . . . . . . . 5702 1 117 . 1 1 13 13 TYR HE1 H 1 6.79 0.02 . 1 . . . . . . . . . 5702 1 118 . 1 1 13 13 TYR HE2 H 1 6.79 0.02 . 1 . . . . . . . . . 5702 1 119 . 1 1 13 13 TYR C C 13 175.8 0.2 . 1 . . . . . . . . . 5702 1 120 . 1 1 14 14 ASN N N 15 119.7 0.2 . 1 . . . . . . . . . 5702 1 121 . 1 1 14 14 ASN H H 1 8.83 0.02 . 1 . . . . . . . . . 5702 1 122 . 1 1 14 14 ASN CA C 13 57.0 0.2 . 1 . . . . . . . . . 5702 1 123 . 1 1 14 14 ASN HA H 1 4.02 0.02 . 1 . . . . . . . . . 5702 1 124 . 1 1 14 14 ASN CB C 13 38.6 0.2 . 1 . . . . . . . . . 5702 1 125 . 1 1 14 14 ASN HB2 H 1 2.76 0.02 . 2 . . . . . . . . . 5702 1 126 . 1 1 14 14 ASN HB3 H 1 2.89 0.02 . 2 . . . . . . . . . 5702 1 127 . 1 1 14 14 ASN ND2 N 15 112.5 0.2 . 1 . . . . . . . . . 5702 1 128 . 1 1 14 14 ASN HD21 H 1 6.91 0.02 . 2 . . . . . . . . . 5702 1 129 . 1 1 14 14 ASN HD22 H 1 7.89 0.02 . 2 . . . . . . . . . 5702 1 130 . 1 1 14 14 ASN C C 13 177.3 0.2 . 1 . . . . . . . . . 5702 1 131 . 1 1 15 15 GLU N N 15 115.3 0.2 . 1 . . . . . . . . . 5702 1 132 . 1 1 15 15 GLU H H 1 9.35 0.02 . 1 . . . . . . . . . 5702 1 133 . 1 1 15 15 GLU CA C 13 59.3 0.2 . 1 . . . . . . . . . 5702 1 134 . 1 1 15 15 GLU HA H 1 4.09 0.02 . 1 . . . . . . . . . 5702 1 135 . 1 1 15 15 GLU CB C 13 29.0 0.2 . 1 . . . . . . . . . 5702 1 136 . 1 1 15 15 GLU HB2 H 1 2.03 0.02 . 1 . . . . . . . . . 5702 1 137 . 1 1 15 15 GLU HB3 H 1 2.03 0.02 . 1 . . . . . . . . . 5702 1 138 . 1 1 15 15 GLU CG C 13 37.1 0.2 . 1 . . . . . . . . . 5702 1 139 . 1 1 15 15 GLU HG2 H 1 2.31 0.02 . 2 . . . . . . . . . 5702 1 140 . 1 1 15 15 GLU HG3 H 1 2.48 0.02 . 2 . . . . . . . . . 5702 1 141 . 1 1 15 15 GLU C C 13 176.6 0.2 . 1 . . . . . . . . . 5702 1 142 . 1 1 16 16 ASN N N 15 114.2 0.2 . 1 . . . . . . . . . 5702 1 143 . 1 1 16 16 ASN H H 1 7.50 0.02 . 1 . . . . . . . . . 5702 1 144 . 1 1 16 16 ASN CA C 13 54.5 0.2 . 1 . . . . . . . . . 5702 1 145 . 1 1 16 16 ASN HA H 1 4.75 0.02 . 1 . . . . . . . . . 5702 1 146 . 1 1 16 16 ASN CB C 13 40.3 0.2 . 1 . . . . . . . . . 5702 1 147 . 1 1 16 16 ASN HB2 H 1 2.42 0.02 . 2 . . . . . . . . . 5702 1 148 . 1 1 16 16 ASN HB3 H 1 3.08 0.02 . 2 . . . . . . . . . 5702 1 149 . 1 1 16 16 ASN ND2 N 15 109.3 0.2 . 1 . . . . . . . . . 5702 1 150 . 1 1 16 16 ASN HD21 H 1 6.93 0.02 . 2 . . . . . . . . . 5702 1 151 . 1 1 16 16 ASN HD22 H 1 7.51 0.02 . 2 . . . . . . . . . 5702 1 152 . 1 1 16 16 ASN C C 13 176.4 0.2 . 1 . . . . . . . . . 5702 1 153 . 1 1 17 17 CYS N N 15 118.1 0.2 . 1 . . . . . . . . . 5702 1 154 . 1 1 17 17 CYS H H 1 7.91 0.02 . 1 . . . . . . . . . 5702 1 155 . 1 1 17 17 CYS CA C 13 55.7 0.2 . 1 . . . . . . . . . 5702 1 156 . 1 1 17 17 CYS HA H 1 5.02 0.02 . 1 . . . . . . . . . 5702 1 157 . 1 1 17 17 CYS CB C 13 37.9 0.2 . 1 . . . . . . . . . 5702 1 158 . 1 1 17 17 CYS HB2 H 1 2.73 0.02 . 1 . . . . . . . . . 5702 1 159 . 1 1 17 17 CYS HB3 H 1 3.40 0.02 . 1 . . . . . . . . . 5702 1 160 . 1 1 17 17 CYS C C 13 177.2 0.2 . 1 . . . . . . . . . 5702 1 161 . 1 1 18 18 CYS N N 15 128.7 0.2 . 1 . . . . . . . . . 5702 1 162 . 1 1 18 18 CYS H H 1 9.72 0.02 . 1 . . . . . . . . . 5702 1 163 . 1 1 18 18 CYS CA C 13 57.7 0.2 . 1 . . . . . . . . . 5702 1 164 . 1 1 18 18 CYS HA H 1 4.48 0.02 . 1 . . . . . . . . . 5702 1 165 . 1 1 18 18 CYS CB C 13 38.6 0.2 . 1 . . . . . . . . . 5702 1 166 . 1 1 18 18 CYS HB2 H 1 2.98 0.02 . 1 . . . . . . . . . 5702 1 167 . 1 1 18 18 CYS HB3 H 1 3.23 0.02 . 1 . . . . . . . . . 5702 1 168 . 1 1 18 18 CYS C C 13 176.7 0.2 . 1 . . . . . . . . . 5702 1 169 . 1 1 19 19 SER N N 15 113.9 0.2 . 1 . . . . . . . . . 5702 1 170 . 1 1 19 19 SER H H 1 9.21 0.02 . 1 . . . . . . . . . 5702 1 171 . 1 1 19 19 SER CA C 13 58.2 0.2 . 1 . . . . . . . . . 5702 1 172 . 1 1 19 19 SER HA H 1 4.18 0.02 . 1 . . . . . . . . . 5702 1 173 . 1 1 19 19 SER CB C 13 64.9 0.2 . 1 . . . . . . . . . 5702 1 174 . 1 1 19 19 SER HB2 H 1 3.78 0.02 . 1 . . . . . . . . . 5702 1 175 . 1 1 19 19 SER HB3 H 1 3.98 0.02 . 1 . . . . . . . . . 5702 1 176 . 1 1 19 19 SER C C 13 175.0 0.2 . 1 . . . . . . . . . 5702 1 177 . 1 1 20 20 GLN N N 15 112.8 0.2 . 1 . . . . . . . . . 5702 1 178 . 1 1 20 20 GLN H H 1 7.74 0.02 . 1 . . . . . . . . . 5702 1 179 . 1 1 20 20 GLN CA C 13 56.8 0.2 . 1 . . . . . . . . . 5702 1 180 . 1 1 20 20 GLN HA H 1 4.05 0.02 . 1 . . . . . . . . . 5702 1 181 . 1 1 20 20 GLN CB C 13 26.3 0.2 . 1 . . . . . . . . . 5702 1 182 . 1 1 20 20 GLN HB2 H 1 2.29 0.02 . 1 . . . . . . . . . 5702 1 183 . 1 1 20 20 GLN HB3 H 1 2.29 0.02 . 1 . . . . . . . . . 5702 1 184 . 1 1 20 20 GLN CG C 13 34.5 0.2 . 1 . . . . . . . . . 5702 1 185 . 1 1 20 20 GLN HG2 H 1 2.18 0.02 . 2 . . . . . . . . . 5702 1 186 . 1 1 20 20 GLN HG3 H 1 2.25 0.02 . 2 . . . . . . . . . 5702 1 187 . 1 1 20 20 GLN NE2 N 15 114.0 0.2 . 1 . . . . . . . . . 5702 1 188 . 1 1 20 20 GLN HE21 H 1 6.75 0.02 . 2 . . . . . . . . . 5702 1 189 . 1 1 20 20 GLN HE22 H 1 7.41 0.02 . 2 . . . . . . . . . 5702 1 190 . 1 1 20 20 GLN C C 13 174.4 0.2 . 1 . . . . . . . . . 5702 1 191 . 1 1 21 21 SER N N 15 111.1 0.2 . 1 . . . . . . . . . 5702 1 192 . 1 1 21 21 SER H H 1 7.06 0.02 . 1 . . . . . . . . . 5702 1 193 . 1 1 21 21 SER CA C 13 56.9 0.2 . 1 . . . . . . . . . 5702 1 194 . 1 1 21 21 SER HA H 1 4.46 0.02 . 1 . . . . . . . . . 5702 1 195 . 1 1 21 21 SER CB C 13 62.9 0.2 . 1 . . . . . . . . . 5702 1 196 . 1 1 21 21 SER HB2 H 1 3.36 0.02 . 1 . . . . . . . . . 5702 1 197 . 1 1 21 21 SER HB3 H 1 3.74 0.02 . 1 . . . . . . . . . 5702 1 198 . 1 1 21 21 SER C C 13 170.9 0.2 . 1 . . . . . . . . . 5702 1 199 . 1 1 22 22 CYS N N 15 130.9 0.2 . 1 . . . . . . . . . 5702 1 200 . 1 1 22 22 CYS H H 1 9.15 0.02 . 1 . . . . . . . . . 5702 1 201 . 1 1 22 22 CYS CA C 13 54.9 0.2 . 1 . . . . . . . . . 5702 1 202 . 1 1 22 22 CYS HA H 1 4.91 0.02 . 1 . . . . . . . . . 5702 1 203 . 1 1 22 22 CYS CB C 13 40.4 0.2 . 1 . . . . . . . . . 5702 1 204 . 1 1 22 22 CYS HB2 H 1 3.04 0.02 . 1 . . . . . . . . . 5702 1 205 . 1 1 22 22 CYS HB3 H 1 2.73 0.02 . 1 . . . . . . . . . 5702 1 206 . 1 1 22 22 CYS C C 13 173.8 0.2 . 1 . . . . . . . . . 5702 1 207 . 1 1 23 23 THR N N 15 117.3 0.2 . 1 . . . . . . . . . 5702 1 208 . 1 1 23 23 THR H H 1 8.18 0.02 . 1 . . . . . . . . . 5702 1 209 . 1 1 23 23 THR CA C 13 59.9 0.2 . 1 . . . . . . . . . 5702 1 210 . 1 1 23 23 THR HA H 1 4.72 0.02 . 1 . . . . . . . . . 5702 1 211 . 1 1 23 23 THR CB C 13 72.9 0.2 . 1 . . . . . . . . . 5702 1 212 . 1 1 23 23 THR HB H 1 4.26 0.02 . 1 . . . . . . . . . 5702 1 213 . 1 1 23 23 THR HG21 H 1 1.16 0.02 . 1 . . . . . . . . . 5702 1 214 . 1 1 23 23 THR HG22 H 1 1.16 0.02 . 1 . . . . . . . . . 5702 1 215 . 1 1 23 23 THR HG23 H 1 1.16 0.02 . 1 . . . . . . . . . 5702 1 216 . 1 1 23 23 THR CG2 C 13 21.9 0.2 . 1 . . . . . . . . . 5702 1 217 . 1 1 23 23 THR C C 13 174.4 0.2 . 1 . . . . . . . . . 5702 1 218 . 1 1 24 24 PHE N N 15 120.9 0.2 . 1 . . . . . . . . . 5702 1 219 . 1 1 24 24 PHE H H 1 8.57 0.02 . 1 . . . . . . . . . 5702 1 220 . 1 1 24 24 PHE CA C 13 59.0 0.2 . 1 . . . . . . . . . 5702 1 221 . 1 1 24 24 PHE HA H 1 4.69 0.02 . 1 . . . . . . . . . 5702 1 222 . 1 1 24 24 PHE CB C 13 40.0 0.2 . 1 . . . . . . . . . 5702 1 223 . 1 1 24 24 PHE HB2 H 1 2.92 0.02 . 1 . . . . . . . . . 5702 1 224 . 1 1 24 24 PHE HB3 H 1 2.92 0.02 . 1 . . . . . . . . . 5702 1 225 . 1 1 24 24 PHE HD1 H 1 7.16 0.02 . 1 . . . . . . . . . 5702 1 226 . 1 1 24 24 PHE HD2 H 1 7.16 0.02 . 1 . . . . . . . . . 5702 1 227 . 1 1 24 24 PHE HE1 H 1 7.33 0.02 . 1 . . . . . . . . . 5702 1 228 . 1 1 24 24 PHE HE2 H 1 7.33 0.02 . 1 . . . . . . . . . 5702 1 229 . 1 1 24 24 PHE C C 13 176.1 0.2 . 1 . . . . . . . . . 5702 1 230 . 1 1 25 25 LYS N N 15 123.3 0.2 . 1 . . . . . . . . . 5702 1 231 . 1 1 25 25 LYS H H 1 8.78 0.02 . 1 . . . . . . . . . 5702 1 232 . 1 1 25 25 LYS CA C 13 54.6 0.2 . 1 . . . . . . . . . 5702 1 233 . 1 1 25 25 LYS HA H 1 4.58 0.02 . 1 . . . . . . . . . 5702 1 234 . 1 1 25 25 LYS CB C 13 34.3 0.2 . 1 . . . . . . . . . 5702 1 235 . 1 1 25 25 LYS HB2 H 1 1.66 0.02 . 2 . . . . . . . . . 5702 1 236 . 1 1 25 25 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 5702 1 237 . 1 1 25 25 LYS CG C 13 24.5 0.2 . 1 . . . . . . . . . 5702 1 238 . 1 1 25 25 LYS HG2 H 1 1.43 0.02 . 1 . . . . . . . . . 5702 1 239 . 1 1 25 25 LYS HG3 H 1 1.43 0.02 . 1 . . . . . . . . . 5702 1 240 . 1 1 25 25 LYS CD C 13 28.6 0.2 . 1 . . . . . . . . . 5702 1 241 . 1 1 25 25 LYS HD2 H 1 1.62 0.02 . 1 . . . . . . . . . 5702 1 242 . 1 1 25 25 LYS HD3 H 1 1.62 0.02 . 1 . . . . . . . . . 5702 1 243 . 1 1 25 25 LYS CE C 13 42.0 0.2 . 1 . . . . . . . . . 5702 1 244 . 1 1 25 25 LYS HE2 H 1 2.90 0.02 . 1 . . . . . . . . . 5702 1 245 . 1 1 25 25 LYS HE3 H 1 2.90 0.02 . 1 . . . . . . . . . 5702 1 246 . 1 1 25 25 LYS C C 13 175.4 0.2 . 1 . . . . . . . . . 5702 1 247 . 1 1 26 26 GLU N N 15 122.4 0.2 . 1 . . . . . . . . . 5702 1 248 . 1 1 26 26 GLU H H 1 8.52 0.02 . 1 . . . . . . . . . 5702 1 249 . 1 1 26 26 GLU CA C 13 56.6 0.2 . 1 . . . . . . . . . 5702 1 250 . 1 1 26 26 GLU HA H 1 4.48 0.02 . 1 . . . . . . . . . 5702 1 251 . 1 1 26 26 GLU CB C 13 30.7 0.2 . 1 . . . . . . . . . 5702 1 252 . 1 1 26 26 GLU HB2 H 1 1.88 0.02 . 2 . . . . . . . . . 5702 1 253 . 1 1 26 26 GLU HB3 H 1 1.98 0.02 . 2 . . . . . . . . . 5702 1 254 . 1 1 26 26 GLU CG C 13 36.5 0.2 . 1 . . . . . . . . . 5702 1 255 . 1 1 26 26 GLU HG2 H 1 2.14 0.02 . 2 . . . . . . . . . 5702 1 256 . 1 1 26 26 GLU HG3 H 1 2.24 0.02 . 2 . . . . . . . . . 5702 1 257 . 1 1 26 26 GLU C C 13 176.4 0.2 . 1 . . . . . . . . . 5702 1 258 . 1 1 27 27 ASN N N 15 121.4 0.2 . 1 . . . . . . . . . 5702 1 259 . 1 1 27 27 ASN H H 1 8.65 0.02 . 1 . . . . . . . . . 5702 1 260 . 1 1 27 27 ASN CA C 13 52.1 0.2 . 1 . . . . . . . . . 5702 1 261 . 1 1 27 27 ASN HA H 1 4.83 0.02 . 1 . . . . . . . . . 5702 1 262 . 1 1 27 27 ASN CB C 13 39.5 0.2 . 1 . . . . . . . . . 5702 1 263 . 1 1 27 27 ASN HB2 H 1 2.84 0.02 . 2 . . . . . . . . . 5702 1 264 . 1 1 27 27 ASN HB3 H 1 3.06 0.02 . 2 . . . . . . . . . 5702 1 265 . 1 1 27 27 ASN ND2 N 15 112.6 0.2 . 1 . . . . . . . . . 5702 1 266 . 1 1 27 27 ASN HD21 H 1 7.11 0.02 . 2 . . . . . . . . . 5702 1 267 . 1 1 27 27 ASN HD22 H 1 7.54 0.02 . 2 . . . . . . . . . 5702 1 268 . 1 1 27 27 ASN C C 13 176.1 0.2 . 1 . . . . . . . . . 5702 1 269 . 1 1 28 28 GLU N N 15 120.5 0.2 . 1 . . . . . . . . . 5702 1 270 . 1 1 28 28 GLU H H 1 8.96 0.02 . 1 . . . . . . . . . 5702 1 271 . 1 1 28 28 GLU CA C 13 58.0 0.2 . 1 . . . . . . . . . 5702 1 272 . 1 1 28 28 GLU HA H 1 4.22 0.02 . 1 . . . . . . . . . 5702 1 273 . 1 1 28 28 GLU CB C 13 29.5 0.2 . 1 . . . . . . . . . 5702 1 274 . 1 1 28 28 GLU HB2 H 1 1.96 0.02 . 2 . . . . . . . . . 5702 1 275 . 1 1 28 28 GLU HB3 H 1 2.05 0.02 . 2 . . . . . . . . . 5702 1 276 . 1 1 28 28 GLU CG C 13 36.1 0.2 . 1 . . . . . . . . . 5702 1 277 . 1 1 28 28 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . . 5702 1 278 . 1 1 28 28 GLU HG3 H 1 2.26 0.02 . 1 . . . . . . . . . 5702 1 279 . 1 1 28 28 GLU C C 13 176.5 0.2 . 1 . . . . . . . . . 5702 1 280 . 1 1 29 29 ASN N N 15 117.8 0.2 . 1 . . . . . . . . . 5702 1 281 . 1 1 29 29 ASN H H 1 8.25 0.02 . 1 . . . . . . . . . 5702 1 282 . 1 1 29 29 ASN CA C 13 53.3 0.2 . 1 . . . . . . . . . 5702 1 283 . 1 1 29 29 ASN HA H 1 4.76 0.02 . 1 . . . . . . . . . 5702 1 284 . 1 1 29 29 ASN CB C 13 38.9 0.2 . 1 . . . . . . . . . 5702 1 285 . 1 1 29 29 ASN HB2 H 1 2.73 0.02 . 2 . . . . . . . . . 5702 1 286 . 1 1 29 29 ASN HB3 H 1 2.94 0.02 . 2 . . . . . . . . . 5702 1 287 . 1 1 29 29 ASN ND2 N 15 112.7 0.2 . 1 . . . . . . . . . 5702 1 288 . 1 1 29 29 ASN HD21 H 1 6.91 0.02 . 2 . . . . . . . . . 5702 1 289 . 1 1 29 29 ASN HD22 H 1 7.57 0.02 . 2 . . . . . . . . . 5702 1 290 . 1 1 29 29 ASN C C 13 175.5 0.2 . 1 . . . . . . . . . 5702 1 291 . 1 1 30 30 GLY N N 15 107.5 0.2 . 1 . . . . . . . . . 5702 1 292 . 1 1 30 30 GLY H H 1 8.18 0.02 . 1 . . . . . . . . . 5702 1 293 . 1 1 30 30 GLY CA C 13 45.3 0.2 . 1 . . . . . . . . . 5702 1 294 . 1 1 30 30 GLY HA2 H 1 3.79 0.02 . 1 . . . . . . . . . 5702 1 295 . 1 1 30 30 GLY HA3 H 1 4.15 0.02 . 1 . . . . . . . . . 5702 1 296 . 1 1 30 30 GLY C C 13 174.0 0.2 . 1 . . . . . . . . . 5702 1 297 . 1 1 31 31 ASN N N 15 118.9 0.2 . 1 . . . . . . . . . 5702 1 298 . 1 1 31 31 ASN H H 1 7.99 0.02 . 1 . . . . . . . . . 5702 1 299 . 1 1 31 31 ASN CA C 13 52.6 0.2 . 1 . . . . . . . . . 5702 1 300 . 1 1 31 31 ASN HA H 1 4.90 0.02 . 1 . . . . . . . . . 5702 1 301 . 1 1 31 31 ASN CB C 13 39.7 0.2 . 1 . . . . . . . . . 5702 1 302 . 1 1 31 31 ASN HB2 H 1 2.68 0.02 . 2 . . . . . . . . . 5702 1 303 . 1 1 31 31 ASN HB3 H 1 2.78 0.02 . 2 . . . . . . . . . 5702 1 304 . 1 1 31 31 ASN ND2 N 15 112.8 0.2 . 1 . . . . . . . . . 5702 1 305 . 1 1 31 31 ASN HD21 H 1 6.96 0.02 . 2 . . . . . . . . . 5702 1 306 . 1 1 31 31 ASN HD22 H 1 7.51 0.02 . 2 . . . . . . . . . 5702 1 307 . 1 1 31 31 ASN C C 13 174.9 0.2 . 1 . . . . . . . . . 5702 1 308 . 1 1 32 32 THR N N 15 117.0 0.2 . 1 . . . . . . . . . 5702 1 309 . 1 1 32 32 THR H H 1 8.52 0.02 . 1 . . . . . . . . . 5702 1 310 . 1 1 32 32 THR CA C 13 62.1 0.2 . 1 . . . . . . . . . 5702 1 311 . 1 1 32 32 THR HA H 1 4.63 0.02 . 1 . . . . . . . . . 5702 1 312 . 1 1 32 32 THR CB C 13 69.6 0.2 . 1 . . . . . . . . . 5702 1 313 . 1 1 32 32 THR HB H 1 4.04 0.02 . 1 . . . . . . . . . 5702 1 314 . 1 1 32 32 THR HG21 H 1 1.07 0.02 . 1 . . . . . . . . . 5702 1 315 . 1 1 32 32 THR HG22 H 1 1.07 0.02 . 1 . . . . . . . . . 5702 1 316 . 1 1 32 32 THR HG23 H 1 1.07 0.02 . 1 . . . . . . . . . 5702 1 317 . 1 1 32 32 THR CG2 C 13 21.9 0.2 . 1 . . . . . . . . . 5702 1 318 . 1 1 32 32 THR C C 13 174.3 0.2 . 1 . . . . . . . . . 5702 1 319 . 1 1 33 33 VAL N N 15 122.6 0.2 . 1 . . . . . . . . . 5702 1 320 . 1 1 33 33 VAL H H 1 8.46 0.02 . 1 . . . . . . . . . 5702 1 321 . 1 1 33 33 VAL CA C 13 60.5 0.2 . 1 . . . . . . . . . 5702 1 322 . 1 1 33 33 VAL HA H 1 4.49 0.02 . 1 . . . . . . . . . 5702 1 323 . 1 1 33 33 VAL CB C 13 35.3 0.2 . 1 . . . . . . . . . 5702 1 324 . 1 1 33 33 VAL HB H 1 2.10 0.02 . 1 . . . . . . . . . 5702 1 325 . 1 1 33 33 VAL HG21 H 1 0.88 0.02 . 2 . . . . . . . . . 5702 1 326 . 1 1 33 33 VAL HG22 H 1 0.88 0.02 . 2 . . . . . . . . . 5702 1 327 . 1 1 33 33 VAL HG23 H 1 0.88 0.02 . 2 . . . . . . . . . 5702 1 328 . 1 1 33 33 VAL CG2 C 13 19.8 0.2 . 1 . . . . . . . . . 5702 1 329 . 1 1 33 33 VAL C C 13 174.6 0.2 . 1 . . . . . . . . . 5702 1 330 . 1 1 34 34 LYS N N 15 126.0 0.2 . 1 . . . . . . . . . 5702 1 331 . 1 1 34 34 LYS H H 1 8.38 0.02 . 1 . . . . . . . . . 5702 1 332 . 1 1 34 34 LYS CA C 13 56.7 0.2 . 1 . . . . . . . . . 5702 1 333 . 1 1 34 34 LYS HA H 1 4.26 0.02 . 1 . . . . . . . . . 5702 1 334 . 1 1 34 34 LYS CB C 13 33.4 0.2 . 1 . . . . . . . . . 5702 1 335 . 1 1 34 34 LYS HB2 H 1 1.44 0.02 . 2 . . . . . . . . . 5702 1 336 . 1 1 34 34 LYS HB3 H 1 1.58 0.02 . 2 . . . . . . . . . 5702 1 337 . 1 1 34 34 LYS CG C 13 26.0 0.2 . 1 . . . . . . . . . 5702 1 338 . 1 1 34 34 LYS HG2 H 1 0.43 0.02 . 2 . . . . . . . . . 5702 1 339 . 1 1 34 34 LYS HG3 H 1 0.59 0.02 . 2 . . . . . . . . . 5702 1 340 . 1 1 34 34 LYS CD C 13 29.3 0.2 . 1 . . . . . . . . . 5702 1 341 . 1 1 34 34 LYS HD2 H 1 1.13 0.02 . 2 . . . . . . . . . 5702 1 342 . 1 1 34 34 LYS HD3 H 1 1.20 0.02 . 2 . . . . . . . . . 5702 1 343 . 1 1 34 34 LYS CE C 13 41.7 0.2 . 1 . . . . . . . . . 5702 1 344 . 1 1 34 34 LYS HE2 H 1 2.43 0.02 . 2 . . . . . . . . . 5702 1 345 . 1 1 34 34 LYS HE3 H 1 2.50 0.02 . 2 . . . . . . . . . 5702 1 346 . 1 1 34 34 LYS C C 13 177.0 0.2 . 1 . . . . . . . . . 5702 1 347 . 1 1 35 35 ARG N N 15 121.5 0.2 . 1 . . . . . . . . . 5702 1 348 . 1 1 35 35 ARG H H 1 8.55 0.02 . 1 . . . . . . . . . 5702 1 349 . 1 1 35 35 ARG CA C 13 54.4 0.2 . 1 . . . . . . . . . 5702 1 350 . 1 1 35 35 ARG HA H 1 4.99 0.02 . 1 . . . . . . . . . 5702 1 351 . 1 1 35 35 ARG CB C 13 35.7 0.2 . 1 . . . . . . . . . 5702 1 352 . 1 1 35 35 ARG HB2 H 1 1.30 0.02 . 2 . . . . . . . . . 5702 1 353 . 1 1 35 35 ARG HB3 H 1 1.39 0.02 . 2 . . . . . . . . . 5702 1 354 . 1 1 35 35 ARG CG C 13 28.1 0.2 . 1 . . . . . . . . . 5702 1 355 . 1 1 35 35 ARG HG2 H 1 1.16 0.02 . 2 . . . . . . . . . 5702 1 356 . 1 1 35 35 ARG HG3 H 1 1.34 0.02 . 2 . . . . . . . . . 5702 1 357 . 1 1 35 35 ARG CD C 13 43.3 0.2 . 1 . . . . . . . . . 5702 1 358 . 1 1 35 35 ARG HD2 H 1 2.90 0.02 . 2 . . . . . . . . . 5702 1 359 . 1 1 35 35 ARG HD3 H 1 3.08 0.02 . 2 . . . . . . . . . 5702 1 360 . 1 1 35 35 ARG NE N 15 119.0 0.2 . 1 . . . . . . . . . 5702 1 361 . 1 1 35 35 ARG HE H 1 7.47 0.02 . 1 . . . . . . . . . 5702 1 362 . 1 1 35 35 ARG C C 13 176.7 0.2 . 1 . . . . . . . . . 5702 1 363 . 1 1 36 36 CYS N N 15 121.0 0.2 . 1 . . . . . . . . . 5702 1 364 . 1 1 36 36 CYS H H 1 8.63 0.02 . 1 . . . . . . . . . 5702 1 365 . 1 1 36 36 CYS CA C 13 54.3 0.2 . 1 . . . . . . . . . 5702 1 366 . 1 1 36 36 CYS HA H 1 5.24 0.02 . 1 . . . . . . . . . 5702 1 367 . 1 1 36 36 CYS CB C 13 37.8 0.2 . 1 . . . . . . . . . 5702 1 368 . 1 1 36 36 CYS HB2 H 1 2.85 0.02 . 1 . . . . . . . . . 5702 1 369 . 1 1 36 36 CYS HB3 H 1 3.52 0.02 . 1 . . . . . . . . . 5702 1 370 . 1 1 36 36 CYS C C 13 177.4 0.2 . 1 . . . . . . . . . 5702 1 371 . 1 1 37 37 ASP N N 15 132.3 0.2 . 1 . . . . . . . . . 5702 1 372 . 1 1 37 37 ASP H H 1 9.29 0.02 . 1 . . . . . . . . . 5702 1 373 . 1 1 37 37 ASP CA C 13 57.5 0.2 . 1 . . . . . . . . . 5702 1 374 . 1 1 37 37 ASP HA H 1 4.40 0.02 . 1 . . . . . . . . . 5702 1 375 . 1 1 37 37 ASP CB C 13 41.7 0.2 . 1 . . . . . . . . . 5702 1 376 . 1 1 37 37 ASP HB2 H 1 2.40 0.02 . 1 . . . . . . . . . 5702 1 377 . 1 1 37 37 ASP HB3 H 1 2.80 0.02 . 1 . . . . . . . . . 5702 1 stop_ save_