data_7330 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7330 _Entry.Title ; Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-08 _Entry.Accession_date 2006-11-15 _Entry.Last_release_date 2007-10-09 _Entry.Original_release_date 2007-10-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 X. Tong X. T. . 7330 2 X. Chen X. . . 7330 3 H. Wu H. M. . 7330 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'An alpha-insect toxin' 'An alpha-insect toxin' 7330 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7330 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 428 7330 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 . . 2007-10-09 2006-11-08 original author . 7330 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2E0H 'BMRB Entry Tracking System' 7330 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 7330 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17877370 _Citation.Full_citation . _Citation.Title 'Solution Structure of BmKalphaIT01, an alpha-insect toxin from the Venom of the Chinese Scorpion Buthus martensi Karsch' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 46 _Citation.Journal_issue 40 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 11322 _Citation.Page_last 11330 _Citation.Year 2007 _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.Entry_ID _Citation_author.Citation_ID 1 X. Tong X. T. . 7330 1 2 J. Zhu J. . . 7330 1 3 Y. Ma Y. G. . 7330 1 4 X. Chen X. . . 7330 1 5 G. Wu G. . . 7330 1 6 F. He F. H. . 7330 1 7 C. Cao . . . 7330 1 8 H. Wu H. M. . 7330 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7330 _Assembly.ID 1 _Assembly.Name Alpha-neurotoxin_TX12 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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_ _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 Alpha-neurotoxin_TX12 1 $Alpha-neurotoxin_TX12 A . yes native no no . . . 7330 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 Alpha-neurotoxin_TX12 1 CYS 12 12 SG . 1 Alpha-neurotoxin_TX12 1 CYS 63 63 SG . Alpha-neurotoxin_TX12 12 cys SG . Alpha-neurotoxin_TX12 63 cys SG 7330 1 2 disulphide 1 . 1 Alpha-neurotoxin_TX12 1 CYS 16 16 SG . 1 Alpha-neurotoxin_TX12 1 CYS 36 36 SG . Alpha-neurotoxin_TX12 16 cys SG . Alpha-neurotoxin_TX12 36 cys SG 7330 1 3 disulphide 1 . 1 Alpha-neurotoxin_TX12 1 CYS 22 22 SG . 1 Alpha-neurotoxin_TX12 1 CYS 46 46 SG . Alpha-neurotoxin_TX12 22 cys SG . Alpha-neurotoxin_TX12 46 cys SG 7330 1 4 disulphide 1 . 1 Alpha-neurotoxin_TX12 1 CYS 26 26 SG . 1 Alpha-neurotoxin_TX12 1 CYS 48 48 SG . Alpha-neurotoxin_TX12 26 cys SG . Alpha-neurotoxin_TX12 48 cys SG 7330 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Alpha-neurotoxin_TX12 _Entity.Sf_category entity _Entity.Sf_framecode Alpha-neurotoxin_TX12 _Entity.Entry_ID 7330 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Alpha-neurotoxin_TX12 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VRDAYIAQNYNCVYHCARDA YCNELCTKNGAKSGSCPYLG EHKFACYCKDLPDNVPIRVP GKCH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1 no PDB 1OMY . "Crystal Structure Of A Recombinant Alpha-Insect Toxin Bmkait1 From The Scorpion Buthus Martensii Karsch" . . . . . 100.00 65 100.00 100.00 1.59e-38 . . . . 7330 1 2 no PDB 2E0H . "Solution Structure Of Bmkalphait01, An Alpha-Insect Toxin From The Venom Of The Chinese Scorpion Buthus Martensi Karsch" . . . . . 100.00 64 100.00 100.00 2.37e-38 . . . . 7330 1 3 no GB AAG39640 . "putative mammalian neurotoxin TX12 [Mesobuthus martensii]" . . . . . 100.00 85 100.00 100.00 2.91e-39 . . . . 7330 1 4 no GB AAV88456 . "sodium toxin peptide BmKTb [Mesobuthus martensii]" . . . . . 100.00 85 98.44 100.00 2.65e-38 . . . . 7330 1 5 no GB AAV88457 . "sodium toxin peptide BmKTb' [Mesobuthus martensii]" . . . . . 98.44 85 98.41 100.00 1.11e-37 . . . . 7330 1 6 no SP Q9GQW3 . "RecName: Full=Toxin BmKaIT1; Short=BmKalphaIT1; AltName: Full=Alpha-neurotoxin IT01; AltName: Full=Alpha-neurotoxin TX12; AltNa" . . . . . 100.00 85 100.00 100.00 2.91e-39 . . . . 7330 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3D-structure SWS-KEYWORD 7330 1 'Alpha-neurotoxin IT01' SWS-SYNONYM 7330 1 'Alpha-neurotoxin TX12 precursor' RCSB_NAME 7330 1 BmKalphaIT01 SWS-SYNONYM 7330 1 BmKalphaIT1 SWS-SYNONYM 7330 1 BmKalphaTx12 SWS-SYNONYM 7330 1 'BmKalphaTx12, Alpha-neurotoxin IT01, BmKalphaIT01, BmKalphaIT1' . 7330 1 'Ionic channel inhibitor' SWS-KEYWORD 7330 1 Neurotoxin SWS-KEYWORD 7330 1 Signal SWS-KEYWORD 7330 1 'Sodium channel inhibitor' SWS-KEYWORD 7330 1 Toxin SWS-KEYWORD 7330 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 . VAL . 7330 1 2 . ARG . 7330 1 3 . ASP . 7330 1 4 . ALA . 7330 1 5 . TYR . 7330 1 6 . ILE . 7330 1 7 . ALA . 7330 1 8 . GLN . 7330 1 9 . ASN . 7330 1 10 . TYR . 7330 1 11 . ASN . 7330 1 12 . CYS . 7330 1 13 . VAL . 7330 1 14 . TYR . 7330 1 15 . HIS . 7330 1 16 . CYS . 7330 1 17 . ALA . 7330 1 18 . ARG . 7330 1 19 . ASP . 7330 1 20 . ALA . 7330 1 21 . TYR . 7330 1 22 . CYS . 7330 1 23 . ASN . 7330 1 24 . GLU . 7330 1 25 . LEU . 7330 1 26 . CYS . 7330 1 27 . THR . 7330 1 28 . LYS . 7330 1 29 . ASN . 7330 1 30 . GLY . 7330 1 31 . ALA . 7330 1 32 . LYS . 7330 1 33 . SER . 7330 1 34 . GLY . 7330 1 35 . SER . 7330 1 36 . CYS . 7330 1 37 . PRO . 7330 1 38 . TYR . 7330 1 39 . LEU . 7330 1 40 . GLY . 7330 1 41 . GLU . 7330 1 42 . HIS . 7330 1 43 . LYS . 7330 1 44 . PHE . 7330 1 45 . ALA . 7330 1 46 . CYS . 7330 1 47 . TYR . 7330 1 48 . CYS . 7330 1 49 . LYS . 7330 1 50 . ASP . 7330 1 51 . LEU . 7330 1 52 . PRO . 7330 1 53 . ASP . 7330 1 54 . ASN . 7330 1 55 . VAL . 7330 1 56 . PRO . 7330 1 57 . ILE . 7330 1 58 . ARG . 7330 1 59 . VAL . 7330 1 60 . PRO . 7330 1 61 . GLY . 7330 1 62 . LYS . 7330 1 63 . CYS . 7330 1 64 . HIS . 7330 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 . VAL 1 1 7330 1 . ARG 2 2 7330 1 . ASP 3 3 7330 1 . ALA 4 4 7330 1 . TYR 5 5 7330 1 . ILE 6 6 7330 1 . ALA 7 7 7330 1 . GLN 8 8 7330 1 . ASN 9 9 7330 1 . TYR 10 10 7330 1 . ASN 11 11 7330 1 . CYS 12 12 7330 1 . VAL 13 13 7330 1 . TYR 14 14 7330 1 . HIS 15 15 7330 1 . CYS 16 16 7330 1 . ALA 17 17 7330 1 . ARG 18 18 7330 1 . ASP 19 19 7330 1 . ALA 20 20 7330 1 . TYR 21 21 7330 1 . CYS 22 22 7330 1 . ASN 23 23 7330 1 . GLU 24 24 7330 1 . LEU 25 25 7330 1 . CYS 26 26 7330 1 . THR 27 27 7330 1 . LYS 28 28 7330 1 . ASN 29 29 7330 1 . GLY 30 30 7330 1 . ALA 31 31 7330 1 . LYS 32 32 7330 1 . SER 33 33 7330 1 . GLY 34 34 7330 1 . SER 35 35 7330 1 . CYS 36 36 7330 1 . PRO 37 37 7330 1 . TYR 38 38 7330 1 . LEU 39 39 7330 1 . GLY 40 40 7330 1 . GLU 41 41 7330 1 . HIS 42 42 7330 1 . LYS 43 43 7330 1 . PHE 44 44 7330 1 . ALA 45 45 7330 1 . CYS 46 46 7330 1 . TYR 47 47 7330 1 . CYS 48 48 7330 1 . LYS 49 49 7330 1 . ASP 50 50 7330 1 . LEU 51 51 7330 1 . PRO 52 52 7330 1 . ASP 53 53 7330 1 . ASN 54 54 7330 1 . VAL 55 55 7330 1 . PRO 56 56 7330 1 . ILE 57 57 7330 1 . ARG 58 58 7330 1 . VAL 59 59 7330 1 . PRO 60 60 7330 1 . GLY 61 61 7330 1 . LYS 62 62 7330 1 . CYS 63 63 7330 1 . HIS 64 64 7330 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 7330 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Alpha-neurotoxin_TX12 . 34649 organism . 'Mesobuthus martensii' 'Chinese armor-tail scorpion' . . . Eukaryota Metazoa Mesobuthus martensii . . . . . . . . . . . . . . . . . 'Buthus martensi Karsch, Scorpion from Henan province of P.R. China' . . 7330 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 7330 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Alpha-neurotoxin_TX12 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . KM . . . . . . . . 7330 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7330 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Alpha-neurotoxin_TX12 none . . 1 $Alpha-neurotoxin_TX12 . . 1.4 . . mM . . . . 7330 1 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 7330 1 3 H2O . . . . . . . 90 . . % . . . . 7330 1 4 D2O . . . . . . . 10 . . % . . . . 7330 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 7330 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4mM BmKalphaIT01; 20mM phosphate buffer; 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Alpha-neurotoxin_TX12 none . . 1 $Alpha-neurotoxin_TX12 . . 1.4 . . mM . . . . 7330 2 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 7330 2 3 D2O . . . . . . . 100 . . % . . . . 7330 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 7330 _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' . . . 7330 1 pH 4.9 . pH 7330 1 pressure 1 . atm 7330 1 temperature 300 . K 7330 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 7330 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Carlisle, M., Steele, D., Miller, M.' . . 7330 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 7330 1 processing 7330 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 7330 _Software.ID 2 _Software.Name XEASY _Software.Version 1994 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Xia, T.-H., Bartel, C.' . . 7330 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7330 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 7330 _Software.ID 3 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kollman, P.A., Case, D., Merz, K., Cheatham, T., Simmerling, C., Pharmaceuticals, V.' . . 7330 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7330 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7330 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_600 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode 600 _NMR_spectrometer_list.Entry_ID 7330 _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 spectrometer_1 Varian INOVA . 600 . . . 7330 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 7330 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 2 '2D TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 3 DQF-COSY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 4 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 5 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 6 '2D TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . $experiment_list . . . . . . . . . . . . . . 7330 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 7330 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID . . . . . . . . . . . . 1 . . . 1 $citations . . 1 $citations 7330 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7330 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 7330 1 2 '2D TOCSY' . . . 7330 1 3 DQF-COSY . . . 7330 1 4 '2D NOESY' . . . 7330 1 5 '2D TOCSY' . . . 7330 1 6 '2D TOCSY' . . . 7330 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.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 VAL HA H 1 4.17 . . . . . . . 1 VAL HA . 7330 1 2 . 1 1 1 1 VAL HB H 1 1.59 . . . . . . . 1 VAL HB . 7330 1 3 . 1 1 1 1 VAL HG11 H 1 0.87 . . . . . . . 1 VAL HG1 . 7330 1 4 . 1 1 1 1 VAL HG12 H 1 0.87 . . . . . . . 1 VAL HG1 . 7330 1 5 . 1 1 1 1 VAL HG13 H 1 0.87 . . . . . . . 1 VAL HG1 . 7330 1 6 . 1 1 1 1 VAL HG21 H 1 0.76 . . . . . . . 1 VAL HG2 . 7330 1 7 . 1 1 1 1 VAL HG22 H 1 0.76 . . . . . . . 1 VAL HG2 . 7330 1 8 . 1 1 1 1 VAL HG23 H 1 0.76 . . . . . . . 1 VAL HG2 . 7330 1 9 . 1 1 2 2 ARG H H 1 8.79 . . . . . . . 2 ARG H . 7330 1 10 . 1 1 2 2 ARG HA H 1 4.15 . . . . . . . 2 ARG HA . 7330 1 11 . 1 1 2 2 ARG HB2 H 1 2.01 . . . . . . . 2 ARG HB2 . 7330 1 12 . 1 1 2 2 ARG HB3 H 1 1.70 . . . . . . . 2 ARG HB3 . 7330 1 13 . 1 1 2 2 ARG HD2 H 1 3.08 . . . . . . . 2 ARG HD2 . 7330 1 14 . 1 1 2 2 ARG HD3 H 1 3.08 . . . . . . . 2 ARG HD3 . 7330 1 15 . 1 1 2 2 ARG HE H 1 7.69 . . . . . . . 2 ARG HE . 7330 1 16 . 1 1 2 2 ARG HG2 H 1 1.50 . . . . . . . 2 ARG HG2 . 7330 1 17 . 1 1 2 2 ARG HG3 H 1 1.32 . . . . . . . 2 ARG HG3 . 7330 1 18 . 1 1 3 3 ASP H H 1 8.42 . . . . . . . 3 ASP H . 7330 1 19 . 1 1 3 3 ASP HA H 1 5.35 . . . . . . . 3 ASP HA . 7330 1 20 . 1 1 3 3 ASP HB2 H 1 2.65 . . . . . . . 3 ASP HB2 . 7330 1 21 . 1 1 3 3 ASP HB3 H 1 2.48 . . . . . . . 3 ASP HB3 . 7330 1 22 . 1 1 4 4 ALA H H 1 8.05 . . . . . . . 4 ALA H . 7330 1 23 . 1 1 4 4 ALA HA H 1 4.32 . . . . . . . 4 ALA HA . 7330 1 24 . 1 1 4 4 ALA HB1 H 1 1.30 . . . . . . . 4 ALA HB . 7330 1 25 . 1 1 4 4 ALA HB2 H 1 1.30 . . . . . . . 4 ALA HB . 7330 1 26 . 1 1 4 4 ALA HB3 H 1 1.30 . . . . . . . 4 ALA HB . 7330 1 27 . 1 1 5 5 TYR H H 1 8.61 . . . . . . . 5 TYR H . 7330 1 28 . 1 1 5 5 TYR HA H 1 5.19 . . . . . . . 5 TYR HA . 7330 1 29 . 1 1 5 5 TYR HB2 H 1 2.93 . . . . . . . 5 TYR HB2 . 7330 1 30 . 1 1 5 5 TYR HB3 H 1 2.93 . . . . . . . 5 TYR HB3 . 7330 1 31 . 1 1 5 5 TYR HD1 H 1 7.34 . . . . . . . 5 TYR HD1 . 7330 1 32 . 1 1 5 5 TYR HD2 H 1 7.34 . . . . . . . 5 TYR HD2 . 7330 1 33 . 1 1 5 5 TYR HE1 H 1 6.98 . . . . . . . 5 TYR HE1 . 7330 1 34 . 1 1 5 5 TYR HE2 H 1 6.98 . . . . . . . 5 TYR HE2 . 7330 1 35 . 1 1 6 6 ILE H H 1 6.44 . . . . . . . 6 ILE H . 7330 1 36 . 1 1 6 6 ILE HA H 1 4.12 . . . . . . . 6 ILE HA . 7330 1 37 . 1 1 6 6 ILE HB H 1 1.80 . . . . . . . 6 ILE HB . 7330 1 38 . 1 1 6 6 ILE HD11 H 1 0.70 . . . . . . . 6 ILE HD1 . 7330 1 39 . 1 1 6 6 ILE HD12 H 1 0.70 . . . . . . . 6 ILE HD1 . 7330 1 40 . 1 1 6 6 ILE HD13 H 1 0.70 . . . . . . . 6 ILE HD1 . 7330 1 41 . 1 1 6 6 ILE HG12 H 1 1.78 . . . . . . . 6 ILE HG12 . 7330 1 42 . 1 1 6 6 ILE HG13 H 1 1.36 . . . . . . . 6 ILE HG13 . 7330 1 43 . 1 1 6 6 ILE HG21 H 1 0.74 . . . . . . . 6 ILE HG2 . 7330 1 44 . 1 1 6 6 ILE HG22 H 1 0.74 . . . . . . . 6 ILE HG2 . 7330 1 45 . 1 1 6 6 ILE HG23 H 1 0.74 . . . . . . . 6 ILE HG2 . 7330 1 46 . 1 1 7 7 ALA H H 1 7.88 . . . . . . . 7 ALA H . 7330 1 47 . 1 1 7 7 ALA HA H 1 5.34 . . . . . . . 7 ALA HA . 7330 1 48 . 1 1 7 7 ALA HB1 H 1 0.93 . . . . . . . 7 ALA HB . 7330 1 49 . 1 1 7 7 ALA HB2 H 1 0.93 . . . . . . . 7 ALA HB . 7330 1 50 . 1 1 7 7 ALA HB3 H 1 0.93 . . . . . . . 7 ALA HB . 7330 1 51 . 1 1 8 8 GLN H H 1 8.94 . . . . . . . 8 GLN H . 7330 1 52 . 1 1 8 8 GLN HA H 1 4.47 . . . . . . . 8 GLN HA . 7330 1 53 . 1 1 8 8 GLN HB2 H 1 1.63 . . . . . . . 8 GLN HB2 . 7330 1 54 . 1 1 8 8 GLN HB3 H 1 1.26 . . . . . . . 8 GLN HB3 . 7330 1 55 . 1 1 8 8 GLN HE21 H 1 6.47 . . . . . . . 8 GLN HE21 . 7330 1 56 . 1 1 8 8 GLN HE22 H 1 6.40 . . . . . . . 8 GLN HE22 . 7330 1 57 . 1 1 8 8 GLN HG2 H 1 1.47 . . . . . . . 8 GLN HG2 . 7330 1 58 . 1 1 8 8 GLN HG3 H 1 1.40 . . . . . . . 8 GLN HG3 . 7330 1 59 . 1 1 9 9 ASN H H 1 8.27 . . . . . . . 9 ASN H . 7330 1 60 . 1 1 9 9 ASN HA H 1 4.19 . . . . . . . 9 ASN HA . 7330 1 61 . 1 1 9 9 ASN HB2 H 1 2.34 . . . . . . . 9 ASN HB2 . 7330 1 62 . 1 1 9 9 ASN HB3 H 1 2.13 . . . . . . . 9 ASN HB3 . 7330 1 63 . 1 1 9 9 ASN HD21 H 1 6.74 . . . . . . . 9 ASN HD21 . 7330 1 64 . 1 1 9 9 ASN HD22 H 1 7.30 . . . . . . . 9 ASN HD22 . 7330 1 65 . 1 1 10 10 TYR H H 1 7.87 . . . . . . . 10 TYR H . 7330 1 66 . 1 1 10 10 TYR HA H 1 4.29 . . . . . . . 10 TYR HA . 7330 1 67 . 1 1 10 10 TYR HB2 H 1 2.46 . . . . . . . 10 TYR HB2 . 7330 1 68 . 1 1 10 10 TYR HB3 H 1 1.79 . . . . . . . 10 TYR HB3 . 7330 1 69 . 1 1 10 10 TYR HD1 H 1 7.08 . . . . . . . 10 TYR HD1 . 7330 1 70 . 1 1 10 10 TYR HD2 H 1 7.08 . . . . . . . 10 TYR HD2 . 7330 1 71 . 1 1 10 10 TYR HE1 H 1 6.79 . . . . . . . 10 TYR HE1 . 7330 1 72 . 1 1 10 10 TYR HE2 H 1 6.79 . . . . . . . 10 TYR HE2 . 7330 1 73 . 1 1 11 11 ASN H H 1 9.12 . . . . . . . 11 ASN H . 7330 1 74 . 1 1 11 11 ASN HA H 1 4.19 . . . . . . . 11 ASN HA . 7330 1 75 . 1 1 11 11 ASN HB2 H 1 3.90 . . . . . . . 11 ASN HB2 . 7330 1 76 . 1 1 11 11 ASN HB3 H 1 2.24 . . . . . . . 11 ASN HB3 . 7330 1 77 . 1 1 11 11 ASN HD21 H 1 7.04 . . . . . . . 11 ASN HD21 . 7330 1 78 . 1 1 11 11 ASN HD22 H 1 6.34 . . . . . . . 11 ASN HD22 . 7330 1 79 . 1 1 12 12 CYS H H 1 8.15 . . . . . . . 12 CYS H . 7330 1 80 . 1 1 12 12 CYS HA H 1 5.10 . . . . . . . 12 CYS HA . 7330 1 81 . 1 1 12 12 CYS HB2 H 1 3.14 . . . . . . . 12 CYS HB2 . 7330 1 82 . 1 1 12 12 CYS HB3 H 1 2.27 . . . . . . . 12 CYS HB3 . 7330 1 83 . 1 1 13 13 VAL H H 1 8.22 . . . . . . . 13 VAL H . 7330 1 84 . 1 1 13 13 VAL HA H 1 4.49 . . . . . . . 13 VAL HA . 7330 1 85 . 1 1 13 13 VAL HB H 1 2.57 . . . . . . . 13 VAL HB . 7330 1 86 . 1 1 13 13 VAL HG11 H 1 0.52 . . . . . . . 13 VAL HG1 . 7330 1 87 . 1 1 13 13 VAL HG12 H 1 0.52 . . . . . . . 13 VAL HG1 . 7330 1 88 . 1 1 13 13 VAL HG13 H 1 0.52 . . . . . . . 13 VAL HG1 . 7330 1 89 . 1 1 13 13 VAL HG21 H 1 0.48 . . . . . . . 13 VAL HG2 . 7330 1 90 . 1 1 13 13 VAL HG22 H 1 0.48 . . . . . . . 13 VAL HG2 . 7330 1 91 . 1 1 13 13 VAL HG23 H 1 0.48 . . . . . . . 13 VAL HG2 . 7330 1 92 . 1 1 14 14 TYR H H 1 9.05 . . . . . . . 14 TYR H . 7330 1 93 . 1 1 14 14 TYR HA H 1 4.50 . . . . . . . 14 TYR HA . 7330 1 94 . 1 1 14 14 TYR HB2 H 1 2.83 . . . . . . . 14 TYR HB2 . 7330 1 95 . 1 1 14 14 TYR HB3 H 1 2.73 . . . . . . . 14 TYR HB3 . 7330 1 96 . 1 1 14 14 TYR HD1 H 1 7.14 . . . . . . . 14 TYR HD1 . 7330 1 97 . 1 1 14 14 TYR HD2 H 1 7.14 . . . . . . . 14 TYR HD2 . 7330 1 98 . 1 1 14 14 TYR HE1 H 1 6.47 . . . . . . . 14 TYR HE1 . 7330 1 99 . 1 1 14 14 TYR HE2 H 1 6.47 . . . . . . . 14 TYR HE2 . 7330 1 100 . 1 1 15 15 HIS H H 1 8.65 . . . . . . . 15 HIS H . 7330 1 101 . 1 1 15 15 HIS HA H 1 5.11 . . . . . . . 15 HIS HA . 7330 1 102 . 1 1 15 15 HIS HB2 H 1 3.28 . . . . . . . 15 HIS HB2 . 7330 1 103 . 1 1 15 15 HIS HB3 H 1 3.22 . . . . . . . 15 HIS HB3 . 7330 1 104 . 1 1 15 15 HIS HD2 H 1 8.58 . . . . . . . 15 HIS HD2 . 7330 1 105 . 1 1 15 15 HIS HE1 H 1 7.40 . . . . . . . 15 HIS HE1 . 7330 1 106 . 1 1 16 16 CYS H H 1 8.20 . . . . . . . 16 CYS H . 7330 1 107 . 1 1 16 16 CYS HA H 1 4.21 . . . . . . . 16 CYS HA . 7330 1 108 . 1 1 16 16 CYS HB2 H 1 3.20 . . . . . . . 16 CYS HB2 . 7330 1 109 . 1 1 16 16 CYS HB3 H 1 3.20 . . . . . . . 16 CYS HB3 . 7330 1 110 . 1 1 17 17 ALA H H 1 8.88 . . . . . . . 17 ALA H . 7330 1 111 . 1 1 17 17 ALA HA H 1 4.55 . . . . . . . 17 ALA HA . 7330 1 112 . 1 1 17 17 ALA HB1 H 1 1.35 . . . . . . . 17 ALA HB . 7330 1 113 . 1 1 17 17 ALA HB2 H 1 1.35 . . . . . . . 17 ALA HB . 7330 1 114 . 1 1 17 17 ALA HB3 H 1 1.35 . . . . . . . 17 ALA HB . 7330 1 115 . 1 1 18 18 ARG H H 1 7.58 . . . . . . . 18 ARG H . 7330 1 116 . 1 1 18 18 ARG HA H 1 5.01 . . . . . . . 18 ARG HA . 7330 1 117 . 1 1 18 18 ARG HB2 H 1 2.11 . . . . . . . 18 ARG HB2 . 7330 1 118 . 1 1 18 18 ARG HB3 H 1 1.92 . . . . . . . 18 ARG HB3 . 7330 1 119 . 1 1 18 18 ARG HD2 H 1 3.30 . . . . . . . 18 ARG HD2 . 7330 1 120 . 1 1 18 18 ARG HD3 H 1 3.30 . . . . . . . 18 ARG HD3 . 7330 1 121 . 1 1 18 18 ARG HE H 1 7.25 . . . . . . . 18 ARG HE . 7330 1 122 . 1 1 18 18 ARG HG2 H 1 1.70 . . . . . . . 18 ARG HG2 . 7330 1 123 . 1 1 18 18 ARG HG3 H 1 1.70 . . . . . . . 18 ARG HG3 . 7330 1 124 . 1 1 19 19 ASP H H 1 9.01 . . . . . . . 19 ASP H . 7330 1 125 . 1 1 19 19 ASP HA H 1 4.15 . . . . . . . 19 ASP HA . 7330 1 126 . 1 1 19 19 ASP HB2 H 1 2.88 . . . . . . . 19 ASP HB2 . 7330 1 127 . 1 1 19 19 ASP HB3 H 1 2.69 . . . . . . . 19 ASP HB3 . 7330 1 128 . 1 1 20 20 ALA H H 1 8.94 . . . . . . . 20 ALA H . 7330 1 129 . 1 1 20 20 ALA HA H 1 4.09 . . . . . . . 20 ALA HA . 7330 1 130 . 1 1 20 20 ALA HB1 H 1 1.48 . . . . . . . 20 ALA HB . 7330 1 131 . 1 1 20 20 ALA HB2 H 1 1.48 . . . . . . . 20 ALA HB . 7330 1 132 . 1 1 20 20 ALA HB3 H 1 1.48 . . . . . . . 20 ALA HB . 7330 1 133 . 1 1 21 21 TYR H H 1 6.82 . . . . . . . 21 TYR H . 7330 1 134 . 1 1 21 21 TYR HA H 1 4.32 . . . . . . . 21 TYR HA . 7330 1 135 . 1 1 21 21 TYR HB2 H 1 3.39 . . . . . . . 21 TYR HB2 . 7330 1 136 . 1 1 21 21 TYR HB3 H 1 2.96 . . . . . . . 21 TYR HB3 . 7330 1 137 . 1 1 21 21 TYR HD1 H 1 7.11 . . . . . . . 21 TYR HD1 . 7330 1 138 . 1 1 21 21 TYR HD2 H 1 7.11 . . . . . . . 21 TYR HD2 . 7330 1 139 . 1 1 21 21 TYR HE1 H 1 6.81 . . . . . . . 21 TYR HE1 . 7330 1 140 . 1 1 21 21 TYR HE2 H 1 6.81 . . . . . . . 21 TYR HE2 . 7330 1 141 . 1 1 22 22 CYS H H 1 6.88 . . . . . . . 22 CYS H . 7330 1 142 . 1 1 22 22 CYS HA H 1 4.23 . . . . . . . 22 CYS HA . 7330 1 143 . 1 1 22 22 CYS HB2 H 1 2.74 . . . . . . . 22 CYS HB2 . 7330 1 144 . 1 1 22 22 CYS HB3 H 1 2.32 . . . . . . . 22 CYS HB3 . 7330 1 145 . 1 1 23 23 ASN H H 1 9.16 . . . . . . . 23 ASN H . 7330 1 146 . 1 1 23 23 ASN HA H 1 4.02 . . . . . . . 23 ASN HA . 7330 1 147 . 1 1 23 23 ASN HB2 H 1 2.84 . . . . . . . 23 ASN HB2 . 7330 1 148 . 1 1 23 23 ASN HB3 H 1 2.79 . . . . . . . 23 ASN HB3 . 7330 1 149 . 1 1 23 23 ASN HD21 H 1 7.66 . . . . . . . 23 ASN HD21 . 7330 1 150 . 1 1 23 23 ASN HD22 H 1 6.91 . . . . . . . 23 ASN HD22 . 7330 1 151 . 1 1 24 24 GLU H H 1 7.92 . . . . . . . 24 GLU H . 7330 1 152 . 1 1 24 24 GLU HA H 1 3.81 . . . . . . . 24 GLU HA . 7330 1 153 . 1 1 24 24 GLU HB2 H 1 2.06 . . . . . . . 24 GLU HB2 . 7330 1 154 . 1 1 24 24 GLU HB3 H 1 2.00 . . . . . . . 24 GLU HB3 . 7330 1 155 . 1 1 24 24 GLU HG2 H 1 2.30 . . . . . . . 24 GLU HG2 . 7330 1 156 . 1 1 24 24 GLU HG3 H 1 2.17 . . . . . . . 24 GLU HG3 . 7330 1 157 . 1 1 25 25 LEU H H 1 7.51 . . . . . . . 25 LEU H . 7330 1 158 . 1 1 25 25 LEU HA H 1 3.76 . . . . . . . 25 LEU HA . 7330 1 159 . 1 1 25 25 LEU HB2 H 1 1.32 . . . . . . . 25 LEU HB2 . 7330 1 160 . 1 1 25 25 LEU HB3 H 1 0.99 . . . . . . . 25 LEU HB3 . 7330 1 161 . 1 1 25 25 LEU HD11 H 1 0.26 . . . . . . . 25 LEU HD1 . 7330 1 162 . 1 1 25 25 LEU HD12 H 1 0.26 . . . . . . . 25 LEU HD1 . 7330 1 163 . 1 1 25 25 LEU HD13 H 1 0.26 . . . . . . . 25 LEU HD1 . 7330 1 164 . 1 1 25 25 LEU HD21 H 1 -0.12 . . . . . . . 25 LEU HD2 . 7330 1 165 . 1 1 25 25 LEU HD22 H 1 -0.12 . . . . . . . 25 LEU HD2 . 7330 1 166 . 1 1 25 25 LEU HD23 H 1 -0.12 . . . . . . . 25 LEU HD2 . 7330 1 167 . 1 1 25 25 LEU HG H 1 0.85 . . . . . . . 25 LEU HG . 7330 1 168 . 1 1 26 26 CYS H H 1 8.78 . . . . . . . 26 CYS H . 7330 1 169 . 1 1 26 26 CYS HA H 1 3.96 . . . . . . . 26 CYS HA . 7330 1 170 . 1 1 26 26 CYS HB2 H 1 2.57 . . . . . . . 26 CYS HB2 . 7330 1 171 . 1 1 26 26 CYS HB3 H 1 2.57 . . . . . . . 26 CYS HB3 . 7330 1 172 . 1 1 27 27 THR H H 1 8.21 . . . . . . . 27 THR H . 7330 1 173 . 1 1 27 27 THR HA H 1 4.29 . . . . . . . 27 THR HA . 7330 1 174 . 1 1 27 27 THR HB H 1 4.14 . . . . . . . 27 THR HB . 7330 1 175 . 1 1 27 27 THR HG21 H 1 1.12 . . . . . . . 27 THR HG1 . 7330 1 176 . 1 1 27 27 THR HG22 H 1 1.12 . . . . . . . 27 THR HG1 . 7330 1 177 . 1 1 27 27 THR HG23 H 1 1.12 . . . . . . . 27 THR HG1 . 7330 1 178 . 1 1 28 28 LYS H H 1 8.30 . . . . . . . 28 LYS H . 7330 1 179 . 1 1 28 28 LYS HA H 1 4.13 . . . . . . . 28 LYS HA . 7330 1 180 . 1 1 28 28 LYS HB2 H 1 2.00 . . . . . . . 28 LYS HB2 . 7330 1 181 . 1 1 28 28 LYS HB3 H 1 1.83 . . . . . . . 28 LYS HB3 . 7330 1 182 . 1 1 28 28 LYS HD2 H 1 1.60 . . . . . . . 28 LYS HD2 . 7330 1 183 . 1 1 28 28 LYS HD3 H 1 1.60 . . . . . . . 28 LYS HD3 . 7330 1 184 . 1 1 28 28 LYS HE2 H 1 2.90 . . . . . . . 28 LYS HE2 . 7330 1 185 . 1 1 28 28 LYS HE3 H 1 2.90 . . . . . . . 28 LYS HE3 . 7330 1 186 . 1 1 28 28 LYS HG2 H 1 1.47 . . . . . . . 28 LYS HG2 . 7330 1 187 . 1 1 28 28 LYS HG3 H 1 1.47 . . . . . . . 28 LYS HG3 . 7330 1 188 . 1 1 28 28 LYS HZ1 H 1 7.50 . . . . . . . 28 LYS HZ . 7330 1 189 . 1 1 28 28 LYS HZ2 H 1 7.50 . . . . . . . 28 LYS HZ . 7330 1 190 . 1 1 28 28 LYS HZ3 H 1 7.50 . . . . . . . 28 LYS HZ . 7330 1 191 . 1 1 29 29 ASN H H 1 7.03 . . . . . . . 29 ASN H . 7330 1 192 . 1 1 29 29 ASN HA H 1 4.65 . . . . . . . 29 ASN HA . 7330 1 193 . 1 1 29 29 ASN HB2 H 1 2.99 . . . . . . . 29 ASN HB2 . 7330 1 194 . 1 1 29 29 ASN HB3 H 1 2.39 . . . . . . . 29 ASN HB3 . 7330 1 195 . 1 1 29 29 ASN HD21 H 1 7.36 . . . . . . . 29 ASN HD21 . 7330 1 196 . 1 1 29 29 ASN HD22 H 1 7.52 . . . . . . . 29 ASN HD22 . 7330 1 197 . 1 1 30 30 GLY H H 1 7.69 . . . . . . . 30 GLY H . 7330 1 198 . 1 1 30 30 GLY HA2 H 1 4.15 . . . . . . . 30 GLY HA2 . 7330 1 199 . 1 1 30 30 GLY HA3 H 1 3.74 . . . . . . . 30 GLY HA3 . 7330 1 200 . 1 1 31 31 ALA H H 1 7.90 . . . . . . . 31 ALA H . 7330 1 201 . 1 1 31 31 ALA HA H 1 4.69 . . . . . . . 31 ALA HA . 7330 1 202 . 1 1 31 31 ALA HB1 H 1 1.25 . . . . . . . 31 ALA HB . 7330 1 203 . 1 1 31 31 ALA HB2 H 1 1.25 . . . . . . . 31 ALA HB . 7330 1 204 . 1 1 31 31 ALA HB3 H 1 1.25 . . . . . . . 31 ALA HB . 7330 1 205 . 1 1 32 32 LYS H H 1 7.84 . . . . . . . 32 LYS H . 7330 1 206 . 1 1 32 32 LYS HA H 1 4.14 . . . . . . . 32 LYS HA . 7330 1 207 . 1 1 32 32 LYS HB2 H 1 1.78 . . . . . . . 32 LYS HB2 . 7330 1 208 . 1 1 32 32 LYS HB3 H 1 1.67 . . . . . . . 32 LYS HB3 . 7330 1 209 . 1 1 32 32 LYS HD2 H 1 1.54 . . . . . . . 32 LYS HD2 . 7330 1 210 . 1 1 32 32 LYS HD3 H 1 1.54 . . . . . . . 32 LYS HD3 . 7330 1 211 . 1 1 32 32 LYS HE2 H 1 2.99 . . . . . . . 32 LYS HE2 . 7330 1 212 . 1 1 32 32 LYS HE3 H 1 2.99 . . . . . . . 32 LYS HE3 . 7330 1 213 . 1 1 32 32 LYS HG2 H 1 1.45 . . . . . . . 32 LYS HG2 . 7330 1 214 . 1 1 32 32 LYS HG3 H 1 1.45 . . . . . . . 32 LYS HG3 . 7330 1 215 . 1 1 32 32 LYS HZ1 H 1 8.56 . . . . . . . 32 LYS HZ . 7330 1 216 . 1 1 32 32 LYS HZ2 H 1 8.56 . . . . . . . 32 LYS HZ . 7330 1 217 . 1 1 32 32 LYS HZ3 H 1 8.56 . . . . . . . 32 LYS HZ . 7330 1 218 . 1 1 33 33 SER H H 1 7.45 . . . . . . . 33 SER H . 7330 1 219 . 1 1 33 33 SER HA H 1 4.50 . . . . . . . 33 SER HA . 7330 1 220 . 1 1 33 33 SER HB2 H 1 3.96 . . . . . . . 33 SER HB2 . 7330 1 221 . 1 1 33 33 SER HB3 H 1 3.91 . . . . . . . 33 SER HB3 . 7330 1 222 . 1 1 34 34 GLY H H 1 8.71 . . . . . . . 34 GLY H . 7330 1 223 . 1 1 34 34 GLY HA2 H 1 5.09 . . . . . . . 34 GLY HA2 . 7330 1 224 . 1 1 34 34 GLY HA3 H 1 3.86 . . . . . . . 34 GLY HA3 . 7330 1 225 . 1 1 35 35 SER H H 1 8.91 . . . . . . . 35 SER H . 7330 1 226 . 1 1 35 35 SER HA H 1 4.60 . . . . . . . 35 SER HA . 7330 1 227 . 1 1 35 35 SER HB2 H 1 3.87 . . . . . . . 35 SER HB2 . 7330 1 228 . 1 1 35 35 SER HB3 H 1 3.80 . . . . . . . 35 SER HB3 . 7330 1 229 . 1 1 36 36 CYS H H 1 9.77 . . . . . . . 36 CYS H . 7330 1 230 . 1 1 36 36 CYS HA H 1 5.56 . . . . . . . 36 CYS HA . 7330 1 231 . 1 1 36 36 CYS HB2 H 1 3.00 . . . . . . . 36 CYS HB2 . 7330 1 232 . 1 1 36 36 CYS HB3 H 1 2.93 . . . . . . . 36 CYS HB3 . 7330 1 233 . 1 1 37 37 PRO HA H 1 4.40 . . . . . . . 37 PRO HA . 7330 1 234 . 1 1 37 37 PRO HB2 H 1 2.20 . . . . . . . 37 PRO HB2 . 7330 1 235 . 1 1 37 37 PRO HB3 H 1 2.08 . . . . . . . 37 PRO HB3 . 7330 1 236 . 1 1 37 37 PRO HD2 H 1 3.70 . . . . . . . 37 PRO HD2 . 7330 1 237 . 1 1 37 37 PRO HD3 H 1 3.70 . . . . . . . 37 PRO HD3 . 7330 1 238 . 1 1 37 37 PRO HG2 H 1 1.83 . . . . . . . 37 PRO HG2 . 7330 1 239 . 1 1 37 37 PRO HG3 H 1 1.83 . . . . . . . 37 PRO HG3 . 7330 1 240 . 1 1 38 38 TYR H H 1 8.06 . . . . . . . 38 TYR H . 7330 1 241 . 1 1 38 38 TYR HA H 1 3.93 . . . . . . . 38 TYR HA . 7330 1 242 . 1 1 38 38 TYR HB2 H 1 2.93 . . . . . . . 38 TYR HB2 . 7330 1 243 . 1 1 38 38 TYR HB3 H 1 2.76 . . . . . . . 38 TYR HB3 . 7330 1 244 . 1 1 38 38 TYR HD1 H 1 6.89 . . . . . . . 38 TYR HD1 . 7330 1 245 . 1 1 38 38 TYR HD2 H 1 6.89 . . . . . . . 38 TYR HD2 . 7330 1 246 . 1 1 38 38 TYR HE1 H 1 6.77 . . . . . . . 38 TYR HE1 . 7330 1 247 . 1 1 38 38 TYR HE2 H 1 6.77 . . . . . . . 38 TYR HE2 . 7330 1 248 . 1 1 39 39 LEU H H 1 7.20 . . . . . . . 39 LEU H . 7330 1 249 . 1 1 39 39 LEU HA H 1 4.39 . . . . . . . 39 LEU HA . 7330 1 250 . 1 1 39 39 LEU HB2 H 1 1.38 . . . . . . . 39 LEU HB2 . 7330 1 251 . 1 1 39 39 LEU HB3 H 1 1.38 . . . . . . . 39 LEU HB3 . 7330 1 252 . 1 1 39 39 LEU HD11 H 1 0.79 . . . . . . . 39 LEU HD1 . 7330 1 253 . 1 1 39 39 LEU HD12 H 1 0.79 . . . . . . . 39 LEU HD1 . 7330 1 254 . 1 1 39 39 LEU HD13 H 1 0.79 . . . . . . . 39 LEU HD1 . 7330 1 255 . 1 1 39 39 LEU HD21 H 1 0.74 . . . . . . . 39 LEU HD2 . 7330 1 256 . 1 1 39 39 LEU HD22 H 1 0.74 . . . . . . . 39 LEU HD2 . 7330 1 257 . 1 1 39 39 LEU HD23 H 1 0.74 . . . . . . . 39 LEU HD2 . 7330 1 258 . 1 1 39 39 LEU HG H 1 1.28 . . . . . . . 39 LEU HG . 7330 1 259 . 1 1 40 40 GLY H H 1 8.03 . . . . . . . 40 GLY H . 7330 1 260 . 1 1 40 40 GLY HA2 H 1 4.18 . . . . . . . 40 GLY HA2 . 7330 1 261 . 1 1 40 40 GLY HA3 H 1 3.60 . . . . . . . 40 GLY HA3 . 7330 1 262 . 1 1 41 41 GLU H H 1 8.47 . . . . . . . 41 GLU H . 7330 1 263 . 1 1 41 41 GLU HA H 1 3.74 . . . . . . . 41 GLU HA . 7330 1 264 . 1 1 41 41 GLU HB2 H 1 1.80 . . . . . . . 41 GLU HB2 . 7330 1 265 . 1 1 41 41 GLU HB3 H 1 1.63 . . . . . . . 41 GLU HB3 . 7330 1 266 . 1 1 41 41 GLU HG2 H 1 1.99 . . . . . . . 41 GLU HG2 . 7330 1 267 . 1 1 41 41 GLU HG3 H 1 1.99 . . . . . . . 41 GLU HG3 . 7330 1 268 . 1 1 42 42 HIS H H 1 7.52 . . . . . . . 42 HIS H . 7330 1 269 . 1 1 42 42 HIS HA H 1 4.47 . . . . . . . 42 HIS HA . 7330 1 270 . 1 1 42 42 HIS HB2 H 1 2.80 . . . . . . . 42 HIS HB2 . 7330 1 271 . 1 1 42 42 HIS HB3 H 1 2.57 . . . . . . . 42 HIS HB3 . 7330 1 272 . 1 1 42 42 HIS HD2 H 1 8.30 . . . . . . . 42 HIS HD2 . 7330 1 273 . 1 1 42 42 HIS HE1 H 1 7.11 . . . . . . . 42 HIS HE1 . 7330 1 274 . 1 1 43 43 LYS H H 1 8.28 . . . . . . . 43 LYS H . 7330 1 275 . 1 1 43 43 LYS HA H 1 4.13 . . . . . . . 43 LYS HA . 7330 1 276 . 1 1 43 43 LYS HB2 H 1 2.00 . . . . . . . 43 LYS HB2 . 7330 1 277 . 1 1 43 43 LYS HB3 H 1 1.84 . . . . . . . 43 LYS HB3 . 7330 1 278 . 1 1 43 43 LYS HD2 H 1 1.50 . . . . . . . 43 LYS HD2 . 7330 1 279 . 1 1 43 43 LYS HD3 H 1 1.50 . . . . . . . 43 LYS HD3 . 7330 1 280 . 1 1 43 43 LYS HG2 H 1 1.46 . . . . . . . 43 LYS HG2 . 7330 1 281 . 1 1 43 43 LYS HG3 H 1 1.46 . . . . . . . 43 LYS HG3 . 7330 1 282 . 1 1 44 44 PHE H H 1 8.92 . . . . . . . 44 PHE H . 7330 1 283 . 1 1 44 44 PHE HA H 1 3.85 . . . . . . . 44 PHE HA . 7330 1 284 . 1 1 44 44 PHE HB2 H 1 2.73 . . . . . . . 44 PHE HB2 . 7330 1 285 . 1 1 44 44 PHE HB3 H 1 2.67 . . . . . . . 44 PHE HB3 . 7330 1 286 . 1 1 44 44 PHE HD1 H 1 7.00 . . . . . . . 44 PHE HD1 . 7330 1 287 . 1 1 44 44 PHE HD2 H 1 7.00 . . . . . . . 44 PHE HD2 . 7330 1 288 . 1 1 44 44 PHE HE1 H 1 6.79 . . . . . . . 44 PHE HE1 . 7330 1 289 . 1 1 44 44 PHE HE2 H 1 6.79 . . . . . . . 44 PHE HE2 . 7330 1 290 . 1 1 44 44 PHE HZ H 1 6.79 . . . . . . . 44 PHE HZ . 7330 1 291 . 1 1 45 45 ALA H H 1 7.45 . . . . . . . 45 ALA H . 7330 1 292 . 1 1 45 45 ALA HA H 1 5.39 . . . . . . . 45 ALA HA . 7330 1 293 . 1 1 45 45 ALA HB1 H 1 1.31 . . . . . . . 45 ALA HB . 7330 1 294 . 1 1 45 45 ALA HB2 H 1 1.31 . . . . . . . 45 ALA HB . 7330 1 295 . 1 1 45 45 ALA HB3 H 1 1.31 . . . . . . . 45 ALA HB . 7330 1 296 . 1 1 46 46 CYS H H 1 8.21 . . . . . . . 46 CYS H . 7330 1 297 . 1 1 46 46 CYS HA H 1 5.43 . . . . . . . 46 CYS HA . 7330 1 298 . 1 1 46 46 CYS HB2 H 1 2.74 . . . . . . . 46 CYS HB2 . 7330 1 299 . 1 1 46 46 CYS HB3 H 1 2.74 . . . . . . . 46 CYS HB3 . 7330 1 300 . 1 1 47 47 TYR H H 1 9.23 . . . . . . . 47 TYR H . 7330 1 301 . 1 1 47 47 TYR HA H 1 4.48 . . . . . . . 47 TYR HA . 7330 1 302 . 1 1 47 47 TYR HB2 H 1 2.68 . . . . . . . 47 TYR HB2 . 7330 1 303 . 1 1 47 47 TYR HB3 H 1 2.49 . . . . . . . 47 TYR HB3 . 7330 1 304 . 1 1 47 47 TYR HD1 H 1 5.81 . . . . . . . 47 TYR HD1 . 7330 1 305 . 1 1 47 47 TYR HD2 H 1 5.81 . . . . . . . 47 TYR HD2 . 7330 1 306 . 1 1 47 47 TYR HE1 H 1 6.43 . . . . . . . 47 TYR HE1 . 7330 1 307 . 1 1 47 47 TYR HE2 H 1 6.43 . . . . . . . 47 TYR HE2 . 7330 1 308 . 1 1 48 48 CYS H H 1 8.72 . . . . . . . 48 CYS H . 7330 1 309 . 1 1 48 48 CYS HA H 1 5.35 . . . . . . . 48 CYS HA . 7330 1 310 . 1 1 48 48 CYS HB2 H 1 2.90 . . . . . . . 48 CYS HB2 . 7330 1 311 . 1 1 48 48 CYS HB3 H 1 2.51 . . . . . . . 48 CYS HB3 . 7330 1 312 . 1 1 49 49 LYS H H 1 8.08 . . . . . . . 49 LYS H . 7330 1 313 . 1 1 49 49 LYS HA H 1 4.48 . . . . . . . 49 LYS HA . 7330 1 314 . 1 1 49 49 LYS HB2 H 1 1.63 . . . . . . . 49 LYS HB2 . 7330 1 315 . 1 1 49 49 LYS HB3 H 1 1.46 . . . . . . . 49 LYS HB3 . 7330 1 316 . 1 1 49 49 LYS HD2 H 1 1.28 . . . . . . . 49 LYS HD2 . 7330 1 317 . 1 1 49 49 LYS HD3 H 1 1.28 . . . . . . . 49 LYS HD3 . 7330 1 318 . 1 1 49 49 LYS HE2 H 1 2.98 . . . . . . . 49 LYS HE2 . 7330 1 319 . 1 1 49 49 LYS HE3 H 1 2.98 . . . . . . . 49 LYS HE3 . 7330 1 320 . 1 1 49 49 LYS HG2 H 1 1.08 . . . . . . . 49 LYS HG2 . 7330 1 321 . 1 1 49 49 LYS HG3 H 1 1.08 . . . . . . . 49 LYS HG3 . 7330 1 322 . 1 1 50 50 ASP H H 1 8.94 . . . . . . . 50 ASP H . 7330 1 323 . 1 1 50 50 ASP HA H 1 3.86 . . . . . . . 50 ASP HA . 7330 1 324 . 1 1 50 50 ASP HB2 H 1 2.73 . . . . . . . 50 ASP HB2 . 7330 1 325 . 1 1 50 50 ASP HB3 H 1 2.67 . . . . . . . 50 ASP HB3 . 7330 1 326 . 1 1 51 51 LEU H H 1 8.83 . . . . . . . 51 LEU H . 7330 1 327 . 1 1 51 51 LEU HA H 1 4.15 . . . . . . . 51 LEU HA . 7330 1 328 . 1 1 51 51 LEU HB2 H 1 1.97 . . . . . . . 51 LEU HB2 . 7330 1 329 . 1 1 51 51 LEU HB3 H 1 1.07 . . . . . . . 51 LEU HB3 . 7330 1 330 . 1 1 51 51 LEU HD11 H 1 0.88 . . . . . . . 51 LEU HD1 . 7330 1 331 . 1 1 51 51 LEU HD12 H 1 0.88 . . . . . . . 51 LEU HD1 . 7330 1 332 . 1 1 51 51 LEU HD13 H 1 0.88 . . . . . . . 51 LEU HD1 . 7330 1 333 . 1 1 51 51 LEU HD21 H 1 0.65 . . . . . . . 51 LEU HD2 . 7330 1 334 . 1 1 51 51 LEU HD22 H 1 0.65 . . . . . . . 51 LEU HD2 . 7330 1 335 . 1 1 51 51 LEU HD23 H 1 0.65 . . . . . . . 51 LEU HD2 . 7330 1 336 . 1 1 51 51 LEU HG H 1 1.70 . . . . . . . 51 LEU HG . 7330 1 337 . 1 1 52 52 PRO HA H 1 4.33 . . . . . . . 52 PRO HA . 7330 1 338 . 1 1 52 52 PRO HB2 H 1 2.32 . . . . . . . 52 PRO HB2 . 7330 1 339 . 1 1 52 52 PRO HB3 H 1 2.02 . . . . . . . 52 PRO HB3 . 7330 1 340 . 1 1 52 52 PRO HD2 H 1 3.76 . . . . . . . 52 PRO HD2 . 7330 1 341 . 1 1 52 52 PRO HD3 H 1 3.55 . . . . . . . 52 PRO HD3 . 7330 1 342 . 1 1 52 52 PRO HG2 H 1 2.39 . . . . . . . 52 PRO HG2 . 7330 1 343 . 1 1 52 52 PRO HG3 H 1 2.11 . . . . . . . 52 PRO HG3 . 7330 1 344 . 1 1 53 53 ASP H H 1 8.61 . . . . . . . 53 ASP H . 7330 1 345 . 1 1 53 53 ASP HA H 1 4.10 . . . . . . . 53 ASP HA . 7330 1 346 . 1 1 53 53 ASP HB2 H 1 2.62 . . . . . . . 53 ASP HB2 . 7330 1 347 . 1 1 53 53 ASP HB3 H 1 2.46 . . . . . . . 53 ASP HB3 . 7330 1 348 . 1 1 54 54 ASN H H 1 8.10 . . . . . . . 54 ASN H . 7330 1 349 . 1 1 54 54 ASN HA H 1 4.49 . . . . . . . 54 ASN HA . 7330 1 350 . 1 1 54 54 ASN HB2 H 1 2.98 . . . . . . . 54 ASN HB2 . 7330 1 351 . 1 1 54 54 ASN HB3 H 1 2.68 . . . . . . . 54 ASN HB3 . 7330 1 352 . 1 1 54 54 ASN HD21 H 1 7.55 . . . . . . . 54 ASN HD21 . 7330 1 353 . 1 1 54 54 ASN HD22 H 1 6.77 . . . . . . . 54 ASN HD22 . 7330 1 354 . 1 1 55 55 VAL H H 1 7.32 . . . . . . . 55 VAL H . 7330 1 355 . 1 1 55 55 VAL HA H 1 4.28 . . . . . . . 55 VAL HA . 7330 1 356 . 1 1 55 55 VAL HB H 1 1.89 . . . . . . . 55 VAL HB . 7330 1 357 . 1 1 55 55 VAL HG11 H 1 1.18 . . . . . . . 55 VAL HG1 . 7330 1 358 . 1 1 55 55 VAL HG12 H 1 1.18 . . . . . . . 55 VAL HG1 . 7330 1 359 . 1 1 55 55 VAL HG13 H 1 1.18 . . . . . . . 55 VAL HG1 . 7330 1 360 . 1 1 55 55 VAL HG21 H 1 1.13 . . . . . . . 55 VAL HG2 . 7330 1 361 . 1 1 55 55 VAL HG22 H 1 1.13 . . . . . . . 55 VAL HG2 . 7330 1 362 . 1 1 55 55 VAL HG23 H 1 1.13 . . . . . . . 55 VAL HG2 . 7330 1 363 . 1 1 56 56 PRO HA H 1 4.29 . . . . . . . 56 PRO HA . 7330 1 364 . 1 1 56 56 PRO HB2 H 1 2.25 . . . . . . . 56 PRO HB2 . 7330 1 365 . 1 1 56 56 PRO HB3 H 1 2.20 . . . . . . . 56 PRO HB3 . 7330 1 366 . 1 1 56 56 PRO HD2 H 1 4.04 . . . . . . . 56 PRO HD2 . 7330 1 367 . 1 1 56 56 PRO HD3 H 1 3.93 . . . . . . . 56 PRO HD3 . 7330 1 368 . 1 1 56 56 PRO HG2 H 1 1.92 . . . . . . . 56 PRO HG2 . 7330 1 369 . 1 1 56 56 PRO HG3 H 1 1.92 . . . . . . . 56 PRO HG3 . 7330 1 370 . 1 1 57 57 ILE H H 1 7.75 . . . . . . . 57 ILE H . 7330 1 371 . 1 1 57 57 ILE HA H 1 4.91 . . . . . . . 57 ILE HA . 7330 1 372 . 1 1 57 57 ILE HB H 1 1.82 . . . . . . . 57 ILE HB . 7330 1 373 . 1 1 57 57 ILE HD11 H 1 0.72 . . . . . . . 57 ILE HD1 . 7330 1 374 . 1 1 57 57 ILE HD12 H 1 0.72 . . . . . . . 57 ILE HD1 . 7330 1 375 . 1 1 57 57 ILE HD13 H 1 0.72 . . . . . . . 57 ILE HD1 . 7330 1 376 . 1 1 57 57 ILE HG12 H 1 1.17 . . . . . . . 57 ILE HG12 . 7330 1 377 . 1 1 57 57 ILE HG13 H 1 0.90 . . . . . . . 57 ILE HG13 . 7330 1 378 . 1 1 57 57 ILE HG21 H 1 0.65 . . . . . . . 57 ILE HG2 . 7330 1 379 . 1 1 57 57 ILE HG22 H 1 0.65 . . . . . . . 57 ILE HG2 . 7330 1 380 . 1 1 57 57 ILE HG23 H 1 0.65 . . . . . . . 57 ILE HG2 . 7330 1 381 . 1 1 58 58 ARG H H 1 8.38 . . . . . . . 58 ARG H . 7330 1 382 . 1 1 58 58 ARG HA H 1 4.32 . . . . . . . 58 ARG HA . 7330 1 383 . 1 1 58 58 ARG HB2 H 1 1.86 . . . . . . . 58 ARG HB2 . 7330 1 384 . 1 1 58 58 ARG HB3 H 1 1.18 . . . . . . . 58 ARG HB3 . 7330 1 385 . 1 1 58 58 ARG HD2 H 1 3.10 . . . . . . . 58 ARG HD2 . 7330 1 386 . 1 1 58 58 ARG HD3 H 1 3.10 . . . . . . . 58 ARG HD3 . 7330 1 387 . 1 1 58 58 ARG HE H 1 7.90 . . . . . . . 58 ARG HE . 7330 1 388 . 1 1 58 58 ARG HG2 H 1 1.30 . . . . . . . 58 ARG HG2 . 7330 1 389 . 1 1 58 58 ARG HG3 H 1 1.30 . . . . . . . 58 ARG HG3 . 7330 1 390 . 1 1 59 59 VAL H H 1 9.36 . . . . . . . 59 VAL H . 7330 1 391 . 1 1 59 59 VAL HA H 1 4.88 . . . . . . . 59 VAL HA . 7330 1 392 . 1 1 59 59 VAL HB H 1 2.38 . . . . . . . 59 VAL HB . 7330 1 393 . 1 1 59 59 VAL HG11 H 1 0.94 . . . . . . . 59 VAL HG1 . 7330 1 394 . 1 1 59 59 VAL HG12 H 1 0.94 . . . . . . . 59 VAL HG1 . 7330 1 395 . 1 1 59 59 VAL HG13 H 1 0.94 . . . . . . . 59 VAL HG1 . 7330 1 396 . 1 1 59 59 VAL HG21 H 1 0.80 . . . . . . . 59 VAL HG2 . 7330 1 397 . 1 1 59 59 VAL HG22 H 1 0.80 . . . . . . . 59 VAL HG2 . 7330 1 398 . 1 1 59 59 VAL HG23 H 1 0.80 . . . . . . . 59 VAL HG2 . 7330 1 399 . 1 1 60 60 PRO HA H 1 4.29 . . . . . . . 60 PRO HA . 7330 1 400 . 1 1 60 60 PRO HB2 H 1 2.24 . . . . . . . 60 PRO HB2 . 7330 1 401 . 1 1 60 60 PRO HB3 H 1 2.16 . . . . . . . 60 PRO HB3 . 7330 1 402 . 1 1 60 60 PRO HD2 H 1 3.70 . . . . . . . 60 PRO HD2 . 7330 1 403 . 1 1 60 60 PRO HD3 H 1 3.81 . . . . . . . 60 PRO HD3 . 7330 1 404 . 1 1 60 60 PRO HG2 H 1 1.90 . . . . . . . 60 PRO HG2 . 7330 1 405 . 1 1 60 60 PRO HG3 H 1 1.81 . . . . . . . 60 PRO HG3 . 7330 1 406 . 1 1 61 61 GLY H H 1 8.22 . . . . . . . 61 GLY H . 7330 1 407 . 1 1 61 61 GLY HA2 H 1 4.49 . . . . . . . 61 GLY HA2 . 7330 1 408 . 1 1 61 61 GLY HA3 H 1 3.74 . . . . . . . 61 GLY HA3 . 7330 1 409 . 1 1 62 62 LYS H H 1 8.55 . . . . . . . 62 LYS H . 7330 1 410 . 1 1 62 62 LYS HA H 1 4.43 . . . . . . . 62 LYS HA . 7330 1 411 . 1 1 62 62 LYS HB2 H 1 1.78 . . . . . . . 62 LYS HB2 . 7330 1 412 . 1 1 62 62 LYS HB3 H 1 1.74 . . . . . . . 62 LYS HB3 . 7330 1 413 . 1 1 62 62 LYS HD2 H 1 1.69 . . . . . . . 62 LYS HD2 . 7330 1 414 . 1 1 62 62 LYS HD3 H 1 1.69 . . . . . . . 62 LYS HD3 . 7330 1 415 . 1 1 62 62 LYS HE2 H 1 3.00 . . . . . . . 62 LYS HE2 . 7330 1 416 . 1 1 62 62 LYS HE3 H 1 3.00 . . . . . . . 62 LYS HE3 . 7330 1 417 . 1 1 62 62 LYS HG2 H 1 1.44 . . . . . . . 62 LYS HG2 . 7330 1 418 . 1 1 62 62 LYS HG3 H 1 1.44 . . . . . . . 62 LYS HG3 . 7330 1 419 . 1 1 63 63 CYS H H 1 8.54 . . . . . . . 63 CYS H . 7330 1 420 . 1 1 63 63 CYS HA H 1 5.29 . . . . . . . 63 CYS HA . 7330 1 421 . 1 1 63 63 CYS HB2 H 1 3.73 . . . . . . . 63 CYS HB2 . 7330 1 422 . 1 1 63 63 CYS HB3 H 1 2.57 . . . . . . . 63 CYS HB3 . 7330 1 423 . 1 1 64 64 HIS H H 1 9.10 . . . . . . . 64 HIS H . 7330 1 424 . 1 1 64 64 HIS HA H 1 4.72 . . . . . . . 64 HIS HA . 7330 1 425 . 1 1 64 64 HIS HB2 H 1 3.36 . . . . . . . 64 HIS HB2 . 7330 1 426 . 1 1 64 64 HIS HB3 H 1 3.00 . . . . . . . 64 HIS HB3 . 7330 1 427 . 1 1 64 64 HIS HD2 H 1 7.24 . . . . . . . 64 HIS HD2 . 7330 1 428 . 1 1 64 64 HIS HE1 H 1 8.40 . . . . . . . 64 HIS HE1 . 7330 1 stop_ save_