data_18946 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18946 _Entry.Title ; Solution structure of the insecticidal spider-venom peptide Aps III ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-10 _Entry.Accession_date 2013-01-10 _Entry.Last_release_date 2013-03-25 _Entry.Original_release_date 2013-03-25 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Aps III' _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 Glenn King . F. . 18946 2 Niraj Bende . S. . 18946 3 Mehdi Mobli . . . 18946 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18946 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Asp III' . 18946 'inhibitor cystine knot' . 18946 'insect toxin' . 18946 mu-CUTX-As1a . 18946 'voltage-gated sodium channel' . 18946 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18946 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 136 18946 '15N chemical shifts' 40 18946 '1H chemical shifts' 209 18946 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 . . 2013-03-25 2013-01-10 original author . 18946 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M36 'BMRB Entry Tracking System' 18946 stop_ save_ ############### # Citations # ############### save_entry_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_1 _Citation.Entry_ID 18946 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 1440641 _Citation.Full_citation . _Citation.Title 'Identification of insecticidal peptides from venom of the trap-door spider, Aptostichus schlingeri (Ctenizidae)' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Toxicon _Citation.Journal_name_full . _Citation.Journal_volume 30 _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 1043 _Citation.Page_last 1050 _Citation.Year 1992 _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 W Skinner . S. . 18946 1 2 P Dennis . A. . 18946 1 3 J Li . P. . 18946 1 4 G Quistad . ZB . 18946 1 stop_ save_ save_entry_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode entry_citation_2 _Citation.Entry_ID 18946 _Citation.ID 2 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The insecticidal toxin Aps III is an atypical knottin peptide that potently blocks insect voltage-gated sodium channels ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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.Entry_ID _Citation_author.Citation_ID 1 Niraj Bende . S. . 18946 2 2 Eunji Kang . . . 18946 2 3 Volker Herzig . . . 18946 2 4 Mehdi Mobli . . . 18946 2 5 Frank Bosmans . . . 18946 2 6 Graham Nicholson . M. . 18946 2 7 Glenn King . F. . 18946 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18946 _Assembly.ID 1 _Assembly.Name As1a _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 As1a 1 $As1a A . yes native no no . . . 18946 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 disulfide single . 1 As1a 1 CYS 2 2 SG . 1 As1a 1 CYS 16 16 SG . As1a 2 CYS SG . As1a 16 CYS SG 18946 1 2 disulfide single . 1 As1a 1 CYS 9 9 SG . 1 As1a 1 CYS 20 20 SG . As1a 9 CYS SG . As1a 20 CYS SG 18946 1 3 disulfide single . 1 As1a 1 CYS 15 15 SG . 1 As1a 1 CYS 36 36 SG . As1a 15 CYS SG . As1a 36 CYS SG 18946 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_As1a _Entity.Sf_category entity _Entity.Sf_framecode As1a _Entity.Entry_ID 18946 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name As1a _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 ; SCNSKGTPCTNADECCGGKC AYNVWNCIGGGCSKTCGY ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3859.327 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2M36 . "Solution Structure Of The Insecticidal Spider-venom Peptide Aps Iii" . . . . . 97.37 38 100.00 100.00 3.50e-15 . . . . 18946 1 2 no GB AAB24051 . "aptotoxin III, Aps III=insecticidal peptide [Aptostichus schlingeri=trap-door spiders, venom, Peptide, 37 aa]" . . . . . 97.37 37 100.00 100.00 1.37e-15 . . . . 18946 1 3 no SP P49268 . "RecName: Full=Mu-cyrtautoxin-As1a; Short=Mu-CUTX-As1a; AltName: Full=Aptotoxin III; Short=Aps III; AltName: Full=Aptotoxin-3; S" . . . . . 97.37 37 100.00 100.00 1.37e-15 . . . . 18946 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 1 SER . 18946 1 2 2 CYS . 18946 1 3 3 ASN . 18946 1 4 4 SER . 18946 1 5 5 LYS . 18946 1 6 6 GLY . 18946 1 7 7 THR . 18946 1 8 8 PRO . 18946 1 9 9 CYS . 18946 1 10 10 THR . 18946 1 11 11 ASN . 18946 1 12 12 ALA . 18946 1 13 13 ASP . 18946 1 14 14 GLU . 18946 1 15 15 CYS . 18946 1 16 16 CYS . 18946 1 17 17 GLY . 18946 1 18 18 GLY . 18946 1 19 19 LYS . 18946 1 20 20 CYS . 18946 1 21 21 ALA . 18946 1 22 22 TYR . 18946 1 23 23 ASN . 18946 1 24 24 VAL . 18946 1 25 25 TRP . 18946 1 26 26 ASN . 18946 1 27 27 CYS . 18946 1 28 28 ILE . 18946 1 29 29 GLY . 18946 1 30 30 GLY . 18946 1 31 31 GLY . 18946 1 32 32 CYS . 18946 1 33 33 SER . 18946 1 34 34 LYS . 18946 1 35 35 THR . 18946 1 36 36 CYS . 18946 1 37 37 GLY . 18946 1 38 38 TYR . 18946 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 18946 1 . CYS 2 2 18946 1 . ASN 3 3 18946 1 . SER 4 4 18946 1 . LYS 5 5 18946 1 . GLY 6 6 18946 1 . THR 7 7 18946 1 . PRO 8 8 18946 1 . CYS 9 9 18946 1 . THR 10 10 18946 1 . ASN 11 11 18946 1 . ALA 12 12 18946 1 . ASP 13 13 18946 1 . GLU 14 14 18946 1 . CYS 15 15 18946 1 . CYS 16 16 18946 1 . GLY 17 17 18946 1 . GLY 18 18 18946 1 . LYS 19 19 18946 1 . CYS 20 20 18946 1 . ALA 21 21 18946 1 . TYR 22 22 18946 1 . ASN 23 23 18946 1 . VAL 24 24 18946 1 . TRP 25 25 18946 1 . ASN 26 26 18946 1 . CYS 27 27 18946 1 . ILE 28 28 18946 1 . GLY 29 29 18946 1 . GLY 30 30 18946 1 . GLY 31 31 18946 1 . CYS 32 32 18946 1 . SER 33 33 18946 1 . LYS 34 34 18946 1 . THR 35 35 18946 1 . CYS 36 36 18946 1 . GLY 37 37 18946 1 . TYR 38 38 18946 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 18946 _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 $As1a . 12944 organism . 'Apomastus schlingeri' Spiders . . Eukaryota Metazoa Apomastus schlingeri . . . . . . . . . . . . . . . . . . . . . 18946 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 18946 _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 $As1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pLic-C . . . . . . 18946 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18946 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 As1a '[U-100% 13C; U-100% 15N]' . . 1 $As1a . . 450 . . uM . . . . 18946 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18946 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18946 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18946 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18946 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 As1a '[U-100% 13C; U-100% 15N]' . . 1 $As1a . . 450 . . uM . . . . 18946 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 18946 2 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18946 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 18946 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 18946 1 pressure 1 . atm 18946 1 temperature 298 . K 18946 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18946 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18946 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18946 1 'peak picking' 18946 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18946 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18946 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18946 2 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 18946 _Software.ID 3 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 18946 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Secondary structure assignment' 18946 3 stop_ save_ save_MolProbity _Software.Sf_category software _Software.Sf_framecode MolProbity _Software.Entry_ID 18946 _Software.ID 4 _Software.Name MolProbity _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Davis IW et al.' 'Department of Biochemistry, Duke University, Durham, NC, USA.' . 18946 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Analysis of stereochemical quality' 18946 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18946 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18946 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Estimation of dihedral angles' 18946 5 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 18946 _Software.ID 6 _Software.Name 'Rowland NMR Toolkit' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hoch, Stern et al.' . . 18946 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data transformation' 18946 6 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 18946 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18946 _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 Bruker Avance . 900 . . . 18946 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 18946 _Experiment_list.ID 1 _Experiment_list.Details 'All NMR data except NOESY experiments were acquired using nonuniform sampling and transformed using MaxEnt.' 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-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 2 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 1 9 '4D HC(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18946 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 18946 _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 C 13 water protons . . . . ppm 4.773 internal indirect 0.25144953 . . . . . . . . . 18946 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 18946 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18946 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 18946 _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 '3D 1H-13C NOESY aliphatic' . . . 18946 1 2 '3D 1H-13C NOESY aromatic' . . . 18946 1 3 '3D 1H-15N NOESY' . . . 18946 1 4 '3D HNCO' . . . 18946 1 5 '3D HNCACB' . . . 18946 1 6 '3D CBCA(CO)NH' . . . 18946 1 7 '3D C(CO)NH' . . . 18946 1 8 '3D H(CCO)NH' . . . 18946 1 9 '4D HC(CO)NH' . . . 18946 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 SER HA H 1 4.204 0.02 . 1 . . . A 1 SER HA . 18946 1 2 . 1 1 1 1 SER HB2 H 1 3.997 0.02 . 1 . . . A 1 SER HB2 . 18946 1 3 . 1 1 1 1 SER HB3 H 1 3.997 0.02 . 1 . . . A 1 SER HB3 . 18946 1 4 . 1 1 1 1 SER CB C 13 63.442 0.30 . 1 . . . A 1 SER CB . 18946 1 5 . 1 1 2 2 CYS HA H 1 4.714 0.02 . 1 . . . A 2 CYS HA . 18946 1 6 . 1 1 2 2 CYS HB2 H 1 3.178 0.02 . 2 . . . A 2 CYS HB2 . 18946 1 7 . 1 1 2 2 CYS HB3 H 1 2.877 0.02 . 2 . . . A 2 CYS HB3 . 18946 1 8 . 1 1 2 2 CYS C C 13 173.194 0.30 . 1 . . . A 2 CYS C . 18946 1 9 . 1 1 2 2 CYS CA C 13 54.527 0.30 . 1 . . . A 2 CYS CA . 18946 1 10 . 1 1 2 2 CYS CB C 13 42.266 0.30 . 1 . . . A 2 CYS CB . 18946 1 11 . 1 1 3 3 ASN H H 1 9.165 0.02 . 1 . . . A 3 ASN H . 18946 1 12 . 1 1 3 3 ASN HA H 1 5.231 0.02 . 1 . . . A 3 ASN HA . 18946 1 13 . 1 1 3 3 ASN HB2 H 1 3.053 0.02 . 2 . . . A 3 ASN HB2 . 18946 1 14 . 1 1 3 3 ASN HB3 H 1 2.817 0.02 . 2 . . . A 3 ASN HB3 . 18946 1 15 . 1 1 3 3 ASN HD21 H 1 8.003 0.02 . 2 . . . A 3 ASN HD21 . 18946 1 16 . 1 1 3 3 ASN HD22 H 1 7.013 0.02 . 2 . . . A 3 ASN HD22 . 18946 1 17 . 1 1 3 3 ASN C C 13 175.422 0.30 . 1 . . . A 3 ASN C . 18946 1 18 . 1 1 3 3 ASN CA C 13 52.515 0.30 . 1 . . . A 3 ASN CA . 18946 1 19 . 1 1 3 3 ASN CB C 13 39.858 0.30 . 1 . . . A 3 ASN CB . 18946 1 20 . 1 1 3 3 ASN N N 15 118.989 0.20 . 1 . . . A 3 ASN N . 18946 1 21 . 1 1 3 3 ASN ND2 N 15 114.264 0.20 . 1 . . . A 3 ASN ND2 . 18946 1 22 . 1 1 4 4 SER H H 1 8.840 0.02 . 1 . . . A 4 SER H . 18946 1 23 . 1 1 4 4 SER HA H 1 4.368 0.02 . 1 . . . A 4 SER HA . 18946 1 24 . 1 1 4 4 SER HB2 H 1 3.993 0.02 . 1 . . . A 4 SER HB2 . 18946 1 25 . 1 1 4 4 SER HB3 H 1 3.993 0.02 . 1 . . . A 4 SER HB3 . 18946 1 26 . 1 1 4 4 SER C C 13 174.380 0.30 . 1 . . . A 4 SER C . 18946 1 27 . 1 1 4 4 SER CA C 13 58.144 0.30 . 1 . . . A 4 SER CA . 18946 1 28 . 1 1 4 4 SER CB C 13 64.959 0.30 . 1 . . . A 4 SER CB . 18946 1 29 . 1 1 4 4 SER N N 15 118.061 0.20 . 1 . . . A 4 SER N . 18946 1 30 . 1 1 5 5 LYS H H 1 8.570 0.02 . 1 . . . A 5 LYS H . 18946 1 31 . 1 1 5 5 LYS HA H 1 3.793 0.02 . 1 . . . A 5 LYS HA . 18946 1 32 . 1 1 5 5 LYS HB2 H 1 1.772 0.02 . 2 . . . A 5 LYS HB2 . 18946 1 33 . 1 1 5 5 LYS HB3 H 1 1.678 0.02 . 2 . . . A 5 LYS HB3 . 18946 1 34 . 1 1 5 5 LYS HG2 H 1 1.288 0.02 . 1 . . . A 5 LYS HG2 . 18946 1 35 . 1 1 5 5 LYS HG3 H 1 1.288 0.02 . 1 . . . A 5 LYS HG3 . 18946 1 36 . 1 1 5 5 LYS HD2 H 1 1.505 0.02 . 2 . . . A 5 LYS HD2 . 18946 1 37 . 1 1 5 5 LYS HD3 H 1 1.512 0.02 . 2 . . . A 5 LYS HD3 . 18946 1 38 . 1 1 5 5 LYS HE2 H 1 2.852 0.02 . 2 . . . A 5 LYS HE2 . 18946 1 39 . 1 1 5 5 LYS HE3 H 1 2.822 0.02 . 2 . . . A 5 LYS HE3 . 18946 1 40 . 1 1 5 5 LYS C C 13 176.787 0.30 . 1 . . . A 5 LYS C . 18946 1 41 . 1 1 5 5 LYS CA C 13 57.710 0.30 . 1 . . . A 5 LYS CA . 18946 1 42 . 1 1 5 5 LYS CB C 13 32.685 0.30 . 1 . . . A 5 LYS CB . 18946 1 43 . 1 1 5 5 LYS CG C 13 23.940 0.30 . 1 . . . A 5 LYS CG . 18946 1 44 . 1 1 5 5 LYS CD C 13 29.809 0.30 . 1 . . . A 5 LYS CD . 18946 1 45 . 1 1 5 5 LYS CE C 13 42.024 0.30 . 1 . . . A 5 LYS CE . 18946 1 46 . 1 1 5 5 LYS N N 15 123.179 0.20 . 1 . . . A 5 LYS N . 18946 1 47 . 1 1 6 6 GLY H H 1 9.218 0.02 . 1 . . . A 6 GLY H . 18946 1 48 . 1 1 6 6 GLY HA2 H 1 4.463 0.02 . 2 . . . A 6 GLY HA2 . 18946 1 49 . 1 1 6 6 GLY HA3 H 1 3.680 0.02 . 2 . . . A 6 GLY HA3 . 18946 1 50 . 1 1 6 6 GLY C C 13 173.787 0.30 . 1 . . . A 6 GLY C . 18946 1 51 . 1 1 6 6 GLY CA C 13 44.885 0.30 . 1 . . . A 6 GLY CA . 18946 1 52 . 1 1 6 6 GLY N N 15 113.621 0.20 . 1 . . . A 6 GLY N . 18946 1 53 . 1 1 7 7 THR H H 1 7.693 0.02 . 1 . . . A 7 THR H . 18946 1 54 . 1 1 7 7 THR HA H 1 4.470 0.02 . 1 . . . A 7 THR HA . 18946 1 55 . 1 1 7 7 THR HB H 1 3.980 0.02 . 1 . . . A 7 THR HB . 18946 1 56 . 1 1 7 7 THR HG1 H 1 5.538 0.02 . 1 . . . A 7 THR HG1 . 18946 1 57 . 1 1 7 7 THR HG21 H 1 1.381 0.02 . 1 . . . A 7 THR HG21 . 18946 1 58 . 1 1 7 7 THR HG22 H 1 1.381 0.02 . 1 . . . A 7 THR HG22 . 18946 1 59 . 1 1 7 7 THR HG23 H 1 1.381 0.02 . 1 . . . A 7 THR HG23 . 18946 1 60 . 1 1 7 7 THR C C 13 175.386 0.30 . 1 . . . A 7 THR C . 18946 1 61 . 1 1 7 7 THR CA C 13 61.528 0.30 . 1 . . . A 7 THR CA . 18946 1 62 . 1 1 7 7 THR CB C 13 70.004 0.30 . 1 . . . A 7 THR CB . 18946 1 63 . 1 1 7 7 THR CG2 C 13 21.059 0.30 . 1 . . . A 7 THR CG2 . 18946 1 64 . 1 1 7 7 THR N N 15 117.669 0.20 . 1 . . . A 7 THR N . 18946 1 65 . 1 1 8 8 PRO HA H 1 4.846 0.02 . 1 . . . A 8 PRO HA . 18946 1 66 . 1 1 8 8 PRO HB2 H 1 2.392 0.02 . 2 . . . A 8 PRO HB2 . 18946 1 67 . 1 1 8 8 PRO HB3 H 1 1.820 0.02 . 2 . . . A 8 PRO HB3 . 18946 1 68 . 1 1 8 8 PRO HG2 H 1 2.138 0.02 . 2 . . . A 8 PRO HG2 . 18946 1 69 . 1 1 8 8 PRO HG3 H 1 1.931 0.02 . 2 . . . A 8 PRO HG3 . 18946 1 70 . 1 1 8 8 PRO HD2 H 1 4.094 0.02 . 2 . . . A 8 PRO HD2 . 18946 1 71 . 1 1 8 8 PRO HD3 H 1 3.675 0.02 . 2 . . . A 8 PRO HD3 . 18946 1 72 . 1 1 8 8 PRO CA C 13 63.715 0.30 . 1 . . . A 8 PRO CA . 18946 1 73 . 1 1 8 8 PRO CB C 13 32.544 0.30 . 1 . . . A 8 PRO CB . 18946 1 74 . 1 1 8 8 PRO CG C 13 28.169 0.30 . 1 . . . A 8 PRO CG . 18946 1 75 . 1 1 8 8 PRO CD C 13 51.411 0.30 . 1 . . . A 8 PRO CD . 18946 1 76 . 1 1 9 9 CYS H H 1 8.053 0.02 . 1 . . . A 9 CYS H . 18946 1 77 . 1 1 9 9 CYS HA H 1 4.981 0.02 . 1 . . . A 9 CYS HA . 18946 1 78 . 1 1 9 9 CYS HB2 H 1 3.022 0.02 . 1 . . . A 9 CYS HB2 . 18946 1 79 . 1 1 9 9 CYS HB3 H 1 3.266 0.02 . 1 . . . A 9 CYS HB3 . 18946 1 80 . 1 1 9 9 CYS C C 13 172.530 0.30 . 1 . . . A 9 CYS C . 18946 1 81 . 1 1 9 9 CYS CA C 13 53.720 0.30 . 1 . . . A 9 CYS CA . 18946 1 82 . 1 1 9 9 CYS CB C 13 48.546 0.30 . 1 . . . A 9 CYS CB . 18946 1 83 . 1 1 9 9 CYS N N 15 117.953 0.20 . 1 . . . A 9 CYS N . 18946 1 84 . 1 1 10 10 THR H H 1 9.547 0.02 . 1 . . . A 10 THR H . 18946 1 85 . 1 1 10 10 THR HA H 1 4.229 0.02 . 1 . . . A 10 THR HA . 18946 1 86 . 1 1 10 10 THR HB H 1 4.167 0.02 . 1 . . . A 10 THR HB . 18946 1 87 . 1 1 10 10 THR HG21 H 1 1.153 0.02 . 1 . . . A 10 THR HG21 . 18946 1 88 . 1 1 10 10 THR HG22 H 1 1.153 0.02 . 1 . . . A 10 THR HG22 . 18946 1 89 . 1 1 10 10 THR HG23 H 1 1.153 0.02 . 1 . . . A 10 THR HG23 . 18946 1 90 . 1 1 10 10 THR C C 13 173.661 0.30 . 1 . . . A 10 THR C . 18946 1 91 . 1 1 10 10 THR CA C 13 63.650 0.30 . 1 . . . A 10 THR CA . 18946 1 92 . 1 1 10 10 THR CB C 13 70.040 0.30 . 1 . . . A 10 THR CB . 18946 1 93 . 1 1 10 10 THR CG2 C 13 21.584 0.30 . 1 . . . A 10 THR CG2 . 18946 1 94 . 1 1 10 10 THR N N 15 113.269 0.20 . 1 . . . A 10 THR N . 18946 1 95 . 1 1 11 11 ASN H H 1 8.256 0.02 . 1 . . . A 11 ASN H . 18946 1 96 . 1 1 11 11 ASN HA H 1 4.844 0.02 . 1 . . . A 11 ASN HA . 18946 1 97 . 1 1 11 11 ASN HB2 H 1 2.852 0.02 . 2 . . . A 11 ASN HB2 . 18946 1 98 . 1 1 11 11 ASN HB3 H 1 2.742 0.02 . 2 . . . A 11 ASN HB3 . 18946 1 99 . 1 1 11 11 ASN HD21 H 1 7.688 0.02 . 2 . . . A 11 ASN HD21 . 18946 1 100 . 1 1 11 11 ASN HD22 H 1 6.887 0.02 . 2 . . . A 11 ASN HD22 . 18946 1 101 . 1 1 11 11 ASN C C 13 174.703 0.30 . 1 . . . A 11 ASN C . 18946 1 102 . 1 1 11 11 ASN CA C 13 52.019 0.30 . 1 . . . A 11 ASN CA . 18946 1 103 . 1 1 11 11 ASN CB C 13 42.021 0.30 . 1 . . . A 11 ASN CB . 18946 1 104 . 1 1 11 11 ASN N N 15 120.288 0.20 . 1 . . . A 11 ASN N . 18946 1 105 . 1 1 11 11 ASN ND2 N 15 115.033 0.20 . 1 . . . A 11 ASN ND2 . 18946 1 106 . 1 1 12 12 ALA H H 1 8.720 0.02 . 1 . . . A 12 ALA H . 18946 1 107 . 1 1 12 12 ALA HA H 1 3.605 0.02 . 1 . . . A 12 ALA HA . 18946 1 108 . 1 1 12 12 ALA HB1 H 1 1.374 0.02 . 1 . . . A 12 ALA HB1 . 18946 1 109 . 1 1 12 12 ALA HB2 H 1 1.374 0.02 . 1 . . . A 12 ALA HB2 . 18946 1 110 . 1 1 12 12 ALA HB3 H 1 1.374 0.02 . 1 . . . A 12 ALA HB3 . 18946 1 111 . 1 1 12 12 ALA C C 13 178.484 0.30 . 1 . . . A 12 ALA C . 18946 1 112 . 1 1 12 12 ALA CA C 13 55.905 0.30 . 1 . . . A 12 ALA CA . 18946 1 113 . 1 1 12 12 ALA CB C 13 18.819 0.30 . 1 . . . A 12 ALA CB . 18946 1 114 . 1 1 12 12 ALA N N 15 124.008 0.20 . 1 . . . A 12 ALA N . 18946 1 115 . 1 1 13 13 ASP H H 1 8.271 0.02 . 1 . . . A 13 ASP H . 18946 1 116 . 1 1 13 13 ASP HA H 1 4.361 0.02 . 1 . . . A 13 ASP HA . 18946 1 117 . 1 1 13 13 ASP HB2 H 1 2.690 0.02 . 2 . . . A 13 ASP HB2 . 18946 1 118 . 1 1 13 13 ASP HB3 H 1 2.336 0.02 . 2 . . . A 13 ASP HB3 . 18946 1 119 . 1 1 13 13 ASP C C 13 177.288 0.30 . 1 . . . A 13 ASP C . 18946 1 120 . 1 1 13 13 ASP CA C 13 55.785 0.30 . 1 . . . A 13 ASP CA . 18946 1 121 . 1 1 13 13 ASP CB C 13 39.745 0.30 . 1 . . . A 13 ASP CB . 18946 1 122 . 1 1 13 13 ASP N N 15 114.276 0.20 . 1 . . . A 13 ASP N . 18946 1 123 . 1 1 14 14 GLU H H 1 7.521 0.02 . 1 . . . A 14 GLU H . 18946 1 124 . 1 1 14 14 GLU HA H 1 4.214 0.02 . 1 . . . A 14 GLU HA . 18946 1 125 . 1 1 14 14 GLU HB2 H 1 2.328 0.02 . 2 . . . A 14 GLU HB2 . 18946 1 126 . 1 1 14 14 GLU HB3 H 1 2.250 0.02 . 2 . . . A 14 GLU HB3 . 18946 1 127 . 1 1 14 14 GLU HG2 H 1 2.717 0.02 . 2 . . . A 14 GLU HG2 . 18946 1 128 . 1 1 14 14 GLU HG3 H 1 2.353 0.02 . 2 . . . A 14 GLU HG3 . 18946 1 129 . 1 1 14 14 GLU C C 13 177.726 0.30 . 1 . . . A 14 GLU C . 18946 1 130 . 1 1 14 14 GLU CA C 13 57.161 0.30 . 1 . . . A 14 GLU CA . 18946 1 131 . 1 1 14 14 GLU CB C 13 31.897 0.30 . 1 . . . A 14 GLU CB . 18946 1 132 . 1 1 14 14 GLU CG C 13 37.097 0.30 . 1 . . . A 14 GLU CG . 18946 1 133 . 1 1 14 14 GLU N N 15 116.666 0.20 . 1 . . . A 14 GLU N . 18946 1 134 . 1 1 15 15 CYS H H 1 7.896 0.02 . 1 . . . A 15 CYS H . 18946 1 135 . 1 1 15 15 CYS HA H 1 5.115 0.02 . 1 . . . A 15 CYS HA . 18946 1 136 . 1 1 15 15 CYS HB2 H 1 3.376 0.02 . 2 . . . A 15 CYS HB2 . 18946 1 137 . 1 1 15 15 CYS HB3 H 1 2.708 0.02 . 2 . . . A 15 CYS HB3 . 18946 1 138 . 1 1 15 15 CYS C C 13 176.361 0.30 . 1 . . . A 15 CYS C . 18946 1 139 . 1 1 15 15 CYS CA C 13 53.135 0.30 . 1 . . . A 15 CYS CA . 18946 1 140 . 1 1 15 15 CYS CB C 13 38.011 0.30 . 1 . . . A 15 CYS CB . 18946 1 141 . 1 1 15 15 CYS N N 15 117.891 0.20 . 1 . . . A 15 CYS N . 18946 1 142 . 1 1 16 16 CYS H H 1 9.801 0.02 . 1 . . . A 16 CYS H . 18946 1 143 . 1 1 16 16 CYS HA H 1 4.512 0.02 . 1 . . . A 16 CYS HA . 18946 1 144 . 1 1 16 16 CYS HB2 H 1 3.215 0.02 . 2 . . . A 16 CYS HB2 . 18946 1 145 . 1 1 16 16 CYS HB3 H 1 2.765 0.02 . 2 . . . A 16 CYS HB3 . 18946 1 146 . 1 1 16 16 CYS C C 13 176.428 0.30 . 1 . . . A 16 CYS C . 18946 1 147 . 1 1 16 16 CYS CA C 13 56.768 0.30 . 1 . . . A 16 CYS CA . 18946 1 148 . 1 1 16 16 CYS CB C 13 38.457 0.30 . 1 . . . A 16 CYS CB . 18946 1 149 . 1 1 16 16 CYS N N 15 127.154 0.20 . 1 . . . A 16 CYS N . 18946 1 150 . 1 1 17 17 GLY H H 1 9.092 0.02 . 1 . . . A 17 GLY H . 18946 1 151 . 1 1 17 17 GLY HA2 H 1 4.076 0.02 . 2 . . . A 17 GLY HA2 . 18946 1 152 . 1 1 17 17 GLY HA3 H 1 3.903 0.02 . 2 . . . A 17 GLY HA3 . 18946 1 153 . 1 1 17 17 GLY C C 13 175.703 0.30 . 1 . . . A 17 GLY C . 18946 1 154 . 1 1 17 17 GLY CA C 13 45.462 0.30 . 1 . . . A 17 GLY CA . 18946 1 155 . 1 1 17 17 GLY N N 15 107.375 0.20 . 1 . . . A 17 GLY N . 18946 1 156 . 1 1 18 18 GLY H H 1 7.602 0.02 . 1 . . . A 18 GLY H . 18946 1 157 . 1 1 18 18 GLY HA2 H 1 3.903 0.02 . 2 . . . A 18 GLY HA2 . 18946 1 158 . 1 1 18 18 GLY HA3 H 1 3.887 0.02 . 2 . . . A 18 GLY HA3 . 18946 1 159 . 1 1 18 18 GLY C C 13 173.192 0.30 . 1 . . . A 18 GLY C . 18946 1 160 . 1 1 18 18 GLY CA C 13 45.942 0.30 . 1 . . . A 18 GLY CA . 18946 1 161 . 1 1 18 18 GLY N N 15 104.733 0.20 . 1 . . . A 18 GLY N . 18946 1 162 . 1 1 19 19 LYS H H 1 7.561 0.02 . 1 . . . A 19 LYS H . 18946 1 163 . 1 1 19 19 LYS HA H 1 4.611 0.02 . 1 . . . A 19 LYS HA . 18946 1 164 . 1 1 19 19 LYS HB2 H 1 1.590 0.02 . 2 . . . A 19 LYS HB2 . 18946 1 165 . 1 1 19 19 LYS HB3 H 1 1.475 0.02 . 2 . . . A 19 LYS HB3 . 18946 1 166 . 1 1 19 19 LYS HG2 H 1 1.319 0.02 . 2 . . . A 19 LYS HG2 . 18946 1 167 . 1 1 19 19 LYS HG3 H 1 1.180 0.02 . 2 . . . A 19 LYS HG3 . 18946 1 168 . 1 1 19 19 LYS HD2 H 1 1.530 0.02 . 2 . . . A 19 LYS HD2 . 18946 1 169 . 1 1 19 19 LYS HD3 H 1 1.508 0.02 . 2 . . . A 19 LYS HD3 . 18946 1 170 . 1 1 19 19 LYS HE2 H 1 2.849 0.02 . 1 . . . A 19 LYS HE2 . 18946 1 171 . 1 1 19 19 LYS HE3 H 1 2.849 0.02 . 1 . . . A 19 LYS HE3 . 18946 1 172 . 1 1 19 19 LYS C C 13 174.052 0.30 . 1 . . . A 19 LYS C . 18946 1 173 . 1 1 19 19 LYS CA C 13 54.913 0.30 . 1 . . . A 19 LYS CA . 18946 1 174 . 1 1 19 19 LYS CB C 13 35.238 0.30 . 1 . . . A 19 LYS CB . 18946 1 175 . 1 1 19 19 LYS CG C 13 24.715 0.30 . 1 . . . A 19 LYS CG . 18946 1 176 . 1 1 19 19 LYS CD C 13 28.989 0.30 . 1 . . . A 19 LYS CD . 18946 1 177 . 1 1 19 19 LYS CE C 13 42.114 0.30 . 1 . . . A 19 LYS CE . 18946 1 178 . 1 1 19 19 LYS N N 15 117.332 0.20 . 1 . . . A 19 LYS N . 18946 1 179 . 1 1 20 20 CYS H H 1 8.750 0.02 . 1 . . . A 20 CYS H . 18946 1 180 . 1 1 20 20 CYS HA H 1 4.888 0.02 . 1 . . . A 20 CYS HA . 18946 1 181 . 1 1 20 20 CYS HB2 H 1 2.723 0.02 . 2 . . . A 20 CYS HB2 . 18946 1 182 . 1 1 20 20 CYS HB3 H 1 2.485 0.02 . 2 . . . A 20 CYS HB3 . 18946 1 183 . 1 1 20 20 CYS C C 13 172.653 0.30 . 1 . . . A 20 CYS C . 18946 1 184 . 1 1 20 20 CYS CA C 13 55.450 0.30 . 1 . . . A 20 CYS CA . 18946 1 185 . 1 1 20 20 CYS CB C 13 41.038 0.30 . 1 . . . A 20 CYS CB . 18946 1 186 . 1 1 20 20 CYS N N 15 124.545 0.20 . 1 . . . A 20 CYS N . 18946 1 187 . 1 1 21 21 ALA H H 1 8.425 0.02 . 1 . . . A 21 ALA H . 18946 1 188 . 1 1 21 21 ALA HA H 1 4.571 0.02 . 1 . . . A 21 ALA HA . 18946 1 189 . 1 1 21 21 ALA HB1 H 1 1.342 0.02 . 1 . . . A 21 ALA HB1 . 18946 1 190 . 1 1 21 21 ALA HB2 H 1 1.342 0.02 . 1 . . . A 21 ALA HB2 . 18946 1 191 . 1 1 21 21 ALA HB3 H 1 1.342 0.02 . 1 . . . A 21 ALA HB3 . 18946 1 192 . 1 1 21 21 ALA C C 13 176.192 0.30 . 1 . . . A 21 ALA C . 18946 1 193 . 1 1 21 21 ALA CA C 13 51.185 0.30 . 1 . . . A 21 ALA CA . 18946 1 194 . 1 1 21 21 ALA CB C 13 22.948 0.30 . 1 . . . A 21 ALA CB . 18946 1 195 . 1 1 21 21 ALA N N 15 129.652 0.20 . 1 . . . A 21 ALA N . 18946 1 196 . 1 1 22 22 TYR H H 1 8.260 0.02 . 1 . . . A 22 TYR H . 18946 1 197 . 1 1 22 22 TYR HA H 1 4.586 0.02 . 1 . . . A 22 TYR HA . 18946 1 198 . 1 1 22 22 TYR HB2 H 1 3.072 0.02 . 2 . . . A 22 TYR HB2 . 18946 1 199 . 1 1 22 22 TYR HB3 H 1 2.760 0.02 . 2 . . . A 22 TYR HB3 . 18946 1 200 . 1 1 22 22 TYR HD1 H 1 7.073 0.02 . 1 . . . A 22 TYR HD1 . 18946 1 201 . 1 1 22 22 TYR HD2 H 1 7.073 0.02 . 1 . . . A 22 TYR HD2 . 18946 1 202 . 1 1 22 22 TYR HE1 H 1 6.779 0.02 . 1 . . . A 22 TYR HE1 . 18946 1 203 . 1 1 22 22 TYR HE2 H 1 6.779 0.02 . 1 . . . A 22 TYR HE2 . 18946 1 204 . 1 1 22 22 TYR C C 13 175.973 0.30 . 1 . . . A 22 TYR C . 18946 1 205 . 1 1 22 22 TYR CA C 13 59.127 0.30 . 1 . . . A 22 TYR CA . 18946 1 206 . 1 1 22 22 TYR CB C 13 38.138 0.30 . 1 . . . A 22 TYR CB . 18946 1 207 . 1 1 22 22 TYR CD1 C 13 133.281 0.30 . 1 . . . A 22 TYR CD1 . 18946 1 208 . 1 1 22 22 TYR CD2 C 13 133.281 0.30 . 1 . . . A 22 TYR CD2 . 18946 1 209 . 1 1 22 22 TYR CE1 C 13 118.281 0.30 . 1 . . . A 22 TYR CE1 . 18946 1 210 . 1 1 22 22 TYR CE2 C 13 118.281 0.30 . 1 . . . A 22 TYR CE2 . 18946 1 211 . 1 1 22 22 TYR N N 15 119.615 0.20 . 1 . . . A 22 TYR N . 18946 1 212 . 1 1 23 23 ASN H H 1 8.761 0.02 . 1 . . . A 23 ASN H . 18946 1 213 . 1 1 23 23 ASN HA H 1 4.662 0.02 . 1 . . . A 23 ASN HA . 18946 1 214 . 1 1 23 23 ASN HB2 H 1 2.604 0.02 . 2 . . . A 23 ASN HB2 . 18946 1 215 . 1 1 23 23 ASN HB3 H 1 2.501 0.02 . 2 . . . A 23 ASN HB3 . 18946 1 216 . 1 1 23 23 ASN HD21 H 1 7.405 0.02 . 2 . . . A 23 ASN HD21 . 18946 1 217 . 1 1 23 23 ASN HD22 H 1 6.736 0.02 . 2 . . . A 23 ASN HD22 . 18946 1 218 . 1 1 23 23 ASN C C 13 175.296 0.30 . 1 . . . A 23 ASN C . 18946 1 219 . 1 1 23 23 ASN CA C 13 53.357 0.30 . 1 . . . A 23 ASN CA . 18946 1 220 . 1 1 23 23 ASN CB C 13 38.989 0.30 . 1 . . . A 23 ASN CB . 18946 1 221 . 1 1 23 23 ASN N N 15 122.652 0.20 . 1 . . . A 23 ASN N . 18946 1 222 . 1 1 23 23 ASN ND2 N 15 113.657 0.20 . 1 . . . A 23 ASN ND2 . 18946 1 223 . 1 1 24 24 VAL H H 1 8.222 0.02 . 1 . . . A 24 VAL H . 18946 1 224 . 1 1 24 24 VAL HA H 1 4.076 0.02 . 1 . . . A 24 VAL HA . 18946 1 225 . 1 1 24 24 VAL HB H 1 2.029 0.02 . 1 . . . A 24 VAL HB . 18946 1 226 . 1 1 24 24 VAL HG11 H 1 0.775 0.02 . 1 . . . A 24 VAL HG11 . 18946 1 227 . 1 1 24 24 VAL HG12 H 1 0.775 0.02 . 1 . . . A 24 VAL HG12 . 18946 1 228 . 1 1 24 24 VAL HG13 H 1 0.775 0.02 . 1 . . . A 24 VAL HG13 . 18946 1 229 . 1 1 24 24 VAL HG21 H 1 0.792 0.02 . 1 . . . A 24 VAL HG21 . 18946 1 230 . 1 1 24 24 VAL HG22 H 1 0.792 0.02 . 1 . . . A 24 VAL HG22 . 18946 1 231 . 1 1 24 24 VAL HG23 H 1 0.792 0.02 . 1 . . . A 24 VAL HG23 . 18946 1 232 . 1 1 24 24 VAL C C 13 176.445 0.30 . 1 . . . A 24 VAL C . 18946 1 233 . 1 1 24 24 VAL CA C 13 62.851 0.30 . 1 . . . A 24 VAL CA . 18946 1 234 . 1 1 24 24 VAL CB C 13 32.307 0.30 . 1 . . . A 24 VAL CB . 18946 1 235 . 1 1 24 24 VAL CG1 C 13 21.143 0.30 . 1 . . . A 24 VAL CG1 . 18946 1 236 . 1 1 24 24 VAL CG2 C 13 20.008 0.30 . 1 . . . A 24 VAL CG2 . 18946 1 237 . 1 1 24 24 VAL N N 15 120.619 0.20 . 1 . . . A 24 VAL N . 18946 1 238 . 1 1 25 25 TRP H H 1 7.974 0.02 . 1 . . . A 25 TRP H . 18946 1 239 . 1 1 25 25 TRP HA H 1 4.477 0.02 . 1 . . . A 25 TRP HA . 18946 1 240 . 1 1 25 25 TRP HB2 H 1 3.291 0.02 . 1 . . . A 25 TRP HB2 . 18946 1 241 . 1 1 25 25 TRP HB3 H 1 3.291 0.02 . 1 . . . A 25 TRP HB3 . 18946 1 242 . 1 1 25 25 TRP HD1 H 1 7.293 0.02 . 1 . . . A 25 TRP HD1 . 18946 1 243 . 1 1 25 25 TRP HE1 H 1 10.151 0.02 . 1 . . . A 25 TRP HE1 . 18946 1 244 . 1 1 25 25 TRP HE3 H 1 7.612 0.02 . 1 . . . A 25 TRP HE3 . 18946 1 245 . 1 1 25 25 TRP HZ2 H 1 7.466 0.02 . 1 . . . A 25 TRP HZ2 . 18946 1 246 . 1 1 25 25 TRP HZ3 H 1 7.159 0.02 . 1 . . . A 25 TRP HZ3 . 18946 1 247 . 1 1 25 25 TRP HH2 H 1 7.097 0.02 . 1 . . . A 25 TRP HH2 . 18946 1 248 . 1 1 25 25 TRP C C 13 176.192 0.30 . 1 . . . A 25 TRP C . 18946 1 249 . 1 1 25 25 TRP CA C 13 58.344 0.30 . 1 . . . A 25 TRP CA . 18946 1 250 . 1 1 25 25 TRP CB C 13 28.650 0.30 . 1 . . . A 25 TRP CB . 18946 1 251 . 1 1 25 25 TRP CD1 C 13 127.187 0.30 . 1 . . . A 25 TRP CD1 . 18946 1 252 . 1 1 25 25 TRP CE3 C 13 120.625 0.30 . 1 . . . A 25 TRP CE3 . 18946 1 253 . 1 1 25 25 TRP CZ2 C 13 114.531 0.30 . 1 . . . A 25 TRP CZ2 . 18946 1 254 . 1 1 25 25 TRP CZ3 C 13 122.031 0.30 . 1 . . . A 25 TRP CZ3 . 18946 1 255 . 1 1 25 25 TRP CH2 C 13 121.562 0.30 . 1 . . . A 25 TRP CH2 . 18946 1 256 . 1 1 25 25 TRP N N 15 122.870 0.20 . 1 . . . A 25 TRP N . 18946 1 257 . 1 1 25 25 TRP NE1 N 15 129.686 0.20 . 1 . . . A 25 TRP NE1 . 18946 1 258 . 1 1 26 26 ASN H H 1 7.619 0.02 . 1 . . . A 26 ASN H . 18946 1 259 . 1 1 26 26 ASN HA H 1 4.492 0.02 . 1 . . . A 26 ASN HA . 18946 1 260 . 1 1 26 26 ASN HB2 H 1 2.421 0.02 . 2 . . . A 26 ASN HB2 . 18946 1 261 . 1 1 26 26 ASN HB3 H 1 2.136 0.02 . 2 . . . A 26 ASN HB3 . 18946 1 262 . 1 1 26 26 ASN HD21 H 1 7.322 0.02 . 2 . . . A 26 ASN HD21 . 18946 1 263 . 1 1 26 26 ASN HD22 H 1 6.658 0.02 . 2 . . . A 26 ASN HD22 . 18946 1 264 . 1 1 26 26 ASN C C 13 174.308 0.30 . 1 . . . A 26 ASN C . 18946 1 265 . 1 1 26 26 ASN CA C 13 52.441 0.30 . 1 . . . A 26 ASN CA . 18946 1 266 . 1 1 26 26 ASN CB C 13 37.444 0.30 . 1 . . . A 26 ASN CB . 18946 1 267 . 1 1 26 26 ASN N N 15 117.371 0.20 . 1 . . . A 26 ASN N . 18946 1 268 . 1 1 26 26 ASN ND2 N 15 110.875 0.20 . 1 . . . A 26 ASN ND2 . 18946 1 269 . 1 1 27 27 CYS H H 1 7.747 0.02 . 1 . . . A 27 CYS H . 18946 1 270 . 1 1 27 27 CYS HA H 1 4.592 0.02 . 1 . . . A 27 CYS HA . 18946 1 271 . 1 1 27 27 CYS HB2 H 1 3.141 0.02 . 2 . . . A 27 CYS HB2 . 18946 1 272 . 1 1 27 27 CYS HB3 H 1 2.715 0.02 . 2 . . . A 27 CYS HB3 . 18946 1 273 . 1 1 27 27 CYS C C 13 173.563 0.30 . 1 . . . A 27 CYS C . 18946 1 274 . 1 1 27 27 CYS CA C 13 56.965 0.30 . 1 . . . A 27 CYS CA . 18946 1 275 . 1 1 27 27 CYS CB C 13 40.911 0.30 . 1 . . . A 27 CYS CB . 18946 1 276 . 1 1 27 27 CYS N N 15 119.596 0.20 . 1 . . . A 27 CYS N . 18946 1 277 . 1 1 28 28 ILE H H 1 8.296 0.02 . 1 . . . A 28 ILE H . 18946 1 278 . 1 1 28 28 ILE HA H 1 3.994 0.02 . 1 . . . A 28 ILE HA . 18946 1 279 . 1 1 28 28 ILE HB H 1 1.746 0.02 . 1 . . . A 28 ILE HB . 18946 1 280 . 1 1 28 28 ILE HG12 H 1 1.380 0.02 . 2 . . . A 28 ILE HG12 . 18946 1 281 . 1 1 28 28 ILE HG13 H 1 1.059 0.02 . 2 . . . A 28 ILE HG13 . 18946 1 282 . 1 1 28 28 ILE HG21 H 1 0.805 0.02 . 1 . . . A 28 ILE HG21 . 18946 1 283 . 1 1 28 28 ILE HG22 H 1 0.805 0.02 . 1 . . . A 28 ILE HG22 . 18946 1 284 . 1 1 28 28 ILE HG23 H 1 0.805 0.02 . 1 . . . A 28 ILE HG23 . 18946 1 285 . 1 1 28 28 ILE HD11 H 1 0.809 0.02 . 1 . . . A 28 ILE HD11 . 18946 1 286 . 1 1 28 28 ILE HD12 H 1 0.809 0.02 . 1 . . . A 28 ILE HD12 . 18946 1 287 . 1 1 28 28 ILE HD13 H 1 0.809 0.02 . 1 . . . A 28 ILE HD13 . 18946 1 288 . 1 1 28 28 ILE C C 13 176.495 0.30 . 1 . . . A 28 ILE C . 18946 1 289 . 1 1 28 28 ILE CA C 13 61.032 0.30 . 1 . . . A 28 ILE CA . 18946 1 290 . 1 1 28 28 ILE CB C 13 39.272 0.30 . 1 . . . A 28 ILE CB . 18946 1 291 . 1 1 28 28 ILE CG1 C 13 27.295 0.30 . 1 . . . A 28 ILE CG1 . 18946 1 292 . 1 1 28 28 ILE CG2 C 13 17.426 0.30 . 1 . . . A 28 ILE CG2 . 18946 1 293 . 1 1 28 28 ILE CD1 C 13 13.011 0.30 . 1 . . . A 28 ILE CD1 . 18946 1 294 . 1 1 28 28 ILE N N 15 123.891 0.20 . 1 . . . A 28 ILE N . 18946 1 295 . 1 1 29 29 GLY H H 1 8.076 0.02 . 1 . . . A 29 GLY H . 18946 1 296 . 1 1 29 29 GLY HA2 H 1 4.077 0.02 . 2 . . . A 29 GLY HA2 . 18946 1 297 . 1 1 29 29 GLY HA3 H 1 3.806 0.02 . 2 . . . A 29 GLY HA3 . 18946 1 298 . 1 1 29 29 GLY C C 13 174.844 0.30 . 1 . . . A 29 GLY C . 18946 1 299 . 1 1 29 29 GLY CA C 13 44.848 0.30 . 1 . . . A 29 GLY CA . 18946 1 300 . 1 1 29 29 GLY N N 15 113.320 0.20 . 1 . . . A 29 GLY N . 18946 1 301 . 1 1 30 30 GLY H H 1 8.273 0.02 . 1 . . . A 30 GLY H . 18946 1 302 . 1 1 30 30 GLY HA2 H 1 3.925 0.02 . 1 . . . A 30 GLY HA2 . 18946 1 303 . 1 1 30 30 GLY HA3 H 1 3.925 0.02 . 1 . . . A 30 GLY HA3 . 18946 1 304 . 1 1 30 30 GLY C C 13 174.844 0.30 . 1 . . . A 30 GLY C . 18946 1 305 . 1 1 30 30 GLY CA C 13 46.215 0.30 . 1 . . . A 30 GLY CA . 18946 1 306 . 1 1 30 30 GLY N N 15 108.103 0.20 . 1 . . . A 30 GLY N . 18946 1 307 . 1 1 31 31 GLY H H 1 8.457 0.02 . 1 . . . A 31 GLY H . 18946 1 308 . 1 1 31 31 GLY HA2 H 1 4.058 0.02 . 2 . . . A 31 GLY HA2 . 18946 1 309 . 1 1 31 31 GLY HA3 H 1 3.854 0.02 . 2 . . . A 31 GLY HA3 . 18946 1 310 . 1 1 31 31 GLY C C 13 174.574 0.30 . 1 . . . A 31 GLY C . 18946 1 311 . 1 1 31 31 GLY CA C 13 45.668 0.30 . 1 . . . A 31 GLY CA . 18946 1 312 . 1 1 31 31 GLY N N 15 109.158 0.20 . 1 . . . A 31 GLY N . 18946 1 313 . 1 1 32 32 CYS H H 1 7.708 0.02 . 1 . . . A 32 CYS H . 18946 1 314 . 1 1 32 32 CYS HA H 1 4.679 0.02 . 1 . . . A 32 CYS HA . 18946 1 315 . 1 1 32 32 CYS HB2 H 1 3.132 0.02 . 2 . . . A 32 CYS HB2 . 18946 1 316 . 1 1 32 32 CYS HB3 H 1 2.932 0.02 . 2 . . . A 32 CYS HB3 . 18946 1 317 . 1 1 32 32 CYS C C 13 174.111 0.30 . 1 . . . A 32 CYS C . 18946 1 318 . 1 1 32 32 CYS CA C 13 55.450 0.30 . 1 . . . A 32 CYS CA . 18946 1 319 . 1 1 32 32 CYS CB C 13 42.316 0.30 . 1 . . . A 32 CYS CB . 18946 1 320 . 1 1 32 32 CYS N N 15 118.532 0.20 . 1 . . . A 32 CYS N . 18946 1 321 . 1 1 33 33 SER H H 1 8.559 0.02 . 1 . . . A 33 SER H . 18946 1 322 . 1 1 33 33 SER HA H 1 4.628 0.02 . 1 . . . A 33 SER HA . 18946 1 323 . 1 1 33 33 SER HB2 H 1 3.906 0.02 . 2 . . . A 33 SER HB2 . 18946 1 324 . 1 1 33 33 SER HB3 H 1 3.909 0.02 . 2 . . . A 33 SER HB3 . 18946 1 325 . 1 1 33 33 SER C C 13 174.102 0.30 . 1 . . . A 33 SER C . 18946 1 326 . 1 1 33 33 SER CA C 13 58.439 0.30 . 1 . . . A 33 SER CA . 18946 1 327 . 1 1 33 33 SER CB C 13 64.587 0.30 . 1 . . . A 33 SER CB . 18946 1 328 . 1 1 33 33 SER N N 15 117.584 0.20 . 1 . . . A 33 SER N . 18946 1 329 . 1 1 34 34 LYS H H 1 8.492 0.02 . 1 . . . A 34 LYS H . 18946 1 330 . 1 1 34 34 LYS HA H 1 4.162 0.02 . 1 . . . A 34 LYS HA . 18946 1 331 . 1 1 34 34 LYS HB2 H 1 1.693 0.02 . 2 . . . A 34 LYS HB2 . 18946 1 332 . 1 1 34 34 LYS HB3 H 1 1.391 0.02 . 2 . . . A 34 LYS HB3 . 18946 1 333 . 1 1 34 34 LYS HG2 H 1 0.958 0.02 . 2 . . . A 34 LYS HG2 . 18946 1 334 . 1 1 34 34 LYS HG3 H 1 0.253 0.02 . 2 . . . A 34 LYS HG3 . 18946 1 335 . 1 1 34 34 LYS HD2 H 1 1.240 0.02 . 1 . . . A 34 LYS HD2 . 18946 1 336 . 1 1 34 34 LYS HE2 H 1 2.597 0.02 . 2 . . . A 34 LYS HE2 . 18946 1 337 . 1 1 34 34 LYS HE3 H 1 2.563 0.02 . 2 . . . A 34 LYS HE3 . 18946 1 338 . 1 1 34 34 LYS C C 13 177.288 0.30 . 1 . . . A 34 LYS C . 18946 1 339 . 1 1 34 34 LYS CA C 13 57.327 0.30 . 1 . . . A 34 LYS CA . 18946 1 340 . 1 1 34 34 LYS CB C 13 34.576 0.30 . 1 . . . A 34 LYS CB . 18946 1 341 . 1 1 34 34 LYS CG C 13 25.839 0.30 . 1 . . . A 34 LYS CG . 18946 1 342 . 1 1 34 34 LYS CD C 13 29.842 0.30 . 1 . . . A 34 LYS CD . 18946 1 343 . 1 1 34 34 LYS CE C 13 41.805 0.30 . 1 . . . A 34 LYS CE . 18946 1 344 . 1 1 34 34 LYS N N 15 123.934 0.20 . 1 . . . A 34 LYS N . 18946 1 345 . 1 1 35 35 THR H H 1 8.621 0.02 . 1 . . . A 35 THR H . 18946 1 346 . 1 1 35 35 THR HA H 1 5.011 0.02 . 1 . . . A 35 THR HA . 18946 1 347 . 1 1 35 35 THR HB H 1 3.667 0.02 . 1 . . . A 35 THR HB . 18946 1 348 . 1 1 35 35 THR HG1 H 1 5.458 0.02 . 1 . . . A 35 THR HG1 . 18946 1 349 . 1 1 35 35 THR HG21 H 1 0.953 0.02 . 1 . . . A 35 THR HG21 . 18946 1 350 . 1 1 35 35 THR HG22 H 1 0.953 0.02 . 1 . . . A 35 THR HG22 . 18946 1 351 . 1 1 35 35 THR HG23 H 1 0.953 0.02 . 1 . . . A 35 THR HG23 . 18946 1 352 . 1 1 35 35 THR C C 13 175.979 0.30 . 1 . . . A 35 THR C . 18946 1 353 . 1 1 35 35 THR CA C 13 60.111 0.30 . 1 . . . A 35 THR CA . 18946 1 354 . 1 1 35 35 THR CB C 13 74.169 0.30 . 1 . . . A 35 THR CB . 18946 1 355 . 1 1 35 35 THR CG2 C 13 22.383 0.30 . 1 . . . A 35 THR CG2 . 18946 1 356 . 1 1 35 35 THR N N 15 111.686 0.20 . 1 . . . A 35 THR N . 18946 1 357 . 1 1 36 36 CYS H H 1 8.851 0.02 . 1 . . . A 36 CYS H . 18946 1 358 . 1 1 36 36 CYS HA H 1 5.365 0.02 . 1 . . . A 36 CYS HA . 18946 1 359 . 1 1 36 36 CYS HB2 H 1 2.856 0.02 . 1 . . . A 36 CYS HB2 . 18946 1 360 . 1 1 36 36 CYS HB3 H 1 3.415 0.02 . 1 . . . A 36 CYS HB3 . 18946 1 361 . 1 1 36 36 CYS C C 13 177.591 0.30 . 1 . . . A 36 CYS C . 18946 1 362 . 1 1 36 36 CYS CA C 13 53.590 0.30 . 1 . . . A 36 CYS CA . 18946 1 363 . 1 1 36 36 CYS CB C 13 36.183 0.30 . 1 . . . A 36 CYS CB . 18946 1 364 . 1 1 36 36 CYS N N 15 120.499 0.20 . 1 . . . A 36 CYS N . 18946 1 365 . 1 1 37 37 GLY H H 1 8.725 0.02 . 1 . . . A 37 GLY H . 18946 1 366 . 1 1 37 37 GLY HA2 H 1 4.151 0.02 . 1 . . . A 37 GLY HA2 . 18946 1 367 . 1 1 37 37 GLY HA3 H 1 3.811 0.02 . 1 . . . A 37 GLY HA3 . 18946 1 368 . 1 1 37 37 GLY C C 13 171.490 0.30 . 1 . . . A 37 GLY C . 18946 1 369 . 1 1 37 37 GLY CA C 13 45.204 0.30 . 1 . . . A 37 GLY CA . 18946 1 370 . 1 1 37 37 GLY N N 15 112.382 0.20 . 1 . . . A 37 GLY N . 18946 1 371 . 1 1 38 38 TYR H H 1 7.793 0.02 . 1 . . . A 38 TYR H . 18946 1 372 . 1 1 38 38 TYR HA H 1 4.341 0.02 . 1 . . . A 38 TYR HA . 18946 1 373 . 1 1 38 38 TYR HB2 H 1 3.029 0.02 . 2 . . . A 38 TYR HB2 . 18946 1 374 . 1 1 38 38 TYR HB3 H 1 2.852 0.02 . 2 . . . A 38 TYR HB3 . 18946 1 375 . 1 1 38 38 TYR HD1 H 1 7.122 0.02 . 1 . . . A 38 TYR HD1 . 18946 1 376 . 1 1 38 38 TYR HD2 H 1 7.122 0.02 . 1 . . . A 38 TYR HD2 . 18946 1 377 . 1 1 38 38 TYR HE1 H 1 6.785 0.02 . 1 . . . A 38 TYR HE1 . 18946 1 378 . 1 1 38 38 TYR HE2 H 1 6.785 0.02 . 1 . . . A 38 TYR HE2 . 18946 1 379 . 1 1 38 38 TYR CA C 13 59.614 0.30 . 1 . . . A 38 TYR CA . 18946 1 380 . 1 1 38 38 TYR CB C 13 40.200 0.30 . 1 . . . A 38 TYR CB . 18946 1 381 . 1 1 38 38 TYR CD1 C 13 133.281 0.30 . 1 . . . A 38 TYR CD1 . 18946 1 382 . 1 1 38 38 TYR CD2 C 13 133.281 0.30 . 1 . . . A 38 TYR CD2 . 18946 1 383 . 1 1 38 38 TYR CE1 C 13 118.281 0.30 . 1 . . . A 38 TYR CE1 . 18946 1 384 . 1 1 38 38 TYR CE2 C 13 118.281 0.30 . 1 . . . A 38 TYR CE2 . 18946 1 385 . 1 1 38 38 TYR N N 15 123.747 0.20 . 1 . . . A 38 TYR N . 18946 1 stop_ save_