data_25223 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25223 _Entry.Title ; mu-SLPTX3-Ssm6a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-09-13 _Entry.Accession_date 2014-09-13 _Entry.Last_release_date 2015-06-22 _Entry.Original_release_date 2015-06-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _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 Eivind Undheim . A.B. . 25223 2 Glenn King . F. . 25223 3 Mehdi Mobli . . . 25223 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' . 25223 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Centipede . 25223 Peptide . 25223 SLPTX03 . 25223 Toxin . 25223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 188 25223 '15N chemical shifts' 49 25223 '1H chemical shifts' 300 25223 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 . . 2015-06-22 . original BMRB . 25223 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MUN 'BMRB Entry Tracking System' 25223 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25223 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Weaponization of a hormone: convergent recruitment of hyperglycemic hormone into the venom of arthropod predators ; _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 Eivind Undheim . A.B. . 25223 1 2 Lena Grimm . L. . 25223 1 3 Chek-Fong Low . . . 25223 1 4 David Morgenstern . . . 25223 1 5 Volker Herzig . . . 25223 1 6 Pamela Zobel-Thropp . A.B. . 25223 1 7 Sandy Pineda . S. . 25223 1 8 Rosaline Habib . . . 25223 1 9 Slawomir Dziemborowicz . . . 25223 1 10 Bryan Fry . G. . 25223 1 11 Graham Nicholson . M. . 25223 1 12 Greta Binford . . . 25223 1 13 Mehdi Mobli . A.B. . 25223 1 14 Glenn King . F. . 25223 1 stop_ save_ save_Reference_citation _Citation.Sf_category citations _Citation.Sf_framecode Reference_citation _Citation.Entry_ID 25223 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24082113 _Citation.Full_citation . _Citation.Title ; Discovery of a selective NaV1.7 inhibitor from centipede venom with analgesic efficacy exceeding morphine in rodent pain models. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 110 _Citation.Journal_issue 43 _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 17534 _Citation.Page_last 17539 _Citation.Year 2013 _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 S. Yang . . . 25223 2 2 Y. Xiao . . . 25223 2 3 D. Kang . . . 25223 2 4 J. Liu . . . 25223 2 5 Y. Li . . . 25223 2 6 E. Undheim . A.B. . 25223 2 7 J. Klint . K. . 25223 2 8 M. Rong . . . 25223 2 9 R. Lai . . . 25223 2 10 G. King . F. . 25223 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25223 _Assembly.ID 1 _Assembly.Name mu-SLPTX3-Ssm6a _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $entity A . yes native no no . . . 25223 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 . 1 CYS 5 5 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 25223 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 25223 1 3 disulfide single . 1 . 1 CYS 18 18 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 25223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25223 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; ADNKCENSLRREIACGQCRD KVKTDGYFYECCTSDSTFKK CQDLLH ; _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 46 _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 5333.025 _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 yes UNP P0DL36 . . . . . . . . . . . . . . . . 25223 1 2 no PDB 2MUN . "Solution Structure Of Mu-slptx3-ssm6a" . . . . . 100.00 46 100.00 100.00 5.12e-24 . . . . 25223 1 3 no SP P0DL36 . "RecName: Full=Mu-scoloptoxin-Ssm6a; Short=Mu-SLPTX-Ssm6a; Flags: Precursor" . . . . . 100.00 112 100.00 100.00 2.93e-24 . . . . 25223 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 . ALA . 25223 1 2 . ASP . 25223 1 3 . ASN . 25223 1 4 . LYS . 25223 1 5 . CYS . 25223 1 6 . GLU . 25223 1 7 . ASN . 25223 1 8 . SER . 25223 1 9 . LEU . 25223 1 10 . ARG . 25223 1 11 . ARG . 25223 1 12 . GLU . 25223 1 13 . ILE . 25223 1 14 . ALA . 25223 1 15 . CYS . 25223 1 16 . GLY . 25223 1 17 . GLN . 25223 1 18 . CYS . 25223 1 19 . ARG . 25223 1 20 . ASP . 25223 1 21 . LYS . 25223 1 22 . VAL . 25223 1 23 . LYS . 25223 1 24 . THR . 25223 1 25 . ASP . 25223 1 26 . GLY . 25223 1 27 . TYR . 25223 1 28 . PHE . 25223 1 29 . TYR . 25223 1 30 . GLU . 25223 1 31 . CYS . 25223 1 32 . CYS . 25223 1 33 . THR . 25223 1 34 . SER . 25223 1 35 . ASP . 25223 1 36 . SER . 25223 1 37 . THR . 25223 1 38 . PHE . 25223 1 39 . LYS . 25223 1 40 . LYS . 25223 1 41 . CYS . 25223 1 42 . GLN . 25223 1 43 . ASP . 25223 1 44 . LEU . 25223 1 45 . LEU . 25223 1 46 . HIS . 25223 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 . ALA 1 1 25223 1 . ASP 2 2 25223 1 . ASN 3 3 25223 1 . LYS 4 4 25223 1 . CYS 5 5 25223 1 . GLU 6 6 25223 1 . ASN 7 7 25223 1 . SER 8 8 25223 1 . LEU 9 9 25223 1 . ARG 10 10 25223 1 . ARG 11 11 25223 1 . GLU 12 12 25223 1 . ILE 13 13 25223 1 . ALA 14 14 25223 1 . CYS 15 15 25223 1 . GLY 16 16 25223 1 . GLN 17 17 25223 1 . CYS 18 18 25223 1 . ARG 19 19 25223 1 . ASP 20 20 25223 1 . LYS 21 21 25223 1 . VAL 22 22 25223 1 . LYS 23 23 25223 1 . THR 24 24 25223 1 . ASP 25 25 25223 1 . GLY 26 26 25223 1 . TYR 27 27 25223 1 . PHE 28 28 25223 1 . TYR 29 29 25223 1 . GLU 30 30 25223 1 . CYS 31 31 25223 1 . CYS 32 32 25223 1 . THR 33 33 25223 1 . SER 34 34 25223 1 . ASP 35 35 25223 1 . SER 36 36 25223 1 . THR 37 37 25223 1 . PHE 38 38 25223 1 . LYS 39 39 25223 1 . LYS 40 40 25223 1 . CYS 41 41 25223 1 . GLN 42 42 25223 1 . ASP 43 43 25223 1 . LEU 44 44 25223 1 . LEU 45 45 25223 1 . HIS 46 46 25223 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 25223 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 251420 organism . 'Scolopendra mutilans' 'Chinese red-headed centipede' . . Eukaryota Metazoa Scolopendra mutilans . . . . . . . . . . . . . 25223 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 25223 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pLIC . . . 25223 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25223 _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 mu-SLPTX3-Ssm6a '[U-13C; U-15N]' . . 1 $entity . . 400 . . uM . . . . 25223 1 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 25223 1 3 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 25223 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25223 _Sample.ID 2 _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 mu-SLPTX3-Ssm6a 'natural abundance' . . 1 $entity . . 300 . . uM . . . . 25223 2 2 'ammonium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 25223 2 3 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 25223 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 25223 _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 5 . pH 25223 1 pressure 1 . atm 25223 1 temperature 298 . K 25223 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 25223 _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.' . . 25223 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25223 1 'peak picking' 25223 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25223 _Software.ID 2 _Software.Name Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25223 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25223 2 'peak picking' 25223 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25223 _Software.ID 3 _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' . . 25223 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 25223 3 'geometry optimization' 25223 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25223 _Software.ID 4 _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' . . 25223 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25223 4 'geometry optimization' 25223 4 'structure solution' 25223 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25223 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25223 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25223 5 processing 25223 5 stop_ save_ save_Rowland_NMR_Toolkit _Software.Sf_category software _Software.Sf_framecode Rowland_NMR_Toolkit _Software.Entry_ID 25223 _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 'University of Connecticut' . . 25223 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25223 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance_900 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Avance_900 _NMR_spectrometer.Entry_ID 25223 _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 25223 _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 Avance_900 Bruker Avance . 900 . . . 25223 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 25223 _Experiment_list.ID 1 _Experiment_list.Details ; Mixing time 180 ms for all NOESY experiments 3D backbone experiments acquired using NUS and processed using the maximum entropy method. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 2 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 6 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 10 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $Avance_900 . . . . . . . . . . . . . . . . 25223 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 25223 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shift reference to water and then indirectly to heteronuclei' 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 0.251449530 . . . . . . . . . 25223 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 25223 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 25223 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 25223 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 4 '3D HNCO' . . . 25223 1 5 '3D 1H-15N NOESY' . . . 25223 1 6 '3D 1H-13C NOESY aliphatic' . . . 25223 1 7 '3D 1H-13C NOESY aromatic' . . . 25223 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 ALA HA H 1 4.074 0.02 . 1 . . . A 1 ALA HA . 25223 1 2 . 1 1 1 1 ALA HB1 H 1 1.494 0.02 . 1 . . . A 1 ALA HB1 . 25223 1 3 . 1 1 1 1 ALA HB2 H 1 1.494 0.02 . 1 . . . A 1 ALA HB2 . 25223 1 4 . 1 1 1 1 ALA HB3 H 1 1.494 0.02 . 1 . . . A 1 ALA HB3 . 25223 1 5 . 1 1 1 1 ALA C C 13 173.288 0.3 . 1 . . . A 1 ALA C . 25223 1 6 . 1 1 1 1 ALA CA C 13 51.657 0.3 . 1 . . . A 1 ALA CA . 25223 1 7 . 1 1 1 1 ALA CB C 13 19.430 0.3 . 1 . . . A 1 ALA CB . 25223 1 8 . 1 1 2 2 ASP H H 1 8.685 0.02 . 1 . . . A 2 ASP H . 25223 1 9 . 1 1 2 2 ASP HA H 1 4.509 0.02 . 1 . . . A 2 ASP HA . 25223 1 10 . 1 1 2 2 ASP HB2 H 1 2.595 0.02 . 2 . . . A 2 ASP HB2 . 25223 1 11 . 1 1 2 2 ASP HB3 H 1 2.482 0.02 . 2 . . . A 2 ASP HB3 . 25223 1 12 . 1 1 2 2 ASP C C 13 174.890 0.3 . 1 . . . A 2 ASP C . 25223 1 13 . 1 1 2 2 ASP CA C 13 54.313 0.3 . 1 . . . A 2 ASP CA . 25223 1 14 . 1 1 2 2 ASP CB C 13 40.869 0.3 . 1 . . . A 2 ASP CB . 25223 1 15 . 1 1 2 2 ASP N N 15 120.785 0.2 . 1 . . . A 2 ASP N . 25223 1 16 . 1 1 3 3 ASN H H 1 8.536 0.02 . 1 . . . A 3 ASN H . 25223 1 17 . 1 1 3 3 ASN HA H 1 4.241 0.02 . 1 . . . A 3 ASN HA . 25223 1 18 . 1 1 3 3 ASN HB2 H 1 3.045 0.02 . 2 . . . A 3 ASN HB2 . 25223 1 19 . 1 1 3 3 ASN HB3 H 1 2.557 0.02 . 2 . . . A 3 ASN HB3 . 25223 1 20 . 1 1 3 3 ASN C C 13 176.070 0.3 . 1 . . . A 3 ASN C . 25223 1 21 . 1 1 3 3 ASN CA C 13 52.743 0.3 . 1 . . . A 3 ASN CA . 25223 1 22 . 1 1 3 3 ASN CB C 13 37.371 0.3 . 1 . . . A 3 ASN CB . 25223 1 23 . 1 1 3 3 ASN N N 15 119.347 0.2 . 1 . . . A 3 ASN N . 25223 1 24 . 1 1 3 3 ASN ND2 N 15 110.936 0.2 . 1 . . . A 3 ASN ND2 . 25223 1 25 . 1 1 4 4 LYS H H 1 8.231 0.02 . 1 . . . A 4 LYS H . 25223 1 26 . 1 1 4 4 LYS HA H 1 4.147 0.02 . 1 . . . A 4 LYS HA . 25223 1 27 . 1 1 4 4 LYS HB2 H 1 1.872 0.02 . 1 . . . A 4 LYS HB2 . 25223 1 28 . 1 1 4 4 LYS HB3 H 1 1.473 0.02 . 1 . . . A 4 LYS HB3 . 25223 1 29 . 1 1 4 4 LYS HG2 H 1 1.466 0.02 . 2 . . . A 4 LYS HG2 . 25223 1 30 . 1 1 4 4 LYS HG3 H 1 1.439 0.02 . 2 . . . A 4 LYS HG3 . 25223 1 31 . 1 1 4 4 LYS HD2 H 1 1.633 0.02 . 2 . . . A 4 LYS HD2 . 25223 1 32 . 1 1 4 4 LYS HD3 H 1 1.589 0.02 . 2 . . . A 4 LYS HD3 . 25223 1 33 . 1 1 4 4 LYS HE2 H 1 3.006 0.02 . 2 . . . A 4 LYS HE2 . 25223 1 34 . 1 1 4 4 LYS HE3 H 1 2.926 0.02 . 2 . . . A 4 LYS HE3 . 25223 1 35 . 1 1 4 4 LYS C C 13 178.574 0.3 . 1 . . . A 4 LYS C . 25223 1 36 . 1 1 4 4 LYS CA C 13 57.727 0.3 . 1 . . . A 4 LYS CA . 25223 1 37 . 1 1 4 4 LYS CB C 13 31.173 0.3 . 1 . . . A 4 LYS CB . 25223 1 38 . 1 1 4 4 LYS CG C 13 25.984 0.3 . 1 . . . A 4 LYS CG . 25223 1 39 . 1 1 4 4 LYS CD C 13 28.714 0.3 . 1 . . . A 4 LYS CD . 25223 1 40 . 1 1 4 4 LYS CE C 13 42.368 0.3 . 1 . . . A 4 LYS CE . 25223 1 41 . 1 1 4 4 LYS N N 15 125.839 0.2 . 1 . . . A 4 LYS N . 25223 1 42 . 1 1 5 5 CYS H H 1 8.149 0.02 . 1 . . . A 5 CYS H . 25223 1 43 . 1 1 5 5 CYS HA H 1 3.823 0.02 . 1 . . . A 5 CYS HA . 25223 1 44 . 1 1 5 5 CYS HB2 H 1 3.615 0.02 . 2 . . . A 5 CYS HB2 . 25223 1 45 . 1 1 5 5 CYS HB3 H 1 3.159 0.02 . 2 . . . A 5 CYS HB3 . 25223 1 46 . 1 1 5 5 CYS C C 13 174.852 0.3 . 1 . . . A 5 CYS C . 25223 1 47 . 1 1 5 5 CYS CA C 13 57.783 0.3 . 1 . . . A 5 CYS CA . 25223 1 48 . 1 1 5 5 CYS CB C 13 42.891 0.3 . 1 . . . A 5 CYS CB . 25223 1 49 . 1 1 5 5 CYS N N 15 116.562 0.2 . 1 . . . A 5 CYS N . 25223 1 50 . 1 1 6 6 GLU H H 1 7.026 0.02 . 1 . . . A 6 GLU H . 25223 1 51 . 1 1 6 6 GLU HA H 1 3.955 0.02 . 1 . . . A 6 GLU HA . 25223 1 52 . 1 1 6 6 GLU HB2 H 1 1.976 0.02 . 2 . . . A 6 GLU HB2 . 25223 1 53 . 1 1 6 6 GLU HB3 H 1 1.931 0.02 . 2 . . . A 6 GLU HB3 . 25223 1 54 . 1 1 6 6 GLU HG2 H 1 2.218 0.02 . 1 . . . A 6 GLU HG2 . 25223 1 55 . 1 1 6 6 GLU HG3 H 1 2.218 0.02 . 1 . . . A 6 GLU HG3 . 25223 1 56 . 1 1 6 6 GLU C C 13 176.531 0.3 . 1 . . . A 6 GLU C . 25223 1 57 . 1 1 6 6 GLU CA C 13 58.245 0.3 . 1 . . . A 6 GLU CA . 25223 1 58 . 1 1 6 6 GLU CB C 13 29.230 0.3 . 1 . . . A 6 GLU CB . 25223 1 59 . 1 1 6 6 GLU CG C 13 35.814 0.3 . 1 . . . A 6 GLU CG . 25223 1 60 . 1 1 6 6 GLU N N 15 116.495 0.2 . 1 . . . A 6 GLU N . 25223 1 61 . 1 1 7 7 ASN H H 1 7.206 0.02 . 1 . . . A 7 ASN H . 25223 1 62 . 1 1 7 7 ASN HA H 1 4.873 0.02 . 1 . . . A 7 ASN HA . 25223 1 63 . 1 1 7 7 ASN HB2 H 1 2.837 0.02 . 2 . . . A 7 ASN HB2 . 25223 1 64 . 1 1 7 7 ASN HB3 H 1 2.670 0.02 . 2 . . . A 7 ASN HB3 . 25223 1 65 . 1 1 7 7 ASN HD21 H 1 6.831 0.02 . 1 . . . A 7 ASN HD21 . 25223 1 66 . 1 1 7 7 ASN HD22 H 1 6.831 0.02 . 1 . . . A 7 ASN HD22 . 25223 1 67 . 1 1 7 7 ASN C C 13 174.501 0.3 . 1 . . . A 7 ASN C . 25223 1 68 . 1 1 7 7 ASN CA C 13 52.694 0.3 . 1 . . . A 7 ASN CA . 25223 1 69 . 1 1 7 7 ASN CB C 13 39.710 0.3 . 1 . . . A 7 ASN CB . 25223 1 70 . 1 1 7 7 ASN N N 15 112.278 0.2 . 1 . . . A 7 ASN N . 25223 1 71 . 1 1 7 7 ASN ND2 N 15 112.278 0.2 . 1 . . . A 7 ASN ND2 . 25223 1 72 . 1 1 8 8 SER H H 1 7.020 0.02 . 1 . . . A 8 SER H . 25223 1 73 . 1 1 8 8 SER HA H 1 4.708 0.02 . 1 . . . A 8 SER HA . 25223 1 74 . 1 1 8 8 SER HB2 H 1 3.744 0.02 . 2 . . . A 8 SER HB2 . 25223 1 75 . 1 1 8 8 SER HB3 H 1 3.723 0.02 . 2 . . . A 8 SER HB3 . 25223 1 76 . 1 1 8 8 SER C C 13 173.275 0.3 . 1 . . . A 8 SER C . 25223 1 77 . 1 1 8 8 SER CA C 13 55.971 0.3 . 1 . . . A 8 SER CA . 25223 1 78 . 1 1 8 8 SER CB C 13 62.634 0.3 . 1 . . . A 8 SER CB . 25223 1 79 . 1 1 8 8 SER N N 15 113.437 0.2 . 1 . . . A 8 SER N . 25223 1 80 . 1 1 9 9 LEU H H 1 8.743 0.02 . 1 . . . A 9 LEU H . 25223 1 81 . 1 1 9 9 LEU HA H 1 4.316 0.02 . 1 . . . A 9 LEU HA . 25223 1 82 . 1 1 9 9 LEU HB2 H 1 1.675 0.02 . 1 . . . A 9 LEU HB2 . 25223 1 83 . 1 1 9 9 LEU HB3 H 1 1.631 0.02 . 1 . . . A 9 LEU HB3 . 25223 1 84 . 1 1 9 9 LEU HG H 1 1.656 0.02 . 1 . . . A 9 LEU HG . 25223 1 85 . 1 1 9 9 LEU HD11 H 1 0.965 0.02 . 1 . . . A 9 LEU HD11 . 25223 1 86 . 1 1 9 9 LEU HD12 H 1 0.965 0.02 . 1 . . . A 9 LEU HD12 . 25223 1 87 . 1 1 9 9 LEU HD13 H 1 0.965 0.02 . 1 . . . A 9 LEU HD13 . 25223 1 88 . 1 1 9 9 LEU HD21 H 1 0.912 0.02 . 1 . . . A 9 LEU HD21 . 25223 1 89 . 1 1 9 9 LEU HD22 H 1 0.912 0.02 . 1 . . . A 9 LEU HD22 . 25223 1 90 . 1 1 9 9 LEU HD23 H 1 0.912 0.02 . 1 . . . A 9 LEU HD23 . 25223 1 91 . 1 1 9 9 LEU C C 13 178.730 0.3 . 1 . . . A 9 LEU C . 25223 1 92 . 1 1 9 9 LEU CA C 13 57.664 0.3 . 1 . . . A 9 LEU CA . 25223 1 93 . 1 1 9 9 LEU CB C 13 41.852 0.3 . 1 . . . A 9 LEU CB . 25223 1 94 . 1 1 9 9 LEU CG C 13 27.076 0.3 . 1 . . . A 9 LEU CG . 25223 1 95 . 1 1 9 9 LEU CD1 C 13 23.760 0.3 . 1 . . . A 9 LEU CD1 . 25223 1 96 . 1 1 9 9 LEU CD2 C 13 24.875 0.3 . 1 . . . A 9 LEU CD2 . 25223 1 97 . 1 1 9 9 LEU N N 15 132.660 0.2 . 1 . . . A 9 LEU N . 25223 1 98 . 1 1 10 10 ARG H H 1 8.282 0.02 . 1 . . . A 10 ARG H . 25223 1 99 . 1 1 10 10 ARG HA H 1 3.979 0.02 . 1 . . . A 10 ARG HA . 25223 1 100 . 1 1 10 10 ARG HB2 H 1 1.831 0.02 . 1 . . . A 10 ARG HB2 . 25223 1 101 . 1 1 10 10 ARG HB3 H 1 1.743 0.02 . 1 . . . A 10 ARG HB3 . 25223 1 102 . 1 1 10 10 ARG HG2 H 1 1.755 0.02 . 1 . . . A 10 ARG HG2 . 25223 1 103 . 1 1 10 10 ARG HG3 H 1 1.755 0.02 . 1 . . . A 10 ARG HG3 . 25223 1 104 . 1 1 10 10 ARG HD2 H 1 3.245 0.02 . 1 . . . A 10 ARG HD2 . 25223 1 105 . 1 1 10 10 ARG HD3 H 1 3.245 0.02 . 1 . . . A 10 ARG HD3 . 25223 1 106 . 1 1 10 10 ARG C C 13 179.035 0.3 . 1 . . . A 10 ARG C . 25223 1 107 . 1 1 10 10 ARG CA C 13 59.280 0.3 . 1 . . . A 10 ARG CA . 25223 1 108 . 1 1 10 10 ARG CB C 13 29.806 0.3 . 1 . . . A 10 ARG CB . 25223 1 109 . 1 1 10 10 ARG CG C 13 27.494 0.3 . 1 . . . A 10 ARG CG . 25223 1 110 . 1 1 10 10 ARG CD C 13 43.460 0.3 . 1 . . . A 10 ARG CD . 25223 1 111 . 1 1 10 10 ARG N N 15 115.937 0.2 . 1 . . . A 10 ARG N . 25223 1 112 . 1 1 11 11 ARG H H 1 7.563 0.02 . 1 . . . A 11 ARG H . 25223 1 113 . 1 1 11 11 ARG HA H 1 3.841 0.02 . 1 . . . A 11 ARG HA . 25223 1 114 . 1 1 11 11 ARG HB2 H 1 1.746 0.02 . 2 . . . A 11 ARG HB2 . 25223 1 115 . 1 1 11 11 ARG HB3 H 1 1.254 0.02 . 2 . . . A 11 ARG HB3 . 25223 1 116 . 1 1 11 11 ARG HG2 H 1 1.194 0.02 . 1 . . . A 11 ARG HG2 . 25223 1 117 . 1 1 11 11 ARG HG3 H 1 0.448 0.02 . 1 . . . A 11 ARG HG3 . 25223 1 118 . 1 1 11 11 ARG HD2 H 1 2.135 0.02 . 2 . . . A 11 ARG HD2 . 25223 1 119 . 1 1 11 11 ARG HD3 H 1 2.025 0.02 . 2 . . . A 11 ARG HD3 . 25223 1 120 . 1 1 11 11 ARG C C 13 176.629 0.3 . 1 . . . A 11 ARG C . 25223 1 121 . 1 1 11 11 ARG CA C 13 58.604 0.3 . 1 . . . A 11 ARG CA . 25223 1 122 . 1 1 11 11 ARG CB C 13 30.014 0.3 . 1 . . . A 11 ARG CB . 25223 1 123 . 1 1 11 11 ARG CG C 13 26.519 0.3 . 1 . . . A 11 ARG CG . 25223 1 124 . 1 1 11 11 ARG CD C 13 43.470 0.3 . 1 . . . A 11 ARG CD . 25223 1 125 . 1 1 11 11 ARG N N 15 121.095 0.2 . 1 . . . A 11 ARG N . 25223 1 126 . 1 1 12 12 GLU H H 1 8.174 0.02 . 1 . . . A 12 GLU H . 25223 1 127 . 1 1 12 12 GLU HA H 1 4.248 0.02 . 1 . . . A 12 GLU HA . 25223 1 128 . 1 1 12 12 GLU HB2 H 1 2.501 0.02 . 1 . . . A 12 GLU HB2 . 25223 1 129 . 1 1 12 12 GLU HB3 H 1 2.422 0.02 . 1 . . . A 12 GLU HB3 . 25223 1 130 . 1 1 12 12 GLU HG2 H 1 2.524 0.02 . 1 . . . A 12 GLU HG2 . 25223 1 131 . 1 1 12 12 GLU HG3 H 1 2.524 0.02 . 1 . . . A 12 GLU HG3 . 25223 1 132 . 1 1 12 12 GLU C C 13 179.693 0.3 . 1 . . . A 12 GLU C . 25223 1 133 . 1 1 12 12 GLU CA C 13 60.391 0.3 . 1 . . . A 12 GLU CA . 25223 1 134 . 1 1 12 12 GLU CB C 13 29.069 0.3 . 1 . . . A 12 GLU CB . 25223 1 135 . 1 1 12 12 GLU CG C 13 34.722 0.3 . 1 . . . A 12 GLU CG . 25223 1 136 . 1 1 12 12 GLU N N 15 120.157 0.2 . 1 . . . A 12 GLU N . 25223 1 137 . 1 1 13 13 ILE H H 1 8.908 0.02 . 1 . . . A 13 ILE H . 25223 1 138 . 1 1 13 13 ILE HA H 1 3.801 0.02 . 1 . . . A 13 ILE HA . 25223 1 139 . 1 1 13 13 ILE HB H 1 1.880 0.02 . 1 . . . A 13 ILE HB . 25223 1 140 . 1 1 13 13 ILE HG12 H 1 1.815 0.02 . 1 . . . A 13 ILE HG12 . 25223 1 141 . 1 1 13 13 ILE HG13 H 1 1.249 0.02 . 1 . . . A 13 ILE HG13 . 25223 1 142 . 1 1 13 13 ILE HG21 H 1 0.931 0.02 . 1 . . . A 13 ILE HG21 . 25223 1 143 . 1 1 13 13 ILE HG22 H 1 0.931 0.02 . 1 . . . A 13 ILE HG22 . 25223 1 144 . 1 1 13 13 ILE HG23 H 1 0.931 0.02 . 1 . . . A 13 ILE HG23 . 25223 1 145 . 1 1 13 13 ILE HD11 H 1 0.844 0.02 . 1 . . . A 13 ILE HD11 . 25223 1 146 . 1 1 13 13 ILE HD12 H 1 0.844 0.02 . 1 . . . A 13 ILE HD12 . 25223 1 147 . 1 1 13 13 ILE HD13 H 1 0.844 0.02 . 1 . . . A 13 ILE HD13 . 25223 1 148 . 1 1 13 13 ILE C C 13 179.772 0.3 . 1 . . . A 13 ILE C . 25223 1 149 . 1 1 13 13 ILE CA C 13 64.674 0.3 . 1 . . . A 13 ILE CA . 25223 1 150 . 1 1 13 13 ILE CB C 13 38.131 0.3 . 1 . . . A 13 ILE CB . 25223 1 151 . 1 1 13 13 ILE CG1 C 13 29.249 0.3 . 1 . . . A 13 ILE CG1 . 25223 1 152 . 1 1 13 13 ILE CG2 C 13 16.710 0.3 . 1 . . . A 13 ILE CG2 . 25223 1 153 . 1 1 13 13 ILE CD1 C 13 12.865 0.3 . 1 . . . A 13 ILE CD1 . 25223 1 154 . 1 1 13 13 ILE N N 15 119.897 0.2 . 1 . . . A 13 ILE N . 25223 1 155 . 1 1 14 14 ALA H H 1 8.122 0.02 . 1 . . . A 14 ALA H . 25223 1 156 . 1 1 14 14 ALA HA H 1 4.293 0.02 . 1 . . . A 14 ALA HA . 25223 1 157 . 1 1 14 14 ALA HB1 H 1 1.699 0.02 . 1 . . . A 14 ALA HB1 . 25223 1 158 . 1 1 14 14 ALA HB2 H 1 1.699 0.02 . 1 . . . A 14 ALA HB2 . 25223 1 159 . 1 1 14 14 ALA HB3 H 1 1.699 0.02 . 1 . . . A 14 ALA HB3 . 25223 1 160 . 1 1 14 14 ALA C C 13 179.539 0.3 . 1 . . . A 14 ALA C . 25223 1 161 . 1 1 14 14 ALA CA C 13 55.440 0.3 . 1 . . . A 14 ALA CA . 25223 1 162 . 1 1 14 14 ALA CB C 13 18.377 0.3 . 1 . . . A 14 ALA CB . 25223 1 163 . 1 1 14 14 ALA N N 15 123.226 0.2 . 1 . . . A 14 ALA N . 25223 1 164 . 1 1 15 15 CYS H H 1 9.192 0.02 . 1 . . . A 15 CYS H . 25223 1 165 . 1 1 15 15 CYS HA H 1 5.108 0.02 . 1 . . . A 15 CYS HA . 25223 1 166 . 1 1 15 15 CYS HB2 H 1 3.017 0.02 . 2 . . . A 15 CYS HB2 . 25223 1 167 . 1 1 15 15 CYS HB3 H 1 2.835 0.02 . 2 . . . A 15 CYS HB3 . 25223 1 168 . 1 1 15 15 CYS C C 13 178.562 0.3 . 1 . . . A 15 CYS C . 25223 1 169 . 1 1 15 15 CYS CA C 13 57.324 0.3 . 1 . . . A 15 CYS CA . 25223 1 170 . 1 1 15 15 CYS CB C 13 36.845 0.3 . 1 . . . A 15 CYS CB . 25223 1 171 . 1 1 15 15 CYS N N 15 114.231 0.2 . 1 . . . A 15 CYS N . 25223 1 172 . 1 1 16 16 GLY H H 1 8.627 0.02 . 1 . . . A 16 GLY H . 25223 1 173 . 1 1 16 16 GLY HA2 H 1 4.155 0.02 . 1 . . . A 16 GLY HA2 . 25223 1 174 . 1 1 16 16 GLY HA3 H 1 3.868 0.02 . 1 . . . A 16 GLY HA3 . 25223 1 175 . 1 1 16 16 GLY C C 13 175.279 0.3 . 1 . . . A 16 GLY C . 25223 1 176 . 1 1 16 16 GLY CA C 13 47.312 0.3 . 1 . . . A 16 GLY CA . 25223 1 177 . 1 1 16 16 GLY N N 15 110.380 0.2 . 1 . . . A 16 GLY N . 25223 1 178 . 1 1 17 17 GLN H H 1 8.108 0.02 . 1 . . . A 17 GLN H . 25223 1 179 . 1 1 17 17 GLN HA H 1 4.221 0.02 . 1 . . . A 17 GLN HA . 25223 1 180 . 1 1 17 17 GLN HB2 H 1 2.581 0.02 . 1 . . . A 17 GLN HB2 . 25223 1 181 . 1 1 17 17 GLN HB3 H 1 2.003 0.02 . 1 . . . A 17 GLN HB3 . 25223 1 182 . 1 1 17 17 GLN HG2 H 1 2.660 0.02 . 2 . . . A 17 GLN HG2 . 25223 1 183 . 1 1 17 17 GLN HG3 H 1 2.429 0.02 . 2 . . . A 17 GLN HG3 . 25223 1 184 . 1 1 17 17 GLN HE21 H 1 7.258 0.02 . 2 . . . A 17 GLN HE21 . 25223 1 185 . 1 1 17 17 GLN HE22 H 1 6.732 0.02 . 2 . . . A 17 GLN HE22 . 25223 1 186 . 1 1 17 17 GLN C C 13 181.015 0.3 . 1 . . . A 17 GLN C . 25223 1 187 . 1 1 17 17 GLN CA C 13 59.205 0.3 . 1 . . . A 17 GLN CA . 25223 1 188 . 1 1 17 17 GLN CB C 13 29.241 0.3 . 1 . . . A 17 GLN CB . 25223 1 189 . 1 1 17 17 GLN CG C 13 34.776 0.3 . 1 . . . A 17 GLN CG . 25223 1 190 . 1 1 17 17 GLN N N 15 122.345 0.2 . 1 . . . A 17 GLN N . 25223 1 191 . 1 1 17 17 GLN NE2 N 15 110.078 0.2 . 1 . . . A 17 GLN NE2 . 25223 1 192 . 1 1 18 18 CYS H H 1 9.342 0.02 . 1 . . . A 18 CYS H . 25223 1 193 . 1 1 18 18 CYS HA H 1 3.693 0.02 . 1 . . . A 18 CYS HA . 25223 1 194 . 1 1 18 18 CYS HB2 H 1 4.056 0.02 . 1 . . . A 18 CYS HB2 . 25223 1 195 . 1 1 18 18 CYS HB3 H 1 3.293 0.02 . 1 . . . A 18 CYS HB3 . 25223 1 196 . 1 1 18 18 CYS C C 13 175.945 0.3 . 1 . . . A 18 CYS C . 25223 1 197 . 1 1 18 18 CYS CA C 13 59.727 0.3 . 1 . . . A 18 CYS CA . 25223 1 198 . 1 1 18 18 CYS CB C 13 44.857 0.3 . 1 . . . A 18 CYS CB . 25223 1 199 . 1 1 18 18 CYS N N 15 119.568 0.2 . 1 . . . A 18 CYS N . 25223 1 200 . 1 1 19 19 ARG H H 1 8.858 0.02 . 1 . . . A 19 ARG H . 25223 1 201 . 1 1 19 19 ARG HA H 1 3.828 0.02 . 1 . . . A 19 ARG HA . 25223 1 202 . 1 1 19 19 ARG HB2 H 1 2.545 0.02 . 1 . . . A 19 ARG HB2 . 25223 1 203 . 1 1 19 19 ARG HB3 H 1 2.218 0.02 . 1 . . . A 19 ARG HB3 . 25223 1 204 . 1 1 19 19 ARG HG2 H 1 2.224 0.02 . 2 . . . A 19 ARG HG2 . 25223 1 205 . 1 1 19 19 ARG HG3 H 1 1.664 0.02 . 2 . . . A 19 ARG HG3 . 25223 1 206 . 1 1 19 19 ARG HD2 H 1 3.286 0.02 . 2 . . . A 19 ARG HD2 . 25223 1 207 . 1 1 19 19 ARG HD3 H 1 3.040 0.02 . 2 . . . A 19 ARG HD3 . 25223 1 208 . 1 1 19 19 ARG C C 13 177.747 0.3 . 1 . . . A 19 ARG C . 25223 1 209 . 1 1 19 19 ARG CA C 13 59.822 0.3 . 1 . . . A 19 ARG CA . 25223 1 210 . 1 1 19 19 ARG CB C 13 29.109 0.3 . 1 . . . A 19 ARG CB . 25223 1 211 . 1 1 19 19 ARG CG C 13 25.437 0.3 . 1 . . . A 19 ARG CG . 25223 1 212 . 1 1 19 19 ARG CD C 13 43.399 0.3 . 1 . . . A 19 ARG CD . 25223 1 213 . 1 1 19 19 ARG N N 15 122.814 0.2 . 1 . . . A 19 ARG N . 25223 1 214 . 1 1 20 20 ASP H H 1 7.545 0.02 . 1 . . . A 20 ASP H . 25223 1 215 . 1 1 20 20 ASP HA H 1 4.454 0.02 . 1 . . . A 20 ASP HA . 25223 1 216 . 1 1 20 20 ASP HB2 H 1 2.772 0.02 . 1 . . . A 20 ASP HB2 . 25223 1 217 . 1 1 20 20 ASP HB3 H 1 2.772 0.02 . 1 . . . A 20 ASP HB3 . 25223 1 218 . 1 1 20 20 ASP C C 13 176.628 0.3 . 1 . . . A 20 ASP C . 25223 1 219 . 1 1 20 20 ASP CA C 13 56.386 0.3 . 1 . . . A 20 ASP CA . 25223 1 220 . 1 1 20 20 ASP CB C 13 40.094 0.3 . 1 . . . A 20 ASP CB . 25223 1 221 . 1 1 20 20 ASP N N 15 117.500 0.2 . 1 . . . A 20 ASP N . 25223 1 222 . 1 1 21 21 LYS H H 1 7.370 0.02 . 1 . . . A 21 LYS H . 25223 1 223 . 1 1 21 21 LYS HA H 1 4.277 0.02 . 1 . . . A 21 LYS HA . 25223 1 224 . 1 1 21 21 LYS HB2 H 1 1.895 0.02 . 1 . . . A 21 LYS HB2 . 25223 1 225 . 1 1 21 21 LYS HB3 H 1 1.780 0.02 . 1 . . . A 21 LYS HB3 . 25223 1 226 . 1 1 21 21 LYS HG2 H 1 1.527 0.02 . 2 . . . A 21 LYS HG2 . 25223 1 227 . 1 1 21 21 LYS HG3 H 1 1.435 0.02 . 2 . . . A 21 LYS HG3 . 25223 1 228 . 1 1 21 21 LYS HD2 H 1 1.501 0.02 . 1 . . . A 21 LYS HD2 . 25223 1 229 . 1 1 21 21 LYS HD3 H 1 1.501 0.02 . 1 . . . A 21 LYS HD3 . 25223 1 230 . 1 1 21 21 LYS HE2 H 1 2.888 0.02 . 1 . . . A 21 LYS HE2 . 25223 1 231 . 1 1 21 21 LYS HE3 H 1 2.888 0.02 . 1 . . . A 21 LYS HE3 . 25223 1 232 . 1 1 21 21 LYS C C 13 177.584 0.3 . 1 . . . A 21 LYS C . 25223 1 233 . 1 1 21 21 LYS CA C 13 57.941 0.3 . 1 . . . A 21 LYS CA . 25223 1 234 . 1 1 21 21 LYS CB C 13 33.970 0.3 . 1 . . . A 21 LYS CB . 25223 1 235 . 1 1 21 21 LYS CG C 13 24.891 0.3 . 1 . . . A 21 LYS CG . 25223 1 236 . 1 1 21 21 LYS CD C 13 29.260 0.3 . 1 . . . A 21 LYS CD . 25223 1 237 . 1 1 21 21 LYS CE C 13 41.999 0.3 . 1 . . . A 21 LYS CE . 25223 1 238 . 1 1 21 21 LYS N N 15 117.972 0.2 . 1 . . . A 21 LYS N . 25223 1 239 . 1 1 22 22 VAL H H 1 8.127 0.02 . 1 . . . A 22 VAL H . 25223 1 240 . 1 1 22 22 VAL HA H 1 3.772 0.02 . 1 . . . A 22 VAL HA . 25223 1 241 . 1 1 22 22 VAL HB H 1 1.331 0.02 . 1 . . . A 22 VAL HB . 25223 1 242 . 1 1 22 22 VAL HG11 H 1 0.767 0.02 . 1 . . . A 22 VAL HG11 . 25223 1 243 . 1 1 22 22 VAL HG12 H 1 0.767 0.02 . 1 . . . A 22 VAL HG12 . 25223 1 244 . 1 1 22 22 VAL HG13 H 1 0.767 0.02 . 1 . . . A 22 VAL HG13 . 25223 1 245 . 1 1 22 22 VAL HG21 H 1 0.483 0.02 . 1 . . . A 22 VAL HG21 . 25223 1 246 . 1 1 22 22 VAL HG22 H 1 0.483 0.02 . 1 . . . A 22 VAL HG22 . 25223 1 247 . 1 1 22 22 VAL HG23 H 1 0.483 0.02 . 1 . . . A 22 VAL HG23 . 25223 1 248 . 1 1 22 22 VAL C C 13 177.384 0.3 . 1 . . . A 22 VAL C . 25223 1 249 . 1 1 22 22 VAL CA C 13 64.502 0.3 . 1 . . . A 22 VAL CA . 25223 1 250 . 1 1 22 22 VAL CB C 13 32.636 0.3 . 1 . . . A 22 VAL CB . 25223 1 251 . 1 1 22 22 VAL CG1 C 13 21.587 0.3 . 1 . . . A 22 VAL CG1 . 25223 1 252 . 1 1 22 22 VAL CG2 C 13 20.556 0.3 . 1 . . . A 22 VAL CG2 . 25223 1 253 . 1 1 22 22 VAL N N 15 118.596 0.2 . 1 . . . A 22 VAL N . 25223 1 254 . 1 1 23 23 LYS H H 1 8.205 0.02 . 1 . . . A 23 LYS H . 25223 1 255 . 1 1 23 23 LYS HA H 1 4.025 0.02 . 1 . . . A 23 LYS HA . 25223 1 256 . 1 1 23 23 LYS HB2 H 1 1.914 0.02 . 1 . . . A 23 LYS HB2 . 25223 1 257 . 1 1 23 23 LYS HB3 H 1 1.914 0.02 . 1 . . . A 23 LYS HB3 . 25223 1 258 . 1 1 23 23 LYS HG2 H 1 1.312 0.02 . 2 . . . A 23 LYS HG2 . 25223 1 259 . 1 1 23 23 LYS HG3 H 1 1.149 0.02 . 2 . . . A 23 LYS HG3 . 25223 1 260 . 1 1 23 23 LYS HD2 H 1 1.687 0.02 . 2 . . . A 23 LYS HD2 . 25223 1 261 . 1 1 23 23 LYS HD3 H 1 1.607 0.02 . 2 . . . A 23 LYS HD3 . 25223 1 262 . 1 1 23 23 LYS HE2 H 1 2.995 0.02 . 1 . . . A 23 LYS HE2 . 25223 1 263 . 1 1 23 23 LYS HE3 H 1 2.995 0.02 . 1 . . . A 23 LYS HE3 . 25223 1 264 . 1 1 23 23 LYS C C 13 176.138 0.3 . 1 . . . A 23 LYS C . 25223 1 265 . 1 1 23 23 LYS CA C 13 57.815 0.3 . 1 . . . A 23 LYS CA . 25223 1 266 . 1 1 23 23 LYS CB C 13 30.359 0.3 . 1 . . . A 23 LYS CB . 25223 1 267 . 1 1 23 23 LYS CG C 13 25.237 0.3 . 1 . . . A 23 LYS CG . 25223 1 268 . 1 1 23 23 LYS CD C 13 29.263 0.3 . 1 . . . A 23 LYS CD . 25223 1 269 . 1 1 23 23 LYS CE C 13 41.822 0.3 . 1 . . . A 23 LYS CE . 25223 1 270 . 1 1 23 23 LYS N N 15 114.369 0.2 . 1 . . . A 23 LYS N . 25223 1 271 . 1 1 24 24 THR H H 1 7.330 0.02 . 1 . . . A 24 THR H . 25223 1 272 . 1 1 24 24 THR HA H 1 4.463 0.02 . 1 . . . A 24 THR HA . 25223 1 273 . 1 1 24 24 THR HB H 1 4.199 0.02 . 1 . . . A 24 THR HB . 25223 1 274 . 1 1 24 24 THR HG21 H 1 1.267 0.02 . 1 . . . A 24 THR HG21 . 25223 1 275 . 1 1 24 24 THR HG22 H 1 1.267 0.02 . 1 . . . A 24 THR HG22 . 25223 1 276 . 1 1 24 24 THR HG23 H 1 1.267 0.02 . 1 . . . A 24 THR HG23 . 25223 1 277 . 1 1 24 24 THR C C 13 175.448 0.3 . 1 . . . A 24 THR C . 25223 1 278 . 1 1 24 24 THR CA C 13 60.943 0.3 . 1 . . . A 24 THR CA . 25223 1 279 . 1 1 24 24 THR CB C 13 70.747 0.3 . 1 . . . A 24 THR CB . 25223 1 280 . 1 1 24 24 THR CG2 C 13 22.116 0.3 . 1 . . . A 24 THR CG2 . 25223 1 281 . 1 1 24 24 THR N N 15 111.092 0.2 . 1 . . . A 24 THR N . 25223 1 282 . 1 1 25 25 ASP H H 1 8.980 0.02 . 1 . . . A 25 ASP H . 25223 1 283 . 1 1 25 25 ASP HA H 1 4.475 0.02 . 1 . . . A 25 ASP HA . 25223 1 284 . 1 1 25 25 ASP HB2 H 1 2.687 0.02 . 2 . . . A 25 ASP HB2 . 25223 1 285 . 1 1 25 25 ASP HB3 H 1 2.665 0.02 . 2 . . . A 25 ASP HB3 . 25223 1 286 . 1 1 25 25 ASP C C 13 178.051 0.3 . 1 . . . A 25 ASP C . 25223 1 287 . 1 1 25 25 ASP CA C 13 56.483 0.3 . 1 . . . A 25 ASP CA . 25223 1 288 . 1 1 25 25 ASP CB C 13 40.622 0.3 . 1 . . . A 25 ASP CB . 25223 1 289 . 1 1 25 25 ASP N N 15 126.059 0.2 . 1 . . . A 25 ASP N . 25223 1 290 . 1 1 26 26 GLY H H 1 9.012 0.02 . 1 . . . A 26 GLY H . 25223 1 291 . 1 1 26 26 GLY HA2 H 1 4.192 0.02 . 2 . . . A 26 GLY HA2 . 25223 1 292 . 1 1 26 26 GLY HA3 H 1 4.024 0.02 . 2 . . . A 26 GLY HA3 . 25223 1 293 . 1 1 26 26 GLY C C 13 175.163 0.3 . 1 . . . A 26 GLY C . 25223 1 294 . 1 1 26 26 GLY CA C 13 45.657 0.3 . 1 . . . A 26 GLY CA . 25223 1 295 . 1 1 26 26 GLY N N 15 112.306 0.2 . 1 . . . A 26 GLY N . 25223 1 296 . 1 1 27 27 TYR H H 1 7.732 0.02 . 1 . . . A 27 TYR H . 25223 1 297 . 1 1 27 27 TYR HA H 1 3.849 0.02 . 1 . . . A 27 TYR HA . 25223 1 298 . 1 1 27 27 TYR HB2 H 1 3.332 0.02 . 1 . . . A 27 TYR HB2 . 25223 1 299 . 1 1 27 27 TYR HB3 H 1 2.771 0.02 . 1 . . . A 27 TYR HB3 . 25223 1 300 . 1 1 27 27 TYR HD1 H 1 6.814 0.02 . 1 . . . A 27 TYR HD1 . 25223 1 301 . 1 1 27 27 TYR HD2 H 1 6.814 0.02 . 1 . . . A 27 TYR HD2 . 25223 1 302 . 1 1 27 27 TYR HE1 H 1 6.793 0.02 . 1 . . . A 27 TYR HE1 . 25223 1 303 . 1 1 27 27 TYR HE2 H 1 6.793 0.02 . 1 . . . A 27 TYR HE2 . 25223 1 304 . 1 1 27 27 TYR C C 13 176.802 0.3 . 1 . . . A 27 TYR C . 25223 1 305 . 1 1 27 27 TYR CA C 13 63.105 0.3 . 1 . . . A 27 TYR CA . 25223 1 306 . 1 1 27 27 TYR CB C 13 39.368 0.3 . 1 . . . A 27 TYR CB . 25223 1 307 . 1 1 27 27 TYR CD1 C 13 132.577 0.3 . 1 . . . A 27 TYR CD1 . 25223 1 308 . 1 1 27 27 TYR CE1 C 13 117.492 0.3 . 1 . . . A 27 TYR CE1 . 25223 1 309 . 1 1 27 27 TYR N N 15 121.095 0.2 . 1 . . . A 27 TYR N . 25223 1 310 . 1 1 28 28 PHE H H 1 9.213 0.02 . 1 . . . A 28 PHE H . 25223 1 311 . 1 1 28 28 PHE HA H 1 3.923 0.02 . 1 . . . A 28 PHE HA . 25223 1 312 . 1 1 28 28 PHE HB2 H 1 3.125 0.02 . 1 . . . A 28 PHE HB2 . 25223 1 313 . 1 1 28 28 PHE HB3 H 1 3.125 0.02 . 1 . . . A 28 PHE HB3 . 25223 1 314 . 1 1 28 28 PHE HD1 H 1 7.050 0.02 . 1 . . . A 28 PHE HD1 . 25223 1 315 . 1 1 28 28 PHE HD2 H 1 7.050 0.02 . 1 . . . A 28 PHE HD2 . 25223 1 316 . 1 1 28 28 PHE HE1 H 1 7.437 0.02 . 1 . . . A 28 PHE HE1 . 25223 1 317 . 1 1 28 28 PHE HE2 H 1 7.437 0.02 . 1 . . . A 28 PHE HE2 . 25223 1 318 . 1 1 28 28 PHE HZ H 1 7.347 0.02 . 1 . . . A 28 PHE HZ . 25223 1 319 . 1 1 28 28 PHE C C 13 176.222 0.3 . 1 . . . A 28 PHE C . 25223 1 320 . 1 1 28 28 PHE CA C 13 62.928 0.3 . 1 . . . A 28 PHE CA . 25223 1 321 . 1 1 28 28 PHE CB C 13 39.621 0.3 . 1 . . . A 28 PHE CB . 25223 1 322 . 1 1 28 28 PHE CD1 C 13 131.264 0.3 . 1 . . . A 28 PHE CD1 . 25223 1 323 . 1 1 28 28 PHE CE1 C 13 132.032 0.3 . 1 . . . A 28 PHE CE1 . 25223 1 324 . 1 1 28 28 PHE CZ C 13 130.607 0.3 . 1 . . . A 28 PHE CZ . 25223 1 325 . 1 1 28 28 PHE N N 15 118.990 0.2 . 1 . . . A 28 PHE N . 25223 1 326 . 1 1 29 29 TYR H H 1 8.343 0.02 . 1 . . . A 29 TYR H . 25223 1 327 . 1 1 29 29 TYR HA H 1 3.734 0.02 . 1 . . . A 29 TYR HA . 25223 1 328 . 1 1 29 29 TYR HB2 H 1 3.146 0.02 . 2 . . . A 29 TYR HB2 . 25223 1 329 . 1 1 29 29 TYR HB3 H 1 2.861 0.02 . 2 . . . A 29 TYR HB3 . 25223 1 330 . 1 1 29 29 TYR HD1 H 1 7.023 0.02 . 1 . . . A 29 TYR HD1 . 25223 1 331 . 1 1 29 29 TYR HD2 H 1 7.023 0.02 . 1 . . . A 29 TYR HD2 . 25223 1 332 . 1 1 29 29 TYR HE1 H 1 6.740 0.02 . 1 . . . A 29 TYR HE1 . 25223 1 333 . 1 1 29 29 TYR HE2 H 1 6.740 0.02 . 1 . . . A 29 TYR HE2 . 25223 1 334 . 1 1 29 29 TYR C C 13 178.572 0.3 . 1 . . . A 29 TYR C . 25223 1 335 . 1 1 29 29 TYR CA C 13 61.997 0.3 . 1 . . . A 29 TYR CA . 25223 1 336 . 1 1 29 29 TYR CB C 13 38.055 0.3 . 1 . . . A 29 TYR CB . 25223 1 337 . 1 1 29 29 TYR CD1 C 13 132.764 0.3 . 1 . . . A 29 TYR CD1 . 25223 1 338 . 1 1 29 29 TYR CE1 C 13 118.230 0.3 . 1 . . . A 29 TYR CE1 . 25223 1 339 . 1 1 29 29 TYR N N 15 117.813 0.2 . 1 . . . A 29 TYR N . 25223 1 340 . 1 1 30 30 GLU H H 1 7.701 0.02 . 1 . . . A 30 GLU H . 25223 1 341 . 1 1 30 30 GLU HA H 1 3.595 0.02 . 1 . . . A 30 GLU HA . 25223 1 342 . 1 1 30 30 GLU HB2 H 1 2.021 0.02 . 2 . . . A 30 GLU HB2 . 25223 1 343 . 1 1 30 30 GLU HB3 H 1 1.906 0.02 . 2 . . . A 30 GLU HB3 . 25223 1 344 . 1 1 30 30 GLU HG2 H 1 2.344 0.02 . 2 . . . A 30 GLU HG2 . 25223 1 345 . 1 1 30 30 GLU HG3 H 1 2.147 0.02 . 2 . . . A 30 GLU HG3 . 25223 1 346 . 1 1 30 30 GLU C C 13 177.808 0.3 . 1 . . . A 30 GLU C . 25223 1 347 . 1 1 30 30 GLU CA C 13 59.663 0.3 . 1 . . . A 30 GLU CA . 25223 1 348 . 1 1 30 30 GLU CB C 13 29.118 0.3 . 1 . . . A 30 GLU CB . 25223 1 349 . 1 1 30 30 GLU CG C 13 35.775 0.3 . 1 . . . A 30 GLU CG . 25223 1 350 . 1 1 30 30 GLU N N 15 120.626 0.2 . 1 . . . A 30 GLU N . 25223 1 351 . 1 1 31 31 CYS H H 1 8.839 0.02 . 1 . . . A 31 CYS H . 25223 1 352 . 1 1 31 31 CYS HA H 1 3.661 0.02 . 1 . . . A 31 CYS HA . 25223 1 353 . 1 1 31 31 CYS HB2 H 1 3.012 0.02 . 2 . . . A 31 CYS HB2 . 25223 1 354 . 1 1 31 31 CYS HB3 H 1 2.359 0.02 . 2 . . . A 31 CYS HB3 . 25223 1 355 . 1 1 31 31 CYS C C 13 176.742 0.3 . 1 . . . A 31 CYS C . 25223 1 356 . 1 1 31 31 CYS CA C 13 60.380 0.3 . 1 . . . A 31 CYS CA . 25223 1 357 . 1 1 31 31 CYS CB C 13 36.604 0.3 . 1 . . . A 31 CYS CB . 25223 1 358 . 1 1 31 31 CYS N N 15 120.469 0.2 . 1 . . . A 31 CYS N . 25223 1 359 . 1 1 32 32 CYS H H 1 8.094 0.02 . 1 . . . A 32 CYS H . 25223 1 360 . 1 1 32 32 CYS HA H 1 3.903 0.02 . 1 . . . A 32 CYS HA . 25223 1 361 . 1 1 32 32 CYS HB2 H 1 3.004 0.02 . 1 . . . A 32 CYS HB2 . 25223 1 362 . 1 1 32 32 CYS HB3 H 1 2.535 0.02 . 1 . . . A 32 CYS HB3 . 25223 1 363 . 1 1 32 32 CYS C C 13 173.755 0.3 . 1 . . . A 32 CYS C . 25223 1 364 . 1 1 32 32 CYS CA C 13 56.969 0.3 . 1 . . . A 32 CYS CA . 25223 1 365 . 1 1 32 32 CYS CB C 13 40.519 0.3 . 1 . . . A 32 CYS CB . 25223 1 366 . 1 1 32 32 CYS N N 15 117.537 0.2 . 1 . . . A 32 CYS N . 25223 1 367 . 1 1 33 33 THR H H 1 7.244 0.02 . 1 . . . A 33 THR H . 25223 1 368 . 1 1 33 33 THR HA H 1 4.581 0.02 . 1 . . . A 33 THR HA . 25223 1 369 . 1 1 33 33 THR HB H 1 3.811 0.02 . 1 . . . A 33 THR HB . 25223 1 370 . 1 1 33 33 THR HG21 H 1 0.562 0.02 . 1 . . . A 33 THR HG21 . 25223 1 371 . 1 1 33 33 THR HG22 H 1 0.562 0.02 . 1 . . . A 33 THR HG22 . 25223 1 372 . 1 1 33 33 THR HG23 H 1 0.562 0.02 . 1 . . . A 33 THR HG23 . 25223 1 373 . 1 1 33 33 THR C C 13 174.891 0.3 . 1 . . . A 33 THR C . 25223 1 374 . 1 1 33 33 THR CA C 13 61.790 0.3 . 1 . . . A 33 THR CA . 25223 1 375 . 1 1 33 33 THR CB C 13 71.261 0.3 . 1 . . . A 33 THR CB . 25223 1 376 . 1 1 33 33 THR CG2 C 13 20.528 0.3 . 1 . . . A 33 THR CG2 . 25223 1 377 . 1 1 33 33 THR N N 15 106.873 0.2 . 1 . . . A 33 THR N . 25223 1 378 . 1 1 34 34 SER H H 1 8.563 0.02 . 1 . . . A 34 SER H . 25223 1 379 . 1 1 34 34 SER HA H 1 4.861 0.02 . 1 . . . A 34 SER HA . 25223 1 380 . 1 1 34 34 SER HB2 H 1 4.032 0.02 . 2 . . . A 34 SER HB2 . 25223 1 381 . 1 1 34 34 SER HB3 H 1 3.837 0.02 . 2 . . . A 34 SER HB3 . 25223 1 382 . 1 1 34 34 SER CA C 13 55.656 0.3 . 1 . . . A 34 SER CA . 25223 1 383 . 1 1 34 34 SER CB C 13 62.685 0.3 . 1 . . . A 34 SER CB . 25223 1 384 . 1 1 34 34 SER N N 15 118.412 0.2 . 1 . . . A 34 SER N . 25223 1 385 . 1 1 35 35 ASP H H 1 9.474 0.02 . 1 . . . A 35 ASP H . 25223 1 386 . 1 1 35 35 ASP HA H 1 4.522 0.02 . 1 . . . A 35 ASP HA . 25223 1 387 . 1 1 35 35 ASP HB2 H 1 2.828 0.02 . 2 . . . A 35 ASP HB2 . 25223 1 388 . 1 1 35 35 ASP HB3 H 1 2.732 0.02 . 2 . . . A 35 ASP HB3 . 25223 1 389 . 1 1 35 35 ASP C C 13 178.445 0.3 . 1 . . . A 35 ASP C . 25223 1 390 . 1 1 35 35 ASP CA C 13 57.758 0.3 . 1 . . . A 35 ASP CA . 25223 1 391 . 1 1 35 35 ASP CB C 13 39.117 0.3 . 1 . . . A 35 ASP CB . 25223 1 392 . 1 1 35 35 ASP N N 15 132.577 0.2 . 1 . . . A 35 ASP N . 25223 1 393 . 1 1 36 36 SER H H 1 8.479 0.02 . 1 . . . A 36 SER H . 25223 1 394 . 1 1 36 36 SER HA H 1 4.269 0.02 . 1 . . . A 36 SER HA . 25223 1 395 . 1 1 36 36 SER HB2 H 1 3.886 0.02 . 2 . . . A 36 SER HB2 . 25223 1 396 . 1 1 36 36 SER HB3 H 1 3.843 0.02 . 2 . . . A 36 SER HB3 . 25223 1 397 . 1 1 36 36 SER C C 13 177.591 0.3 . 1 . . . A 36 SER C . 25223 1 398 . 1 1 36 36 SER CA C 13 61.410 0.3 . 1 . . . A 36 SER CA . 25223 1 399 . 1 1 36 36 SER CB C 13 62.071 0.3 . 1 . . . A 36 SER CB . 25223 1 400 . 1 1 36 36 SER N N 15 117.257 0.2 . 1 . . . A 36 SER N . 25223 1 401 . 1 1 37 37 THR H H 1 7.760 0.02 . 1 . . . A 37 THR H . 25223 1 402 . 1 1 37 37 THR HA H 1 3.930 0.02 . 1 . . . A 37 THR HA . 25223 1 403 . 1 1 37 37 THR HB H 1 4.061 0.02 . 1 . . . A 37 THR HB . 25223 1 404 . 1 1 37 37 THR HG21 H 1 0.950 0.02 . 1 . . . A 37 THR HG21 . 25223 1 405 . 1 1 37 37 THR HG22 H 1 0.950 0.02 . 1 . . . A 37 THR HG22 . 25223 1 406 . 1 1 37 37 THR HG23 H 1 0.950 0.02 . 1 . . . A 37 THR HG23 . 25223 1 407 . 1 1 37 37 THR C C 13 176.492 0.3 . 1 . . . A 37 THR C . 25223 1 408 . 1 1 37 37 THR CA C 13 67.213 0.3 . 1 . . . A 37 THR CA . 25223 1 409 . 1 1 37 37 THR CB C 13 68.042 0.3 . 1 . . . A 37 THR CB . 25223 1 410 . 1 1 37 37 THR CG2 C 13 21.614 0.3 . 1 . . . A 37 THR CG2 . 25223 1 411 . 1 1 37 37 THR N N 15 121.630 0.2 . 1 . . . A 37 THR N . 25223 1 412 . 1 1 38 38 PHE H H 1 8.501 0.02 . 1 . . . A 38 PHE H . 25223 1 413 . 1 1 38 38 PHE HA H 1 4.670 0.02 . 1 . . . A 38 PHE HA . 25223 1 414 . 1 1 38 38 PHE HB2 H 1 3.822 0.02 . 2 . . . A 38 PHE HB2 . 25223 1 415 . 1 1 38 38 PHE HB3 H 1 2.938 0.02 . 2 . . . A 38 PHE HB3 . 25223 1 416 . 1 1 38 38 PHE HD1 H 1 7.155 0.02 . 1 . . . A 38 PHE HD1 . 25223 1 417 . 1 1 38 38 PHE HD2 H 1 7.155 0.02 . 1 . . . A 38 PHE HD2 . 25223 1 418 . 1 1 38 38 PHE HE1 H 1 7.193 0.02 . 1 . . . A 38 PHE HE1 . 25223 1 419 . 1 1 38 38 PHE HE2 H 1 7.193 0.02 . 1 . . . A 38 PHE HE2 . 25223 1 420 . 1 1 38 38 PHE HZ H 1 7.029 0.02 . 1 . . . A 38 PHE HZ . 25223 1 421 . 1 1 38 38 PHE C C 13 176.883 0.3 . 1 . . . A 38 PHE C . 25223 1 422 . 1 1 38 38 PHE CA C 13 60.202 0.3 . 1 . . . A 38 PHE CA . 25223 1 423 . 1 1 38 38 PHE CB C 13 38.618 0.3 . 1 . . . A 38 PHE CB . 25223 1 424 . 1 1 38 38 PHE CD1 C 13 131.878 0.3 . 1 . . . A 38 PHE CD1 . 25223 1 425 . 1 1 38 38 PHE CE1 C 13 131.878 0.3 . 1 . . . A 38 PHE CE1 . 25223 1 426 . 1 1 38 38 PHE CZ C 13 129.346 0.3 . 1 . . . A 38 PHE CZ . 25223 1 427 . 1 1 38 38 PHE N N 15 122.970 0.2 . 1 . . . A 38 PHE N . 25223 1 428 . 1 1 39 39 LYS H H 1 8.253 0.02 . 1 . . . A 39 LYS H . 25223 1 429 . 1 1 39 39 LYS HA H 1 3.781 0.02 . 1 . . . A 39 LYS HA . 25223 1 430 . 1 1 39 39 LYS HB2 H 1 1.914 0.02 . 1 . . . A 39 LYS HB2 . 25223 1 431 . 1 1 39 39 LYS HB3 H 1 1.914 0.02 . 1 . . . A 39 LYS HB3 . 25223 1 432 . 1 1 39 39 LYS HG2 H 1 1.452 0.02 . 2 . . . A 39 LYS HG2 . 25223 1 433 . 1 1 39 39 LYS HG3 H 1 1.396 0.02 . 2 . . . A 39 LYS HG3 . 25223 1 434 . 1 1 39 39 LYS HD2 H 1 1.911 0.02 . 1 . . . A 39 LYS HD2 . 25223 1 435 . 1 1 39 39 LYS HD3 H 1 1.911 0.02 . 1 . . . A 39 LYS HD3 . 25223 1 436 . 1 1 39 39 LYS HE2 H 1 2.967 0.02 . 1 . . . A 39 LYS HE2 . 25223 1 437 . 1 1 39 39 LYS HE3 H 1 2.967 0.02 . 1 . . . A 39 LYS HE3 . 25223 1 438 . 1 1 39 39 LYS C C 13 178.654 0.3 . 1 . . . A 39 LYS C . 25223 1 439 . 1 1 39 39 LYS CA C 13 59.825 0.3 . 1 . . . A 39 LYS CA . 25223 1 440 . 1 1 39 39 LYS CB C 13 31.960 0.3 . 1 . . . A 39 LYS CB . 25223 1 441 . 1 1 39 39 LYS CG C 13 25.240 0.3 . 1 . . . A 39 LYS CG . 25223 1 442 . 1 1 39 39 LYS CD C 13 31.445 0.3 . 1 . . . A 39 LYS CD . 25223 1 443 . 1 1 39 39 LYS CE C 13 42.368 0.3 . 1 . . . A 39 LYS CE . 25223 1 444 . 1 1 39 39 LYS N N 15 121.095 0.2 . 1 . . . A 39 LYS N . 25223 1 445 . 1 1 40 40 LYS H H 1 7.331 0.02 . 1 . . . A 40 LYS H . 25223 1 446 . 1 1 40 40 LYS HA H 1 4.106 0.02 . 1 . . . A 40 LYS HA . 25223 1 447 . 1 1 40 40 LYS HB2 H 1 2.014 0.02 . 1 . . . A 40 LYS HB2 . 25223 1 448 . 1 1 40 40 LYS HB3 H 1 1.968 0.02 . 1 . . . A 40 LYS HB3 . 25223 1 449 . 1 1 40 40 LYS HG2 H 1 1.530 0.02 . 1 . . . A 40 LYS HG2 . 25223 1 450 . 1 1 40 40 LYS HG3 H 1 1.530 0.02 . 1 . . . A 40 LYS HG3 . 25223 1 451 . 1 1 40 40 LYS HD2 H 1 1.663 0.02 . 1 . . . A 40 LYS HD2 . 25223 1 452 . 1 1 40 40 LYS HD3 H 1 1.663 0.02 . 1 . . . A 40 LYS HD3 . 25223 1 453 . 1 1 40 40 LYS HE2 H 1 3.091 0.02 . 1 . . . A 40 LYS HE2 . 25223 1 454 . 1 1 40 40 LYS HE3 H 1 3.091 0.02 . 1 . . . A 40 LYS HE3 . 25223 1 455 . 1 1 40 40 LYS C C 13 179.253 0.3 . 1 . . . A 40 LYS C . 25223 1 456 . 1 1 40 40 LYS CA C 13 59.329 0.3 . 1 . . . A 40 LYS CA . 25223 1 457 . 1 1 40 40 LYS CB C 13 32.060 0.3 . 1 . . . A 40 LYS CB . 25223 1 458 . 1 1 40 40 LYS CG C 13 25.437 0.3 . 1 . . . A 40 LYS CG . 25223 1 459 . 1 1 40 40 LYS CD C 13 29.260 0.3 . 1 . . . A 40 LYS CD . 25223 1 460 . 1 1 40 40 LYS N N 15 118.082 0.2 . 1 . . . A 40 LYS N . 25223 1 461 . 1 1 41 41 CYS H H 1 8.259 0.02 . 1 . . . A 41 CYS H . 25223 1 462 . 1 1 41 41 CYS HA H 1 4.598 0.02 . 1 . . . A 41 CYS HA . 25223 1 463 . 1 1 41 41 CYS HB2 H 1 3.954 0.02 . 1 . . . A 41 CYS HB2 . 25223 1 464 . 1 1 41 41 CYS HB3 H 1 3.247 0.02 . 1 . . . A 41 CYS HB3 . 25223 1 465 . 1 1 41 41 CYS C C 13 175.867 0.3 . 1 . . . A 41 CYS C . 25223 1 466 . 1 1 41 41 CYS CA C 13 58.131 0.3 . 1 . . . A 41 CYS CA . 25223 1 467 . 1 1 41 41 CYS CB C 13 37.021 0.3 . 1 . . . A 41 CYS CB . 25223 1 468 . 1 1 41 41 CYS N N 15 120.227 0.2 . 1 . . . A 41 CYS N . 25223 1 469 . 1 1 42 42 GLN H H 1 8.144 0.02 . 1 . . . A 42 GLN H . 25223 1 470 . 1 1 42 42 GLN HA H 1 3.721 0.02 . 1 . . . A 42 GLN HA . 25223 1 471 . 1 1 42 42 GLN HB2 H 1 1.989 0.02 . 1 . . . A 42 GLN HB2 . 25223 1 472 . 1 1 42 42 GLN HB3 H 1 1.646 0.02 . 1 . . . A 42 GLN HB3 . 25223 1 473 . 1 1 42 42 GLN HG2 H 1 1.649 0.02 . 1 . . . A 42 GLN HG2 . 25223 1 474 . 1 1 42 42 GLN HG3 H 1 1.649 0.02 . 1 . . . A 42 GLN HG3 . 25223 1 475 . 1 1 42 42 GLN HE21 H 1 6.616 0.02 . 2 . . . A 42 GLN HE21 . 25223 1 476 . 1 1 42 42 GLN HE22 H 1 6.170 0.02 . 2 . . . A 42 GLN HE22 . 25223 1 477 . 1 1 42 42 GLN C C 13 179.426 0.3 . 1 . . . A 42 GLN C . 25223 1 478 . 1 1 42 42 GLN CA C 13 59.816 0.3 . 1 . . . A 42 GLN CA . 25223 1 479 . 1 1 42 42 GLN CB C 13 29.051 0.3 . 1 . . . A 42 GLN CB . 25223 1 480 . 1 1 42 42 GLN CG C 13 35.268 0.3 . 1 . . . A 42 GLN CG . 25223 1 481 . 1 1 42 42 GLN N N 15 117.500 0.2 . 1 . . . A 42 GLN N . 25223 1 482 . 1 1 42 42 GLN NE2 N 15 111.696 0.2 . 1 . . . A 42 GLN NE2 . 25223 1 483 . 1 1 43 43 ASP H H 1 7.642 0.02 . 1 . . . A 43 ASP H . 25223 1 484 . 1 1 43 43 ASP HA H 1 4.341 0.02 . 1 . . . A 43 ASP HA . 25223 1 485 . 1 1 43 43 ASP HB2 H 1 2.795 0.02 . 1 . . . A 43 ASP HB2 . 25223 1 486 . 1 1 43 43 ASP HB3 H 1 2.675 0.02 . 1 . . . A 43 ASP HB3 . 25223 1 487 . 1 1 43 43 ASP C C 13 177.973 0.3 . 1 . . . A 43 ASP C . 25223 1 488 . 1 1 43 43 ASP CA C 13 56.762 0.3 . 1 . . . A 43 ASP CA . 25223 1 489 . 1 1 43 43 ASP CB C 13 40.263 0.3 . 1 . . . A 43 ASP CB . 25223 1 490 . 1 1 43 43 ASP N N 15 117.813 0.2 . 1 . . . A 43 ASP N . 25223 1 491 . 1 1 44 44 LEU H H 1 7.899 0.02 . 1 . . . A 44 LEU H . 25223 1 492 . 1 1 44 44 LEU HA H 1 4.199 0.02 . 1 . . . A 44 LEU HA . 25223 1 493 . 1 1 44 44 LEU HB2 H 1 2.052 0.02 . 1 . . . A 44 LEU HB2 . 25223 1 494 . 1 1 44 44 LEU HB3 H 1 1.771 0.02 . 1 . . . A 44 LEU HB3 . 25223 1 495 . 1 1 44 44 LEU HG H 1 1.853 0.02 . 1 . . . A 44 LEU HG . 25223 1 496 . 1 1 44 44 LEU HD11 H 1 0.872 0.02 . 1 . . . A 44 LEU HD11 . 25223 1 497 . 1 1 44 44 LEU HD12 H 1 0.872 0.02 . 1 . . . A 44 LEU HD12 . 25223 1 498 . 1 1 44 44 LEU HD13 H 1 0.872 0.02 . 1 . . . A 44 LEU HD13 . 25223 1 499 . 1 1 44 44 LEU HD21 H 1 0.840 0.02 . 1 . . . A 44 LEU HD21 . 25223 1 500 . 1 1 44 44 LEU HD22 H 1 0.840 0.02 . 1 . . . A 44 LEU HD22 . 25223 1 501 . 1 1 44 44 LEU HD23 H 1 0.840 0.02 . 1 . . . A 44 LEU HD23 . 25223 1 502 . 1 1 44 44 LEU C C 13 178.592 0.3 . 1 . . . A 44 LEU C . 25223 1 503 . 1 1 44 44 LEU CA C 13 56.796 0.3 . 1 . . . A 44 LEU CA . 25223 1 504 . 1 1 44 44 LEU CB C 13 42.400 0.3 . 1 . . . A 44 LEU CB . 25223 1 505 . 1 1 44 44 LEU CG C 13 26.530 0.3 . 1 . . . A 44 LEU CG . 25223 1 506 . 1 1 44 44 LEU CD1 C 13 24.721 0.3 . 1 . . . A 44 LEU CD1 . 25223 1 507 . 1 1 44 44 LEU CD2 C 13 24.345 0.3 . 1 . . . A 44 LEU CD2 . 25223 1 508 . 1 1 44 44 LEU N N 15 121.251 0.2 . 1 . . . A 44 LEU N . 25223 1 509 . 1 1 45 45 LEU H H 1 7.417 0.02 . 1 . . . A 45 LEU H . 25223 1 510 . 1 1 45 45 LEU HA H 1 4.248 0.02 . 1 . . . A 45 LEU HA . 25223 1 511 . 1 1 45 45 LEU HB2 H 1 1.695 0.02 . 1 . . . A 45 LEU HB2 . 25223 1 512 . 1 1 45 45 LEU HB3 H 1 1.538 0.02 . 1 . . . A 45 LEU HB3 . 25223 1 513 . 1 1 45 45 LEU HG H 1 1.929 0.02 . 1 . . . A 45 LEU HG . 25223 1 514 . 1 1 45 45 LEU HD11 H 1 0.999 0.02 . 1 . . . A 45 LEU HD11 . 25223 1 515 . 1 1 45 45 LEU HD12 H 1 0.999 0.02 . 1 . . . A 45 LEU HD12 . 25223 1 516 . 1 1 45 45 LEU HD13 H 1 0.999 0.02 . 1 . . . A 45 LEU HD13 . 25223 1 517 . 1 1 45 45 LEU HD21 H 1 0.702 0.02 . 1 . . . A 45 LEU HD21 . 25223 1 518 . 1 1 45 45 LEU HD22 H 1 0.702 0.02 . 1 . . . A 45 LEU HD22 . 25223 1 519 . 1 1 45 45 LEU HD23 H 1 0.702 0.02 . 1 . . . A 45 LEU HD23 . 25223 1 520 . 1 1 45 45 LEU C C 13 176.736 0.3 . 1 . . . A 45 LEU C . 25223 1 521 . 1 1 45 45 LEU CA C 13 54.878 0.3 . 1 . . . A 45 LEU CA . 25223 1 522 . 1 1 45 45 LEU CB C 13 41.748 0.3 . 1 . . . A 45 LEU CB . 25223 1 523 . 1 1 45 45 LEU CG C 13 25.437 0.3 . 1 . . . A 45 LEU CG . 25223 1 524 . 1 1 45 45 LEU CD1 C 13 25.933 0.3 . 1 . . . A 45 LEU CD1 . 25223 1 525 . 1 1 45 45 LEU CD2 C 13 21.614 0.3 . 1 . . . A 45 LEU CD2 . 25223 1 526 . 1 1 45 45 LEU N N 15 117.813 0.2 . 1 . . . A 45 LEU N . 25223 1 527 . 1 1 46 46 HIS H H 1 7.481 0.02 . 1 . . . A 46 HIS H . 25223 1 528 . 1 1 46 46 HIS HA H 1 4.328 0.02 . 1 . . . A 46 HIS HA . 25223 1 529 . 1 1 46 46 HIS HB2 H 1 3.265 0.02 . 2 . . . A 46 HIS HB2 . 25223 1 530 . 1 1 46 46 HIS HB3 H 1 3.182 0.02 . 2 . . . A 46 HIS HB3 . 25223 1 531 . 1 1 46 46 HIS HD2 H 1 7.261 0.02 . 1 . . . A 46 HIS HD2 . 25223 1 532 . 1 1 46 46 HIS HE1 H 1 8.525 0.02 . 1 . . . A 46 HIS HE1 . 25223 1 533 . 1 1 46 46 HIS CA C 13 57.114 0.3 . 1 . . . A 46 HIS CA . 25223 1 534 . 1 1 46 46 HIS CB C 13 29.491 0.3 . 1 . . . A 46 HIS CB . 25223 1 535 . 1 1 46 46 HIS CD2 C 13 119.538 0.3 . 1 . . . A 46 HIS CD2 . 25223 1 536 . 1 1 46 46 HIS CE1 C 13 135.684 0.3 . 1 . . . A 46 HIS CE1 . 25223 1 537 . 1 1 46 46 HIS N N 15 121.988 0.2 . 1 . . . A 46 HIS N . 25223 1 stop_ save_