data_30809 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30809 _Entry.Title ; Solution structure of the PHD1 domain of histone demethylase KDM5A in complex with a histone H3(1-10) peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-31 _Entry.Accession_date 2020-10-31 _Entry.Last_release_date 2020-11-30 _Entry.Original_release_date 2020-11-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Longbotham E. J. . . 30809 2 M. Kelly M. J.S. . . 30809 3 D. Fujimori D. G. . . 30809 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Epigenetics . 30809 'GENE REGULATION' . 30809 H3 . 30809 KDM5A . 30809 PHD . 30809 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30809 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 30809 '15N chemical shifts' 53 30809 '1H chemical shifts' 450 30809 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 2 . . 2024-01-15 2020-10-31 update BMRB 'update entry citation' 30809 1 . . 2021-03-01 2020-10-31 original author 'original release' 30809 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7KLR 'BMRB Entry Tracking System' 30809 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30809 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33621062 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Recognition of Histone H3 Methylation States by the PHD1 Domain of Histone Demethylase KDM5A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1915 _Citation.Page_last 1925 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Longbotham J. E. . . 30809 1 2 M. Kelly M. J.S. . . 30809 1 3 D. Fujimori D. G. . . 30809 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30809 _Assembly.ID 1 _Assembly.Name 'Lysine-specific demethylase 5A (E.C.1.14.11.67), Histone H3.1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _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 unit_1 1 $entity_1 A A yes . . . . . . 30809 1 2 unit_2 2 $entity_2 B B yes . . . . . . 30809 1 3 unit_3 3 $entity_ZN C A no . . . . . . 30809 1 4 unit_4 3 $entity_ZN D A no . . . . . . 30809 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 4 disulfide single . 1 . 1 CYS 29 29 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 5 disulfide single . 1 . 1 HIS 34 34 ND1 . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 6 disulfide single . 1 . 1 CYS 37 37 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 7 disulfide single . 1 . 1 CYS 52 52 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 8 disulfide single . 1 . 1 CYS 55 55 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30809 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30809 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GSVNFVDLYVCMFCGRGNNE DKLLLCDGCDDSYHTFCLIP PLPDVPKGDWRCPKCVAEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.14.11.67 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6605.556 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Histone demethylase JARID1A' common 30809 1 'Jumonji/ARID domain-containing protein 1A' common 30809 1 RBBP-2 common 30809 1 'Retinoblastoma-binding protein 2' common 30809 1 '[histone H3]-trimethyl-L-lysine(4) demethylase 5A' common 30809 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 . GLY . 30809 1 2 . SER . 30809 1 3 . VAL . 30809 1 4 . ASN . 30809 1 5 . PHE . 30809 1 6 . VAL . 30809 1 7 . ASP . 30809 1 8 . LEU . 30809 1 9 . TYR . 30809 1 10 . VAL . 30809 1 11 . CYS . 30809 1 12 . MET . 30809 1 13 . PHE . 30809 1 14 . CYS . 30809 1 15 . GLY . 30809 1 16 . ARG . 30809 1 17 . GLY . 30809 1 18 . ASN . 30809 1 19 . ASN . 30809 1 20 . GLU . 30809 1 21 . ASP . 30809 1 22 . LYS . 30809 1 23 . LEU . 30809 1 24 . LEU . 30809 1 25 . LEU . 30809 1 26 . CYS . 30809 1 27 . ASP . 30809 1 28 . GLY . 30809 1 29 . CYS . 30809 1 30 . ASP . 30809 1 31 . ASP . 30809 1 32 . SER . 30809 1 33 . TYR . 30809 1 34 . HIS . 30809 1 35 . THR . 30809 1 36 . PHE . 30809 1 37 . CYS . 30809 1 38 . LEU . 30809 1 39 . ILE . 30809 1 40 . PRO . 30809 1 41 . PRO . 30809 1 42 . LEU . 30809 1 43 . PRO . 30809 1 44 . ASP . 30809 1 45 . VAL . 30809 1 46 . PRO . 30809 1 47 . LYS . 30809 1 48 . GLY . 30809 1 49 . ASP . 30809 1 50 . TRP . 30809 1 51 . ARG . 30809 1 52 . CYS . 30809 1 53 . PRO . 30809 1 54 . LYS . 30809 1 55 . CYS . 30809 1 56 . VAL . 30809 1 57 . ALA . 30809 1 58 . GLU . 30809 1 59 . GLU . 30809 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 . GLY 1 1 30809 1 . SER 2 2 30809 1 . VAL 3 3 30809 1 . ASN 4 4 30809 1 . PHE 5 5 30809 1 . VAL 6 6 30809 1 . ASP 7 7 30809 1 . LEU 8 8 30809 1 . TYR 9 9 30809 1 . VAL 10 10 30809 1 . CYS 11 11 30809 1 . MET 12 12 30809 1 . PHE 13 13 30809 1 . CYS 14 14 30809 1 . GLY 15 15 30809 1 . ARG 16 16 30809 1 . GLY 17 17 30809 1 . ASN 18 18 30809 1 . ASN 19 19 30809 1 . GLU 20 20 30809 1 . ASP 21 21 30809 1 . LYS 22 22 30809 1 . LEU 23 23 30809 1 . LEU 24 24 30809 1 . LEU 25 25 30809 1 . CYS 26 26 30809 1 . ASP 27 27 30809 1 . GLY 28 28 30809 1 . CYS 29 29 30809 1 . ASP 30 30 30809 1 . ASP 31 31 30809 1 . SER 32 32 30809 1 . TYR 33 33 30809 1 . HIS 34 34 30809 1 . THR 35 35 30809 1 . PHE 36 36 30809 1 . CYS 37 37 30809 1 . LEU 38 38 30809 1 . ILE 39 39 30809 1 . PRO 40 40 30809 1 . PRO 41 41 30809 1 . LEU 42 42 30809 1 . PRO 43 43 30809 1 . ASP 44 44 30809 1 . VAL 45 45 30809 1 . PRO 46 46 30809 1 . LYS 47 47 30809 1 . GLY 48 48 30809 1 . ASP 49 49 30809 1 . TRP 50 50 30809 1 . ARG 51 51 30809 1 . CYS 52 52 30809 1 . PRO 53 53 30809 1 . LYS 54 54 30809 1 . CYS 55 55 30809 1 . VAL 56 56 30809 1 . ALA 57 57 30809 1 . GLU 58 58 30809 1 . GLU 59 59 30809 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30809 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTKQTARKS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1150.332 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; H3C1, H3FA, HIST1H3A, H3C2, H3FL, HIST1H3B, H3C3, H3FC HIST1H3C, H3C4, H3FB, HIST1H3D, H3C6, H3FD, HIST1H3E, H3C7, H3FI, HIST1H3F, H3C8, H3FH, HIST1H3G, H3C10, H3FK, HIST1H3H, H3C11, H3FF, HIST1H3I, H3C12, H3FJ, HIST1H3J. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Histone H3/a' common 30809 2 'Histone H3/b' common 30809 2 'Histone H3/c' common 30809 2 'Histone H3/d' common 30809 2 'Histone H3/f' common 30809 2 'Histone H3/h' common 30809 2 'Histone H3/i' common 30809 2 'Histone H3/j' common 30809 2 'Histone H3/k' common 30809 2 'Histone H3/l' common 30809 2 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 . 30809 2 2 . ARG . 30809 2 3 . THR . 30809 2 4 . LYS . 30809 2 5 . GLN . 30809 2 6 . THR . 30809 2 7 . ALA . 30809 2 8 . ARG . 30809 2 9 . LYS . 30809 2 10 . SER . 30809 2 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 30809 2 . ARG 2 2 30809 2 . THR 3 3 30809 2 . LYS 4 4 30809 2 . GLN 5 5 30809 2 . THR 6 6 30809 2 . ALA 7 7 30809 2 . ARG 8 8 30809 2 . LYS 9 9 30809 2 . SER 10 10 30809 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30809 _Entity.ID 3 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30809 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30809 3 ZN 'Three letter code' 30809 3 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 ZN $chem_comp_ZN 30809 3 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 30809 _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_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'KDM5A, JARID1A, RBBP2, RBP2' . 30809 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'H3C1, H3FA, HIST1H3A, H3C2, etc.' . 30809 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 30809 _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_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30809 1 2 2 $entity_2 . 'recombinant technology' 'synthetic construct' . . 32630 . . . . . . . . . . . . 30809 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30809 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30809 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30809 ZN [Zn++] SMILES CACTVS 3.341 30809 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30809 ZN [Zn+2] SMILES ACDLabs 10.04 30809 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30809 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30809 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30809 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30809 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30809 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30809 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 900 uM [U-13C; U-15N] Histone lysine demethylase 5A, KDM5A, 4000 uM Histone H3.1, 50 mM HEPES, 150 mM sodium chloride, 5 mM beta-mercaptoethanol, 0.1 mM ZnCl2, 95% H2O/5% D2O ; _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 'Histone lysine demethylase 5A, KDM5A' '[U-13C; U-15N]' . . 1 $entity_1 . . 900 . . uM . . . . 30809 1 2 'Histone H3.1' 'natural abundance' . . 2 $entity_2 . . 4000 . . uM . . . . 30809 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 30809 1 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30809 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 30809 1 6 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 30809 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30809 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 550 uM [U-13C; U-15N] Histone lysine demethylase 5A, KDM5A, 800 uM Histone H3.1, 50 mM HEPES, 150 mM sodium chloride, 5 mM beta-mercaptoethanol, 0.1 mM ZnCl2, 95% H2O/5% D2O ; _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 'Histone lysine demethylase 5A, KDM5A' '[U-13C; U-15N]' . . 1 $entity_1 . . 550 . . uM . . . . 30809 2 2 'Histone H3.1' 'natural abundance' . . 2 $entity_2 . . 800 . . uM . . . . 30809 2 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 30809 2 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30809 2 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 30809 2 6 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 30809 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30809 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1250 uM [U-13C; U-15N] Histone lysine demethylase 5A, KDM5A, 400 uM Histone H3.1, 50 mM HEPES, 150 mM sodium chloride, 5 mM beta-mercaptoethanol, 0.1 mM ZnCl2, 95% H2O/5% D2O ; _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 'Histone lysine demethylase 5A, KDM5A' '[U-13C; U-15N]' . . 1 $entity_1 . . 1250 . . uM . . . . 30809 3 2 'Histone H3.1' 'natural abundance' . . 2 $entity_2 . . 400 . . uM . . . . 30809 3 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 30809 3 4 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30809 3 5 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 30809 3 6 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 30809 3 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 30809 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 30809 1 pH 7.5 . pH 30809 1 pressure 1 . atm 30809 1 temperature 298 . K 30809 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30809 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30809 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30809 1 'structure calculation' . 30809 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30809 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30809 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30809 2 'peak picking' . 30809 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30809 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30809 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30809 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 30809 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 CBCACONH no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 2 CBCANH no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 3 '3D (H)CCCONH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 4 '3D H(CC)(CO)NH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 6 '2D intra-peptide TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 7 '3D filtered intermolecular NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 8 'C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 9 'N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 10 '3D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 11 '2D intra-peptide NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30809 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30809 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Standard IUPAC chemical shifts were used for 1H, 13C, 15N' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 30809 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30809 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30809 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30809 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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 CBCACONH . . . 30809 1 2 CBCANH . . . 30809 1 3 '3D (H)CCCONH-TOCSY' . . . 30809 1 4 '3D H(CC)(CO)NH-TOCSY' . . . 30809 1 5 '3D HCCH-TOCSY' . . . 30809 1 6 '2D intra-peptide TOCSY' . . . 30809 1 7 '3D filtered intermolecular NOESY' . . . 30809 1 8 'C HSQC' . . . 30809 1 9 'N HSQC' . . . 30809 1 10 '3D NOESY' . . . 30809 1 11 '2D intra-peptide NOESY' . . . 30809 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 SER HA H 1 4.548 0.012 . 1 . . 1287 . A 2 SER HA . 30809 1 2 . 1 . 1 2 2 SER HB2 H 1 3.870 0.007 . 2 . . 1288 . A 2 SER HB2 . 30809 1 3 . 1 . 1 2 2 SER HB3 H 1 3.870 0.007 . 2 . . 1289 . A 2 SER HB3 . 30809 1 4 . 1 . 1 2 2 SER CA C 13 58.400 0.055 . 1 . . 1147 . A 2 SER CA . 30809 1 5 . 1 . 1 2 2 SER CB C 13 64.024 0.066 . 1 . . 1146 . A 2 SER CB . 30809 1 6 . 1 . 1 3 3 VAL H H 1 8.256 0.001 . 1 . . 1058 . A 3 VAL H . 30809 1 7 . 1 . 1 3 3 VAL HA H 1 4.118 0.001 . 1 . . 1290 . A 3 VAL HA . 30809 1 8 . 1 . 1 3 3 VAL HB H 1 2.002 0.011 . 1 . . 1291 . A 3 VAL HB . 30809 1 9 . 1 . 1 3 3 VAL HG11 H 1 0.869 0.005 . 2 . . 1292 . A 3 VAL HG11 . 30809 1 10 . 1 . 1 3 3 VAL HG12 H 1 0.869 0.005 . 2 . . 1292 . A 3 VAL HG12 . 30809 1 11 . 1 . 1 3 3 VAL HG13 H 1 0.869 0.005 . 2 . . 1292 . A 3 VAL HG13 . 30809 1 12 . 1 . 1 3 3 VAL HG21 H 1 0.818 0.007 . 2 . . 1293 . A 3 VAL HG21 . 30809 1 13 . 1 . 1 3 3 VAL HG22 H 1 0.818 0.007 . 2 . . 1293 . A 3 VAL HG22 . 30809 1 14 . 1 . 1 3 3 VAL HG23 H 1 0.818 0.007 . 2 . . 1293 . A 3 VAL HG23 . 30809 1 15 . 1 . 1 3 3 VAL CA C 13 62.325 0.046 . 1 . . 1148 . A 3 VAL CA . 30809 1 16 . 1 . 1 3 3 VAL CB C 13 32.851 0.028 . 1 . . 1149 . A 3 VAL CB . 30809 1 17 . 1 . 1 3 3 VAL CG1 C 13 20.366 0.026 . 2 . . 1294 . A 3 VAL CG1 . 30809 1 18 . 1 . 1 3 3 VAL CG2 C 13 21.076 0.061 . 2 . . 1150 . A 3 VAL CG2 . 30809 1 19 . 1 . 1 3 3 VAL N N 15 121.487 0.004 . 1 . . 1059 . A 3 VAL N . 30809 1 20 . 1 . 1 4 4 ASN H H 1 8.540 0.004 . 1 . . 1066 . A 4 ASN H . 30809 1 21 . 1 . 1 4 4 ASN HA H 1 4.687 0.004 . 1 . . 1295 . A 4 ASN HA . 30809 1 22 . 1 . 1 4 4 ASN HB2 H 1 2.683 0.008 . 2 . . 1296 . A 4 ASN HB2 . 30809 1 23 . 1 . 1 4 4 ASN HB3 H 1 2.761 0.003 . 2 . . 1297 . A 4 ASN HB3 . 30809 1 24 . 1 . 1 4 4 ASN CA C 13 53.006 0.013 . 1 . . 1152 . A 4 ASN CA . 30809 1 25 . 1 . 1 4 4 ASN CB C 13 39.119 0.080 . 1 . . 1151 . A 4 ASN CB . 30809 1 26 . 1 . 1 4 4 ASN N N 15 122.866 0.054 . 1 . . 1067 . A 4 ASN N . 30809 1 27 . 1 . 1 5 5 PHE H H 1 8.168 0.002 . 1 . . 1060 . A 5 PHE H . 30809 1 28 . 1 . 1 5 5 PHE HA H 1 4.459 0.002 . 1 . . 1300 . A 5 PHE HA . 30809 1 29 . 1 . 1 5 5 PHE HB2 H 1 3.039 0.010 . 2 . . 1298 . A 5 PHE HB2 . 30809 1 30 . 1 . 1 5 5 PHE HB3 H 1 3.123 0.004 . 2 . . 1299 . A 5 PHE HB3 . 30809 1 31 . 1 . 1 5 5 PHE HD1 H 1 7.220 0.008 . 1 . . 1573 . A 5 PHE HD1 . 30809 1 32 . 1 . 1 5 5 PHE HD2 H 1 7.220 0.008 . 1 . . 1573 . A 5 PHE HD2 . 30809 1 33 . 1 . 1 5 5 PHE HE1 H 1 7.377 0.009 . 1 . . 1575 . A 5 PHE HE1 . 30809 1 34 . 1 . 1 5 5 PHE HE2 H 1 7.377 0.009 . 1 . . 1575 . A 5 PHE HE2 . 30809 1 35 . 1 . 1 5 5 PHE HZ H 1 7.323 0.005 . 1 . . 1577 . A 5 PHE HZ . 30809 1 36 . 1 . 1 5 5 PHE CA C 13 58.845 0.071 . 1 . . 1154 . A 5 PHE CA . 30809 1 37 . 1 . 1 5 5 PHE CB C 13 39.023 0.058 . 1 . . 1153 . A 5 PHE CB . 30809 1 38 . 1 . 1 5 5 PHE CD1 C 13 131.855 0.012 . 1 . . 1572 . A 5 PHE CD1 . 30809 1 39 . 1 . 1 5 5 PHE CD2 C 13 131.855 0.012 . 1 . . 1572 . A 5 PHE CD2 . 30809 1 40 . 1 . 1 5 5 PHE CE1 C 13 132.000 0.060 . 1 . . 1574 . A 5 PHE CE1 . 30809 1 41 . 1 . 1 5 5 PHE CE2 C 13 132.000 0.060 . 1 . . 1574 . A 5 PHE CE2 . 30809 1 42 . 1 . 1 5 5 PHE CZ C 13 130.225 0.027 . 1 . . 1576 . A 5 PHE CZ . 30809 1 43 . 1 . 1 5 5 PHE N N 15 121.439 0.014 . 1 . . 1061 . A 5 PHE N . 30809 1 44 . 1 . 1 6 6 VAL H H 1 7.911 0.011 . 1 . . 1068 . A 6 VAL H . 30809 1 45 . 1 . 1 6 6 VAL HA H 1 3.626 0.007 . 1 . . 1301 . A 6 VAL HA . 30809 1 46 . 1 . 1 6 6 VAL HB H 1 1.960 0.006 . 1 . . 1302 . A 6 VAL HB . 30809 1 47 . 1 . 1 6 6 VAL HG11 H 1 0.870 0.005 . 2 . . 1303 . A 6 VAL HG11 . 30809 1 48 . 1 . 1 6 6 VAL HG12 H 1 0.870 0.005 . 2 . . 1303 . A 6 VAL HG12 . 30809 1 49 . 1 . 1 6 6 VAL HG13 H 1 0.870 0.005 . 2 . . 1303 . A 6 VAL HG13 . 30809 1 50 . 1 . 1 6 6 VAL HG21 H 1 0.870 0.006 . 2 . . 1304 . A 6 VAL HG21 . 30809 1 51 . 1 . 1 6 6 VAL HG22 H 1 0.870 0.006 . 2 . . 1304 . A 6 VAL HG22 . 30809 1 52 . 1 . 1 6 6 VAL HG23 H 1 0.870 0.006 . 2 . . 1304 . A 6 VAL HG23 . 30809 1 53 . 1 . 1 6 6 VAL CA C 13 63.828 0.063 . 1 . . 1155 . A 6 VAL CA . 30809 1 54 . 1 . 1 6 6 VAL CB C 13 32.073 0.036 . 1 . . 1156 . A 6 VAL CB . 30809 1 55 . 1 . 1 6 6 VAL CG1 C 13 21.982 0.065 . 2 . . 1157 . A 6 VAL CG1 . 30809 1 56 . 1 . 1 6 6 VAL CG2 C 13 21.982 0.065 . 2 . . 1158 . A 6 VAL CG2 . 30809 1 57 . 1 . 1 6 6 VAL N N 15 121.206 0.042 . 1 . . 1069 . A 6 VAL N . 30809 1 58 . 1 . 1 7 7 ASP H H 1 7.789 0.011 . 1 . . 1048 . A 7 ASP H . 30809 1 59 . 1 . 1 7 7 ASP HA H 1 4.324 0.007 . 1 . . 1305 . A 7 ASP HA . 30809 1 60 . 1 . 1 7 7 ASP HB2 H 1 2.551 0.006 . 2 . . 1306 . A 7 ASP HB2 . 30809 1 61 . 1 . 1 7 7 ASP HB3 H 1 2.659 0.008 . 2 . . 1307 . A 7 ASP HB3 . 30809 1 62 . 1 . 1 7 7 ASP CA C 13 55.901 0.066 . 1 . . 1159 . A 7 ASP CA . 30809 1 63 . 1 . 1 7 7 ASP CB C 13 41.010 0.076 . 1 . . 1160 . A 7 ASP CB . 30809 1 64 . 1 . 1 7 7 ASP N N 15 118.775 0.028 . 1 . . 1049 . A 7 ASP N . 30809 1 65 . 1 . 1 8 8 LEU H H 1 7.536 0.010 . 1 . . 1041 . A 8 LEU H . 30809 1 66 . 1 . 1 8 8 LEU HA H 1 4.114 0.004 . 1 . . 1308 . A 8 LEU HA . 30809 1 67 . 1 . 1 8 8 LEU HB2 H 1 1.528 0.009 . 2 . . 1309 . A 8 LEU HB2 . 30809 1 68 . 1 . 1 8 8 LEU HB3 H 1 1.421 0.011 . 2 . . 1310 . A 8 LEU HB3 . 30809 1 69 . 1 . 1 8 8 LEU HG H 1 1.487 0.014 . 1 . . 1311 . A 8 LEU HG . 30809 1 70 . 1 . 1 8 8 LEU HD11 H 1 0.737 0.004 . 2 . . 1312 . A 8 LEU HD11 . 30809 1 71 . 1 . 1 8 8 LEU HD12 H 1 0.737 0.004 . 2 . . 1312 . A 8 LEU HD12 . 30809 1 72 . 1 . 1 8 8 LEU HD13 H 1 0.737 0.004 . 2 . . 1312 . A 8 LEU HD13 . 30809 1 73 . 1 . 1 8 8 LEU HD21 H 1 0.843 0.007 . 2 . . 1313 . A 8 LEU HD21 . 30809 1 74 . 1 . 1 8 8 LEU HD22 H 1 0.843 0.007 . 2 . . 1313 . A 8 LEU HD22 . 30809 1 75 . 1 . 1 8 8 LEU HD23 H 1 0.843 0.007 . 2 . . 1313 . A 8 LEU HD23 . 30809 1 76 . 1 . 1 8 8 LEU CA C 13 55.064 0.014 . 1 . . 1161 . A 8 LEU CA . 30809 1 77 . 1 . 1 8 8 LEU CB C 13 41.753 0.022 . 1 . . 1162 . A 8 LEU CB . 30809 1 78 . 1 . 1 8 8 LEU CG C 13 26.825 0.041 . 1 . . 1163 . A 8 LEU CG . 30809 1 79 . 1 . 1 8 8 LEU CD1 C 13 22.609 0.040 . 2 . . 1165 . A 8 LEU CD1 . 30809 1 80 . 1 . 1 8 8 LEU CD2 C 13 25.092 0.055 . 2 . . 1164 . A 8 LEU CD2 . 30809 1 81 . 1 . 1 8 8 LEU N N 15 117.859 0.049 . 1 . . 1040 . A 8 LEU N . 30809 1 82 . 1 . 1 9 9 TYR H H 1 7.466 0.006 . 1 . . 1043 . A 9 TYR H . 30809 1 83 . 1 . 1 9 9 TYR HA H 1 4.550 0.006 . 1 . . 1314 . A 9 TYR HA . 30809 1 84 . 1 . 1 9 9 TYR HB2 H 1 2.695 0.006 . 2 . . 1315 . A 9 TYR HB2 . 30809 1 85 . 1 . 1 9 9 TYR HB3 H 1 2.814 0.003 . 2 . . 1316 . A 9 TYR HB3 . 30809 1 86 . 1 . 1 9 9 TYR HD1 H 1 7.195 0.012 . 1 . . 1585 . A 9 TYR HD1 . 30809 1 87 . 1 . 1 9 9 TYR HD2 H 1 7.195 0.012 . 1 . . 1585 . A 9 TYR HD2 . 30809 1 88 . 1 . 1 9 9 TYR HE1 H 1 6.846 0.006 . 1 . . 1587 . A 9 TYR HE1 . 30809 1 89 . 1 . 1 9 9 TYR HE2 H 1 6.846 0.006 . 1 . . 1587 . A 9 TYR HE2 . 30809 1 90 . 1 . 1 9 9 TYR CA C 13 58.468 0.035 . 1 . . 1166 . A 9 TYR CA . 30809 1 91 . 1 . 1 9 9 TYR CB C 13 37.539 0.060 . 1 . . 1167 . A 9 TYR CB . 30809 1 92 . 1 . 1 9 9 TYR CD1 C 13 132.797 0.065 . 1 . . 1584 . A 9 TYR CD1 . 30809 1 93 . 1 . 1 9 9 TYR CD2 C 13 132.797 0.065 . 1 . . 1584 . A 9 TYR CD2 . 30809 1 94 . 1 . 1 9 9 TYR CE1 C 13 118.628 0.063 . 1 . . 1586 . A 9 TYR CE1 . 30809 1 95 . 1 . 1 9 9 TYR CE2 C 13 118.628 0.063 . 1 . . 1586 . A 9 TYR CE2 . 30809 1 96 . 1 . 1 9 9 TYR N N 15 118.472 0.054 . 1 . . 1042 . A 9 TYR N . 30809 1 97 . 1 . 1 10 10 VAL H H 1 7.804 0.005 . 1 . . 1044 . A 10 VAL H . 30809 1 98 . 1 . 1 10 10 VAL HA H 1 4.014 0.003 . 1 . . 1317 . A 10 VAL HA . 30809 1 99 . 1 . 1 10 10 VAL HB H 1 1.491 0.014 . 1 . . 1318 . A 10 VAL HB . 30809 1 100 . 1 . 1 10 10 VAL HG11 H 1 0.649 0.012 . 2 . . 1319 . A 10 VAL HG11 . 30809 1 101 . 1 . 1 10 10 VAL HG12 H 1 0.649 0.012 . 2 . . 1319 . A 10 VAL HG12 . 30809 1 102 . 1 . 1 10 10 VAL HG13 H 1 0.649 0.012 . 2 . . 1319 . A 10 VAL HG13 . 30809 1 103 . 1 . 1 10 10 VAL HG21 H 1 0.651 0.010 . 2 . . 1320 . A 10 VAL HG21 . 30809 1 104 . 1 . 1 10 10 VAL HG22 H 1 0.651 0.010 . 2 . . 1320 . A 10 VAL HG22 . 30809 1 105 . 1 . 1 10 10 VAL HG23 H 1 0.651 0.010 . 2 . . 1320 . A 10 VAL HG23 . 30809 1 106 . 1 . 1 10 10 VAL CA C 13 59.520 0.062 . 1 . . 1168 . A 10 VAL CA . 30809 1 107 . 1 . 1 10 10 VAL CB C 13 35.713 0.045 . 1 . . 1169 . A 10 VAL CB . 30809 1 108 . 1 . 1 10 10 VAL CG1 C 13 19.083 0.007 . 2 . . 1171 . A 10 VAL CG1 . 30809 1 109 . 1 . 1 10 10 VAL CG2 C 13 21.354 0.012 . 2 . . 1170 . A 10 VAL CG2 . 30809 1 110 . 1 . 1 10 10 VAL N N 15 118.181 0.032 . 1 . . 1045 . A 10 VAL N . 30809 1 111 . 1 . 1 11 11 CYS H H 1 7.544 0.005 . 1 . . 1071 . A 11 CYS H . 30809 1 112 . 1 . 1 11 11 CYS HA H 1 3.937 0.006 . 1 . . 1321 . A 11 CYS HA . 30809 1 113 . 1 . 1 11 11 CYS HB2 H 1 2.141 0.006 . 2 . . 1322 . A 11 CYS HB2 . 30809 1 114 . 1 . 1 11 11 CYS HB3 H 1 3.584 0.004 . 2 . . 1323 . A 11 CYS HB3 . 30809 1 115 . 1 . 1 11 11 CYS CA C 13 58.684 0.074 . 1 . . 1173 . A 11 CYS CA . 30809 1 116 . 1 . 1 11 11 CYS CB C 13 31.995 0.071 . 1 . . 1172 . A 11 CYS CB . 30809 1 117 . 1 . 1 11 11 CYS N N 15 124.856 0.057 . 1 . . 1070 . A 11 CYS N . 30809 1 118 . 1 . 1 12 12 MET H H 1 8.602 0.004 . 1 . . 1072 . A 12 MET H . 30809 1 119 . 1 . 1 12 12 MET HA H 1 4.210 0.009 . 1 . . 1324 . A 12 MET HA . 30809 1 120 . 1 . 1 12 12 MET HB2 H 1 2.367 0.005 . 2 . . 1325 . A 12 MET HB2 . 30809 1 121 . 1 . 1 12 12 MET HB3 H 1 2.634 0.003 . 2 . . 1326 . A 12 MET HB3 . 30809 1 122 . 1 . 1 12 12 MET HG2 H 1 1.711 0.007 . 2 . . 1327 . A 12 MET HG2 . 30809 1 123 . 1 . 1 12 12 MET HG3 H 1 1.192 0.002 . 2 . . 1328 . A 12 MET HG3 . 30809 1 124 . 1 . 1 12 12 MET HE1 H 1 2.090 0.009 . 1 . . 1329 . A 12 MET HE1 . 30809 1 125 . 1 . 1 12 12 MET HE2 H 1 2.090 0.009 . 1 . . 1329 . A 12 MET HE2 . 30809 1 126 . 1 . 1 12 12 MET HE3 H 1 2.090 0.009 . 1 . . 1329 . A 12 MET HE3 . 30809 1 127 . 1 . 1 12 12 MET CA C 13 56.308 0.054 . 1 . . 1174 . A 12 MET CA . 30809 1 128 . 1 . 1 12 12 MET CB C 13 32.681 0.061 . 1 . . 1175 . A 12 MET CB . 30809 1 129 . 1 . 1 12 12 MET CG C 13 31.399 0.056 . 1 . . 1176 . A 12 MET CG . 30809 1 130 . 1 . 1 12 12 MET CE C 13 16.919 0.059 . 1 . . 1330 . A 12 MET CE . 30809 1 131 . 1 . 1 12 12 MET N N 15 127.866 0.029 . 1 . . 1073 . A 12 MET N . 30809 1 132 . 1 . 1 13 13 PHE H H 1 8.811 0.006 . 1 . . 1074 . A 13 PHE H . 30809 1 133 . 1 . 1 13 13 PHE HA H 1 5.079 0.004 . 1 . . 1331 . A 13 PHE HA . 30809 1 134 . 1 . 1 13 13 PHE HB2 H 1 3.201 0.011 . 2 . . 1332 . A 13 PHE HB2 . 30809 1 135 . 1 . 1 13 13 PHE HB3 H 1 3.430 0.003 . 2 . . 1333 . A 13 PHE HB3 . 30809 1 136 . 1 . 1 13 13 PHE HD1 H 1 7.556 0.009 . 1 . . 1589 . A 13 PHE HD1 . 30809 1 137 . 1 . 1 13 13 PHE HD2 H 1 7.556 0.009 . 1 . . 1589 . A 13 PHE HD2 . 30809 1 138 . 1 . 1 13 13 PHE HE1 H 1 7.552 0.005 . 1 . . 1591 . A 13 PHE HE1 . 30809 1 139 . 1 . 1 13 13 PHE HE2 H 1 7.552 0.005 . 1 . . 1591 . A 13 PHE HE2 . 30809 1 140 . 1 . 1 13 13 PHE HZ H 1 7.468 0.002 . 1 . . 1593 . A 13 PHE HZ . 30809 1 141 . 1 . 1 13 13 PHE CA C 13 58.492 0.034 . 1 . . 1177 . A 13 PHE CA . 30809 1 142 . 1 . 1 13 13 PHE CB C 13 40.651 0.051 . 1 . . 1178 . A 13 PHE CB . 30809 1 143 . 1 . 1 13 13 PHE CD1 C 13 131.511 0.051 . 1 . . 1588 . A 13 PHE CD1 . 30809 1 144 . 1 . 1 13 13 PHE CD2 C 13 131.511 0.051 . 1 . . 1588 . A 13 PHE CD2 . 30809 1 145 . 1 . 1 13 13 PHE CE1 C 13 131.024 0.015 . 1 . . 1590 . A 13 PHE CE1 . 30809 1 146 . 1 . 1 13 13 PHE CE2 C 13 131.024 0.015 . 1 . . 1590 . A 13 PHE CE2 . 30809 1 147 . 1 . 1 13 13 PHE CZ C 13 130.358 0.009 . 1 . . 1592 . A 13 PHE CZ . 30809 1 148 . 1 . 1 13 13 PHE N N 15 119.308 0.056 . 1 . . 1075 . A 13 PHE N . 30809 1 149 . 1 . 1 14 14 CYS H H 1 8.486 0.003 . 1 . . 1077 . A 14 CYS H . 30809 1 150 . 1 . 1 14 14 CYS HA H 1 4.925 0.005 . 1 . . 1334 . A 14 CYS HA . 30809 1 151 . 1 . 1 14 14 CYS HB2 H 1 3.415 0.009 . 2 . . 1335 . A 14 CYS HB2 . 30809 1 152 . 1 . 1 14 14 CYS HB3 H 1 3.412 0.011 . 2 . . 1336 . A 14 CYS HB3 . 30809 1 153 . 1 . 1 14 14 CYS CA C 13 59.276 0.075 . 1 . . 1179 . A 14 CYS CA . 30809 1 154 . 1 . 1 14 14 CYS CB C 13 31.514 0.055 . 1 . . 1180 . A 14 CYS CB . 30809 1 155 . 1 . 1 14 14 CYS N N 15 117.762 0.037 . 1 . . 1076 . A 14 CYS N . 30809 1 156 . 1 . 1 15 15 GLY H H 1 7.992 0.006 . 1 . . 1079 . A 15 GLY H . 30809 1 157 . 1 . 1 15 15 GLY HA2 H 1 3.854 0.007 . 2 . . 1337 . A 15 GLY HA2 . 30809 1 158 . 1 . 1 15 15 GLY HA3 H 1 4.097 0.003 . 2 . . 1338 . A 15 GLY HA3 . 30809 1 159 . 1 . 1 15 15 GLY CA C 13 46.471 0.053 . 1 . . 1181 . A 15 GLY CA . 30809 1 160 . 1 . 1 15 15 GLY N N 15 111.713 0.031 . 1 . . 1078 . A 15 GLY N . 30809 1 161 . 1 . 1 16 16 ARG H H 1 8.534 0.006 . 1 . . 1080 . A 16 ARG H . 30809 1 162 . 1 . 1 16 16 ARG HA H 1 4.812 0.008 . 1 . . 1339 . A 16 ARG HA . 30809 1 163 . 1 . 1 16 16 ARG HB2 H 1 2.274 0.004 . 2 . . 1340 . A 16 ARG HB2 . 30809 1 164 . 1 . 1 16 16 ARG HB3 H 1 2.140 0.005 . 2 . . 1341 . A 16 ARG HB3 . 30809 1 165 . 1 . 1 16 16 ARG HG2 H 1 1.685 0.002 . 2 . . 1342 . A 16 ARG HG2 . 30809 1 166 . 1 . 1 16 16 ARG HG3 H 1 1.876 0.003 . 2 . . 1343 . A 16 ARG HG3 . 30809 1 167 . 1 . 1 16 16 ARG HD2 H 1 3.286 0.003 . 2 . . 1344 . A 16 ARG HD2 . 30809 1 168 . 1 . 1 16 16 ARG HD3 H 1 3.286 0.003 . 2 . . 1345 . A 16 ARG HD3 . 30809 1 169 . 1 . 1 16 16 ARG CA C 13 55.339 0.009 . 1 . . 1182 . A 16 ARG CA . 30809 1 170 . 1 . 1 16 16 ARG CB C 13 32.881 0.048 . 1 . . 1184 . A 16 ARG CB . 30809 1 171 . 1 . 1 16 16 ARG CG C 13 27.582 0.077 . 1 . . 1185 . A 16 ARG CG . 30809 1 172 . 1 . 1 16 16 ARG CD C 13 43.248 0.060 . 1 . . 1183 . A 16 ARG CD . 30809 1 173 . 1 . 1 16 16 ARG N N 15 118.959 0.021 . 1 . . 1081 . A 16 ARG N . 30809 1 174 . 1 . 1 17 17 GLY H H 1 9.125 0.004 . 1 . . 1082 . A 17 GLY H . 30809 1 175 . 1 . 1 17 17 GLY HA2 H 1 3.749 0.006 . 2 . . 1346 . A 17 GLY HA2 . 30809 1 176 . 1 . 1 17 17 GLY HA3 H 1 4.645 0.001 . 2 . . 1347 . A 17 GLY HA3 . 30809 1 177 . 1 . 1 17 17 GLY CA C 13 44.641 0.055 . 1 . . 1186 . A 17 GLY CA . 30809 1 178 . 1 . 1 17 17 GLY N N 15 109.861 0.017 . 1 . . 1083 . A 17 GLY N . 30809 1 179 . 1 . 1 18 18 ASN H H 1 7.658 0.005 . 1 . . 1084 . A 18 ASN H . 30809 1 180 . 1 . 1 18 18 ASN HA H 1 4.901 0.007 . 1 . . 1350 . A 18 ASN HA . 30809 1 181 . 1 . 1 18 18 ASN HB2 H 1 3.037 0.006 . 2 . . 1348 . A 18 ASN HB2 . 30809 1 182 . 1 . 1 18 18 ASN HB3 H 1 3.319 0.004 . 2 . . 1349 . A 18 ASN HB3 . 30809 1 183 . 1 . 1 18 18 ASN CA C 13 51.869 0.010 . 1 . . 1351 . A 18 ASN CA . 30809 1 184 . 1 . 1 18 18 ASN CB C 13 37.192 0.048 . 1 . . 1187 . A 18 ASN CB . 30809 1 185 . 1 . 1 18 18 ASN N N 15 116.716 0.032 . 1 . . 1085 . A 18 ASN N . 30809 1 186 . 1 . 1 19 19 ASN H H 1 9.206 0.012 . 1 . . 1087 . A 19 ASN H . 30809 1 187 . 1 . 1 19 19 ASN HA H 1 4.447 0.002 . 1 . . 1352 . A 19 ASN HA . 30809 1 188 . 1 . 1 19 19 ASN HB2 H 1 2.630 0.006 . 2 . . 1353 . A 19 ASN HB2 . 30809 1 189 . 1 . 1 19 19 ASN HB3 H 1 2.962 0.009 . 2 . . 1354 . A 19 ASN HB3 . 30809 1 190 . 1 . 1 19 19 ASN CA C 13 55.570 0.051 . 1 . . 1188 . A 19 ASN CA . 30809 1 191 . 1 . 1 19 19 ASN CB C 13 38.629 0.075 . 1 . . 1189 . A 19 ASN CB . 30809 1 192 . 1 . 1 19 19 ASN N N 15 117.254 0.024 . 1 . . 1086 . A 19 ASN N . 30809 1 193 . 1 . 1 20 20 GLU H H 1 9.340 0.009 . 1 . . 1088 . A 20 GLU H . 30809 1 194 . 1 . 1 20 20 GLU HA H 1 3.733 0.002 . 1 . . 1355 . A 20 GLU HA . 30809 1 195 . 1 . 1 20 20 GLU HB2 H 1 2.009 0.003 . 2 . . 1356 . A 20 GLU HB2 . 30809 1 196 . 1 . 1 20 20 GLU HB3 H 1 2.009 0.003 . 2 . . 1357 . A 20 GLU HB3 . 30809 1 197 . 1 . 1 20 20 GLU HG2 H 1 2.489 0.004 . 2 . . 1358 . A 20 GLU HG2 . 30809 1 198 . 1 . 1 20 20 GLU HG3 H 1 2.623 0.003 . 2 . . 1359 . A 20 GLU HG3 . 30809 1 199 . 1 . 1 20 20 GLU CA C 13 60.953 0.070 . 1 . . 1190 . A 20 GLU CA . 30809 1 200 . 1 . 1 20 20 GLU CB C 13 29.342 0.039 . 1 . . 1192 . A 20 GLU CB . 30809 1 201 . 1 . 1 20 20 GLU CG C 13 36.239 0.048 . 1 . . 1191 . A 20 GLU CG . 30809 1 202 . 1 . 1 20 20 GLU N N 15 115.519 0.056 . 1 . . 1089 . A 20 GLU N . 30809 1 203 . 1 . 1 21 21 ASP H H 1 9.338 0.009 . 1 . . 1090 . A 21 ASP H . 30809 1 204 . 1 . 1 21 21 ASP HA H 1 4.301 0.004 . 1 . . 1360 . A 21 ASP HA . 30809 1 205 . 1 . 1 21 21 ASP HB2 H 1 2.705 0.007 . 2 . . 1361 . A 21 ASP HB2 . 30809 1 206 . 1 . 1 21 21 ASP HB3 H 1 2.705 0.007 . 2 . . 1362 . A 21 ASP HB3 . 30809 1 207 . 1 . 1 21 21 ASP CA C 13 54.665 0.073 . 1 . . 1193 . A 21 ASP CA . 30809 1 208 . 1 . 1 21 21 ASP CB C 13 38.906 0.063 . 1 . . 1194 . A 21 ASP CB . 30809 1 209 . 1 . 1 21 21 ASP N N 15 115.292 0.048 . 1 . . 1091 . A 21 ASP N . 30809 1 210 . 1 . 1 22 22 LYS H H 1 7.931 0.008 . 1 . . 1053 . A 22 LYS H . 30809 1 211 . 1 . 1 22 22 LYS HA H 1 4.412 0.002 . 1 . . 1363 . A 22 LYS HA . 30809 1 212 . 1 . 1 22 22 LYS HB2 H 1 1.594 0.010 . 2 . . 1364 . A 22 LYS HB2 . 30809 1 213 . 1 . 1 22 22 LYS HB3 H 1 2.985 0.006 . 2 . . 1567 . A 22 LYS HB3 . 30809 1 214 . 1 . 1 22 22 LYS HG2 H 1 1.355 0.006 . 2 . . 1365 . A 22 LYS HG2 . 30809 1 215 . 1 . 1 22 22 LYS HG3 H 1 1.540 0.015 . 2 . . 1366 . A 22 LYS HG3 . 30809 1 216 . 1 . 1 22 22 LYS HD2 H 1 1.680 0.012 . 2 . . 1367 . A 22 LYS HD2 . 30809 1 217 . 1 . 1 22 22 LYS HD3 H 1 1.814 0.009 . 2 . . 1368 . A 22 LYS HD3 . 30809 1 218 . 1 . 1 22 22 LYS HE2 H 1 3.050 0.007 . 1 . . 1369 . A 22 LYS HE2 . 30809 1 219 . 1 . 1 22 22 LYS HE3 H 1 3.050 0.007 . 1 . . 1370 . A 22 LYS HE3 . 30809 1 220 . 1 . 1 22 22 LYS CA C 13 54.403 0.070 . 1 . . 1195 . A 22 LYS CA . 30809 1 221 . 1 . 1 22 22 LYS CB C 13 33.787 0.056 . 1 . . 1197 . A 22 LYS CB . 30809 1 222 . 1 . 1 22 22 LYS CG C 13 25.211 0.077 . 1 . . 1199 . A 22 LYS CG . 30809 1 223 . 1 . 1 22 22 LYS CD C 13 28.950 0.061 . 1 . . 1198 . A 22 LYS CD . 30809 1 224 . 1 . 1 22 22 LYS CE C 13 42.483 0.079 . 1 . . 1196 . A 22 LYS CE . 30809 1 225 . 1 . 1 22 22 LYS N N 15 117.786 0.049 . 1 . . 1052 . A 22 LYS N . 30809 1 226 . 1 . 1 23 23 LEU H H 1 7.172 0.007 . 1 . . 1093 . A 23 LEU H . 30809 1 227 . 1 . 1 23 23 LEU HA H 1 4.116 0.009 . 1 . . 1371 . A 23 LEU HA . 30809 1 228 . 1 . 1 23 23 LEU HB2 H 1 1.062 0.006 . 2 . . 1372 . A 23 LEU HB2 . 30809 1 229 . 1 . 1 23 23 LEU HB3 H 1 2.013 0.002 . 2 . . 1373 . A 23 LEU HB3 . 30809 1 230 . 1 . 1 23 23 LEU HG H 1 1.071 0.007 . 1 . . 1374 . A 23 LEU HG . 30809 1 231 . 1 . 1 23 23 LEU HD11 H 1 -0.020 0.006 . 2 . . 1375 . A 23 LEU HD11 . 30809 1 232 . 1 . 1 23 23 LEU HD12 H 1 -0.020 0.006 . 2 . . 1375 . A 23 LEU HD12 . 30809 1 233 . 1 . 1 23 23 LEU HD13 H 1 -0.020 0.006 . 2 . . 1375 . A 23 LEU HD13 . 30809 1 234 . 1 . 1 23 23 LEU HD21 H 1 0.587 0.005 . 2 . . 1389 . A 23 LEU HD21 . 30809 1 235 . 1 . 1 23 23 LEU HD22 H 1 0.587 0.005 . 2 . . 1389 . A 23 LEU HD22 . 30809 1 236 . 1 . 1 23 23 LEU HD23 H 1 0.587 0.005 . 2 . . 1389 . A 23 LEU HD23 . 30809 1 237 . 1 . 1 23 23 LEU CA C 13 54.174 0.062 . 1 . . 1200 . A 23 LEU CA . 30809 1 238 . 1 . 1 23 23 LEU CB C 13 41.279 0.047 . 1 . . 1201 . A 23 LEU CB . 30809 1 239 . 1 . 1 23 23 LEU CG C 13 26.548 0.079 . 1 . . 1202 . A 23 LEU CG . 30809 1 240 . 1 . 1 23 23 LEU CD1 C 13 22.817 0.069 . 2 . . 1203 . A 23 LEU CD1 . 30809 1 241 . 1 . 1 23 23 LEU CD2 C 13 26.632 0.020 . 2 . . 1388 . A 23 LEU CD2 . 30809 1 242 . 1 . 1 23 23 LEU N N 15 123.994 0.041 . 1 . . 1092 . A 23 LEU N . 30809 1 243 . 1 . 1 24 24 LEU H H 1 8.127 0.005 . 1 . . 1095 . A 24 LEU H . 30809 1 244 . 1 . 1 24 24 LEU HA H 1 4.169 0.007 . 1 . . 1376 . A 24 LEU HA . 30809 1 245 . 1 . 1 24 24 LEU HB2 H 1 1.232 0.011 . 2 . . 1377 . A 24 LEU HB2 . 30809 1 246 . 1 . 1 24 24 LEU HB3 H 1 0.467 0.005 . 2 . . 1378 . A 24 LEU HB3 . 30809 1 247 . 1 . 1 24 24 LEU HG H 1 1.280 0.008 . 1 . . 1390 . A 24 LEU HG . 30809 1 248 . 1 . 1 24 24 LEU HD11 H 1 -0.636 0.007 . 2 . . 1380 . A 24 LEU HD11 . 30809 1 249 . 1 . 1 24 24 LEU HD12 H 1 -0.636 0.007 . 2 . . 1380 . A 24 LEU HD12 . 30809 1 250 . 1 . 1 24 24 LEU HD13 H 1 -0.636 0.007 . 2 . . 1380 . A 24 LEU HD13 . 30809 1 251 . 1 . 1 24 24 LEU HD21 H 1 0.334 0.006 . 2 . . 1391 . A 24 LEU HD21 . 30809 1 252 . 1 . 1 24 24 LEU HD22 H 1 0.334 0.006 . 2 . . 1391 . A 24 LEU HD22 . 30809 1 253 . 1 . 1 24 24 LEU HD23 H 1 0.334 0.006 . 2 . . 1391 . A 24 LEU HD23 . 30809 1 254 . 1 . 1 24 24 LEU CA C 13 54.619 0.029 . 1 . . 1204 . A 24 LEU CA . 30809 1 255 . 1 . 1 24 24 LEU CB C 13 43.316 0.076 . 1 . . 1205 . A 24 LEU CB . 30809 1 256 . 1 . 1 24 24 LEU CG C 13 25.545 0.058 . 1 . . 1379 . A 24 LEU CG . 30809 1 257 . 1 . 1 24 24 LEU CD1 C 13 24.753 0.066 . 2 . . 1206 . A 24 LEU CD1 . 30809 1 258 . 1 . 1 24 24 LEU CD2 C 13 24.825 0.074 . 2 . . 1207 . A 24 LEU CD2 . 30809 1 259 . 1 . 1 24 24 LEU N N 15 125.793 0.048 . 1 . . 1094 . A 24 LEU N . 30809 1 260 . 1 . 1 25 25 LEU H H 1 7.732 0.004 . 1 . . 1046 . A 25 LEU H . 30809 1 261 . 1 . 1 25 25 LEU HA H 1 4.573 0.006 . 1 . . 1381 . A 25 LEU HA . 30809 1 262 . 1 . 1 25 25 LEU HB2 H 1 1.197 0.006 . 2 . . 1382 . A 25 LEU HB2 . 30809 1 263 . 1 . 1 25 25 LEU HB3 H 1 1.377 0.003 . 2 . . 1383 . A 25 LEU HB3 . 30809 1 264 . 1 . 1 25 25 LEU HG H 1 1.058 0.004 . 1 . . 1384 . A 25 LEU HG . 30809 1 265 . 1 . 1 25 25 LEU HD11 H 1 -0.023 0.005 . 2 . . 1386 . A 25 LEU HD11 . 30809 1 266 . 1 . 1 25 25 LEU HD12 H 1 -0.023 0.005 . 2 . . 1386 . A 25 LEU HD12 . 30809 1 267 . 1 . 1 25 25 LEU HD13 H 1 -0.023 0.005 . 2 . . 1386 . A 25 LEU HD13 . 30809 1 268 . 1 . 1 25 25 LEU HD21 H 1 0.341 0.004 . 2 . . 1387 . A 25 LEU HD21 . 30809 1 269 . 1 . 1 25 25 LEU HD22 H 1 0.341 0.004 . 2 . . 1387 . A 25 LEU HD22 . 30809 1 270 . 1 . 1 25 25 LEU HD23 H 1 0.341 0.004 . 2 . . 1387 . A 25 LEU HD23 . 30809 1 271 . 1 . 1 25 25 LEU CA C 13 52.764 0.010 . 1 . . 1208 . A 25 LEU CA . 30809 1 272 . 1 . 1 25 25 LEU CB C 13 41.295 0.033 . 1 . . 1209 . A 25 LEU CB . 30809 1 273 . 1 . 1 25 25 LEU CG C 13 26.987 0.051 . 1 . . 1210 . A 25 LEU CG . 30809 1 274 . 1 . 1 25 25 LEU CD1 C 13 22.417 0.033 . 2 . . 1385 . A 25 LEU CD1 . 30809 1 275 . 1 . 1 25 25 LEU CD2 C 13 25.699 0.043 . 2 . . 1211 . A 25 LEU CD2 . 30809 1 276 . 1 . 1 25 25 LEU N N 15 118.564 0.037 . 1 . . 1047 . A 25 LEU N . 30809 1 277 . 1 . 1 26 26 CYS H H 1 8.973 0.005 . 1 . . 1096 . A 26 CYS H . 30809 1 278 . 1 . 1 26 26 CYS HA H 1 4.595 0.008 . 1 . . 1392 . A 26 CYS HA . 30809 1 279 . 1 . 1 26 26 CYS HB2 H 1 2.931 0.014 . 2 . . 1393 . A 26 CYS HB2 . 30809 1 280 . 1 . 1 26 26 CYS HB3 H 1 3.490 0.006 . 2 . . 1394 . A 26 CYS HB3 . 30809 1 281 . 1 . 1 26 26 CYS CA C 13 60.964 0.008 . 1 . . 1212 . A 26 CYS CA . 30809 1 282 . 1 . 1 26 26 CYS CB C 13 30.802 0.073 . 1 . . 1213 . A 26 CYS CB . 30809 1 283 . 1 . 1 26 26 CYS N N 15 125.362 0.058 . 1 . . 1097 . A 26 CYS N . 30809 1 284 . 1 . 1 27 27 ASP H H 1 9.466 0.004 . 1 . . 1099 . A 27 ASP H . 30809 1 285 . 1 . 1 27 27 ASP HA H 1 4.757 0.010 . 1 . . 1395 . A 27 ASP HA . 30809 1 286 . 1 . 1 27 27 ASP HB2 H 1 2.851 0.005 . 2 . . 1396 . A 27 ASP HB2 . 30809 1 287 . 1 . 1 27 27 ASP HB3 H 1 2.493 0.006 . 2 . . 1397 . A 27 ASP HB3 . 30809 1 288 . 1 . 1 27 27 ASP CA C 13 57.947 0.064 . 1 . . 1214 . A 27 ASP CA . 30809 1 289 . 1 . 1 27 27 ASP CB C 13 41.416 0.059 . 1 . . 1215 . A 27 ASP CB . 30809 1 290 . 1 . 1 27 27 ASP N N 15 129.518 0.037 . 1 . . 1098 . A 27 ASP N . 30809 1 291 . 1 . 1 28 28 GLY H H 1 10.302 0.003 . 1 . . 1101 . A 28 GLY H . 30809 1 292 . 1 . 1 28 28 GLY HA2 H 1 4.108 0.008 . 2 . . 1398 . A 28 GLY HA2 . 30809 1 293 . 1 . 1 28 28 GLY HA3 H 1 4.255 0.007 . 2 . . 1399 . A 28 GLY HA3 . 30809 1 294 . 1 . 1 28 28 GLY CA C 13 46.098 0.078 . 1 . . 1216 . A 28 GLY CA . 30809 1 295 . 1 . 1 28 28 GLY N N 15 114.914 0.028 . 1 . . 1100 . A 28 GLY N . 30809 1 296 . 1 . 1 29 29 CYS H H 1 8.296 0.008 . 1 . . 1064 . A 29 CYS H . 30809 1 297 . 1 . 1 29 29 CYS HA H 1 4.909 0.003 . 1 . . 1402 . A 29 CYS HA . 30809 1 298 . 1 . 1 29 29 CYS HB2 H 1 2.467 0.003 . 2 . . 1400 . A 29 CYS HB2 . 30809 1 299 . 1 . 1 29 29 CYS HB3 H 1 3.159 0.004 . 2 . . 1401 . A 29 CYS HB3 . 30809 1 300 . 1 . 1 29 29 CYS CA C 13 59.156 0.045 . 1 . . 1217 . A 29 CYS CA . 30809 1 301 . 1 . 1 29 29 CYS CB C 13 33.363 0.027 . 1 . . 1218 . A 29 CYS CB . 30809 1 302 . 1 . 1 29 29 CYS N N 15 122.142 0.041 . 1 . . 1065 . A 29 CYS N . 30809 1 303 . 1 . 1 30 30 ASP H H 1 8.302 0.006 . 1 . . 1062 . A 30 ASP H . 30809 1 304 . 1 . 1 30 30 ASP HA H 1 4.986 0.003 . 1 . . 1404 . A 30 ASP HA . 30809 1 305 . 1 . 1 30 30 ASP HB2 H 1 2.679 0.013 . 2 . . 1405 . A 30 ASP HB2 . 30809 1 306 . 1 . 1 30 30 ASP HB3 H 1 3.175 0.008 . 2 . . 1406 . A 30 ASP HB3 . 30809 1 307 . 1 . 1 30 30 ASP CA C 13 56.683 0.022 . 1 . . 1403 . A 30 ASP CA . 30809 1 308 . 1 . 1 30 30 ASP CB C 13 42.427 0.035 . 1 . . 1219 . A 30 ASP CB . 30809 1 309 . 1 . 1 30 30 ASP N N 15 121.778 0.047 . 1 . . 1063 . A 30 ASP N . 30809 1 310 . 1 . 1 31 31 ASP H H 1 9.057 0.006 . 1 . . 1102 . A 31 ASP H . 30809 1 311 . 1 . 1 31 31 ASP HA H 1 4.829 0.005 . 1 . . 1407 . A 31 ASP HA . 30809 1 312 . 1 . 1 31 31 ASP HB2 H 1 3.091 0.011 . 2 . . 1408 . A 31 ASP HB2 . 30809 1 313 . 1 . 1 31 31 ASP HB3 H 1 2.725 0.005 . 2 . . 1409 . A 31 ASP HB3 . 30809 1 314 . 1 . 1 31 31 ASP CA C 13 56.129 0.008 . 1 . . 1220 . A 31 ASP CA . 30809 1 315 . 1 . 1 31 31 ASP CB C 13 42.147 0.074 . 1 . . 1221 . A 31 ASP CB . 30809 1 316 . 1 . 1 31 31 ASP N N 15 122.539 0.016 . 1 . . 1103 . A 31 ASP N . 30809 1 317 . 1 . 1 32 32 SER H H 1 7.958 0.006 . 1 . . 1105 . A 32 SER H . 30809 1 318 . 1 . 1 32 32 SER HA H 1 6.009 0.005 . 1 . . 1410 . A 32 SER HA . 30809 1 319 . 1 . 1 32 32 SER HB2 H 1 3.379 0.007 . 2 . . 1411 . A 32 SER HB2 . 30809 1 320 . 1 . 1 32 32 SER HB3 H 1 3.379 0.006 . 2 . . 1412 . A 32 SER HB3 . 30809 1 321 . 1 . 1 32 32 SER CA C 13 56.241 0.065 . 1 . . 1223 . A 32 SER CA . 30809 1 322 . 1 . 1 32 32 SER CB C 13 66.723 0.074 . 1 . . 1222 . A 32 SER CB . 30809 1 323 . 1 . 1 32 32 SER N N 15 112.624 0.029 . 1 . . 1104 . A 32 SER N . 30809 1 324 . 1 . 1 33 33 TYR H H 1 8.643 0.009 . 1 . . 1107 . A 33 TYR H . 30809 1 325 . 1 . 1 33 33 TYR HA H 1 5.419 0.003 . 1 . . 1413 . A 33 TYR HA . 30809 1 326 . 1 . 1 33 33 TYR HB2 H 1 2.664 0.008 . 2 . . 1414 . A 33 TYR HB2 . 30809 1 327 . 1 . 1 33 33 TYR HB3 H 1 2.666 0.010 . 2 . . 1415 . A 33 TYR HB3 . 30809 1 328 . 1 . 1 33 33 TYR HD1 H 1 6.943 0.008 . 1 . . 1595 . A 33 TYR HD1 . 30809 1 329 . 1 . 1 33 33 TYR HD2 H 1 6.943 0.008 . 1 . . 1595 . A 33 TYR HD2 . 30809 1 330 . 1 . 1 33 33 TYR HE1 H 1 6.546 0.008 . 1 . . 1597 . A 33 TYR HE1 . 30809 1 331 . 1 . 1 33 33 TYR HE2 H 1 6.546 0.008 . 1 . . 1597 . A 33 TYR HE2 . 30809 1 332 . 1 . 1 33 33 TYR CA C 13 56.559 0.073 . 1 . . 1224 . A 33 TYR CA . 30809 1 333 . 1 . 1 33 33 TYR CB C 13 44.490 0.040 . 1 . . 1225 . A 33 TYR CB . 30809 1 334 . 1 . 1 33 33 TYR CD1 C 13 133.538 0.069 . 1 . . 1594 . A 33 TYR CD1 . 30809 1 335 . 1 . 1 33 33 TYR CD2 C 13 133.538 0.069 . 1 . . 1594 . A 33 TYR CD2 . 30809 1 336 . 1 . 1 33 33 TYR CE1 C 13 117.776 0.045 . 1 . . 1596 . A 33 TYR CE1 . 30809 1 337 . 1 . 1 33 33 TYR CE2 C 13 117.776 0.045 . 1 . . 1596 . A 33 TYR CE2 . 30809 1 338 . 1 . 1 33 33 TYR N N 15 119.774 0.051 . 1 . . 1106 . A 33 TYR N . 30809 1 339 . 1 . 1 34 34 HIS H H 1 8.966 0.006 . 1 . . 1109 . A 34 HIS H . 30809 1 340 . 1 . 1 34 34 HIS HA H 1 5.197 0.004 . 1 . . 1416 . A 34 HIS HA . 30809 1 341 . 1 . 1 34 34 HIS HB2 H 1 3.161 0.012 . 2 . . 1417 . A 34 HIS HB2 . 30809 1 342 . 1 . 1 34 34 HIS HB3 H 1 1.294 0.006 . 2 . . 1418 . A 34 HIS HB3 . 30809 1 343 . 1 . 1 34 34 HIS HD2 H 1 6.671 0.005 . 1 . . 1601 . A 34 HIS HD2 . 30809 1 344 . 1 . 1 34 34 HIS HE1 H 1 7.541 0.006 . 1 . . 1599 . A 34 HIS HE1 . 30809 1 345 . 1 . 1 34 34 HIS CA C 13 58.295 0.074 . 1 . . 1226 . A 34 HIS CA . 30809 1 346 . 1 . 1 34 34 HIS CB C 13 30.238 0.075 . 1 . . 1227 . A 34 HIS CB . 30809 1 347 . 1 . 1 34 34 HIS CD2 C 13 117.961 0.076 . 1 . . 1600 . A 34 HIS CD2 . 30809 1 348 . 1 . 1 34 34 HIS CE1 C 13 139.156 0.066 . 1 . . 1598 . A 34 HIS CE1 . 30809 1 349 . 1 . 1 34 34 HIS N N 15 122.137 0.025 . 1 . . 1108 . A 34 HIS N . 30809 1 350 . 1 . 1 35 35 THR H H 1 8.738 0.006 . 1 . . 1111 . A 35 THR H . 30809 1 351 . 1 . 1 35 35 THR HA H 1 3.624 0.004 . 1 . . 1419 . A 35 THR HA . 30809 1 352 . 1 . 1 35 35 THR HB H 1 4.409 0.011 . 1 . . 1420 . A 35 THR HB . 30809 1 353 . 1 . 1 35 35 THR HG21 H 1 1.074 0.007 . 1 . . 1421 . A 35 THR HG21 . 30809 1 354 . 1 . 1 35 35 THR HG22 H 1 1.074 0.007 . 1 . . 1421 . A 35 THR HG22 . 30809 1 355 . 1 . 1 35 35 THR HG23 H 1 1.074 0.007 . 1 . . 1421 . A 35 THR HG23 . 30809 1 356 . 1 . 1 35 35 THR CA C 13 64.941 0.055 . 1 . . 1229 . A 35 THR CA . 30809 1 357 . 1 . 1 35 35 THR CB C 13 65.836 0.010 . 1 . . 1228 . A 35 THR CB . 30809 1 358 . 1 . 1 35 35 THR CG2 C 13 23.403 0.068 . 1 . . 1230 . A 35 THR CG2 . 30809 1 359 . 1 . 1 35 35 THR N N 15 112.898 0.023 . 1 . . 1110 . A 35 THR N . 30809 1 360 . 1 . 1 36 36 PHE H H 1 6.553 0.009 . 1 . . 1113 . A 36 PHE H . 30809 1 361 . 1 . 1 36 36 PHE HA H 1 4.726 0.009 . 1 . . 1422 . A 36 PHE HA . 30809 1 362 . 1 . 1 36 36 PHE HB2 H 1 3.002 0.002 . 2 . . 1423 . A 36 PHE HB2 . 30809 1 363 . 1 . 1 36 36 PHE HB3 H 1 3.575 0.003 . 2 . . 1424 . A 36 PHE HB3 . 30809 1 364 . 1 . 1 36 36 PHE HD1 H 1 7.267 0.005 . 1 . . 1579 . A 36 PHE HD1 . 30809 1 365 . 1 . 1 36 36 PHE HD2 H 1 7.267 0.005 . 1 . . 1579 . A 36 PHE HD2 . 30809 1 366 . 1 . 1 36 36 PHE HE1 H 1 7.006 0.007 . 1 . . 1581 . A 36 PHE HE1 . 30809 1 367 . 1 . 1 36 36 PHE HE2 H 1 7.006 0.007 . 1 . . 1581 . A 36 PHE HE2 . 30809 1 368 . 1 . 1 36 36 PHE HZ H 1 6.399 0.008 . 1 . . 1583 . A 36 PHE HZ . 30809 1 369 . 1 . 1 36 36 PHE CA C 13 56.232 0.033 . 1 . . 1231 . A 36 PHE CA . 30809 1 370 . 1 . 1 36 36 PHE CB C 13 37.562 0.043 . 1 . . 1232 . A 36 PHE CB . 30809 1 371 . 1 . 1 36 36 PHE CD1 C 13 133.267 0.069 . 1 . . 1578 . A 36 PHE CD1 . 30809 1 372 . 1 . 1 36 36 PHE CD2 C 13 133.267 0.069 . 1 . . 1578 . A 36 PHE CD2 . 30809 1 373 . 1 . 1 36 36 PHE CE1 C 13 131.996 0.069 . 1 . . 1580 . A 36 PHE CE1 . 30809 1 374 . 1 . 1 36 36 PHE CE2 C 13 131.996 0.069 . 1 . . 1580 . A 36 PHE CE2 . 30809 1 375 . 1 . 1 36 36 PHE CZ C 13 130.195 0.078 . 1 . . 1582 . A 36 PHE CZ . 30809 1 376 . 1 . 1 36 36 PHE N N 15 111.337 0.049 . 1 . . 1112 . A 36 PHE N . 30809 1 377 . 1 . 1 37 37 CYS H H 1 7.545 0.008 . 1 . . 1115 . A 37 CYS H . 30809 1 378 . 1 . 1 37 37 CYS HA H 1 4.432 0.005 . 1 . . 1427 . A 37 CYS HA . 30809 1 379 . 1 . 1 37 37 CYS HB2 H 1 2.908 0.008 . 2 . . 1425 . A 37 CYS HB2 . 30809 1 380 . 1 . 1 37 37 CYS HB3 H 1 3.500 0.005 . 2 . . 1426 . A 37 CYS HB3 . 30809 1 381 . 1 . 1 37 37 CYS CA C 13 61.703 0.066 . 1 . . 1233 . A 37 CYS CA . 30809 1 382 . 1 . 1 37 37 CYS CB C 13 31.538 0.065 . 1 . . 1234 . A 37 CYS CB . 30809 1 383 . 1 . 1 37 37 CYS N N 15 123.486 0.037 . 1 . . 1114 . A 37 CYS N . 30809 1 384 . 1 . 1 38 38 LEU H H 1 6.528 0.009 . 1 . . 1117 . A 38 LEU H . 30809 1 385 . 1 . 1 38 38 LEU HA H 1 4.179 0.003 . 1 . . 1428 . A 38 LEU HA . 30809 1 386 . 1 . 1 38 38 LEU HB2 H 1 1.490 0.009 . 2 . . 1429 . A 38 LEU HB2 . 30809 1 387 . 1 . 1 38 38 LEU HB3 H 1 1.783 0.006 . 2 . . 1430 . A 38 LEU HB3 . 30809 1 388 . 1 . 1 38 38 LEU HG H 1 1.881 0.010 . 1 . . 1431 . A 38 LEU HG . 30809 1 389 . 1 . 1 38 38 LEU HD11 H 1 0.925 0.010 . 2 . . 1433 . A 38 LEU HD11 . 30809 1 390 . 1 . 1 38 38 LEU HD12 H 1 0.925 0.010 . 2 . . 1433 . A 38 LEU HD12 . 30809 1 391 . 1 . 1 38 38 LEU HD13 H 1 0.925 0.010 . 2 . . 1433 . A 38 LEU HD13 . 30809 1 392 . 1 . 1 38 38 LEU HD21 H 1 0.796 0.006 . 2 . . 1434 . A 38 LEU HD21 . 30809 1 393 . 1 . 1 38 38 LEU HD22 H 1 0.796 0.006 . 2 . . 1434 . A 38 LEU HD22 . 30809 1 394 . 1 . 1 38 38 LEU HD23 H 1 0.796 0.006 . 2 . . 1434 . A 38 LEU HD23 . 30809 1 395 . 1 . 1 38 38 LEU CA C 13 55.305 0.059 . 1 . . 1235 . A 38 LEU CA . 30809 1 396 . 1 . 1 38 38 LEU CB C 13 44.440 0.034 . 1 . . 1236 . A 38 LEU CB . 30809 1 397 . 1 . 1 38 38 LEU CG C 13 27.131 0.052 . 1 . . 1237 . A 38 LEU CG . 30809 1 398 . 1 . 1 38 38 LEU CD1 C 13 27.093 0.010 . 2 . . 1432 . A 38 LEU CD1 . 30809 1 399 . 1 . 1 38 38 LEU CD2 C 13 23.304 0.010 . 2 . . 1238 . A 38 LEU CD2 . 30809 1 400 . 1 . 1 38 38 LEU N N 15 120.015 0.027 . 1 . . 1116 . A 38 LEU N . 30809 1 401 . 1 . 1 39 39 ILE H H 1 8.324 0.004 . 1 . . 1119 . A 39 ILE H . 30809 1 402 . 1 . 1 39 39 ILE HA H 1 4.270 0.002 . 1 . . 1522 . A 39 ILE HA . 30809 1 403 . 1 . 1 39 39 ILE HB H 1 1.756 0.003 . 1 . . 1523 . A 39 ILE HB . 30809 1 404 . 1 . 1 39 39 ILE HG12 H 1 1.415 0.004 . 2 . . 1516 . A 39 ILE HG12 . 30809 1 405 . 1 . 1 39 39 ILE HG13 H 1 0.894 0.014 . 2 . . 1517 . A 39 ILE HG13 . 30809 1 406 . 1 . 1 39 39 ILE HG21 H 1 0.821 0.006 . 1 . . 1519 . A 39 ILE HG21 . 30809 1 407 . 1 . 1 39 39 ILE HG22 H 1 0.821 0.006 . 1 . . 1519 . A 39 ILE HG22 . 30809 1 408 . 1 . 1 39 39 ILE HG23 H 1 0.821 0.006 . 1 . . 1519 . A 39 ILE HG23 . 30809 1 409 . 1 . 1 39 39 ILE HD11 H 1 0.789 0.013 . 1 . . 1521 . A 39 ILE HD11 . 30809 1 410 . 1 . 1 39 39 ILE HD12 H 1 0.789 0.013 . 1 . . 1521 . A 39 ILE HD12 . 30809 1 411 . 1 . 1 39 39 ILE HD13 H 1 0.789 0.013 . 1 . . 1521 . A 39 ILE HD13 . 30809 1 412 . 1 . 1 39 39 ILE CA C 13 57.889 0.035 . 1 . . 1514 . A 39 ILE CA . 30809 1 413 . 1 . 1 39 39 ILE CB C 13 39.972 0.017 . 1 . . 1513 . A 39 ILE CB . 30809 1 414 . 1 . 1 39 39 ILE CG1 C 13 26.909 0.062 . 1 . . 1515 . A 39 ILE CG1 . 30809 1 415 . 1 . 1 39 39 ILE CG2 C 13 17.292 0.036 . 1 . . 1518 . A 39 ILE CG2 . 30809 1 416 . 1 . 1 39 39 ILE CD1 C 13 13.355 0.068 . 1 . . 1520 . A 39 ILE CD1 . 30809 1 417 . 1 . 1 39 39 ILE N N 15 118.593 0.011 . 1 . . 1118 . A 39 ILE N . 30809 1 418 . 1 . 1 40 40 PRO HA H 1 5.046 0.006 . 1 . . 1557 . A 40 PRO HA . 30809 1 419 . 1 . 1 40 40 PRO HB2 H 1 2.075 0.006 . 2 . . 1559 . A 40 PRO HB2 . 30809 1 420 . 1 . 1 40 40 PRO HB3 H 1 2.456 0.005 . 2 . . 1560 . A 40 PRO HB3 . 30809 1 421 . 1 . 1 40 40 PRO HG2 H 1 1.913 0.006 . 2 . . 1562 . A 40 PRO HG2 . 30809 1 422 . 1 . 1 40 40 PRO HG3 H 1 1.972 0.008 . 2 . . 1563 . A 40 PRO HG3 . 30809 1 423 . 1 . 1 40 40 PRO HD2 H 1 3.527 0.004 . 2 . . 1565 . A 40 PRO HD2 . 30809 1 424 . 1 . 1 40 40 PRO HD3 H 1 3.687 0.006 . 2 . . 1566 . A 40 PRO HD3 . 30809 1 425 . 1 . 1 40 40 PRO CA C 13 62.129 0.071 . 1 . . 1556 . A 40 PRO CA . 30809 1 426 . 1 . 1 40 40 PRO CB C 13 33.138 0.049 . 1 . . 1558 . A 40 PRO CB . 30809 1 427 . 1 . 1 40 40 PRO CG C 13 24.798 0.022 . 1 . . 1561 . A 40 PRO CG . 30809 1 428 . 1 . 1 40 40 PRO CD C 13 50.036 0.036 . 1 . . 1564 . A 40 PRO CD . 30809 1 429 . 1 . 1 41 41 PRO HA H 1 4.346 0.002 . 1 . . 1435 . A 41 PRO HA . 30809 1 430 . 1 . 1 41 41 PRO HB2 H 1 2.012 0.005 . 2 . . 1438 . A 41 PRO HB2 . 30809 1 431 . 1 . 1 41 41 PRO HB3 H 1 2.267 0.004 . 2 . . 1439 . A 41 PRO HB3 . 30809 1 432 . 1 . 1 41 41 PRO HG2 H 1 2.095 0.006 . 2 . . 1440 . A 41 PRO HG2 . 30809 1 433 . 1 . 1 41 41 PRO HG3 H 1 2.095 0.006 . 2 . . 1441 . A 41 PRO HG3 . 30809 1 434 . 1 . 1 41 41 PRO HD2 H 1 3.845 0.011 . 2 . . 1436 . A 41 PRO HD2 . 30809 1 435 . 1 . 1 41 41 PRO HD3 H 1 3.924 0.002 . 2 . . 1437 . A 41 PRO HD3 . 30809 1 436 . 1 . 1 41 41 PRO CA C 13 63.963 0.033 . 1 . . 1239 . A 41 PRO CA . 30809 1 437 . 1 . 1 41 41 PRO CB C 13 31.952 0.079 . 1 . . 1241 . A 41 PRO CB . 30809 1 438 . 1 . 1 41 41 PRO CG C 13 26.937 0.078 . 1 . . 1242 . A 41 PRO CG . 30809 1 439 . 1 . 1 41 41 PRO CD C 13 50.676 0.074 . 1 . . 1240 . A 41 PRO CD . 30809 1 440 . 1 . 1 42 42 LEU H H 1 7.182 0.003 . 1 . . 1121 . A 42 LEU H . 30809 1 441 . 1 . 1 42 42 LEU HA H 1 4.851 0.002 . 1 . . 1526 . A 42 LEU HA . 30809 1 442 . 1 . 1 42 42 LEU HB2 H 1 1.381 0.002 . 2 . . 1529 . A 42 LEU HB2 . 30809 1 443 . 1 . 1 42 42 LEU HB3 H 1 1.604 0.005 . 2 . . 1530 . A 42 LEU HB3 . 30809 1 444 . 1 . 1 42 42 LEU HG H 1 1.837 0.013 . 1 . . 1528 . A 42 LEU HG . 30809 1 445 . 1 . 1 42 42 LEU HD11 H 1 0.950 0.009 . 2 . . 1532 . A 42 LEU HD11 . 30809 1 446 . 1 . 1 42 42 LEU HD12 H 1 0.950 0.009 . 2 . . 1532 . A 42 LEU HD12 . 30809 1 447 . 1 . 1 42 42 LEU HD13 H 1 0.950 0.009 . 2 . . 1532 . A 42 LEU HD13 . 30809 1 448 . 1 . 1 42 42 LEU HD21 H 1 0.792 0.005 . 2 . . 1534 . A 42 LEU HD21 . 30809 1 449 . 1 . 1 42 42 LEU HD22 H 1 0.792 0.005 . 2 . . 1534 . A 42 LEU HD22 . 30809 1 450 . 1 . 1 42 42 LEU HD23 H 1 0.792 0.005 . 2 . . 1534 . A 42 LEU HD23 . 30809 1 451 . 1 . 1 42 42 LEU CA C 13 51.537 0.031 . 1 . . 1525 . A 42 LEU CA . 30809 1 452 . 1 . 1 42 42 LEU CB C 13 42.939 0.058 . 1 . . 1524 . A 42 LEU CB . 30809 1 453 . 1 . 1 42 42 LEU CG C 13 27.033 0.074 . 1 . . 1527 . A 42 LEU CG . 30809 1 454 . 1 . 1 42 42 LEU CD1 C 13 22.727 0.055 . 2 . . 1531 . A 42 LEU CD1 . 30809 1 455 . 1 . 1 42 42 LEU CD2 C 13 26.107 0.039 . 2 . . 1533 . A 42 LEU CD2 . 30809 1 456 . 1 . 1 42 42 LEU N N 15 113.734 0.007 . 1 . . 1120 . A 42 LEU N . 30809 1 457 . 1 . 1 43 43 PRO HA H 1 4.449 0.005 . 1 . . 1442 . A 43 PRO HA . 30809 1 458 . 1 . 1 43 43 PRO HB2 H 1 1.905 0.006 . 2 . . 1445 . A 43 PRO HB2 . 30809 1 459 . 1 . 1 43 43 PRO HB3 H 1 2.250 0.006 . 2 . . 1446 . A 43 PRO HB3 . 30809 1 460 . 1 . 1 43 43 PRO HG2 H 1 2.010 0.003 . 2 . . 1447 . A 43 PRO HG2 . 30809 1 461 . 1 . 1 43 43 PRO HG3 H 1 2.143 0.012 . 2 . . 1448 . A 43 PRO HG3 . 30809 1 462 . 1 . 1 43 43 PRO HD2 H 1 3.699 0.002 . 2 . . 1443 . A 43 PRO HD2 . 30809 1 463 . 1 . 1 43 43 PRO HD3 H 1 3.699 0.002 . 2 . . 1444 . A 43 PRO HD3 . 30809 1 464 . 1 . 1 43 43 PRO CA C 13 62.879 0.079 . 1 . . 1243 . A 43 PRO CA . 30809 1 465 . 1 . 1 43 43 PRO CB C 13 32.000 0.038 . 1 . . 1245 . A 43 PRO CB . 30809 1 466 . 1 . 1 43 43 PRO CG C 13 27.325 0.068 . 1 . . 1246 . A 43 PRO CG . 30809 1 467 . 1 . 1 43 43 PRO CD C 13 49.954 0.052 . 1 . . 1244 . A 43 PRO CD . 30809 1 468 . 1 . 1 44 44 ASP H H 1 7.811 0.004 . 1 . . 1123 . A 44 ASP H . 30809 1 469 . 1 . 1 44 44 ASP HA H 1 4.667 0.003 . 1 . . 1449 . A 44 ASP HA . 30809 1 470 . 1 . 1 44 44 ASP HB2 H 1 2.565 0.005 . 2 . . 1450 . A 44 ASP HB2 . 30809 1 471 . 1 . 1 44 44 ASP HB3 H 1 2.565 0.005 . 2 . . 1451 . A 44 ASP HB3 . 30809 1 472 . 1 . 1 44 44 ASP CA C 13 51.595 0.011 . 1 . . 1247 . A 44 ASP CA . 30809 1 473 . 1 . 1 44 44 ASP CB C 13 43.410 0.051 . 1 . . 1248 . A 44 ASP CB . 30809 1 474 . 1 . 1 44 44 ASP N N 15 121.548 0.008 . 1 . . 1122 . A 44 ASP N . 30809 1 475 . 1 . 1 45 45 VAL H H 1 9.041 0.008 . 1 . . 1125 . A 45 VAL H . 30809 1 476 . 1 . 1 45 45 VAL HA H 1 3.668 0.006 . 1 . . 1542 . A 45 VAL HA . 30809 1 477 . 1 . 1 45 45 VAL HB H 1 1.940 0.011 . 1 . . 1537 . A 45 VAL HB . 30809 1 478 . 1 . 1 45 45 VAL HG11 H 1 1.012 0.013 . 2 . . 1539 . A 45 VAL HG11 . 30809 1 479 . 1 . 1 45 45 VAL HG12 H 1 1.012 0.013 . 2 . . 1539 . A 45 VAL HG12 . 30809 1 480 . 1 . 1 45 45 VAL HG13 H 1 1.012 0.013 . 2 . . 1539 . A 45 VAL HG13 . 30809 1 481 . 1 . 1 45 45 VAL HG21 H 1 0.800 0.008 . 2 . . 1541 . A 45 VAL HG21 . 30809 1 482 . 1 . 1 45 45 VAL HG22 H 1 0.800 0.008 . 2 . . 1541 . A 45 VAL HG22 . 30809 1 483 . 1 . 1 45 45 VAL HG23 H 1 0.800 0.008 . 2 . . 1541 . A 45 VAL HG23 . 30809 1 484 . 1 . 1 45 45 VAL CA C 13 61.182 0.032 . 1 . . 1536 . A 45 VAL CA . 30809 1 485 . 1 . 1 45 45 VAL CB C 13 32.662 0.073 . 1 . . 1535 . A 45 VAL CB . 30809 1 486 . 1 . 1 45 45 VAL CG1 C 13 22.427 0.038 . 2 . . 1538 . A 45 VAL CG1 . 30809 1 487 . 1 . 1 45 45 VAL CG2 C 13 20.508 0.066 . 2 . . 1540 . A 45 VAL CG2 . 30809 1 488 . 1 . 1 45 45 VAL N N 15 123.210 0.026 . 1 . . 1124 . A 45 VAL N . 30809 1 489 . 1 . 1 46 46 PRO HA H 1 4.451 0.005 . 1 . . 1452 . A 46 PRO HA . 30809 1 490 . 1 . 1 46 46 PRO HB2 H 1 1.960 0.009 . 2 . . 1453 . A 46 PRO HB2 . 30809 1 491 . 1 . 1 46 46 PRO HB3 H 1 2.437 0.009 . 2 . . 1454 . A 46 PRO HB3 . 30809 1 492 . 1 . 1 46 46 PRO HG2 H 1 1.975 0.008 . 2 . . 1455 . A 46 PRO HG2 . 30809 1 493 . 1 . 1 46 46 PRO HG3 H 1 1.975 0.006 . 2 . . 1456 . A 46 PRO HG3 . 30809 1 494 . 1 . 1 46 46 PRO HD2 H 1 3.188 0.006 . 2 . . 1457 . A 46 PRO HD2 . 30809 1 495 . 1 . 1 46 46 PRO HD3 H 1 3.866 0.005 . 2 . . 1458 . A 46 PRO HD3 . 30809 1 496 . 1 . 1 46 46 PRO CA C 13 62.941 0.041 . 1 . . 1249 . A 46 PRO CA . 30809 1 497 . 1 . 1 46 46 PRO CB C 13 32.395 0.065 . 1 . . 1251 . A 46 PRO CB . 30809 1 498 . 1 . 1 46 46 PRO CG C 13 27.544 0.057 . 1 . . 1252 . A 46 PRO CG . 30809 1 499 . 1 . 1 46 46 PRO CD C 13 51.256 0.076 . 1 . . 1250 . A 46 PRO CD . 30809 1 500 . 1 . 1 47 47 LYS H H 1 8.558 0.003 . 1 . . 1127 . A 47 LYS H . 30809 1 501 . 1 . 1 47 47 LYS HA H 1 4.222 0.006 . 1 . . 1459 . A 47 LYS HA . 30809 1 502 . 1 . 1 47 47 LYS HB2 H 1 1.826 0.004 . 2 . . 1460 . A 47 LYS HB2 . 30809 1 503 . 1 . 1 47 47 LYS HB3 H 1 1.826 0.006 . 2 . . 1461 . A 47 LYS HB3 . 30809 1 504 . 1 . 1 47 47 LYS HG2 H 1 1.500 0.008 . 2 . . 1462 . A 47 LYS HG2 . 30809 1 505 . 1 . 1 47 47 LYS HG3 H 1 1.565 0.009 . 2 . . 1463 . A 47 LYS HG3 . 30809 1 506 . 1 . 1 47 47 LYS HD2 H 1 1.706 0.009 . 2 . . 1464 . A 47 LYS HD2 . 30809 1 507 . 1 . 1 47 47 LYS HD3 H 1 1.706 0.009 . 2 . . 1465 . A 47 LYS HD3 . 30809 1 508 . 1 . 1 47 47 LYS HE2 H 1 3.034 0.004 . 2 . . 1466 . A 47 LYS HE2 . 30809 1 509 . 1 . 1 47 47 LYS HE3 H 1 3.033 0.004 . 2 . . 1467 . A 47 LYS HE3 . 30809 1 510 . 1 . 1 47 47 LYS CA C 13 57.225 0.032 . 1 . . 1253 . A 47 LYS CA . 30809 1 511 . 1 . 1 47 47 LYS CB C 13 32.930 0.013 . 1 . . 1255 . A 47 LYS CB . 30809 1 512 . 1 . 1 47 47 LYS CG C 13 25.140 0.028 . 1 . . 1257 . A 47 LYS CG . 30809 1 513 . 1 . 1 47 47 LYS CD C 13 28.980 0.051 . 1 . . 1256 . A 47 LYS CD . 30809 1 514 . 1 . 1 47 47 LYS CE C 13 42.375 0.077 . 1 . . 1254 . A 47 LYS CE . 30809 1 515 . 1 . 1 47 47 LYS N N 15 120.780 0.019 . 1 . . 1126 . A 47 LYS N . 30809 1 516 . 1 . 1 48 48 GLY H H 1 8.301 0.001 . 1 . . 1129 . A 48 GLY H . 30809 1 517 . 1 . 1 48 48 GLY HA2 H 1 3.908 0.003 . 2 . . 1468 . A 48 GLY HA2 . 30809 1 518 . 1 . 1 48 48 GLY HA3 H 1 4.242 0.003 . 2 . . 1469 . A 48 GLY HA3 . 30809 1 519 . 1 . 1 48 48 GLY CA C 13 44.092 0.066 . 1 . . 1258 . A 48 GLY CA . 30809 1 520 . 1 . 1 48 48 GLY N N 15 108.573 0.007 . 1 . . 1128 . A 48 GLY N . 30809 1 521 . 1 . 1 49 49 ASP H H 1 8.228 0.003 . 1 . . 1131 . A 49 ASP H . 30809 1 522 . 1 . 1 49 49 ASP HA H 1 4.687 0.003 . 1 . . 1472 . A 49 ASP HA . 30809 1 523 . 1 . 1 49 49 ASP HB2 H 1 2.532 0.009 . 2 . . 1470 . A 49 ASP HB2 . 30809 1 524 . 1 . 1 49 49 ASP HB3 H 1 2.682 0.007 . 2 . . 1471 . A 49 ASP HB3 . 30809 1 525 . 1 . 1 49 49 ASP CA C 13 54.868 0.014 . 1 . . 1259 . A 49 ASP CA . 30809 1 526 . 1 . 1 49 49 ASP CB C 13 41.538 0.043 . 1 . . 1260 . A 49 ASP CB . 30809 1 527 . 1 . 1 49 49 ASP N N 15 120.081 0.017 . 1 . . 1130 . A 49 ASP N . 30809 1 528 . 1 . 1 50 50 TRP H H 1 9.547 0.006 . 1 . . 1132 . A 50 TRP H . 30809 1 529 . 1 . 1 50 50 TRP HA H 1 4.579 0.009 . 1 . . 1473 . A 50 TRP HA . 30809 1 530 . 1 . 1 50 50 TRP HB2 H 1 2.886 0.011 . 2 . . 1474 . A 50 TRP HB2 . 30809 1 531 . 1 . 1 50 50 TRP HB3 H 1 3.415 0.006 . 2 . . 1475 . A 50 TRP HB3 . 30809 1 532 . 1 . 1 50 50 TRP HE1 H 1 11.964 0.001 . 1 . . 1145 . A 50 TRP HE1 . 30809 1 533 . 1 . 1 50 50 TRP HE3 H 1 7.332 0.005 . 1 . . 1603 . A 50 TRP HE3 . 30809 1 534 . 1 . 1 50 50 TRP HZ2 H 1 7.166 0.007 . 1 . . 1607 . A 50 TRP HZ2 . 30809 1 535 . 1 . 1 50 50 TRP HZ3 H 1 6.770 0.004 . 1 . . 1605 . A 50 TRP HZ3 . 30809 1 536 . 1 . 1 50 50 TRP HH2 H 1 6.768 0.006 . 1 . . 1608 . A 50 TRP HH2 . 30809 1 537 . 1 . 1 50 50 TRP CA C 13 60.053 0.025 . 1 . . 1261 . A 50 TRP CA . 30809 1 538 . 1 . 1 50 50 TRP CB C 13 31.532 0.065 . 1 . . 1262 . A 50 TRP CB . 30809 1 539 . 1 . 1 50 50 TRP CE3 C 13 121.713 0.059 . 1 . . 1602 . A 50 TRP CE3 . 30809 1 540 . 1 . 1 50 50 TRP CZ2 C 13 114.991 0.044 . 1 . . 1606 . A 50 TRP CZ2 . 30809 1 541 . 1 . 1 50 50 TRP CZ3 C 13 119.663 0.023 . 1 . . 1604 . A 50 TRP CZ3 . 30809 1 542 . 1 . 1 50 50 TRP CH2 C 13 121.934 0.074 . 1 . . 1609 . A 50 TRP CH2 . 30809 1 543 . 1 . 1 50 50 TRP N N 15 124.041 0.022 . 1 . . 1133 . A 50 TRP N . 30809 1 544 . 1 . 1 50 50 TRP NE1 N 15 141.18 0.021 . 1 . . 1144 . A 50 TRP NE1 . 30809 1 545 . 1 . 1 51 51 ARG H H 1 6.622 0.008 . 1 . . 1134 . A 51 ARG H . 30809 1 546 . 1 . 1 51 51 ARG HA H 1 4.979 0.004 . 1 . . 1476 . A 51 ARG HA . 30809 1 547 . 1 . 1 51 51 ARG HB2 H 1 1.137 0.008 . 2 . . 1479 . A 51 ARG HB2 . 30809 1 548 . 1 . 1 51 51 ARG HB3 H 1 1.215 0.011 . 2 . . 1480 . A 51 ARG HB3 . 30809 1 549 . 1 . 1 51 51 ARG HG2 H 1 1.252 0.014 . 2 . . 1477 . A 51 ARG HG2 . 30809 1 550 . 1 . 1 51 51 ARG HG3 H 1 1.485 0.009 . 2 . . 1478 . A 51 ARG HG3 . 30809 1 551 . 1 . 1 51 51 ARG HD2 H 1 2.905 0.006 . 2 . . 1481 . A 51 ARG HD2 . 30809 1 552 . 1 . 1 51 51 ARG HD3 H 1 2.979 0.005 . 2 . . 1482 . A 51 ARG HD3 . 30809 1 553 . 1 . 1 51 51 ARG CA C 13 52.506 0.050 . 1 . . 1263 . A 51 ARG CA . 30809 1 554 . 1 . 1 51 51 ARG CB C 13 33.780 0.069 . 1 . . 1265 . A 51 ARG CB . 30809 1 555 . 1 . 1 51 51 ARG CG C 13 28.074 0.074 . 1 . . 1266 . A 51 ARG CG . 30809 1 556 . 1 . 1 51 51 ARG CD C 13 43.196 0.052 . 1 . . 1264 . A 51 ARG CD . 30809 1 557 . 1 . 1 51 51 ARG N N 15 124.569 0.045 . 1 . . 1135 . A 51 ARG N . 30809 1 558 . 1 . 1 52 52 CYS H H 1 9.170 0.005 . 1 . . 1137 . A 52 CYS H . 30809 1 559 . 1 . 1 52 52 CYS HA H 1 3.813 0.007 . 1 . . 1545 . A 52 CYS HA . 30809 1 560 . 1 . 1 52 52 CYS HB2 H 1 3.236 0.014 . 2 . . 1546 . A 52 CYS HB2 . 30809 1 561 . 1 . 1 52 52 CYS HB3 H 1 2.444 0.004 . 2 . . 1547 . A 52 CYS HB3 . 30809 1 562 . 1 . 1 52 52 CYS CA C 13 57.116 0.077 . 1 . . 1543 . A 52 CYS CA . 30809 1 563 . 1 . 1 52 52 CYS CB C 13 29.747 0.072 . 1 . . 1544 . A 52 CYS CB . 30809 1 564 . 1 . 1 52 52 CYS N N 15 125.764 0.028 . 1 . . 1136 . A 52 CYS N . 30809 1 565 . 1 . 1 53 53 PRO HA H 1 4.085 0.004 . 1 . . 1483 . A 53 PRO HA . 30809 1 566 . 1 . 1 53 53 PRO HB2 H 1 1.859 0.013 . 2 . . 1484 . A 53 PRO HB2 . 30809 1 567 . 1 . 1 53 53 PRO HB3 H 1 2.406 0.011 . 2 . . 1485 . A 53 PRO HB3 . 30809 1 568 . 1 . 1 53 53 PRO HG2 H 1 1.900 0.009 . 2 . . 1486 . A 53 PRO HG2 . 30809 1 569 . 1 . 1 53 53 PRO HG3 H 1 1.898 0.010 . 2 . . 1487 . A 53 PRO HG3 . 30809 1 570 . 1 . 1 53 53 PRO HD2 H 1 2.899 0.008 . 2 . . 1488 . A 53 PRO HD2 . 30809 1 571 . 1 . 1 53 53 PRO HD3 H 1 3.206 0.006 . 2 . . 1489 . A 53 PRO HD3 . 30809 1 572 . 1 . 1 53 53 PRO CA C 13 65.404 0.068 . 1 . . 1267 . A 53 PRO CA . 30809 1 573 . 1 . 1 53 53 PRO CB C 13 32.230 0.065 . 1 . . 1269 . A 53 PRO CB . 30809 1 574 . 1 . 1 53 53 PRO CG C 13 28.088 0.022 . 1 . . 1270 . A 53 PRO CG . 30809 1 575 . 1 . 1 53 53 PRO CD C 13 49.838 0.062 . 1 . . 1268 . A 53 PRO CD . 30809 1 576 . 1 . 1 54 54 LYS H H 1 7.974 0.011 . 1 . . 1057 . A 54 LYS H . 30809 1 577 . 1 . 1 54 54 LYS HA H 1 4.161 0.002 . 1 . . 1492 . A 54 LYS HA . 30809 1 578 . 1 . 1 54 54 LYS HB2 H 1 1.915 0.012 . 2 . . 1493 . A 54 LYS HB2 . 30809 1 579 . 1 . 1 54 54 LYS HB3 H 1 1.917 0.008 . 2 . . 1494 . A 54 LYS HB3 . 30809 1 580 . 1 . 1 54 54 LYS HG2 H 1 1.363 0.005 . 2 . . 1495 . A 54 LYS HG2 . 30809 1 581 . 1 . 1 54 54 LYS HG3 H 1 1.576 0.004 . 2 . . 1496 . A 54 LYS HG3 . 30809 1 582 . 1 . 1 54 54 LYS HD2 H 1 1.744 0.004 . 2 . . 1490 . A 54 LYS HD2 . 30809 1 583 . 1 . 1 54 54 LYS HD3 H 1 1.809 0.007 . 2 . . 1491 . A 54 LYS HD3 . 30809 1 584 . 1 . 1 54 54 LYS HE2 H 1 3.058 0.004 . 2 . . 1497 . A 54 LYS HE2 . 30809 1 585 . 1 . 1 54 54 LYS HE3 H 1 3.059 0.004 . 2 . . 1498 . A 54 LYS HE3 . 30809 1 586 . 1 . 1 54 54 LYS CA C 13 59.133 0.079 . 1 . . 1271 . A 54 LYS CA . 30809 1 587 . 1 . 1 54 54 LYS CB C 13 33.043 0.027 . 1 . . 1273 . A 54 LYS CB . 30809 1 588 . 1 . 1 54 54 LYS CG C 13 25.032 0.059 . 1 . . 1275 . A 54 LYS CG . 30809 1 589 . 1 . 1 54 54 LYS CD C 13 29.234 0.049 . 1 . . 1274 . A 54 LYS CD . 30809 1 590 . 1 . 1 54 54 LYS CE C 13 42.237 0.069 . 1 . . 1272 . A 54 LYS CE . 30809 1 591 . 1 . 1 54 54 LYS N N 15 118.650 0.058 . 1 . . 1056 . A 54 LYS N . 30809 1 592 . 1 . 1 55 55 CYS H H 1 8.142 0.005 . 1 . . 1139 . A 55 CYS H . 30809 1 593 . 1 . 1 55 55 CYS HA H 1 3.924 0.003 . 1 . . 1499 . A 55 CYS HA . 30809 1 594 . 1 . 1 55 55 CYS HB2 H 1 2.723 0.006 . 2 . . 1500 . A 55 CYS HB2 . 30809 1 595 . 1 . 1 55 55 CYS HB3 H 1 2.805 0.005 . 2 . . 1501 . A 55 CYS HB3 . 30809 1 596 . 1 . 1 55 55 CYS CA C 13 64.513 0.075 . 1 . . 1276 . A 55 CYS CA . 30809 1 597 . 1 . 1 55 55 CYS CB C 13 29.336 0.079 . 1 . . 1277 . A 55 CYS CB . 30809 1 598 . 1 . 1 55 55 CYS N N 15 122.899 0.029 . 1 . . 1138 . A 55 CYS N . 30809 1 599 . 1 . 1 56 56 VAL H H 1 7.982 0.011 . 1 . . 1055 . A 56 VAL H . 30809 1 600 . 1 . 1 56 56 VAL HA H 1 3.741 0.007 . 1 . . 1502 . A 56 VAL HA . 30809 1 601 . 1 . 1 56 56 VAL HB H 1 1.903 0.006 . 1 . . 1503 . A 56 VAL HB . 30809 1 602 . 1 . 1 56 56 VAL HG11 H 1 0.766 0.005 . 2 . . 1504 . A 56 VAL HG11 . 30809 1 603 . 1 . 1 56 56 VAL HG12 H 1 0.766 0.005 . 2 . . 1504 . A 56 VAL HG12 . 30809 1 604 . 1 . 1 56 56 VAL HG13 H 1 0.766 0.005 . 2 . . 1504 . A 56 VAL HG13 . 30809 1 605 . 1 . 1 56 56 VAL HG21 H 1 0.765 0.003 . 2 . . 1505 . A 56 VAL HG21 . 30809 1 606 . 1 . 1 56 56 VAL HG22 H 1 0.765 0.003 . 2 . . 1505 . A 56 VAL HG22 . 30809 1 607 . 1 . 1 56 56 VAL HG23 H 1 0.765 0.003 . 2 . . 1505 . A 56 VAL HG23 . 30809 1 608 . 1 . 1 56 56 VAL CA C 13 64.103 0.051 . 1 . . 1278 . A 56 VAL CA . 30809 1 609 . 1 . 1 56 56 VAL CB C 13 31.929 0.068 . 1 . . 1279 . A 56 VAL CB . 30809 1 610 . 1 . 1 56 56 VAL CG1 C 13 21.508 0.071 . 2 . . 1280 . A 56 VAL CG1 . 30809 1 611 . 1 . 1 56 56 VAL CG2 C 13 21.508 0.071 . 2 . . 1281 . A 56 VAL CG2 . 30809 1 612 . 1 . 1 56 56 VAL N N 15 117.826 0.035 . 1 . . 1054 . A 56 VAL N . 30809 1 613 . 1 . 1 57 57 ALA H H 1 7.438 0.007 . 1 . . 1140 . A 57 ALA H . 30809 1 614 . 1 . 1 57 57 ALA HA H 1 4.251 0.002 . 1 . . 1506 . A 57 ALA HA . 30809 1 615 . 1 . 1 57 57 ALA HB1 H 1 1.440 0.015 . 1 . . 1507 . A 57 ALA HB1 . 30809 1 616 . 1 . 1 57 57 ALA HB2 H 1 1.440 0.015 . 1 . . 1507 . A 57 ALA HB2 . 30809 1 617 . 1 . 1 57 57 ALA HB3 H 1 1.440 0.015 . 1 . . 1507 . A 57 ALA HB3 . 30809 1 618 . 1 . 1 57 57 ALA CA C 13 52.967 0.073 . 1 . . 1282 . A 57 ALA CA . 30809 1 619 . 1 . 1 57 57 ALA CB C 13 19.074 0.042 . 1 . . 1283 . A 57 ALA CB . 30809 1 620 . 1 . 1 57 57 ALA N N 15 123.096 0.017 . 1 . . 1141 . A 57 ALA N . 30809 1 621 . 1 . 1 58 58 GLU H H 1 7.803 0.014 . 1 . . 1051 . A 58 GLU H . 30809 1 622 . 1 . 1 58 58 GLU HA H 1 4.255 0.004 . 1 . . 1510 . A 58 GLU HA . 30809 1 623 . 1 . 1 58 58 GLU HB2 H 1 1.928 0.009 . 2 . . 1508 . A 58 GLU HB2 . 30809 1 624 . 1 . 1 58 58 GLU HB3 H 1 2.105 0.006 . 2 . . 1509 . A 58 GLU HB3 . 30809 1 625 . 1 . 1 58 58 GLU HG2 H 1 2.239 0.010 . 2 . . 1511 . A 58 GLU HG2 . 30809 1 626 . 1 . 1 58 58 GLU HG3 H 1 2.346 0.009 . 2 . . 1512 . A 58 GLU HG3 . 30809 1 627 . 1 . 1 58 58 GLU CA C 13 56.518 0.036 . 1 . . 1284 . A 58 GLU CA . 30809 1 628 . 1 . 1 58 58 GLU CB C 13 30.400 0.069 . 1 . . 1286 . A 58 GLU CB . 30809 1 629 . 1 . 1 58 58 GLU CG C 13 36.354 0.024 . 1 . . 1285 . A 58 GLU CG . 30809 1 630 . 1 . 1 58 58 GLU N N 15 118.971 0.018 . 1 . . 1050 . A 58 GLU N . 30809 1 631 . 1 . 1 59 59 GLU H H 1 7.767 0.007 . 1 . . 1143 . A 59 GLU H . 30809 1 632 . 1 . 1 59 59 GLU HA H 1 4.056 0.002 . 1 . . 1549 . A 59 GLU HA . 30809 1 633 . 1 . 1 59 59 GLU HB2 H 1 1.908 0.010 . 2 . . 1551 . A 59 GLU HB2 . 30809 1 634 . 1 . 1 59 59 GLU HB3 H 1 2.014 0.003 . 2 . . 1552 . A 59 GLU HB3 . 30809 1 635 . 1 . 1 59 59 GLU HG2 H 1 2.224 0.005 . 2 . . 1554 . A 59 GLU HG2 . 30809 1 636 . 1 . 1 59 59 GLU HG3 H 1 2.225 0.006 . 2 . . 1555 . A 59 GLU HG3 . 30809 1 637 . 1 . 1 59 59 GLU CA C 13 58.327 0.013 . 1 . . 1548 . A 59 GLU CA . 30809 1 638 . 1 . 1 59 59 GLU CB C 13 31.099 0.072 . 1 . . 1550 . A 59 GLU CB . 30809 1 639 . 1 . 1 59 59 GLU CG C 13 36.766 0.071 . 1 . . 1553 . A 59 GLU CG . 30809 1 640 . 1 . 1 59 59 GLU N N 15 126.537 0.018 . 1 . . 1142 . A 59 GLU N . 30809 1 641 . 2 . 2 1 1 ALA HA H 1 4.289 0.002 . 1 . . 1661 . B 1 ALA HA . 30809 1 642 . 2 . 2 1 1 ALA HB1 H 1 1.524 0.002 . 1 . . 1660 . B 1 ALA HB1 . 30809 1 643 . 2 . 2 1 1 ALA HB2 H 1 1.524 0.002 . 1 . . 1660 . B 1 ALA HB2 . 30809 1 644 . 2 . 2 1 1 ALA HB3 H 1 1.524 0.002 . 1 . . 1660 . B 1 ALA HB3 . 30809 1 645 . 2 . 2 2 2 ARG HA H 1 4.333 0.002 . 1 . . 1653 . B 2 ARG HA . 30809 1 646 . 2 . 2 2 2 ARG HB2 H 1 1.953 0.007 . 2 . . 1656 . B 2 ARG HB2 . 30809 1 647 . 2 . 2 2 2 ARG HB3 H 1 1.830 0.011 . 2 . . 1657 . B 2 ARG HB3 . 30809 1 648 . 2 . 2 2 2 ARG HG2 H 1 1.637 0.002 . 2 . . 1658 . B 2 ARG HG2 . 30809 1 649 . 2 . 2 2 2 ARG HG3 H 1 1.706 0.002 . 2 . . 1659 . B 2 ARG HG3 . 30809 1 650 . 2 . 2 2 2 ARG HD2 H 1 3.402 0.001 . 2 . . 1654 . B 2 ARG HD2 . 30809 1 651 . 2 . 2 2 2 ARG HD3 H 1 3.402 0.001 . 2 . . 1655 . B 2 ARG HD3 . 30809 1 652 . 2 . 2 3 3 THR H H 1 7.755 0.005 . 1 . . 1662 . B 3 THR H . 30809 1 653 . 2 . 2 3 3 THR HA H 1 5.421 0.003 . 1 . . 1723 . B 3 THR HA . 30809 1 654 . 2 . 2 3 3 THR HB H 1 4.523 0.005 . 1 . . 1724 . B 3 THR HB . 30809 1 655 . 2 . 2 3 3 THR HG21 H 1 0.946 0.002 . 1 . . 1721 . B 3 THR HG21 . 30809 1 656 . 2 . 2 3 3 THR HG22 H 1 0.946 0.002 . 1 . . 1721 . B 3 THR HG22 . 30809 1 657 . 2 . 2 3 3 THR HG23 H 1 0.946 0.002 . 1 . . 1721 . B 3 THR HG23 . 30809 1 658 . 2 . 2 4 4 LYS H H 1 8.628 0.003 . 1 . . 1714 . B 4 LYS H . 30809 1 659 . 2 . 2 4 4 LYS HA H 1 3.720 0.004 . 1 . . 1722 . B 4 LYS HA . 30809 1 660 . 2 . 2 4 4 LYS HB2 H 1 1.601 0.006 . 2 . . 1715 . B 4 LYS HB2 . 30809 1 661 . 2 . 2 4 4 LYS HB3 H 1 2.036 0.004 . 2 . . 1716 . B 4 LYS HB3 . 30809 1 662 . 2 . 2 4 4 LYS HG2 H 1 1.525 0.009 . 2 . . 1717 . B 4 LYS HG2 . 30809 1 663 . 2 . 2 4 4 LYS HG3 H 1 1.364 0.005 . 2 . . 1718 . B 4 LYS HG3 . 30809 1 664 . 2 . 2 4 4 LYS HD2 H 1 1.451 0.001 . 2 . . 1719 . B 4 LYS HD2 . 30809 1 665 . 2 . 2 4 4 LYS HD3 H 1 1.451 0.003 . 2 . . 1720 . B 4 LYS HD3 . 30809 1 666 . 2 . 2 5 5 GLN H H 1 7.232 0.005 . 1 . . 1652 . B 5 GLN H . 30809 1 667 . 2 . 2 5 5 GLN HA H 1 4.074 0.002 . 1 . . 1651 . B 5 GLN HA . 30809 1 668 . 2 . 2 5 5 GLN HB2 H 1 1.700 0.006 . 2 . . 1649 . B 5 GLN HB2 . 30809 1 669 . 2 . 2 5 5 GLN HB3 H 1 1.968 0.006 . 2 . . 1650 . B 5 GLN HB3 . 30809 1 670 . 2 . 2 5 5 GLN HG2 H 1 2.154 0.008 . 2 . . 1647 . B 5 GLN HG2 . 30809 1 671 . 2 . 2 5 5 GLN HG3 H 1 2.371 0.004 . 2 . . 1648 . B 5 GLN HG3 . 30809 1 672 . 2 . 2 6 6 THR H H 1 7.938 0.005 . 1 . . 1646 . B 6 THR H . 30809 1 673 . 2 . 2 6 6 THR HA H 1 4.155 0.003 . 1 . . 1644 . B 6 THR HA . 30809 1 674 . 2 . 2 6 6 THR HB H 1 4.452 0.002 . 1 . . 1645 . B 6 THR HB . 30809 1 675 . 2 . 2 6 6 THR HG21 H 1 1.288 0.004 . 1 . . 1643 . B 6 THR HG21 . 30809 1 676 . 2 . 2 6 6 THR HG22 H 1 1.288 0.004 . 1 . . 1643 . B 6 THR HG22 . 30809 1 677 . 2 . 2 6 6 THR HG23 H 1 1.288 0.004 . 1 . . 1643 . B 6 THR HG23 . 30809 1 678 . 2 . 2 7 7 ALA H H 1 8.336 0.002 . 1 . . 1641 . B 7 ALA H . 30809 1 679 . 2 . 2 7 7 ALA HA H 1 4.292 0.001 . 1 . . 1640 . B 7 ALA HA . 30809 1 680 . 2 . 2 7 7 ALA HB1 H 1 1.451 0.003 . 1 . . 1642 . B 7 ALA HB1 . 30809 1 681 . 2 . 2 7 7 ALA HB2 H 1 1.451 0.003 . 1 . . 1642 . B 7 ALA HB2 . 30809 1 682 . 2 . 2 7 7 ALA HB3 H 1 1.451 0.003 . 1 . . 1642 . B 7 ALA HB3 . 30809 1 683 . 2 . 2 8 8 ARG H H 1 7.511 0.002 . 1 . . 1639 . B 8 ARG H . 30809 1 684 . 2 . 2 8 8 ARG HA H 1 4.161 0.003 . 1 . . 1632 . B 8 ARG HA . 30809 1 685 . 2 . 2 8 8 ARG HB2 H 1 1.878 0.005 . 2 . . 1637 . B 8 ARG HB2 . 30809 1 686 . 2 . 2 8 8 ARG HB3 H 1 1.878 0.005 . 2 . . 1638 . B 8 ARG HB3 . 30809 1 687 . 2 . 2 8 8 ARG HG2 H 1 1.626 0.002 . 2 . . 1635 . B 8 ARG HG2 . 30809 1 688 . 2 . 2 8 8 ARG HG3 H 1 1.626 0.002 . 2 . . 1636 . B 8 ARG HG3 . 30809 1 689 . 2 . 2 8 8 ARG HD2 H 1 3.208 0.003 . 2 . . 1633 . B 8 ARG HD2 . 30809 1 690 . 2 . 2 8 8 ARG HD3 H 1 3.208 0.003 . 2 . . 1634 . B 8 ARG HD3 . 30809 1 691 . 2 . 2 9 9 LYS H H 1 7.942 0.005 . 1 . . 1631 . B 9 LYS H . 30809 1 692 . 2 . 2 9 9 LYS HA H 1 4.394 0.002 . 1 . . 1622 . B 9 LYS HA . 30809 1 693 . 2 . 2 9 9 LYS HB2 H 1 1.810 0.003 . 2 . . 1625 . B 9 LYS HB2 . 30809 1 694 . 2 . 2 9 9 LYS HB3 H 1 1.948 0.007 . 2 . . 1626 . B 9 LYS HB3 . 30809 1 695 . 2 . 2 9 9 LYS HG2 H 1 1.458 0.014 . 2 . . 1629 . B 9 LYS HG2 . 30809 1 696 . 2 . 2 9 9 LYS HG3 H 1 1.503 0.004 . 2 . . 1630 . B 9 LYS HG3 . 30809 1 697 . 2 . 2 9 9 LYS HD2 H 1 1.691 0.005 . 2 . . 1627 . B 9 LYS HD2 . 30809 1 698 . 2 . 2 9 9 LYS HD3 H 1 1.691 0.005 . 2 . . 1628 . B 9 LYS HD3 . 30809 1 699 . 2 . 2 9 9 LYS HE2 H 1 3.003 0.002 . 2 . . 1623 . B 9 LYS HE2 . 30809 1 700 . 2 . 2 9 9 LYS HE3 H 1 3.003 0.002 . 2 . . 1624 . B 9 LYS HE3 . 30809 1 701 . 2 . 2 10 10 SER H H 1 7.872 0.003 . 1 . . 1621 . B 10 SER H . 30809 1 702 . 2 . 2 10 10 SER HA H 1 4.274 0.004 . 1 . . 1618 . B 10 SER HA . 30809 1 703 . 2 . 2 10 10 SER HB2 H 1 3.871 0.002 . 2 . . 1619 . B 10 SER HB2 . 30809 1 704 . 2 . 2 10 10 SER HB3 H 1 3.871 0.002 . 2 . . 1620 . B 10 SER HB3 . 30809 1 stop_ save_