data_30501 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30501 _Entry.Title ; Solution structure of ZZZ3 ZZ domain in complex with histone H3 tail ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-27 _Entry.Accession_date 2018-07-27 _Entry.Last_release_date 2018-08-29 _Entry.Original_release_date 2018-08-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30501 stop_ 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 Y. Zhang Y. . . . 30501 2 T. Kutateladze T. G. . . 30501 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ZZ domain' . 30501 ZZZ3 . 30501 chromatin . 30501 'gene regulation' . 30501 histone . 30501 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30501 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 177 30501 '15N chemical shifts' 63 30501 '1H chemical shifts' 415 30501 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 . . 2019-03-08 2018-07-27 update author 'update entry citation' 30501 1 . . 2018-09-12 2018-07-27 original author 'original release' 30501 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6E83 . 30501 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30501 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-06247-5 _Citation.PubMed_ID 30217978 _Citation.Full_citation . _Citation.Title ; The ZZ-type zinc finger of ZZZ3 modulates the ATAC complex-mediated histone acetylation and gene activation. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3759 _Citation.Page_last 3759 _Citation.Year 2018 _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 Wenyi Mi W. . . . 30501 1 2 Yi Zhang Y. . . . 30501 1 3 Jie Lyu J. . . . 30501 1 4 Xiaolu Wang X. . . . 30501 1 5 Qiong Tong Q. . . . 30501 1 6 Danni Peng D. . . . 30501 1 7 Yongming Xue Y. . . . 30501 1 8 Adam Tencer A. H. . . 30501 1 9 Hong Wen H. . . . 30501 1 10 Wei Li W. . . . 30501 1 11 Tatiana Kutateladze T. G. . . 30501 1 12 Xiaobing Shi X. . . . 30501 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30501 _Assembly.ID 1 _Assembly.Name 'ZZ-type zinc finger-containing protein 3, Histone H3' _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 entity_1 1 $entity_1 A B yes . . . . . . 30501 1 2 entity_2 2 $entity_2 B A yes . . . . . . 30501 1 3 'entity_3, 1' 3 $entity_ZN C B no . . . . . . 30501 1 4 'entity_3, 2' 3 $entity_ZN D B no . . . . . . 30501 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 coordination single . 1 . 1 CYS 13 13 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 2 coordination single . 1 . 1 CYS 16 16 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 3 coordination single . 1 . 1 CYS 40 40 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 4 coordination single . 1 . 1 CYS 43 43 SG . 3 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 5 coordination single . 1 . 1 CYS 28 28 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 6 coordination single . 1 . 1 CYS 31 31 SG . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 7 coordination single . 1 . 1 HIS 53 53 ND1 . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 8 coordination single . 1 . 1 HIS 57 57 NE2 . 4 . 3 ZN 1 1 ZN . . . . . . . . . . . . 30501 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30501 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPLGSVQHVGFKCDNCGIEP IQGVRWHCQDCPPEMSLDFC DSCSDCLHETDIHKEDHQLE PIYR ; _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 64 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7279.126 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 30501 1 2 . PRO . 30501 1 3 . LEU . 30501 1 4 . GLY . 30501 1 5 . SER . 30501 1 6 . VAL . 30501 1 7 . GLN . 30501 1 8 . HIS . 30501 1 9 . VAL . 30501 1 10 . GLY . 30501 1 11 . PHE . 30501 1 12 . LYS . 30501 1 13 . CYS . 30501 1 14 . ASP . 30501 1 15 . ASN . 30501 1 16 . CYS . 30501 1 17 . GLY . 30501 1 18 . ILE . 30501 1 19 . GLU . 30501 1 20 . PRO . 30501 1 21 . ILE . 30501 1 22 . GLN . 30501 1 23 . GLY . 30501 1 24 . VAL . 30501 1 25 . ARG . 30501 1 26 . TRP . 30501 1 27 . HIS . 30501 1 28 . CYS . 30501 1 29 . GLN . 30501 1 30 . ASP . 30501 1 31 . CYS . 30501 1 32 . PRO . 30501 1 33 . PRO . 30501 1 34 . GLU . 30501 1 35 . MET . 30501 1 36 . SER . 30501 1 37 . LEU . 30501 1 38 . ASP . 30501 1 39 . PHE . 30501 1 40 . CYS . 30501 1 41 . ASP . 30501 1 42 . SER . 30501 1 43 . CYS . 30501 1 44 . SER . 30501 1 45 . ASP . 30501 1 46 . CYS . 30501 1 47 . LEU . 30501 1 48 . HIS . 30501 1 49 . GLU . 30501 1 50 . THR . 30501 1 51 . ASP . 30501 1 52 . ILE . 30501 1 53 . HIS . 30501 1 54 . LYS . 30501 1 55 . GLU . 30501 1 56 . ASP . 30501 1 57 . HIS . 30501 1 58 . GLN . 30501 1 59 . LEU . 30501 1 60 . GLU . 30501 1 61 . PRO . 30501 1 62 . ILE . 30501 1 63 . TYR . 30501 1 64 . ARG . 30501 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 30501 1 . PRO 2 2 30501 1 . LEU 3 3 30501 1 . GLY 4 4 30501 1 . SER 5 5 30501 1 . VAL 6 6 30501 1 . GLN 7 7 30501 1 . HIS 8 8 30501 1 . VAL 9 9 30501 1 . GLY 10 10 30501 1 . PHE 11 11 30501 1 . LYS 12 12 30501 1 . CYS 13 13 30501 1 . ASP 14 14 30501 1 . ASN 15 15 30501 1 . CYS 16 16 30501 1 . GLY 17 17 30501 1 . ILE 18 18 30501 1 . GLU 19 19 30501 1 . PRO 20 20 30501 1 . ILE 21 21 30501 1 . GLN 22 22 30501 1 . GLY 23 23 30501 1 . VAL 24 24 30501 1 . ARG 25 25 30501 1 . TRP 26 26 30501 1 . HIS 27 27 30501 1 . CYS 28 28 30501 1 . GLN 29 29 30501 1 . ASP 30 30 30501 1 . CYS 31 31 30501 1 . PRO 32 32 30501 1 . PRO 33 33 30501 1 . GLU 34 34 30501 1 . MET 35 35 30501 1 . SER 36 36 30501 1 . LEU 37 37 30501 1 . ASP 38 38 30501 1 . PHE 39 39 30501 1 . CYS 40 40 30501 1 . ASP 41 41 30501 1 . SER 42 42 30501 1 . CYS 43 43 30501 1 . SER 44 44 30501 1 . ASP 45 45 30501 1 . CYS 46 46 30501 1 . LEU 47 47 30501 1 . HIS 48 48 30501 1 . GLU 49 49 30501 1 . THR 50 50 30501 1 . ASP 51 51 30501 1 . ILE 52 52 30501 1 . HIS 53 53 30501 1 . LYS 54 54 30501 1 . GLU 55 55 30501 1 . ASP 56 56 30501 1 . HIS 57 57 30501 1 . GLN 58 58 30501 1 . LEU 59 59 30501 1 . GLU 60 60 30501 1 . PRO 61 61 30501 1 . ILE 62 62 30501 1 . TYR 63 63 30501 1 . ARG 64 64 30501 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30501 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ARTKQTARKSTG ; _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1308.488 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . 30501 2 2 . ARG . 30501 2 3 . THR . 30501 2 4 . LYS . 30501 2 5 . GLN . 30501 2 6 . THR . 30501 2 7 . ALA . 30501 2 8 . ARG . 30501 2 9 . LYS . 30501 2 10 . SER . 30501 2 11 . THR . 30501 2 12 . GLY . 30501 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 30501 2 . ARG 2 2 30501 2 . THR 3 3 30501 2 . LYS 4 4 30501 2 . GLN 5 5 30501 2 . THR 6 6 30501 2 . ALA 7 7 30501 2 . ARG 8 8 30501 2 . LYS 9 9 30501 2 . SER 10 10 30501 2 . THR 11 11 30501 2 . GLY 12 12 30501 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30501 _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 30501 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 30501 3 ZN 'Three letter code' 30501 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 30501 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 30501 _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 . . . . . . . . . . . ZZZ3 . 30501 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30501 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 30501 _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' . . 562 Escherichia coli . . . . . . . . . . 30501 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30501 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 30501 _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 30501 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30501 ZN [Zn++] SMILES CACTVS 3.341 30501 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30501 ZN [Zn+2] SMILES ACDLabs 10.04 30501 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30501 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30501 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 30501 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30501 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 . 30501 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30501 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ZZ domain of ZZZ3' '[U-13C; U-15N]' . . 1 $entity_1 . . 2 . . mM . . . . 30501 1 2 'Histone H3' 'natural abundance' . . 2 $entity_2 . . 10 . . mM . . . . 30501 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30501 1 4 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30501 1 5 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 30501 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30501 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ZZ domain of ZZZ3' '[U-13C; U-15N]' . . 1 $entity_1 . . 4 . . mM . . . . 30501 2 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30501 2 3 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 30501 2 4 D2O '[U-99% 2H]' . . . . . . 7 . . % . . . . 30501 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30501 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 30501 1 pH 7 . pH 30501 1 pressure 1 . atm 30501 1 temperature 298 . K 30501 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30501 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 30501 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30501 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30501 _Software.ID 2 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30501 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30501 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30501 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30501 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30501 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30501 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30501 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30501 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30501 _Software.ID 5 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _Software.Details ; D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'D.A. Case, etc.' . . 30501 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30501 5 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 30501 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30501 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30501 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 900 . . . 30501 1 2 NMR_spectrometer_2 Varian INOVA . 600 . . . 30501 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 30501 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 2 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30501 1 3 '3D filtered 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30501 1 4 '3D filtered 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30501 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30501 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 9 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 10 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 11 '3D HBHA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 1 13 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30501 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 30501 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30501 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 30501 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 '3D CBCA(CO)NH' . . . 30501 1 2 '3D 1H-13C NOESY aliphatic' . . . 30501 1 3 '3D filtered 1H-13C NOESY aliphatic' . . . 30501 1 4 '3D filtered 1H-15N NOESY' . . . 30501 1 5 '3D HBHA(CO)NH' . . . 30501 1 6 '3D 1H-15N NOESY' . . . 30501 1 7 '3D HCCH-TOCSY' . . . 30501 1 8 '2D 1H-1H TOCSY' . . . 30501 1 9 '3D HNCA' . . . 30501 1 10 '3D CBCA(CO)NH' . . . 30501 1 11 '3D HBHA(CO)NH' . . . 30501 1 12 '3D HCCH-TOCSY' . . . 30501 1 13 '3D HNCACB' . . . 30501 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO HA H 1 4.466 0.002 . . . . . . B 812 PRO HA . 30501 1 2 . 1 1 2 2 PRO HB2 H 1 1.942 0.003 . . . . . . B 812 PRO HB2 . 30501 1 3 . 1 1 2 2 PRO HB3 H 1 2.302 0.001 . . . . . . B 812 PRO HB3 . 30501 1 4 . 1 1 2 2 PRO HG2 H 1 2.000 0.001 . . . . . . B 812 PRO HG2 . 30501 1 5 . 1 1 2 2 PRO HD2 H 1 3.552 0.002 . . . . . . B 812 PRO HD2 . 30501 1 6 . 1 1 2 2 PRO CA C 13 63.146 0.000 . . . . . . B 812 PRO CA . 30501 1 7 . 1 1 2 2 PRO CB C 13 32.334 0.005 . . . . . . B 812 PRO CB . 30501 1 8 . 1 1 2 2 PRO CG C 13 27.107 0.000 . . . . . . B 812 PRO CG . 30501 1 9 . 1 1 2 2 PRO CD C 13 49.705 0.000 . . . . . . B 812 PRO CD . 30501 1 10 . 1 1 3 3 LEU H H 1 8.554 0.001 . . . . . . B 813 LEU H . 30501 1 11 . 1 1 3 3 LEU HA H 1 4.350 0.005 . . . . . . B 813 LEU HA . 30501 1 12 . 1 1 3 3 LEU HB2 H 1 1.669 0.003 . . . . . . B 813 LEU HB2 . 30501 1 13 . 1 1 3 3 LEU HB3 H 1 1.608 0.002 . . . . . . B 813 LEU HB3 . 30501 1 14 . 1 1 3 3 LEU HG H 1 0.925 0.004 . . . . . . B 813 LEU HG . 30501 1 15 . 1 1 3 3 LEU HD11 H 1 0.928 0.003 . . . . . . B 813 LEU HD11 . 30501 1 16 . 1 1 3 3 LEU HD12 H 1 0.928 0.003 . . . . . . B 813 LEU HD12 . 30501 1 17 . 1 1 3 3 LEU HD13 H 1 0.928 0.003 . . . . . . B 813 LEU HD13 . 30501 1 18 . 1 1 3 3 LEU HD21 H 1 0.887 0.001 . . . . . . B 813 LEU HD21 . 30501 1 19 . 1 1 3 3 LEU HD22 H 1 0.887 0.001 . . . . . . B 813 LEU HD22 . 30501 1 20 . 1 1 3 3 LEU HD23 H 1 0.887 0.001 . . . . . . B 813 LEU HD23 . 30501 1 21 . 1 1 3 3 LEU CA C 13 55.571 0.029 . . . . . . B 813 LEU CA . 30501 1 22 . 1 1 3 3 LEU CB C 13 42.306 0.003 . . . . . . B 813 LEU CB . 30501 1 23 . 1 1 3 3 LEU CG C 13 27.008 0.000 . . . . . . B 813 LEU CG . 30501 1 24 . 1 1 3 3 LEU CD1 C 13 24.873 0.000 . . . . . . B 813 LEU CD1 . 30501 1 25 . 1 1 3 3 LEU CD2 C 13 23.647 0.000 . . . . . . B 813 LEU CD2 . 30501 1 26 . 1 1 3 3 LEU N N 15 122.813 0.022 . . . . . . B 813 LEU N . 30501 1 27 . 1 1 4 4 GLY H H 1 8.406 0.001 . . . . . . B 814 GLY H . 30501 1 28 . 1 1 4 4 GLY HA3 H 1 3.981 0.000 . . . . . . B 814 GLY HA3 . 30501 1 29 . 1 1 4 4 GLY CA C 13 45.395 0.000 . . . . . . B 814 GLY CA . 30501 1 30 . 1 1 4 4 GLY N N 15 109.162 0.004 . . . . . . B 814 GLY N . 30501 1 31 . 1 1 5 5 SER H H 1 8.108 0.002 . . . . . . B 815 SER H . 30501 1 32 . 1 1 5 5 SER HA H 1 4.511 0.001 . . . . . . B 815 SER HA . 30501 1 33 . 1 1 5 5 SER HB2 H 1 3.825 0.003 . . . . . . B 815 SER HB2 . 30501 1 34 . 1 1 5 5 SER CA C 13 58.037 0.027 . . . . . . B 815 SER CA . 30501 1 35 . 1 1 5 5 SER CB C 13 64.171 0.015 . . . . . . B 815 SER CB . 30501 1 36 . 1 1 5 5 SER N N 15 115.163 0.008 . . . . . . B 815 SER N . 30501 1 37 . 1 1 6 6 VAL H H 1 8.223 0.002 . . . . . . B 816 VAL H . 30501 1 38 . 1 1 6 6 VAL HA H 1 3.937 0.002 . . . . . . B 816 VAL HA . 30501 1 39 . 1 1 6 6 VAL HB H 1 1.996 0.002 . . . . . . B 816 VAL HB . 30501 1 40 . 1 1 6 6 VAL HG11 H 1 0.933 0.003 . . . . . . B 816 VAL HG11 . 30501 1 41 . 1 1 6 6 VAL HG12 H 1 0.933 0.003 . . . . . . B 816 VAL HG12 . 30501 1 42 . 1 1 6 6 VAL HG13 H 1 0.933 0.003 . . . . . . B 816 VAL HG13 . 30501 1 43 . 1 1 6 6 VAL HG21 H 1 0.592 0.003 . . . . . . B 816 VAL HG21 . 30501 1 44 . 1 1 6 6 VAL HG22 H 1 0.592 0.003 . . . . . . B 816 VAL HG22 . 30501 1 45 . 1 1 6 6 VAL HG23 H 1 0.592 0.003 . . . . . . B 816 VAL HG23 . 30501 1 46 . 1 1 6 6 VAL CA C 13 62.984 0.000 . . . . . . B 816 VAL CA . 30501 1 47 . 1 1 6 6 VAL CB C 13 32.898 0.000 . . . . . . B 816 VAL CB . 30501 1 48 . 1 1 6 6 VAL CG1 C 13 21.346 0.037 . . . . . . B 816 VAL CG1 . 30501 1 49 . 1 1 6 6 VAL CG2 C 13 20.564 0.028 . . . . . . B 816 VAL CG2 . 30501 1 50 . 1 1 6 6 VAL N N 15 123.582 0.008 . . . . . . B 816 VAL N . 30501 1 51 . 1 1 7 7 GLN H H 1 8.452 0.003 . . . . . . B 817 GLN H . 30501 1 52 . 1 1 7 7 GLN HA H 1 4.671 0.005 . . . . . . B 817 GLN HA . 30501 1 53 . 1 1 7 7 GLN HB2 H 1 1.996 0.003 . . . . . . B 817 GLN HB2 . 30501 1 54 . 1 1 7 7 GLN HB3 H 1 1.806 0.005 . . . . . . B 817 GLN HB3 . 30501 1 55 . 1 1 7 7 GLN HG2 H 1 2.189 0.003 . . . . . . B 817 GLN HG2 . 30501 1 56 . 1 1 7 7 GLN HG3 H 1 2.366 0.003 . . . . . . B 817 GLN HG3 . 30501 1 57 . 1 1 7 7 GLN HE21 H 1 6.823 0.004 . . . . . . B 817 GLN HE21 . 30501 1 58 . 1 1 7 7 GLN HE22 H 1 7.408 0.001 . . . . . . B 817 GLN HE22 . 30501 1 59 . 1 1 7 7 GLN CA C 13 54.560 0.018 . . . . . . B 817 GLN CA . 30501 1 60 . 1 1 7 7 GLN CB C 13 30.596 0.026 . . . . . . B 817 GLN CB . 30501 1 61 . 1 1 7 7 GLN CG C 13 33.904 0.013 . . . . . . B 817 GLN CG . 30501 1 62 . 1 1 7 7 GLN N N 15 123.502 0.017 . . . . . . B 817 GLN N . 30501 1 63 . 1 1 7 7 GLN NE2 N 15 111.619 0.026 . . . . . . B 817 GLN NE2 . 30501 1 64 . 1 1 8 8 HIS H H 1 9.170 0.002 . . . . . . B 818 HIS H . 30501 1 65 . 1 1 8 8 HIS HA H 1 4.550 0.003 . . . . . . B 818 HIS HA . 30501 1 66 . 1 1 8 8 HIS HB2 H 1 2.650 0.007 . . . . . . B 818 HIS HB2 . 30501 1 67 . 1 1 8 8 HIS HB3 H 1 3.199 0.006 . . . . . . B 818 HIS HB3 . 30501 1 68 . 1 1 8 8 HIS HD2 H 1 6.740 0.011 . . . . . . B 818 HIS HD2 . 30501 1 69 . 1 1 8 8 HIS HE1 H 1 6.906 0.000 . . . . . . B 818 HIS HE1 . 30501 1 70 . 1 1 8 8 HIS CA C 13 54.430 0.026 . . . . . . B 818 HIS CA . 30501 1 71 . 1 1 8 8 HIS CB C 13 29.622 0.009 . . . . . . B 818 HIS CB . 30501 1 72 . 1 1 8 8 HIS N N 15 125.551 0.008 . . . . . . B 818 HIS N . 30501 1 73 . 1 1 9 9 VAL H H 1 7.656 0.002 . . . . . . B 819 VAL H . 30501 1 74 . 1 1 9 9 VAL HA H 1 3.639 0.002 . . . . . . B 819 VAL HA . 30501 1 75 . 1 1 9 9 VAL HB H 1 1.978 0.004 . . . . . . B 819 VAL HB . 30501 1 76 . 1 1 9 9 VAL HG11 H 1 0.985 0.002 . . . . . . B 819 VAL HG11 . 30501 1 77 . 1 1 9 9 VAL HG12 H 1 0.985 0.002 . . . . . . B 819 VAL HG12 . 30501 1 78 . 1 1 9 9 VAL HG13 H 1 0.985 0.002 . . . . . . B 819 VAL HG13 . 30501 1 79 . 1 1 9 9 VAL HG21 H 1 0.905 0.000 . . . . . . B 819 VAL HG21 . 30501 1 80 . 1 1 9 9 VAL HG22 H 1 0.905 0.000 . . . . . . B 819 VAL HG22 . 30501 1 81 . 1 1 9 9 VAL HG23 H 1 0.905 0.000 . . . . . . B 819 VAL HG23 . 30501 1 82 . 1 1 9 9 VAL CA C 13 65.173 0.013 . . . . . . B 819 VAL CA . 30501 1 83 . 1 1 9 9 VAL CB C 13 31.516 0.052 . . . . . . B 819 VAL CB . 30501 1 84 . 1 1 9 9 VAL CG1 C 13 21.711 0.018 . . . . . . B 819 VAL CG1 . 30501 1 85 . 1 1 9 9 VAL CG2 C 13 21.265 0.021 . . . . . . B 819 VAL CG2 . 30501 1 86 . 1 1 9 9 VAL N N 15 122.266 0.008 . . . . . . B 819 VAL N . 30501 1 87 . 1 1 10 10 GLY H H 1 9.517 0.002 . . . . . . B 820 GLY H . 30501 1 88 . 1 1 10 10 GLY HA2 H 1 3.571 0.003 . . . . . . B 820 GLY HA2 . 30501 1 89 . 1 1 10 10 GLY HA3 H 1 3.933 0.003 . . . . . . B 820 GLY HA3 . 30501 1 90 . 1 1 10 10 GLY CA C 13 44.840 0.044 . . . . . . B 820 GLY CA . 30501 1 91 . 1 1 10 10 GLY N N 15 115.002 0.020 . . . . . . B 820 GLY N . 30501 1 92 . 1 1 11 11 PHE H H 1 8.076 0.000 . . . . . . B 821 PHE H . 30501 1 93 . 1 1 11 11 PHE HA H 1 5.406 0.002 . . . . . . B 821 PHE HA . 30501 1 94 . 1 1 11 11 PHE HB2 H 1 2.470 0.004 . . . . . . B 821 PHE HB2 . 30501 1 95 . 1 1 11 11 PHE HB3 H 1 2.978 0.005 . . . . . . B 821 PHE HB3 . 30501 1 96 . 1 1 11 11 PHE HD1 H 1 6.904 0.000 . . . . . . B 821 PHE HD1 . 30501 1 97 . 1 1 11 11 PHE HD2 H 1 6.904 0.000 . . . . . . B 821 PHE HD2 . 30501 1 98 . 1 1 11 11 PHE HE1 H 1 7.220 0.000 . . . . . . B 821 PHE HE1 . 30501 1 99 . 1 1 11 11 PHE HE2 H 1 7.220 0.000 . . . . . . B 821 PHE HE2 . 30501 1 100 . 1 1 11 11 PHE CA C 13 57.401 0.060 . . . . . . B 821 PHE CA . 30501 1 101 . 1 1 11 11 PHE CB C 13 42.710 0.023 . . . . . . B 821 PHE CB . 30501 1 102 . 1 1 11 11 PHE N N 15 117.149 0.001 . . . . . . B 821 PHE N . 30501 1 103 . 1 1 12 12 LYS H H 1 8.731 0.001 . . . . . . B 822 LYS H . 30501 1 104 . 1 1 12 12 LYS HA H 1 5.286 0.000 . . . . . . B 822 LYS HA . 30501 1 105 . 1 1 12 12 LYS HB2 H 1 1.441 0.001 . . . . . . B 822 LYS HB2 . 30501 1 106 . 1 1 12 12 LYS HB3 H 1 1.313 0.001 . . . . . . B 822 LYS HB3 . 30501 1 107 . 1 1 12 12 LYS HG2 H 1 0.995 0.002 . . . . . . B 822 LYS HG2 . 30501 1 108 . 1 1 12 12 LYS HG3 H 1 1.110 0.001 . . . . . . B 822 LYS HG3 . 30501 1 109 . 1 1 12 12 LYS HD2 H 1 1.508 0.000 . . . . . . B 822 LYS HD2 . 30501 1 110 . 1 1 12 12 LYS HE2 H 1 2.923 0.001 . . . . . . B 822 LYS HE2 . 30501 1 111 . 1 1 12 12 LYS CA C 13 52.328 0.009 . . . . . . B 822 LYS CA . 30501 1 112 . 1 1 12 12 LYS CB C 13 38.199 0.011 . . . . . . B 822 LYS CB . 30501 1 113 . 1 1 12 12 LYS CG C 13 23.933 0.025 . . . . . . B 822 LYS CG . 30501 1 114 . 1 1 12 12 LYS CD C 13 29.931 0.075 . . . . . . B 822 LYS CD . 30501 1 115 . 1 1 12 12 LYS CE C 13 41.843 0.012 . . . . . . B 822 LYS CE . 30501 1 116 . 1 1 12 12 LYS N N 15 121.509 0.016 . . . . . . B 822 LYS N . 30501 1 117 . 1 1 13 13 CYS H H 1 8.558 0.000 . . . . . . B 823 CYS H . 30501 1 118 . 1 1 13 13 CYS HA H 1 4.424 0.000 . . . . . . B 823 CYS HA . 30501 1 119 . 1 1 13 13 CYS HB2 H 1 3.406 0.002 . . . . . . B 823 CYS HB2 . 30501 1 120 . 1 1 13 13 CYS HB3 H 1 2.761 0.002 . . . . . . B 823 CYS HB3 . 30501 1 121 . 1 1 13 13 CYS CA C 13 58.907 0.007 . . . . . . B 823 CYS CA . 30501 1 122 . 1 1 13 13 CYS CB C 13 31.573 0.026 . . . . . . B 823 CYS CB . 30501 1 123 . 1 1 13 13 CYS N N 15 125.961 0.002 . . . . . . B 823 CYS N . 30501 1 124 . 1 1 14 14 ASP H H 1 9.544 0.000 . . . . . . B 824 ASP H . 30501 1 125 . 1 1 14 14 ASP HA H 1 4.323 0.000 . . . . . . B 824 ASP HA . 30501 1 126 . 1 1 14 14 ASP HB2 H 1 1.860 0.000 . . . . . . B 824 ASP HB2 . 30501 1 127 . 1 1 14 14 ASP HB3 H 1 2.359 0.000 . . . . . . B 824 ASP HB3 . 30501 1 128 . 1 1 14 14 ASP CA C 13 57.909 0.004 . . . . . . B 824 ASP CA . 30501 1 129 . 1 1 14 14 ASP CB C 13 42.997 0.034 . . . . . . B 824 ASP CB . 30501 1 130 . 1 1 14 14 ASP N N 15 131.076 0.001 . . . . . . B 824 ASP N . 30501 1 131 . 1 1 15 15 ASN H H 1 9.275 0.002 . . . . . . B 825 ASN H . 30501 1 132 . 1 1 15 15 ASN HA H 1 4.963 0.001 . . . . . . B 825 ASN HA . 30501 1 133 . 1 1 15 15 ASN HB2 H 1 3.716 0.005 . . . . . . B 825 ASN HB2 . 30501 1 134 . 1 1 15 15 ASN HB3 H 1 2.525 0.001 . . . . . . B 825 ASN HB3 . 30501 1 135 . 1 1 15 15 ASN HD21 H 1 7.130 0.000 . . . . . . B 825 ASN HD21 . 30501 1 136 . 1 1 15 15 ASN HD22 H 1 8.945 0.000 . . . . . . B 825 ASN HD22 . 30501 1 137 . 1 1 15 15 ASN CA C 13 55.979 0.018 . . . . . . B 825 ASN CA . 30501 1 138 . 1 1 15 15 ASN CB C 13 40.667 0.018 . . . . . . B 825 ASN CB . 30501 1 139 . 1 1 15 15 ASN N N 15 118.025 0.016 . . . . . . B 825 ASN N . 30501 1 140 . 1 1 15 15 ASN ND2 N 15 118.255 0.007 . . . . . . B 825 ASN ND2 . 30501 1 141 . 1 1 16 16 CYS H H 1 8.648 0.001 . . . . . . B 826 CYS H . 30501 1 142 . 1 1 16 16 CYS HA H 1 4.840 0.001 . . . . . . B 826 CYS HA . 30501 1 143 . 1 1 16 16 CYS HB2 H 1 3.256 0.002 . . . . . . B 826 CYS HB2 . 30501 1 144 . 1 1 16 16 CYS HB3 H 1 2.712 0.002 . . . . . . B 826 CYS HB3 . 30501 1 145 . 1 1 16 16 CYS CA C 13 59.773 0.013 . . . . . . B 826 CYS CA . 30501 1 146 . 1 1 16 16 CYS CB C 13 32.465 0.010 . . . . . . B 826 CYS CB . 30501 1 147 . 1 1 16 16 CYS N N 15 118.759 0.015 . . . . . . B 826 CYS N . 30501 1 148 . 1 1 17 17 GLY H H 1 7.657 0.000 . . . . . . B 827 GLY H . 30501 1 149 . 1 1 17 17 GLY HA2 H 1 3.854 0.002 . . . . . . B 827 GLY HA2 . 30501 1 150 . 1 1 17 17 GLY HA3 H 1 4.211 0.002 . . . . . . B 827 GLY HA3 . 30501 1 151 . 1 1 17 17 GLY CA C 13 46.174 0.027 . . . . . . B 827 GLY CA . 30501 1 152 . 1 1 17 17 GLY N N 15 111.854 0.002 . . . . . . B 827 GLY N . 30501 1 153 . 1 1 18 18 ILE H H 1 8.569 0.001 . . . . . . B 828 ILE H . 30501 1 154 . 1 1 18 18 ILE HA H 1 4.120 0.000 . . . . . . B 828 ILE HA . 30501 1 155 . 1 1 18 18 ILE HB H 1 2.079 0.002 . . . . . . B 828 ILE HB . 30501 1 156 . 1 1 18 18 ILE HG12 H 1 1.501 0.002 . . . . . . B 828 ILE HG12 . 30501 1 157 . 1 1 18 18 ILE HG13 H 1 1.325 0.001 . . . . . . B 828 ILE HG13 . 30501 1 158 . 1 1 18 18 ILE HG21 H 1 0.964 0.002 . . . . . . B 828 ILE HG21 . 30501 1 159 . 1 1 18 18 ILE HG22 H 1 0.964 0.002 . . . . . . B 828 ILE HG22 . 30501 1 160 . 1 1 18 18 ILE HG23 H 1 0.964 0.002 . . . . . . B 828 ILE HG23 . 30501 1 161 . 1 1 18 18 ILE HD11 H 1 1.016 0.002 . . . . . . B 828 ILE HD11 . 30501 1 162 . 1 1 18 18 ILE HD12 H 1 1.016 0.002 . . . . . . B 828 ILE HD12 . 30501 1 163 . 1 1 18 18 ILE HD13 H 1 1.016 0.002 . . . . . . B 828 ILE HD13 . 30501 1 164 . 1 1 18 18 ILE CA C 13 62.839 0.000 . . . . . . B 828 ILE CA . 30501 1 165 . 1 1 18 18 ILE CB C 13 38.449 0.015 . . . . . . B 828 ILE CB . 30501 1 166 . 1 1 18 18 ILE CG1 C 13 29.587 0.013 . . . . . . B 828 ILE CG1 . 30501 1 167 . 1 1 18 18 ILE CG2 C 13 18.529 0.016 . . . . . . B 828 ILE CG2 . 30501 1 168 . 1 1 18 18 ILE CD1 C 13 14.420 0.000 . . . . . . B 828 ILE CD1 . 30501 1 169 . 1 1 18 18 ILE N N 15 125.171 0.025 . . . . . . B 828 ILE N . 30501 1 170 . 1 1 19 19 GLU H H 1 7.656 0.001 . . . . . . B 829 GLU H . 30501 1 171 . 1 1 19 19 GLU HA H 1 4.820 0.002 . . . . . . B 829 GLU HA . 30501 1 172 . 1 1 19 19 GLU HB2 H 1 1.772 0.000 . . . . . . B 829 GLU HB2 . 30501 1 173 . 1 1 19 19 GLU HB3 H 1 1.883 0.000 . . . . . . B 829 GLU HB3 . 30501 1 174 . 1 1 19 19 GLU CA C 13 53.118 0.009 . . . . . . B 829 GLU CA . 30501 1 175 . 1 1 19 19 GLU CB C 13 33.211 0.032 . . . . . . B 829 GLU CB . 30501 1 176 . 1 1 19 19 GLU N N 15 123.081 0.024 . . . . . . B 829 GLU N . 30501 1 177 . 1 1 20 20 PRO HA H 1 5.206 0.002 . . . . . . B 830 PRO HA . 30501 1 178 . 1 1 20 20 PRO HB2 H 1 2.007 0.000 . . . . . . B 830 PRO HB2 . 30501 1 179 . 1 1 20 20 PRO HB3 H 1 2.200 0.000 . . . . . . B 830 PRO HB3 . 30501 1 180 . 1 1 20 20 PRO HG2 H 1 2.438 0.000 . . . . . . B 830 PRO HG2 . 30501 1 181 . 1 1 20 20 PRO HG3 H 1 1.800 0.006 . . . . . . B 830 PRO HG3 . 30501 1 182 . 1 1 20 20 PRO HD2 H 1 3.718 0.000 . . . . . . B 830 PRO HD2 . 30501 1 183 . 1 1 20 20 PRO HD3 H 1 3.544 0.006 . . . . . . B 830 PRO HD3 . 30501 1 184 . 1 1 20 20 PRO CA C 13 62.522 0.016 . . . . . . B 830 PRO CA . 30501 1 185 . 1 1 20 20 PRO CB C 13 34.653 0.024 . . . . . . B 830 PRO CB . 30501 1 186 . 1 1 20 20 PRO CG C 13 34.186 0.010 . . . . . . B 830 PRO CG . 30501 1 187 . 1 1 20 20 PRO CD C 13 49.869 0.004 . . . . . . B 830 PRO CD . 30501 1 188 . 1 1 21 21 ILE H H 1 6.899 0.002 . . . . . . B 831 ILE H . 30501 1 189 . 1 1 21 21 ILE HA H 1 3.749 0.002 . . . . . . B 831 ILE HA . 30501 1 190 . 1 1 21 21 ILE HB H 1 1.201 0.003 . . . . . . B 831 ILE HB . 30501 1 191 . 1 1 21 21 ILE HG12 H 1 0.701 0.004 . . . . . . B 831 ILE HG12 . 30501 1 192 . 1 1 21 21 ILE HG13 H 1 1.778 0.002 . . . . . . B 831 ILE HG13 . 30501 1 193 . 1 1 21 21 ILE HG21 H 1 0.668 0.006 . . . . . . B 831 ILE HG21 . 30501 1 194 . 1 1 21 21 ILE HG22 H 1 0.668 0.006 . . . . . . B 831 ILE HG22 . 30501 1 195 . 1 1 21 21 ILE HG23 H 1 0.668 0.006 . . . . . . B 831 ILE HG23 . 30501 1 196 . 1 1 21 21 ILE HD11 H 1 0.364 0.002 . . . . . . B 831 ILE HD11 . 30501 1 197 . 1 1 21 21 ILE HD12 H 1 0.364 0.002 . . . . . . B 831 ILE HD12 . 30501 1 198 . 1 1 21 21 ILE HD13 H 1 0.364 0.002 . . . . . . B 831 ILE HD13 . 30501 1 199 . 1 1 21 21 ILE CA C 13 63.968 0.001 . . . . . . B 831 ILE CA . 30501 1 200 . 1 1 21 21 ILE CB C 13 40.387 0.000 . . . . . . B 831 ILE CB . 30501 1 201 . 1 1 21 21 ILE CG1 C 13 29.871 0.022 . . . . . . B 831 ILE CG1 . 30501 1 202 . 1 1 21 21 ILE CG2 C 13 17.672 0.004 . . . . . . B 831 ILE CG2 . 30501 1 203 . 1 1 21 21 ILE CD1 C 13 14.026 0.003 . . . . . . B 831 ILE CD1 . 30501 1 204 . 1 1 21 21 ILE N N 15 120.078 0.044 . . . . . . B 831 ILE N . 30501 1 205 . 1 1 22 22 GLN H H 1 8.701 0.002 . . . . . . B 832 GLN H . 30501 1 206 . 1 1 22 22 GLN HA H 1 5.228 0.003 . . . . . . B 832 GLN HA . 30501 1 207 . 1 1 22 22 GLN HB2 H 1 2.045 0.002 . . . . . . B 832 GLN HB2 . 30501 1 208 . 1 1 22 22 GLN HB3 H 1 2.116 0.004 . . . . . . B 832 GLN HB3 . 30501 1 209 . 1 1 22 22 GLN HG2 H 1 2.370 0.001 . . . . . . B 832 GLN HG2 . 30501 1 210 . 1 1 22 22 GLN HG3 H 1 2.218 0.001 . . . . . . B 832 GLN HG3 . 30501 1 211 . 1 1 22 22 GLN HE21 H 1 7.644 0.001 . . . . . . B 832 GLN HE21 . 30501 1 212 . 1 1 22 22 GLN HE22 H 1 6.892 0.001 . . . . . . B 832 GLN HE22 . 30501 1 213 . 1 1 22 22 GLN CA C 13 54.482 0.018 . . . . . . B 832 GLN CA . 30501 1 214 . 1 1 22 22 GLN CB C 13 30.926 0.009 . . . . . . B 832 GLN CB . 30501 1 215 . 1 1 22 22 GLN CG C 13 34.248 0.000 . . . . . . B 832 GLN CG . 30501 1 216 . 1 1 22 22 GLN N N 15 129.022 0.014 . . . . . . B 832 GLN N . 30501 1 217 . 1 1 22 22 GLN NE2 N 15 112.077 0.024 . . . . . . B 832 GLN NE2 . 30501 1 218 . 1 1 23 23 GLY H H 1 9.285 0.002 . . . . . . B 833 GLY H . 30501 1 219 . 1 1 23 23 GLY HA2 H 1 3.768 0.003 . . . . . . B 833 GLY HA2 . 30501 1 220 . 1 1 23 23 GLY HA3 H 1 4.489 0.003 . . . . . . B 833 GLY HA3 . 30501 1 221 . 1 1 23 23 GLY CA C 13 45.056 0.021 . . . . . . B 833 GLY CA . 30501 1 222 . 1 1 23 23 GLY N N 15 114.999 0.026 . . . . . . B 833 GLY N . 30501 1 223 . 1 1 24 24 VAL H H 1 8.436 0.001 . . . . . . B 834 VAL H . 30501 1 224 . 1 1 24 24 VAL HA H 1 3.657 0.002 . . . . . . B 834 VAL HA . 30501 1 225 . 1 1 24 24 VAL HB H 1 1.891 0.003 . . . . . . B 834 VAL HB . 30501 1 226 . 1 1 24 24 VAL HG11 H 1 0.580 0.003 . . . . . . B 834 VAL HG11 . 30501 1 227 . 1 1 24 24 VAL HG12 H 1 0.580 0.003 . . . . . . B 834 VAL HG12 . 30501 1 228 . 1 1 24 24 VAL HG13 H 1 0.580 0.003 . . . . . . B 834 VAL HG13 . 30501 1 229 . 1 1 24 24 VAL HG21 H 1 0.028 0.002 . . . . . . B 834 VAL HG21 . 30501 1 230 . 1 1 24 24 VAL HG22 H 1 0.028 0.002 . . . . . . B 834 VAL HG22 . 30501 1 231 . 1 1 24 24 VAL HG23 H 1 0.028 0.002 . . . . . . B 834 VAL HG23 . 30501 1 232 . 1 1 24 24 VAL CA C 13 63.083 0.000 . . . . . . B 834 VAL CA . 30501 1 233 . 1 1 24 24 VAL CB C 13 32.536 0.000 . . . . . . B 834 VAL CB . 30501 1 234 . 1 1 24 24 VAL CG1 C 13 22.441 0.005 . . . . . . B 834 VAL CG1 . 30501 1 235 . 1 1 24 24 VAL CG2 C 13 20.488 0.021 . . . . . . B 834 VAL CG2 . 30501 1 236 . 1 1 24 24 VAL N N 15 126.420 0.027 . . . . . . B 834 VAL N . 30501 1 237 . 1 1 25 25 ARG H H 1 7.679 0.002 . . . . . . B 835 ARG H . 30501 1 238 . 1 1 25 25 ARG HA H 1 4.340 0.002 . . . . . . B 835 ARG HA . 30501 1 239 . 1 1 25 25 ARG HB2 H 1 -0.382 0.008 . . . . . . B 835 ARG HB2 . 30501 1 240 . 1 1 25 25 ARG HB3 H 1 1.020 0.005 . . . . . . B 835 ARG HB3 . 30501 1 241 . 1 1 25 25 ARG CA C 13 53.440 0.024 . . . . . . B 835 ARG CA . 30501 1 242 . 1 1 25 25 ARG CB C 13 30.436 0.044 . . . . . . B 835 ARG CB . 30501 1 243 . 1 1 25 25 ARG N N 15 126.473 0.008 . . . . . . B 835 ARG N . 30501 1 244 . 1 1 26 26 TRP H H 1 9.353 0.001 . . . . . . B 836 TRP H . 30501 1 245 . 1 1 26 26 TRP HA H 1 4.746 0.002 . . . . . . B 836 TRP HA . 30501 1 246 . 1 1 26 26 TRP HB2 H 1 3.175 0.004 . . . . . . B 836 TRP HB2 . 30501 1 247 . 1 1 26 26 TRP HB3 H 1 3.018 0.003 . . . . . . B 836 TRP HB3 . 30501 1 248 . 1 1 26 26 TRP HE1 H 1 11.038 0.001 . . . . . . B 836 TRP HE1 . 30501 1 249 . 1 1 26 26 TRP CA C 13 56.082 0.012 . . . . . . B 836 TRP CA . 30501 1 250 . 1 1 26 26 TRP CB C 13 30.920 0.000 . . . . . . B 836 TRP CB . 30501 1 251 . 1 1 26 26 TRP N N 15 128.923 0.012 . . . . . . B 836 TRP N . 30501 1 252 . 1 1 26 26 TRP NE1 N 15 131.938 0.017 . . . . . . B 836 TRP NE1 . 30501 1 253 . 1 1 27 27 HIS H H 1 9.267 0.001 . . . . . . B 837 HIS H . 30501 1 254 . 1 1 27 27 HIS HA H 1 5.557 0.002 . . . . . . B 837 HIS HA . 30501 1 255 . 1 1 27 27 HIS HB2 H 1 3.023 0.001 . . . . . . B 837 HIS HB2 . 30501 1 256 . 1 1 27 27 HIS HB3 H 1 2.642 0.001 . . . . . . B 837 HIS HB3 . 30501 1 257 . 1 1 27 27 HIS HD2 H 1 7.283 0.000 . . . . . . B 837 HIS HD2 . 30501 1 258 . 1 1 27 27 HIS CA C 13 53.743 0.000 . . . . . . B 837 HIS CA . 30501 1 259 . 1 1 27 27 HIS CB C 13 32.452 0.000 . . . . . . B 837 HIS CB . 30501 1 260 . 1 1 27 27 HIS N N 15 124.515 0.006 . . . . . . B 837 HIS N . 30501 1 261 . 1 1 28 28 CYS H H 1 8.462 0.002 . . . . . . B 838 CYS H . 30501 1 262 . 1 1 28 28 CYS HA H 1 4.599 0.001 . . . . . . B 838 CYS HA . 30501 1 263 . 1 1 28 28 CYS HB2 H 1 3.143 0.003 . . . . . . B 838 CYS HB2 . 30501 1 264 . 1 1 28 28 CYS HB3 H 1 2.458 0.001 . . . . . . B 838 CYS HB3 . 30501 1 265 . 1 1 28 28 CYS CA C 13 61.517 0.031 . . . . . . B 838 CYS CA . 30501 1 266 . 1 1 28 28 CYS CB C 13 29.693 0.023 . . . . . . B 838 CYS CB . 30501 1 267 . 1 1 28 28 CYS N N 15 128.732 0.011 . . . . . . B 838 CYS N . 30501 1 268 . 1 1 29 29 GLN H H 1 9.144 0.001 . . . . . . B 839 GLN H . 30501 1 269 . 1 1 29 29 GLN HA H 1 4.470 0.002 . . . . . . B 839 GLN HA . 30501 1 270 . 1 1 29 29 GLN HB2 H 1 2.180 0.002 . . . . . . B 839 GLN HB2 . 30501 1 271 . 1 1 29 29 GLN HB3 H 1 2.051 0.003 . . . . . . B 839 GLN HB3 . 30501 1 272 . 1 1 29 29 GLN HG2 H 1 2.461 0.000 . . . . . . B 839 GLN HG2 . 30501 1 273 . 1 1 29 29 GLN HG3 H 1 2.422 0.001 . . . . . . B 839 GLN HG3 . 30501 1 274 . 1 1 29 29 GLN HE21 H 1 6.842 0.000 . . . . . . B 839 GLN HE21 . 30501 1 275 . 1 1 29 29 GLN HE22 H 1 7.451 0.000 . . . . . . B 839 GLN HE22 . 30501 1 276 . 1 1 29 29 GLN CA C 13 56.970 0.002 . . . . . . B 839 GLN CA . 30501 1 277 . 1 1 29 29 GLN CB C 13 30.992 0.005 . . . . . . B 839 GLN CB . 30501 1 278 . 1 1 29 29 GLN CG C 13 34.308 0.010 . . . . . . B 839 GLN CG . 30501 1 279 . 1 1 29 29 GLN N N 15 127.253 0.005 . . . . . . B 839 GLN N . 30501 1 280 . 1 1 29 29 GLN NE2 N 15 111.708 0.001 . . . . . . B 839 GLN NE2 . 30501 1 281 . 1 1 30 30 ASP H H 1 8.903 0.001 . . . . . . B 840 ASP H . 30501 1 282 . 1 1 30 30 ASP HA H 1 4.703 0.001 . . . . . . B 840 ASP HA . 30501 1 283 . 1 1 30 30 ASP HB2 H 1 1.848 0.003 . . . . . . B 840 ASP HB2 . 30501 1 284 . 1 1 30 30 ASP HB3 H 1 1.247 0.004 . . . . . . B 840 ASP HB3 . 30501 1 285 . 1 1 30 30 ASP CA C 13 55.739 0.010 . . . . . . B 840 ASP CA . 30501 1 286 . 1 1 30 30 ASP CB C 13 43.641 0.018 . . . . . . B 840 ASP CB . 30501 1 287 . 1 1 30 30 ASP N N 15 122.450 0.002 . . . . . . B 840 ASP N . 30501 1 288 . 1 1 31 31 CYS H H 1 7.725 0.001 . . . . . . B 841 CYS H . 30501 1 289 . 1 1 31 31 CYS HA H 1 4.410 0.001 . . . . . . B 841 CYS HA . 30501 1 290 . 1 1 31 31 CYS HB2 H 1 2.852 0.001 . . . . . . B 841 CYS HB2 . 30501 1 291 . 1 1 31 31 CYS HB3 H 1 2.747 0.001 . . . . . . B 841 CYS HB3 . 30501 1 292 . 1 1 31 31 CYS CA C 13 64.870 0.000 . . . . . . B 841 CYS CA . 30501 1 293 . 1 1 31 31 CYS CB C 13 29.203 0.002 . . . . . . B 841 CYS CB . 30501 1 294 . 1 1 31 31 CYS N N 15 126.327 0.007 . . . . . . B 841 CYS N . 30501 1 295 . 1 1 32 32 PRO HG2 H 1 2.174 0.002 . . . . . . B 842 PRO HG2 . 30501 1 296 . 1 1 32 32 PRO HG3 H 1 2.106 0.000 . . . . . . B 842 PRO HG3 . 30501 1 297 . 1 1 32 32 PRO HD2 H 1 3.923 0.000 . . . . . . B 842 PRO HD2 . 30501 1 298 . 1 1 32 32 PRO HD3 H 1 3.672 0.000 . . . . . . B 842 PRO HD3 . 30501 1 299 . 1 1 32 32 PRO CG C 13 27.898 0.015 . . . . . . B 842 PRO CG . 30501 1 300 . 1 1 32 32 PRO CD C 13 50.915 0.002 . . . . . . B 842 PRO CD . 30501 1 301 . 1 1 33 33 PRO HA H 1 4.354 0.001 . . . . . . B 843 PRO HA . 30501 1 302 . 1 1 33 33 PRO HB2 H 1 2.402 0.008 . . . . . . B 843 PRO HB2 . 30501 1 303 . 1 1 33 33 PRO HB3 H 1 2.017 0.003 . . . . . . B 843 PRO HB3 . 30501 1 304 . 1 1 33 33 PRO HG2 H 1 2.100 0.001 . . . . . . B 843 PRO HG2 . 30501 1 305 . 1 1 33 33 PRO HD2 H 1 3.806 0.000 . . . . . . B 843 PRO HD2 . 30501 1 306 . 1 1 33 33 PRO CA C 13 65.096 0.003 . . . . . . B 843 PRO CA . 30501 1 307 . 1 1 33 33 PRO CB C 13 31.961 0.013 . . . . . . B 843 PRO CB . 30501 1 308 . 1 1 33 33 PRO CG C 13 27.484 0.000 . . . . . . B 843 PRO CG . 30501 1 309 . 1 1 33 33 PRO CD C 13 50.694 0.000 . . . . . . B 843 PRO CD . 30501 1 310 . 1 1 34 34 GLU H H 1 9.086 0.001 . . . . . . B 844 GLU H . 30501 1 311 . 1 1 34 34 GLU HA H 1 4.227 0.001 . . . . . . B 844 GLU HA . 30501 1 312 . 1 1 34 34 GLU HB2 H 1 2.093 0.000 . . . . . . B 844 GLU HB2 . 30501 1 313 . 1 1 34 34 GLU HB3 H 1 2.046 0.004 . . . . . . B 844 GLU HB3 . 30501 1 314 . 1 1 34 34 GLU HG2 H 1 2.272 0.001 . . . . . . B 844 GLU HG2 . 30501 1 315 . 1 1 34 34 GLU HG3 H 1 2.308 0.000 . . . . . . B 844 GLU HG3 . 30501 1 316 . 1 1 34 34 GLU CA C 13 58.267 0.004 . . . . . . B 844 GLU CA . 30501 1 317 . 1 1 34 34 GLU CB C 13 28.524 0.004 . . . . . . B 844 GLU CB . 30501 1 318 . 1 1 34 34 GLU CG C 13 36.350 0.026 . . . . . . B 844 GLU CG . 30501 1 319 . 1 1 34 34 GLU N N 15 116.776 0.006 . . . . . . B 844 GLU N . 30501 1 320 . 1 1 35 35 MET H H 1 8.159 0.000 . . . . . . B 845 MET H . 30501 1 321 . 1 1 35 35 MET HA H 1 4.701 0.001 . . . . . . B 845 MET HA . 30501 1 322 . 1 1 35 35 MET HB2 H 1 2.106 0.000 . . . . . . B 845 MET HB2 . 30501 1 323 . 1 1 35 35 MET HB3 H 1 1.909 0.000 . . . . . . B 845 MET HB3 . 30501 1 324 . 1 1 35 35 MET HG2 H 1 2.428 0.002 . . . . . . B 845 MET HG2 . 30501 1 325 . 1 1 35 35 MET HG3 H 1 2.532 0.002 . . . . . . B 845 MET HG3 . 30501 1 326 . 1 1 35 35 MET HE1 H 1 2.146 0.003 . . . . . . B 845 MET HE1 . 30501 1 327 . 1 1 35 35 MET HE2 H 1 2.146 0.003 . . . . . . B 845 MET HE2 . 30501 1 328 . 1 1 35 35 MET HE3 H 1 2.146 0.003 . . . . . . B 845 MET HE3 . 30501 1 329 . 1 1 35 35 MET CA C 13 53.942 0.009 . . . . . . B 845 MET CA . 30501 1 330 . 1 1 35 35 MET CB C 13 34.542 0.000 . . . . . . B 845 MET CB . 30501 1 331 . 1 1 35 35 MET CG C 13 32.217 0.000 . . . . . . B 845 MET CG . 30501 1 332 . 1 1 35 35 MET CE C 13 17.399 0.000 . . . . . . B 845 MET CE . 30501 1 333 . 1 1 35 35 MET N N 15 120.182 0.003 . . . . . . B 845 MET N . 30501 1 334 . 1 1 36 36 SER H H 1 7.948 0.003 . . . . . . B 846 SER H . 30501 1 335 . 1 1 36 36 SER HA H 1 4.340 0.003 . . . . . . B 846 SER HA . 30501 1 336 . 1 1 36 36 SER HB2 H 1 4.030 0.001 . . . . . . B 846 SER HB2 . 30501 1 337 . 1 1 36 36 SER HB3 H 1 3.622 0.001 . . . . . . B 846 SER HB3 . 30501 1 338 . 1 1 36 36 SER CA C 13 58.436 0.000 . . . . . . B 846 SER CA . 30501 1 339 . 1 1 36 36 SER CB C 13 63.936 0.062 . . . . . . B 846 SER CB . 30501 1 340 . 1 1 36 36 SER N N 15 115.144 0.025 . . . . . . B 846 SER N . 30501 1 341 . 1 1 37 37 LEU H H 1 8.613 0.004 . . . . . . B 847 LEU H . 30501 1 342 . 1 1 37 37 LEU HA H 1 4.666 0.000 . . . . . . B 847 LEU HA . 30501 1 343 . 1 1 37 37 LEU HB2 H 1 1.198 0.003 . . . . . . B 847 LEU HB2 . 30501 1 344 . 1 1 37 37 LEU HB3 H 1 1.365 0.003 . . . . . . B 847 LEU HB3 . 30501 1 345 . 1 1 37 37 LEU HG H 1 1.383 0.002 . . . . . . B 847 LEU HG . 30501 1 346 . 1 1 37 37 LEU HD11 H 1 0.560 0.001 . . . . . . B 847 LEU HD11 . 30501 1 347 . 1 1 37 37 LEU HD12 H 1 0.560 0.001 . . . . . . B 847 LEU HD12 . 30501 1 348 . 1 1 37 37 LEU HD13 H 1 0.560 0.001 . . . . . . B 847 LEU HD13 . 30501 1 349 . 1 1 37 37 LEU HD21 H 1 0.365 0.000 . . . . . . B 847 LEU HD21 . 30501 1 350 . 1 1 37 37 LEU HD22 H 1 0.365 0.000 . . . . . . B 847 LEU HD22 . 30501 1 351 . 1 1 37 37 LEU HD23 H 1 0.365 0.000 . . . . . . B 847 LEU HD23 . 30501 1 352 . 1 1 37 37 LEU CA C 13 52.020 0.003 . . . . . . B 847 LEU CA . 30501 1 353 . 1 1 37 37 LEU CB C 13 42.029 0.008 . . . . . . B 847 LEU CB . 30501 1 354 . 1 1 37 37 LEU CG C 13 27.379 0.000 . . . . . . B 847 LEU CG . 30501 1 355 . 1 1 37 37 LEU CD1 C 13 23.137 0.058 . . . . . . B 847 LEU CD1 . 30501 1 356 . 1 1 37 37 LEU CD2 C 13 23.574 0.004 . . . . . . B 847 LEU CD2 . 30501 1 357 . 1 1 37 37 LEU N N 15 134.763 0.012 . . . . . . B 847 LEU N . 30501 1 358 . 1 1 38 38 ASP H H 1 8.813 0.000 . . . . . . B 848 ASP H . 30501 1 359 . 1 1 38 38 ASP HA H 1 5.733 0.000 . . . . . . B 848 ASP HA . 30501 1 360 . 1 1 38 38 ASP HB2 H 1 2.106 0.003 . . . . . . B 848 ASP HB2 . 30501 1 361 . 1 1 38 38 ASP HB3 H 1 1.867 0.002 . . . . . . B 848 ASP HB3 . 30501 1 362 . 1 1 38 38 ASP CA C 13 51.991 0.000 . . . . . . B 848 ASP CA . 30501 1 363 . 1 1 38 38 ASP CB C 13 46.874 0.018 . . . . . . B 848 ASP CB . 30501 1 364 . 1 1 38 38 ASP N N 15 120.409 0.001 . . . . . . B 848 ASP N . 30501 1 365 . 1 1 39 39 PHE H H 1 9.514 0.001 . . . . . . B 849 PHE H . 30501 1 366 . 1 1 39 39 PHE HA H 1 6.368 0.003 . . . . . . B 849 PHE HA . 30501 1 367 . 1 1 39 39 PHE HB2 H 1 3.194 0.004 . . . . . . B 849 PHE HB2 . 30501 1 368 . 1 1 39 39 PHE HB3 H 1 2.525 0.001 . . . . . . B 849 PHE HB3 . 30501 1 369 . 1 1 39 39 PHE HD1 H 1 7.125 0.002 . . . . . . B 849 PHE HD1 . 30501 1 370 . 1 1 39 39 PHE HD2 H 1 7.125 0.002 . . . . . . B 849 PHE HD2 . 30501 1 371 . 1 1 39 39 PHE HE1 H 1 6.665 0.000 . . . . . . B 849 PHE HE1 . 30501 1 372 . 1 1 39 39 PHE HE2 H 1 6.665 0.000 . . . . . . B 849 PHE HE2 . 30501 1 373 . 1 1 39 39 PHE CA C 13 54.818 0.022 . . . . . . B 849 PHE CA . 30501 1 374 . 1 1 39 39 PHE CB C 13 43.446 0.001 . . . . . . B 849 PHE CB . 30501 1 375 . 1 1 39 39 PHE N N 15 117.853 0.010 . . . . . . B 849 PHE N . 30501 1 376 . 1 1 40 40 CYS H H 1 9.314 0.001 . . . . . . B 850 CYS H . 30501 1 377 . 1 1 40 40 CYS HA H 1 5.025 0.002 . . . . . . B 850 CYS HA . 30501 1 378 . 1 1 40 40 CYS HB2 H 1 3.678 0.000 . . . . . . B 850 CYS HB2 . 30501 1 379 . 1 1 40 40 CYS HB3 H 1 2.834 0.003 . . . . . . B 850 CYS HB3 . 30501 1 380 . 1 1 40 40 CYS CA C 13 57.638 0.039 . . . . . . B 850 CYS CA . 30501 1 381 . 1 1 40 40 CYS CB C 13 31.922 0.010 . . . . . . B 850 CYS CB . 30501 1 382 . 1 1 40 40 CYS N N 15 121.373 0.007 . . . . . . B 850 CYS N . 30501 1 383 . 1 1 41 41 ASP H H 1 9.623 0.000 . . . . . . B 851 ASP H . 30501 1 384 . 1 1 41 41 ASP HA H 1 4.586 0.002 . . . . . . B 851 ASP HA . 30501 1 385 . 1 1 41 41 ASP HB2 H 1 3.149 0.000 . . . . . . B 851 ASP HB2 . 30501 1 386 . 1 1 41 41 ASP HB3 H 1 2.858 0.002 . . . . . . B 851 ASP HB3 . 30501 1 387 . 1 1 41 41 ASP CA C 13 58.515 0.019 . . . . . . B 851 ASP CA . 30501 1 388 . 1 1 41 41 ASP CB C 13 42.722 0.009 . . . . . . B 851 ASP CB . 30501 1 389 . 1 1 41 41 ASP N N 15 119.436 0.013 . . . . . . B 851 ASP N . 30501 1 390 . 1 1 42 42 SER H H 1 8.636 0.002 . . . . . . B 852 SER H . 30501 1 391 . 1 1 42 42 SER HA H 1 4.336 0.002 . . . . . . B 852 SER HA . 30501 1 392 . 1 1 42 42 SER HB2 H 1 4.154 0.001 . . . . . . B 852 SER HB2 . 30501 1 393 . 1 1 42 42 SER HB3 H 1 4.039 0.002 . . . . . . B 852 SER HB3 . 30501 1 394 . 1 1 42 42 SER CA C 13 61.479 0.059 . . . . . . B 852 SER CA . 30501 1 395 . 1 1 42 42 SER CB C 13 63.174 0.000 . . . . . . B 852 SER CB . 30501 1 396 . 1 1 42 42 SER N N 15 115.166 0.004 . . . . . . B 852 SER N . 30501 1 397 . 1 1 43 43 CYS H H 1 8.100 0.000 . . . . . . B 853 CYS H . 30501 1 398 . 1 1 43 43 CYS HA H 1 4.293 0.002 . . . . . . B 853 CYS HA . 30501 1 399 . 1 1 43 43 CYS HB2 H 1 3.051 0.000 . . . . . . B 853 CYS HB2 . 30501 1 400 . 1 1 43 43 CYS HB3 H 1 3.102 0.002 . . . . . . B 853 CYS HB3 . 30501 1 401 . 1 1 43 43 CYS CA C 13 61.323 0.015 . . . . . . B 853 CYS CA . 30501 1 402 . 1 1 43 43 CYS CB C 13 31.448 0.005 . . . . . . B 853 CYS CB . 30501 1 403 . 1 1 43 43 CYS N N 15 121.619 0.002 . . . . . . B 853 CYS N . 30501 1 404 . 1 1 44 44 SER H H 1 7.521 0.001 . . . . . . B 854 SER H . 30501 1 405 . 1 1 44 44 SER HA H 1 4.588 0.000 . . . . . . B 854 SER HA . 30501 1 406 . 1 1 44 44 SER HB2 H 1 3.227 0.002 . . . . . . B 854 SER HB2 . 30501 1 407 . 1 1 44 44 SER HB3 H 1 2.428 0.000 . . . . . . B 854 SER HB3 . 30501 1 408 . 1 1 44 44 SER CA C 13 58.509 0.006 . . . . . . B 854 SER CA . 30501 1 409 . 1 1 44 44 SER CB C 13 62.159 0.002 . . . . . . B 854 SER CB . 30501 1 410 . 1 1 44 44 SER N N 15 116.176 0.017 . . . . . . B 854 SER N . 30501 1 411 . 1 1 45 45 ASP H H 1 7.617 0.000 . . . . . . B 855 ASP H . 30501 1 412 . 1 1 45 45 ASP HA H 1 4.581 0.004 . . . . . . B 855 ASP HA . 30501 1 413 . 1 1 45 45 ASP HB2 H 1 2.503 0.002 . . . . . . B 855 ASP HB2 . 30501 1 414 . 1 1 45 45 ASP CA C 13 52.955 0.056 . . . . . . B 855 ASP CA . 30501 1 415 . 1 1 45 45 ASP CB C 13 40.768 0.039 . . . . . . B 855 ASP CB . 30501 1 416 . 1 1 45 45 ASP N N 15 119.370 0.015 . . . . . . B 855 ASP N . 30501 1 417 . 1 1 46 46 CYS H H 1 7.308 0.001 . . . . . . B 856 CYS H . 30501 1 418 . 1 1 46 46 CYS HA H 1 4.274 0.001 . . . . . . B 856 CYS HA . 30501 1 419 . 1 1 46 46 CYS HB2 H 1 2.783 0.001 . . . . . . B 856 CYS HB2 . 30501 1 420 . 1 1 46 46 CYS HB3 H 1 2.669 0.002 . . . . . . B 856 CYS HB3 . 30501 1 421 . 1 1 46 46 CYS CA C 13 58.274 0.022 . . . . . . B 856 CYS CA . 30501 1 422 . 1 1 46 46 CYS CB C 13 28.592 0.010 . . . . . . B 856 CYS CB . 30501 1 423 . 1 1 46 46 CYS N N 15 117.642 0.016 . . . . . . B 856 CYS N . 30501 1 424 . 1 1 47 47 LEU H H 1 8.336 0.001 . . . . . . B 857 LEU H . 30501 1 425 . 1 1 47 47 LEU HA H 1 4.261 0.000 . . . . . . B 857 LEU HA . 30501 1 426 . 1 1 47 47 LEU HB2 H 1 1.642 0.001 . . . . . . B 857 LEU HB2 . 30501 1 427 . 1 1 47 47 LEU HB3 H 1 1.472 0.000 . . . . . . B 857 LEU HB3 . 30501 1 428 . 1 1 47 47 LEU HG H 1 1.472 0.000 . . . . . . B 857 LEU HG . 30501 1 429 . 1 1 47 47 LEU HD11 H 1 0.795 0.003 . . . . . . B 857 LEU HD11 . 30501 1 430 . 1 1 47 47 LEU HD12 H 1 0.795 0.003 . . . . . . B 857 LEU HD12 . 30501 1 431 . 1 1 47 47 LEU HD13 H 1 0.795 0.003 . . . . . . B 857 LEU HD13 . 30501 1 432 . 1 1 47 47 LEU CA C 13 54.871 0.001 . . . . . . B 857 LEU CA . 30501 1 433 . 1 1 47 47 LEU CB C 13 41.266 0.006 . . . . . . B 857 LEU CB . 30501 1 434 . 1 1 47 47 LEU CG C 13 27.102 0.000 . . . . . . B 857 LEU CG . 30501 1 435 . 1 1 47 47 LEU CD1 C 13 24.460 0.016 . . . . . . B 857 LEU CD1 . 30501 1 436 . 1 1 47 47 LEU N N 15 123.238 0.006 . . . . . . B 857 LEU N . 30501 1 437 . 1 1 48 48 HIS H H 1 8.508 0.002 . . . . . . B 858 HIS H . 30501 1 438 . 1 1 48 48 HIS HA H 1 4.600 0.001 . . . . . . B 858 HIS HA . 30501 1 439 . 1 1 48 48 HIS HB2 H 1 3.166 0.002 . . . . . . B 858 HIS HB2 . 30501 1 440 . 1 1 48 48 HIS HB3 H 1 2.989 0.002 . . . . . . B 858 HIS HB3 . 30501 1 441 . 1 1 48 48 HIS HD2 H 1 6.709 0.000 . . . . . . B 858 HIS HD2 . 30501 1 442 . 1 1 48 48 HIS CA C 13 56.081 0.011 . . . . . . B 858 HIS CA . 30501 1 443 . 1 1 48 48 HIS CB C 13 30.534 0.002 . . . . . . B 858 HIS CB . 30501 1 444 . 1 1 48 48 HIS N N 15 126.049 0.006 . . . . . . B 858 HIS N . 30501 1 445 . 1 1 49 49 GLU H H 1 8.255 0.001 . . . . . . B 859 GLU H . 30501 1 446 . 1 1 49 49 GLU HA H 1 4.654 0.000 . . . . . . B 859 GLU HA . 30501 1 447 . 1 1 49 49 GLU HB2 H 1 2.035 0.001 . . . . . . B 859 GLU HB2 . 30501 1 448 . 1 1 49 49 GLU HB3 H 1 1.886 0.000 . . . . . . B 859 GLU HB3 . 30501 1 449 . 1 1 49 49 GLU HG2 H 1 2.321 0.000 . . . . . . B 859 GLU HG2 . 30501 1 450 . 1 1 49 49 GLU HG3 H 1 1.991 0.001 . . . . . . B 859 GLU HG3 . 30501 1 451 . 1 1 49 49 GLU CA C 13 55.844 0.000 . . . . . . B 859 GLU CA . 30501 1 452 . 1 1 49 49 GLU CB C 13 32.464 0.000 . . . . . . B 859 GLU CB . 30501 1 453 . 1 1 49 49 GLU CG C 13 37.508 0.019 . . . . . . B 859 GLU CG . 30501 1 454 . 1 1 49 49 GLU N N 15 123.376 0.007 . . . . . . B 859 GLU N . 30501 1 455 . 1 1 50 50 THR H H 1 9.076 0.002 . . . . . . B 860 THR H . 30501 1 456 . 1 1 50 50 THR HA H 1 4.804 0.002 . . . . . . B 860 THR HA . 30501 1 457 . 1 1 50 50 THR HG21 H 1 1.201 0.000 . . . . . . B 860 THR HG21 . 30501 1 458 . 1 1 50 50 THR HG22 H 1 1.201 0.000 . . . . . . B 860 THR HG22 . 30501 1 459 . 1 1 50 50 THR HG23 H 1 1.201 0.000 . . . . . . B 860 THR HG23 . 30501 1 460 . 1 1 50 50 THR CA C 13 58.863 0.006 . . . . . . B 860 THR CA . 30501 1 461 . 1 1 50 50 THR CB C 13 72.081 0.000 . . . . . . B 860 THR CB . 30501 1 462 . 1 1 50 50 THR CG2 C 13 21.999 0.011 . . . . . . B 860 THR CG2 . 30501 1 463 . 1 1 50 50 THR N N 15 114.640 0.006 . . . . . . B 860 THR N . 30501 1 464 . 1 1 51 51 ASP H H 1 8.790 0.002 . . . . . . B 861 ASP H . 30501 1 465 . 1 1 51 51 ASP HA H 1 4.310 0.001 . . . . . . B 861 ASP HA . 30501 1 466 . 1 1 51 51 ASP HB2 H 1 2.638 0.001 . . . . . . B 861 ASP HB2 . 30501 1 467 . 1 1 51 51 ASP HB3 H 1 2.721 0.001 . . . . . . B 861 ASP HB3 . 30501 1 468 . 1 1 51 51 ASP CA C 13 56.920 0.014 . . . . . . B 861 ASP CA . 30501 1 469 . 1 1 51 51 ASP CB C 13 39.761 0.005 . . . . . . B 861 ASP CB . 30501 1 470 . 1 1 51 51 ASP N N 15 117.386 0.005 . . . . . . B 861 ASP N . 30501 1 471 . 1 1 52 52 ILE H H 1 7.702 0.000 . . . . . . B 862 ILE H . 30501 1 472 . 1 1 52 52 ILE HA H 1 4.184 0.001 . . . . . . B 862 ILE HA . 30501 1 473 . 1 1 52 52 ILE HB H 1 1.730 0.000 . . . . . . B 862 ILE HB . 30501 1 474 . 1 1 52 52 ILE HG12 H 1 1.529 0.000 . . . . . . B 862 ILE HG12 . 30501 1 475 . 1 1 52 52 ILE HG13 H 1 1.224 0.003 . . . . . . B 862 ILE HG13 . 30501 1 476 . 1 1 52 52 ILE HG21 H 1 1.202 0.001 . . . . . . B 862 ILE HG21 . 30501 1 477 . 1 1 52 52 ILE HG22 H 1 1.202 0.001 . . . . . . B 862 ILE HG22 . 30501 1 478 . 1 1 52 52 ILE HG23 H 1 1.202 0.001 . . . . . . B 862 ILE HG23 . 30501 1 479 . 1 1 52 52 ILE HD11 H 1 0.884 0.002 . . . . . . B 862 ILE HD11 . 30501 1 480 . 1 1 52 52 ILE HD12 H 1 0.884 0.002 . . . . . . B 862 ILE HD12 . 30501 1 481 . 1 1 52 52 ILE HD13 H 1 0.884 0.002 . . . . . . B 862 ILE HD13 . 30501 1 482 . 1 1 52 52 ILE CA C 13 61.201 0.009 . . . . . . B 862 ILE CA . 30501 1 483 . 1 1 52 52 ILE CB C 13 40.450 0.004 . . . . . . B 862 ILE CB . 30501 1 484 . 1 1 52 52 ILE CG1 C 13 27.711 0.004 . . . . . . B 862 ILE CG1 . 30501 1 485 . 1 1 52 52 ILE CG2 C 13 18.588 0.000 . . . . . . B 862 ILE CG2 . 30501 1 486 . 1 1 52 52 ILE CD1 C 13 12.424 0.000 . . . . . . B 862 ILE CD1 . 30501 1 487 . 1 1 52 52 ILE N N 15 115.819 0.004 . . . . . . B 862 ILE N . 30501 1 488 . 1 1 53 53 HIS H H 1 7.975 0.000 . . . . . . B 863 HIS H . 30501 1 489 . 1 1 53 53 HIS HA H 1 4.113 0.004 . . . . . . B 863 HIS HA . 30501 1 490 . 1 1 53 53 HIS HB2 H 1 2.825 0.002 . . . . . . B 863 HIS HB2 . 30501 1 491 . 1 1 53 53 HIS HB3 H 1 3.121 0.003 . . . . . . B 863 HIS HB3 . 30501 1 492 . 1 1 53 53 HIS HD2 H 1 7.692 0.000 . . . . . . B 863 HIS HD2 . 30501 1 493 . 1 1 53 53 HIS HE1 H 1 8.324 0.000 . . . . . . B 863 HIS HE1 . 30501 1 494 . 1 1 53 53 HIS CA C 13 56.722 0.004 . . . . . . B 863 HIS CA . 30501 1 495 . 1 1 53 53 HIS CB C 13 30.883 0.001 . . . . . . B 863 HIS CB . 30501 1 496 . 1 1 53 53 HIS N N 15 119.977 0.012 . . . . . . B 863 HIS N . 30501 1 497 . 1 1 54 54 LYS HA H 1 4.568 0.000 . . . . . . B 864 LYS HA . 30501 1 498 . 1 1 54 54 LYS HB2 H 1 1.816 0.004 . . . . . . B 864 LYS HB2 . 30501 1 499 . 1 1 54 54 LYS HB3 H 1 1.330 0.001 . . . . . . B 864 LYS HB3 . 30501 1 500 . 1 1 54 54 LYS HG2 H 1 1.001 0.000 . . . . . . B 864 LYS HG2 . 30501 1 501 . 1 1 54 54 LYS HG3 H 1 1.351 0.001 . . . . . . B 864 LYS HG3 . 30501 1 502 . 1 1 54 54 LYS HD2 H 1 1.572 0.000 . . . . . . B 864 LYS HD2 . 30501 1 503 . 1 1 54 54 LYS HD3 H 1 1.449 0.001 . . . . . . B 864 LYS HD3 . 30501 1 504 . 1 1 54 54 LYS HE2 H 1 2.692 0.000 . . . . . . B 864 LYS HE2 . 30501 1 505 . 1 1 54 54 LYS HE3 H 1 2.879 0.000 . . . . . . B 864 LYS HE3 . 30501 1 506 . 1 1 54 54 LYS CA C 13 52.136 0.009 . . . . . . B 864 LYS CA . 30501 1 507 . 1 1 54 54 LYS CB C 13 35.364 0.028 . . . . . . B 864 LYS CB . 30501 1 508 . 1 1 54 54 LYS CG C 13 23.597 0.002 . . . . . . B 864 LYS CG . 30501 1 509 . 1 1 54 54 LYS CD C 13 27.818 0.001 . . . . . . B 864 LYS CD . 30501 1 510 . 1 1 54 54 LYS CE C 13 42.586 0.009 . . . . . . B 864 LYS CE . 30501 1 511 . 1 1 55 55 GLU H H 1 9.294 0.000 . . . . . . B 865 GLU H . 30501 1 512 . 1 1 55 55 GLU HA H 1 3.942 0.005 . . . . . . B 865 GLU HA . 30501 1 513 . 1 1 55 55 GLU HB2 H 1 1.868 0.001 . . . . . . B 865 GLU HB2 . 30501 1 514 . 1 1 55 55 GLU HB3 H 1 2.004 0.003 . . . . . . B 865 GLU HB3 . 30501 1 515 . 1 1 55 55 GLU CA C 13 58.562 0.000 . . . . . . B 865 GLU CA . 30501 1 516 . 1 1 55 55 GLU CB C 13 29.514 0.016 . . . . . . B 865 GLU CB . 30501 1 517 . 1 1 55 55 GLU N N 15 119.635 0.003 . . . . . . B 865 GLU N . 30501 1 518 . 1 1 56 56 ASP H H 1 7.902 0.003 . . . . . . B 866 ASP H . 30501 1 519 . 1 1 56 56 ASP HA H 1 4.486 0.001 . . . . . . B 866 ASP HA . 30501 1 520 . 1 1 56 56 ASP HB2 H 1 2.543 0.000 . . . . . . B 866 ASP HB2 . 30501 1 521 . 1 1 56 56 ASP HB3 H 1 2.832 0.006 . . . . . . B 866 ASP HB3 . 30501 1 522 . 1 1 56 56 ASP CA C 13 53.364 0.005 . . . . . . B 866 ASP CA . 30501 1 523 . 1 1 56 56 ASP CB C 13 39.734 0.012 . . . . . . B 866 ASP CB . 30501 1 524 . 1 1 56 56 ASP N N 15 114.209 0.003 . . . . . . B 866 ASP N . 30501 1 525 . 1 1 57 57 HIS H H 1 7.727 0.001 . . . . . . B 867 HIS H . 30501 1 526 . 1 1 57 57 HIS HA H 1 4.692 0.001 . . . . . . B 867 HIS HA . 30501 1 527 . 1 1 57 57 HIS HB2 H 1 4.020 0.003 . . . . . . B 867 HIS HB2 . 30501 1 528 . 1 1 57 57 HIS HB3 H 1 3.107 0.005 . . . . . . B 867 HIS HB3 . 30501 1 529 . 1 1 57 57 HIS HD2 H 1 7.110 0.000 . . . . . . B 867 HIS HD2 . 30501 1 530 . 1 1 57 57 HIS HE1 H 1 8.180 0.000 . . . . . . B 867 HIS HE1 . 30501 1 531 . 1 1 57 57 HIS CA C 13 56.023 0.012 . . . . . . B 867 HIS CA . 30501 1 532 . 1 1 57 57 HIS CB C 13 31.883 0.001 . . . . . . B 867 HIS CB . 30501 1 533 . 1 1 57 57 HIS CE1 C 13 130.156 0.000 . . . . . . B 867 HIS CE1 . 30501 1 534 . 1 1 57 57 HIS N N 15 120.847 0.017 . . . . . . B 867 HIS N . 30501 1 535 . 1 1 58 58 GLN H H 1 9.287 0.004 . . . . . . B 868 GLN H . 30501 1 536 . 1 1 58 58 GLN HA H 1 4.479 0.000 . . . . . . B 868 GLN HA . 30501 1 537 . 1 1 58 58 GLN HB2 H 1 2.043 0.002 . . . . . . B 868 GLN HB2 . 30501 1 538 . 1 1 58 58 GLN HG2 H 1 2.410 0.001 . . . . . . B 868 GLN HG2 . 30501 1 539 . 1 1 58 58 GLN HG3 H 1 2.330 0.001 . . . . . . B 868 GLN HG3 . 30501 1 540 . 1 1 58 58 GLN HE21 H 1 7.800 0.002 . . . . . . B 868 GLN HE21 . 30501 1 541 . 1 1 58 58 GLN HE22 H 1 6.846 0.000 . . . . . . B 868 GLN HE22 . 30501 1 542 . 1 1 58 58 GLN CA C 13 55.283 0.035 . . . . . . B 868 GLN CA . 30501 1 543 . 1 1 58 58 GLN CB C 13 30.759 0.027 . . . . . . B 868 GLN CB . 30501 1 544 . 1 1 58 58 GLN CG C 13 34.348 0.012 . . . . . . B 868 GLN CG . 30501 1 545 . 1 1 58 58 GLN N N 15 124.080 0.017 . . . . . . B 868 GLN N . 30501 1 546 . 1 1 58 58 GLN NE2 N 15 113.273 0.027 . . . . . . B 868 GLN NE2 . 30501 1 547 . 1 1 59 59 LEU H H 1 8.721 0.002 . . . . . . B 869 LEU H . 30501 1 548 . 1 1 59 59 LEU HA H 1 5.139 0.001 . . . . . . B 869 LEU HA . 30501 1 549 . 1 1 59 59 LEU HB2 H 1 1.484 0.000 . . . . . . B 869 LEU HB2 . 30501 1 550 . 1 1 59 59 LEU HB3 H 1 2.139 0.000 . . . . . . B 869 LEU HB3 . 30501 1 551 . 1 1 59 59 LEU HG H 1 1.974 0.001 . . . . . . B 869 LEU HG . 30501 1 552 . 1 1 59 59 LEU HD21 H 1 0.937 0.000 . . . . . . B 869 LEU HD21 . 30501 1 553 . 1 1 59 59 LEU HD22 H 1 0.937 0.000 . . . . . . B 869 LEU HD22 . 30501 1 554 . 1 1 59 59 LEU HD23 H 1 0.937 0.000 . . . . . . B 869 LEU HD23 . 30501 1 555 . 1 1 59 59 LEU CA C 13 53.279 0.016 . . . . . . B 869 LEU CA . 30501 1 556 . 1 1 59 59 LEU CB C 13 44.972 0.002 . . . . . . B 869 LEU CB . 30501 1 557 . 1 1 59 59 LEU CG C 13 27.343 0.000 . . . . . . B 869 LEU CG . 30501 1 558 . 1 1 59 59 LEU CD2 C 13 22.212 0.002 . . . . . . B 869 LEU CD2 . 30501 1 559 . 1 1 59 59 LEU N N 15 122.830 0.023 . . . . . . B 869 LEU N . 30501 1 560 . 1 1 60 60 GLU H H 1 9.386 0.002 . . . . . . B 870 GLU H . 30501 1 561 . 1 1 60 60 GLU HA H 1 5.189 0.000 . . . . . . B 870 GLU HA . 30501 1 562 . 1 1 60 60 GLU HB2 H 1 2.067 0.000 . . . . . . B 870 GLU HB2 . 30501 1 563 . 1 1 60 60 GLU HB3 H 1 2.001 0.001 . . . . . . B 870 GLU HB3 . 30501 1 564 . 1 1 60 60 GLU HG2 H 1 2.328 0.001 . . . . . . B 870 GLU HG2 . 30501 1 565 . 1 1 60 60 GLU HG3 H 1 2.238 0.001 . . . . . . B 870 GLU HG3 . 30501 1 566 . 1 1 60 60 GLU CA C 13 51.900 0.015 . . . . . . B 870 GLU CA . 30501 1 567 . 1 1 60 60 GLU CB C 13 32.624 0.003 . . . . . . B 870 GLU CB . 30501 1 568 . 1 1 60 60 GLU CG C 13 35.178 0.019 . . . . . . B 870 GLU CG . 30501 1 569 . 1 1 60 60 GLU N N 15 123.444 0.009 . . . . . . B 870 GLU N . 30501 1 570 . 1 1 61 61 PRO HA H 1 3.509 0.003 . . . . . . B 871 PRO HA . 30501 1 571 . 1 1 61 61 PRO HB2 H 1 0.527 0.002 . . . . . . B 871 PRO HB2 . 30501 1 572 . 1 1 61 61 PRO HB3 H 1 -0.458 0.002 . . . . . . B 871 PRO HB3 . 30501 1 573 . 1 1 61 61 PRO HG2 H 1 2.036 0.000 . . . . . . B 871 PRO HG2 . 30501 1 574 . 1 1 61 61 PRO HG3 H 1 1.726 0.000 . . . . . . B 871 PRO HG3 . 30501 1 575 . 1 1 61 61 PRO HD2 H 1 3.727 0.002 . . . . . . B 871 PRO HD2 . 30501 1 576 . 1 1 61 61 PRO HD3 H 1 3.691 0.005 . . . . . . B 871 PRO HD3 . 30501 1 577 . 1 1 61 61 PRO CA C 13 61.725 0.000 . . . . . . B 871 PRO CA . 30501 1 578 . 1 1 61 61 PRO CB C 13 29.775 0.024 . . . . . . B 871 PRO CB . 30501 1 579 . 1 1 61 61 PRO CG C 13 26.499 0.005 . . . . . . B 871 PRO CG . 30501 1 580 . 1 1 61 61 PRO CD C 13 50.237 0.022 . . . . . . B 871 PRO CD . 30501 1 581 . 1 1 62 62 ILE H H 1 8.728 0.000 . . . . . . B 872 ILE H . 30501 1 582 . 1 1 62 62 ILE HA H 1 3.970 0.003 . . . . . . B 872 ILE HA . 30501 1 583 . 1 1 62 62 ILE HB H 1 1.548 0.000 . . . . . . B 872 ILE HB . 30501 1 584 . 1 1 62 62 ILE HG12 H 1 1.158 0.001 . . . . . . B 872 ILE HG12 . 30501 1 585 . 1 1 62 62 ILE HG13 H 1 1.036 0.002 . . . . . . B 872 ILE HG13 . 30501 1 586 . 1 1 62 62 ILE HG21 H 1 0.868 0.001 . . . . . . B 872 ILE HG21 . 30501 1 587 . 1 1 62 62 ILE HG22 H 1 0.868 0.001 . . . . . . B 872 ILE HG22 . 30501 1 588 . 1 1 62 62 ILE HG23 H 1 0.868 0.001 . . . . . . B 872 ILE HG23 . 30501 1 589 . 1 1 62 62 ILE HD11 H 1 0.469 0.003 . . . . . . B 872 ILE HD11 . 30501 1 590 . 1 1 62 62 ILE HD12 H 1 0.469 0.003 . . . . . . B 872 ILE HD12 . 30501 1 591 . 1 1 62 62 ILE HD13 H 1 0.469 0.003 . . . . . . B 872 ILE HD13 . 30501 1 592 . 1 1 62 62 ILE CA C 13 60.438 0.009 . . . . . . B 872 ILE CA . 30501 1 593 . 1 1 62 62 ILE CB C 13 38.193 0.062 . . . . . . B 872 ILE CB . 30501 1 594 . 1 1 62 62 ILE CG1 C 13 26.646 0.003 . . . . . . B 872 ILE CG1 . 30501 1 595 . 1 1 62 62 ILE CG2 C 13 17.786 0.000 . . . . . . B 872 ILE CG2 . 30501 1 596 . 1 1 62 62 ILE CD1 C 13 12.049 0.000 . . . . . . B 872 ILE CD1 . 30501 1 597 . 1 1 62 62 ILE N N 15 124.706 0.012 . . . . . . B 872 ILE N . 30501 1 598 . 1 1 63 63 TYR H H 1 8.539 0.002 . . . . . . B 873 TYR H . 30501 1 599 . 1 1 63 63 TYR HA H 1 4.382 0.002 . . . . . . B 873 TYR HA . 30501 1 600 . 1 1 63 63 TYR HB2 H 1 3.104 0.006 . . . . . . B 873 TYR HB2 . 30501 1 601 . 1 1 63 63 TYR HB3 H 1 2.695 0.002 . . . . . . B 873 TYR HB3 . 30501 1 602 . 1 1 63 63 TYR HD1 H 1 7.045 0.000 . . . . . . B 873 TYR HD1 . 30501 1 603 . 1 1 63 63 TYR HD2 H 1 7.045 0.000 . . . . . . B 873 TYR HD2 . 30501 1 604 . 1 1 63 63 TYR HE1 H 1 6.665 0.000 . . . . . . B 873 TYR HE1 . 30501 1 605 . 1 1 63 63 TYR HE2 H 1 6.665 0.000 . . . . . . B 873 TYR HE2 . 30501 1 606 . 1 1 63 63 TYR CA C 13 59.253 0.000 . . . . . . B 873 TYR CA . 30501 1 607 . 1 1 63 63 TYR CB C 13 39.604 0.001 . . . . . . B 873 TYR CB . 30501 1 608 . 1 1 63 63 TYR N N 15 125.433 0.007 . . . . . . B 873 TYR N . 30501 1 609 . 1 1 64 64 ARG H H 1 7.428 0.001 . . . . . . B 874 ARG H . 30501 1 610 . 1 1 64 64 ARG HA H 1 4.077 0.001 . . . . . . B 874 ARG HA . 30501 1 611 . 1 1 64 64 ARG HB2 H 1 1.629 0.001 . . . . . . B 874 ARG HB2 . 30501 1 612 . 1 1 64 64 ARG HB3 H 1 1.799 0.001 . . . . . . B 874 ARG HB3 . 30501 1 613 . 1 1 64 64 ARG HG2 H 1 1.454 0.001 . . . . . . B 874 ARG HG2 . 30501 1 614 . 1 1 64 64 ARG HG3 H 1 1.388 0.000 . . . . . . B 874 ARG HG3 . 30501 1 615 . 1 1 64 64 ARG HD2 H 1 3.104 0.002 . . . . . . B 874 ARG HD2 . 30501 1 616 . 1 1 64 64 ARG CA C 13 56.827 0.000 . . . . . . B 874 ARG CA . 30501 1 617 . 1 1 64 64 ARG CB C 13 32.023 0.005 . . . . . . B 874 ARG CB . 30501 1 618 . 1 1 64 64 ARG CG C 13 26.585 0.000 . . . . . . B 874 ARG CG . 30501 1 619 . 1 1 64 64 ARG CD C 13 43.451 0.005 . . . . . . B 874 ARG CD . 30501 1 620 . 1 1 64 64 ARG N N 15 121.702 0.007 . . . . . . B 874 ARG N . 30501 1 621 . 2 2 1 1 ALA HA H 1 4.192 0.002 . . . . . . A 1 ALA HA . 30501 1 622 . 2 2 1 1 ALA HB1 H 1 1.522 0.007 . . . . . . A 1 ALA HB1 . 30501 1 623 . 2 2 1 1 ALA HB2 H 1 1.522 0.007 . . . . . . A 1 ALA HB2 . 30501 1 624 . 2 2 1 1 ALA HB3 H 1 1.522 0.007 . . . . . . A 1 ALA HB3 . 30501 1 625 . 2 2 2 2 ARG HA H 1 4.488 0.008 . . . . . . A 2 ARG HA . 30501 1 626 . 2 2 2 2 ARG HB2 H 1 1.808 0.014 . . . . . . A 2 ARG HB2 . 30501 1 627 . 2 2 2 2 ARG HG2 H 1 1.557 0.002 . . . . . . A 2 ARG HG2 . 30501 1 628 . 2 2 2 2 ARG HD2 H 1 3.140 0.007 . . . . . . A 2 ARG HD2 . 30501 1 629 . 2 2 3 3 THR HA H 1 4.326 0.005 . . . . . . A 3 THR HA . 30501 1 630 . 2 2 3 3 THR HB H 1 4.178 0.006 . . . . . . A 3 THR HB . 30501 1 631 . 2 2 3 3 THR HG21 H 1 1.144 0.006 . . . . . . A 3 THR HG21 . 30501 1 632 . 2 2 3 3 THR HG22 H 1 1.144 0.006 . . . . . . A 3 THR HG22 . 30501 1 633 . 2 2 3 3 THR HG23 H 1 1.144 0.006 . . . . . . A 3 THR HG23 . 30501 1 634 . 2 2 4 4 LYS HA H 1 4.343 0.000 . . . . . . A 4 LYS HA . 30501 1 635 . 2 2 4 4 LYS HG2 H 1 1.409 0.008 . . . . . . A 4 LYS HG2 . 30501 1 636 . 2 2 4 4 LYS HD2 H 1 1.673 0.000 . . . . . . A 4 LYS HD2 . 30501 1 637 . 2 2 4 4 LYS HE2 H 1 2.955 0.005 . . . . . . A 4 LYS HE2 . 30501 1 638 . 2 2 6 6 THR HA H 1 4.297 0.000 . . . . . . A 6 THR HA . 30501 1 639 . 2 2 6 6 THR HB H 1 4.184 0.000 . . . . . . A 6 THR HB . 30501 1 640 . 2 2 6 6 THR HG21 H 1 1.184 0.000 . . . . . . A 6 THR HG21 . 30501 1 641 . 2 2 6 6 THR HG22 H 1 1.184 0.000 . . . . . . A 6 THR HG22 . 30501 1 642 . 2 2 6 6 THR HG23 H 1 1.184 0.000 . . . . . . A 6 THR HG23 . 30501 1 643 . 2 2 7 7 ALA H H 1 8.328 0.000 . . . . . . A 7 ALA H . 30501 1 644 . 2 2 7 7 ALA HA H 1 4.323 0.001 . . . . . . A 7 ALA HA . 30501 1 645 . 2 2 7 7 ALA HB1 H 1 1.374 0.001 . . . . . . A 7 ALA HB1 . 30501 1 646 . 2 2 7 7 ALA HB2 H 1 1.374 0.001 . . . . . . A 7 ALA HB2 . 30501 1 647 . 2 2 7 7 ALA HB3 H 1 1.374 0.001 . . . . . . A 7 ALA HB3 . 30501 1 648 . 2 2 10 10 SER H H 1 8.467 0.000 . . . . . . A 10 SER H . 30501 1 649 . 2 2 10 10 SER HA H 1 4.526 0.001 . . . . . . A 10 SER HA . 30501 1 650 . 2 2 10 10 SER HB2 H 1 3.915 0.000 . . . . . . A 10 SER HB2 . 30501 1 651 . 2 2 10 10 SER HB3 H 1 3.868 0.000 . . . . . . A 10 SER HB3 . 30501 1 652 . 2 2 11 11 THR HB H 1 4.297 0.000 . . . . . . A 11 THR HB . 30501 1 653 . 2 2 11 11 THR HG21 H 1 1.205 0.000 . . . . . . A 11 THR HG21 . 30501 1 654 . 2 2 11 11 THR HG22 H 1 1.205 0.000 . . . . . . A 11 THR HG22 . 30501 1 655 . 2 2 11 11 THR HG23 H 1 1.205 0.000 . . . . . . A 11 THR HG23 . 30501 1 stop_ save_