data_34986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34986 _Entry.Title ; Solution structure of the TAF3-PHD bound to a H3K4me3Q5ser histone tail peptide with a serotonylated glutamine ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-03-21 _Entry.Accession_date 2025-03-21 _Entry.Last_release_date 2025-06-27 _Entry.Original_release_date 2025-06-27 _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 H. 'van Ingen' H. . . . 34986 2 H. Gielingh H. . . . 34986 3 L. Pulido-Cortes L. . . . 34986 4 V. Thijssen V. . . . 34986 5 H. Timmers H. Th.M. . . 34986 6 S. Jongkees S. . . . 34986 7 R. Honorato R. V. . . 34986 8 A. Bonvin A. M.J.J. . . 34986 9 M. Liu M. . . . 34986 10 R. Yoshisada R. . . . 34986 11 L. Soares L. R. . . 34986 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'GENE REGULATION' . 34986 TFIID . 34986 'histone H3' . 34986 methylation . 34986 serotonylation . 34986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 228 34986 '15N chemical shifts' 75 34986 '1H chemical shifts' 547 34986 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2025-07-08 . original BMRB . 34986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9QLM 'BMRB Entry Tracking System' 34986 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34986 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular determinants for recognition of serotonylated chromatin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L. Pulido-Cortes L. . . . 34986 1 2 H. Gielingh H. . . . 34986 1 3 V. Thijssen V. . . . 34986 1 4 M. Liu M. . . . 34986 1 5 R. Yoshisada R. . . . 34986 1 6 L. Soares L. R. . . 34986 1 7 N. Sheikh N. . . . 34986 1 8 F. Friedrich F. . . . 34986 1 9 H. Greschik H. . . . 34986 1 10 L. Peng L. . . . 34986 1 11 R. Honorato R. V. . . 34986 1 12 M. Jung M. . . . 34986 1 13 A. Bonvin A. M.J.J. . . 34986 1 14 M. Biniossek M. L. . . 34986 1 15 R. Schule R. . . . 34986 1 16 H. 'van Ingen' H. . . . 34986 1 17 H. Timmers H. T.M. . . 34986 1 18 S. Jongkees S. . . . 34986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34986 _Assembly.ID 1 _Assembly.Name 'Transcription initiation factor TFIID subunit 3, 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 . . . . . . 34986 1 2 unit_2 2 $entity_2 B B yes . . . . . . 34986 1 3 unit_3 3 $entity_ZN C A no . . . . . . 34986 1 4 unit_4 3 $entity_ZN D A no . . . . . . 34986 1 5 unit_5 4 $entity_SRO E B yes . . . . . . 34986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34986 _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 ; GSHMAMAYVIRDEWGNQIWI CPGCNKPDDGSPMIGCDDCD DWYHWPCVGIMAAPPEEMQW FCPKCANKIKKDKKH ; _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 75 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8611.936 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Plant Homeodomain of TAF3 with 2 zinc ions bound' _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 '140 kDa TATA box-binding protein-associated factor' common 34986 1 TAF(II)140 common 34986 1 TAF140 common 34986 1 TAFII-140 common 34986 1 TAFII140 common 34986 1 'TBP-associated factor 3' common 34986 1 'Transcription initiation factor TFIID 140 kDa subunit' common 34986 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 1 850 GLY . 34986 1 2 851 SER . 34986 1 3 852 HIS . 34986 1 4 853 MET . 34986 1 5 854 ALA . 34986 1 6 855 MET . 34986 1 7 856 ALA . 34986 1 8 857 TYR . 34986 1 9 858 VAL . 34986 1 10 859 ILE . 34986 1 11 860 ARG . 34986 1 12 861 ASP . 34986 1 13 862 GLU . 34986 1 14 863 TRP . 34986 1 15 864 GLY . 34986 1 16 865 ASN . 34986 1 17 866 GLN . 34986 1 18 867 ILE . 34986 1 19 868 TRP . 34986 1 20 869 ILE . 34986 1 21 870 CYS . 34986 1 22 871 PRO . 34986 1 23 872 GLY . 34986 1 24 873 CYS . 34986 1 25 874 ASN . 34986 1 26 875 LYS . 34986 1 27 876 PRO . 34986 1 28 877 ASP . 34986 1 29 878 ASP . 34986 1 30 879 GLY . 34986 1 31 880 SER . 34986 1 32 881 PRO . 34986 1 33 882 MET . 34986 1 34 883 ILE . 34986 1 35 884 GLY . 34986 1 36 885 CYS . 34986 1 37 886 ASP . 34986 1 38 887 ASP . 34986 1 39 888 CYS . 34986 1 40 889 ASP . 34986 1 41 890 ASP . 34986 1 42 891 TRP . 34986 1 43 892 TYR . 34986 1 44 893 HIS . 34986 1 45 894 TRP . 34986 1 46 895 PRO . 34986 1 47 896 CYS . 34986 1 48 897 VAL . 34986 1 49 898 GLY . 34986 1 50 899 ILE . 34986 1 51 900 MET . 34986 1 52 901 ALA . 34986 1 53 902 ALA . 34986 1 54 903 PRO . 34986 1 55 904 PRO . 34986 1 56 905 GLU . 34986 1 57 906 GLU . 34986 1 58 907 MET . 34986 1 59 908 GLN . 34986 1 60 909 TRP . 34986 1 61 910 PHE . 34986 1 62 911 CYS . 34986 1 63 912 PRO . 34986 1 64 913 LYS . 34986 1 65 914 CYS . 34986 1 66 915 ALA . 34986 1 67 916 ASN . 34986 1 68 917 LYS . 34986 1 69 918 ILE . 34986 1 70 919 LYS . 34986 1 71 920 LYS . 34986 1 72 921 ASP . 34986 1 73 922 LYS . 34986 1 74 923 LYS . 34986 1 75 924 HIS . 34986 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 34986 1 . SER 2 2 34986 1 . HIS 3 3 34986 1 . MET 4 4 34986 1 . ALA 5 5 34986 1 . MET 6 6 34986 1 . ALA 7 7 34986 1 . TYR 8 8 34986 1 . VAL 9 9 34986 1 . ILE 10 10 34986 1 . ARG 11 11 34986 1 . ASP 12 12 34986 1 . GLU 13 13 34986 1 . TRP 14 14 34986 1 . GLY 15 15 34986 1 . ASN 16 16 34986 1 . GLN 17 17 34986 1 . ILE 18 18 34986 1 . TRP 19 19 34986 1 . ILE 20 20 34986 1 . CYS 21 21 34986 1 . PRO 22 22 34986 1 . GLY 23 23 34986 1 . CYS 24 24 34986 1 . ASN 25 25 34986 1 . LYS 26 26 34986 1 . PRO 27 27 34986 1 . ASP 28 28 34986 1 . ASP 29 29 34986 1 . GLY 30 30 34986 1 . SER 31 31 34986 1 . PRO 32 32 34986 1 . MET 33 33 34986 1 . ILE 34 34 34986 1 . GLY 35 35 34986 1 . CYS 36 36 34986 1 . ASP 37 37 34986 1 . ASP 38 38 34986 1 . CYS 39 39 34986 1 . ASP 40 40 34986 1 . ASP 41 41 34986 1 . TRP 42 42 34986 1 . TYR 43 43 34986 1 . HIS 44 44 34986 1 . TRP 45 45 34986 1 . PRO 46 46 34986 1 . CYS 47 47 34986 1 . VAL 48 48 34986 1 . GLY 49 49 34986 1 . ILE 50 50 34986 1 . MET 51 51 34986 1 . ALA 52 52 34986 1 . ALA 53 53 34986 1 . PRO 54 54 34986 1 . PRO 55 55 34986 1 . GLU 56 56 34986 1 . GLU 57 57 34986 1 . MET 58 58 34986 1 . GLN 59 59 34986 1 . TRP 60 60 34986 1 . PHE 61 61 34986 1 . CYS 62 62 34986 1 . PRO 63 63 34986 1 . LYS 64 64 34986 1 . CYS 65 65 34986 1 . ALA 66 66 34986 1 . ASN 67 67 34986 1 . LYS 68 68 34986 1 . ILE 69 69 34986 1 . LYS 70 70 34986 1 . LYS 71 71 34986 1 . ASP 72 72 34986 1 . LYS 73 73 34986 1 . LYS 74 74 34986 1 . HIS 75 75 34986 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 34986 _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 ; ARTXETARKSTG ; _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 yes _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 1351.553 _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 H3/a' common 34986 2 'Histone H3/b' common 34986 2 'Histone H3/c' common 34986 2 'Histone H3/d' common 34986 2 'Histone H3/f' common 34986 2 'Histone H3/h' common 34986 2 'Histone H3/i' common 34986 2 'Histone H3/j' common 34986 2 'Histone H3/k' common 34986 2 'Histone H3/l' common 34986 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 . 34986 2 2 . ARG . 34986 2 3 . THR . 34986 2 4 . M3L . 34986 2 5 . GLU . 34986 2 6 . THR . 34986 2 7 . ALA . 34986 2 8 . ARG . 34986 2 9 . LYS . 34986 2 10 . SER . 34986 2 11 . THR . 34986 2 12 . GLY . 34986 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 34986 2 . ARG 2 2 34986 2 . THR 3 3 34986 2 . M3L 4 4 34986 2 . GLU 5 5 34986 2 . THR 6 6 34986 2 . ALA 7 7 34986 2 . ARG 8 8 34986 2 . LYS 9 9 34986 2 . SER 10 10 34986 2 . THR 11 11 34986 2 . GLY 12 12 34986 2 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34986 _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 34986 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 34986 3 ZN 'Three letter code' 34986 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 34986 3 stop_ save_ save_entity_SRO _Entity.Sf_category entity _Entity.Sf_framecode entity_SRO _Entity.Entry_ID 34986 _Entity.ID 4 _Entity.BMRB_code SRO _Entity.Name entity_SRO _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 SRO _Entity.Nonpolymer_comp_label $chem_comp_SRO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 176.215 _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 SEROTONIN BMRB 34986 4 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID SEROTONIN BMRB 34986 4 SRO 'Three letter code' 34986 4 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 SRO $chem_comp_SRO 34986 4 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 34986 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . Taf3 . 34986 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34986 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 34986 _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 . . . . . . . . . . 34986 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34986 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_M3L _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_M3L _Chem_comp.Entry_ID 34986 _Chem_comp.ID M3L _Chem_comp.Provenance PDB _Chem_comp.Name N-TRIMETHYLLYSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code M3L _Chem_comp.PDB_code M3L _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code K _Chem_comp.Three_letter_code M3L _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LYS _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H21 N2 O2' _Chem_comp.Formula_weight 189.275 _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 1IRV _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 C[N+](C)(C)CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 34986 M3L C[N+](C)(C)CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34986 M3L C[N+](C)(C)CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 34986 M3L C[N+](C)(C)CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 34986 M3L InChI=1S/C9H20N2O2/c1-11(2,3)7-5-4-6-8(10)9(12)13/h8H,4-7,10H2,1-3H3/p+1/t8-/m0/s1 InChI InChI 1.03 34986 M3L MXNRLFUSFKVQSK-QMMMGPOBSA-O InChIKey InChI 1.03 34986 M3L O=C(O)C(N)CCCC[N+](C)(C)C SMILES ACDLabs 10.04 34986 M3L 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 N-[(5S)-5-amino-5-carboxypentyl]-N,N-dimethylmethanaminium 'SYSTEMATIC NAME' ACDLabs 10.04 34986 M3L [(5S)-5-amino-6-hydroxy-6-oxo-hexyl]-trimethyl-azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34986 M3L 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 N N N N . N . . N 0 . . . 1 N N . . . . -2.814 . 12.539 . 13.256 . 2.673 -1.806 -0.237 1 . 34986 M3L CA CA CA CA . C . . S 0 . . . 1 N N . . . . -3.102 . 11.614 . 14.365 . 2.588 -0.365 -0.509 2 . 34986 M3L CB CB CB CB . C . . N 0 . . . 1 N N . . . . -4.189 . 12.119 . 15.335 . 1.322 0.202 0.136 3 . 34986 M3L CG CG CG CG . C . . N 0 . . . 1 N N . . . . -3.880 . 13.549 . 15.831 . 0.090 -0.410 -0.535 4 . 34986 M3L CD CD CD CD . C . . N 0 . . . 1 N N . . . . -4.441 . 13.558 . 17.321 . -1.176 0.157 0.110 5 . 34986 M3L CE CE CE CE . C . . N 0 . . . 1 N N . . . . -3.694 . 14.657 . 18.071 . -2.408 -0.455 -0.560 6 . 34986 M3L NZ NZ NZ NZ . N . . N 1 . . . 1 N N . . . . -4.572 . 15.283 . 19.112 . -3.623 0.090 0.059 7 . 34986 M3L C C C C . C . . N 0 . . . 1 N N . . . . -3.379 . 10.187 . 13.922 . 3.798 0.327 0.065 8 . 34986 M3L O O O O . O . . N 0 . . . 1 N N . . . . -3.248 . 9.276 . 14.755 . 4.447 -0.211 0.930 9 . 34986 M3L OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . -3.767 . 10.077 . 12.705 . 4.153 1.541 -0.384 10 . 34986 M3L CM1 CM1 CM1 CM1 . C . . N 0 . . . 1 N N . . . . -4.397 . 14.369 . 20.286 . -3.648 1.549 -0.111 11 . 34986 M3L CM2 CM2 CM2 CM2 . C . . N 0 . . . 1 N N . . . . -4.155 . 16.639 . 19.590 . -3.632 -0.237 1.491 12 . 34986 M3L CM3 CM3 CM3 CM3 . C . . N 0 . . . 1 N N . . . . -5.970 . 15.303 . 18.583 . -4.806 -0.498 -0.585 13 . 34986 M3L H H H 1HN . H . . N 0 . . . 1 N N . . . . -2.094 . 12.204 . 12.614 . 2.704 -1.910 0.766 14 . 34986 M3L H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . -2.573 . 13.463 . 13.613 . 1.802 -2.211 -0.544 15 . 34986 M3L HA HA HA HA . H . . N 0 . . . 1 N N . . . . -2.146 . 11.591 . 14.939 . 2.553 -0.200 -1.586 16 . 34986 M3L HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . -5.204 . 12.054 . 14.880 . 1.304 1.285 0.010 17 . 34986 M3L HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . -4.337 . 11.414 . 16.186 . 1.315 -0.040 1.198 18 . 34986 M3L HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . -2.809 . 13.847 . 15.739 . 0.109 -1.492 -0.409 19 . 34986 M3L HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . -4.284 . 14.359 . 15.181 . 0.097 -0.167 -1.598 20 . 34986 M3L HD2 HD2 HD2 1HD . H . . N 0 . . . 1 N N . . . . -5.549 . 13.668 . 17.371 . -1.194 1.240 -0.016 21 . 34986 M3L HD3 HD3 HD3 2HD . H . . N 0 . . . 1 N N . . . . -4.374 . 12.563 . 17.820 . -1.182 -0.085 1.173 22 . 34986 M3L HE2 HE2 HE2 1HE . H . . N 0 . . . 1 N N . . . . -2.739 . 14.282 . 18.507 . -2.389 -1.537 -0.435 23 . 34986 M3L HE3 HE3 HE3 2HE . H . . N 0 . . . 1 N N . . . . -3.272 . 15.418 . 17.374 . -2.401 -0.212 -1.623 24 . 34986 M3L HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . -3.940 . 9.184 . 12.428 . 4.929 1.985 -0.016 25 . 34986 M3L HM11 HM11 HM11 1HM1 . H . . N 0 . . . 0 N N . . . . -5.050 . 14.834 . 21.060 . -2.771 1.985 0.367 26 . 34986 M3L HM12 HM12 HM12 2HM1 . H . . N 0 . . . 0 N N . . . . -4.612 . 13.295 . 20.077 . -3.641 1.791 -1.173 27 . 34986 M3L HM13 HM13 HM13 3HM1 . H . . N 0 . . . 0 N N . . . . -3.339 . 14.210 . 20.601 . -4.550 1.953 0.349 28 . 34986 M3L HM21 HM21 HM21 1HM2 . H . . N 0 . . . 0 N N . . . . -4.808 . 17.104 . 20.364 . -4.534 0.167 1.950 29 . 34986 M3L HM22 HM22 HM22 2HM2 . H . . N 0 . . . 0 N N . . . . -3.101 . 16.605 . 19.953 . -3.614 -1.320 1.616 30 . 34986 M3L HM23 HM23 HM23 3HM2 . H . . N 0 . . . 0 N N . . . . -4.045 . 17.329 . 18.721 . -2.755 0.199 1.968 31 . 34986 M3L HM31 HM31 HM31 1HM3 . H . . N 0 . . . 0 N N . . . . -6.623 . 15.768 . 19.357 . -4.799 -0.255 -1.648 32 . 34986 M3L HM32 HM32 HM32 2HM3 . H . . N 0 . . . 0 N N . . . . -6.049 . 15.806 . 17.591 . -4.788 -1.581 -0.459 33 . 34986 M3L HM33 HM33 HM33 3HM3 . H . . N 0 . . . 0 N N . . . . -6.326 . 14.295 . 18.266 . -5.708 -0.094 -0.126 34 . 34986 M3L stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 34986 M3L 2 . SING N H N N 2 . 34986 M3L 3 . SING N H2 N N 3 . 34986 M3L 4 . SING CA CB N N 4 . 34986 M3L 5 . SING CA C N N 5 . 34986 M3L 6 . SING CA HA N N 6 . 34986 M3L 7 . SING CB CG N N 7 . 34986 M3L 8 . SING CB HB2 N N 8 . 34986 M3L 9 . SING CB HB3 N N 9 . 34986 M3L 10 . SING CG CD N N 10 . 34986 M3L 11 . SING CG HG2 N N 11 . 34986 M3L 12 . SING CG HG3 N N 12 . 34986 M3L 13 . SING CD CE N N 13 . 34986 M3L 14 . SING CD HD2 N N 14 . 34986 M3L 15 . SING CD HD3 N N 15 . 34986 M3L 16 . SING CE NZ N N 16 . 34986 M3L 17 . SING CE HE2 N N 17 . 34986 M3L 18 . SING CE HE3 N N 18 . 34986 M3L 19 . SING NZ CM1 N N 19 . 34986 M3L 20 . SING NZ CM2 N N 20 . 34986 M3L 21 . SING NZ CM3 N N 21 . 34986 M3L 22 . DOUB C O N N 22 . 34986 M3L 23 . SING C OXT N N 23 . 34986 M3L 24 . SING OXT HXT N N 24 . 34986 M3L 25 . SING CM1 HM11 N N 25 . 34986 M3L 26 . SING CM1 HM12 N N 26 . 34986 M3L 27 . SING CM1 HM13 N N 27 . 34986 M3L 28 . SING CM2 HM21 N N 28 . 34986 M3L 29 . SING CM2 HM22 N N 29 . 34986 M3L 30 . SING CM2 HM23 N N 30 . 34986 M3L 31 . SING CM3 HM31 N N 31 . 34986 M3L 32 . SING CM3 HM32 N N 32 . 34986 M3L 33 . SING CM3 HM33 N N 33 . 34986 M3L stop_ save_ save_chem_comp_SRO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SRO _Chem_comp.Entry_ID 34986 _Chem_comp.ID SRO _Chem_comp.Provenance PDB _Chem_comp.Name SEROTONIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code SRO _Chem_comp.PDB_code SRO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SRO _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 13 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 _Chem_comp.Mon_nstd_flag no _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 3-(2-AMINOETHYL)-1H-INDOL-5-OL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H12 N2 O' _Chem_comp.Formula_weight 176.215 _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 Corina _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/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 InChI InChI 1.03 34986 SRO NCCc1c[nH]c2ccc(O)cc12 SMILES CACTVS 3.341 34986 SRO NCCc1c[nH]c2ccc(O)cc12 SMILES_CANONICAL CACTVS 3.341 34986 SRO Oc1cc2c(cc1)ncc2CCN SMILES ACDLabs 10.04 34986 SRO QZAYGJVTTNCVMB-UHFFFAOYSA-N InChIKey InChI 1.03 34986 SRO c1cc2c(cc1O)c(c[nH]2)CCN SMILES 'OpenEye OEToolkits' 1.5.0 34986 SRO c1cc2c(cc1O)c(c[nH]2)CCN SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34986 SRO 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 3-(2-aminoethyl)-1H-indol-5-ol 'SYSTEMATIC NAME' ACDLabs 10.04 34986 SRO 3-(2-aminoethyl)-1H-indol-5-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34986 SRO 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 OH OH OH OH . O . . N 0 . . . 1 N N . . . . 16.517 . -13.477 . -4.024 . -2.747 2.407 -0.069 1 . 34986 SRO CZ3 CZ3 CZ3 CZ3 . C . . N 0 . . . 1 Y N . . . . 17.384 . -12.477 . -4.338 . -2.163 1.180 -0.014 2 . 34986 SRO CH2 CH2 CH2 CH2 . C . . N 0 . . . 1 Y N . . . . 16.974 . -11.172 . -4.064 . -2.936 0.056 0.269 3 . 34986 SRO CZ2 CZ2 CZ2 CZ2 . C . . N 0 . . . 1 Y N . . . . 17.817 . -10.121 . -4.362 . -2.361 -1.193 0.329 4 . 34986 SRO CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 19.043 . -10.436 . -4.917 . -0.996 -1.342 0.104 5 . 34986 SRO NE1 NE1 NE1 NE1 . N . . N 0 . . . 1 Y N . . . . 20.077 . -9.688 . -5.347 . -0.152 -2.432 0.094 6 . 34986 SRO CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 21.037 . -10.508 . -5.836 . 1.125 -2.028 -0.186 7 . 34986 SRO CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 20.621 . -11.828 . -5.725 . 1.156 -0.698 -0.364 8 . 34986 SRO CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 19.350 . -11.766 . -5.156 . -0.213 -0.209 -0.182 9 . 34986 SRO CE3 CE3 CE3 CE3 . C . . N 0 . . . 1 Y N . . . . 18.547 . -12.739 . -4.865 . -0.808 1.053 -0.245 10 . 34986 SRO CB CB CB CB . C . . N 0 . . . 1 N N . . . . 21.442 . -13.029 . -6.167 . 2.369 0.135 -0.687 11 . 34986 SRO CA CA CA CA . C . . N 0 . . . 1 N N . . . . 22.937 . -12.666 . -6.115 . 2.958 0.702 0.606 12 . 34986 SRO NZ NZ NZ NZ . N . . N 0 . . . 1 N N . . . . 23.769 . -13.828 . -6.409 . 4.141 1.514 0.290 13 . 34986 SRO HOH HOH HOH HOH . H . . N 0 . . . 1 N N . . . . 16.315 . -13.978 . -4.805 . -3.074 2.648 -0.947 14 . 34986 SRO HH2 HH2 HH2 HH2 . H . . N 0 . . . 1 N N . . . . 16.006 . -10.986 . -3.623 . -3.996 0.166 0.445 15 . 34986 SRO HZ2 HZ2 HZ2 HZ2 . H . . N 0 . . . 1 N N . . . . 17.531 . -9.097 . -4.170 . -2.969 -2.058 0.550 16 . 34986 SRO HNE1 HNE1 HNE1 HNE1 . H . . N 0 . . . 0 N N . . . . 20.128 . -8.690 . -5.311 . -0.422 -3.348 0.262 17 . 34986 SRO HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 21.981 . -10.185 . -6.249 . 1.982 -2.683 -0.254 18 . 34986 SRO HE3 HE3 HE3 HE3 . H . . N 0 . . . 1 N N . . . . 18.839 . -13.761 . -5.058 . -0.211 1.924 -0.469 19 . 34986 SRO HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 21.245 . -13.877 . -5.495 . 3.114 -0.486 -1.185 20 . 34986 SRO HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 21.165 . -13.308 . -7.194 . 2.082 0.955 -1.346 21 . 34986 SRO HA1 HA1 HA1 1HA . H . . N 0 . . . 1 N N . . . . 23.141 . -11.883 . -6.860 . 2.213 1.323 1.103 22 . 34986 SRO HA2 HA2 HA2 2HA . H . . N 0 . . . 1 N N . . . . 23.177 . -12.310 . -5.102 . 3.246 -0.118 1.264 23 . 34986 SRO HNZ1 HNZ1 HNZ1 1HNZ . H . . N 0 . . . 0 N N . . . . 23.959 . -13.863 . -7.390 . 3.914 2.243 -0.370 24 . 34986 SRO HNZ2 HNZ2 HNZ2 2HNZ . H . . N 0 . . . 0 N N . . . . 24.630 . -13.758 . -5.905 . 4.549 1.900 1.128 25 . 34986 SRO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OH CZ3 N N 1 . 34986 SRO 2 . SING OH HOH N N 2 . 34986 SRO 3 . DOUB CZ3 CE3 Y N 3 . 34986 SRO 4 . SING CZ3 CH2 Y N 4 . 34986 SRO 5 . DOUB CH2 CZ2 Y N 5 . 34986 SRO 6 . SING CH2 HH2 N N 6 . 34986 SRO 7 . SING CZ2 CE2 Y N 7 . 34986 SRO 8 . SING CZ2 HZ2 N N 8 . 34986 SRO 9 . SING CE2 NE1 Y N 9 . 34986 SRO 10 . DOUB CE2 CD2 Y N 10 . 34986 SRO 11 . SING NE1 CD1 Y N 11 . 34986 SRO 12 . SING NE1 HNE1 N N 12 . 34986 SRO 13 . DOUB CD1 CG Y N 13 . 34986 SRO 14 . SING CD1 HD1 N N 14 . 34986 SRO 15 . SING CG CB N N 15 . 34986 SRO 16 . SING CG CD2 Y N 16 . 34986 SRO 17 . SING CD2 CE3 Y N 17 . 34986 SRO 18 . SING CE3 HE3 N N 18 . 34986 SRO 19 . SING CB CA N N 19 . 34986 SRO 20 . SING CB HB1 N N 20 . 34986 SRO 21 . SING CB HB2 N N 21 . 34986 SRO 22 . SING CA NZ N N 22 . 34986 SRO 23 . SING CA HA1 N N 23 . 34986 SRO 24 . SING CA HA2 N N 24 . 34986 SRO 25 . SING NZ HNZ1 N N 25 . 34986 SRO 26 . SING NZ HNZ2 N N 26 . 34986 SRO stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34986 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 34986 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34986 ZN [Zn++] SMILES CACTVS 3.341 34986 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34986 ZN [Zn+2] SMILES ACDLabs 10.04 34986 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34986 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34986 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 34986 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34986 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34986 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34986 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.88 mM [U-13C; U-15N] TAF3-PHD, 0.88 mM H3K4me3Q5ser, 20 mM potassium phosphate, 4 mM potassium chloride, 10 uM zinc chloride, 0.01 % w/v sodium azide, 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 TAF3-PHD '[U-13C; U-15N]' . . 1 $entity_1 . . 0.88 . . mM . . . . 34986 1 2 H3K4me3Q5ser 'natural abundance' . . 2 $entity_2 . . 0.88 . . mM . . . . 34986 1 3 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 34986 1 4 'potassium chloride' 'natural abundance' . . . . . . 4 . . mM . . . . 34986 1 5 'zinc chloride' 'natural abundance' . . . . . . 10 . . uM . . . . 34986 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 34986 1 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 34986 _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' 44 . mM 34986 1 pH 7.0 . pH 34986 1 pressure 1 . atm 34986 1 temperature 293 . K 34986 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34986 _Software.ID 1 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 34986 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34986 1 'structure calculation' . 34986 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34986 _Software.ID 2 _Software.Type . _Software.Name Poky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Manthey, Tonelli, Clos II, Rahimi, Markley and Lee' . . 34986 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34986 2 'peak picking' . 34986 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 34986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34986 _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 III' . 900 . . . 34986 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 34986 _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 '2D F2-filtered NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 2 '2D F2-filtered TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 4 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34986 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 34986 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34986 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34986 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34986 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 34986 _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 '2D F2-filtered NOESY' . . . 34986 1 2 '2D F2-filtered TOCSY' . . . 34986 1 3 '3D 1H-13C NOESY aliphatic' . . . 34986 1 4 '3D 1H-13C NOESY aromatic' . . . 34986 1 5 '3D 1H-15N NOESY' . . . 34986 1 6 '2D 1H-13C HSQC' . . . 34986 1 7 '2D 1H-15N HSQC' . . . 34986 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 1 1 GLY HA2 H 1 3.924 0.00 . 1 . . . . A 850 GLY HA2 . 34986 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.925 0.00 . 1 . . . . A 850 GLY HA3 . 34986 1 3 . 1 . 1 1 1 GLY CA C 13 43.570 0.01 . 1 . . . . A 850 GLY CA . 34986 1 4 . 1 . 1 2 2 SER HA H 1 4.527 0.00 . 1 . . . . A 851 SER HA . 34986 1 5 . 1 . 1 2 2 SER HB2 H 1 3.869 0.00 . 1 . . . . A 851 SER HB2 . 34986 1 6 . 1 . 1 2 2 SER HB3 H 1 3.871 0.00 . 1 . . . . A 851 SER HB3 . 34986 1 7 . 1 . 1 2 2 SER CA C 13 58.400 0.00 . 1 . . . . A 851 SER CA . 34986 1 8 . 1 . 1 2 2 SER CB C 13 64.025 0.00 . 1 . . . . A 851 SER CB . 34986 1 9 . 1 . 1 3 3 HIS HA H 1 4.720 0.00 . 1 . . . . A 852 HIS HA . 34986 1 10 . 1 . 1 3 3 HIS HB2 H 1 3.168 0.00 . 1 . . . . A 852 HIS HB2 . 34986 1 11 . 1 . 1 3 3 HIS HB3 H 1 3.248 0.00 . 1 . . . . A 852 HIS HB3 . 34986 1 12 . 1 . 1 3 3 HIS HD2 H 1 7.171 0.00 . 1 . . . . A 852 HIS HD2 . 34986 1 13 . 1 . 1 3 3 HIS HE1 H 1 8.197 0.00 . 1 . . . . A 852 HIS HE1 . 34986 1 14 . 1 . 1 3 3 HIS CA C 13 56.144 0.03 . 1 . . . . A 852 HIS CA . 34986 1 15 . 1 . 1 3 3 HIS CB C 13 30.109 0.00 . 1 . . . . A 852 HIS CB . 34986 1 16 . 1 . 1 3 3 HIS CD2 C 13 120.549 0.00 . 1 . . . . A 852 HIS CD2 . 34986 1 17 . 1 . 1 3 3 HIS CE1 C 13 138.170 0.00 . 1 . . . . A 852 HIS CE1 . 34986 1 18 . 1 . 1 4 4 MET H H 1 8.424 0.00 . 1 . . . . A 853 MET H . 34986 1 19 . 1 . 1 4 4 MET HA H 1 4.448 0.00 . 1 . . . . A 853 MET HA . 34986 1 20 . 1 . 1 4 4 MET CA C 13 55.499 0.00 . 1 . . . . A 853 MET CA . 34986 1 21 . 1 . 1 4 4 MET N N 15 121.925 0.00 . 1 . . . . A 853 MET N . 34986 1 22 . 1 . 1 5 5 ALA H H 1 8.434 0.00 . 1 . . . . A 854 ALA H . 34986 1 23 . 1 . 1 5 5 ALA HA H 1 4.347 0.00 . 1 . . . . A 854 ALA HA . 34986 1 24 . 1 . 1 5 5 ALA HB1 H 1 1.435 0.00 . 1 . . . . A 854 ALA HB1 . 34986 1 25 . 1 . 1 5 5 ALA HB2 H 1 1.435 0.00 . 1 . . . . A 854 ALA HB2 . 34986 1 26 . 1 . 1 5 5 ALA HB3 H 1 1.435 0.00 . 1 . . . . A 854 ALA HB3 . 34986 1 27 . 1 . 1 5 5 ALA CA C 13 52.680 0.00 . 1 . . . . A 854 ALA CA . 34986 1 28 . 1 . 1 5 5 ALA CB C 13 19.247 0.00 . 1 . . . . A 854 ALA CB . 34986 1 29 . 1 . 1 5 5 ALA N N 15 125.550 0.00 . 1 . . . . A 854 ALA N . 34986 1 30 . 1 . 1 6 6 MET H H 1 8.358 0.00 . 1 . . . . A 855 MET H . 34986 1 31 . 1 . 1 6 6 MET HA H 1 4.436 0.00 . 1 . . . . A 855 MET HA . 34986 1 32 . 1 . 1 6 6 MET HB2 H 1 2.043 0.00 . 1 . . . . A 855 MET HB2 . 34986 1 33 . 1 . 1 6 6 MET HB3 H 1 1.968 0.00 . 1 . . . . A 855 MET HB3 . 34986 1 34 . 1 . 1 6 6 MET CA C 13 55.227 0.00 . 1 . . . . A 855 MET CA . 34986 1 35 . 1 . 1 6 6 MET CB C 13 32.942 0.02 . 1 . . . . A 855 MET CB . 34986 1 36 . 1 . 1 6 6 MET N N 15 119.511 0.00 . 1 . . . . A 855 MET N . 34986 1 37 . 1 . 1 7 7 ALA H H 1 8.163 0.00 . 1 . . . . A 856 ALA H . 34986 1 38 . 1 . 1 7 7 ALA HA H 1 4.275 0.00 . 1 . . . . A 856 ALA HA . 34986 1 39 . 1 . 1 7 7 ALA HB1 H 1 1.332 0.00 . 1 . . . . A 856 ALA HB1 . 34986 1 40 . 1 . 1 7 7 ALA HB2 H 1 1.332 0.00 . 1 . . . . A 856 ALA HB2 . 34986 1 41 . 1 . 1 7 7 ALA HB3 H 1 1.332 0.00 . 1 . . . . A 856 ALA HB3 . 34986 1 42 . 1 . 1 7 7 ALA CA C 13 52.667 0.00 . 1 . . . . A 856 ALA CA . 34986 1 43 . 1 . 1 7 7 ALA CB C 13 19.775 0.00 . 1 . . . . A 856 ALA CB . 34986 1 44 . 1 . 1 7 7 ALA N N 15 124.379 0.00 . 1 . . . . A 856 ALA N . 34986 1 45 . 1 . 1 8 8 TYR H H 1 8.504 0.00 . 1 . . . . A 857 TYR H . 34986 1 46 . 1 . 1 8 8 TYR HA H 1 4.534 0.00 . 1 . . . . A 857 TYR HA . 34986 1 47 . 1 . 1 8 8 TYR HB2 H 1 2.870 0.00 . 1 . . . . A 857 TYR HB2 . 34986 1 48 . 1 . 1 8 8 TYR HB3 H 1 3.620 0.00 . 1 . . . . A 857 TYR HB3 . 34986 1 49 . 1 . 1 8 8 TYR HD1 H 1 7.063 0.00 . 3 . . . . A 857 TYR HD1 . 34986 1 50 . 1 . 1 8 8 TYR HD2 H 1 7.063 0.00 . 3 . . . . A 857 TYR HD2 . 34986 1 51 . 1 . 1 8 8 TYR HE1 H 1 6.849 0.00 . 3 . . . . A 857 TYR HE1 . 34986 1 52 . 1 . 1 8 8 TYR HE2 H 1 6.849 0.00 . 3 . . . . A 857 TYR HE2 . 34986 1 53 . 1 . 1 8 8 TYR CA C 13 58.154 0.00 . 1 . . . . A 857 TYR CA . 34986 1 54 . 1 . 1 8 8 TYR CB C 13 37.779 0.03 . 1 . . . . A 857 TYR CB . 34986 1 55 . 1 . 1 8 8 TYR CD1 C 13 133.607 0.00 . 1 . . . . A 857 TYR CD1 . 34986 1 56 . 1 . 1 8 8 TYR CE1 C 13 118.627 0.00 . 1 . . . . A 857 TYR CE1 . 34986 1 57 . 1 . 1 8 8 TYR N N 15 118.558 0.00 . 1 . . . . A 857 TYR N . 34986 1 58 . 1 . 1 9 9 VAL H H 1 7.347 0.00 . 1 . . . . A 858 VAL H . 34986 1 59 . 1 . 1 9 9 VAL HA H 1 4.340 0.00 . 1 . . . . A 858 VAL HA . 34986 1 60 . 1 . 1 9 9 VAL HB H 1 1.676 0.00 . 1 . . . . A 858 VAL HB . 34986 1 61 . 1 . 1 9 9 VAL HG11 H 1 0.496 0.00 . 1 . . . . A 858 VAL HG11 . 34986 1 62 . 1 . 1 9 9 VAL HG12 H 1 0.496 0.00 . 1 . . . . A 858 VAL HG12 . 34986 1 63 . 1 . 1 9 9 VAL HG13 H 1 0.496 0.00 . 1 . . . . A 858 VAL HG13 . 34986 1 64 . 1 . 1 9 9 VAL HG21 H 1 0.362 0.00 . 1 . . . . A 858 VAL HG21 . 34986 1 65 . 1 . 1 9 9 VAL HG22 H 1 0.362 0.00 . 1 . . . . A 858 VAL HG22 . 34986 1 66 . 1 . 1 9 9 VAL HG23 H 1 0.362 0.00 . 1 . . . . A 858 VAL HG23 . 34986 1 67 . 1 . 1 9 9 VAL CA C 13 61.406 0.00 . 1 . . . . A 858 VAL CA . 34986 1 68 . 1 . 1 9 9 VAL CB C 13 33.721 0.00 . 1 . . . . A 858 VAL CB . 34986 1 69 . 1 . 1 9 9 VAL CG1 C 13 20.329 0.00 . 1 . . . . A 858 VAL CG1 . 34986 1 70 . 1 . 1 9 9 VAL CG2 C 13 20.564 0.00 . 1 . . . . A 858 VAL CG2 . 34986 1 71 . 1 . 1 9 9 VAL N N 15 119.321 0.00 . 1 . . . . A 858 VAL N . 34986 1 72 . 1 . 1 10 10 ILE H H 1 8.691 0.00 . 1 . . . . A 859 ILE H . 34986 1 73 . 1 . 1 10 10 ILE HA H 1 4.356 0.00 . 1 . . . . A 859 ILE HA . 34986 1 74 . 1 . 1 10 10 ILE HB H 1 1.856 0.00 . 1 . . . . A 859 ILE HB . 34986 1 75 . 1 . 1 10 10 ILE HG12 H 1 1.350 0.00 . 1 . . . . A 859 ILE HG12 . 34986 1 76 . 1 . 1 10 10 ILE HG13 H 1 1.046 0.00 . 1 . . . . A 859 ILE HG13 . 34986 1 77 . 1 . 1 10 10 ILE HG21 H 1 0.818 0.00 . 1 . . . . A 859 ILE HG21 . 34986 1 78 . 1 . 1 10 10 ILE HG22 H 1 0.818 0.00 . 1 . . . . A 859 ILE HG22 . 34986 1 79 . 1 . 1 10 10 ILE HG23 H 1 0.818 0.00 . 1 . . . . A 859 ILE HG23 . 34986 1 80 . 1 . 1 10 10 ILE HD11 H 1 0.813 0.00 . 1 . . . . A 859 ILE HD11 . 34986 1 81 . 1 . 1 10 10 ILE HD12 H 1 0.813 0.00 . 1 . . . . A 859 ILE HD12 . 34986 1 82 . 1 . 1 10 10 ILE HD13 H 1 0.813 0.00 . 1 . . . . A 859 ILE HD13 . 34986 1 83 . 1 . 1 10 10 ILE CA C 13 60.078 0.00 . 1 . . . . A 859 ILE CA . 34986 1 84 . 1 . 1 10 10 ILE CB C 13 40.142 0.00 . 1 . . . . A 859 ILE CB . 34986 1 85 . 1 . 1 10 10 ILE CG1 C 13 26.922 0.01 . 1 . . . . A 859 ILE CG1 . 34986 1 86 . 1 . 1 10 10 ILE CG2 C 13 17.778 0.00 . 1 . . . . A 859 ILE CG2 . 34986 1 87 . 1 . 1 10 10 ILE CD1 C 13 13.258 0.00 . 1 . . . . A 859 ILE CD1 . 34986 1 88 . 1 . 1 10 10 ILE N N 15 124.649 0.00 . 1 . . . . A 859 ILE N . 34986 1 89 . 1 . 1 11 11 ARG H H 1 8.207 0.00 . 1 . . . . A 860 ARG H . 34986 1 90 . 1 . 1 11 11 ARG HA H 1 5.192 0.00 . 1 . . . . A 860 ARG HA . 34986 1 91 . 1 . 1 11 11 ARG HB2 H 1 1.578 0.00 . 2 . . . . A 860 ARG HB2 . 34986 1 92 . 1 . 1 11 11 ARG HB3 H 1 1.578 0.00 . 2 . . . . A 860 ARG HB3 . 34986 1 93 . 1 . 1 11 11 ARG HG2 H 1 1.459 0.00 . 1 . . . . A 860 ARG HG2 . 34986 1 94 . 1 . 1 11 11 ARG HG3 H 1 1.376 0.00 . 1 . . . . A 860 ARG HG3 . 34986 1 95 . 1 . 1 11 11 ARG HD2 H 1 3.041 0.00 . 2 . . . . A 860 ARG HD2 . 34986 1 96 . 1 . 1 11 11 ARG HD3 H 1 3.041 0.00 . 2 . . . . A 860 ARG HD3 . 34986 1 97 . 1 . 1 11 11 ARG CA C 13 54.056 0.00 . 1 . . . . A 860 ARG CA . 34986 1 98 . 1 . 1 11 11 ARG CB C 13 33.259 0.00 . 1 . . . . A 860 ARG CB . 34986 1 99 . 1 . 1 11 11 ARG CG C 13 27.726 0.00 . 1 . . . . A 860 ARG CG . 34986 1 100 . 1 . 1 11 11 ARG CD C 13 43.328 0.00 . 1 . . . . A 860 ARG CD . 34986 1 101 . 1 . 1 11 11 ARG N N 15 122.053 0.00 . 1 . . . . A 860 ARG N . 34986 1 102 . 1 . 1 12 12 ASP H H 1 8.560 0.00 . 1 . . . . A 861 ASP H . 34986 1 103 . 1 . 1 12 12 ASP HA H 1 4.620 0.00 . 1 . . . . A 861 ASP HA . 34986 1 104 . 1 . 1 12 12 ASP HB3 H 1 3.338 0.00 . 1 . . . . A 861 ASP HB3 . 34986 1 105 . 1 . 1 12 12 ASP CA C 13 52.580 0.00 . 1 . . . . A 861 ASP CA . 34986 1 106 . 1 . 1 12 12 ASP CB C 13 41.469 0.00 . 1 . . . . A 861 ASP CB . 34986 1 107 . 1 . 1 12 12 ASP N N 15 122.211 0.00 . 1 . . . . A 861 ASP N . 34986 1 108 . 1 . 1 13 13 GLU H H 1 8.966 0.00 . 1 . . . . A 862 GLU H . 34986 1 109 . 1 . 1 13 13 GLU HA H 1 3.941 0.00 . 1 . . . . A 862 GLU HA . 34986 1 110 . 1 . 1 13 13 GLU HB2 H 1 1.518 0.00 . 1 . . . . A 862 GLU HB2 . 34986 1 111 . 1 . 1 13 13 GLU HB3 H 1 1.406 0.00 . 1 . . . . A 862 GLU HB3 . 34986 1 112 . 1 . 1 13 13 GLU HG2 H 1 1.209 0.00 . 2 . . . . A 862 GLU HG2 . 34986 1 113 . 1 . 1 13 13 GLU HG3 H 1 1.209 0.00 . 2 . . . . A 862 GLU HG3 . 34986 1 114 . 1 . 1 13 13 GLU CA C 13 58.113 0.00 . 1 . . . . A 862 GLU CA . 34986 1 115 . 1 . 1 13 13 GLU CB C 13 28.614 0.00 . 1 . . . . A 862 GLU CB . 34986 1 116 . 1 . 1 13 13 GLU CG C 13 34.879 0.00 . 1 . . . . A 862 GLU CG . 34986 1 117 . 1 . 1 13 13 GLU N N 15 117.331 0.00 . 1 . . . . A 862 GLU N . 34986 1 118 . 1 . 1 14 14 TRP H H 1 8.011 0.00 . 1 . . . . A 863 TRP H . 34986 1 119 . 1 . 1 14 14 TRP HA H 1 4.760 0.00 . 1 . . . . A 863 TRP HA . 34986 1 120 . 1 . 1 14 14 TRP HB2 H 1 3.179 0.00 . 1 . . . . A 863 TRP HB2 . 34986 1 121 . 1 . 1 14 14 TRP HB3 H 1 3.564 0.00 . 1 . . . . A 863 TRP HB3 . 34986 1 122 . 1 . 1 14 14 TRP HD1 H 1 7.260 0.00 . 1 . . . . A 863 TRP HD1 . 34986 1 123 . 1 . 1 14 14 TRP HE1 H 1 10.074 0.00 . 1 . . . . A 863 TRP HE1 . 34986 1 124 . 1 . 1 14 14 TRP HE3 H 1 7.666 0.00 . 1 . . . . A 863 TRP HE3 . 34986 1 125 . 1 . 1 14 14 TRP HZ2 H 1 7.459 0.00 . 1 . . . . A 863 TRP HZ2 . 34986 1 126 . 1 . 1 14 14 TRP HZ3 H 1 7.173 0.00 . 1 . . . . A 863 TRP HZ3 . 34986 1 127 . 1 . 1 14 14 TRP HH2 H 1 7.219 0.00 . 1 . . . . A 863 TRP HH2 . 34986 1 128 . 1 . 1 14 14 TRP CA C 13 56.990 0.00 . 1 . . . . A 863 TRP CA . 34986 1 129 . 1 . 1 14 14 TRP CB C 13 29.091 0.03 . 1 . . . . A 863 TRP CB . 34986 1 130 . 1 . 1 14 14 TRP CD1 C 13 127.408 0.00 . 1 . . . . A 863 TRP CD1 . 34986 1 131 . 1 . 1 14 14 TRP CE3 C 13 121.194 0.00 . 1 . . . . A 863 TRP CE3 . 34986 1 132 . 1 . 1 14 14 TRP CZ2 C 13 115.606 0.00 . 1 . . . . A 863 TRP CZ2 . 34986 1 133 . 1 . 1 14 14 TRP CZ3 C 13 122.654 0.00 . 1 . . . . A 863 TRP CZ3 . 34986 1 134 . 1 . 1 14 14 TRP CH2 C 13 125.222 0.00 . 1 . . . . A 863 TRP CH2 . 34986 1 135 . 1 . 1 14 14 TRP N N 15 120.370 0.00 . 1 . . . . A 863 TRP N . 34986 1 136 . 1 . 1 14 14 TRP NE1 N 15 128.997 0.00 . 1 . . . . A 863 TRP NE1 . 34986 1 137 . 1 . 1 15 15 GLY H H 1 8.121 0.00 . 1 . . . . A 864 GLY H . 34986 1 138 . 1 . 1 15 15 GLY HA2 H 1 4.343 0.00 . 1 . . . . A 864 GLY HA2 . 34986 1 139 . 1 . 1 15 15 GLY HA3 H 1 3.631 0.00 . 1 . . . . A 864 GLY HA3 . 34986 1 140 . 1 . 1 15 15 GLY CA C 13 45.216 0.01 . 1 . . . . A 864 GLY CA . 34986 1 141 . 1 . 1 15 15 GLY N N 15 107.593 0.00 . 1 . . . . A 864 GLY N . 34986 1 142 . 1 . 1 16 16 ASN H H 1 8.865 0.00 . 1 . . . . A 865 ASN H . 34986 1 143 . 1 . 1 16 16 ASN HA H 1 4.774 0.00 . 1 . . . . A 865 ASN HA . 34986 1 144 . 1 . 1 16 16 ASN HB2 H 1 3.046 0.00 . 1 . . . . A 865 ASN HB2 . 34986 1 145 . 1 . 1 16 16 ASN HB3 H 1 2.726 0.00 . 1 . . . . A 865 ASN HB3 . 34986 1 146 . 1 . 1 16 16 ASN HD21 H 1 7.307 0.00 . 1 . . . . A 865 ASN HD21 . 34986 1 147 . 1 . 1 16 16 ASN HD22 H 1 8.898 0.01 . 1 . . . . A 865 ASN HD22 . 34986 1 148 . 1 . 1 16 16 ASN CA C 13 53.131 0.00 . 1 . . . . A 865 ASN CA . 34986 1 149 . 1 . 1 16 16 ASN CB C 13 38.824 0.03 . 1 . . . . A 865 ASN CB . 34986 1 150 . 1 . 1 16 16 ASN N N 15 121.208 0.00 . 1 . . . . A 865 ASN N . 34986 1 151 . 1 . 1 16 16 ASN ND2 N 15 118.581 0.00 . 1 . . . . A 865 ASN ND2 . 34986 1 152 . 1 . 1 17 17 GLN H H 1 8.706 0.00 . 1 . . . . A 866 GLN H . 34986 1 153 . 1 . 1 17 17 GLN HA H 1 4.559 0.00 . 1 . . . . A 866 GLN HA . 34986 1 154 . 1 . 1 17 17 GLN HB2 H 1 1.480 0.00 . 1 . . . . A 866 GLN HB2 . 34986 1 155 . 1 . 1 17 17 GLN HB3 H 1 1.791 0.00 . 1 . . . . A 866 GLN HB3 . 34986 1 156 . 1 . 1 17 17 GLN HG2 H 1 1.510 0.00 . 1 . . . . A 866 GLN HG2 . 34986 1 157 . 1 . 1 17 17 GLN HG3 H 1 2.071 0.00 . 1 . . . . A 866 GLN HG3 . 34986 1 158 . 1 . 1 17 17 GLN HE22 H 1 6.869 0.00 . 1 . . . . A 866 GLN HE22 . 34986 1 159 . 1 . 1 17 17 GLN CA C 13 56.170 0.00 . 1 . . . . A 866 GLN CA . 34986 1 160 . 1 . 1 17 17 GLN CB C 13 29.983 0.00 . 1 . . . . A 866 GLN CB . 34986 1 161 . 1 . 1 17 17 GLN CG C 13 34.230 0.04 . 1 . . . . A 866 GLN CG . 34986 1 162 . 1 . 1 17 17 GLN N N 15 121.417 0.00 . 1 . . . . A 866 GLN N . 34986 1 163 . 1 . 1 17 17 GLN NE2 N 15 111.055 0.00 . 1 . . . . A 866 GLN NE2 . 34986 1 164 . 1 . 1 18 18 ILE H H 1 8.580 0.00 . 1 . . . . A 867 ILE H . 34986 1 165 . 1 . 1 18 18 ILE HA H 1 4.489 0.00 . 1 . . . . A 867 ILE HA . 34986 1 166 . 1 . 1 18 18 ILE HB H 1 1.706 0.00 . 1 . . . . A 867 ILE HB . 34986 1 167 . 1 . 1 18 18 ILE HG12 H 1 1.439 0.00 . 1 . . . . A 867 ILE HG12 . 34986 1 168 . 1 . 1 18 18 ILE HG13 H 1 1.129 0.00 . 1 . . . . A 867 ILE HG13 . 34986 1 169 . 1 . 1 18 18 ILE HG21 H 1 0.979 0.00 . 1 . . . . A 867 ILE HG21 . 34986 1 170 . 1 . 1 18 18 ILE HG22 H 1 0.979 0.00 . 1 . . . . A 867 ILE HG22 . 34986 1 171 . 1 . 1 18 18 ILE HG23 H 1 0.979 0.00 . 1 . . . . A 867 ILE HG23 . 34986 1 172 . 1 . 1 18 18 ILE HD11 H 1 0.862 0.00 . 1 . . . . A 867 ILE HD11 . 34986 1 173 . 1 . 1 18 18 ILE HD12 H 1 0.862 0.00 . 1 . . . . A 867 ILE HD12 . 34986 1 174 . 1 . 1 18 18 ILE HD13 H 1 0.862 0.00 . 1 . . . . A 867 ILE HD13 . 34986 1 175 . 1 . 1 18 18 ILE CA C 13 60.059 0.00 . 1 . . . . A 867 ILE CA . 34986 1 176 . 1 . 1 18 18 ILE CB C 13 40.627 0.00 . 1 . . . . A 867 ILE CB . 34986 1 177 . 1 . 1 18 18 ILE CG1 C 13 27.211 0.01 . 1 . . . . A 867 ILE CG1 . 34986 1 178 . 1 . 1 18 18 ILE CG2 C 13 17.675 0.00 . 1 . . . . A 867 ILE CG2 . 34986 1 179 . 1 . 1 18 18 ILE CD1 C 13 13.245 0.00 . 1 . . . . A 867 ILE CD1 . 34986 1 180 . 1 . 1 18 18 ILE N N 15 124.652 0.00 . 1 . . . . A 867 ILE N . 34986 1 181 . 1 . 1 19 19 TRP H H 1 8.946 0.00 . 1 . . . . A 868 TRP H . 34986 1 182 . 1 . 1 19 19 TRP HA H 1 4.799 0.00 . 1 . . . . A 868 TRP HA . 34986 1 183 . 1 . 1 19 19 TRP HB2 H 1 2.796 0.00 . 1 . . . . A 868 TRP HB2 . 34986 1 184 . 1 . 1 19 19 TRP HB3 H 1 3.030 0.00 . 1 . . . . A 868 TRP HB3 . 34986 1 185 . 1 . 1 19 19 TRP HD1 H 1 7.747 0.00 . 1 . . . . A 868 TRP HD1 . 34986 1 186 . 1 . 1 19 19 TRP HE1 H 1 10.002 0.00 . 1 . . . . A 868 TRP HE1 . 34986 1 187 . 1 . 1 19 19 TRP HE3 H 1 7.837 0.00 . 1 . . . . A 868 TRP HE3 . 34986 1 188 . 1 . 1 19 19 TRP HZ2 H 1 7.446 0.00 . 1 . . . . A 868 TRP HZ2 . 34986 1 189 . 1 . 1 19 19 TRP HZ3 H 1 7.107 0.00 . 1 . . . . A 868 TRP HZ3 . 34986 1 190 . 1 . 1 19 19 TRP HH2 H 1 7.133 0.00 . 1 . . . . A 868 TRP HH2 . 34986 1 191 . 1 . 1 19 19 TRP CA C 13 59.044 0.00 . 1 . . . . A 868 TRP CA . 34986 1 192 . 1 . 1 19 19 TRP CB C 13 31.682 0.01 . 1 . . . . A 868 TRP CB . 34986 1 193 . 1 . 1 19 19 TRP CD1 C 13 128.872 0.02 . 1 . . . . A 868 TRP CD1 . 34986 1 194 . 1 . 1 19 19 TRP CE3 C 13 122.441 0.00 . 1 . . . . A 868 TRP CE3 . 34986 1 195 . 1 . 1 19 19 TRP CZ2 C 13 114.810 0.00 . 1 . . . . A 868 TRP CZ2 . 34986 1 196 . 1 . 1 19 19 TRP CZ3 C 13 122.749 0.00 . 1 . . . . A 868 TRP CZ3 . 34986 1 197 . 1 . 1 19 19 TRP CH2 C 13 124.793 0.00 . 1 . . . . A 868 TRP CH2 . 34986 1 198 . 1 . 1 19 19 TRP N N 15 127.668 0.02 . 1 . . . . A 868 TRP N . 34986 1 199 . 1 . 1 19 19 TRP NE1 N 15 130.681 0.00 . 1 . . . . A 868 TRP NE1 . 34986 1 200 . 1 . 1 20 20 ILE H H 1 8.676 0.00 . 1 . . . . A 869 ILE H . 34986 1 201 . 1 . 1 20 20 ILE HA H 1 4.080 0.00 . 1 . . . . A 869 ILE HA . 34986 1 202 . 1 . 1 20 20 ILE HB H 1 1.787 0.00 . 1 . . . . A 869 ILE HB . 34986 1 203 . 1 . 1 20 20 ILE HG12 H 1 1.321 0.00 . 1 . . . . A 869 ILE HG12 . 34986 1 204 . 1 . 1 20 20 ILE HG13 H 1 1.091 0.00 . 1 . . . . A 869 ILE HG13 . 34986 1 205 . 1 . 1 20 20 ILE HG21 H 1 0.629 0.00 . 1 . . . . A 869 ILE HG21 . 34986 1 206 . 1 . 1 20 20 ILE HG22 H 1 0.629 0.00 . 1 . . . . A 869 ILE HG22 . 34986 1 207 . 1 . 1 20 20 ILE HG23 H 1 0.629 0.00 . 1 . . . . A 869 ILE HG23 . 34986 1 208 . 1 . 1 20 20 ILE HD11 H 1 0.637 0.00 . 1 . . . . A 869 ILE HD11 . 34986 1 209 . 1 . 1 20 20 ILE HD12 H 1 0.637 0.00 . 1 . . . . A 869 ILE HD12 . 34986 1 210 . 1 . 1 20 20 ILE HD13 H 1 0.637 0.00 . 1 . . . . A 869 ILE HD13 . 34986 1 211 . 1 . 1 20 20 ILE CA C 13 58.378 0.00 . 1 . . . . A 869 ILE CA . 34986 1 212 . 1 . 1 20 20 ILE CB C 13 39.041 0.00 . 1 . . . . A 869 ILE CB . 34986 1 213 . 1 . 1 20 20 ILE CG1 C 13 27.129 0.01 . 1 . . . . A 869 ILE CG1 . 34986 1 214 . 1 . 1 20 20 ILE CG2 C 13 17.146 0.00 . 1 . . . . A 869 ILE CG2 . 34986 1 215 . 1 . 1 20 20 ILE CD1 C 13 11.199 0.00 . 1 . . . . A 869 ILE CD1 . 34986 1 216 . 1 . 1 20 20 ILE N N 15 121.796 0.00 . 1 . . . . A 869 ILE N . 34986 1 217 . 1 . 1 21 21 CYS H H 1 7.982 0.00 . 1 . . . . A 870 CYS H . 34986 1 218 . 1 . 1 21 21 CYS HA H 1 5.246 0.00 . 1 . . . . A 870 CYS HA . 34986 1 219 . 1 . 1 21 21 CYS HB2 H 1 1.933 0.00 . 1 . . . . A 870 CYS HB2 . 34986 1 220 . 1 . 1 21 21 CYS HB3 H 1 3.562 0.00 . 1 . . . . A 870 CYS HB3 . 34986 1 221 . 1 . 1 21 21 CYS CA C 13 55.492 0.00 . 1 . . . . A 870 CYS CA . 34986 1 222 . 1 . 1 21 21 CYS CB C 13 32.463 0.01 . 1 . . . . A 870 CYS CB . 34986 1 223 . 1 . 1 21 21 CYS N N 15 130.013 0.00 . 1 . . . . A 870 CYS N . 34986 1 224 . 1 . 1 22 22 PRO HA H 1 4.229 0.00 . 1 . . . . A 871 PRO HA . 34986 1 225 . 1 . 1 22 22 PRO HB2 H 1 2.032 0.00 . 1 . . . . A 871 PRO HB2 . 34986 1 226 . 1 . 1 22 22 PRO HB3 H 1 1.722 0.00 . 1 . . . . A 871 PRO HB3 . 34986 1 227 . 1 . 1 22 22 PRO HG2 H 1 1.508 0.00 . 1 . . . . A 871 PRO HG2 . 34986 1 228 . 1 . 1 22 22 PRO HG3 H 1 1.138 0.00 . 1 . . . . A 871 PRO HG3 . 34986 1 229 . 1 . 1 22 22 PRO HD2 H 1 1.530 0.00 . 1 . . . . A 871 PRO HD2 . 34986 1 230 . 1 . 1 22 22 PRO HD3 H 1 4.399 0.00 . 1 . . . . A 871 PRO HD3 . 34986 1 231 . 1 . 1 22 22 PRO CA C 13 63.058 0.00 . 1 . . . . A 871 PRO CA . 34986 1 232 . 1 . 1 22 22 PRO CB C 13 31.895 0.01 . 1 . . . . A 871 PRO CB . 34986 1 233 . 1 . 1 22 22 PRO CG C 13 27.838 0.00 . 1 . . . . A 871 PRO CG . 34986 1 234 . 1 . 1 22 22 PRO CD C 13 50.797 0.01 . 1 . . . . A 871 PRO CD . 34986 1 235 . 1 . 1 23 23 GLY H H 1 8.798 0.00 . 1 . . . . A 872 GLY H . 34986 1 236 . 1 . 1 23 23 GLY HA2 H 1 4.273 0.00 . 1 . . . . A 872 GLY HA2 . 34986 1 237 . 1 . 1 23 23 GLY HA3 H 1 3.871 0.00 . 1 . . . . A 872 GLY HA3 . 34986 1 238 . 1 . 1 23 23 GLY CA C 13 46.200 0.03 . 1 . . . . A 872 GLY CA . 34986 1 239 . 1 . 1 23 23 GLY N N 15 107.866 0.00 . 1 . . . . A 872 GLY N . 34986 1 240 . 1 . 1 24 24 CYS H H 1 7.686 0.00 . 1 . . . . A 873 CYS H . 34986 1 241 . 1 . 1 24 24 CYS HA H 1 5.081 0.00 . 1 . . . . A 873 CYS HA . 34986 1 242 . 1 . 1 24 24 CYS HB2 H 1 3.228 0.00 . 1 . . . . A 873 CYS HB2 . 34986 1 243 . 1 . 1 24 24 CYS HB3 H 1 3.274 0.00 . 1 . . . . A 873 CYS HB3 . 34986 1 244 . 1 . 1 24 24 CYS CA C 13 57.424 0.00 . 1 . . . . A 873 CYS CA . 34986 1 245 . 1 . 1 24 24 CYS CB C 13 32.404 0.01 . 1 . . . . A 873 CYS CB . 34986 1 246 . 1 . 1 24 24 CYS N N 15 116.487 0.00 . 1 . . . . A 873 CYS N . 34986 1 247 . 1 . 1 25 25 ASN H H 1 8.951 0.00 . 1 . . . . A 874 ASN H . 34986 1 248 . 1 . 1 25 25 ASN HA H 1 4.432 0.00 . 1 . . . . A 874 ASN HA . 34986 1 249 . 1 . 1 25 25 ASN HB2 H 1 2.925 0.00 . 1 . . . . A 874 ASN HB2 . 34986 1 250 . 1 . 1 25 25 ASN HB3 H 1 3.171 0.00 . 1 . . . . A 874 ASN HB3 . 34986 1 251 . 1 . 1 25 25 ASN HD21 H 1 6.794 0.00 . 1 . . . . A 874 ASN HD21 . 34986 1 252 . 1 . 1 25 25 ASN HD22 H 1 7.521 0.00 . 1 . . . . A 874 ASN HD22 . 34986 1 253 . 1 . 1 25 25 ASN CA C 13 55.426 0.00 . 1 . . . . A 874 ASN CA . 34986 1 254 . 1 . 1 25 25 ASN CB C 13 37.889 0.02 . 1 . . . . A 874 ASN CB . 34986 1 255 . 1 . 1 25 25 ASN N N 15 120.205 0.00 . 1 . . . . A 874 ASN N . 34986 1 256 . 1 . 1 25 25 ASN ND2 N 15 111.992 0.01 . 1 . . . . A 874 ASN ND2 . 34986 1 257 . 1 . 1 26 26 LYS H H 1 8.591 0.00 . 1 . . . . A 875 LYS H . 34986 1 258 . 1 . 1 26 26 LYS HA H 1 5.039 0.00 . 1 . . . . A 875 LYS HA . 34986 1 259 . 1 . 1 26 26 LYS HB2 H 1 2.435 0.00 . 1 . . . . A 875 LYS HB2 . 34986 1 260 . 1 . 1 26 26 LYS HB3 H 1 2.101 0.00 . 1 . . . . A 875 LYS HB3 . 34986 1 261 . 1 . 1 26 26 LYS HG2 H 1 1.502 0.00 . 1 . . . . A 875 LYS HG2 . 34986 1 262 . 1 . 1 26 26 LYS HG3 H 1 1.675 0.00 . 1 . . . . A 875 LYS HG3 . 34986 1 263 . 1 . 1 26 26 LYS HD2 H 1 1.770 0.00 . 2 . . . . A 875 LYS HD2 . 34986 1 264 . 1 . 1 26 26 LYS HD3 H 1 1.770 0.00 . 2 . . . . A 875 LYS HD3 . 34986 1 265 . 1 . 1 26 26 LYS CA C 13 53.923 0.00 . 1 . . . . A 875 LYS CA . 34986 1 266 . 1 . 1 26 26 LYS CB C 13 33.004 0.02 . 1 . . . . A 875 LYS CB . 34986 1 267 . 1 . 1 26 26 LYS CG C 13 25.036 0.01 . 1 . . . . A 875 LYS CG . 34986 1 268 . 1 . 1 26 26 LYS CD C 13 29.004 0.00 . 1 . . . . A 875 LYS CD . 34986 1 269 . 1 . 1 26 26 LYS N N 15 119.373 0.00 . 1 . . . . A 875 LYS N . 34986 1 270 . 1 . 1 27 27 PRO HA H 1 5.104 0.00 . 1 . . . . A 876 PRO HA . 34986 1 271 . 1 . 1 27 27 PRO HB2 H 1 2.216 0.00 . 1 . . . . A 876 PRO HB2 . 34986 1 272 . 1 . 1 27 27 PRO HB3 H 1 2.067 0.00 . 1 . . . . A 876 PRO HB3 . 34986 1 273 . 1 . 1 27 27 PRO HG2 H 1 1.988 0.00 . 2 . . . . A 876 PRO HG2 . 34986 1 274 . 1 . 1 27 27 PRO HG3 H 1 1.988 0.00 . 2 . . . . A 876 PRO HG3 . 34986 1 275 . 1 . 1 27 27 PRO HD2 H 1 3.846 0.00 . 1 . . . . A 876 PRO HD2 . 34986 1 276 . 1 . 1 27 27 PRO HD3 H 1 3.757 0.00 . 1 . . . . A 876 PRO HD3 . 34986 1 277 . 1 . 1 27 27 PRO CA C 13 62.204 0.00 . 1 . . . . A 876 PRO CA . 34986 1 278 . 1 . 1 27 27 PRO CB C 13 33.551 0.02 . 1 . . . . A 876 PRO CB . 34986 1 279 . 1 . 1 27 27 PRO CG C 13 27.213 0.00 . 1 . . . . A 876 PRO CG . 34986 1 280 . 1 . 1 27 27 PRO CD C 13 50.936 0.00 . 1 . . . . A 876 PRO CD . 34986 1 281 . 1 . 1 28 28 ASP H H 1 8.238 0.00 . 1 . . . . A 877 ASP H . 34986 1 282 . 1 . 1 28 28 ASP HA H 1 4.566 0.00 . 1 . . . . A 877 ASP HA . 34986 1 283 . 1 . 1 28 28 ASP HB2 H 1 2.585 0.01 . 1 . . . . A 877 ASP HB2 . 34986 1 284 . 1 . 1 28 28 ASP HB3 H 1 3.027 0.00 . 1 . . . . A 877 ASP HB3 . 34986 1 285 . 1 . 1 28 28 ASP CA C 13 54.724 0.01 . 1 . . . . A 877 ASP CA . 34986 1 286 . 1 . 1 28 28 ASP CB C 13 42.668 0.06 . 1 . . . . A 877 ASP CB . 34986 1 287 . 1 . 1 28 28 ASP N N 15 119.466 0.02 . 1 . . . . A 877 ASP N . 34986 1 288 . 1 . 1 29 29 ASP H H 1 9.482 0.00 . 1 . . . . A 878 ASP H . 34986 1 289 . 1 . 1 29 29 ASP HA H 1 4.848 0.00 . 1 . . . . A 878 ASP HA . 34986 1 290 . 1 . 1 29 29 ASP HB2 H 1 3.201 0.00 . 1 . . . . A 878 ASP HB2 . 34986 1 291 . 1 . 1 29 29 ASP HB3 H 1 2.614 0.00 . 1 . . . . A 878 ASP HB3 . 34986 1 292 . 1 . 1 29 29 ASP CB C 13 41.352 0.03 . 1 . . . . A 878 ASP CB . 34986 1 293 . 1 . 1 29 29 ASP N N 15 130.191 0.01 . 1 . . . . A 878 ASP N . 34986 1 294 . 1 . 1 30 30 GLY H H 1 8.679 0.00 . 1 . . . . A 879 GLY H . 34986 1 295 . 1 . 1 30 30 GLY HA2 H 1 4.381 0.01 . 1 . . . . A 879 GLY HA2 . 34986 1 296 . 1 . 1 30 30 GLY HA3 H 1 3.802 0.00 . 1 . . . . A 879 GLY HA3 . 34986 1 297 . 1 . 1 30 30 GLY CA C 13 45.440 0.02 . 1 . . . . A 879 GLY CA . 34986 1 298 . 1 . 1 30 30 GLY N N 15 110.860 0.01 . 1 . . . . A 879 GLY N . 34986 1 299 . 1 . 1 31 31 SER H H 1 8.287 0.00 . 1 . . . . A 880 SER H . 34986 1 300 . 1 . 1 31 31 SER HA H 1 3.969 0.00 . 1 . . . . A 880 SER HA . 34986 1 301 . 1 . 1 31 31 SER HB2 H 1 3.830 0.00 . 1 . . . . A 880 SER HB2 . 34986 1 302 . 1 . 1 31 31 SER HB3 H 1 3.905 0.00 . 1 . . . . A 880 SER HB3 . 34986 1 303 . 1 . 1 31 31 SER CA C 13 57.894 0.02 . 1 . . . . A 880 SER CA . 34986 1 304 . 1 . 1 31 31 SER CB C 13 61.054 0.01 . 1 . . . . A 880 SER CB . 34986 1 305 . 1 . 1 31 31 SER N N 15 117.567 0.01 . 1 . . . . A 880 SER N . 34986 1 306 . 1 . 1 32 32 PRO HA H 1 4.365 0.00 . 1 . . . . A 881 PRO HA . 34986 1 307 . 1 . 1 32 32 PRO HB2 H 1 0.184 0.00 . 1 . . . . A 881 PRO HB2 . 34986 1 308 . 1 . 1 32 32 PRO HB3 H 1 -0.384 0.00 . 1 . . . . A 881 PRO HB3 . 34986 1 309 . 1 . 1 32 32 PRO HG2 H 1 0.836 0.00 . 1 . . . . A 881 PRO HG2 . 34986 1 310 . 1 . 1 32 32 PRO HG3 H 1 0.944 0.00 . 1 . . . . A 881 PRO HG3 . 34986 1 311 . 1 . 1 32 32 PRO HD2 H 1 2.926 0.01 . 1 . . . . A 881 PRO HD2 . 34986 1 312 . 1 . 1 32 32 PRO HD3 H 1 2.705 0.00 . 1 . . . . A 881 PRO HD3 . 34986 1 313 . 1 . 1 32 32 PRO CA C 13 64.073 0.03 . 1 . . . . A 881 PRO CA . 34986 1 314 . 1 . 1 32 32 PRO CB C 13 29.899 0.03 . 1 . . . . A 881 PRO CB . 34986 1 315 . 1 . 1 32 32 PRO CG C 13 27.469 0.01 . 1 . . . . A 881 PRO CG . 34986 1 316 . 1 . 1 32 32 PRO CD C 13 49.330 0.01 . 1 . . . . A 881 PRO CD . 34986 1 317 . 1 . 1 33 33 MET H H 1 8.693 0.00 . 1 . . . . A 882 MET H . 34986 1 318 . 1 . 1 33 33 MET HA H 1 5.663 0.01 . 1 . . . . A 882 MET HA . 34986 1 319 . 1 . 1 33 33 MET HB2 H 1 2.335 0.00 . 1 . . . . A 882 MET HB2 . 34986 1 320 . 1 . 1 33 33 MET HB3 H 1 1.751 0.00 . 1 . . . . A 882 MET HB3 . 34986 1 321 . 1 . 1 33 33 MET HG2 H 1 1.886 0.00 . 1 . . . . A 882 MET HG2 . 34986 1 322 . 1 . 1 33 33 MET HG3 H 1 2.941 0.00 . 1 . . . . A 882 MET HG3 . 34986 1 323 . 1 . 1 33 33 MET HE1 H 1 1.421 0.00 . 1 . . . . A 882 MET HE1 . 34986 1 324 . 1 . 1 33 33 MET HE2 H 1 1.421 0.00 . 1 . . . . A 882 MET HE2 . 34986 1 325 . 1 . 1 33 33 MET HE3 H 1 1.421 0.00 . 1 . . . . A 882 MET HE3 . 34986 1 326 . 1 . 1 33 33 MET CA C 13 54.575 0.04 . 1 . . . . A 882 MET CA . 34986 1 327 . 1 . 1 33 33 MET CB C 13 42.077 0.00 . 1 . . . . A 882 MET CB . 34986 1 328 . 1 . 1 33 33 MET CG C 13 34.612 0.02 . 1 . . . . A 882 MET CG . 34986 1 329 . 1 . 1 33 33 MET CE C 13 17.698 0.00 . 1 . . . . A 882 MET CE . 34986 1 330 . 1 . 1 33 33 MET N N 15 119.252 0.02 . 1 . . . . A 882 MET N . 34986 1 331 . 1 . 1 34 34 ILE H H 1 9.770 0.00 . 1 . . . . A 883 ILE H . 34986 1 332 . 1 . 1 34 34 ILE HA H 1 5.205 0.00 . 1 . . . . A 883 ILE HA . 34986 1 333 . 1 . 1 34 34 ILE HB H 1 1.122 0.00 . 1 . . . . A 883 ILE HB . 34986 1 334 . 1 . 1 34 34 ILE HG12 H 1 1.345 0.00 . 1 . . . . A 883 ILE HG12 . 34986 1 335 . 1 . 1 34 34 ILE HG13 H 1 0.353 0.00 . 1 . . . . A 883 ILE HG13 . 34986 1 336 . 1 . 1 34 34 ILE HG21 H 1 -0.298 0.00 . 1 . . . . A 883 ILE HG21 . 34986 1 337 . 1 . 1 34 34 ILE HG22 H 1 -0.298 0.00 . 1 . . . . A 883 ILE HG22 . 34986 1 338 . 1 . 1 34 34 ILE HG23 H 1 -0.298 0.00 . 1 . . . . A 883 ILE HG23 . 34986 1 339 . 1 . 1 34 34 ILE HD11 H 1 -0.407 0.00 . 1 . . . . A 883 ILE HD11 . 34986 1 340 . 1 . 1 34 34 ILE HD12 H 1 -0.407 0.00 . 1 . . . . A 883 ILE HD12 . 34986 1 341 . 1 . 1 34 34 ILE HD13 H 1 -0.407 0.00 . 1 . . . . A 883 ILE HD13 . 34986 1 342 . 1 . 1 34 34 ILE CA C 13 59.259 0.00 . 1 . . . . A 883 ILE CA . 34986 1 343 . 1 . 1 34 34 ILE CB C 13 43.201 0.00 . 1 . . . . A 883 ILE CB . 34986 1 344 . 1 . 1 34 34 ILE CG1 C 13 27.331 0.03 . 1 . . . . A 883 ILE CG1 . 34986 1 345 . 1 . 1 34 34 ILE CG2 C 13 12.604 0.02 . 1 . . . . A 883 ILE CG2 . 34986 1 346 . 1 . 1 34 34 ILE CD1 C 13 14.827 0.05 . 1 . . . . A 883 ILE CD1 . 34986 1 347 . 1 . 1 34 34 ILE N N 15 124.710 0.02 . 1 . . . . A 883 ILE N . 34986 1 348 . 1 . 1 35 35 GLY H H 1 7.535 0.00 . 1 . . . . A 884 GLY H . 34986 1 349 . 1 . 1 35 35 GLY HA2 H 1 3.666 0.00 . 1 . . . . A 884 GLY HA2 . 34986 1 350 . 1 . 1 35 35 GLY HA3 H 1 1.039 0.00 . 1 . . . . A 884 GLY HA3 . 34986 1 351 . 1 . 1 35 35 GLY CA C 13 42.781 0.02 . 1 . . . . A 884 GLY CA . 34986 1 352 . 1 . 1 35 35 GLY N N 15 114.966 0.03 . 1 . . . . A 884 GLY N . 34986 1 353 . 1 . 1 36 36 CYS HA H 1 4.549 0.00 . 1 . . . . A 885 CYS HA . 34986 1 354 . 1 . 1 36 36 CYS HB2 H 1 3.529 0.00 . 1 . . . . A 885 CYS HB2 . 34986 1 355 . 1 . 1 36 36 CYS HB3 H 1 2.838 0.00 . 1 . . . . A 885 CYS HB3 . 34986 1 356 . 1 . 1 36 36 CYS CA C 13 60.318 0.00 . 1 . . . . A 885 CYS CA . 34986 1 357 . 1 . 1 36 36 CYS CB C 13 31.501 0.00 . 1 . . . . A 885 CYS CB . 34986 1 358 . 1 . 1 37 37 ASP H H 1 9.157 0.00 . 1 . . . . A 886 ASP H . 34986 1 359 . 1 . 1 37 37 ASP HA H 1 4.750 0.00 . 1 . . . . A 886 ASP HA . 34986 1 360 . 1 . 1 37 37 ASP HB2 H 1 1.880 0.00 . 1 . . . . A 886 ASP HB2 . 34986 1 361 . 1 . 1 37 37 ASP HB3 H 1 2.754 0.00 . 1 . . . . A 886 ASP HB3 . 34986 1 362 . 1 . 1 37 37 ASP CA C 13 57.577 0.00 . 1 . . . . A 886 ASP CA . 34986 1 363 . 1 . 1 37 37 ASP CB C 13 41.203 0.02 . 1 . . . . A 886 ASP CB . 34986 1 364 . 1 . 1 37 37 ASP N N 15 129.636 0.00 . 1 . . . . A 886 ASP N . 34986 1 365 . 1 . 1 38 38 ASP H H 1 9.661 0.00 . 1 . . . . A 887 ASP H . 34986 1 366 . 1 . 1 38 38 ASP HA H 1 5.172 0.00 . 1 . . . . A 887 ASP HA . 34986 1 367 . 1 . 1 38 38 ASP HB2 H 1 2.665 0.00 . 1 . . . . A 887 ASP HB2 . 34986 1 368 . 1 . 1 38 38 ASP HB3 H 1 3.821 0.00 . 1 . . . . A 887 ASP HB3 . 34986 1 369 . 1 . 1 38 38 ASP CA C 13 56.282 0.00 . 1 . . . . A 887 ASP CA . 34986 1 370 . 1 . 1 38 38 ASP CB C 13 43.276 0.03 . 1 . . . . A 887 ASP CB . 34986 1 371 . 1 . 1 38 38 ASP N N 15 123.684 0.00 . 1 . . . . A 887 ASP N . 34986 1 372 . 1 . 1 39 39 CYS H H 1 8.269 0.00 . 1 . . . . A 888 CYS H . 34986 1 373 . 1 . 1 39 39 CYS HA H 1 4.685 0.00 . 1 . . . . A 888 CYS HA . 34986 1 374 . 1 . 1 39 39 CYS HB2 H 1 3.299 0.00 . 1 . . . . A 888 CYS HB2 . 34986 1 375 . 1 . 1 39 39 CYS HB3 H 1 2.770 0.00 . 1 . . . . A 888 CYS HB3 . 34986 1 376 . 1 . 1 39 39 CYS CA C 13 60.564 0.00 . 1 . . . . A 888 CYS CA . 34986 1 377 . 1 . 1 39 39 CYS CB C 13 32.275 0.02 . 1 . . . . A 888 CYS CB . 34986 1 378 . 1 . 1 39 39 CYS N N 15 119.184 0.00 . 1 . . . . A 888 CYS N . 34986 1 379 . 1 . 1 40 40 ASP H H 1 7.894 0.00 . 1 . . . . A 889 ASP H . 34986 1 380 . 1 . 1 40 40 ASP HA H 1 4.969 0.00 . 1 . . . . A 889 ASP HA . 34986 1 381 . 1 . 1 40 40 ASP HB2 H 1 3.356 0.00 . 1 . . . . A 889 ASP HB2 . 34986 1 382 . 1 . 1 40 40 ASP HB3 H 1 2.644 0.00 . 1 . . . . A 889 ASP HB3 . 34986 1 383 . 1 . 1 40 40 ASP CA C 13 56.133 0.00 . 1 . . . . A 889 ASP CA . 34986 1 384 . 1 . 1 40 40 ASP CB C 13 42.210 0.04 . 1 . . . . A 889 ASP CB . 34986 1 385 . 1 . 1 40 40 ASP N N 15 119.319 0.00 . 1 . . . . A 889 ASP N . 34986 1 386 . 1 . 1 41 41 ASP H H 1 8.750 0.00 . 1 . . . . A 890 ASP H . 34986 1 387 . 1 . 1 41 41 ASP HA H 1 5.208 0.00 . 1 . . . . A 890 ASP HA . 34986 1 388 . 1 . 1 41 41 ASP HB2 H 1 2.591 0.00 . 1 . . . . A 890 ASP HB2 . 34986 1 389 . 1 . 1 41 41 ASP HB3 H 1 3.081 0.00 . 1 . . . . A 890 ASP HB3 . 34986 1 390 . 1 . 1 41 41 ASP CA C 13 56.035 0.00 . 1 . . . . A 890 ASP CA . 34986 1 391 . 1 . 1 41 41 ASP CB C 13 42.452 0.02 . 1 . . . . A 890 ASP CB . 34986 1 392 . 1 . 1 41 41 ASP N N 15 120.441 0.00 . 1 . . . . A 890 ASP N . 34986 1 393 . 1 . 1 42 42 TRP H H 1 9.214 0.00 . 1 . . . . A 891 TRP H . 34986 1 394 . 1 . 1 42 42 TRP HA H 1 5.413 0.00 . 1 . . . . A 891 TRP HA . 34986 1 395 . 1 . 1 42 42 TRP HB2 H 1 2.837 0.00 . 1 . . . . A 891 TRP HB2 . 34986 1 396 . 1 . 1 42 42 TRP HB3 H 1 2.711 0.00 . 1 . . . . A 891 TRP HB3 . 34986 1 397 . 1 . 1 42 42 TRP HD1 H 1 7.431 0.00 . 1 . . . . A 891 TRP HD1 . 34986 1 398 . 1 . 1 42 42 TRP HE1 H 1 10.572 0.00 . 1 . . . . A 891 TRP HE1 . 34986 1 399 . 1 . 1 42 42 TRP HE3 H 1 7.011 0.00 . 1 . . . . A 891 TRP HE3 . 34986 1 400 . 1 . 1 42 42 TRP HZ2 H 1 7.277 0.00 . 1 . . . . A 891 TRP HZ2 . 34986 1 401 . 1 . 1 42 42 TRP HZ3 H 1 6.545 0.00 . 1 . . . . A 891 TRP HZ3 . 34986 1 402 . 1 . 1 42 42 TRP HH2 H 1 6.777 0.00 . 1 . . . . A 891 TRP HH2 . 34986 1 403 . 1 . 1 42 42 TRP CA C 13 56.774 0.00 . 1 . . . . A 891 TRP CA . 34986 1 404 . 1 . 1 42 42 TRP CB C 13 31.482 0.00 . 1 . . . . A 891 TRP CB . 34986 1 405 . 1 . 1 42 42 TRP CD1 C 13 129.236 0.07 . 1 . . . . A 891 TRP CD1 . 34986 1 406 . 1 . 1 42 42 TRP CE3 C 13 119.505 0.00 . 1 . . . . A 891 TRP CE3 . 34986 1 407 . 1 . 1 42 42 TRP CZ2 C 13 114.963 0.00 . 1 . . . . A 891 TRP CZ2 . 34986 1 408 . 1 . 1 42 42 TRP CZ3 C 13 122.263 0.00 . 1 . . . . A 891 TRP CZ3 . 34986 1 409 . 1 . 1 42 42 TRP CH2 C 13 124.072 0.00 . 1 . . . . A 891 TRP CH2 . 34986 1 410 . 1 . 1 42 42 TRP N N 15 120.147 0.00 . 1 . . . . A 891 TRP N . 34986 1 411 . 1 . 1 42 42 TRP NE1 N 15 130.192 0.00 . 1 . . . . A 891 TRP NE1 . 34986 1 412 . 1 . 1 43 43 TYR H H 1 9.175 0.00 . 1 . . . . A 892 TYR H . 34986 1 413 . 1 . 1 43 43 TYR HA H 1 5.723 0.00 . 1 . . . . A 892 TYR HA . 34986 1 414 . 1 . 1 43 43 TYR HB2 H 1 2.945 0.00 . 1 . . . . A 892 TYR HB2 . 34986 1 415 . 1 . 1 43 43 TYR HB3 H 1 2.669 0.00 . 1 . . . . A 892 TYR HB3 . 34986 1 416 . 1 . 1 43 43 TYR CA C 13 54.679 0.00 . 1 . . . . A 892 TYR CA . 34986 1 417 . 1 . 1 43 43 TYR CB C 13 43.311 0.02 . 1 . . . . A 892 TYR CB . 34986 1 418 . 1 . 1 43 43 TYR N N 15 116.295 0.00 . 1 . . . . A 892 TYR N . 34986 1 419 . 1 . 1 44 44 HIS H H 1 9.232 0.00 . 1 . . . . A 893 HIS H . 34986 1 420 . 1 . 1 44 44 HIS HA H 1 5.029 0.00 . 1 . . . . A 893 HIS HA . 34986 1 421 . 1 . 1 44 44 HIS HB2 H 1 4.386 0.01 . 1 . . . . A 893 HIS HB2 . 34986 1 422 . 1 . 1 44 44 HIS HB3 H 1 3.758 0.00 . 1 . . . . A 893 HIS HB3 . 34986 1 423 . 1 . 1 44 44 HIS HD2 H 1 7.571 0.00 . 1 . . . . A 893 HIS HD2 . 34986 1 424 . 1 . 1 44 44 HIS HE1 H 1 7.513 0.00 . 1 . . . . A 893 HIS HE1 . 34986 1 425 . 1 . 1 44 44 HIS HE2 H 1 10.546 0.00 . 1 . . . . A 893 HIS HE2 . 34986 1 426 . 1 . 1 44 44 HIS CA C 13 58.484 0.00 . 1 . . . . A 893 HIS CA . 34986 1 427 . 1 . 1 44 44 HIS CB C 13 31.393 0.06 . 1 . . . . A 893 HIS CB . 34986 1 428 . 1 . 1 44 44 HIS CD2 C 13 119.955 0.00 . 1 . . . . A 893 HIS CD2 . 34986 1 429 . 1 . 1 44 44 HIS CE1 C 13 139.908 0.00 . 1 . . . . A 893 HIS CE1 . 34986 1 430 . 1 . 1 44 44 HIS N N 15 120.560 0.00 . 1 . . . . A 893 HIS N . 34986 1 431 . 1 . 1 44 44 HIS NE2 N 15 164.161 0.00 . 1 . . . . A 893 HIS NE2 . 34986 1 432 . 1 . 1 45 45 TRP H H 1 8.349 0.00 . 1 . . . . A 894 TRP H . 34986 1 433 . 1 . 1 45 45 TRP HA H 1 4.403 0.00 . 1 . . . . A 894 TRP HA . 34986 1 434 . 1 . 1 45 45 TRP HB2 H 1 3.821 0.01 . 1 . . . . A 894 TRP HB2 . 34986 1 435 . 1 . 1 45 45 TRP HB3 H 1 3.121 0.00 . 1 . . . . A 894 TRP HB3 . 34986 1 436 . 1 . 1 45 45 TRP HD1 H 1 6.414 0.00 . 1 . . . . A 894 TRP HD1 . 34986 1 437 . 1 . 1 45 45 TRP HE1 H 1 7.937 0.00 . 1 . . . . A 894 TRP HE1 . 34986 1 438 . 1 . 1 45 45 TRP HE3 H 1 7.239 0.00 . 1 . . . . A 894 TRP HE3 . 34986 1 439 . 1 . 1 45 45 TRP HZ2 H 1 7.119 0.01 . 1 . . . . A 894 TRP HZ2 . 34986 1 440 . 1 . 1 45 45 TRP HZ3 H 1 6.822 0.00 . 1 . . . . A 894 TRP HZ3 . 34986 1 441 . 1 . 1 45 45 TRP HH2 H 1 7.074 0.00 . 1 . . . . A 894 TRP HH2 . 34986 1 442 . 1 . 1 45 45 TRP CA C 13 61.053 0.01 . 1 . . . . A 894 TRP CA . 34986 1 443 . 1 . 1 45 45 TRP CB C 13 25.468 0.00 . 1 . . . . A 894 TRP CB . 34986 1 444 . 1 . 1 45 45 TRP CD1 C 13 121.404 0.01 . 1 . . . . A 894 TRP CD1 . 34986 1 445 . 1 . 1 45 45 TRP CE3 C 13 121.756 0.03 . 1 . . . . A 894 TRP CE3 . 34986 1 446 . 1 . 1 45 45 TRP CZ2 C 13 112.751 0.02 . 1 . . . . A 894 TRP CZ2 . 34986 1 447 . 1 . 1 45 45 TRP CZ3 C 13 121.978 0.00 . 1 . . . . A 894 TRP CZ3 . 34986 1 448 . 1 . 1 45 45 TRP CH2 C 13 126.472 0.04 . 1 . . . . A 894 TRP CH2 . 34986 1 449 . 1 . 1 45 45 TRP N N 15 122.213 0.01 . 1 . . . . A 894 TRP N . 34986 1 450 . 1 . 1 45 45 TRP NE1 N 15 121.688 0.02 . 1 . . . . A 894 TRP NE1 . 34986 1 451 . 1 . 1 46 46 PRO HA H 1 4.548 0.00 . 1 . . . . A 895 PRO HA . 34986 1 452 . 1 . 1 46 46 PRO HB2 H 1 2.105 0.00 . 1 . . . . A 895 PRO HB2 . 34986 1 453 . 1 . 1 46 46 PRO HB3 H 1 2.499 0.00 . 1 . . . . A 895 PRO HB3 . 34986 1 454 . 1 . 1 46 46 PRO HG2 H 1 2.177 0.00 . 1 . . . . A 895 PRO HG2 . 34986 1 455 . 1 . 1 46 46 PRO HG3 H 1 2.273 0.00 . 1 . . . . A 895 PRO HG3 . 34986 1 456 . 1 . 1 46 46 PRO HD2 H 1 4.240 0.00 . 1 . . . . A 895 PRO HD2 . 34986 1 457 . 1 . 1 46 46 PRO HD3 H 1 4.031 0.00 . 1 . . . . A 895 PRO HD3 . 34986 1 458 . 1 . 1 46 46 PRO CA C 13 65.815 0.01 . 1 . . . . A 895 PRO CA . 34986 1 459 . 1 . 1 46 46 PRO CB C 13 30.728 0.02 . 1 . . . . A 895 PRO CB . 34986 1 460 . 1 . 1 46 46 PRO CG C 13 28.453 0.00 . 1 . . . . A 895 PRO CG . 34986 1 461 . 1 . 1 46 46 PRO CD C 13 50.993 0.01 . 1 . . . . A 895 PRO CD . 34986 1 462 . 1 . 1 47 47 CYS H H 1 7.323 0.00 . 1 . . . . A 896 CYS H . 34986 1 463 . 1 . 1 47 47 CYS HA H 1 4.295 0.00 . 1 . . . . A 896 CYS HA . 34986 1 464 . 1 . 1 47 47 CYS HB2 H 1 3.633 0.00 . 1 . . . . A 896 CYS HB2 . 34986 1 465 . 1 . 1 47 47 CYS HB3 H 1 3.294 0.00 . 1 . . . . A 896 CYS HB3 . 34986 1 466 . 1 . 1 47 47 CYS CA C 13 62.970 0.00 . 1 . . . . A 896 CYS CA . 34986 1 467 . 1 . 1 47 47 CYS CB C 13 29.080 0.01 . 1 . . . . A 896 CYS CB . 34986 1 468 . 1 . 1 47 47 CYS N N 15 117.435 0.00 . 1 . . . . A 896 CYS N . 34986 1 469 . 1 . 1 48 48 VAL H H 1 7.599 0.00 . 1 . . . . A 897 VAL H . 34986 1 470 . 1 . 1 48 48 VAL HA H 1 4.738 0.00 . 1 . . . . A 897 VAL HA . 34986 1 471 . 1 . 1 48 48 VAL HB H 1 2.769 0.00 . 1 . . . . A 897 VAL HB . 34986 1 472 . 1 . 1 48 48 VAL HG11 H 1 0.721 0.00 . 1 . . . . A 897 VAL HG11 . 34986 1 473 . 1 . 1 48 48 VAL HG12 H 1 0.721 0.00 . 1 . . . . A 897 VAL HG12 . 34986 1 474 . 1 . 1 48 48 VAL HG13 H 1 0.721 0.00 . 1 . . . . A 897 VAL HG13 . 34986 1 475 . 1 . 1 48 48 VAL HG21 H 1 0.714 0.00 . 1 . . . . A 897 VAL HG21 . 34986 1 476 . 1 . 1 48 48 VAL HG22 H 1 0.714 0.00 . 1 . . . . A 897 VAL HG22 . 34986 1 477 . 1 . 1 48 48 VAL HG23 H 1 0.714 0.00 . 1 . . . . A 897 VAL HG23 . 34986 1 478 . 1 . 1 48 48 VAL CA C 13 60.052 0.00 . 1 . . . . A 897 VAL CA . 34986 1 479 . 1 . 1 48 48 VAL CB C 13 31.805 0.06 . 1 . . . . A 897 VAL CB . 34986 1 480 . 1 . 1 48 48 VAL CG1 C 13 23.838 0.00 . 1 . . . . A 897 VAL CG1 . 34986 1 481 . 1 . 1 48 48 VAL CG2 C 13 18.136 0.01 . 1 . . . . A 897 VAL CG2 . 34986 1 482 . 1 . 1 48 48 VAL N N 15 108.519 0.00 . 1 . . . . A 897 VAL N . 34986 1 483 . 1 . 1 49 49 GLY H H 1 7.511 0.00 . 1 . . . . A 898 GLY H . 34986 1 484 . 1 . 1 49 49 GLY HA2 H 1 4.000 0.00 . 1 . . . . A 898 GLY HA2 . 34986 1 485 . 1 . 1 49 49 GLY HA3 H 1 3.864 0.00 . 1 . . . . A 898 GLY HA3 . 34986 1 486 . 1 . 1 49 49 GLY CA C 13 46.995 0.01 . 1 . . . . A 898 GLY CA . 34986 1 487 . 1 . 1 49 49 GLY N N 15 108.686 0.02 . 1 . . . . A 898 GLY N . 34986 1 488 . 1 . 1 50 50 ILE H H 1 7.808 0.00 . 1 . . . . A 899 ILE H . 34986 1 489 . 1 . 1 50 50 ILE HA H 1 4.077 0.00 . 1 . . . . A 899 ILE HA . 34986 1 490 . 1 . 1 50 50 ILE HB H 1 1.334 0.00 . 1 . . . . A 899 ILE HB . 34986 1 491 . 1 . 1 50 50 ILE HG12 H 1 0.953 0.00 . 1 . . . . A 899 ILE HG12 . 34986 1 492 . 1 . 1 50 50 ILE HG13 H 1 0.769 0.00 . 1 . . . . A 899 ILE HG13 . 34986 1 493 . 1 . 1 50 50 ILE HG21 H 1 -0.171 0.00 . 1 . . . . A 899 ILE HG21 . 34986 1 494 . 1 . 1 50 50 ILE HG22 H 1 -0.171 0.00 . 1 . . . . A 899 ILE HG22 . 34986 1 495 . 1 . 1 50 50 ILE HG23 H 1 -0.171 0.00 . 1 . . . . A 899 ILE HG23 . 34986 1 496 . 1 . 1 50 50 ILE HD11 H 1 0.129 0.00 . 1 . . . . A 899 ILE HD11 . 34986 1 497 . 1 . 1 50 50 ILE HD12 H 1 0.129 0.00 . 1 . . . . A 899 ILE HD12 . 34986 1 498 . 1 . 1 50 50 ILE HD13 H 1 0.129 0.00 . 1 . . . . A 899 ILE HD13 . 34986 1 499 . 1 . 1 50 50 ILE CA C 13 59.654 0.00 . 1 . . . . A 899 ILE CA . 34986 1 500 . 1 . 1 50 50 ILE CB C 13 37.707 0.01 . 1 . . . . A 899 ILE CB . 34986 1 501 . 1 . 1 50 50 ILE CG1 C 13 26.579 0.04 . 1 . . . . A 899 ILE CG1 . 34986 1 502 . 1 . 1 50 50 ILE CG2 C 13 16.300 0.00 . 1 . . . . A 899 ILE CG2 . 34986 1 503 . 1 . 1 50 50 ILE CD1 C 13 11.022 0.00 . 1 . . . . A 899 ILE CD1 . 34986 1 504 . 1 . 1 50 50 ILE N N 15 119.989 0.02 . 1 . . . . A 899 ILE N . 34986 1 505 . 1 . 1 51 51 MET H H 1 8.752 0.00 . 1 . . . . A 900 MET H . 34986 1 506 . 1 . 1 51 51 MET HA H 1 4.738 0.00 . 1 . . . . A 900 MET HA . 34986 1 507 . 1 . 1 51 51 MET HB2 H 1 2.223 0.00 . 1 . . . . A 900 MET HB2 . 34986 1 508 . 1 . 1 51 51 MET HB3 H 1 1.925 0.00 . 1 . . . . A 900 MET HB3 . 34986 1 509 . 1 . 1 51 51 MET HG2 H 1 2.488 0.01 . 1 . . . . A 900 MET HG2 . 34986 1 510 . 1 . 1 51 51 MET HG3 H 1 2.643 0.00 . 1 . . . . A 900 MET HG3 . 34986 1 511 . 1 . 1 51 51 MET CA C 13 54.703 0.03 . 1 . . . . A 900 MET CA . 34986 1 512 . 1 . 1 51 51 MET CB C 13 33.681 0.01 . 1 . . . . A 900 MET CB . 34986 1 513 . 1 . 1 51 51 MET CG C 13 32.264 0.02 . 1 . . . . A 900 MET CG . 34986 1 514 . 1 . 1 51 51 MET N N 15 123.363 0.02 . 1 . . . . A 900 MET N . 34986 1 515 . 1 . 1 52 52 ALA H H 1 7.268 0.00 . 1 . . . . A 901 ALA H . 34986 1 516 . 1 . 1 52 52 ALA HA H 1 4.331 0.00 . 1 . . . . A 901 ALA HA . 34986 1 517 . 1 . 1 52 52 ALA HB1 H 1 1.268 0.00 . 1 . . . . A 901 ALA HB1 . 34986 1 518 . 1 . 1 52 52 ALA HB2 H 1 1.268 0.00 . 1 . . . . A 901 ALA HB2 . 34986 1 519 . 1 . 1 52 52 ALA HB3 H 1 1.268 0.00 . 1 . . . . A 901 ALA HB3 . 34986 1 520 . 1 . 1 52 52 ALA CA C 13 50.600 0.01 . 1 . . . . A 901 ALA CA . 34986 1 521 . 1 . 1 52 52 ALA CB C 13 21.501 0.02 . 1 . . . . A 901 ALA CB . 34986 1 522 . 1 . 1 52 52 ALA N N 15 121.304 0.02 . 1 . . . . A 901 ALA N . 34986 1 523 . 1 . 1 53 53 ALA H H 1 8.297 0.00 . 1 . . . . A 902 ALA H . 34986 1 524 . 1 . 1 53 53 ALA HA H 1 3.502 0.00 . 1 . . . . A 902 ALA HA . 34986 1 525 . 1 . 1 53 53 ALA HB1 H 1 1.314 0.00 . 1 . . . . A 902 ALA HB1 . 34986 1 526 . 1 . 1 53 53 ALA HB2 H 1 1.314 0.00 . 1 . . . . A 902 ALA HB2 . 34986 1 527 . 1 . 1 53 53 ALA HB3 H 1 1.314 0.00 . 1 . . . . A 902 ALA HB3 . 34986 1 528 . 1 . 1 53 53 ALA CA C 13 50.742 0.03 . 1 . . . . A 902 ALA CA . 34986 1 529 . 1 . 1 53 53 ALA CB C 13 17.377 0.03 . 1 . . . . A 902 ALA CB . 34986 1 530 . 1 . 1 53 53 ALA N N 15 123.932 0.03 . 1 . . . . A 902 ALA N . 34986 1 531 . 1 . 1 54 54 PRO HA H 1 4.610 0.00 . 1 . . . . A 903 PRO HA . 34986 1 532 . 1 . 1 54 54 PRO HB2 H 1 1.593 0.00 . 1 . . . . A 903 PRO HB2 . 34986 1 533 . 1 . 1 54 54 PRO HB3 H 1 2.443 0.00 . 1 . . . . A 903 PRO HB3 . 34986 1 534 . 1 . 1 54 54 PRO HG2 H 1 1.520 0.00 . 1 . . . . A 903 PRO HG2 . 34986 1 535 . 1 . 1 54 54 PRO HG3 H 1 1.628 0.01 . 1 . . . . A 903 PRO HG3 . 34986 1 536 . 1 . 1 54 54 PRO HD2 H 1 3.072 0.00 . 1 . . . . A 903 PRO HD2 . 34986 1 537 . 1 . 1 54 54 PRO HD3 H 1 3.144 0.00 . 1 . . . . A 903 PRO HD3 . 34986 1 538 . 1 . 1 54 54 PRO CA C 13 61.133 0.00 . 1 . . . . A 903 PRO CA . 34986 1 539 . 1 . 1 54 54 PRO CB C 13 30.257 0.01 . 1 . . . . A 903 PRO CB . 34986 1 540 . 1 . 1 54 54 PRO CG C 13 27.131 0.00 . 1 . . . . A 903 PRO CG . 34986 1 541 . 1 . 1 54 54 PRO CD C 13 49.864 0.00 . 1 . . . . A 903 PRO CD . 34986 1 542 . 1 . 1 55 55 PRO HA H 1 4.409 0.00 . 1 . . . . A 904 PRO HA . 34986 1 543 . 1 . 1 55 55 PRO HB2 H 1 1.791 0.00 . 1 . . . . A 904 PRO HB2 . 34986 1 544 . 1 . 1 55 55 PRO HB3 H 1 1.919 0.00 . 1 . . . . A 904 PRO HB3 . 34986 1 545 . 1 . 1 55 55 PRO HG2 H 1 2.058 0.00 . 1 . . . . A 904 PRO HG2 . 34986 1 546 . 1 . 1 55 55 PRO HG3 H 1 2.147 0.00 . 1 . . . . A 904 PRO HG3 . 34986 1 547 . 1 . 1 55 55 PRO HD2 H 1 3.835 0.00 . 1 . . . . A 904 PRO HD2 . 34986 1 548 . 1 . 1 55 55 PRO HD3 H 1 3.587 0.00 . 1 . . . . A 904 PRO HD3 . 34986 1 549 . 1 . 1 55 55 PRO CA C 13 63.522 0.00 . 1 . . . . A 904 PRO CA . 34986 1 550 . 1 . 1 55 55 PRO CB C 13 32.142 0.01 . 1 . . . . A 904 PRO CB . 34986 1 551 . 1 . 1 55 55 PRO CG C 13 28.085 0.00 . 1 . . . . A 904 PRO CG . 34986 1 552 . 1 . 1 55 55 PRO CD C 13 50.468 0.01 . 1 . . . . A 904 PRO CD . 34986 1 553 . 1 . 1 56 56 GLU H H 1 8.875 0.00 . 1 . . . . A 905 GLU H . 34986 1 554 . 1 . 1 56 56 GLU HA H 1 3.979 0.00 . 1 . . . . A 905 GLU HA . 34986 1 555 . 1 . 1 56 56 GLU HB2 H 1 2.103 0.00 . 1 . . . . A 905 GLU HB2 . 34986 1 556 . 1 . 1 56 56 GLU HB3 H 1 2.063 0.00 . 1 . . . . A 905 GLU HB3 . 34986 1 557 . 1 . 1 56 56 GLU HG2 H 1 2.438 0.00 . 1 . . . . A 905 GLU HG2 . 34986 1 558 . 1 . 1 56 56 GLU HG3 H 1 2.400 0.00 . 1 . . . . A 905 GLU HG3 . 34986 1 559 . 1 . 1 56 56 GLU CA C 13 60.107 0.00 . 1 . . . . A 905 GLU CA . 34986 1 560 . 1 . 1 56 56 GLU CB C 13 29.915 0.00 . 1 . . . . A 905 GLU CB . 34986 1 561 . 1 . 1 56 56 GLU CG C 13 36.681 0.00 . 1 . . . . A 905 GLU CG . 34986 1 562 . 1 . 1 56 56 GLU N N 15 124.333 0.00 . 1 . . . . A 905 GLU N . 34986 1 563 . 1 . 1 57 57 GLU H H 1 9.274 0.00 . 1 . . . . A 906 GLU H . 34986 1 564 . 1 . 1 57 57 GLU HA H 1 4.246 0.00 . 1 . . . . A 906 GLU HA . 34986 1 565 . 1 . 1 57 57 GLU HB2 H 1 2.053 0.00 . 1 . . . . A 906 GLU HB2 . 34986 1 566 . 1 . 1 57 57 GLU HB3 H 1 2.138 0.00 . 1 . . . . A 906 GLU HB3 . 34986 1 567 . 1 . 1 57 57 GLU HG2 H 1 2.352 0.00 . 1 . . . . A 906 GLU HG2 . 34986 1 568 . 1 . 1 57 57 GLU HG3 H 1 2.240 0.00 . 1 . . . . A 906 GLU HG3 . 34986 1 569 . 1 . 1 57 57 GLU CA C 13 57.218 0.00 . 1 . . . . A 906 GLU CA . 34986 1 570 . 1 . 1 57 57 GLU CB C 13 28.785 0.00 . 1 . . . . A 906 GLU CB . 34986 1 571 . 1 . 1 57 57 GLU CG C 13 36.063 0.00 . 1 . . . . A 906 GLU CG . 34986 1 572 . 1 . 1 57 57 GLU N N 15 115.045 0.00 . 1 . . . . A 906 GLU N . 34986 1 573 . 1 . 1 58 58 MET H H 1 7.652 0.00 . 1 . . . . A 907 MET H . 34986 1 574 . 1 . 1 58 58 MET HA H 1 4.467 0.00 . 1 . . . . A 907 MET HA . 34986 1 575 . 1 . 1 58 58 MET HB2 H 1 2.018 0.00 . 1 . . . . A 907 MET HB2 . 34986 1 576 . 1 . 1 58 58 MET HB3 H 1 2.119 0.00 . 1 . . . . A 907 MET HB3 . 34986 1 577 . 1 . 1 58 58 MET HG2 H 1 2.694 0.00 . 2 . . . . A 907 MET HG2 . 34986 1 578 . 1 . 1 58 58 MET HG3 H 1 2.694 0.00 . 2 . . . . A 907 MET HG3 . 34986 1 579 . 1 . 1 58 58 MET HE1 H 1 2.176 0.00 . 1 . . . . A 907 MET HE1 . 34986 1 580 . 1 . 1 58 58 MET HE2 H 1 2.176 0.00 . 1 . . . . A 907 MET HE2 . 34986 1 581 . 1 . 1 58 58 MET HE3 H 1 2.176 0.00 . 1 . . . . A 907 MET HE3 . 34986 1 582 . 1 . 1 58 58 MET CA C 13 55.476 0.00 . 1 . . . . A 907 MET CA . 34986 1 583 . 1 . 1 58 58 MET CB C 13 34.398 0.00 . 1 . . . . A 907 MET CB . 34986 1 584 . 1 . 1 58 58 MET CG C 13 31.927 0.00 . 1 . . . . A 907 MET CG . 34986 1 585 . 1 . 1 58 58 MET CE C 13 17.562 0.03 . 1 . . . . A 907 MET CE . 34986 1 586 . 1 . 1 58 58 MET N N 15 121.171 0.00 . 1 . . . . A 907 MET N . 34986 1 587 . 1 . 1 59 59 GLN H H 1 8.639 0.00 . 1 . . . . A 908 GLN H . 34986 1 588 . 1 . 1 59 59 GLN HA H 1 4.379 0.00 . 1 . . . . A 908 GLN HA . 34986 1 589 . 1 . 1 59 59 GLN HB2 H 1 1.913 0.00 . 1 . . . . A 908 GLN HB2 . 34986 1 590 . 1 . 1 59 59 GLN HB3 H 1 1.729 0.00 . 1 . . . . A 908 GLN HB3 . 34986 1 591 . 1 . 1 59 59 GLN HG2 H 1 2.438 0.00 . 1 . . . . A 908 GLN HG2 . 34986 1 592 . 1 . 1 59 59 GLN HG3 H 1 2.239 0.00 . 1 . . . . A 908 GLN HG3 . 34986 1 593 . 1 . 1 59 59 GLN HE21 H 1 7.009 0.00 . 1 . . . . A 908 GLN HE21 . 34986 1 594 . 1 . 1 59 59 GLN HE22 H 1 7.686 0.00 . 1 . . . . A 908 GLN HE22 . 34986 1 595 . 1 . 1 59 59 GLN CA C 13 56.175 0.00 . 1 . . . . A 908 GLN CA . 34986 1 596 . 1 . 1 59 59 GLN CB C 13 31.566 0.00 . 1 . . . . A 908 GLN CB . 34986 1 597 . 1 . 1 59 59 GLN CG C 13 35.306 0.01 . 1 . . . . A 908 GLN CG . 34986 1 598 . 1 . 1 59 59 GLN N N 15 125.432 0.00 . 1 . . . . A 908 GLN N . 34986 1 599 . 1 . 1 59 59 GLN NE2 N 15 112.318 0.03 . 1 . . . . A 908 GLN NE2 . 34986 1 600 . 1 . 1 60 60 TRP H H 1 8.835 0.00 . 1 . . . . A 909 TRP H . 34986 1 601 . 1 . 1 60 60 TRP HA H 1 4.360 0.00 . 1 . . . . A 909 TRP HA . 34986 1 602 . 1 . 1 60 60 TRP HB2 H 1 2.578 0.00 . 1 . . . . A 909 TRP HB2 . 34986 1 603 . 1 . 1 60 60 TRP HB3 H 1 3.174 0.00 . 1 . . . . A 909 TRP HB3 . 34986 1 604 . 1 . 1 60 60 TRP HD1 H 1 7.134 0.00 . 1 . . . . A 909 TRP HD1 . 34986 1 605 . 1 . 1 60 60 TRP HE1 H 1 10.018 0.00 . 1 . . . . A 909 TRP HE1 . 34986 1 606 . 1 . 1 60 60 TRP HE3 H 1 7.208 0.00 . 1 . . . . A 909 TRP HE3 . 34986 1 607 . 1 . 1 60 60 TRP HZ2 H 1 6.942 0.00 . 1 . . . . A 909 TRP HZ2 . 34986 1 608 . 1 . 1 60 60 TRP HZ3 H 1 6.575 0.00 . 1 . . . . A 909 TRP HZ3 . 34986 1 609 . 1 . 1 60 60 TRP HH2 H 1 6.177 0.00 . 1 . . . . A 909 TRP HH2 . 34986 1 610 . 1 . 1 60 60 TRP CA C 13 59.224 0.00 . 1 . . . . A 909 TRP CA . 34986 1 611 . 1 . 1 60 60 TRP CB C 13 31.779 0.02 . 1 . . . . A 909 TRP CB . 34986 1 612 . 1 . 1 60 60 TRP CD1 C 13 126.588 0.03 . 1 . . . . A 909 TRP CD1 . 34986 1 613 . 1 . 1 60 60 TRP CZ2 C 13 114.079 0.00 . 1 . . . . A 909 TRP CZ2 . 34986 1 614 . 1 . 1 60 60 TRP CZ3 C 13 120.524 0.00 . 1 . . . . A 909 TRP CZ3 . 34986 1 615 . 1 . 1 60 60 TRP CH2 C 13 123.004 0.00 . 1 . . . . A 909 TRP CH2 . 34986 1 616 . 1 . 1 60 60 TRP N N 15 123.018 0.01 . 1 . . . . A 909 TRP N . 34986 1 617 . 1 . 1 60 60 TRP NE1 N 15 128.762 0.00 . 1 . . . . A 909 TRP NE1 . 34986 1 618 . 1 . 1 61 61 PHE H H 1 6.682 0.00 . 1 . . . . A 910 PHE H . 34986 1 619 . 1 . 1 61 61 PHE HA H 1 5.256 0.00 . 1 . . . . A 910 PHE HA . 34986 1 620 . 1 . 1 61 61 PHE HB2 H 1 2.544 0.00 . 1 . . . . A 910 PHE HB2 . 34986 1 621 . 1 . 1 61 61 PHE HB3 H 1 2.223 0.00 . 1 . . . . A 910 PHE HB3 . 34986 1 622 . 1 . 1 61 61 PHE HD1 H 1 7.027 0.00 . 3 . . . . A 910 PHE HD1 . 34986 1 623 . 1 . 1 61 61 PHE HD2 H 1 7.027 0.00 . 3 . . . . A 910 PHE HD2 . 34986 1 624 . 1 . 1 61 61 PHE HE1 H 1 7.073 0.00 . 3 . . . . A 910 PHE HE1 . 34986 1 625 . 1 . 1 61 61 PHE HE2 H 1 7.073 0.00 . 3 . . . . A 910 PHE HE2 . 34986 1 626 . 1 . 1 61 61 PHE HZ H 1 7.145 0.00 . 1 . . . . A 910 PHE HZ . 34986 1 627 . 1 . 1 61 61 PHE CA C 13 54.344 0.00 . 1 . . . . A 910 PHE CA . 34986 1 628 . 1 . 1 61 61 PHE CB C 13 41.441 0.00 . 1 . . . . A 910 PHE CB . 34986 1 629 . 1 . 1 61 61 PHE CD1 C 13 132.506 0.00 . 1 . . . . A 910 PHE CD1 . 34986 1 630 . 1 . 1 61 61 PHE CE1 C 13 131.478 0.00 . 1 . . . . A 910 PHE CE1 . 34986 1 631 . 1 . 1 61 61 PHE CZ C 13 130.092 0.00 . 1 . . . . A 910 PHE CZ . 34986 1 632 . 1 . 1 61 61 PHE N N 15 122.772 0.00 . 1 . . . . A 910 PHE N . 34986 1 633 . 1 . 1 62 62 CYS H H 1 9.324 0.00 . 1 . . . . A 911 CYS H . 34986 1 634 . 1 . 1 62 62 CYS HA H 1 3.684 0.00 . 1 . . . . A 911 CYS HA . 34986 1 635 . 1 . 1 62 62 CYS HB2 H 1 3.168 0.00 . 1 . . . . A 911 CYS HB2 . 34986 1 636 . 1 . 1 62 62 CYS HB3 H 1 2.508 0.00 . 1 . . . . A 911 CYS HB3 . 34986 1 637 . 1 . 1 62 62 CYS CA C 13 56.878 0.00 . 1 . . . . A 911 CYS CA . 34986 1 638 . 1 . 1 62 62 CYS CB C 13 30.083 0.03 . 1 . . . . A 911 CYS CB . 34986 1 639 . 1 . 1 62 62 CYS N N 15 126.131 0.00 . 1 . . . . A 911 CYS N . 34986 1 640 . 1 . 1 63 63 PRO HA H 1 4.130 0.00 . 1 . . . . A 912 PRO HA . 34986 1 641 . 1 . 1 63 63 PRO HB2 H 1 1.916 0.00 . 1 . . . . A 912 PRO HB2 . 34986 1 642 . 1 . 1 63 63 PRO HB3 H 1 2.406 0.00 . 1 . . . . A 912 PRO HB3 . 34986 1 643 . 1 . 1 63 63 PRO HG2 H 1 1.997 0.00 . 1 . . . . A 912 PRO HG2 . 34986 1 644 . 1 . 1 63 63 PRO HG3 H 1 2.121 0.00 . 1 . . . . A 912 PRO HG3 . 34986 1 645 . 1 . 1 63 63 PRO HD2 H 1 3.334 0.00 . 2 . . . . A 912 PRO HD2 . 34986 1 646 . 1 . 1 63 63 PRO HD3 H 1 3.334 0.00 . 2 . . . . A 912 PRO HD3 . 34986 1 647 . 1 . 1 63 63 PRO CA C 13 65.651 0.00 . 1 . . . . A 912 PRO CA . 34986 1 648 . 1 . 1 63 63 PRO CB C 13 32.110 0.00 . 1 . . . . A 912 PRO CB . 34986 1 649 . 1 . 1 63 63 PRO CG C 13 27.937 0.00 . 1 . . . . A 912 PRO CG . 34986 1 650 . 1 . 1 63 63 PRO CD C 13 49.581 0.00 . 1 . . . . A 912 PRO CD . 34986 1 651 . 1 . 1 64 64 LYS H H 1 8.014 0.00 . 1 . . . . A 913 LYS H . 34986 1 652 . 1 . 1 64 64 LYS HA H 1 4.204 0.00 . 1 . . . . A 913 LYS HA . 34986 1 653 . 1 . 1 64 64 LYS HB2 H 1 1.980 0.00 . 1 . . . . A 913 LYS HB2 . 34986 1 654 . 1 . 1 64 64 LYS HB3 H 1 2.019 0.00 . 1 . . . . A 913 LYS HB3 . 34986 1 655 . 1 . 1 64 64 LYS HG2 H 1 1.438 0.00 . 1 . . . . A 913 LYS HG2 . 34986 1 656 . 1 . 1 64 64 LYS HG3 H 1 1.627 0.00 . 1 . . . . A 913 LYS HG3 . 34986 1 657 . 1 . 1 64 64 LYS HD2 H 1 1.892 0.00 . 1 . . . . A 913 LYS HD2 . 34986 1 658 . 1 . 1 64 64 LYS HD3 H 1 1.801 0.00 . 1 . . . . A 913 LYS HD3 . 34986 1 659 . 1 . 1 64 64 LYS HE2 H 1 3.123 0.00 . 2 . . . . A 913 LYS HE2 . 34986 1 660 . 1 . 1 64 64 LYS HE3 H 1 3.123 0.00 . 2 . . . . A 913 LYS HE3 . 34986 1 661 . 1 . 1 64 64 LYS CA C 13 59.235 0.00 . 1 . . . . A 913 LYS CA . 34986 1 662 . 1 . 1 64 64 LYS CB C 13 32.955 0.00 . 1 . . . . A 913 LYS CB . 34986 1 663 . 1 . 1 64 64 LYS CG C 13 25.244 0.02 . 1 . . . . A 913 LYS CG . 34986 1 664 . 1 . 1 64 64 LYS CD C 13 29.328 0.00 . 1 . . . . A 913 LYS CD . 34986 1 665 . 1 . 1 64 64 LYS CE C 13 42.328 0.00 . 1 . . . . A 913 LYS CE . 34986 1 666 . 1 . 1 64 64 LYS N N 15 116.992 0.00 . 1 . . . . A 913 LYS N . 34986 1 667 . 1 . 1 65 65 CYS H H 1 8.484 0.00 . 1 . . . . A 914 CYS H . 34986 1 668 . 1 . 1 65 65 CYS HA H 1 3.946 0.00 . 1 . . . . A 914 CYS HA . 34986 1 669 . 1 . 1 65 65 CYS HB2 H 1 3.041 0.00 . 1 . . . . A 914 CYS HB2 . 34986 1 670 . 1 . 1 65 65 CYS HB3 H 1 2.843 0.00 . 1 . . . . A 914 CYS HB3 . 34986 1 671 . 1 . 1 65 65 CYS CA C 13 63.591 0.00 . 1 . . . . A 914 CYS CA . 34986 1 672 . 1 . 1 65 65 CYS CB C 13 30.180 0.00 . 1 . . . . A 914 CYS CB . 34986 1 673 . 1 . 1 65 65 CYS N N 15 124.981 0.00 . 1 . . . . A 914 CYS N . 34986 1 674 . 1 . 1 66 66 ALA H H 1 8.963 0.00 . 1 . . . . A 915 ALA H . 34986 1 675 . 1 . 1 66 66 ALA HA H 1 3.774 0.00 . 1 . . . . A 915 ALA HA . 34986 1 676 . 1 . 1 66 66 ALA HB1 H 1 1.198 0.00 . 1 . . . . A 915 ALA HB1 . 34986 1 677 . 1 . 1 66 66 ALA HB2 H 1 1.198 0.00 . 1 . . . . A 915 ALA HB2 . 34986 1 678 . 1 . 1 66 66 ALA HB3 H 1 1.198 0.00 . 1 . . . . A 915 ALA HB3 . 34986 1 679 . 1 . 1 66 66 ALA CA C 13 54.561 0.01 . 1 . . . . A 915 ALA CA . 34986 1 680 . 1 . 1 66 66 ALA CB C 13 18.253 0.00 . 1 . . . . A 915 ALA CB . 34986 1 681 . 1 . 1 66 66 ALA N N 15 121.615 0.00 . 1 . . . . A 915 ALA N . 34986 1 682 . 1 . 1 67 67 ASN H H 1 7.548 0.00 . 1 . . . . A 916 ASN H . 34986 1 683 . 1 . 1 67 67 ASN HA H 1 4.619 0.00 . 1 . . . . A 916 ASN HA . 34986 1 684 . 1 . 1 67 67 ASN HB2 H 1 2.736 0.00 . 1 . . . . A 916 ASN HB2 . 34986 1 685 . 1 . 1 67 67 ASN HB3 H 1 2.846 0.00 . 1 . . . . A 916 ASN HB3 . 34986 1 686 . 1 . 1 67 67 ASN HD21 H 1 7.684 0.00 . 1 . . . . A 916 ASN HD21 . 34986 1 687 . 1 . 1 67 67 ASN HD22 H 1 6.942 0.00 . 1 . . . . A 916 ASN HD22 . 34986 1 688 . 1 . 1 67 67 ASN CA C 13 53.914 0.00 . 1 . . . . A 916 ASN CA . 34986 1 689 . 1 . 1 67 67 ASN CB C 13 38.898 0.04 . 1 . . . . A 916 ASN CB . 34986 1 690 . 1 . 1 67 67 ASN N N 15 113.615 0.00 . 1 . . . . A 916 ASN N . 34986 1 691 . 1 . 1 67 67 ASN ND2 N 15 113.279 0.02 . 1 . . . . A 916 ASN ND2 . 34986 1 692 . 1 . 1 68 68 LYS H H 1 7.409 0.00 . 1 . . . . A 917 LYS H . 34986 1 693 . 1 . 1 68 68 LYS HA H 1 4.122 0.00 . 1 . . . . A 917 LYS HA . 34986 1 694 . 1 . 1 68 68 LYS HB2 H 1 1.768 0.00 . 1 . . . . A 917 LYS HB2 . 34986 1 695 . 1 . 1 68 68 LYS HG2 H 1 1.509 0.00 . 1 . . . . A 917 LYS HG2 . 34986 1 696 . 1 . 1 68 68 LYS HG3 H 1 1.382 0.00 . 1 . . . . A 917 LYS HG3 . 34986 1 697 . 1 . 1 68 68 LYS HD2 H 1 1.690 0.00 . 2 . . . . A 917 LYS HD2 . 34986 1 698 . 1 . 1 68 68 LYS HD3 H 1 1.690 0.00 . 2 . . . . A 917 LYS HD3 . 34986 1 699 . 1 . 1 68 68 LYS HE2 H 1 2.950 0.00 . 2 . . . . A 917 LYS HE2 . 34986 1 700 . 1 . 1 68 68 LYS HE3 H 1 2.950 0.00 . 2 . . . . A 917 LYS HE3 . 34986 1 701 . 1 . 1 68 68 LYS CA C 13 57.664 0.00 . 1 . . . . A 917 LYS CA . 34986 1 702 . 1 . 1 68 68 LYS CB C 13 32.850 0.00 . 1 . . . . A 917 LYS CB . 34986 1 703 . 1 . 1 68 68 LYS CG C 13 25.044 0.00 . 1 . . . . A 917 LYS CG . 34986 1 704 . 1 . 1 68 68 LYS CD C 13 29.632 0.00 . 1 . . . . A 917 LYS CD . 34986 1 705 . 1 . 1 68 68 LYS CE C 13 42.065 0.00 . 1 . . . . A 917 LYS CE . 34986 1 706 . 1 . 1 68 68 LYS N N 15 119.849 0.00 . 1 . . . . A 917 LYS N . 34986 1 707 . 1 . 1 69 69 ILE H H 1 7.875 0.00 . 1 . . . . A 918 ILE H . 34986 1 708 . 1 . 1 69 69 ILE HA H 1 3.927 0.00 . 1 . . . . A 918 ILE HA . 34986 1 709 . 1 . 1 69 69 ILE HB H 1 1.748 0.00 . 1 . . . . A 918 ILE HB . 34986 1 710 . 1 . 1 69 69 ILE HG12 H 1 1.375 0.00 . 1 . . . . A 918 ILE HG12 . 34986 1 711 . 1 . 1 69 69 ILE HG13 H 1 1.056 0.00 . 1 . . . . A 918 ILE HG13 . 34986 1 712 . 1 . 1 69 69 ILE HG21 H 1 0.795 0.00 . 1 . . . . A 918 ILE HG21 . 34986 1 713 . 1 . 1 69 69 ILE HG22 H 1 0.795 0.00 . 1 . . . . A 918 ILE HG22 . 34986 1 714 . 1 . 1 69 69 ILE HG23 H 1 0.795 0.00 . 1 . . . . A 918 ILE HG23 . 34986 1 715 . 1 . 1 69 69 ILE HD11 H 1 0.598 0.00 . 1 . . . . A 918 ILE HD11 . 34986 1 716 . 1 . 1 69 69 ILE HD12 H 1 0.598 0.00 . 1 . . . . A 918 ILE HD12 . 34986 1 717 . 1 . 1 69 69 ILE HD13 H 1 0.598 0.00 . 1 . . . . A 918 ILE HD13 . 34986 1 718 . 1 . 1 69 69 ILE CA C 13 62.008 0.00 . 1 . . . . A 918 ILE CA . 34986 1 719 . 1 . 1 69 69 ILE CB C 13 38.142 0.00 . 1 . . . . A 918 ILE CB . 34986 1 720 . 1 . 1 69 69 ILE CG1 C 13 27.732 0.01 . 1 . . . . A 918 ILE CG1 . 34986 1 721 . 1 . 1 69 69 ILE CG2 C 13 17.360 0.00 . 1 . . . . A 918 ILE CG2 . 34986 1 722 . 1 . 1 69 69 ILE CD1 C 13 12.623 0.00 . 1 . . . . A 918 ILE CD1 . 34986 1 723 . 1 . 1 69 69 ILE N N 15 120.178 0.00 . 1 . . . . A 918 ILE N . 34986 1 724 . 1 . 1 70 70 LYS H H 1 8.101 0.00 . 1 . . . . A 919 LYS H . 34986 1 725 . 1 . 1 70 70 LYS HA H 1 4.249 0.00 . 1 . . . . A 919 LYS HA . 34986 1 726 . 1 . 1 70 70 LYS CA C 13 56.513 0.00 . 1 . . . . A 919 LYS CA . 34986 1 727 . 1 . 1 70 70 LYS N N 15 124.139 0.00 . 1 . . . . A 919 LYS N . 34986 1 728 . 1 . 1 71 71 LYS H H 1 8.268 0.00 . 1 . . . . A 920 LYS H . 34986 1 729 . 1 . 1 71 71 LYS HA H 1 4.274 0.00 . 1 . . . . A 920 LYS HA . 34986 1 730 . 1 . 1 71 71 LYS CA C 13 56.679 0.00 . 1 . . . . A 920 LYS CA . 34986 1 731 . 1 . 1 71 71 LYS N N 15 122.141 0.00 . 1 . . . . A 920 LYS N . 34986 1 732 . 1 . 1 72 72 ASP H H 1 8.379 0.00 . 1 . . . . A 921 ASP H . 34986 1 733 . 1 . 1 72 72 ASP HA H 1 4.582 0.00 . 1 . . . . A 921 ASP HA . 34986 1 734 . 1 . 1 72 72 ASP HB2 H 1 2.640 0.00 . 1 . . . . A 921 ASP HB2 . 34986 1 735 . 1 . 1 72 72 ASP HB3 H 1 2.699 0.00 . 1 . . . . A 921 ASP HB3 . 34986 1 736 . 1 . 1 72 72 ASP CA C 13 54.455 0.00 . 1 . . . . A 921 ASP CA . 34986 1 737 . 1 . 1 72 72 ASP CB C 13 41.227 0.01 . 1 . . . . A 921 ASP CB . 34986 1 738 . 1 . 1 72 72 ASP N N 15 120.935 0.00 . 1 . . . . A 921 ASP N . 34986 1 739 . 1 . 1 73 73 LYS H H 1 8.218 0.00 . 1 . . . . A 922 LYS H . 34986 1 740 . 1 . 1 73 73 LYS HA H 1 4.306 0.00 . 1 . . . . A 922 LYS HA . 34986 1 741 . 1 . 1 73 73 LYS CA C 13 56.276 0.00 . 1 . . . . A 922 LYS CA . 34986 1 742 . 1 . 1 73 73 LYS N N 15 121.230 0.00 . 1 . . . . A 922 LYS N . 34986 1 743 . 1 . 1 74 74 LYS H H 1 8.374 0.00 . 1 . . . . A 923 LYS H . 34986 1 744 . 1 . 1 74 74 LYS HA H 1 4.281 0.00 . 1 . . . . A 923 LYS HA . 34986 1 745 . 1 . 1 74 74 LYS CA C 13 56.493 0.00 . 1 . . . . A 923 LYS CA . 34986 1 746 . 1 . 1 74 74 LYS N N 15 122.875 0.00 . 1 . . . . A 923 LYS N . 34986 1 747 . 1 . 1 75 75 HIS H H 1 8.072 0.00 . 1 . . . . A 924 HIS H . 34986 1 748 . 1 . 1 75 75 HIS HA H 1 4.473 0.00 . 1 . . . . A 924 HIS HA . 34986 1 749 . 1 . 1 75 75 HIS HD2 H 1 7.205 0.00 . 1 . . . . A 924 HIS HD2 . 34986 1 750 . 1 . 1 75 75 HIS HE1 H 1 8.406 0.00 . 1 . . . . A 924 HIS HE1 . 34986 1 751 . 1 . 1 75 75 HIS CA C 13 57.102 0.00 . 1 . . . . A 924 HIS CA . 34986 1 752 . 1 . 1 75 75 HIS CD2 C 13 120.447 0.00 . 1 . . . . A 924 HIS CD2 . 34986 1 753 . 1 . 1 75 75 HIS CE1 C 13 137.000 0.00 . 1 . . . . A 924 HIS CE1 . 34986 1 754 . 1 . 1 75 75 HIS N N 15 124.874 0.00 . 1 . . . . A 924 HIS N . 34986 1 755 . 2 . 2 1 1 ALA H H 1 10.507 0.00 . 1 . . . . B 1 ALA H . 34986 1 756 . 2 . 2 1 1 ALA HA H 1 4.340 0.00 . 1 . . . . B 1 ALA HA . 34986 1 757 . 2 . 2 1 1 ALA HB1 H 1 1.475 0.00 . 1 . . . . B 1 ALA HB1 . 34986 1 758 . 2 . 2 1 1 ALA HB2 H 1 1.475 0.00 . 1 . . . . B 1 ALA HB2 . 34986 1 759 . 2 . 2 1 1 ALA HB3 H 1 1.475 0.00 . 1 . . . . B 1 ALA HB3 . 34986 1 760 . 2 . 2 2 2 ARG H H 1 8.429 0.00 . 1 . . . . B 2 ARG H . 34986 1 761 . 2 . 2 2 2 ARG HA H 1 4.736 0.00 . 1 . . . . B 2 ARG HA . 34986 1 762 . 2 . 2 2 2 ARG HB2 H 1 1.791 0.00 . 1 . . . . B 2 ARG HB2 . 34986 1 763 . 2 . 2 2 2 ARG HB3 H 1 1.762 0.00 . 1 . . . . B 2 ARG HB3 . 34986 1 764 . 2 . 2 2 2 ARG HG2 H 1 1.837 0.00 . 2 . . . . B 2 ARG HG2 . 34986 1 765 . 2 . 2 2 2 ARG HG3 H 1 1.837 0.00 . 2 . . . . B 2 ARG HG3 . 34986 1 766 . 2 . 2 2 2 ARG HD2 H 1 3.366 0.00 . 1 . . . . B 2 ARG HD2 . 34986 1 767 . 2 . 2 2 2 ARG HD3 H 1 3.323 0.01 . 1 . . . . B 2 ARG HD3 . 34986 1 768 . 2 . 2 2 2 ARG HE H 1 6.948 0.00 . 1 . . . . B 2 ARG HE . 34986 1 769 . 2 . 2 3 3 THR H H 1 8.431 0.01 . 1 . . . . B 3 THR H . 34986 1 770 . 2 . 2 3 3 THR HA H 1 5.786 0.00 . 1 . . . . B 3 THR HA . 34986 1 771 . 2 . 2 3 3 THR HB H 1 4.701 0.00 . 1 . . . . B 3 THR HB . 34986 1 772 . 2 . 2 3 3 THR HG21 H 1 1.229 0.00 . 1 . . . . B 3 THR HG21 . 34986 1 773 . 2 . 2 3 3 THR HG22 H 1 1.229 0.00 . 1 . . . . B 3 THR HG22 . 34986 1 774 . 2 . 2 3 3 THR HG23 H 1 1.229 0.00 . 1 . . . . B 3 THR HG23 . 34986 1 775 . 2 . 2 4 4 M3L H H 1 8.443 0.00 . 1 . . . . B 4 M3L H . 34986 1 776 . 2 . 2 4 4 M3L HA H 1 4.765 0.00 . 1 . . . . B 4 M3L HA . 34986 1 777 . 2 . 2 4 4 M3L HB2 H 1 1.497 0.00 . 1 . . . . B 4 M3L HB2 . 34986 1 778 . 2 . 2 4 4 M3L HB3 H 1 1.441 0.00 . 1 . . . . B 4 M3L HB3 . 34986 1 779 . 2 . 2 4 4 M3L HD2 H 1 0.627 0.00 . 1 . . . . B 4 M3L HD2 . 34986 1 780 . 2 . 2 4 4 M3L HD3 H 1 0.836 0.00 . 1 . . . . B 4 M3L HD3 . 34986 1 781 . 2 . 2 4 4 M3L HE2 H 1 1.668 0.00 . 1 . . . . B 4 M3L HE2 . 34986 1 782 . 2 . 2 4 4 M3L HE3 H 1 1.171 0.00 . 1 . . . . B 4 M3L HE3 . 34986 1 783 . 2 . 2 4 4 M3L HG2 H 1 1.103 0.00 . 1 . . . . B 4 M3L HG2 . 34986 1 784 . 2 . 2 4 4 M3L HG3 H 1 0.927 0.00 . 1 . . . . B 4 M3L HG3 . 34986 1 785 . 2 . 2 4 4 M3L HM11 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM11 . 34986 1 786 . 2 . 2 4 4 M3L HM12 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM12 . 34986 1 787 . 2 . 2 4 4 M3L HM13 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM13 . 34986 1 788 . 2 . 2 4 4 M3L HM21 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM21 . 34986 1 789 . 2 . 2 4 4 M3L HM22 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM22 . 34986 1 790 . 2 . 2 4 4 M3L HM23 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM23 . 34986 1 791 . 2 . 2 4 4 M3L HM31 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM31 . 34986 1 792 . 2 . 2 4 4 M3L HM32 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM32 . 34986 1 793 . 2 . 2 4 4 M3L HM33 H 1 1.341 0.00 . 1 . . . . B 4 M3L HM33 . 34986 1 794 . 2 . 2 5 5 GLU H H 1 8.150 0.00 . 1 . . . . B 5 GLU H . 34986 1 795 . 2 . 2 5 5 GLU HA H 1 4.065 0.00 . 1 . . . . B 5 GLU HA . 34986 1 796 . 2 . 2 5 5 GLU HB2 H 1 1.835 0.00 . 1 . . . . B 5 GLU HB2 . 34986 1 797 . 2 . 2 5 5 GLU HB3 H 1 1.685 0.00 . 1 . . . . B 5 GLU HB3 . 34986 1 798 . 2 . 2 5 5 GLU HG2 H 1 1.976 0.00 . 1 . . . . B 5 GLU HG2 . 34986 1 799 . 2 . 2 5 5 GLU HG3 H 1 1.900 0.00 . 1 . . . . B 5 GLU HG3 . 34986 1 800 . 2 . 2 6 6 THR H H 1 9.235 0.00 . 1 . . . . B 6 THR H . 34986 1 801 . 2 . 2 6 6 THR HA H 1 4.205 0.00 . 1 . . . . B 6 THR HA . 34986 1 802 . 2 . 2 6 6 THR HB H 1 4.120 0.00 . 1 . . . . B 6 THR HB . 34986 1 803 . 2 . 2 6 6 THR HG21 H 1 1.171 0.00 . 1 . . . . B 6 THR HG21 . 34986 1 804 . 2 . 2 6 6 THR HG22 H 1 1.171 0.00 . 1 . . . . B 6 THR HG22 . 34986 1 805 . 2 . 2 6 6 THR HG23 H 1 1.171 0.00 . 1 . . . . B 6 THR HG23 . 34986 1 806 . 2 . 2 7 7 ALA H H 1 8.473 0.00 . 1 . . . . B 7 ALA H . 34986 1 807 . 2 . 2 7 7 ALA HA H 1 4.332 0.00 . 1 . . . . B 7 ALA HA . 34986 1 808 . 2 . 2 7 7 ALA HB1 H 1 1.384 0.00 . 1 . . . . B 7 ALA HB1 . 34986 1 809 . 2 . 2 7 7 ALA HB2 H 1 1.384 0.00 . 1 . . . . B 7 ALA HB2 . 34986 1 810 . 2 . 2 7 7 ALA HB3 H 1 1.384 0.00 . 1 . . . . B 7 ALA HB3 . 34986 1 811 . 2 . 2 8 8 ARG H H 1 8.403 0.00 . 1 . . . . B 8 ARG H . 34986 1 812 . 2 . 2 8 8 ARG HA H 1 4.319 0.01 . 1 . . . . B 8 ARG HA . 34986 1 813 . 2 . 2 8 8 ARG HB2 H 1 1.708 0.00 . 1 . . . . B 8 ARG HB2 . 34986 1 814 . 2 . 2 8 8 ARG HB3 H 1 1.823 0.00 . 1 . . . . B 8 ARG HB3 . 34986 1 815 . 2 . 2 8 8 ARG HG2 H 1 1.606 0.00 . 2 . . . . B 8 ARG HG2 . 34986 1 816 . 2 . 2 8 8 ARG HG3 H 1 1.606 0.00 . 2 . . . . B 8 ARG HG3 . 34986 1 817 . 2 . 2 8 8 ARG HD2 H 1 3.133 0.00 . 2 . . . . B 8 ARG HD2 . 34986 1 818 . 2 . 2 8 8 ARG HD3 H 1 3.133 0.00 . 2 . . . . B 8 ARG HD3 . 34986 1 819 . 2 . 2 9 9 LYS H H 1 8.483 0.00 . 1 . . . . B 9 LYS H . 34986 1 820 . 2 . 2 9 9 LYS HB2 H 1 1.700 0.00 . 1 . . . . B 9 LYS HB2 . 34986 1 821 . 2 . 2 9 9 LYS HB3 H 1 1.818 0.00 . 1 . . . . B 9 LYS HB3 . 34986 1 822 . 2 . 2 9 9 LYS HG2 H 1 1.381 0.00 . 2 . . . . B 9 LYS HG2 . 34986 1 823 . 2 . 2 9 9 LYS HG3 H 1 1.381 0.00 . 2 . . . . B 9 LYS HG3 . 34986 1 824 . 2 . 2 9 9 LYS HD2 H 1 1.615 0.00 . 2 . . . . B 9 LYS HD2 . 34986 1 825 . 2 . 2 9 9 LYS HD3 H 1 1.615 0.00 . 2 . . . . B 9 LYS HD3 . 34986 1 826 . 2 . 2 9 9 LYS HE2 H 1 2.924 0.00 . 2 . . . . B 9 LYS HE2 . 34986 1 827 . 2 . 2 9 9 LYS HE3 H 1 2.924 0.00 . 2 . . . . B 9 LYS HE3 . 34986 1 828 . 2 . 2 10 10 SER H H 1 8.514 0.00 . 1 . . . . B 10 SER H . 34986 1 829 . 2 . 2 10 10 SER HA H 1 4.516 0.00 . 1 . . . . B 10 SER HA . 34986 1 830 . 2 . 2 10 10 SER HB2 H 1 3.857 0.00 . 1 . . . . B 10 SER HB2 . 34986 1 831 . 2 . 2 10 10 SER HB3 H 1 3.907 0.00 . 1 . . . . B 10 SER HB3 . 34986 1 832 . 2 . 2 11 11 THR H H 1 8.272 0.00 . 1 . . . . B 11 THR H . 34986 1 833 . 2 . 2 11 11 THR HA H 1 4.394 0.00 . 1 . . . . B 11 THR HA . 34986 1 834 . 2 . 2 11 11 THR HB H 1 4.312 0.00 . 1 . . . . B 11 THR HB . 34986 1 835 . 2 . 2 11 11 THR HG21 H 1 1.219 0.00 . 1 . . . . B 11 THR HG21 . 34986 1 836 . 2 . 2 11 11 THR HG22 H 1 1.219 0.00 . 1 . . . . B 11 THR HG22 . 34986 1 837 . 2 . 2 11 11 THR HG23 H 1 1.219 0.00 . 1 . . . . B 11 THR HG23 . 34986 1 838 . 2 . 2 12 12 GLY H H 1 8.417 0.00 . 1 . . . . B 12 GLY H . 34986 1 839 . 2 . 2 12 12 GLY HA2 H 1 3.965 0.00 . 1 . . . . B 12 GLY HA2 . 34986 1 840 . 2 . 2 12 12 GLY HA3 H 1 3.923 0.00 . 1 . . . . B 12 GLY HA3 . 34986 1 841 . 5 . 4 1 1 SRO HA1 H 1 3.373 0.00 . 1 . . . . B 101 SRO HA1 . 34986 1 842 . 5 . 4 1 1 SRO HA2 H 1 3.504 0.00 . 1 . . . . B 101 SRO HA2 . 34986 1 843 . 5 . 4 1 1 SRO HB1 H 1 2.787 0.00 . 1 . . . . B 101 SRO HB1 . 34986 1 844 . 5 . 4 1 1 SRO HB2 H 1 2.946 0.00 . 1 . . . . B 101 SRO HB2 . 34986 1 845 . 5 . 4 1 1 SRO HD1 H 1 7.121 0.00 . 1 . . . . B 101 SRO HD1 . 34986 1 846 . 5 . 4 1 1 SRO HE1 H 1 10.016 0.00 . 1 . . . . B 101 SRO HE1 . 34986 1 847 . 5 . 4 1 1 SRO HE3 H 1 7.050 0.00 . 1 . . . . B 101 SRO HE3 . 34986 1 848 . 5 . 4 1 1 SRO HH2 H 1 6.888 0.00 . 1 . . . . B 101 SRO HH2 . 34986 1 849 . 5 . 4 1 1 SRO HZ H 1 7.710 0.00 . 1 . . . . B 101 SRO HZ . 34986 1 850 . 5 . 4 1 1 SRO HZ2 H 1 7.412 0.00 . 1 . . . . B 101 SRO HZ2 . 34986 1 stop_ save_