data_51634 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51634 _Entry.Title ; Main chain assignment of a RFFL fragment (26-145 aa). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-20 _Entry.Accession_date 2022-09-20 _Entry.Last_release_date 2022-09-20 _Entry.Original_release_date 2022-09-20 _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 _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 Hiroyuki Kumeta . . . . 51634 2 Tomohide Saio . . . . 51634 3 Tsukasa Okiyoneda . . . . 51634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 211 51634 '15N chemical shifts' 101 51634 '1H chemical shifts' 101 51634 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 . . 2023-12-19 . original BMRB . 51634 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51634 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37543348 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Identification of alpha-Tocopherol succinate as an RFFL-substrate interaction inhibitor inducing peripheral CFTR stabilization and apoptosis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Pharmacol.' _Citation.Journal_name_full 'Biochemical pharmacology' _Citation.Journal_volume 215 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-2968 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 115730 _Citation.Page_last 115730 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sachiho Taniguchi S. . . . 51634 1 2 Yuji Ono Y. . . . 51634 1 3 Yukako Doi Y. . . . 51634 1 4 Shogo Taniguchi S. . . . 51634 1 5 Yuta Matsuura Y. . . . 51634 1 6 Ayuka Iwasaki A. . . . 51634 1 7 Noriaki Hirata N. . . . 51634 1 8 Ryosuke Fukuda R. . . . 51634 1 9 Keitaro Inoue K. . . . 51634 1 10 Miho Yamaguchi M. . . . 51634 1 11 Anju Tashiro A. . . . 51634 1 12 Daichi Egami D. . . . 51634 1 13 Shunsuke Aoki S. . . . 51634 1 14 Yasumitsu Kondoh Y. . . . 51634 1 15 Kaori Honda K. . . . 51634 1 16 Hiroyuki Osada H. . . . 51634 1 17 Hiroyuki Kumeta H. . . . 51634 1 18 Tomohide Saio T. . . . 51634 1 19 Tsukasa Okiyoneda T. . . . 51634 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51634 _Assembly.ID 1 _Assembly.Name RFFL26-145 _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 2 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 RFFL26-145 1 $entity_1 . . yes native no no . . . 51634 1 2 'ZN ion, 1' 2 $entity_ZN . . no native no no . . . 51634 1 3 'ZN ion, 2' 2 $entity_ZN . . no native no no . . . 51634 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 22 22 SG . 2 . 2 ZN 1 1 ZN . . . 47 CYS SG . . . . ZN ZN 51634 1 2 coordination single . 1 . 1 CYS 25 25 SG . 2 . 2 ZN 1 1 ZN . . . 50 CYS SG . . . . ZN ZN 51634 1 3 coordination single . 1 . 1 CYS 46 46 SG . 2 . 2 ZN 1 1 ZN . . . 71 CYS SG . . . . ZN ZN 51634 1 4 coordination single . 1 . 1 CYS 49 49 SG . 2 . 2 ZN 1 1 ZN . . . 74 CYS SG . . . . ZN ZN 51634 1 5 coordination single . 1 . 1 CYS 38 38 SG . 3 . 2 ZN 1 1 ZN . . . 63 CYS SG . . . . ZN ZN 51634 1 6 coordination single . 1 . 1 CYS 41 41 SG . 3 . 2 ZN 1 1 ZN . . . 66 CYS SG . . . . ZN ZN 51634 1 7 coordination single . 1 . 1 CYS 60 60 SG . 3 . 2 ZN 1 1 ZN . . . 85 CYS SG . . . . ZN ZN 51634 1 8 coordination single . 1 . 1 CYS 63 63 SG . 3 . 2 ZN 1 1 ZN . . . 88 CYS SG . . . . ZN ZN 51634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51634 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQAYSNPGYSSFPSPTGLEP SCKSCGAHFANTARKQTCLD CKKNFCMTCSSQVGNGPRLC LLCQRFRATAFQREELMKMK VKDLRDYLSLHDISTEMCRE KEELVLLVLGQQPVISQEDR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 26,M 27,Q 28,A ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 26 MET . 51634 1 2 27 GLN . 51634 1 3 28 ALA . 51634 1 4 29 TYR . 51634 1 5 30 SER . 51634 1 6 31 ASN . 51634 1 7 32 PRO . 51634 1 8 33 GLY . 51634 1 9 34 TYR . 51634 1 10 35 SER . 51634 1 11 36 SER . 51634 1 12 37 PHE . 51634 1 13 38 PRO . 51634 1 14 39 SER . 51634 1 15 40 PRO . 51634 1 16 41 THR . 51634 1 17 42 GLY . 51634 1 18 43 LEU . 51634 1 19 44 GLU . 51634 1 20 45 PRO . 51634 1 21 46 SER . 51634 1 22 47 CYS . 51634 1 23 48 LYS . 51634 1 24 49 SER . 51634 1 25 50 CYS . 51634 1 26 51 GLY . 51634 1 27 52 ALA . 51634 1 28 53 HIS . 51634 1 29 54 PHE . 51634 1 30 55 ALA . 51634 1 31 56 ASN . 51634 1 32 57 THR . 51634 1 33 58 ALA . 51634 1 34 59 ARG . 51634 1 35 60 LYS . 51634 1 36 61 GLN . 51634 1 37 62 THR . 51634 1 38 63 CYS . 51634 1 39 64 LEU . 51634 1 40 65 ASP . 51634 1 41 66 CYS . 51634 1 42 67 LYS . 51634 1 43 68 LYS . 51634 1 44 69 ASN . 51634 1 45 70 PHE . 51634 1 46 71 CYS . 51634 1 47 72 MET . 51634 1 48 73 THR . 51634 1 49 74 CYS . 51634 1 50 75 SER . 51634 1 51 76 SER . 51634 1 52 77 GLN . 51634 1 53 78 VAL . 51634 1 54 79 GLY . 51634 1 55 80 ASN . 51634 1 56 81 GLY . 51634 1 57 82 PRO . 51634 1 58 83 ARG . 51634 1 59 84 LEU . 51634 1 60 85 CYS . 51634 1 61 86 LEU . 51634 1 62 87 LEU . 51634 1 63 88 CYS . 51634 1 64 89 GLN . 51634 1 65 90 ARG . 51634 1 66 91 PHE . 51634 1 67 92 ARG . 51634 1 68 93 ALA . 51634 1 69 94 THR . 51634 1 70 95 ALA . 51634 1 71 96 PHE . 51634 1 72 97 GLN . 51634 1 73 98 ARG . 51634 1 74 99 GLU . 51634 1 75 100 GLU . 51634 1 76 101 LEU . 51634 1 77 102 MET . 51634 1 78 103 LYS . 51634 1 79 104 MET . 51634 1 80 105 LYS . 51634 1 81 106 VAL . 51634 1 82 107 LYS . 51634 1 83 108 ASP . 51634 1 84 109 LEU . 51634 1 85 110 ARG . 51634 1 86 111 ASP . 51634 1 87 112 TYR . 51634 1 88 113 LEU . 51634 1 89 114 SER . 51634 1 90 115 LEU . 51634 1 91 116 HIS . 51634 1 92 117 ASP . 51634 1 93 118 ILE . 51634 1 94 119 SER . 51634 1 95 120 THR . 51634 1 96 121 GLU . 51634 1 97 122 MET . 51634 1 98 123 CYS . 51634 1 99 124 ARG . 51634 1 100 125 GLU . 51634 1 101 126 LYS . 51634 1 102 127 GLU . 51634 1 103 128 GLU . 51634 1 104 129 LEU . 51634 1 105 130 VAL . 51634 1 106 131 LEU . 51634 1 107 132 LEU . 51634 1 108 133 VAL . 51634 1 109 134 LEU . 51634 1 110 135 GLY . 51634 1 111 136 GLN . 51634 1 112 137 GLN . 51634 1 113 138 PRO . 51634 1 114 139 VAL . 51634 1 115 140 ILE . 51634 1 116 141 SER . 51634 1 117 142 GLN . 51634 1 118 143 GLU . 51634 1 119 144 ASP . 51634 1 120 145 ARG . 51634 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 . MET 1 1 51634 1 . GLN 2 2 51634 1 . ALA 3 3 51634 1 . TYR 4 4 51634 1 . SER 5 5 51634 1 . ASN 6 6 51634 1 . PRO 7 7 51634 1 . GLY 8 8 51634 1 . TYR 9 9 51634 1 . SER 10 10 51634 1 . SER 11 11 51634 1 . PHE 12 12 51634 1 . PRO 13 13 51634 1 . SER 14 14 51634 1 . PRO 15 15 51634 1 . THR 16 16 51634 1 . GLY 17 17 51634 1 . LEU 18 18 51634 1 . GLU 19 19 51634 1 . PRO 20 20 51634 1 . SER 21 21 51634 1 . CYS 22 22 51634 1 . LYS 23 23 51634 1 . SER 24 24 51634 1 . CYS 25 25 51634 1 . GLY 26 26 51634 1 . ALA 27 27 51634 1 . HIS 28 28 51634 1 . PHE 29 29 51634 1 . ALA 30 30 51634 1 . ASN 31 31 51634 1 . THR 32 32 51634 1 . ALA 33 33 51634 1 . ARG 34 34 51634 1 . LYS 35 35 51634 1 . GLN 36 36 51634 1 . THR 37 37 51634 1 . CYS 38 38 51634 1 . LEU 39 39 51634 1 . ASP 40 40 51634 1 . CYS 41 41 51634 1 . LYS 42 42 51634 1 . LYS 43 43 51634 1 . ASN 44 44 51634 1 . PHE 45 45 51634 1 . CYS 46 46 51634 1 . MET 47 47 51634 1 . THR 48 48 51634 1 . CYS 49 49 51634 1 . SER 50 50 51634 1 . SER 51 51 51634 1 . GLN 52 52 51634 1 . VAL 53 53 51634 1 . GLY 54 54 51634 1 . ASN 55 55 51634 1 . GLY 56 56 51634 1 . PRO 57 57 51634 1 . ARG 58 58 51634 1 . LEU 59 59 51634 1 . CYS 60 60 51634 1 . LEU 61 61 51634 1 . LEU 62 62 51634 1 . CYS 63 63 51634 1 . GLN 64 64 51634 1 . ARG 65 65 51634 1 . PHE 66 66 51634 1 . ARG 67 67 51634 1 . ALA 68 68 51634 1 . THR 69 69 51634 1 . ALA 70 70 51634 1 . PHE 71 71 51634 1 . GLN 72 72 51634 1 . ARG 73 73 51634 1 . GLU 74 74 51634 1 . GLU 75 75 51634 1 . LEU 76 76 51634 1 . MET 77 77 51634 1 . LYS 78 78 51634 1 . MET 79 79 51634 1 . LYS 80 80 51634 1 . VAL 81 81 51634 1 . LYS 82 82 51634 1 . ASP 83 83 51634 1 . LEU 84 84 51634 1 . ARG 85 85 51634 1 . ASP 86 86 51634 1 . TYR 87 87 51634 1 . LEU 88 88 51634 1 . SER 89 89 51634 1 . LEU 90 90 51634 1 . HIS 91 91 51634 1 . ASP 92 92 51634 1 . ILE 93 93 51634 1 . SER 94 94 51634 1 . THR 95 95 51634 1 . GLU 96 96 51634 1 . MET 97 97 51634 1 . CYS 98 98 51634 1 . ARG 99 99 51634 1 . GLU 100 100 51634 1 . LYS 101 101 51634 1 . GLU 102 102 51634 1 . GLU 103 103 51634 1 . LEU 104 104 51634 1 . VAL 105 105 51634 1 . LEU 106 106 51634 1 . LEU 107 107 51634 1 . VAL 108 108 51634 1 . LEU 109 109 51634 1 . GLY 110 110 51634 1 . GLN 111 111 51634 1 . GLN 112 112 51634 1 . PRO 113 113 51634 1 . VAL 114 114 51634 1 . ILE 115 115 51634 1 . SER 116 116 51634 1 . GLN 117 117 51634 1 . GLU 118 118 51634 1 . ASP 119 119 51634 1 . ARG 120 120 51634 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 51634 _Entity.ID 2 _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 2 _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 51634 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 51634 2 ZN 'Three letter code' 51634 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 1 ZN $chem_comp_ZN 51634 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51634 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51634 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51634 _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' . . . Escherichia coli BL21 rosetta2 . plasmid . . pHis6-sumo-RFFL26-145 . . . 51634 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 51634 _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 51634 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 51634 ZN [Zn++] SMILES CACTVS 3.341 51634 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 51634 ZN [Zn+2] SMILES ACDLabs 10.04 51634 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 51634 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51634 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 51634 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51634 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 . 51634 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51634 _Sample.ID 1 _Sample.Name CN-labeled _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RFFL26-145 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 136 . . uM . . . . 51634 1 2 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 51634 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 51634 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51634 1 5 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 51634 1 6 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 51634 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 51634 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 51634 1 pH 7.0 . pH 51634 1 pressure 1 . atm 51634 1 temperature 298 . K 51634 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51634 _Software.ID 1 _Software.Type . _Software.Name VNMR _Software.Version 6.1C _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51634 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51634 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51634 2 processing . 51634 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51634 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51634 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51634 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version 3.113 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51634 4 'peak picking' . 51634 4 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 51634 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name taurus _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51634 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name migiSJ _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51634 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name libra _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51634 _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 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51634 1 2 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51634 1 3 '3D HN(CO)CA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51634 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51634 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51634 1 6 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51634 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 51634 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref1 _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 0.00 na indirect 0.251449530 . . . . . 51634 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51634 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51634 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 51634 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name CN_RFFL_26-145 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 1H-15N HSQC' . . . 51634 1 2 '3D HNCO' . . . 51634 1 3 '3D HN(CO)CA' . . . 51634 1 4 '3D HNCA' . . . 51634 1 5 '3D CBCA(CO)NH' . . . 51634 1 6 '3D HNCACB' . . . 51634 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 4 $software_4 . . 51634 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 7 7 PRO CA C 13 63.804 0.1 . . . . . . . 32 P CA . 51634 1 2 . 1 . 1 7 7 PRO CB C 13 31.807 0.1 . . . . . . . 32 P CB . 51634 1 3 . 1 . 1 8 8 GLY H H 1 8.370 0.005 . . . . . . . 33 G HN . 51634 1 4 . 1 . 1 8 8 GLY CA C 13 45.286 0.1 . . . . . . . 33 G CA . 51634 1 5 . 1 . 1 8 8 GLY N N 15 108.428 0.05 . . . . . . . 33 G N . 51634 1 6 . 1 . 1 9 9 TYR H H 1 7.894 0.005 . . . . . . . 34 Y HN . 51634 1 7 . 1 . 1 9 9 TYR CA C 13 57.983 0.1 . . . . . . . 34 Y CA . 51634 1 8 . 1 . 1 9 9 TYR CB C 13 38.657 0.1 . . . . . . . 34 Y CB . 51634 1 9 . 1 . 1 9 9 TYR N N 15 119.916 0.05 . . . . . . . 34 Y N . 51634 1 10 . 1 . 1 11 11 SER CA C 13 58.226 0.1 . . . . . . . 36 S CA . 51634 1 11 . 1 . 1 11 11 SER CB C 13 63.866 0.1 . . . . . . . 36 S CB . 51634 1 12 . 1 . 1 12 12 PHE H H 1 8.133 0.005 . . . . . . . 37 F HN . 51634 1 13 . 1 . 1 12 12 PHE CA C 13 55.653 0.1 . . . . . . . 37 F CA . 51634 1 14 . 1 . 1 12 12 PHE CB C 13 38.893 0.1 . . . . . . . 37 F CB . 51634 1 15 . 1 . 1 12 12 PHE N N 15 122.641 0.05 . . . . . . . 37 F N . 51634 1 16 . 1 . 1 13 13 PRO CA C 13 62.981 0.1 . . . . . . . 38 P CA . 51634 1 17 . 1 . 1 13 13 PRO CB C 13 31.773 0.1 . . . . . . . 38 P CB . 51634 1 18 . 1 . 1 14 14 SER H H 1 8.379 0.005 . . . . . . . 39 S HN . 51634 1 19 . 1 . 1 14 14 SER CA C 13 56.400 0.1 . . . . . . . 39 S CA . 51634 1 20 . 1 . 1 14 14 SER CB C 13 63.568 0.1 . . . . . . . 39 S CB . 51634 1 21 . 1 . 1 14 14 SER N N 15 117.732 0.05 . . . . . . . 39 S N . 51634 1 22 . 1 . 1 15 15 PRO CA C 13 63.531 0.1 . . . . . . . 40 P CA . 51634 1 23 . 1 . 1 15 15 PRO CB C 13 31.937 0.1 . . . . . . . 40 P CB . 51634 1 24 . 1 . 1 16 16 THR H H 1 8.304 0.005 . . . . . . . 41 T HN . 51634 1 25 . 1 . 1 16 16 THR CA C 13 62.010 0.1 . . . . . . . 41 T CA . 51634 1 26 . 1 . 1 16 16 THR CB C 13 69.859 0.1 . . . . . . . 41 T CB . 51634 1 27 . 1 . 1 16 16 THR N N 15 113.371 0.05 . . . . . . . 41 T N . 51634 1 28 . 1 . 1 17 17 GLY H H 1 8.357 0.005 . . . . . . . 42 G HN . 51634 1 29 . 1 . 1 17 17 GLY CA C 13 45.423 0.1 . . . . . . . 42 G CA . 51634 1 30 . 1 . 1 17 17 GLY N N 15 111.004 0.05 . . . . . . . 42 G N . 51634 1 31 . 1 . 1 18 18 LEU H H 1 8.027 0.005 . . . . . . . 43 L HN . 51634 1 32 . 1 . 1 18 18 LEU CA C 13 54.783 0.1 . . . . . . . 43 L CA . 51634 1 33 . 1 . 1 18 18 LEU CB C 13 42.277 0.1 . . . . . . . 43 L CB . 51634 1 34 . 1 . 1 18 18 LEU N N 15 121.217 0.05 . . . . . . . 43 L N . 51634 1 35 . 1 . 1 19 19 GLU H H 1 8.458 0.005 . . . . . . . 44 E HN . 51634 1 36 . 1 . 1 19 19 GLU CA C 13 54.753 0.1 . . . . . . . 44 E CA . 51634 1 37 . 1 . 1 19 19 GLU N N 15 123.286 0.05 . . . . . . . 44 E N . 51634 1 38 . 1 . 1 20 20 PRO CA C 13 63.440 0.1 . . . . . . . 45 P CA . 51634 1 39 . 1 . 1 20 20 PRO CB C 13 31.895 0.1 . . . . . . . 45 P CB . 51634 1 40 . 1 . 1 21 21 SER H H 1 7.990 0.005 . . . . . . . 46 S HN . 51634 1 41 . 1 . 1 21 21 SER CA C 13 56.390 0.1 . . . . . . . 46 S CA . 51634 1 42 . 1 . 1 21 21 SER CB C 13 66.287 0.1 . . . . . . . 46 S CB . 51634 1 43 . 1 . 1 21 21 SER N N 15 115.364 0.05 . . . . . . . 46 S N . 51634 1 44 . 1 . 1 22 22 CYS H H 1 8.364 0.005 . . . . . . . 47 C HN . 51634 1 45 . 1 . 1 22 22 CYS CA C 13 59.853 0.1 . . . . . . . 47 C CA . 51634 1 46 . 1 . 1 22 22 CYS CB C 13 30.255 0.1 . . . . . . . 47 C CB . 51634 1 47 . 1 . 1 22 22 CYS N N 15 123.075 0.05 . . . . . . . 47 C N . 51634 1 48 . 1 . 1 23 23 LYS H H 1 8.593 0.005 . . . . . . . 48 K HN . 51634 1 49 . 1 . 1 23 23 LYS CA C 13 56.999 0.1 . . . . . . . 48 K CA . 51634 1 50 . 1 . 1 23 23 LYS CB C 13 31.353 0.1 . . . . . . . 48 K CB . 51634 1 51 . 1 . 1 23 23 LYS N N 15 132.334 0.05 . . . . . . . 48 K N . 51634 1 52 . 1 . 1 24 24 SER H H 1 8.795 0.005 . . . . . . . 49 S HN . 51634 1 53 . 1 . 1 24 24 SER CA C 13 59.905 0.1 . . . . . . . 49 S CA . 51634 1 54 . 1 . 1 24 24 SER CB C 13 62.913 0.1 . . . . . . . 49 S CB . 51634 1 55 . 1 . 1 24 24 SER N N 15 114.074 0.05 . . . . . . . 49 S N . 51634 1 56 . 1 . 1 25 25 CYS H H 1 8.519 0.005 . . . . . . . 50 C HN . 51634 1 57 . 1 . 1 25 25 CYS CA C 13 59.389 0.1 . . . . . . . 50 C CA . 51634 1 58 . 1 . 1 25 25 CYS CB C 13 32.802 0.1 . . . . . . . 50 C CB . 51634 1 59 . 1 . 1 25 25 CYS N N 15 118.660 0.05 . . . . . . . 50 C N . 51634 1 60 . 1 . 1 26 26 GLY H H 1 7.958 0.005 . . . . . . . 51 G HN . 51634 1 61 . 1 . 1 26 26 GLY CA C 13 46.049 0.1 . . . . . . . 51 G CA . 51634 1 62 . 1 . 1 26 26 GLY N N 15 112.589 0.05 . . . . . . . 51 G N . 51634 1 63 . 1 . 1 27 27 ALA H H 1 8.688 0.005 . . . . . . . 52 A HN . 51634 1 64 . 1 . 1 27 27 ALA CA C 13 53.314 0.1 . . . . . . . 52 A CA . 51634 1 65 . 1 . 1 27 27 ALA CB C 13 19.477 0.1 . . . . . . . 52 A CB . 51634 1 66 . 1 . 1 27 27 ALA N N 15 125.817 0.05 . . . . . . . 52 A N . 51634 1 67 . 1 . 1 28 28 HIS H H 1 8.404 0.005 . . . . . . . 53 H HN . 51634 1 68 . 1 . 1 28 28 HIS CA C 13 55.481 0.1 . . . . . . . 53 H CA . 51634 1 69 . 1 . 1 28 28 HIS N N 15 119.892 0.05 . . . . . . . 53 H N . 51634 1 70 . 1 . 1 32 32 THR CA C 13 63.043 0.1 . . . . . . . 57 T CA . 51634 1 71 . 1 . 1 32 32 THR CB C 13 69.122 0.1 . . . . . . . 57 T CB . 51634 1 72 . 1 . 1 33 33 ALA H H 1 8.000 0.005 . . . . . . . 58 A HN . 51634 1 73 . 1 . 1 33 33 ALA CA C 13 52.859 0.1 . . . . . . . 58 A CA . 51634 1 74 . 1 . 1 33 33 ALA CB C 13 18.919 0.1 . . . . . . . 58 A CB . 51634 1 75 . 1 . 1 33 33 ALA N N 15 124.909 0.05 . . . . . . . 58 A N . 51634 1 76 . 1 . 1 34 34 ARG H H 1 7.945 0.005 . . . . . . . 59 R HN . 51634 1 77 . 1 . 1 34 34 ARG CA C 13 55.620 0.1 . . . . . . . 59 R CA . 51634 1 78 . 1 . 1 34 34 ARG CB C 13 30.547 0.1 . . . . . . . 59 R CB . 51634 1 79 . 1 . 1 34 34 ARG N N 15 118.333 0.05 . . . . . . . 59 R N . 51634 1 80 . 1 . 1 35 35 LYS H H 1 7.679 0.005 . . . . . . . 60 K HN . 51634 1 81 . 1 . 1 35 35 LYS CA C 13 56.297 0.1 . . . . . . . 60 K CA . 51634 1 82 . 1 . 1 35 35 LYS CB C 13 32.666 0.1 . . . . . . . 60 K CB . 51634 1 83 . 1 . 1 35 35 LYS N N 15 121.774 0.05 . . . . . . . 60 K N . 51634 1 84 . 1 . 1 36 36 GLN H H 1 8.525 0.005 . . . . . . . 61 Q HN . 51634 1 85 . 1 . 1 36 36 GLN CA C 13 53.284 0.1 . . . . . . . 61 Q CA . 51634 1 86 . 1 . 1 36 36 GLN CB C 13 29.911 0.1 . . . . . . . 61 Q CB . 51634 1 87 . 1 . 1 36 36 GLN N N 15 122.595 0.05 . . . . . . . 61 Q N . 51634 1 88 . 1 . 1 37 37 THR H H 1 8.468 0.005 . . . . . . . 62 T HN . 51634 1 89 . 1 . 1 37 37 THR CA C 13 61.643 0.1 . . . . . . . 62 T CA . 51634 1 90 . 1 . 1 37 37 THR CB C 13 70.619 0.1 . . . . . . . 62 T CB . 51634 1 91 . 1 . 1 37 37 THR N N 15 120.137 0.05 . . . . . . . 62 T N . 51634 1 92 . 1 . 1 38 38 CYS H H 1 8.656 0.005 . . . . . . . 63 C HN . 51634 1 93 . 1 . 1 38 38 CYS CA C 13 59.323 0.1 . . . . . . . 63 C CA . 51634 1 94 . 1 . 1 38 38 CYS CB C 13 32.532 0.1 . . . . . . . 63 C CB . 51634 1 95 . 1 . 1 38 38 CYS N N 15 129.362 0.05 . . . . . . . 63 C N . 51634 1 96 . 1 . 1 39 39 LEU H H 1 8.749 0.005 . . . . . . . 64 L HN . 51634 1 97 . 1 . 1 39 39 LEU CA C 13 57.461 0.1 . . . . . . . 64 L CA . 51634 1 98 . 1 . 1 39 39 LEU CB C 13 42.146 0.1 . . . . . . . 64 L CB . 51634 1 99 . 1 . 1 39 39 LEU N N 15 130.566 0.05 . . . . . . . 64 L N . 51634 1 100 . 1 . 1 40 40 ASP H H 1 8.998 0.005 . . . . . . . 65 D HN . 51634 1 101 . 1 . 1 40 40 ASP CA C 13 56.441 0.1 . . . . . . . 65 D CA . 51634 1 102 . 1 . 1 40 40 ASP CB C 13 42.090 0.1 . . . . . . . 65 D CB . 51634 1 103 . 1 . 1 40 40 ASP N N 15 120.920 0.05 . . . . . . . 65 D N . 51634 1 104 . 1 . 1 41 41 CYS H H 1 8.372 0.005 . . . . . . . 66 C HN . 51634 1 105 . 1 . 1 41 41 CYS CA C 13 60.876 0.1 . . . . . . . 66 C CA . 51634 1 106 . 1 . 1 41 41 CYS CB C 13 31.184 0.1 . . . . . . . 66 C CB . 51634 1 107 . 1 . 1 41 41 CYS N N 15 119.200 0.05 . . . . . . . 66 C N . 51634 1 108 . 1 . 1 42 42 LYS H H 1 7.627 0.005 . . . . . . . 67 K HN . 51634 1 109 . 1 . 1 42 42 LYS CA C 13 57.408 0.1 . . . . . . . 67 K CA . 51634 1 110 . 1 . 1 42 42 LYS CB C 13 28.590 0.1 . . . . . . . 67 K CB . 51634 1 111 . 1 . 1 42 42 LYS N N 15 114.847 0.05 . . . . . . . 67 K N . 51634 1 112 . 1 . 1 43 43 LYS H H 1 8.284 0.005 . . . . . . . 68 K HN . 51634 1 113 . 1 . 1 43 43 LYS CA C 13 53.840 0.1 . . . . . . . 68 K CA . 51634 1 114 . 1 . 1 43 43 LYS CB C 13 31.560 0.1 . . . . . . . 68 K CB . 51634 1 115 . 1 . 1 43 43 LYS N N 15 119.966 0.05 . . . . . . . 68 K N . 51634 1 116 . 1 . 1 44 44 ASN H H 1 8.217 0.005 . . . . . . . 69 N HN . 51634 1 117 . 1 . 1 44 44 ASN CA C 13 52.817 0.1 . . . . . . . 69 N CA . 51634 1 118 . 1 . 1 44 44 ASN CB C 13 41.135 0.1 . . . . . . . 69 N CB . 51634 1 119 . 1 . 1 44 44 ASN N N 15 115.420 0.05 . . . . . . . 69 N N . 51634 1 120 . 1 . 1 45 45 PHE H H 1 8.753 0.005 . . . . . . . 70 F HN . 51634 1 121 . 1 . 1 45 45 PHE CA C 13 56.789 0.1 . . . . . . . 70 F CA . 51634 1 122 . 1 . 1 45 45 PHE CB C 13 45.667 0.1 . . . . . . . 70 F CB . 51634 1 123 . 1 . 1 45 45 PHE N N 15 117.907 0.05 . . . . . . . 70 F N . 51634 1 124 . 1 . 1 46 46 CYS H H 1 9.620 0.005 . . . . . . . 71 C HN . 51634 1 125 . 1 . 1 46 46 CYS CA C 13 57.933 0.1 . . . . . . . 71 C CA . 51634 1 126 . 1 . 1 46 46 CYS CB C 13 30.858 0.1 . . . . . . . 71 C CB . 51634 1 127 . 1 . 1 46 46 CYS N N 15 119.259 0.05 . . . . . . . 71 C N . 51634 1 128 . 1 . 1 47 47 MET H H 1 8.630 0.005 . . . . . . . 72 M HN . 51634 1 129 . 1 . 1 47 47 MET CA C 13 57.934 0.1 . . . . . . . 72 M CA . 51634 1 130 . 1 . 1 47 47 MET CB C 13 32.379 0.1 . . . . . . . 72 M CB . 51634 1 131 . 1 . 1 47 47 MET N N 15 116.840 0.05 . . . . . . . 72 M N . 51634 1 132 . 1 . 1 48 48 THR H H 1 8.503 0.005 . . . . . . . 73 T HN . 51634 1 133 . 1 . 1 48 48 THR CA C 13 64.929 0.1 . . . . . . . 73 T CA . 51634 1 134 . 1 . 1 48 48 THR CB C 13 68.794 0.1 . . . . . . . 73 T CB . 51634 1 135 . 1 . 1 48 48 THR N N 15 114.998 0.05 . . . . . . . 73 T N . 51634 1 136 . 1 . 1 49 49 CYS H H 1 7.914 0.005 . . . . . . . 74 C HN . 51634 1 137 . 1 . 1 49 49 CYS CA C 13 60.683 0.1 . . . . . . . 74 C CA . 51634 1 138 . 1 . 1 49 49 CYS CB C 13 31.171 0.1 . . . . . . . 74 C CB . 51634 1 139 . 1 . 1 49 49 CYS N N 15 123.847 0.05 . . . . . . . 74 C N . 51634 1 140 . 1 . 1 50 50 SER H H 1 7.593 0.005 . . . . . . . 75 S HN . 51634 1 141 . 1 . 1 50 50 SER CA C 13 57.239 0.1 . . . . . . . 75 S CA . 51634 1 142 . 1 . 1 50 50 SER CB C 13 66.195 0.1 . . . . . . . 75 S CB . 51634 1 143 . 1 . 1 50 50 SER N N 15 111.879 0.05 . . . . . . . 75 S N . 51634 1 144 . 1 . 1 51 51 SER H H 1 9.053 0.005 . . . . . . . 76 S HN . 51634 1 145 . 1 . 1 51 51 SER CA C 13 57.376 0.1 . . . . . . . 76 S CA . 51634 1 146 . 1 . 1 51 51 SER CB C 13 65.626 0.1 . . . . . . . 76 S CB . 51634 1 147 . 1 . 1 51 51 SER N N 15 112.237 0.05 . . . . . . . 76 S N . 51634 1 148 . 1 . 1 52 52 GLN H H 1 8.456 0.005 . . . . . . . 77 Q HN . 51634 1 149 . 1 . 1 52 52 GLN CA C 13 55.843 0.1 . . . . . . . 77 Q CA . 51634 1 150 . 1 . 1 52 52 GLN CB C 13 30.982 0.1 . . . . . . . 77 Q CB . 51634 1 151 . 1 . 1 52 52 GLN N N 15 122.543 0.05 . . . . . . . 77 Q N . 51634 1 152 . 1 . 1 53 53 VAL H H 1 8.850 0.005 . . . . . . . 78 V HN . 51634 1 153 . 1 . 1 53 53 VAL CA C 13 61.700 0.1 . . . . . . . 78 V CA . 51634 1 154 . 1 . 1 53 53 VAL CB C 13 32.415 0.1 . . . . . . . 78 V CB . 51634 1 155 . 1 . 1 53 53 VAL N N 15 127.158 0.05 . . . . . . . 78 V N . 51634 1 156 . 1 . 1 54 54 GLY H H 1 8.956 0.005 . . . . . . . 79 G HN . 51634 1 157 . 1 . 1 54 54 GLY CA C 13 46.900 0.1 . . . . . . . 79 G CA . 51634 1 158 . 1 . 1 54 54 GLY N N 15 117.800 0.05 . . . . . . . 79 G N . 51634 1 159 . 1 . 1 55 55 ASN CA C 13 52.590 0.1 . . . . . . . 80 N CA . 51634 1 160 . 1 . 1 55 55 ASN CB C 13 38.026 0.1 . . . . . . . 80 N CB . 51634 1 161 . 1 . 1 56 56 GLY H H 1 8.236 0.005 . . . . . . . 81 G HN . 51634 1 162 . 1 . 1 56 56 GLY CA C 13 44.879 0.1 . . . . . . . 81 G CA . 51634 1 163 . 1 . 1 56 56 GLY N N 15 107.893 0.05 . . . . . . . 81 G N . 51634 1 164 . 1 . 1 57 57 PRO CA C 13 62.288 0.1 . . . . . . . 82 P CA . 51634 1 165 . 1 . 1 57 57 PRO CB C 13 32.917 0.1 . . . . . . . 82 P CB . 51634 1 166 . 1 . 1 58 58 ARG H H 1 8.324 0.005 . . . . . . . 83 R HN . 51634 1 167 . 1 . 1 58 58 ARG CA C 13 55.439 0.1 . . . . . . . 83 R CA . 51634 1 168 . 1 . 1 58 58 ARG CB C 13 29.163 0.1 . . . . . . . 83 R CB . 51634 1 169 . 1 . 1 58 58 ARG N N 15 121.785 0.05 . . . . . . . 83 R N . 51634 1 170 . 1 . 1 59 59 LEU H H 1 8.319 0.005 . . . . . . . 84 L HN . 51634 1 171 . 1 . 1 59 59 LEU CA C 13 52.637 0.1 . . . . . . . 84 L CA . 51634 1 172 . 1 . 1 59 59 LEU CB C 13 47.876 0.1 . . . . . . . 84 L CB . 51634 1 173 . 1 . 1 59 59 LEU N N 15 125.811 0.05 . . . . . . . 84 L N . 51634 1 174 . 1 . 1 60 60 CYS H H 1 10.235 0.005 . . . . . . . 85 C HN . 51634 1 175 . 1 . 1 60 60 CYS CA C 13 57.921 0.1 . . . . . . . 85 C CA . 51634 1 176 . 1 . 1 60 60 CYS CB C 13 27.782 0.1 . . . . . . . 85 C CB . 51634 1 177 . 1 . 1 60 60 CYS N N 15 122.648 0.05 . . . . . . . 85 C N . 51634 1 178 . 1 . 1 61 61 LEU H H 1 7.113 0.005 . . . . . . . 86 L HN . 51634 1 179 . 1 . 1 61 61 LEU CA C 13 58.233 0.1 . . . . . . . 86 L CA . 51634 1 180 . 1 . 1 61 61 LEU CB C 13 40.585 0.1 . . . . . . . 86 L CB . 51634 1 181 . 1 . 1 61 61 LEU N N 15 116.021 0.05 . . . . . . . 86 L N . 51634 1 182 . 1 . 1 62 62 LEU H H 1 8.065 0.005 . . . . . . . 87 L HN . 51634 1 183 . 1 . 1 62 62 LEU CA C 13 58.273 0.1 . . . . . . . 87 L CA . 51634 1 184 . 1 . 1 62 62 LEU CB C 13 42.462 0.1 . . . . . . . 87 L CB . 51634 1 185 . 1 . 1 62 62 LEU N N 15 121.136 0.05 . . . . . . . 87 L N . 51634 1 186 . 1 . 1 63 63 CYS H H 1 9.547 0.005 . . . . . . . 88 C HN . 51634 1 187 . 1 . 1 63 63 CYS CA C 13 66.680 0.1 . . . . . . . 88 C CA . 51634 1 188 . 1 . 1 63 63 CYS CB C 13 29.894 0.1 . . . . . . . 88 C CB . 51634 1 189 . 1 . 1 63 63 CYS N N 15 126.066 0.05 . . . . . . . 88 C N . 51634 1 190 . 1 . 1 64 64 GLN H H 1 8.763 0.005 . . . . . . . 89 Q HN . 51634 1 191 . 1 . 1 64 64 GLN CA C 13 59.626 0.1 . . . . . . . 89 Q CA . 51634 1 192 . 1 . 1 64 64 GLN CB C 13 28.922 0.1 . . . . . . . 89 Q CB . 51634 1 193 . 1 . 1 64 64 GLN N N 15 119.849 0.05 . . . . . . . 89 Q N . 51634 1 194 . 1 . 1 65 65 ARG H H 1 7.909 0.005 . . . . . . . 90 R HN . 51634 1 195 . 1 . 1 65 65 ARG CA C 13 59.486 0.1 . . . . . . . 90 R CA . 51634 1 196 . 1 . 1 65 65 ARG CB C 13 29.669 0.1 . . . . . . . 90 R CB . 51634 1 197 . 1 . 1 65 65 ARG N N 15 121.234 0.05 . . . . . . . 90 R N . 51634 1 198 . 1 . 1 66 66 PHE H H 1 8.412 0.005 . . . . . . . 91 F HN . 51634 1 199 . 1 . 1 66 66 PHE CA C 13 62.605 0.1 . . . . . . . 91 F CA . 51634 1 200 . 1 . 1 66 66 PHE CB C 13 38.008 0.1 . . . . . . . 91 F CB . 51634 1 201 . 1 . 1 66 66 PHE N N 15 118.688 0.05 . . . . . . . 91 F N . 51634 1 202 . 1 . 1 67 67 ARG H H 1 8.571 0.005 . . . . . . . 92 R HN . 51634 1 203 . 1 . 1 67 67 ARG CA C 13 60.151 0.1 . . . . . . . 92 R CA . 51634 1 204 . 1 . 1 67 67 ARG CB C 13 29.387 0.1 . . . . . . . 92 R CB . 51634 1 205 . 1 . 1 67 67 ARG N N 15 122.466 0.05 . . . . . . . 92 R N . 51634 1 206 . 1 . 1 68 68 ALA H H 1 7.599 0.005 . . . . . . . 93 A HN . 51634 1 207 . 1 . 1 68 68 ALA CA C 13 54.324 0.1 . . . . . . . 93 A CA . 51634 1 208 . 1 . 1 68 68 ALA CB C 13 17.611 0.1 . . . . . . . 93 A CB . 51634 1 209 . 1 . 1 68 68 ALA N N 15 120.709 0.05 . . . . . . . 93 A N . 51634 1 210 . 1 . 1 69 69 THR H H 1 7.062 0.005 . . . . . . . 94 T HN . 51634 1 211 . 1 . 1 69 69 THR CA C 13 63.407 0.1 . . . . . . . 94 T CA . 51634 1 212 . 1 . 1 69 69 THR CB C 13 71.993 0.1 . . . . . . . 94 T CB . 51634 1 213 . 1 . 1 69 69 THR N N 15 107.100 0.05 . . . . . . . 94 T N . 51634 1 214 . 1 . 1 70 70 ALA H H 1 8.089 0.005 . . . . . . . 95 A HN . 51634 1 215 . 1 . 1 70 70 ALA CA C 13 53.703 0.1 . . . . . . . 95 A CA . 51634 1 216 . 1 . 1 70 70 ALA CB C 13 17.131 0.1 . . . . . . . 95 A CB . 51634 1 217 . 1 . 1 70 70 ALA N N 15 120.978 0.05 . . . . . . . 95 A N . 51634 1 218 . 1 . 1 71 71 PHE H H 1 8.421 0.005 . . . . . . . 96 F HN . 51634 1 219 . 1 . 1 71 71 PHE CA C 13 60.070 0.1 . . . . . . . 96 F CA . 51634 1 220 . 1 . 1 71 71 PHE CB C 13 35.422 0.1 . . . . . . . 96 F CB . 51634 1 221 . 1 . 1 71 71 PHE N N 15 112.209 0.05 . . . . . . . 96 F N . 51634 1 222 . 1 . 1 72 72 GLN H H 1 6.894 0.005 . . . . . . . 97 Q HN . 51634 1 223 . 1 . 1 72 72 GLN CA C 13 54.862 0.1 . . . . . . . 97 Q CA . 51634 1 224 . 1 . 1 72 72 GLN CB C 13 29.302 0.1 . . . . . . . 97 Q CB . 51634 1 225 . 1 . 1 72 72 GLN N N 15 115.693 0.05 . . . . . . . 97 Q N . 51634 1 226 . 1 . 1 73 73 ARG H H 1 9.396 0.005 . . . . . . . 98 R HN . 51634 1 227 . 1 . 1 73 73 ARG CA C 13 61.348 0.1 . . . . . . . 98 R CA . 51634 1 228 . 1 . 1 73 73 ARG CB C 13 30.165 0.1 . . . . . . . 98 R CB . 51634 1 229 . 1 . 1 73 73 ARG N N 15 128.798 0.05 . . . . . . . 98 R N . 51634 1 230 . 1 . 1 74 74 GLU H H 1 9.386 0.005 . . . . . . . 99 E HN . 51634 1 231 . 1 . 1 74 74 GLU CA C 13 59.913 0.1 . . . . . . . 99 E CA . 51634 1 232 . 1 . 1 74 74 GLU CB C 13 28.818 0.1 . . . . . . . 99 E CB . 51634 1 233 . 1 . 1 74 74 GLU N N 15 115.449 0.05 . . . . . . . 99 E N . 51634 1 234 . 1 . 1 75 75 GLU H H 1 6.953 0.005 . . . . . . . 100 E HN . 51634 1 235 . 1 . 1 75 75 GLU CA C 13 57.533 0.1 . . . . . . . 100 E CA . 51634 1 236 . 1 . 1 75 75 GLU CB C 13 29.788 0.1 . . . . . . . 100 E CB . 51634 1 237 . 1 . 1 75 75 GLU N N 15 115.109 0.05 . . . . . . . 100 E N . 51634 1 238 . 1 . 1 76 76 LEU H H 1 8.157 0.005 . . . . . . . 101 L HN . 51634 1 239 . 1 . 1 76 76 LEU CA C 13 57.752 0.1 . . . . . . . 101 L CA . 51634 1 240 . 1 . 1 76 76 LEU CB C 13 42.731 0.1 . . . . . . . 101 L CB . 51634 1 241 . 1 . 1 76 76 LEU N N 15 121.595 0.05 . . . . . . . 101 L N . 51634 1 242 . 1 . 1 77 77 MET H H 1 7.938 0.005 . . . . . . . 102 M HN . 51634 1 243 . 1 . 1 77 77 MET CA C 13 55.472 0.1 . . . . . . . 102 M CA . 51634 1 244 . 1 . 1 77 77 MET CB C 13 30.806 0.1 . . . . . . . 102 M CB . 51634 1 245 . 1 . 1 77 77 MET N N 15 113.495 0.05 . . . . . . . 102 M N . 51634 1 246 . 1 . 1 78 78 LYS H H 1 7.048 0.005 . . . . . . . 103 K HN . 51634 1 247 . 1 . 1 78 78 LYS CA C 13 56.880 0.1 . . . . . . . 103 K CA . 51634 1 248 . 1 . 1 78 78 LYS CB C 13 33.067 0.1 . . . . . . . 103 K CB . 51634 1 249 . 1 . 1 78 78 LYS N N 15 116.815 0.05 . . . . . . . 103 K N . 51634 1 250 . 1 . 1 79 79 MET H H 1 7.322 0.005 . . . . . . . 104 M HN . 51634 1 251 . 1 . 1 79 79 MET CA C 13 55.471 0.1 . . . . . . . 104 M CA . 51634 1 252 . 1 . 1 79 79 MET CB C 13 33.147 0.1 . . . . . . . 104 M CB . 51634 1 253 . 1 . 1 79 79 MET N N 15 118.827 0.05 . . . . . . . 104 M N . 51634 1 254 . 1 . 1 80 80 LYS H H 1 8.901 0.005 . . . . . . . 105 K HN . 51634 1 255 . 1 . 1 80 80 LYS CA C 13 55.910 0.1 . . . . . . . 105 K CA . 51634 1 256 . 1 . 1 80 80 LYS CB C 13 32.668 0.1 . . . . . . . 105 K CB . 51634 1 257 . 1 . 1 80 80 LYS N N 15 119.233 0.05 . . . . . . . 105 K N . 51634 1 258 . 1 . 1 81 81 VAL H H 1 8.792 0.005 . . . . . . . 106 V HN . 51634 1 259 . 1 . 1 81 81 VAL CA C 13 67.743 0.1 . . . . . . . 106 V CA . 51634 1 260 . 1 . 1 81 81 VAL CB C 13 31.258 0.1 . . . . . . . 106 V CB . 51634 1 261 . 1 . 1 81 81 VAL N N 15 122.921 0.05 . . . . . . . 106 V N . 51634 1 262 . 1 . 1 82 82 LYS H H 1 8.570 0.005 . . . . . . . 107 K HN . 51634 1 263 . 1 . 1 82 82 LYS CA C 13 59.681 0.1 . . . . . . . 107 K CA . 51634 1 264 . 1 . 1 82 82 LYS CB C 13 32.930 0.1 . . . . . . . 107 K CB . 51634 1 265 . 1 . 1 82 82 LYS N N 15 117.991 0.05 . . . . . . . 107 K N . 51634 1 266 . 1 . 1 83 83 ASP H H 1 6.711 0.005 . . . . . . . 108 D HN . 51634 1 267 . 1 . 1 83 83 ASP CA C 13 57.986 0.1 . . . . . . . 108 D CA . 51634 1 268 . 1 . 1 83 83 ASP CB C 13 40.798 0.1 . . . . . . . 108 D CB . 51634 1 269 . 1 . 1 83 83 ASP N N 15 116.335 0.05 . . . . . . . 108 D N . 51634 1 270 . 1 . 1 84 84 LEU H H 1 7.632 0.005 . . . . . . . 109 L HN . 51634 1 271 . 1 . 1 84 84 LEU CA C 13 58.866 0.1 . . . . . . . 109 L CA . 51634 1 272 . 1 . 1 84 84 LEU CB C 13 43.379 0.1 . . . . . . . 109 L CB . 51634 1 273 . 1 . 1 84 84 LEU N N 15 118.630 0.05 . . . . . . . 109 L N . 51634 1 274 . 1 . 1 85 85 ARG H H 1 8.680 0.005 . . . . . . . 110 R HN . 51634 1 275 . 1 . 1 85 85 ARG CA C 13 61.032 0.1 . . . . . . . 110 R CA . 51634 1 276 . 1 . 1 85 85 ARG CB C 13 29.596 0.1 . . . . . . . 110 R CB . 51634 1 277 . 1 . 1 85 85 ARG N N 15 116.979 0.05 . . . . . . . 110 R N . 51634 1 278 . 1 . 1 86 86 ASP H H 1 9.039 0.005 . . . . . . . 111 D HN . 51634 1 279 . 1 . 1 86 86 ASP CA C 13 57.599 0.1 . . . . . . . 111 D CA . 51634 1 280 . 1 . 1 86 86 ASP CB C 13 39.740 0.1 . . . . . . . 111 D CB . 51634 1 281 . 1 . 1 86 86 ASP N N 15 121.744 0.05 . . . . . . . 111 D N . 51634 1 282 . 1 . 1 87 87 TYR H H 1 8.495 0.005 . . . . . . . 112 Y HN . 51634 1 283 . 1 . 1 87 87 TYR CA C 13 62.224 0.1 . . . . . . . 112 Y CA . 51634 1 284 . 1 . 1 87 87 TYR CB C 13 39.233 0.1 . . . . . . . 112 Y CB . 51634 1 285 . 1 . 1 87 87 TYR N N 15 122.945 0.05 . . . . . . . 112 Y N . 51634 1 286 . 1 . 1 88 88 LEU H H 1 8.106 0.005 . . . . . . . 113 L HN . 51634 1 287 . 1 . 1 88 88 LEU CA C 13 58.871 0.1 . . . . . . . 113 L CA . 51634 1 288 . 1 . 1 88 88 LEU CB C 13 40.076 0.1 . . . . . . . 113 L CB . 51634 1 289 . 1 . 1 88 88 LEU N N 15 122.146 0.05 . . . . . . . 113 L N . 51634 1 290 . 1 . 1 89 89 SER H H 1 8.802 0.005 . . . . . . . 114 S HN . 51634 1 291 . 1 . 1 89 89 SER CA C 13 62.237 0.1 . . . . . . . 114 S CA . 51634 1 292 . 1 . 1 89 89 SER CB C 13 62.506 0.1 . . . . . . . 114 S CB . 51634 1 293 . 1 . 1 89 89 SER N N 15 117.420 0.05 . . . . . . . 114 S N . 51634 1 294 . 1 . 1 90 90 LEU H H 1 8.105 0.005 . . . . . . . 115 L HN . 51634 1 295 . 1 . 1 90 90 LEU CA C 13 57.966 0.1 . . . . . . . 115 L CA . 51634 1 296 . 1 . 1 90 90 LEU CB C 13 41.373 0.1 . . . . . . . 115 L CB . 51634 1 297 . 1 . 1 90 90 LEU N N 15 123.882 0.05 . . . . . . . 115 L N . 51634 1 298 . 1 . 1 91 91 HIS H H 1 7.227 0.005 . . . . . . . 116 H HN . 51634 1 299 . 1 . 1 91 91 HIS CA C 13 56.076 0.1 . . . . . . . 116 H CA . 51634 1 300 . 1 . 1 91 91 HIS CB C 13 27.812 0.1 . . . . . . . 116 H CB . 51634 1 301 . 1 . 1 91 91 HIS N N 15 113.272 0.05 . . . . . . . 116 H N . 51634 1 302 . 1 . 1 92 92 ASP H H 1 7.888 0.005 . . . . . . . 117 D HN . 51634 1 303 . 1 . 1 92 92 ASP CA C 13 55.904 0.1 . . . . . . . 117 D CA . 51634 1 304 . 1 . 1 92 92 ASP CB C 13 38.700 0.1 . . . . . . . 117 D CB . 51634 1 305 . 1 . 1 92 92 ASP N N 15 113.452 0.05 . . . . . . . 117 D N . 51634 1 306 . 1 . 1 93 93 ILE H H 1 8.057 0.005 . . . . . . . 118 I HN . 51634 1 307 . 1 . 1 93 93 ILE CA C 13 59.497 0.1 . . . . . . . 118 I CA . 51634 1 308 . 1 . 1 93 93 ILE CB C 13 38.216 0.1 . . . . . . . 118 I CB . 51634 1 309 . 1 . 1 93 93 ILE N N 15 120.581 0.05 . . . . . . . 118 I N . 51634 1 310 . 1 . 1 94 94 SER H H 1 8.562 0.005 . . . . . . . 119 S HN . 51634 1 311 . 1 . 1 94 94 SER CA C 13 58.286 0.1 . . . . . . . 119 S CA . 51634 1 312 . 1 . 1 94 94 SER CB C 13 63.546 0.1 . . . . . . . 119 S CB . 51634 1 313 . 1 . 1 94 94 SER N N 15 122.260 0.05 . . . . . . . 119 S N . 51634 1 314 . 1 . 1 95 95 THR H H 1 8.639 0.005 . . . . . . . 120 T HN . 51634 1 315 . 1 . 1 95 95 THR CA C 13 60.913 0.1 . . . . . . . 120 T CA . 51634 1 316 . 1 . 1 95 95 THR CB C 13 69.693 0.1 . . . . . . . 120 T CB . 51634 1 317 . 1 . 1 95 95 THR N N 15 114.196 0.05 . . . . . . . 120 T N . 51634 1 318 . 1 . 1 96 96 GLU H H 1 8.370 0.005 . . . . . . . 121 E HN . 51634 1 319 . 1 . 1 96 96 GLU CA C 13 59.207 0.1 . . . . . . . 121 E CA . 51634 1 320 . 1 . 1 96 96 GLU CB C 13 29.523 0.1 . . . . . . . 121 E CB . 51634 1 321 . 1 . 1 96 96 GLU N N 15 123.663 0.05 . . . . . . . 121 E N . 51634 1 322 . 1 . 1 97 97 MET H H 1 8.639 0.005 . . . . . . . 122 M HN . 51634 1 323 . 1 . 1 97 97 MET CA C 13 55.533 0.1 . . . . . . . 122 M CA . 51634 1 324 . 1 . 1 97 97 MET CB C 13 30.588 0.1 . . . . . . . 122 M CB . 51634 1 325 . 1 . 1 97 97 MET N N 15 115.250 0.05 . . . . . . . 122 M N . 51634 1 326 . 1 . 1 98 98 CYS H H 1 7.736 0.005 . . . . . . . 123 C HN . 51634 1 327 . 1 . 1 98 98 CYS CA C 13 59.155 0.1 . . . . . . . 123 C CA . 51634 1 328 . 1 . 1 98 98 CYS CB C 13 28.135 0.1 . . . . . . . 123 C CB . 51634 1 329 . 1 . 1 98 98 CYS N N 15 119.252 0.05 . . . . . . . 123 C N . 51634 1 330 . 1 . 1 99 99 ARG H H 1 9.065 0.005 . . . . . . . 124 R HN . 51634 1 331 . 1 . 1 99 99 ARG CA C 13 56.636 0.1 . . . . . . . 124 R CA . 51634 1 332 . 1 . 1 99 99 ARG CB C 13 32.171 0.1 . . . . . . . 124 R CB . 51634 1 333 . 1 . 1 99 99 ARG N N 15 124.548 0.05 . . . . . . . 124 R N . 51634 1 334 . 1 . 1 100 100 GLU H H 1 8.321 0.005 . . . . . . . 125 E HN . 51634 1 335 . 1 . 1 100 100 GLU CA C 13 54.519 0.1 . . . . . . . 125 E CA . 51634 1 336 . 1 . 1 100 100 GLU CB C 13 31.782 0.1 . . . . . . . 125 E CB . 51634 1 337 . 1 . 1 100 100 GLU N N 15 118.334 0.05 . . . . . . . 125 E N . 51634 1 338 . 1 . 1 101 101 LYS H H 1 9.148 0.005 . . . . . . . 126 K HN . 51634 1 339 . 1 . 1 101 101 LYS CA C 13 61.192 0.1 . . . . . . . 126 K CA . 51634 1 340 . 1 . 1 101 101 LYS CB C 13 32.190 0.1 . . . . . . . 126 K CB . 51634 1 341 . 1 . 1 101 101 LYS N N 15 124.550 0.05 . . . . . . . 126 K N . 51634 1 342 . 1 . 1 102 102 GLU H H 1 9.720 0.005 . . . . . . . 127 E HN . 51634 1 343 . 1 . 1 102 102 GLU CA C 13 60.903 0.1 . . . . . . . 127 E CA . 51634 1 344 . 1 . 1 102 102 GLU CB C 13 29.105 0.1 . . . . . . . 127 E CB . 51634 1 345 . 1 . 1 102 102 GLU N N 15 117.282 0.05 . . . . . . . 127 E N . 51634 1 346 . 1 . 1 103 103 GLU H H 1 7.173 0.005 . . . . . . . 128 E HN . 51634 1 347 . 1 . 1 103 103 GLU CA C 13 59.139 0.1 . . . . . . . 128 E CA . 51634 1 348 . 1 . 1 103 103 GLU CB C 13 29.766 0.1 . . . . . . . 128 E CB . 51634 1 349 . 1 . 1 103 103 GLU N N 15 115.988 0.05 . . . . . . . 128 E N . 51634 1 350 . 1 . 1 104 104 LEU H H 1 7.376 0.005 . . . . . . . 129 L HN . 51634 1 351 . 1 . 1 104 104 LEU CA C 13 57.677 0.1 . . . . . . . 129 L CA . 51634 1 352 . 1 . 1 104 104 LEU CB C 13 42.687 0.1 . . . . . . . 129 L CB . 51634 1 353 . 1 . 1 104 104 LEU N N 15 118.394 0.05 . . . . . . . 129 L N . 51634 1 354 . 1 . 1 105 105 VAL H H 1 8.307 0.005 . . . . . . . 130 V HN . 51634 1 355 . 1 . 1 105 105 VAL CA C 13 67.862 0.1 . . . . . . . 130 V CA . 51634 1 356 . 1 . 1 105 105 VAL CB C 13 31.425 0.1 . . . . . . . 130 V CB . 51634 1 357 . 1 . 1 105 105 VAL N N 15 119.194 0.05 . . . . . . . 130 V N . 51634 1 358 . 1 . 1 106 106 LEU H H 1 7.893 0.005 . . . . . . . 131 L HN . 51634 1 359 . 1 . 1 106 106 LEU CA C 13 58.489 0.1 . . . . . . . 131 L CA . 51634 1 360 . 1 . 1 106 106 LEU CB C 13 41.300 0.1 . . . . . . . 131 L CB . 51634 1 361 . 1 . 1 106 106 LEU N N 15 118.823 0.05 . . . . . . . 131 L N . 51634 1 362 . 1 . 1 107 107 LEU H H 1 7.511 0.005 . . . . . . . 132 L HN . 51634 1 363 . 1 . 1 107 107 LEU CA C 13 57.839 0.1 . . . . . . . 132 L CA . 51634 1 364 . 1 . 1 107 107 LEU CB C 13 42.773 0.1 . . . . . . . 132 L CB . 51634 1 365 . 1 . 1 107 107 LEU N N 15 119.691 0.05 . . . . . . . 132 L N . 51634 1 366 . 1 . 1 108 108 VAL H H 1 8.177 0.005 . . . . . . . 133 V HN . 51634 1 367 . 1 . 1 108 108 VAL CA C 13 67.467 0.1 . . . . . . . 133 V CA . 51634 1 368 . 1 . 1 108 108 VAL N N 15 120.805 0.05 . . . . . . . 133 V N . 51634 1 369 . 1 . 1 109 109 LEU H H 1 8.455 0.005 . . . . . . . 134 L HN . 51634 1 370 . 1 . 1 109 109 LEU CA C 13 57.851 0.1 . . . . . . . 134 L CA . 51634 1 371 . 1 . 1 109 109 LEU CB C 13 41.340 0.1 . . . . . . . 134 L CB . 51634 1 372 . 1 . 1 109 109 LEU N N 15 118.822 0.05 . . . . . . . 134 L N . 51634 1 373 . 1 . 1 110 110 GLY H H 1 7.849 0.005 . . . . . . . 135 G HN . 51634 1 374 . 1 . 1 110 110 GLY CA C 13 46.084 0.1 . . . . . . . 135 G CA . 51634 1 375 . 1 . 1 110 110 GLY N N 15 105.469 0.05 . . . . . . . 135 G N . 51634 1 376 . 1 . 1 111 111 GLN H H 1 7.582 0.005 . . . . . . . 136 Q HN . 51634 1 377 . 1 . 1 111 111 GLN CA C 13 54.063 0.1 . . . . . . . 136 Q CA . 51634 1 378 . 1 . 1 111 111 GLN CB C 13 28.857 0.1 . . . . . . . 136 Q CB . 51634 1 379 . 1 . 1 111 111 GLN N N 15 117.413 0.05 . . . . . . . 136 Q N . 51634 1 380 . 1 . 1 112 112 GLN H H 1 7.297 0.005 . . . . . . . 137 Q HN . 51634 1 381 . 1 . 1 112 112 GLN CA C 13 54.079 0.1 . . . . . . . 137 Q CA . 51634 1 382 . 1 . 1 112 112 GLN CB C 13 27.682 0.1 . . . . . . . 137 Q CB . 51634 1 383 . 1 . 1 112 112 GLN N N 15 119.488 0.05 . . . . . . . 137 Q N . 51634 1 384 . 1 . 1 113 113 PRO CA C 13 62.992 0.1 . . . . . . . 138 P CA . 51634 1 385 . 1 . 1 113 113 PRO CB C 13 31.992 0.1 . . . . . . . 138 P CB . 51634 1 386 . 1 . 1 114 114 VAL H H 1 8.216 0.005 . . . . . . . 139 V HN . 51634 1 387 . 1 . 1 114 114 VAL CA C 13 62.569 0.1 . . . . . . . 139 V CA . 51634 1 388 . 1 . 1 114 114 VAL CB C 13 32.093 0.1 . . . . . . . 139 V CB . 51634 1 389 . 1 . 1 114 114 VAL N N 15 120.862 0.05 . . . . . . . 139 V N . 51634 1 390 . 1 . 1 115 115 ILE H H 1 8.253 0.005 . . . . . . . 140 I HN . 51634 1 391 . 1 . 1 115 115 ILE CA C 13 60.821 0.1 . . . . . . . 140 I CA . 51634 1 392 . 1 . 1 115 115 ILE CB C 13 38.556 0.1 . . . . . . . 140 I CB . 51634 1 393 . 1 . 1 115 115 ILE N N 15 125.668 0.05 . . . . . . . 140 I N . 51634 1 394 . 1 . 1 116 116 SER H H 1 8.477 0.005 . . . . . . . 141 S HN . 51634 1 395 . 1 . 1 116 116 SER CA C 13 58.085 0.1 . . . . . . . 141 S CA . 51634 1 396 . 1 . 1 116 116 SER CB C 13 63.903 0.1 . . . . . . . 141 S CB . 51634 1 397 . 1 . 1 116 116 SER N N 15 120.712 0.05 . . . . . . . 141 S N . 51634 1 398 . 1 . 1 117 117 GLN H H 1 8.541 0.005 . . . . . . . 142 Q HN . 51634 1 399 . 1 . 1 117 117 GLN CA C 13 56.115 0.1 . . . . . . . 142 Q CA . 51634 1 400 . 1 . 1 117 117 GLN CB C 13 29.282 0.1 . . . . . . . 142 Q CB . 51634 1 401 . 1 . 1 117 117 GLN N N 15 122.984 0.05 . . . . . . . 142 Q N . 51634 1 402 . 1 . 1 118 118 GLU H H 1 8.470 0.005 . . . . . . . 143 E HN . 51634 1 403 . 1 . 1 118 118 GLU CA C 13 56.752 0.1 . . . . . . . 143 E CA . 51634 1 404 . 1 . 1 118 118 GLU CB C 13 30.103 0.1 . . . . . . . 143 E CB . 51634 1 405 . 1 . 1 118 118 GLU N N 15 121.303 0.05 . . . . . . . 143 E N . 51634 1 406 . 1 . 1 119 119 ASP H H 1 8.345 0.005 . . . . . . . 144 D HN . 51634 1 407 . 1 . 1 119 119 ASP CA C 13 54.483 0.1 . . . . . . . 144 D CA . 51634 1 408 . 1 . 1 119 119 ASP CB C 13 40.927 0.1 . . . . . . . 144 D CB . 51634 1 409 . 1 . 1 119 119 ASP N N 15 121.723 0.05 . . . . . . . 144 D N . 51634 1 410 . 1 . 1 120 120 ARG H H 1 7.768 0.005 . . . . . . . 145 R HN . 51634 1 411 . 1 . 1 120 120 ARG CA C 13 57.367 0.1 . . . . . . . 145 R CA . 51634 1 412 . 1 . 1 120 120 ARG CB C 13 31.380 0.1 . . . . . . . 145 R CB . 51634 1 413 . 1 . 1 120 120 ARG N N 15 125.940 0.05 . . . . . . . 145 R N . 51634 1 stop_ save_