data_52560 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52560 _Entry.Title ; BcX E78Q Y69A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-07-18 _Entry.Accession_date 2024-07-18 _Entry.Last_release_date 2024-07-18 _Entry.Original_release_date 2024-07-18 _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 'Chemical shift assignment of backbone amides of BcX E78Q Y69A' _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 Mahin Saberi . . . 0000-0001-6029-7983 52560 2 Marcellus Ubbink . . . 0000-0002-2615-6914 52560 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52560 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 52560 '15N chemical shifts' 175 52560 '1H chemical shifts' 175 52560 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 . . 2024-09-30 . original BMRB . 52560 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52559 'BcX E78Q W9A' 52560 BMRB 52566 'BcX E78Q' 52560 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52560 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39185686 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Bimodal substrate binding in the active site of the glycosidase BcX ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Mahin Saberi . . . . 52560 1 2 Aleksandra Chikunova . . . . 52560 1 3 Fredj 'Ben Bdira' . . . . 52560 1 4 Anneloes Cramer-Blok . . . . 52560 1 5 Monika Timmer . . . . 52560 1 6 Patrick Voskamp . . . . 52560 1 7 Marcellus Ubbink . . . . 52560 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Xylanase; Enzyme; Dynamic Interactions; NMR Spectroscopy' 52560 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52560 _Assembly.ID 1 _Assembly.Name 'BcX E78Q Y69A' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _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 'BcX E78Q Y69a' 1 $entity_1 . . yes native no no . . . 52560 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52560 _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 ; ASTDYWQNWTDGGGIVNAVN GSGGNYSVNWSNTGNFVVGK GWTTGSPFRTINYNAGVWAP NGNGYLTLAGWTRSPLIQYY VVDSWGTYRPTGTYKGTVKS DGGTYDIYTTTRYNAPSIDG DRTTFTQYWSVRQSKRPTGS NATITFTNHVNAWKSHGMNL GSNWAYQVMATEGYQSSGSS NVTVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 185 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'E78Q Y69A' _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 . ALA . 52560 1 2 . SER . 52560 1 3 . THR . 52560 1 4 . ASP . 52560 1 5 . TYR . 52560 1 6 . TRP . 52560 1 7 . GLN . 52560 1 8 . ASN . 52560 1 9 . TRP . 52560 1 10 . THR . 52560 1 11 . ASP . 52560 1 12 . GLY . 52560 1 13 . GLY . 52560 1 14 . GLY . 52560 1 15 . ILE . 52560 1 16 . VAL . 52560 1 17 . ASN . 52560 1 18 . ALA . 52560 1 19 . VAL . 52560 1 20 . ASN . 52560 1 21 . GLY . 52560 1 22 . SER . 52560 1 23 . GLY . 52560 1 24 . GLY . 52560 1 25 . ASN . 52560 1 26 . TYR . 52560 1 27 . SER . 52560 1 28 . VAL . 52560 1 29 . ASN . 52560 1 30 . TRP . 52560 1 31 . SER . 52560 1 32 . ASN . 52560 1 33 . THR . 52560 1 34 . GLY . 52560 1 35 . ASN . 52560 1 36 . PHE . 52560 1 37 . VAL . 52560 1 38 . VAL . 52560 1 39 . GLY . 52560 1 40 . LYS . 52560 1 41 . GLY . 52560 1 42 . TRP . 52560 1 43 . THR . 52560 1 44 . THR . 52560 1 45 . GLY . 52560 1 46 . SER . 52560 1 47 . PRO . 52560 1 48 . PHE . 52560 1 49 . ARG . 52560 1 50 . THR . 52560 1 51 . ILE . 52560 1 52 . ASN . 52560 1 53 . TYR . 52560 1 54 . ASN . 52560 1 55 . ALA . 52560 1 56 . GLY . 52560 1 57 . VAL . 52560 1 58 . TRP . 52560 1 59 . ALA . 52560 1 60 . PRO . 52560 1 61 . ASN . 52560 1 62 . GLY . 52560 1 63 . ASN . 52560 1 64 . GLY . 52560 1 65 . TYR . 52560 1 66 . LEU . 52560 1 67 . THR . 52560 1 68 . LEU . 52560 1 69 . ALA . 52560 1 70 . GLY . 52560 1 71 . TRP . 52560 1 72 . THR . 52560 1 73 . ARG . 52560 1 74 . SER . 52560 1 75 . PRO . 52560 1 76 . LEU . 52560 1 77 . ILE . 52560 1 78 . GLN . 52560 1 79 . TYR . 52560 1 80 . TYR . 52560 1 81 . VAL . 52560 1 82 . VAL . 52560 1 83 . ASP . 52560 1 84 . SER . 52560 1 85 . TRP . 52560 1 86 . GLY . 52560 1 87 . THR . 52560 1 88 . TYR . 52560 1 89 . ARG . 52560 1 90 . PRO . 52560 1 91 . THR . 52560 1 92 . GLY . 52560 1 93 . THR . 52560 1 94 . TYR . 52560 1 95 . LYS . 52560 1 96 . GLY . 52560 1 97 . THR . 52560 1 98 . VAL . 52560 1 99 . LYS . 52560 1 100 . SER . 52560 1 101 . ASP . 52560 1 102 . GLY . 52560 1 103 . GLY . 52560 1 104 . THR . 52560 1 105 . TYR . 52560 1 106 . ASP . 52560 1 107 . ILE . 52560 1 108 . TYR . 52560 1 109 . THR . 52560 1 110 . THR . 52560 1 111 . THR . 52560 1 112 . ARG . 52560 1 113 . TYR . 52560 1 114 . ASN . 52560 1 115 . ALA . 52560 1 116 . PRO . 52560 1 117 . SER . 52560 1 118 . ILE . 52560 1 119 . ASP . 52560 1 120 . GLY . 52560 1 121 . ASP . 52560 1 122 . ARG . 52560 1 123 . THR . 52560 1 124 . THR . 52560 1 125 . PHE . 52560 1 126 . THR . 52560 1 127 . GLN . 52560 1 128 . TYR . 52560 1 129 . TRP . 52560 1 130 . SER . 52560 1 131 . VAL . 52560 1 132 . ARG . 52560 1 133 . GLN . 52560 1 134 . SER . 52560 1 135 . LYS . 52560 1 136 . ARG . 52560 1 137 . PRO . 52560 1 138 . THR . 52560 1 139 . GLY . 52560 1 140 . SER . 52560 1 141 . ASN . 52560 1 142 . ALA . 52560 1 143 . THR . 52560 1 144 . ILE . 52560 1 145 . THR . 52560 1 146 . PHE . 52560 1 147 . THR . 52560 1 148 . ASN . 52560 1 149 . HIS . 52560 1 150 . VAL . 52560 1 151 . ASN . 52560 1 152 . ALA . 52560 1 153 . TRP . 52560 1 154 . LYS . 52560 1 155 . SER . 52560 1 156 . HIS . 52560 1 157 . GLY . 52560 1 158 . MET . 52560 1 159 . ASN . 52560 1 160 . LEU . 52560 1 161 . GLY . 52560 1 162 . SER . 52560 1 163 . ASN . 52560 1 164 . TRP . 52560 1 165 . ALA . 52560 1 166 . TYR . 52560 1 167 . GLN . 52560 1 168 . VAL . 52560 1 169 . MET . 52560 1 170 . ALA . 52560 1 171 . THR . 52560 1 172 . GLU . 52560 1 173 . GLY . 52560 1 174 . TYR . 52560 1 175 . GLN . 52560 1 176 . SER . 52560 1 177 . SER . 52560 1 178 . GLY . 52560 1 179 . SER . 52560 1 180 . SER . 52560 1 181 . ASN . 52560 1 182 . VAL . 52560 1 183 . THR . 52560 1 184 . VAL . 52560 1 185 . TRP . 52560 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 52560 1 . SER 2 2 52560 1 . THR 3 3 52560 1 . ASP 4 4 52560 1 . TYR 5 5 52560 1 . TRP 6 6 52560 1 . GLN 7 7 52560 1 . ASN 8 8 52560 1 . TRP 9 9 52560 1 . THR 10 10 52560 1 . ASP 11 11 52560 1 . GLY 12 12 52560 1 . GLY 13 13 52560 1 . GLY 14 14 52560 1 . ILE 15 15 52560 1 . VAL 16 16 52560 1 . ASN 17 17 52560 1 . ALA 18 18 52560 1 . VAL 19 19 52560 1 . ASN 20 20 52560 1 . GLY 21 21 52560 1 . SER 22 22 52560 1 . GLY 23 23 52560 1 . GLY 24 24 52560 1 . ASN 25 25 52560 1 . TYR 26 26 52560 1 . SER 27 27 52560 1 . VAL 28 28 52560 1 . ASN 29 29 52560 1 . TRP 30 30 52560 1 . SER 31 31 52560 1 . ASN 32 32 52560 1 . THR 33 33 52560 1 . GLY 34 34 52560 1 . ASN 35 35 52560 1 . PHE 36 36 52560 1 . VAL 37 37 52560 1 . VAL 38 38 52560 1 . GLY 39 39 52560 1 . LYS 40 40 52560 1 . GLY 41 41 52560 1 . TRP 42 42 52560 1 . THR 43 43 52560 1 . THR 44 44 52560 1 . GLY 45 45 52560 1 . SER 46 46 52560 1 . PRO 47 47 52560 1 . PHE 48 48 52560 1 . ARG 49 49 52560 1 . THR 50 50 52560 1 . ILE 51 51 52560 1 . ASN 52 52 52560 1 . TYR 53 53 52560 1 . ASN 54 54 52560 1 . ALA 55 55 52560 1 . GLY 56 56 52560 1 . VAL 57 57 52560 1 . TRP 58 58 52560 1 . ALA 59 59 52560 1 . PRO 60 60 52560 1 . ASN 61 61 52560 1 . GLY 62 62 52560 1 . ASN 63 63 52560 1 . GLY 64 64 52560 1 . TYR 65 65 52560 1 . LEU 66 66 52560 1 . THR 67 67 52560 1 . LEU 68 68 52560 1 . ALA 69 69 52560 1 . GLY 70 70 52560 1 . TRP 71 71 52560 1 . THR 72 72 52560 1 . ARG 73 73 52560 1 . SER 74 74 52560 1 . PRO 75 75 52560 1 . LEU 76 76 52560 1 . ILE 77 77 52560 1 . GLN 78 78 52560 1 . TYR 79 79 52560 1 . TYR 80 80 52560 1 . VAL 81 81 52560 1 . VAL 82 82 52560 1 . ASP 83 83 52560 1 . SER 84 84 52560 1 . TRP 85 85 52560 1 . GLY 86 86 52560 1 . THR 87 87 52560 1 . TYR 88 88 52560 1 . ARG 89 89 52560 1 . PRO 90 90 52560 1 . THR 91 91 52560 1 . GLY 92 92 52560 1 . THR 93 93 52560 1 . TYR 94 94 52560 1 . LYS 95 95 52560 1 . GLY 96 96 52560 1 . THR 97 97 52560 1 . VAL 98 98 52560 1 . LYS 99 99 52560 1 . SER 100 100 52560 1 . ASP 101 101 52560 1 . GLY 102 102 52560 1 . GLY 103 103 52560 1 . THR 104 104 52560 1 . TYR 105 105 52560 1 . ASP 106 106 52560 1 . ILE 107 107 52560 1 . TYR 108 108 52560 1 . THR 109 109 52560 1 . THR 110 110 52560 1 . THR 111 111 52560 1 . ARG 112 112 52560 1 . TYR 113 113 52560 1 . ASN 114 114 52560 1 . ALA 115 115 52560 1 . PRO 116 116 52560 1 . SER 117 117 52560 1 . ILE 118 118 52560 1 . ASP 119 119 52560 1 . GLY 120 120 52560 1 . ASP 121 121 52560 1 . ARG 122 122 52560 1 . THR 123 123 52560 1 . THR 124 124 52560 1 . PHE 125 125 52560 1 . THR 126 126 52560 1 . GLN 127 127 52560 1 . TYR 128 128 52560 1 . TRP 129 129 52560 1 . SER 130 130 52560 1 . VAL 131 131 52560 1 . ARG 132 132 52560 1 . GLN 133 133 52560 1 . SER 134 134 52560 1 . LYS 135 135 52560 1 . ARG 136 136 52560 1 . PRO 137 137 52560 1 . THR 138 138 52560 1 . GLY 139 139 52560 1 . SER 140 140 52560 1 . ASN 141 141 52560 1 . ALA 142 142 52560 1 . THR 143 143 52560 1 . ILE 144 144 52560 1 . THR 145 145 52560 1 . PHE 146 146 52560 1 . THR 147 147 52560 1 . ASN 148 148 52560 1 . HIS 149 149 52560 1 . VAL 150 150 52560 1 . ASN 151 151 52560 1 . ALA 152 152 52560 1 . TRP 153 153 52560 1 . LYS 154 154 52560 1 . SER 155 155 52560 1 . HIS 156 156 52560 1 . GLY 157 157 52560 1 . MET 158 158 52560 1 . ASN 159 159 52560 1 . LEU 160 160 52560 1 . GLY 161 161 52560 1 . SER 162 162 52560 1 . ASN 163 163 52560 1 . TRP 164 164 52560 1 . ALA 165 165 52560 1 . TYR 166 166 52560 1 . GLN 167 167 52560 1 . VAL 168 168 52560 1 . MET 169 169 52560 1 . ALA 170 170 52560 1 . THR 171 171 52560 1 . GLU 172 172 52560 1 . GLY 173 173 52560 1 . TYR 174 174 52560 1 . GLN 175 175 52560 1 . SER 176 176 52560 1 . SER 177 177 52560 1 . GLY 178 178 52560 1 . SER 179 179 52560 1 . SER 180 180 52560 1 . ASN 181 181 52560 1 . VAL 182 182 52560 1 . THR 183 183 52560 1 . VAL 184 184 52560 1 . TRP 185 185 52560 1 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 52560 _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 . 1397 organism . 'Bacillus circulans xylanase' 'Niallia circulans' . . Bacteria . Niallia circulans . . . . . . . . . . . BCX . 52560 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 52560 _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 BL21pLysS . . plasmid . . BL21pLysS . . . 52560 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52560 _Sample.ID 1 _Sample.Name '13C 15N BcX E78Q Y69A' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'buffer condition 25mM sodium acetate pH 5.8' _Sample.Aggregate_sample_number 1 _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 'BcX E78Q Y69A' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 800 . . uM . . . . 52560 1 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 52560 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 52560 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _Sample_condition_list.Details 'buffer condition 25mM sodium acetate pH 5.8' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . pH 52560 1 pressure 1 . atm 52560 1 temperature 293 . K 52560 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52560 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52560 1 processing . 52560 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52560 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52560 2 'peak picking' . 52560 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 52560 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII HD 850MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 52560 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52560 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 52560 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name HNCA _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 TSP 'methyl carbons' . . . . ppm 56.7729 external direct 1 . . . . . 52560 1 H 1 TSP 'methyl protons' . . . . ppm 4.8070 external direct 1 . . . . . 52560 1 N 15 TSP nitrogen . . . . ppm 121.1285 external direct 1 . . . . . 52560 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 52560 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BcX E78Q Y69A' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCA' . . . 52560 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 1 $software_1 . . 52560 1 2 $software_2 . . 52560 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 ALA CA C 13 52.545 0.000 . 1 . . . . . 1 ALA CA . 52560 1 2 . 1 . 1 2 2 SER H H 1 8.668 0.000 . 1 . . . . . 2 SER H . 52560 1 3 . 1 . 1 2 2 SER CA C 13 58.778 0.013 . 1 . . . . . 2 SER CA . 52560 1 4 . 1 . 1 2 2 SER N N 15 117.225 0.002 . 1 . . . . . 2 SER N . 52560 1 5 . 1 . 1 3 3 THR H H 1 7.953 0.000 . 1 . . . . . 3 THR H . 52560 1 6 . 1 . 1 3 3 THR CA C 13 62.173 0.004 . 1 . . . . . 3 THR CA . 52560 1 7 . 1 . 1 3 3 THR N N 15 111.809 0.001 . 1 . . . . . 3 THR N . 52560 1 8 . 1 . 1 4 4 ASP H H 1 7.907 0.000 . 1 . . . . . 4 ASP H . 52560 1 9 . 1 . 1 4 4 ASP CA C 13 53.305 0.014 . 1 . . . . . 4 ASP CA . 52560 1 10 . 1 . 1 4 4 ASP N N 15 119.211 0.001 . 1 . . . . . 4 ASP N . 52560 1 11 . 1 . 1 5 5 TYR H H 1 7.810 0.000 . 1 . . . . . 5 TYR H . 52560 1 12 . 1 . 1 5 5 TYR CA C 13 58.117 0.002 . 1 . . . . . 5 TYR CA . 52560 1 13 . 1 . 1 5 5 TYR N N 15 120.832 0.001 . 1 . . . . . 5 TYR N . 52560 1 14 . 1 . 1 6 6 TRP H H 1 7.332 0.000 . 1 . . . . . 6 TRP H . 52560 1 15 . 1 . 1 6 6 TRP CA C 13 54.104 0.002 . 1 . . . . . 6 TRP CA . 52560 1 16 . 1 . 1 6 6 TRP N N 15 131.814 0.006 . 1 . . . . . 6 TRP N . 52560 1 17 . 1 . 1 7 7 GLN H H 1 8.040 0.000 . 1 . . . . . 7 GLN H . 52560 1 18 . 1 . 1 7 7 GLN CA C 13 52.173 0.083 . 1 . . . . . 7 GLN CA . 52560 1 19 . 1 . 1 7 7 GLN N N 15 127.440 0.001 . 1 . . . . . 7 GLN N . 52560 1 20 . 1 . 1 8 8 ASN H H 1 7.881 0.001 . 1 . . . . . 8 ASN H . 52560 1 21 . 1 . 1 8 8 ASN CA C 13 52.333 0.029 . 1 . . . . . 8 ASN CA . 52560 1 22 . 1 . 1 8 8 ASN N N 15 123.564 0.000 . 1 . . . . . 8 ASN N . 52560 1 23 . 1 . 1 9 9 TRP H H 1 8.585 0.000 . 1 . . . . . 9 TRP H . 52560 1 24 . 1 . 1 9 9 TRP CA C 13 56.983 0.022 . 1 . . . . . 9 TRP CA . 52560 1 25 . 1 . 1 9 9 TRP N N 15 126.261 0.010 . 1 . . . . . 9 TRP N . 52560 1 26 . 1 . 1 10 10 THR H H 1 7.101 0.000 . 1 . . . . . 10 THR H . 52560 1 27 . 1 . 1 10 10 THR CA C 13 57.647 0.005 . 1 . . . . . 10 THR CA . 52560 1 28 . 1 . 1 10 10 THR N N 15 119.482 0.002 . 1 . . . . . 10 THR N . 52560 1 29 . 1 . 1 11 11 ASP H H 1 7.378 0.000 . 1 . . . . . 11 ASP H . 52560 1 30 . 1 . 1 11 11 ASP CA C 13 53.456 0.000 . 1 . . . . . 11 ASP CA . 52560 1 31 . 1 . 1 11 11 ASP N N 15 122.738 0.003 . 1 . . . . . 11 ASP N . 52560 1 32 . 1 . 1 12 12 GLY H H 1 8.406 0.000 . 1 . . . . . 12 GLY H . 52560 1 33 . 1 . 1 12 12 GLY CA C 13 44.547 0.001 . 1 . . . . . 12 GLY CA . 52560 1 34 . 1 . 1 12 12 GLY N N 15 108.981 0.006 . 1 . . . . . 12 GLY N . 52560 1 35 . 1 . 1 13 13 GLY H H 1 8.389 0.000 . 1 . . . . . 13 GLY H . 52560 1 36 . 1 . 1 13 13 GLY CA C 13 45.135 0.009 . 1 . . . . . 13 GLY CA . 52560 1 37 . 1 . 1 13 13 GLY N N 15 109.631 0.015 . 1 . . . . . 13 GLY N . 52560 1 38 . 1 . 1 14 14 GLY H H 1 8.469 0.000 . 1 . . . . . 14 GLY H . 52560 1 39 . 1 . 1 14 14 GLY CA C 13 46.386 0.004 . 1 . . . . . 14 GLY CA . 52560 1 40 . 1 . 1 14 14 GLY N N 15 113.772 0.002 . 1 . . . . . 14 GLY N . 52560 1 41 . 1 . 1 15 15 ILE H H 1 8.100 0.001 . 1 . . . . . 15 ILE H . 52560 1 42 . 1 . 1 15 15 ILE CA C 13 59.980 0.001 . 1 . . . . . 15 ILE CA . 52560 1 43 . 1 . 1 15 15 ILE N N 15 121.162 0.008 . 1 . . . . . 15 ILE N . 52560 1 44 . 1 . 1 16 16 VAL H H 1 8.447 0.000 . 1 . . . . . 16 VAL H . 52560 1 45 . 1 . 1 16 16 VAL CA C 13 62.216 0.011 . 1 . . . . . 16 VAL CA . 52560 1 46 . 1 . 1 16 16 VAL N N 15 127.161 0.003 . 1 . . . . . 16 VAL N . 52560 1 47 . 1 . 1 17 17 ASN H H 1 8.654 0.000 . 1 . . . . . 17 ASN H . 52560 1 48 . 1 . 1 17 17 ASN CA C 13 51.862 0.000 . 1 . . . . . 17 ASN CA . 52560 1 49 . 1 . 1 17 17 ASN N N 15 126.095 0.005 . 1 . . . . . 17 ASN N . 52560 1 50 . 1 . 1 18 18 ALA H H 1 8.777 0.000 . 1 . . . . . 18 ALA H . 52560 1 51 . 1 . 1 18 18 ALA CA C 13 50.612 0.006 . 1 . . . . . 18 ALA CA . 52560 1 52 . 1 . 1 18 18 ALA N N 15 130.104 0.004 . 1 . . . . . 18 ALA N . 52560 1 53 . 1 . 1 19 19 VAL H H 1 9.316 0.000 . 1 . . . . . 19 VAL H . 52560 1 54 . 1 . 1 19 19 VAL CA C 13 62.045 0.005 . 1 . . . . . 19 VAL CA . 52560 1 55 . 1 . 1 19 19 VAL N N 15 124.668 0.014 . 1 . . . . . 19 VAL N . 52560 1 56 . 1 . 1 20 20 ASN H H 1 7.077 0.000 . 1 . . . . . 20 ASN H . 52560 1 57 . 1 . 1 20 20 ASN CA C 13 51.481 0.000 . 1 . . . . . 20 ASN CA . 52560 1 58 . 1 . 1 20 20 ASN N N 15 113.084 0.000 . 1 . . . . . 20 ASN N . 52560 1 59 . 1 . 1 21 21 GLY H H 1 7.121 0.000 . 1 . . . . . 21 GLY H . 52560 1 60 . 1 . 1 21 21 GLY CA C 13 44.031 0.001 . 1 . . . . . 21 GLY CA . 52560 1 61 . 1 . 1 21 21 GLY N N 15 113.195 0.004 . 1 . . . . . 21 GLY N . 52560 1 62 . 1 . 1 22 22 SER H H 1 8.268 0.000 . 1 . . . . . 22 SER H . 52560 1 63 . 1 . 1 22 22 SER CA C 13 58.502 0.000 . 1 . . . . . 22 SER CA . 52560 1 64 . 1 . 1 22 22 SER N N 15 112.887 0.001 . 1 . . . . . 22 SER N . 52560 1 65 . 1 . 1 23 23 GLY H H 1 8.872 0.000 . 1 . . . . . 23 GLY H . 52560 1 66 . 1 . 1 23 23 GLY CA C 13 47.339 0.006 . 1 . . . . . 23 GLY CA . 52560 1 67 . 1 . 1 23 23 GLY N N 15 113.721 0.012 . 1 . . . . . 23 GLY N . 52560 1 68 . 1 . 1 24 24 GLY H H 1 9.200 0.000 . 1 . . . . . 24 GLY H . 52560 1 69 . 1 . 1 24 24 GLY CA C 13 45.906 0.001 . 1 . . . . . 24 GLY CA . 52560 1 70 . 1 . 1 24 24 GLY N N 15 116.043 0.003 . 1 . . . . . 24 GLY N . 52560 1 71 . 1 . 1 25 25 ASN H H 1 8.079 0.000 . 1 . . . . . 25 ASN H . 52560 1 72 . 1 . 1 25 25 ASN CA C 13 54.161 0.005 . 1 . . . . . 25 ASN CA . 52560 1 73 . 1 . 1 25 25 ASN N N 15 118.837 0.016 . 1 . . . . . 25 ASN N . 52560 1 74 . 1 . 1 26 26 TYR H H 1 9.633 0.000 . 1 . . . . . 26 TYR H . 52560 1 75 . 1 . 1 26 26 TYR CA C 13 57.437 0.012 . 1 . . . . . 26 TYR CA . 52560 1 76 . 1 . 1 26 26 TYR N N 15 124.764 0.002 . 1 . . . . . 26 TYR N . 52560 1 77 . 1 . 1 27 27 SER H H 1 8.663 0.000 . 1 . . . . . 27 SER H . 52560 1 78 . 1 . 1 27 27 SER CA C 13 56.422 0.011 . 1 . . . . . 27 SER CA . 52560 1 79 . 1 . 1 27 27 SER N N 15 111.423 0.005 . 1 . . . . . 27 SER N . 52560 1 80 . 1 . 1 28 28 VAL H H 1 9.062 0.000 . 1 . . . . . 28 VAL H . 52560 1 81 . 1 . 1 28 28 VAL CA C 13 60.922 0.005 . 1 . . . . . 28 VAL CA . 52560 1 82 . 1 . 1 28 28 VAL N N 15 118.587 0.006 . 1 . . . . . 28 VAL N . 52560 1 83 . 1 . 1 29 29 ASN H H 1 8.384 0.000 . 1 . . . . . 29 ASN H . 52560 1 84 . 1 . 1 29 29 ASN CA C 13 53.025 0.005 . 1 . . . . . 29 ASN CA . 52560 1 85 . 1 . 1 29 29 ASN N N 15 126.060 0.003 . 1 . . . . . 29 ASN N . 52560 1 86 . 1 . 1 30 30 TRP H H 1 9.297 0.000 . 1 . . . . . 30 TRP H . 52560 1 87 . 1 . 1 30 30 TRP CA C 13 55.362 0.002 . 1 . . . . . 30 TRP CA . 52560 1 88 . 1 . 1 30 30 TRP N N 15 125.315 0.009 . 1 . . . . . 30 TRP N . 52560 1 89 . 1 . 1 31 31 SER H H 1 9.171 0.000 . 1 . . . . . 31 SER H . 52560 1 90 . 1 . 1 31 31 SER CA C 13 57.268 0.010 . 1 . . . . . 31 SER CA . 52560 1 91 . 1 . 1 31 31 SER N N 15 116.305 0.006 . 1 . . . . . 31 SER N . 52560 1 92 . 1 . 1 32 32 ASN H H 1 8.217 0.002 . 1 . . . . . 32 ASN H . 52560 1 93 . 1 . 1 32 32 ASN CA C 13 53.979 0.022 . 1 . . . . . 32 ASN CA . 52560 1 94 . 1 . 1 32 32 ASN N N 15 125.668 0.011 . 1 . . . . . 32 ASN N . 52560 1 95 . 1 . 1 33 33 THR H H 1 8.149 0.001 . 1 . . . . . 33 THR H . 52560 1 96 . 1 . 1 33 33 THR CA C 13 62.989 0.001 . 1 . . . . . 33 THR CA . 52560 1 97 . 1 . 1 33 33 THR N N 15 106.136 0.016 . 1 . . . . . 33 THR N . 52560 1 98 . 1 . 1 34 34 GLY H H 1 7.516 0.001 . 1 . . . . . 34 GLY H . 52560 1 99 . 1 . 1 34 34 GLY CA C 13 46.363 0.000 . 1 . . . . . 34 GLY CA . 52560 1 100 . 1 . 1 34 34 GLY N N 15 105.669 0.003 . 1 . . . . . 34 GLY N . 52560 1 101 . 1 . 1 35 35 ASN H H 1 9.801 0.000 . 1 . . . . . 35 ASN H . 52560 1 102 . 1 . 1 35 35 ASN CA C 13 52.159 0.006 . 1 . . . . . 35 ASN CA . 52560 1 103 . 1 . 1 35 35 ASN N N 15 128.622 0.011 . 1 . . . . . 35 ASN N . 52560 1 104 . 1 . 1 36 36 PHE H H 1 7.713 0.000 . 1 . . . . . 36 PHE H . 52560 1 105 . 1 . 1 36 36 PHE CA C 13 56.927 0.003 . 1 . . . . . 36 PHE CA . 52560 1 106 . 1 . 1 36 36 PHE N N 15 119.812 0.004 . 1 . . . . . 36 PHE N . 52560 1 107 . 1 . 1 37 37 VAL H H 1 9.138 0.000 . 1 . . . . . 37 VAL H . 52560 1 108 . 1 . 1 37 37 VAL CA C 13 62.404 0.001 . 1 . . . . . 37 VAL CA . 52560 1 109 . 1 . 1 37 37 VAL N N 15 119.493 0.004 . 1 . . . . . 37 VAL N . 52560 1 110 . 1 . 1 38 38 VAL H H 1 8.551 0.002 . 1 . . . . . 38 VAL H . 52560 1 111 . 1 . 1 38 38 VAL CA C 13 58.405 0.006 . 1 . . . . . 38 VAL CA . 52560 1 112 . 1 . 1 38 38 VAL N N 15 127.018 0.014 . 1 . . . . . 38 VAL N . 52560 1 113 . 1 . 1 39 39 GLY H H 1 8.296 0.000 . 1 . . . . . 39 GLY H . 52560 1 114 . 1 . 1 39 39 GLY CA C 13 45.557 0.002 . 1 . . . . . 39 GLY CA . 52560 1 115 . 1 . 1 39 39 GLY N N 15 108.699 0.006 . 1 . . . . . 39 GLY N . 52560 1 116 . 1 . 1 40 40 LYS H H 1 6.363 0.000 . 1 . . . . . 40 LYS H . 52560 1 117 . 1 . 1 40 40 LYS CA C 13 54.457 0.001 . 1 . . . . . 40 LYS CA . 52560 1 118 . 1 . 1 40 40 LYS N N 15 115.420 0.008 . 1 . . . . . 40 LYS N . 52560 1 119 . 1 . 1 41 41 GLY H H 1 7.888 0.000 . 1 . . . . . 41 GLY H . 52560 1 120 . 1 . 1 41 41 GLY CA C 13 47.228 0.001 . 1 . . . . . 41 GLY CA . 52560 1 121 . 1 . 1 41 41 GLY N N 15 108.145 0.007 . 1 . . . . . 41 GLY N . 52560 1 122 . 1 . 1 42 42 TRP H H 1 9.565 0.000 . 1 . . . . . 42 TRP H . 52560 1 123 . 1 . 1 42 42 TRP CA C 13 59.435 0.004 . 1 . . . . . 42 TRP CA . 52560 1 124 . 1 . 1 42 42 TRP N N 15 129.934 0.010 . 1 . . . . . 42 TRP N . 52560 1 125 . 1 . 1 43 43 THR H H 1 10.087 0.000 . 1 . . . . . 43 THR H . 52560 1 126 . 1 . 1 43 43 THR CA C 13 66.119 0.008 . 1 . . . . . 43 THR CA . 52560 1 127 . 1 . 1 43 43 THR N N 15 123.793 0.000 . 1 . . . . . 43 THR N . 52560 1 128 . 1 . 1 44 44 THR H H 1 7.972 0.000 . 1 . . . . . 44 THR H . 52560 1 129 . 1 . 1 44 44 THR CA C 13 60.727 0.004 . 1 . . . . . 44 THR CA . 52560 1 130 . 1 . 1 44 44 THR N N 15 114.627 0.003 . 1 . . . . . 44 THR N . 52560 1 131 . 1 . 1 45 45 GLY H H 1 8.923 0.000 . 1 . . . . . 45 GLY H . 52560 1 132 . 1 . 1 45 45 GLY CA C 13 45.605 0.006 . 1 . . . . . 45 GLY CA . 52560 1 133 . 1 . 1 45 45 GLY N N 15 113.162 0.001 . 1 . . . . . 45 GLY N . 52560 1 134 . 1 . 1 46 46 SER H H 1 6.785 0.000 . 1 . . . . . 46 SER H . 52560 1 135 . 1 . 1 46 46 SER CA C 13 52.126 0.000 . 1 . . . . . 46 SER CA . 52560 1 136 . 1 . 1 46 46 SER N N 15 109.177 0.001 . 1 . . . . . 46 SER N . 52560 1 137 . 1 . 1 47 47 PRO CA C 13 62.703 0.000 . 1 . . . . . 47 PRO CA . 52560 1 138 . 1 . 1 48 48 PHE H H 1 7.147 0.001 . 1 . . . . . 48 PHE H . 52560 1 139 . 1 . 1 48 48 PHE CA C 13 55.391 0.002 . 1 . . . . . 48 PHE CA . 52560 1 140 . 1 . 1 48 48 PHE N N 15 114.156 0.001 . 1 . . . . . 48 PHE N . 52560 1 141 . 1 . 1 49 49 ARG H H 1 6.454 0.000 . 1 . . . . . 49 ARG H . 52560 1 142 . 1 . 1 49 49 ARG CA C 13 56.657 0.003 . 1 . . . . . 49 ARG CA . 52560 1 143 . 1 . 1 49 49 ARG N N 15 121.418 0.002 . 1 . . . . . 49 ARG N . 52560 1 144 . 1 . 1 50 50 THR H H 1 8.502 0.000 . 1 . . . . . 50 THR H . 52560 1 145 . 1 . 1 50 50 THR CA C 13 62.518 0.068 . 1 . . . . . 50 THR CA . 52560 1 146 . 1 . 1 50 50 THR N N 15 124.037 0.005 . 1 . . . . . 50 THR N . 52560 1 147 . 1 . 1 51 51 ILE H H 1 8.625 0.000 . 1 . . . . . 51 ILE H . 52560 1 148 . 1 . 1 51 51 ILE CA C 13 62.739 0.044 . 1 . . . . . 51 ILE CA . 52560 1 149 . 1 . 1 51 51 ILE N N 15 128.883 0.082 . 1 . . . . . 51 ILE N . 52560 1 150 . 1 . 1 52 52 ASN H H 1 8.533 0.000 . 1 . . . . . 52 ASN H . 52560 1 151 . 1 . 1 52 52 ASN CA C 13 50.896 0.002 . 1 . . . . . 52 ASN CA . 52560 1 152 . 1 . 1 52 52 ASN N N 15 125.906 0.003 . 1 . . . . . 52 ASN N . 52560 1 153 . 1 . 1 53 53 TYR H H 1 8.534 0.000 . 1 . . . . . 53 TYR H . 52560 1 154 . 1 . 1 53 53 TYR CA C 13 56.654 0.006 . 1 . . . . . 53 TYR CA . 52560 1 155 . 1 . 1 53 53 TYR N N 15 115.399 0.001 . 1 . . . . . 53 TYR N . 52560 1 156 . 1 . 1 54 54 ASN H H 1 8.846 0.000 . 1 . . . . . 54 ASN H . 52560 1 157 . 1 . 1 54 54 ASN CA C 13 52.909 0.010 . 1 . . . . . 54 ASN CA . 52560 1 158 . 1 . 1 54 54 ASN N N 15 116.473 0.001 . 1 . . . . . 54 ASN N . 52560 1 159 . 1 . 1 55 55 ALA H H 1 9.557 0.000 . 1 . . . . . 55 ALA H . 52560 1 160 . 1 . 1 55 55 ALA CA C 13 50.039 0.001 . 1 . . . . . 55 ALA CA . 52560 1 161 . 1 . 1 55 55 ALA N N 15 132.312 0.005 . 1 . . . . . 55 ALA N . 52560 1 162 . 1 . 1 56 56 GLY H H 1 8.221 0.000 . 1 . . . . . 56 GLY H . 52560 1 163 . 1 . 1 56 56 GLY CA C 13 46.830 0.001 . 1 . . . . . 56 GLY CA . 52560 1 164 . 1 . 1 56 56 GLY N N 15 116.252 0.004 . 1 . . . . . 56 GLY N . 52560 1 165 . 1 . 1 57 57 VAL H H 1 8.146 0.000 . 1 . . . . . 57 VAL H . 52560 1 166 . 1 . 1 57 57 VAL CA C 13 62.354 0.000 . 1 . . . . . 57 VAL CA . 52560 1 167 . 1 . 1 57 57 VAL N N 15 117.478 0.016 . 1 . . . . . 57 VAL N . 52560 1 168 . 1 . 1 58 58 TRP H H 1 8.981 0.000 . 1 . . . . . 58 TRP H . 52560 1 169 . 1 . 1 58 58 TRP CA C 13 56.002 0.008 . 1 . . . . . 58 TRP CA . 52560 1 170 . 1 . 1 58 58 TRP N N 15 127.660 0.001 . 1 . . . . . 58 TRP N . 52560 1 171 . 1 . 1 59 59 ALA H H 1 7.941 0.000 . 1 . . . . . 59 ALA H . 52560 1 172 . 1 . 1 59 59 ALA CA C 13 49.558 0.000 . 1 . . . . . 59 ALA CA . 52560 1 173 . 1 . 1 59 59 ALA N N 15 128.013 0.005 . 1 . . . . . 59 ALA N . 52560 1 174 . 1 . 1 60 60 PRO CA C 13 63.538 0.000 . 1 . . . . . 60 PRO CA . 52560 1 175 . 1 . 1 61 61 ASN H H 1 9.243 0.001 . 1 . . . . . 61 ASN H . 52560 1 176 . 1 . 1 61 61 ASN CA C 13 51.613 0.006 . 1 . . . . . 61 ASN CA . 52560 1 177 . 1 . 1 61 61 ASN N N 15 124.997 0.006 . 1 . . . . . 61 ASN N . 52560 1 178 . 1 . 1 62 62 GLY H H 1 8.151 0.000 . 1 . . . . . 62 GLY H . 52560 1 179 . 1 . 1 62 62 GLY CA C 13 44.237 0.002 . 1 . . . . . 62 GLY CA . 52560 1 180 . 1 . 1 62 62 GLY N N 15 109.532 0.006 . 1 . . . . . 62 GLY N . 52560 1 181 . 1 . 1 63 63 ASN H H 1 8.861 0.000 . 1 . . . . . 63 ASN H . 52560 1 182 . 1 . 1 63 63 ASN CA C 13 53.546 0.008 . 1 . . . . . 63 ASN CA . 52560 1 183 . 1 . 1 63 63 ASN N N 15 123.111 0.005 . 1 . . . . . 63 ASN N . 52560 1 184 . 1 . 1 64 64 GLY H H 1 7.937 0.000 . 1 . . . . . 64 GLY H . 52560 1 185 . 1 . 1 64 64 GLY CA C 13 45.912 0.002 . 1 . . . . . 64 GLY CA . 52560 1 186 . 1 . 1 64 64 GLY N N 15 117.530 0.003 . 1 . . . . . 64 GLY N . 52560 1 187 . 1 . 1 65 65 TYR H H 1 9.831 0.000 . 1 . . . . . 65 TYR H . 52560 1 188 . 1 . 1 65 65 TYR CA C 13 53.889 0.055 . 1 . . . . . 65 TYR CA . 52560 1 189 . 1 . 1 65 65 TYR N N 15 118.558 0.006 . 1 . . . . . 65 TYR N . 52560 1 190 . 1 . 1 66 66 LEU H H 1 7.872 0.001 . 1 . . . . . 66 LEU H . 52560 1 191 . 1 . 1 66 66 LEU CA C 13 53.793 0.011 . 1 . . . . . 66 LEU CA . 52560 1 192 . 1 . 1 66 66 LEU N N 15 126.258 0.072 . 1 . . . . . 66 LEU N . 52560 1 193 . 1 . 1 67 67 THR H H 1 8.829 0.000 . 1 . . . . . 67 THR H . 52560 1 194 . 1 . 1 67 67 THR CA C 13 57.775 0.004 . 1 . . . . . 67 THR CA . 52560 1 195 . 1 . 1 67 67 THR N N 15 120.743 0.003 . 1 . . . . . 67 THR N . 52560 1 196 . 1 . 1 68 68 LEU H H 1 9.155 0.000 . 1 . . . . . 68 LEU H . 52560 1 197 . 1 . 1 68 68 LEU CA C 13 55.421 0.010 . 1 . . . . . 68 LEU CA . 52560 1 198 . 1 . 1 68 68 LEU N N 15 132.885 0.007 . 1 . . . . . 68 LEU N . 52560 1 199 . 1 . 1 69 69 ALA H H 1 9.681 0.000 . 1 . . . . . 69 ALA H . 52560 1 200 . 1 . 1 69 69 ALA CA C 13 50.552 0.002 . 1 . . . . . 69 ALA CA . 52560 1 201 . 1 . 1 69 69 ALA N N 15 133.811 0.002 . 1 . . . . . 69 ALA N . 52560 1 202 . 1 . 1 70 70 GLY H H 1 6.838 0.000 . 1 . . . . . 70 GLY H . 52560 1 203 . 1 . 1 70 70 GLY CA C 13 45.769 0.001 . 1 . . . . . 70 GLY CA . 52560 1 204 . 1 . 1 70 70 GLY N N 15 112.688 0.000 . 1 . . . . . 70 GLY N . 52560 1 205 . 1 . 1 71 71 TRP H H 1 6.135 0.000 . 1 . . . . . 71 TRP H . 52560 1 206 . 1 . 1 71 71 TRP CA C 13 55.132 0.001 . 1 . . . . . 71 TRP CA . 52560 1 207 . 1 . 1 71 71 TRP N N 15 112.033 0.009 . 1 . . . . . 71 TRP N . 52560 1 208 . 1 . 1 72 72 THR H H 1 9.152 0.000 . 1 . . . . . 72 THR H . 52560 1 209 . 1 . 1 72 72 THR CA C 13 60.627 0.000 . 1 . . . . . 72 THR CA . 52560 1 210 . 1 . 1 72 72 THR N N 15 112.987 0.005 . 1 . . . . . 72 THR N . 52560 1 211 . 1 . 1 73 73 ARG H H 1 8.837 0.000 . 1 . . . . . 73 ARG H . 52560 1 212 . 1 . 1 73 73 ARG CA C 13 55.343 0.015 . 1 . . . . . 73 ARG CA . 52560 1 213 . 1 . 1 73 73 ARG N N 15 116.525 0.007 . 1 . . . . . 73 ARG N . 52560 1 214 . 1 . 1 74 74 SER H H 1 8.603 0.000 . 1 . . . . . 74 SER H . 52560 1 215 . 1 . 1 74 74 SER CA C 13 57.555 0.000 . 1 . . . . . 74 SER CA . 52560 1 216 . 1 . 1 74 74 SER N N 15 110.372 0.001 . 1 . . . . . 74 SER N . 52560 1 217 . 1 . 1 75 75 PRO CA C 13 62.829 0.000 . 1 . . . . . 75 PRO CA . 52560 1 218 . 1 . 1 76 76 LEU H H 1 7.732 0.000 . 1 . . . . . 76 LEU H . 52560 1 219 . 1 . 1 76 76 LEU CA C 13 54.813 0.014 . 1 . . . . . 76 LEU CA . 52560 1 220 . 1 . 1 76 76 LEU N N 15 119.058 0.005 . 1 . . . . . 76 LEU N . 52560 1 221 . 1 . 1 77 77 ILE H H 1 8.087 0.000 . 1 . . . . . 77 ILE H . 52560 1 222 . 1 . 1 77 77 ILE CA C 13 59.126 0.005 . 1 . . . . . 77 ILE CA . 52560 1 223 . 1 . 1 77 77 ILE N N 15 130.411 0.003 . 1 . . . . . 77 ILE N . 52560 1 224 . 1 . 1 78 78 GLN H H 1 7.495 0.000 . 1 . . . . . 78 GLN H . 52560 1 225 . 1 . 1 78 78 GLN CA C 13 52.337 0.006 . 1 . . . . . 78 GLN CA . 52560 1 226 . 1 . 1 78 78 GLN N N 15 126.339 0.006 . 1 . . . . . 78 GLN N . 52560 1 227 . 1 . 1 79 79 TYR H H 1 7.602 0.000 . 1 . . . . . 79 TYR H . 52560 1 228 . 1 . 1 79 79 TYR CA C 13 53.785 0.005 . 1 . . . . . 79 TYR CA . 52560 1 229 . 1 . 1 79 79 TYR N N 15 123.229 0.000 . 1 . . . . . 79 TYR N . 52560 1 230 . 1 . 1 80 80 TYR H H 1 8.253 0.000 . 1 . . . . . 80 TYR H . 52560 1 231 . 1 . 1 80 80 TYR CA C 13 56.708 0.003 . 1 . . . . . 80 TYR CA . 52560 1 232 . 1 . 1 80 80 TYR N N 15 117.035 0.000 . 1 . . . . . 80 TYR N . 52560 1 233 . 1 . 1 81 81 VAL H H 1 8.064 0.000 . 1 . . . . . 81 VAL H . 52560 1 234 . 1 . 1 81 81 VAL CA C 13 62.511 0.031 . 1 . . . . . 81 VAL CA . 52560 1 235 . 1 . 1 81 81 VAL N N 15 118.667 0.019 . 1 . . . . . 81 VAL N . 52560 1 236 . 1 . 1 82 82 VAL H H 1 9.500 0.000 . 1 . . . . . 82 VAL H . 52560 1 237 . 1 . 1 82 82 VAL CA C 13 62.789 0.007 . 1 . . . . . 82 VAL CA . 52560 1 238 . 1 . 1 82 82 VAL N N 15 126.358 0.002 . 1 . . . . . 82 VAL N . 52560 1 239 . 1 . 1 83 83 ASP H H 1 8.261 0.000 . 1 . . . . . 83 ASP H . 52560 1 240 . 1 . 1 83 83 ASP CA C 13 54.647 0.004 . 1 . . . . . 83 ASP CA . 52560 1 241 . 1 . 1 83 83 ASP N N 15 128.123 0.003 . 1 . . . . . 83 ASP N . 52560 1 242 . 1 . 1 84 84 SER H H 1 8.181 0.001 . 1 . . . . . 84 SER H . 52560 1 243 . 1 . 1 84 84 SER CA C 13 57.441 0.087 . 1 . . . . . 84 SER CA . 52560 1 244 . 1 . 1 84 84 SER N N 15 108.741 0.006 . 1 . . . . . 84 SER N . 52560 1 245 . 1 . 1 85 85 TRP H H 1 7.676 0.000 . 1 . . . . . 85 TRP H . 52560 1 246 . 1 . 1 85 85 TRP CA C 13 57.302 0.010 . 1 . . . . . 85 TRP CA . 52560 1 247 . 1 . 1 85 85 TRP N N 15 119.251 0.046 . 1 . . . . . 85 TRP N . 52560 1 248 . 1 . 1 86 86 GLY H H 1 9.237 0.000 . 1 . . . . . 86 GLY H . 52560 1 249 . 1 . 1 86 86 GLY CA C 13 44.823 0.011 . 1 . . . . . 86 GLY CA . 52560 1 250 . 1 . 1 86 86 GLY N N 15 110.663 0.006 . 1 . . . . . 86 GLY N . 52560 1 251 . 1 . 1 87 87 THR H H 1 7.972 0.000 . 1 . . . . . 87 THR H . 52560 1 252 . 1 . 1 87 87 THR CA C 13 63.205 0.000 . 1 . . . . . 87 THR CA . 52560 1 253 . 1 . 1 87 87 THR N N 15 117.375 0.003 . 1 . . . . . 87 THR N . 52560 1 254 . 1 . 1 88 88 TYR H H 1 8.065 0.000 . 1 . . . . . 88 TYR H . 52560 1 255 . 1 . 1 88 88 TYR CA C 13 56.390 0.001 . 1 . . . . . 88 TYR CA . 52560 1 256 . 1 . 1 88 88 TYR N N 15 122.063 0.008 . 1 . . . . . 88 TYR N . 52560 1 257 . 1 . 1 89 89 ARG H H 1 8.056 0.000 . 1 . . . . . 89 ARG H . 52560 1 258 . 1 . 1 89 89 ARG CA C 13 51.611 0.000 . 1 . . . . . 89 ARG CA . 52560 1 259 . 1 . 1 89 89 ARG N N 15 132.511 0.007 . 1 . . . . . 89 ARG N . 52560 1 260 . 1 . 1 91 91 THR H H 1 5.862 0.000 . 1 . . . . . 91 THR H . 52560 1 261 . 1 . 1 91 91 THR CA C 13 58.552 0.000 . 1 . . . . . 91 THR CA . 52560 1 262 . 1 . 1 91 91 THR N N 15 105.537 0.003 . 1 . . . . . 91 THR N . 52560 1 263 . 1 . 1 92 92 GLY CA C 13 45.901 0.000 . 1 . . . . . 92 GLY CA . 52560 1 264 . 1 . 1 93 93 THR H H 1 9.045 0.000 . 1 . . . . . 93 THR H . 52560 1 265 . 1 . 1 93 93 THR CA C 13 63.974 0.006 . 1 . . . . . 93 THR CA . 52560 1 266 . 1 . 1 93 93 THR N N 15 124.581 0.002 . 1 . . . . . 93 THR N . 52560 1 267 . 1 . 1 94 94 TYR H H 1 9.049 0.000 . 1 . . . . . 94 TYR H . 52560 1 268 . 1 . 1 94 94 TYR CA C 13 59.724 0.001 . 1 . . . . . 94 TYR CA . 52560 1 269 . 1 . 1 94 94 TYR N N 15 130.295 0.005 . 1 . . . . . 94 TYR N . 52560 1 270 . 1 . 1 95 95 LYS H H 1 8.371 0.000 . 1 . . . . . 95 LYS H . 52560 1 271 . 1 . 1 95 95 LYS CA C 13 53.452 0.002 . 1 . . . . . 95 LYS CA . 52560 1 272 . 1 . 1 95 95 LYS N N 15 124.102 0.005 . 1 . . . . . 95 LYS N . 52560 1 273 . 1 . 1 96 96 GLY CA C 13 44.513 0.011 . 1 . . . . . 96 GLY CA . 52560 1 274 . 1 . 1 97 97 THR H H 1 8.084 0.000 . 1 . . . . . 97 THR H . 52560 1 275 . 1 . 1 97 97 THR CA C 13 59.806 0.007 . 1 . . . . . 97 THR CA . 52560 1 276 . 1 . 1 97 97 THR N N 15 108.897 0.003 . 1 . . . . . 97 THR N . 52560 1 277 . 1 . 1 98 98 VAL H H 1 9.183 0.001 . 1 . . . . . 98 VAL H . 52560 1 278 . 1 . 1 98 98 VAL CA C 13 59.644 0.015 . 1 . . . . . 98 VAL CA . 52560 1 279 . 1 . 1 98 98 VAL N N 15 119.314 0.073 . 1 . . . . . 98 VAL N . 52560 1 280 . 1 . 1 99 99 LYS H H 1 8.462 0.000 . 1 . . . . . 99 LYS H . 52560 1 281 . 1 . 1 99 99 LYS CA C 13 54.818 0.004 . 1 . . . . . 99 LYS CA . 52560 1 282 . 1 . 1 99 99 LYS N N 15 128.645 0.003 . 1 . . . . . 99 LYS N . 52560 1 283 . 1 . 1 100 100 SER H H 1 8.676 0.000 . 1 . . . . . 100 SER H . 52560 1 284 . 1 . 1 100 100 SER CA C 13 59.166 0.005 . 1 . . . . . 100 SER CA . 52560 1 285 . 1 . 1 100 100 SER N N 15 116.524 0.004 . 1 . . . . . 100 SER N . 52560 1 286 . 1 . 1 101 101 ASP H H 1 9.605 0.000 . 1 . . . . . 101 ASP H . 52560 1 287 . 1 . 1 101 101 ASP CA C 13 55.697 0.006 . 1 . . . . . 101 ASP CA . 52560 1 288 . 1 . 1 101 101 ASP N N 15 123.952 0.005 . 1 . . . . . 101 ASP N . 52560 1 289 . 1 . 1 102 102 GLY H H 1 8.783 0.000 . 1 . . . . . 102 GLY H . 52560 1 290 . 1 . 1 102 102 GLY CA C 13 45.906 0.014 . 1 . . . . . 102 GLY CA . 52560 1 291 . 1 . 1 102 102 GLY N N 15 105.563 0.004 . 1 . . . . . 102 GLY N . 52560 1 292 . 1 . 1 103 103 GLY H H 1 8.130 0.000 . 1 . . . . . 103 GLY H . 52560 1 293 . 1 . 1 103 103 GLY CA C 13 43.125 0.001 . 1 . . . . . 103 GLY CA . 52560 1 294 . 1 . 1 103 103 GLY N N 15 108.818 0.007 . 1 . . . . . 103 GLY N . 52560 1 295 . 1 . 1 104 104 THR H H 1 8.165 0.000 . 1 . . . . . 104 THR H . 52560 1 296 . 1 . 1 104 104 THR CA C 13 62.510 0.000 . 1 . . . . . 104 THR CA . 52560 1 297 . 1 . 1 104 104 THR N N 15 116.390 0.007 . 1 . . . . . 104 THR N . 52560 1 298 . 1 . 1 105 105 TYR H H 1 9.713 0.000 . 1 . . . . . 105 TYR H . 52560 1 299 . 1 . 1 105 105 TYR CA C 13 55.869 0.001 . 1 . . . . . 105 TYR CA . 52560 1 300 . 1 . 1 105 105 TYR N N 15 125.768 0.005 . 1 . . . . . 105 TYR N . 52560 1 301 . 1 . 1 106 106 ASP H H 1 8.730 0.012 . 1 . . . . . 106 ASP H . 52560 1 302 . 1 . 1 106 106 ASP CA C 13 54.410 0.006 . 1 . . . . . 106 ASP CA . 52560 1 303 . 1 . 1 106 106 ASP N N 15 121.760 0.039 . 1 . . . . . 106 ASP N . 52560 1 304 . 1 . 1 107 107 ILE H H 1 8.355 0.000 . 1 . . . . . 107 ILE H . 52560 1 305 . 1 . 1 107 107 ILE CA C 13 59.205 0.003 . 1 . . . . . 107 ILE CA . 52560 1 306 . 1 . 1 107 107 ILE N N 15 121.340 0.003 . 1 . . . . . 107 ILE N . 52560 1 307 . 1 . 1 108 108 TYR H H 1 9.059 0.000 . 1 . . . . . 108 TYR H . 52560 1 308 . 1 . 1 108 108 TYR CA C 13 54.588 0.005 . 1 . . . . . 108 TYR CA . 52560 1 309 . 1 . 1 108 108 TYR N N 15 122.657 0.003 . 1 . . . . . 108 TYR N . 52560 1 310 . 1 . 1 109 109 THR H H 1 8.251 0.000 . 1 . . . . . 109 THR H . 52560 1 311 . 1 . 1 109 109 THR CA C 13 59.884 0.008 . 1 . . . . . 109 THR CA . 52560 1 312 . 1 . 1 109 109 THR N N 15 108.137 0.006 . 1 . . . . . 109 THR N . 52560 1 313 . 1 . 1 110 110 THR H H 1 8.829 0.000 . 1 . . . . . 110 THR H . 52560 1 314 . 1 . 1 110 110 THR CA C 13 61.219 0.002 . 1 . . . . . 110 THR CA . 52560 1 315 . 1 . 1 110 110 THR N N 15 113.345 0.001 . 1 . . . . . 110 THR N . 52560 1 316 . 1 . 1 111 111 THR H H 1 8.392 0.000 . 1 . . . . . 111 THR H . 52560 1 317 . 1 . 1 111 111 THR CA C 13 62.108 0.012 . 1 . . . . . 111 THR CA . 52560 1 318 . 1 . 1 111 111 THR N N 15 115.694 0.000 . 1 . . . . . 111 THR N . 52560 1 319 . 1 . 1 112 112 ARG H H 1 8.167 0.000 . 1 . . . . . 112 ARG H . 52560 1 320 . 1 . 1 112 112 ARG CA C 13 53.562 0.008 . 1 . . . . . 112 ARG CA . 52560 1 321 . 1 . 1 112 112 ARG N N 15 124.478 0.001 . 1 . . . . . 112 ARG N . 52560 1 322 . 1 . 1 113 113 TYR H H 1 8.142 0.000 . 1 . . . . . 113 TYR H . 52560 1 323 . 1 . 1 113 113 TYR CA C 13 56.336 0.004 . 1 . . . . . 113 TYR CA . 52560 1 324 . 1 . 1 113 113 TYR N N 15 118.549 0.010 . 1 . . . . . 113 TYR N . 52560 1 325 . 1 . 1 114 114 ASN H H 1 7.867 0.000 . 1 . . . . . 114 ASN H . 52560 1 326 . 1 . 1 114 114 ASN CA C 13 53.953 0.012 . 1 . . . . . 114 ASN CA . 52560 1 327 . 1 . 1 114 114 ASN N N 15 120.511 0.002 . 1 . . . . . 114 ASN N . 52560 1 328 . 1 . 1 115 115 ALA H H 1 9.376 0.000 . 1 . . . . . 115 ALA H . 52560 1 329 . 1 . 1 115 115 ALA CA C 13 49.947 0.000 . 1 . . . . . 115 ALA CA . 52560 1 330 . 1 . 1 115 115 ALA N N 15 122.346 0.005 . 1 . . . . . 115 ALA N . 52560 1 331 . 1 . 1 116 116 PRO CA C 13 62.747 0.000 . 1 . . . . . 116 PRO CA . 52560 1 332 . 1 . 1 117 117 SER H H 1 8.653 0.000 . 1 . . . . . 117 SER H . 52560 1 333 . 1 . 1 117 117 SER CA C 13 56.137 0.000 . 1 . . . . . 117 SER CA . 52560 1 334 . 1 . 1 117 117 SER N N 15 114.610 0.007 . 1 . . . . . 117 SER N . 52560 1 335 . 1 . 1 118 118 ILE CA C 13 62.430 0.000 . 1 . . . . . 118 ILE CA . 52560 1 336 . 1 . 1 119 119 ASP H H 1 7.250 0.000 . 1 . . . . . 119 ASP H . 52560 1 337 . 1 . 1 119 119 ASP CA C 13 53.793 0.002 . 1 . . . . . 119 ASP CA . 52560 1 338 . 1 . 1 119 119 ASP N N 15 119.620 0.009 . 1 . . . . . 119 ASP N . 52560 1 339 . 1 . 1 120 120 GLY H H 1 7.004 0.000 . 1 . . . . . 120 GLY H . 52560 1 340 . 1 . 1 120 120 GLY CA C 13 44.830 0.010 . 1 . . . . . 120 GLY CA . 52560 1 341 . 1 . 1 120 120 GLY N N 15 108.323 0.006 . 1 . . . . . 120 GLY N . 52560 1 342 . 1 . 1 121 121 ASP H H 1 8.136 0.000 . 1 . . . . . 121 ASP H . 52560 1 343 . 1 . 1 121 121 ASP CA C 13 55.610 0.015 . 1 . . . . . 121 ASP CA . 52560 1 344 . 1 . 1 121 121 ASP N N 15 117.651 0.006 . 1 . . . . . 121 ASP N . 52560 1 345 . 1 . 1 122 122 ARG H H 1 8.184 0.000 . 1 . . . . . 122 ARG H . 52560 1 346 . 1 . 1 122 122 ARG CA C 13 55.028 0.001 . 1 . . . . . 122 ARG CA . 52560 1 347 . 1 . 1 122 122 ARG N N 15 120.195 0.007 . 1 . . . . . 122 ARG N . 52560 1 348 . 1 . 1 123 123 THR H H 1 9.001 0.000 . 1 . . . . . 123 THR H . 52560 1 349 . 1 . 1 123 123 THR CA C 13 60.252 0.003 . 1 . . . . . 123 THR CA . 52560 1 350 . 1 . 1 123 123 THR N N 15 116.044 0.002 . 1 . . . . . 123 THR N . 52560 1 351 . 1 . 1 124 124 THR H H 1 8.267 0.001 . 1 . . . . . 124 THR H . 52560 1 352 . 1 . 1 124 124 THR CA C 13 60.581 0.001 . 1 . . . . . 124 THR CA . 52560 1 353 . 1 . 1 124 124 THR N N 15 117.730 0.000 . 1 . . . . . 124 THR N . 52560 1 354 . 1 . 1 125 125 PHE H H 1 8.003 0.000 . 1 . . . . . 125 PHE H . 52560 1 355 . 1 . 1 125 125 PHE CA C 13 55.795 0.004 . 1 . . . . . 125 PHE CA . 52560 1 356 . 1 . 1 125 125 PHE N N 15 121.612 0.003 . 1 . . . . . 125 PHE N . 52560 1 357 . 1 . 1 126 126 THR H H 1 7.450 0.000 . 1 . . . . . 126 THR H . 52560 1 358 . 1 . 1 126 126 THR CA C 13 62.086 0.002 . 1 . . . . . 126 THR CA . 52560 1 359 . 1 . 1 126 126 THR N N 15 116.829 0.001 . 1 . . . . . 126 THR N . 52560 1 360 . 1 . 1 127 127 GLN H H 1 8.884 0.000 . 1 . . . . . 127 GLN H . 52560 1 361 . 1 . 1 127 127 GLN CA C 13 52.796 0.006 . 1 . . . . . 127 GLN CA . 52560 1 362 . 1 . 1 127 127 GLN N N 15 121.058 0.009 . 1 . . . . . 127 GLN N . 52560 1 363 . 1 . 1 128 128 TYR H H 1 8.135 0.000 . 1 . . . . . 128 TYR H . 52560 1 364 . 1 . 1 128 128 TYR CA C 13 51.657 0.005 . 1 . . . . . 128 TYR CA . 52560 1 365 . 1 . 1 128 128 TYR N N 15 121.829 0.007 . 1 . . . . . 128 TYR N . 52560 1 366 . 1 . 1 129 129 TRP H H 1 8.636 0.000 . 1 . . . . . 129 TRP H . 52560 1 367 . 1 . 1 129 129 TRP CA C 13 55.865 0.002 . 1 . . . . . 129 TRP CA . 52560 1 368 . 1 . 1 129 129 TRP N N 15 117.760 0.002 . 1 . . . . . 129 TRP N . 52560 1 369 . 1 . 1 130 130 SER H H 1 9.008 0.000 . 1 . . . . . 130 SER H . 52560 1 370 . 1 . 1 130 130 SER CA C 13 58.105 0.004 . 1 . . . . . 130 SER CA . 52560 1 371 . 1 . 1 130 130 SER N N 15 119.763 0.002 . 1 . . . . . 130 SER N . 52560 1 372 . 1 . 1 131 131 VAL H H 1 10.217 0.000 . 1 . . . . . 131 VAL H . 52560 1 373 . 1 . 1 131 131 VAL CA C 13 61.283 0.003 . 1 . . . . . 131 VAL CA . 52560 1 374 . 1 . 1 131 131 VAL N N 15 124.333 0.010 . 1 . . . . . 131 VAL N . 52560 1 375 . 1 . 1 132 132 ARG H H 1 8.929 0.000 . 1 . . . . . 132 ARG H . 52560 1 376 . 1 . 1 132 132 ARG CA C 13 58.871 0.003 . 1 . . . . . 132 ARG CA . 52560 1 377 . 1 . 1 132 132 ARG N N 15 136.129 0.004 . 1 . . . . . 132 ARG N . 52560 1 378 . 1 . 1 133 133 GLN H H 1 8.925 0.000 . 1 . . . . . 133 GLN H . 52560 1 379 . 1 . 1 133 133 GLN CA C 13 59.753 0.004 . 1 . . . . . 133 GLN CA . 52560 1 380 . 1 . 1 133 133 GLN N N 15 121.759 0.002 . 1 . . . . . 133 GLN N . 52560 1 381 . 1 . 1 134 134 SER H H 1 7.571 0.000 . 1 . . . . . 134 SER H . 52560 1 382 . 1 . 1 134 134 SER CA C 13 56.199 0.003 . 1 . . . . . 134 SER CA . 52560 1 383 . 1 . 1 134 134 SER N N 15 109.586 0.013 . 1 . . . . . 134 SER N . 52560 1 384 . 1 . 1 135 135 LYS H H 1 8.683 0.000 . 1 . . . . . 135 LYS H . 52560 1 385 . 1 . 1 135 135 LYS CA C 13 58.477 0.000 . 1 . . . . . 135 LYS CA . 52560 1 386 . 1 . 1 135 135 LYS N N 15 124.570 0.007 . 1 . . . . . 135 LYS N . 52560 1 387 . 1 . 1 136 136 ARG H H 1 8.982 0.000 . 1 . . . . . 136 ARG H . 52560 1 388 . 1 . 1 136 136 ARG CA C 13 54.983 0.000 . 1 . . . . . 136 ARG CA . 52560 1 389 . 1 . 1 136 136 ARG N N 15 126.971 0.001 . 1 . . . . . 136 ARG N . 52560 1 390 . 1 . 1 137 137 PRO CA C 13 63.533 0.000 . 1 . . . . . 137 PRO CA . 52560 1 391 . 1 . 1 138 138 THR H H 1 8.504 0.000 . 1 . . . . . 138 THR H . 52560 1 392 . 1 . 1 138 138 THR CA C 13 60.413 0.018 . 1 . . . . . 138 THR CA . 52560 1 393 . 1 . 1 138 138 THR N N 15 114.049 0.002 . 1 . . . . . 138 THR N . 52560 1 394 . 1 . 1 139 139 GLY H H 1 8.063 0.001 . 1 . . . . . 139 GLY H . 52560 1 395 . 1 . 1 139 139 GLY CA C 13 45.674 0.002 . 1 . . . . . 139 GLY CA . 52560 1 396 . 1 . 1 139 139 GLY N N 15 109.799 0.121 . 1 . . . . . 139 GLY N . 52560 1 397 . 1 . 1 140 140 SER H H 1 7.431 0.000 . 1 . . . . . 140 SER H . 52560 1 398 . 1 . 1 140 140 SER CA C 13 56.133 0.020 . 1 . . . . . 140 SER CA . 52560 1 399 . 1 . 1 140 140 SER N N 15 113.130 0.007 . 1 . . . . . 140 SER N . 52560 1 400 . 1 . 1 141 141 ASN H H 1 8.704 0.001 . 1 . . . . . 141 ASN H . 52560 1 401 . 1 . 1 141 141 ASN CA C 13 54.393 0.010 . 1 . . . . . 141 ASN CA . 52560 1 402 . 1 . 1 141 141 ASN N N 15 121.751 0.014 . 1 . . . . . 141 ASN N . 52560 1 403 . 1 . 1 142 142 ALA H H 1 9.348 0.000 . 1 . . . . . 142 ALA H . 52560 1 404 . 1 . 1 142 142 ALA CA C 13 51.042 0.002 . 1 . . . . . 142 ALA CA . 52560 1 405 . 1 . 1 142 142 ALA N N 15 129.743 0.003 . 1 . . . . . 142 ALA N . 52560 1 406 . 1 . 1 143 143 THR H H 1 7.237 0.000 . 1 . . . . . 143 THR H . 52560 1 407 . 1 . 1 143 143 THR CA C 13 60.549 0.001 . 1 . . . . . 143 THR CA . 52560 1 408 . 1 . 1 143 143 THR N N 15 111.038 0.002 . 1 . . . . . 143 THR N . 52560 1 409 . 1 . 1 144 144 ILE H H 1 9.559 0.000 . 1 . . . . . 144 ILE H . 52560 1 410 . 1 . 1 144 144 ILE CA C 13 61.269 0.003 . 1 . . . . . 144 ILE CA . 52560 1 411 . 1 . 1 144 144 ILE N N 15 124.386 0.006 . 1 . . . . . 144 ILE N . 52560 1 412 . 1 . 1 145 145 THR H H 1 10.529 0.000 . 1 . . . . . 145 THR H . 52560 1 413 . 1 . 1 145 145 THR CA C 13 61.698 0.022 . 1 . . . . . 145 THR CA . 52560 1 414 . 1 . 1 145 145 THR N N 15 131.095 0.000 . 1 . . . . . 145 THR N . 52560 1 415 . 1 . 1 146 146 PHE H H 1 7.508 0.000 . 1 . . . . . 146 PHE H . 52560 1 416 . 1 . 1 146 146 PHE CA C 13 60.082 0.024 . 1 . . . . . 146 PHE CA . 52560 1 417 . 1 . 1 146 146 PHE N N 15 127.824 0.004 . 1 . . . . . 146 PHE N . 52560 1 418 . 1 . 1 147 147 THR H H 1 8.522 0.000 . 1 . . . . . 147 THR H . 52560 1 419 . 1 . 1 147 147 THR CA C 13 65.101 0.002 . 1 . . . . . 147 THR CA . 52560 1 420 . 1 . 1 147 147 THR N N 15 113.967 0.006 . 1 . . . . . 147 THR N . 52560 1 421 . 1 . 1 148 148 ASN H H 1 7.132 0.000 . 1 . . . . . 148 ASN H . 52560 1 422 . 1 . 1 148 148 ASN CA C 13 54.924 0.013 . 1 . . . . . 148 ASN CA . 52560 1 423 . 1 . 1 148 148 ASN N N 15 116.327 0.005 . 1 . . . . . 148 ASN N . 52560 1 424 . 1 . 1 149 149 HIS H H 1 6.566 0.000 . 1 . . . . . 149 HIS H . 52560 1 425 . 1 . 1 149 149 HIS CA C 13 59.373 0.003 . 1 . . . . . 149 HIS CA . 52560 1 426 . 1 . 1 149 149 HIS N N 15 121.599 0.006 . 1 . . . . . 149 HIS N . 52560 1 427 . 1 . 1 150 150 VAL H H 1 6.935 0.000 . 1 . . . . . 150 VAL H . 52560 1 428 . 1 . 1 150 150 VAL CA C 13 66.367 0.003 . 1 . . . . . 150 VAL CA . 52560 1 429 . 1 . 1 150 150 VAL N N 15 117.143 0.002 . 1 . . . . . 150 VAL N . 52560 1 430 . 1 . 1 151 151 ASN H H 1 7.935 0.000 . 1 . . . . . 151 ASN H . 52560 1 431 . 1 . 1 151 151 ASN CA C 13 55.579 0.001 . 1 . . . . . 151 ASN CA . 52560 1 432 . 1 . 1 151 151 ASN N N 15 116.389 0.001 . 1 . . . . . 151 ASN N . 52560 1 433 . 1 . 1 152 152 ALA H H 1 7.248 0.000 . 1 . . . . . 152 ALA H . 52560 1 434 . 1 . 1 152 152 ALA CA C 13 54.817 0.001 . 1 . . . . . 152 ALA CA . 52560 1 435 . 1 . 1 152 152 ALA N N 15 125.075 0.010 . 1 . . . . . 152 ALA N . 52560 1 436 . 1 . 1 153 153 TRP H H 1 9.067 0.000 . 1 . . . . . 153 TRP H . 52560 1 437 . 1 . 1 153 153 TRP CA C 13 58.392 0.001 . 1 . . . . . 153 TRP CA . 52560 1 438 . 1 . 1 153 153 TRP N N 15 121.990 0.013 . 1 . . . . . 153 TRP N . 52560 1 439 . 1 . 1 154 154 LYS H H 1 8.235 0.001 . 1 . . . . . 154 LYS H . 52560 1 440 . 1 . 1 154 154 LYS CA C 13 60.572 0.039 . 1 . . . . . 154 LYS CA . 52560 1 441 . 1 . 1 154 154 LYS N N 15 121.762 0.006 . 1 . . . . . 154 LYS N . 52560 1 442 . 1 . 1 155 155 SER H H 1 7.664 0.001 . 1 . . . . . 155 SER H . 52560 1 443 . 1 . 1 155 155 SER CA C 13 61.013 0.010 . 1 . . . . . 155 SER CA . 52560 1 444 . 1 . 1 155 155 SER N N 15 116.182 0.001 . 1 . . . . . 155 SER N . 52560 1 445 . 1 . 1 156 156 HIS H H 1 7.413 0.000 . 1 . . . . . 156 HIS H . 52560 1 446 . 1 . 1 156 156 HIS CA C 13 55.273 0.005 . 1 . . . . . 156 HIS CA . 52560 1 447 . 1 . 1 156 156 HIS N N 15 118.207 0.016 . 1 . . . . . 156 HIS N . 52560 1 448 . 1 . 1 157 157 GLY H H 1 7.767 0.000 . 1 . . . . . 157 GLY H . 52560 1 449 . 1 . 1 157 157 GLY CA C 13 46.048 0.002 . 1 . . . . . 157 GLY CA . 52560 1 450 . 1 . 1 157 157 GLY N N 15 107.633 0.003 . 1 . . . . . 157 GLY N . 52560 1 451 . 1 . 1 158 158 MET H H 1 7.695 0.001 . 1 . . . . . 158 MET H . 52560 1 452 . 1 . 1 158 158 MET CA C 13 53.882 0.006 . 1 . . . . . 158 MET CA . 52560 1 453 . 1 . 1 158 158 MET N N 15 121.457 0.003 . 1 . . . . . 158 MET N . 52560 1 454 . 1 . 1 159 159 ASN H H 1 8.072 0.000 . 1 . . . . . 159 ASN H . 52560 1 455 . 1 . 1 159 159 ASN CA C 13 52.716 0.001 . 1 . . . . . 159 ASN CA . 52560 1 456 . 1 . 1 159 159 ASN N N 15 119.666 0.004 . 1 . . . . . 159 ASN N . 52560 1 457 . 1 . 1 160 160 LEU H H 1 9.286 0.000 . 1 . . . . . 160 LEU H . 52560 1 458 . 1 . 1 160 160 LEU CA C 13 54.391 0.004 . 1 . . . . . 160 LEU CA . 52560 1 459 . 1 . 1 160 160 LEU N N 15 129.073 0.007 . 1 . . . . . 160 LEU N . 52560 1 460 . 1 . 1 161 161 GLY H H 1 7.021 0.000 . 1 . . . . . 161 GLY H . 52560 1 461 . 1 . 1 161 161 GLY CA C 13 45.165 0.002 . 1 . . . . . 161 GLY CA . 52560 1 462 . 1 . 1 161 161 GLY N N 15 105.628 0.006 . 1 . . . . . 161 GLY N . 52560 1 463 . 1 . 1 162 162 SER H H 1 7.394 0.000 . 1 . . . . . 162 SER H . 52560 1 464 . 1 . 1 162 162 SER CA C 13 58.753 0.002 . 1 . . . . . 162 SER CA . 52560 1 465 . 1 . 1 162 162 SER N N 15 108.957 0.005 . 1 . . . . . 162 SER N . 52560 1 466 . 1 . 1 163 163 ASN H H 1 7.684 0.000 . 1 . . . . . 163 ASN H . 52560 1 467 . 1 . 1 163 163 ASN CA C 13 51.553 0.006 . 1 . . . . . 163 ASN CA . 52560 1 468 . 1 . 1 163 163 ASN N N 15 121.032 0.021 . 1 . . . . . 163 ASN N . 52560 1 469 . 1 . 1 164 164 TRP H H 1 9.083 0.000 . 1 . . . . . 164 TRP H . 52560 1 470 . 1 . 1 164 164 TRP CA C 13 60.023 0.001 . 1 . . . . . 164 TRP CA . 52560 1 471 . 1 . 1 164 164 TRP N N 15 127.852 0.002 . 1 . . . . . 164 TRP N . 52560 1 472 . 1 . 1 165 165 ALA H H 1 7.258 0.000 . 1 . . . . . 165 ALA H . 52560 1 473 . 1 . 1 165 165 ALA CA C 13 49.805 0.000 . 1 . . . . . 165 ALA CA . 52560 1 474 . 1 . 1 165 165 ALA N N 15 127.154 0.006 . 1 . . . . . 165 ALA N . 52560 1 475 . 1 . 1 166 166 TYR H H 1 6.316 0.000 . 1 . . . . . 166 TYR H . 52560 1 476 . 1 . 1 166 166 TYR CA C 13 58.107 0.001 . 1 . . . . . 166 TYR CA . 52560 1 477 . 1 . 1 166 166 TYR N N 15 116.284 0.003 . 1 . . . . . 166 TYR N . 52560 1 478 . 1 . 1 167 167 GLN H H 1 8.544 0.000 . 1 . . . . . 167 GLN H . 52560 1 479 . 1 . 1 167 167 GLN CA C 13 55.095 0.006 . 1 . . . . . 167 GLN CA . 52560 1 480 . 1 . 1 167 167 GLN N N 15 122.745 0.005 . 1 . . . . . 167 GLN N . 52560 1 481 . 1 . 1 168 168 VAL H H 1 9.690 0.000 . 1 . . . . . 168 VAL H . 52560 1 482 . 1 . 1 168 168 VAL CA C 13 58.936 0.000 . 1 . . . . . 168 VAL CA . 52560 1 483 . 1 . 1 168 168 VAL N N 15 118.984 0.000 . 1 . . . . . 168 VAL N . 52560 1 484 . 1 . 1 169 169 MET H H 1 8.430 0.000 . 1 . . . . . 169 MET H . 52560 1 485 . 1 . 1 169 169 MET CA C 13 54.523 0.005 . 1 . . . . . 169 MET CA . 52560 1 486 . 1 . 1 169 169 MET N N 15 121.973 0.003 . 1 . . . . . 169 MET N . 52560 1 487 . 1 . 1 170 170 ALA H H 1 9.807 0.000 . 1 . . . . . 170 ALA H . 52560 1 488 . 1 . 1 170 170 ALA CA C 13 51.924 0.003 . 1 . . . . . 170 ALA CA . 52560 1 489 . 1 . 1 170 170 ALA N N 15 133.902 0.000 . 1 . . . . . 170 ALA N . 52560 1 490 . 1 . 1 171 171 THR H H 1 9.048 0.000 . 1 . . . . . 171 THR H . 52560 1 491 . 1 . 1 171 171 THR CA C 13 62.410 0.005 . 1 . . . . . 171 THR CA . 52560 1 492 . 1 . 1 171 171 THR N N 15 113.963 0.014 . 1 . . . . . 171 THR N . 52560 1 493 . 1 . 1 172 172 GLU H H 1 8.523 0.004 . 1 . . . . . 172 GLU H . 52560 1 494 . 1 . 1 172 172 GLU CA C 13 52.825 0.009 . 1 . . . . . 172 GLU CA . 52560 1 495 . 1 . 1 172 172 GLU N N 15 126.846 0.020 . 1 . . . . . 172 GLU N . 52560 1 496 . 1 . 1 173 173 GLY H H 1 6.094 0.000 . 1 . . . . . 173 GLY H . 52560 1 497 . 1 . 1 173 173 GLY CA C 13 44.079 0.001 . 1 . . . . . 173 GLY CA . 52560 1 498 . 1 . 1 173 173 GLY N N 15 109.943 0.007 . 1 . . . . . 173 GLY N . 52560 1 499 . 1 . 1 174 174 TYR H H 1 7.019 0.000 . 1 . . . . . 174 TYR H . 52560 1 500 . 1 . 1 174 174 TYR CA C 13 56.455 0.010 . 1 . . . . . 174 TYR CA . 52560 1 501 . 1 . 1 174 174 TYR N N 15 116.899 0.002 . 1 . . . . . 174 TYR N . 52560 1 502 . 1 . 1 175 175 GLN H H 1 7.420 0.000 . 1 . . . . . 175 GLN H . 52560 1 503 . 1 . 1 175 175 GLN CA C 13 55.517 0.014 . 1 . . . . . 175 GLN CA . 52560 1 504 . 1 . 1 175 175 GLN N N 15 122.815 0.000 . 1 . . . . . 175 GLN N . 52560 1 505 . 1 . 1 176 176 SER H H 1 7.571 0.001 . 1 . . . . . 176 SER H . 52560 1 506 . 1 . 1 176 176 SER CA C 13 56.253 0.018 . 1 . . . . . 176 SER CA . 52560 1 507 . 1 . 1 176 176 SER N N 15 110.817 0.015 . 1 . . . . . 176 SER N . 52560 1 508 . 1 . 1 177 177 SER H H 1 7.481 0.000 . 1 . . . . . 177 SER H . 52560 1 509 . 1 . 1 177 177 SER CA C 13 56.257 0.007 . 1 . . . . . 177 SER CA . 52560 1 510 . 1 . 1 177 177 SER N N 15 110.785 0.054 . 1 . . . . . 177 SER N . 52560 1 511 . 1 . 1 178 178 GLY H H 1 7.446 0.001 . 1 . . . . . 178 GLY H . 52560 1 512 . 1 . 1 178 178 GLY CA C 13 44.568 0.002 . 1 . . . . . 178 GLY CA . 52560 1 513 . 1 . 1 178 178 GLY N N 15 107.159 0.012 . 1 . . . . . 178 GLY N . 52560 1 514 . 1 . 1 179 179 SER H H 1 6.240 0.000 . 1 . . . . . 179 SER H . 52560 1 515 . 1 . 1 179 179 SER CA C 13 57.376 0.002 . 1 . . . . . 179 SER CA . 52560 1 516 . 1 . 1 179 179 SER N N 15 111.864 0.004 . 1 . . . . . 179 SER N . 52560 1 517 . 1 . 1 180 180 SER H H 1 9.410 0.000 . 1 . . . . . 180 SER H . 52560 1 518 . 1 . 1 180 180 SER CA C 13 56.895 0.000 . 1 . . . . . 180 SER CA . 52560 1 519 . 1 . 1 180 180 SER N N 15 115.880 0.009 . 1 . . . . . 180 SER N . 52560 1 520 . 1 . 1 181 181 ASN H H 1 9.086 0.000 . 1 . . . . . 181 ASN H . 52560 1 521 . 1 . 1 181 181 ASN CA C 13 54.772 0.004 . 1 . . . . . 181 ASN CA . 52560 1 522 . 1 . 1 181 181 ASN N N 15 124.870 0.005 . 1 . . . . . 181 ASN N . 52560 1 523 . 1 . 1 182 182 VAL H H 1 8.486 0.000 . 1 . . . . . 182 VAL H . 52560 1 524 . 1 . 1 182 182 VAL CA C 13 60.962 0.005 . 1 . . . . . 182 VAL CA . 52560 1 525 . 1 . 1 182 182 VAL N N 15 125.238 0.008 . 1 . . . . . 182 VAL N . 52560 1 526 . 1 . 1 183 183 THR H H 1 8.429 0.000 . 1 . . . . . 183 THR H . 52560 1 527 . 1 . 1 183 183 THR CA C 13 61.979 0.006 . 1 . . . . . 183 THR CA . 52560 1 528 . 1 . 1 183 183 THR N N 15 122.515 0.001 . 1 . . . . . 183 THR N . 52560 1 529 . 1 . 1 184 184 VAL H H 1 8.420 0.000 . 1 . . . . . 184 VAL H . 52560 1 530 . 1 . 1 184 184 VAL CA C 13 61.129 0.002 . 1 . . . . . 184 VAL CA . 52560 1 531 . 1 . 1 184 184 VAL N N 15 128.099 0.001 . 1 . . . . . 184 VAL N . 52560 1 532 . 1 . 1 185 185 TRP H H 1 9.323 0.000 . 1 . . . . . 185 TRP H . 52560 1 533 . 1 . 1 185 185 TRP CA C 13 60.249 0.000 . 1 . . . . . 185 TRP CA . 52560 1 534 . 1 . 1 185 185 TRP N N 15 131.805 0.005 . 1 . . . . . 185 TRP N . 52560 1 stop_ save_