data_52153 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52153 _Entry.Title ; Endo-b-1,4-xylanase (Xylanase A) D11F/R122D mutant from Bacillus subtilis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-28 _Entry.Accession_date 2023-09-28 _Entry.Last_release_date 2023-09-28 _Entry.Original_release_date 2023-09-28 _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 ; Backbone peak assignments for 0.18 mM D11F/R122D double mutant version of endo-b-1,4-xylanase (Xylanase A) from Bacillus subtilis in 25 mM acetate buffer, pH 5.7, 50 mM NaCl, 10% D2O, and 0.03% sodium azide. TROSY-HNCA, TROSY-HNCO, TROSY-HNCACB 33% NUS, TROSY-CBCA(CO)NH 33% NUS, TROSY-HN(CA)CO 33% NUS, and 1H/15N-TROSY were collected at 25degC. ; _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 Meagan MacDonald . E. . 0009-0000-9737-1008 52153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 52153 '15N chemical shifts' 160 52153 '1H chemical shifts' 160 52153 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2024-04-04 2023-09-28 update BMRB 'update entry citation' 52153 1 . . 2023-10-18 2023-09-28 original author 'original release' 52153 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52152 'H, N, Ca, and Cb peak assignments for wild type Xylanase A' 52153 BMRB 52154 'order parameters and relaxation data for wild type Xylanase A' 52153 BMRB 52155 'order parameters and relaxation data for D11F/R122D double mutant Xylanase A' 52153 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52153 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38438058 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Effects of Xylanase A double mutation on substrate specificity and structural dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Struct. Biol.' _Citation.Journal_name_full 'Journal of structural biology' _Citation.Journal_volume 216 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1095-8657 _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 108082 _Citation.Page_last 108082 _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 Meagan MacDonald M. E. . . 52153 1 2 Nicholas Wells . . . . 52153 1 3 Bakar Hassan B. A. . . 52153 1 4 Joshua Dudley J. A. . . 52153 1 5 Kylie Walters K. J. . . 52153 1 6 Dmitry Korzhnev D. M. . . 52153 1 7 James Aramini J. M. . . 52153 1 8 Colin Smith C. A. . . 52153 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'NMR peak assignments' 52153 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52153 _Assembly.ID 1 _Assembly.Name 'Xylanase A, D11F/R122D' _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 'Xylanase A, D11F/R122D' 1 $entity_1 . . yes native no no . . . 52153 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Performs hydrolysis at internal b-1,4-xylosidic linkages' 52153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52153 _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 ; GSHMASTDYWQNWTFGGGIV NAVNGSGGNYSVNWSNTGNF VVGKGWTTGSPFRTINYNAG VWAPNGNGYLTLYGWTRSPL IEYYVVDSWGTYRPTGTYKG TVKSDGGTYDIYTTTRYNAP SIDGDDTTFTQYWSVRQSKR PTGSNATITFSNHVNAWKSH GMNLGSNWAYQVMATEGYQS SGSSNVTVW ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'His-tag scar GSHM included in the sequence' _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 189 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'WT hydrolyzes internal b-1,4-xylosidic linkages in xylans. Mutant does this at a slower rate.' 52153 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 52153 1 2 -2 SER . 52153 1 3 -1 HIS . 52153 1 4 0 MET . 52153 1 5 1 ALA . 52153 1 6 2 SER . 52153 1 7 3 THR . 52153 1 8 4 ASP . 52153 1 9 5 TYR . 52153 1 10 6 TRP . 52153 1 11 7 GLN . 52153 1 12 8 ASN . 52153 1 13 9 TRP . 52153 1 14 10 THR . 52153 1 15 11 PHE . 52153 1 16 12 GLY . 52153 1 17 13 GLY . 52153 1 18 14 GLY . 52153 1 19 15 ILE . 52153 1 20 16 VAL . 52153 1 21 17 ASN . 52153 1 22 18 ALA . 52153 1 23 19 VAL . 52153 1 24 20 ASN . 52153 1 25 21 GLY . 52153 1 26 22 SER . 52153 1 27 23 GLY . 52153 1 28 24 GLY . 52153 1 29 25 ASN . 52153 1 30 26 TYR . 52153 1 31 27 SER . 52153 1 32 28 VAL . 52153 1 33 29 ASN . 52153 1 34 30 TRP . 52153 1 35 31 SER . 52153 1 36 32 ASN . 52153 1 37 33 THR . 52153 1 38 34 GLY . 52153 1 39 35 ASN . 52153 1 40 36 PHE . 52153 1 41 37 VAL . 52153 1 42 38 VAL . 52153 1 43 39 GLY . 52153 1 44 40 LYS . 52153 1 45 41 GLY . 52153 1 46 42 TRP . 52153 1 47 43 THR . 52153 1 48 44 THR . 52153 1 49 45 GLY . 52153 1 50 46 SER . 52153 1 51 47 PRO . 52153 1 52 48 PHE . 52153 1 53 49 ARG . 52153 1 54 50 THR . 52153 1 55 51 ILE . 52153 1 56 52 ASN . 52153 1 57 53 TYR . 52153 1 58 54 ASN . 52153 1 59 55 ALA . 52153 1 60 56 GLY . 52153 1 61 57 VAL . 52153 1 62 58 TRP . 52153 1 63 59 ALA . 52153 1 64 60 PRO . 52153 1 65 61 ASN . 52153 1 66 62 GLY . 52153 1 67 63 ASN . 52153 1 68 64 GLY . 52153 1 69 65 TYR . 52153 1 70 66 LEU . 52153 1 71 67 THR . 52153 1 72 68 LEU . 52153 1 73 69 TYR . 52153 1 74 70 GLY . 52153 1 75 71 TRP . 52153 1 76 72 THR . 52153 1 77 73 ARG . 52153 1 78 74 SER . 52153 1 79 75 PRO . 52153 1 80 76 LEU . 52153 1 81 77 ILE . 52153 1 82 78 GLU . 52153 1 83 79 TYR . 52153 1 84 80 TYR . 52153 1 85 81 VAL . 52153 1 86 82 VAL . 52153 1 87 83 ASP . 52153 1 88 84 SER . 52153 1 89 85 TRP . 52153 1 90 86 GLY . 52153 1 91 87 THR . 52153 1 92 88 TYR . 52153 1 93 89 ARG . 52153 1 94 90 PRO . 52153 1 95 91 THR . 52153 1 96 92 GLY . 52153 1 97 93 THR . 52153 1 98 94 TYR . 52153 1 99 95 LYS . 52153 1 100 96 GLY . 52153 1 101 97 THR . 52153 1 102 98 VAL . 52153 1 103 99 LYS . 52153 1 104 100 SER . 52153 1 105 101 ASP . 52153 1 106 102 GLY . 52153 1 107 103 GLY . 52153 1 108 104 THR . 52153 1 109 105 TYR . 52153 1 110 106 ASP . 52153 1 111 107 ILE . 52153 1 112 108 TYR . 52153 1 113 109 THR . 52153 1 114 110 THR . 52153 1 115 111 THR . 52153 1 116 112 ARG . 52153 1 117 113 TYR . 52153 1 118 114 ASN . 52153 1 119 115 ALA . 52153 1 120 116 PRO . 52153 1 121 117 SER . 52153 1 122 118 ILE . 52153 1 123 119 ASP . 52153 1 124 120 GLY . 52153 1 125 121 ASP . 52153 1 126 122 ASP . 52153 1 127 123 THR . 52153 1 128 124 THR . 52153 1 129 125 PHE . 52153 1 130 126 THR . 52153 1 131 127 GLN . 52153 1 132 128 TYR . 52153 1 133 129 TRP . 52153 1 134 130 SER . 52153 1 135 131 VAL . 52153 1 136 132 ARG . 52153 1 137 133 GLN . 52153 1 138 134 SER . 52153 1 139 135 LYS . 52153 1 140 136 ARG . 52153 1 141 137 PRO . 52153 1 142 138 THR . 52153 1 143 139 GLY . 52153 1 144 140 SER . 52153 1 145 141 ASN . 52153 1 146 142 ALA . 52153 1 147 143 THR . 52153 1 148 144 ILE . 52153 1 149 145 THR . 52153 1 150 146 PHE . 52153 1 151 147 SER . 52153 1 152 148 ASN . 52153 1 153 149 HIS . 52153 1 154 150 VAL . 52153 1 155 151 ASN . 52153 1 156 152 ALA . 52153 1 157 153 TRP . 52153 1 158 154 LYS . 52153 1 159 155 SER . 52153 1 160 156 HIS . 52153 1 161 157 GLY . 52153 1 162 158 MET . 52153 1 163 159 ASN . 52153 1 164 160 LEU . 52153 1 165 161 GLY . 52153 1 166 162 SER . 52153 1 167 163 ASN . 52153 1 168 164 TRP . 52153 1 169 165 ALA . 52153 1 170 166 TYR . 52153 1 171 167 GLN . 52153 1 172 168 VAL . 52153 1 173 169 MET . 52153 1 174 170 ALA . 52153 1 175 171 THR . 52153 1 176 172 GLU . 52153 1 177 173 GLY . 52153 1 178 174 TYR . 52153 1 179 175 GLN . 52153 1 180 176 SER . 52153 1 181 177 SER . 52153 1 182 178 GLY . 52153 1 183 179 SER . 52153 1 184 180 SER . 52153 1 185 181 ASN . 52153 1 186 182 VAL . 52153 1 187 183 THR . 52153 1 188 184 VAL . 52153 1 189 185 TRP . 52153 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 52153 1 . SER 2 2 52153 1 . HIS 3 3 52153 1 . MET 4 4 52153 1 . ALA 5 5 52153 1 . SER 6 6 52153 1 . THR 7 7 52153 1 . ASP 8 8 52153 1 . TYR 9 9 52153 1 . TRP 10 10 52153 1 . GLN 11 11 52153 1 . ASN 12 12 52153 1 . TRP 13 13 52153 1 . THR 14 14 52153 1 . PHE 15 15 52153 1 . GLY 16 16 52153 1 . GLY 17 17 52153 1 . GLY 18 18 52153 1 . ILE 19 19 52153 1 . VAL 20 20 52153 1 . ASN 21 21 52153 1 . ALA 22 22 52153 1 . VAL 23 23 52153 1 . ASN 24 24 52153 1 . GLY 25 25 52153 1 . SER 26 26 52153 1 . GLY 27 27 52153 1 . GLY 28 28 52153 1 . ASN 29 29 52153 1 . TYR 30 30 52153 1 . SER 31 31 52153 1 . VAL 32 32 52153 1 . ASN 33 33 52153 1 . TRP 34 34 52153 1 . SER 35 35 52153 1 . ASN 36 36 52153 1 . THR 37 37 52153 1 . GLY 38 38 52153 1 . ASN 39 39 52153 1 . PHE 40 40 52153 1 . VAL 41 41 52153 1 . VAL 42 42 52153 1 . GLY 43 43 52153 1 . LYS 44 44 52153 1 . GLY 45 45 52153 1 . TRP 46 46 52153 1 . THR 47 47 52153 1 . THR 48 48 52153 1 . GLY 49 49 52153 1 . SER 50 50 52153 1 . PRO 51 51 52153 1 . PHE 52 52 52153 1 . ARG 53 53 52153 1 . THR 54 54 52153 1 . ILE 55 55 52153 1 . ASN 56 56 52153 1 . TYR 57 57 52153 1 . ASN 58 58 52153 1 . ALA 59 59 52153 1 . GLY 60 60 52153 1 . VAL 61 61 52153 1 . TRP 62 62 52153 1 . ALA 63 63 52153 1 . PRO 64 64 52153 1 . ASN 65 65 52153 1 . GLY 66 66 52153 1 . ASN 67 67 52153 1 . GLY 68 68 52153 1 . TYR 69 69 52153 1 . LEU 70 70 52153 1 . THR 71 71 52153 1 . LEU 72 72 52153 1 . TYR 73 73 52153 1 . GLY 74 74 52153 1 . TRP 75 75 52153 1 . THR 76 76 52153 1 . ARG 77 77 52153 1 . SER 78 78 52153 1 . PRO 79 79 52153 1 . LEU 80 80 52153 1 . ILE 81 81 52153 1 . GLU 82 82 52153 1 . TYR 83 83 52153 1 . TYR 84 84 52153 1 . VAL 85 85 52153 1 . VAL 86 86 52153 1 . ASP 87 87 52153 1 . SER 88 88 52153 1 . TRP 89 89 52153 1 . GLY 90 90 52153 1 . THR 91 91 52153 1 . TYR 92 92 52153 1 . ARG 93 93 52153 1 . PRO 94 94 52153 1 . THR 95 95 52153 1 . GLY 96 96 52153 1 . THR 97 97 52153 1 . TYR 98 98 52153 1 . LYS 99 99 52153 1 . GLY 100 100 52153 1 . THR 101 101 52153 1 . VAL 102 102 52153 1 . LYS 103 103 52153 1 . SER 104 104 52153 1 . ASP 105 105 52153 1 . GLY 106 106 52153 1 . GLY 107 107 52153 1 . THR 108 108 52153 1 . TYR 109 109 52153 1 . ASP 110 110 52153 1 . ILE 111 111 52153 1 . TYR 112 112 52153 1 . THR 113 113 52153 1 . THR 114 114 52153 1 . THR 115 115 52153 1 . ARG 116 116 52153 1 . TYR 117 117 52153 1 . ASN 118 118 52153 1 . ALA 119 119 52153 1 . PRO 120 120 52153 1 . SER 121 121 52153 1 . ILE 122 122 52153 1 . ASP 123 123 52153 1 . GLY 124 124 52153 1 . ASP 125 125 52153 1 . ASP 126 126 52153 1 . THR 127 127 52153 1 . THR 128 128 52153 1 . PHE 129 129 52153 1 . THR 130 130 52153 1 . GLN 131 131 52153 1 . TYR 132 132 52153 1 . TRP 133 133 52153 1 . SER 134 134 52153 1 . VAL 135 135 52153 1 . ARG 136 136 52153 1 . GLN 137 137 52153 1 . SER 138 138 52153 1 . LYS 139 139 52153 1 . ARG 140 140 52153 1 . PRO 141 141 52153 1 . THR 142 142 52153 1 . GLY 143 143 52153 1 . SER 144 144 52153 1 . ASN 145 145 52153 1 . ALA 146 146 52153 1 . THR 147 147 52153 1 . ILE 148 148 52153 1 . THR 149 149 52153 1 . PHE 150 150 52153 1 . SER 151 151 52153 1 . ASN 152 152 52153 1 . HIS 153 153 52153 1 . VAL 154 154 52153 1 . ASN 155 155 52153 1 . ALA 156 156 52153 1 . TRP 157 157 52153 1 . LYS 158 158 52153 1 . SER 159 159 52153 1 . HIS 160 160 52153 1 . GLY 161 161 52153 1 . MET 162 162 52153 1 . ASN 163 163 52153 1 . LEU 164 164 52153 1 . GLY 165 165 52153 1 . SER 166 166 52153 1 . ASN 167 167 52153 1 . TRP 168 168 52153 1 . ALA 169 169 52153 1 . TYR 170 170 52153 1 . GLN 171 171 52153 1 . VAL 172 172 52153 1 . MET 173 173 52153 1 . ALA 174 174 52153 1 . THR 175 175 52153 1 . GLU 176 176 52153 1 . GLY 177 177 52153 1 . TYR 178 178 52153 1 . GLN 179 179 52153 1 . SER 180 180 52153 1 . SER 181 181 52153 1 . GLY 182 182 52153 1 . SER 183 183 52153 1 . SER 184 184 52153 1 . ASN 185 185 52153 1 . VAL 186 186 52153 1 . THR 187 187 52153 1 . VAL 188 188 52153 1 . TRP 189 189 52153 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 52153 _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 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 52153 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 52153 _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(DE3) . . plasmid . . pET15b . . . 52153 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52153 _Sample.ID 1 _Sample.Name 'Xylanase A D11F/R122D' _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.20 mM WT in 25 mM acetate buffer, pH 5.7, 50 mM NaCl, 10% D2O, and 0.03% sodium azide' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '25 mM acetate buffer, pH 5.7, 50 mM NaCl, 10% D2O, and 0.03% sodium azide' _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 'XylA D11F/R122D' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.20 . . mM . . . . 52153 1 2 'sodium acetate' 'natural abundance' . . . . . . 25 . . mM . . . . 52153 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52153 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 52153 1 5 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 52153 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 52153 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'pH 5.7 at 295.83 K' _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' 0.05 . M 52153 1 pH 5.7 . pH 52153 1 pressure 1 . atm 52153 1 temperature 295.83 . K 52153 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52153 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52153 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52153 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52153 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52153 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52153 3 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 52153 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance III HD 700 MHz spectrometer with a QCI-F cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52153 _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 no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . TROSY 52153 1 2 '3D HNCO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . TROSY 52153 1 3 '3D HNCACB' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'TROSY, 33% NUS' 52153 1 4 '3D CBCA(CO)NH' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'TROSY, 33% NUS' 52153 1 5 '3D HN(CA)CO' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'TROSY, 33% NUS' 52153 1 6 '2D 1H-15N TROSY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52153 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52153 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Connecticut Health Center, Farmington, CT' _Computing_platform.Site_reference_ID . _Computing_platform.Details ; This study made use of NMRbox: National Center for Biomolecular NMR Data Processing and Analysis, a Biomedical Technology Research Resource (BTRR), which is supported by NIH grant P41GM111135 (NIGMS). NMRbox: A Resource for Biomolecular NMR Computation. Maciejewski, M.W., Schuyler, A.D., Gryk, M.R., Moraru, I.I., Romero, P.R., Ulrich, E.L., Eghbalnia, H.R., Livny, M., Delaglio, F., and Hoch, J.C., Biophys J., 112: 1529-1534, 2017. PMID: 28445744 | DOI: 10.1016/j.bpj.2017.03.011 ; 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 52153 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name ref_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.794 internal indirect . . . . . . 52153 1 H 1 water protons . . . . ppm 4.794 internal direct 1 . . . . . 52153 1 N 15 water protons . . . . ppm 4.794 internal indirect . . . . . . 52153 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 52153 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Xylanase A D11F/R122D' _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' . . . 52153 1 2 '3D HNCO' . . . 52153 1 3 '3D HNCACB' . . . 52153 1 4 '3D CBCA(CO)NH' . . . 52153 1 5 '3D HN(CA)CO' . . . 52153 1 6 '2D 1H-15N TROSY' . . . 52153 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 . . 52153 1 3 $software_3 . . 52153 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 4 4 MET H H 1 8.372360645 0.0005872064591 . 1 . . . . . 0 MET H . 52153 1 2 . 1 . 1 4 4 MET CA C 13 55.72468851 0.08774346384 . 1 . . . . . 0 MET CA . 52153 1 3 . 1 . 1 4 4 MET CB C 13 33.00075712 0 . 1 . . . . . 0 MET CB . 52153 1 4 . 1 . 1 4 4 MET N N 15 122.8425337 0.02731150447 . 1 . . . . . 0 MET N . 52153 1 5 . 1 . 1 5 5 ALA H H 1 8.498557697 0.0005099241702 . 1 . . . . . 1 ALA H . 52153 1 6 . 1 . 1 5 5 ALA C C 13 178.1687448 0 . 1 . . . . . 1 ALA C . 52153 1 7 . 1 . 1 5 5 ALA CA C 13 52.46507864 0.03963936187 . 1 . . . . . 1 ALA CA . 52153 1 8 . 1 . 1 5 5 ALA CB C 13 19.69953506 0 . 1 . . . . . 1 ALA CB . 52153 1 9 . 1 . 1 5 5 ALA N N 15 126.8014572 0.05840302534 . 1 . . . . . 1 ALA N . 52153 1 10 . 1 . 1 6 6 SER H H 1 8.588737526 0.0005161540883 . 1 . . . . . 2 SER H . 52153 1 11 . 1 . 1 6 6 SER C C 13 175.4404481 0 . 1 . . . . . 2 SER C . 52153 1 12 . 1 . 1 6 6 SER CA C 13 58.99475336 0.07845050945 . 1 . . . . . 2 SER CA . 52153 1 13 . 1 . 1 6 6 SER CB C 13 64.61942592 0 . 1 . . . . . 2 SER CB . 52153 1 14 . 1 . 1 6 6 SER N N 15 117.2634888 0.03683101685 . 1 . . . . . 2 SER N . 52153 1 15 . 1 . 1 7 7 THR H H 1 7.910240104 0.001242506436 . 1 . . . . . 3 THR H . 52153 1 16 . 1 . 1 7 7 THR C C 13 175.2974553 0 . 1 . . . . . 3 THR C . 52153 1 17 . 1 . 1 7 7 THR CA C 13 62.06016438 0.1053719631 . 1 . . . . . 3 THR CA . 52153 1 18 . 1 . 1 7 7 THR CB C 13 69.41514213 0 . 1 . . . . . 3 THR CB . 52153 1 19 . 1 . 1 7 7 THR N N 15 112.5192469 0.05536910226 . 1 . . . . . 3 THR N . 52153 1 20 . 1 . 1 8 8 ASP H H 1 8.049591015 0.001726284676 . 1 . . . . . 4 ASP H . 52153 1 21 . 1 . 1 8 8 ASP C C 13 175.5033361 0 . 1 . . . . . 4 ASP C . 52153 1 22 . 1 . 1 8 8 ASP CA C 13 53.52357794 0 . 1 . . . . . 4 ASP CA . 52153 1 23 . 1 . 1 8 8 ASP CB C 13 42.23864805 0 . 1 . . . . . 4 ASP CB . 52153 1 24 . 1 . 1 8 8 ASP N N 15 120.0397591 0.03446013977 . 1 . . . . . 4 ASP N . 52153 1 25 . 1 . 1 9 9 TYR H H 1 7.875746077 0.002224480644 . 1 . . . . . 5 TYR H . 52153 1 26 . 1 . 1 9 9 TYR C C 13 173.4890406 0 . 1 . . . . . 5 TYR C . 52153 1 27 . 1 . 1 9 9 TYR CA C 13 58.38728628 0.04310026073 . 1 . . . . . 5 TYR CA . 52153 1 28 . 1 . 1 9 9 TYR CB C 13 42.33980728 0 . 1 . . . . . 5 TYR CB . 52153 1 29 . 1 . 1 9 9 TYR N N 15 121.7550041 0.04370013734 . 1 . . . . . 5 TYR N . 52153 1 30 . 1 . 1 10 10 TRP H H 1 7.309940679 0.00278506887 . 1 . . . . . 6 TRP H . 52153 1 31 . 1 . 1 10 10 TRP CA C 13 54.45274002 0.07204537059 . 1 . . . . . 6 TRP CA . 52153 1 32 . 1 . 1 10 10 TRP CB C 13 32.50116866 0.052 . 1 . . . . . 6 TRP CB . 52153 1 33 . 1 . 1 10 10 TRP N N 15 132.2956432 0.08482676961 . 1 . . . . . 6 TRP N . 52153 1 34 . 1 . 1 11 11 GLN H H 1 7.955798728 0.001772870641 . 1 . . . . . 7 GLN H . 52153 1 35 . 1 . 1 11 11 GLN CA C 13 52.48599549 0 . 1 . . . . . 7 GLN CA . 52153 1 36 . 1 . 1 11 11 GLN N N 15 127.535956 0.01952931196 . 1 . . . . . 7 GLN N . 52153 1 37 . 1 . 1 12 12 ASN H H 1 7.846772918 0.001283883763 . 1 . . . . . 8 ASN H . 52153 1 38 . 1 . 1 12 12 ASN C C 13 172.6452686 0 . 1 . . . . . 8 ASN C . 52153 1 39 . 1 . 1 12 12 ASN CA C 13 52.58259188 0.000210243554 . 1 . . . . . 8 ASN CA . 52153 1 40 . 1 . 1 12 12 ASN CB C 13 37.53933256 0 . 1 . . . . . 8 ASN CB . 52153 1 41 . 1 . 1 12 12 ASN N N 15 123.9700911 0.04051861515 . 1 . . . . . 8 ASN N . 52153 1 42 . 1 . 1 13 13 TRP H H 1 8.494247751 0.001789710658 . 1 . . . . . 9 TRP H . 52153 1 43 . 1 . 1 13 13 TRP CA C 13 56.33735306 0 . 1 . . . . . 9 TRP CA . 52153 1 44 . 1 . 1 13 13 TRP N N 15 128.2119413 0.07369978151 . 1 . . . . . 9 TRP N . 52153 1 45 . 1 . 1 21 21 ASN H H 1 8.736689455 0.001621902575 . 1 . . . . . 17 ASN H . 52153 1 46 . 1 . 1 21 21 ASN CB C 13 38.74319932 0 . 1 . . . . . 17 ASN CB . 52153 1 47 . 1 . 1 21 21 ASN N N 15 126.7645295 0.07710390492 . 1 . . . . . 17 ASN N . 52153 1 48 . 1 . 1 22 22 ALA H H 1 8.769449032 0.002474986646 . 1 . . . . . 18 ALA H . 52153 1 49 . 1 . 1 22 22 ALA C C 13 176.6623518 0 . 1 . . . . . 18 ALA C . 52153 1 50 . 1 . 1 22 22 ALA CA C 13 50.80498788 0.1367527686 . 1 . . . . . 18 ALA CA . 52153 1 51 . 1 . 1 22 22 ALA N N 15 130.8506739 0.07131411662 . 1 . . . . . 18 ALA N . 52153 1 52 . 1 . 1 23 23 VAL H H 1 9.385323092 0.002121298478 . 1 . . . . . 19 VAL H . 52153 1 53 . 1 . 1 23 23 VAL C C 13 174.640841 0 . 1 . . . . . 19 VAL C . 52153 1 54 . 1 . 1 23 23 VAL CA C 13 62.15358117 0.03140293393 . 1 . . . . . 19 VAL CA . 52153 1 55 . 1 . 1 23 23 VAL CB C 13 33.82267421 0 . 1 . . . . . 19 VAL CB . 52153 1 56 . 1 . 1 23 23 VAL N N 15 125.7084963 0.05789837237 . 1 . . . . . 19 VAL N . 52153 1 57 . 1 . 1 24 24 ASN H H 1 8.306805047 0.0008169211522 . 1 . . . . . 20 ASN H . 52153 1 58 . 1 . 1 24 24 ASN CA C 13 51.67237859 0 . 1 . . . . . 20 ASN CA . 52153 1 59 . 1 . 1 24 24 ASN CB C 13 35.32080533 0 . 1 . . . . . 20 ASN CB . 52153 1 60 . 1 . 1 24 24 ASN N N 15 126.675173 0.04355309232 . 1 . . . . . 20 ASN N . 52153 1 61 . 1 . 1 25 25 GLY H H 1 7.210738009 0.003194192087 . 1 . . . . . 21 GLY H . 52153 1 62 . 1 . 1 25 25 GLY CA C 13 44.18837607 0 . 1 . . . . . 21 GLY CA . 52153 1 63 . 1 . 1 25 25 GLY N N 15 113.9014735 0.03540769604 . 1 . . . . . 21 GLY N . 52153 1 64 . 1 . 1 26 26 SER H H 1 8.32835581 0.001420238673 . 1 . . . . . 22 SER H . 52153 1 65 . 1 . 1 26 26 SER C C 13 177.2567248 0 . 1 . . . . . 22 SER C . 52153 1 66 . 1 . 1 26 26 SER CA C 13 58.64448156 0.0000006743 . 1 . . . . . 22 SER CA . 52153 1 67 . 1 . 1 26 26 SER CB C 13 63.80435074 0 . 1 . . . . . 22 SER CB . 52153 1 68 . 1 . 1 26 26 SER N N 15 113.7612362 0.05118584032 . 1 . . . . . 22 SER N . 52153 1 69 . 1 . 1 27 27 GLY H H 1 8.92597698 0.001724988288 . 1 . . . . . 23 GLY H . 52153 1 70 . 1 . 1 27 27 GLY CA C 13 47.55670111 0.04025559169 . 1 . . . . . 23 GLY CA . 52153 1 71 . 1 . 1 27 27 GLY N N 15 114.4296403 0.01547819503 . 1 . . . . . 23 GLY N . 52153 1 72 . 1 . 1 28 28 GLY H H 1 9.302241479 0.001519448194 . 1 . . . . . 24 GLY H . 52153 1 73 . 1 . 1 28 28 GLY CA C 13 46.10999049 0 . 1 . . . . . 24 GLY CA . 52153 1 74 . 1 . 1 28 28 GLY N N 15 116.7632017 0.042572866 . 1 . . . . . 24 GLY N . 52153 1 75 . 1 . 1 29 29 ASN H H 1 8.162270177 0.0006182256395 . 1 . . . . . 25 ASN H . 52153 1 76 . 1 . 1 29 29 ASN C C 13 175.9396099 0 . 1 . . . . . 25 ASN C . 52153 1 77 . 1 . 1 29 29 ASN CA C 13 54.46770216 0.08895032973 . 1 . . . . . 25 ASN CA . 52153 1 78 . 1 . 1 29 29 ASN CB C 13 42.82573424 0 . 1 . . . . . 25 ASN CB . 52153 1 79 . 1 . 1 29 29 ASN N N 15 119.6584657 0.09317275455 . 1 . . . . . 25 ASN N . 52153 1 80 . 1 . 1 30 30 TYR H H 1 9.709165564 0.001358985477 . 1 . . . . . 26 TYR H . 52153 1 81 . 1 . 1 30 30 TYR CA C 13 57.56384457 0 . 1 . . . . . 26 TYR CA . 52153 1 82 . 1 . 1 30 30 TYR CB C 13 43.02617252 0 . 1 . . . . . 26 TYR CB . 52153 1 83 . 1 . 1 30 30 TYR N N 15 125.4236639 0.02792024755 . 1 . . . . . 26 TYR N . 52153 1 84 . 1 . 1 31 31 SER H H 1 8.718528353 0.00312637928 . 1 . . . . . 27 SER H . 52153 1 85 . 1 . 1 31 31 SER CA C 13 56.6708447 0.1323993203 . 1 . . . . . 27 SER CA . 52153 1 86 . 1 . 1 31 31 SER CB C 13 66.84484753 0 . 1 . . . . . 27 SER CB . 52153 1 87 . 1 . 1 31 31 SER N N 15 112.3588188 0.05123586557 . 1 . . . . . 27 SER N . 52153 1 88 . 1 . 1 32 32 VAL H H 1 9.133080098 0.001527155067 . 1 . . . . . 28 VAL H . 52153 1 89 . 1 . 1 32 32 VAL C C 13 174.2218842 0 . 1 . . . . . 28 VAL C . 52153 1 90 . 1 . 1 32 32 VAL CA C 13 61.03029998 0 . 1 . . . . . 28 VAL CA . 52153 1 91 . 1 . 1 32 32 VAL CB C 13 34.73143702 0 . 1 . . . . . 28 VAL CB . 52153 1 92 . 1 . 1 32 32 VAL N N 15 119.4517199 0.04693758756 . 1 . . . . . 28 VAL N . 52153 1 93 . 1 . 1 33 33 ASN H H 1 8.357302713 0.002081679384 . 1 . . . . . 29 ASN H . 52153 1 94 . 1 . 1 33 33 ASN C C 13 174.3304659 0 . 1 . . . . . 29 ASN C . 52153 1 95 . 1 . 1 33 33 ASN CA C 13 53.18019131 0.06519841483 . 1 . . . . . 29 ASN CA . 52153 1 96 . 1 . 1 33 33 ASN CB C 13 41.75384206 0 . 1 . . . . . 29 ASN CB . 52153 1 97 . 1 . 1 33 33 ASN N N 15 126.7503778 0.1036541009 . 1 . . . . . 29 ASN N . 52153 1 98 . 1 . 1 41 41 VAL H H 1 8.985201364 0.0008547001049 . 1 . . . . . 37 VAL H . 52153 1 99 . 1 . 1 41 41 VAL C C 13 174.4433086 0 . 1 . . . . . 37 VAL C . 52153 1 100 . 1 . 1 41 41 VAL CA C 13 62.81198686 0 . 1 . . . . . 37 VAL CA . 52153 1 101 . 1 . 1 41 41 VAL CB C 13 35.35304265 0 . 1 . . . . . 37 VAL CB . 52153 1 102 . 1 . 1 41 41 VAL N N 15 120.3327878 0.0511291223 . 1 . . . . . 37 VAL N . 52153 1 103 . 1 . 1 42 42 VAL H H 1 8.584221928 0.002291432517 . 1 . . . . . 38 VAL H . 52153 1 104 . 1 . 1 42 42 VAL C C 13 175.0553526 0.05199999999 . 1 . . . . . 38 VAL C . 52153 1 105 . 1 . 1 42 42 VAL CA C 13 58.54903632 0.1305102715 . 1 . . . . . 38 VAL CA . 52153 1 106 . 1 . 1 42 42 VAL CB C 13 36.56918466 0 . 1 . . . . . 38 VAL CB . 52153 1 107 . 1 . 1 42 42 VAL N N 15 127.3041324 0.08783945022 . 1 . . . . . 38 VAL N . 52153 1 108 . 1 . 1 43 43 GLY H H 1 7.975764426 0.0007953444042 . 1 . . . . . 39 GLY H . 52153 1 109 . 1 . 1 43 43 GLY C C 13 170.2511832 0 . 1 . . . . . 39 GLY C . 52153 1 110 . 1 . 1 43 43 GLY CA C 13 45.55538171 0.03792907329 . 1 . . . . . 39 GLY CA . 52153 1 111 . 1 . 1 43 43 GLY N N 15 108.6825034 0.08174144569 . 1 . . . . . 39 GLY N . 52153 1 112 . 1 . 1 44 44 LYS H H 1 6.280909179 0.002108304799 . 1 . . . . . 40 LYS H . 52153 1 113 . 1 . 1 44 44 LYS CA C 13 54.51291703 0.01300276694 . 1 . . . . . 40 LYS CA . 52153 1 114 . 1 . 1 44 44 LYS CB C 13 38.66198522 0 . 1 . . . . . 40 LYS CB . 52153 1 115 . 1 . 1 44 44 LYS N N 15 116.2486014 0.09363064843 . 1 . . . . . 40 LYS N . 52153 1 116 . 1 . 1 45 45 GLY H H 1 7.970552575 0.001611979277 . 1 . . . . . 41 GLY H . 52153 1 117 . 1 . 1 45 45 GLY CA C 13 47.52232839 0.129461787 . 1 . . . . . 41 GLY CA . 52153 1 118 . 1 . 1 45 45 GLY N N 15 109.0935455 0.02811071529 . 1 . . . . . 41 GLY N . 52153 1 119 . 1 . 1 46 46 TRP H H 1 9.662048211 0.001484718967 . 1 . . . . . 42 TRP H . 52153 1 120 . 1 . 1 46 46 TRP C C 13 175.5257536 0 . 1 . . . . . 42 TRP C . 52153 1 121 . 1 . 1 46 46 TRP CA C 13 59.57268738 0 . 1 . . . . . 42 TRP CA . 52153 1 122 . 1 . 1 46 46 TRP N N 15 130.6505209 0.05168320643 . 1 . . . . . 42 TRP N . 52153 1 123 . 1 . 1 47 47 THR H H 1 10.09448633 0.001305769465 . 1 . . . . . 43 THR H . 52153 1 124 . 1 . 1 47 47 THR C C 13 175.3470487 0 . 1 . . . . . 43 THR C . 52153 1 125 . 1 . 1 47 47 THR CA C 13 66.26668082 0 . 1 . . . . . 43 THR CA . 52153 1 126 . 1 . 1 47 47 THR CB C 13 69.4189025 0 . 1 . . . . . 43 THR CB . 52153 1 127 . 1 . 1 47 47 THR N N 15 123.9448067 0.06348092797 . 1 . . . . . 43 THR N . 52153 1 128 . 1 . 1 48 48 THR H H 1 7.963695983 0.002381474531 . 1 . . . . . 44 THR H . 52153 1 129 . 1 . 1 48 48 THR CA C 13 60.93530837 0 . 1 . . . . . 44 THR CA . 52153 1 130 . 1 . 1 48 48 THR CB C 13 70.04237425 0 . 1 . . . . . 44 THR CB . 52153 1 131 . 1 . 1 48 48 THR N N 15 114.9909443 0.03851955205 . 1 . . . . . 44 THR N . 52153 1 132 . 1 . 1 49 49 GLY H H 1 8.150060811 0.001956383991 . 1 . . . . . 45 GLY H . 52153 1 133 . 1 . 1 49 49 GLY CA C 13 45.83188638 0.02382380913 . 1 . . . . . 45 GLY CA . 52153 1 134 . 1 . 1 49 49 GLY N N 15 110.7057775 0.08564230574 . 1 . . . . . 45 GLY N . 52153 1 135 . 1 . 1 50 50 SER H H 1 6.778129091 0.00229696548 . 1 . . . . . 46 SER H . 52153 1 136 . 1 . 1 50 50 SER CA C 13 52.3829511 0 . 1 . . . . . 46 SER CA . 52153 1 137 . 1 . 1 50 50 SER CB C 13 65.79682051 0 . 1 . . . . . 46 SER CB . 52153 1 138 . 1 . 1 50 50 SER N N 15 110.3446571 0.0303559942 . 1 . . . . . 46 SER N . 52153 1 139 . 1 . 1 52 52 PHE H H 1 7.200997008 0.001554179556 . 1 . . . . . 48 PHE H . 52153 1 140 . 1 . 1 52 52 PHE CA C 13 55.76675441 0.1270568993 . 1 . . . . . 48 PHE CA . 52153 1 141 . 1 . 1 52 52 PHE CB C 13 39.45345316 0 . 1 . . . . . 48 PHE CB . 52153 1 142 . 1 . 1 52 52 PHE N N 15 114.152261 0.08101409823 . 1 . . . . . 48 PHE N . 52153 1 143 . 1 . 1 53 53 ARG H H 1 6.543864805 0.002531165924 . 1 . . . . . 49 ARG H . 52153 1 144 . 1 . 1 53 53 ARG C C 13 176.3396292 0 . 1 . . . . . 49 ARG C . 52153 1 145 . 1 . 1 53 53 ARG CA C 13 56.81931185 0.05938573795 . 1 . . . . . 49 ARG CA . 52153 1 146 . 1 . 1 53 53 ARG CB C 13 31.69359233 0 . 1 . . . . . 49 ARG CB . 52153 1 147 . 1 . 1 53 53 ARG N N 15 122.6209155 0.05928349838 . 1 . . . . . 49 ARG N . 52153 1 148 . 1 . 1 54 54 THR H H 1 8.621166915 0.001140832316 . 1 . . . . . 50 THR H . 52153 1 149 . 1 . 1 54 54 THR C C 13 176.3187572 0 . 1 . . . . . 50 THR C . 52153 1 150 . 1 . 1 54 54 THR CA C 13 62.49369993 0 . 1 . . . . . 50 THR CA . 52153 1 151 . 1 . 1 54 54 THR CB C 13 69.35410762 0 . 1 . . . . . 50 THR CB . 52153 1 152 . 1 . 1 54 54 THR N N 15 125.4608275 0.05915673188 . 1 . . . . . 50 THR N . 52153 1 153 . 1 . 1 55 55 ILE H H 1 8.719576898 0.001527899191 . 1 . . . . . 51 ILE H . 52153 1 154 . 1 . 1 55 55 ILE C C 13 173.7546208 0 . 1 . . . . . 51 ILE C . 52153 1 155 . 1 . 1 55 55 ILE CA C 13 62.91329021 0.05925126555 . 1 . . . . . 51 ILE CA . 52153 1 156 . 1 . 1 55 55 ILE N N 15 129.8683111 0.07285391836 . 1 . . . . . 51 ILE N . 52153 1 157 . 1 . 1 56 56 ASN H H 1 8.562228775 0.003203472904 . 1 . . . . . 52 ASN H . 52153 1 158 . 1 . 1 56 56 ASN C C 13 172.8972354 0 . 1 . . . . . 52 ASN C . 52153 1 159 . 1 . 1 56 56 ASN CA C 13 51.12245545 0.0298389557 . 1 . . . . . 52 ASN CA . 52153 1 160 . 1 . 1 56 56 ASN CB C 13 40.16079964 0 . 1 . . . . . 52 ASN CB . 52153 1 161 . 1 . 1 56 56 ASN N N 15 126.6548589 0.03901504406 . 1 . . . . . 52 ASN N . 52153 1 162 . 1 . 1 57 57 TYR H H 1 8.60957553 0.001390173445 . 1 . . . . . 53 TYR H . 52153 1 163 . 1 . 1 57 57 TYR CA C 13 56.84804851 0.07228271132 . 1 . . . . . 53 TYR CA . 52153 1 164 . 1 . 1 57 57 TYR CB C 13 41.11941187 0 . 1 . . . . . 53 TYR CB . 52153 1 165 . 1 . 1 57 57 TYR N N 15 116.2677293 0.02374062558 . 1 . . . . . 53 TYR N . 52153 1 166 . 1 . 1 58 58 ASN H H 1 8.923859599 0.001673105458 . 1 . . . . . 54 ASN H . 52153 1 167 . 1 . 1 58 58 ASN CA C 13 53.27482555 0.211546985 . 1 . . . . . 54 ASN CA . 52153 1 168 . 1 . 1 58 58 ASN CB C 13 41.03884534 0 . 1 . . . . . 54 ASN CB . 52153 1 169 . 1 . 1 58 58 ASN N N 15 117.3298162 0.0447171031 . 1 . . . . . 54 ASN N . 52153 1 170 . 1 . 1 59 59 ALA H H 1 9.648407239 0.00240034493 . 1 . . . . . 55 ALA H . 52153 1 171 . 1 . 1 59 59 ALA C C 13 175.4681214 0 . 1 . . . . . 55 ALA C . 52153 1 172 . 1 . 1 59 59 ALA CA C 13 50.24376973 0 . 1 . . . . . 55 ALA CA . 52153 1 173 . 1 . 1 59 59 ALA CB C 13 18.3409082 0 . 1 . . . . . 55 ALA CB . 52153 1 174 . 1 . 1 59 59 ALA N N 15 133.1894127 0.04275590708 . 1 . . . . . 55 ALA N . 52153 1 175 . 1 . 1 60 60 GLY H H 1 8.29288018 0.001121232129 . 1 . . . . . 56 GLY H . 52153 1 176 . 1 . 1 60 60 GLY CA C 13 47.00630184 0.03604538515 . 1 . . . . . 56 GLY CA . 52153 1 177 . 1 . 1 60 60 GLY N N 15 116.8969104 0.05374908051 . 1 . . . . . 56 GLY N . 52153 1 178 . 1 . 1 61 61 VAL H H 1 8.195543519 0.001712637027 . 1 . . . . . 57 VAL H . 52153 1 179 . 1 . 1 61 61 VAL C C 13 175.613213 0 . 1 . . . . . 57 VAL C . 52153 1 180 . 1 . 1 61 61 VAL CA C 13 62.61570381 0.1076776141 . 1 . . . . . 57 VAL CA . 52153 1 181 . 1 . 1 61 61 VAL CB C 13 35.90048243 0 . 1 . . . . . 57 VAL CB . 52153 1 182 . 1 . 1 61 61 VAL N N 15 118.3718753 0.05182162069 . 1 . . . . . 57 VAL N . 52153 1 183 . 1 . 1 62 62 TRP H H 1 9.013774859 0.001375446805 . 1 . . . . . 58 TRP H . 52153 1 184 . 1 . 1 62 62 TRP CA C 13 56.15747033 0.006127467618 . 1 . . . . . 58 TRP CA . 52153 1 185 . 1 . 1 62 62 TRP CB C 13 31.26574521 0 . 1 . . . . . 58 TRP CB . 52153 1 186 . 1 . 1 62 62 TRP N N 15 128.340737 0.05043098977 . 1 . . . . . 58 TRP N . 52153 1 187 . 1 . 1 63 63 ALA H H 1 8.025536607 0.001320038682 . 1 . . . . . 59 ALA H . 52153 1 188 . 1 . 1 63 63 ALA C C 13 174.4478726 0 . 1 . . . . . 59 ALA C . 52153 1 189 . 1 . 1 63 63 ALA CA C 13 49.85135467 0.1133448194 . 1 . . . . . 59 ALA CA . 52153 1 190 . 1 . 1 63 63 ALA CB C 13 18.62512406 0 . 1 . . . . . 59 ALA CB . 52153 1 191 . 1 . 1 63 63 ALA N N 15 128.8694159 0.04633856877 . 1 . . . . . 59 ALA N . 52153 1 192 . 1 . 1 65 65 ASN H H 1 9.208792869 0.001809679392 . 1 . . . . . 61 ASN H . 52153 1 193 . 1 . 1 65 65 ASN C C 13 174.2552964 0 . 1 . . . . . 61 ASN C . 52153 1 194 . 1 . 1 65 65 ASN CA C 13 51.88426049 0.03156328679 . 1 . . . . . 61 ASN CA . 52153 1 195 . 1 . 1 65 65 ASN CB C 13 37.5928441 0 . 1 . . . . . 61 ASN CB . 52153 1 196 . 1 . 1 65 65 ASN N N 15 125.5102353 0.08770878421 . 1 . . . . . 61 ASN N . 52153 1 197 . 1 . 1 66 66 GLY H H 1 8.18232041 0.0009172666439 . 1 . . . . . 62 GLY H . 52153 1 198 . 1 . 1 66 66 GLY CA C 13 44.45691383 0 . 1 . . . . . 62 GLY CA . 52153 1 199 . 1 . 1 66 66 GLY N N 15 110.442766 0.02465237446 . 1 . . . . . 62 GLY N . 52153 1 200 . 1 . 1 67 67 ASN H H 1 8.885122291 0.001961616287 . 1 . . . . . 63 ASN H . 52153 1 201 . 1 . 1 67 67 ASN CA C 13 53.81861988 0 . 1 . . . . . 63 ASN CA . 52153 1 202 . 1 . 1 67 67 ASN N N 15 124.1095254 0.02774773855 . 1 . . . . . 63 ASN N . 52153 1 203 . 1 . 1 68 68 GLY H H 1 8.035993698 0.002569165147 . 1 . . . . . 64 GLY H . 52153 1 204 . 1 . 1 68 68 GLY CA C 13 46.36629417 0.02832353737 . 1 . . . . . 64 GLY CA . 52153 1 205 . 1 . 1 68 68 GLY N N 15 117.9445571 0.04468318253 . 1 . . . . . 64 GLY N . 52153 1 206 . 1 . 1 69 69 TYR H H 1 9.564827973 0.004094548441 . 1 . . . . . 65 TYR H . 52153 1 207 . 1 . 1 69 69 TYR CA C 13 54.09785117 0 . 1 . . . . . 65 TYR CA . 52153 1 208 . 1 . 1 69 69 TYR N N 15 118.4449223 0.01597168822 . 1 . . . . . 65 TYR N . 52153 1 209 . 1 . 1 70 70 LEU H H 1 7.932892391 0.005383725563 . 1 . . . . . 66 LEU H . 52153 1 210 . 1 . 1 70 70 LEU CA C 13 54.09729608 0.01990258259 . 1 . . . . . 66 LEU CA . 52153 1 211 . 1 . 1 70 70 LEU N N 15 127.1005036 0.06231604223 . 1 . . . . . 66 LEU N . 52153 1 212 . 1 . 1 71 71 THR H H 1 8.925191287 0.001204616342 . 1 . . . . . 67 THR H . 52153 1 213 . 1 . 1 71 71 THR C C 13 172.6619855 0 . 1 . . . . . 67 THR C . 52153 1 214 . 1 . 1 71 71 THR CA C 13 57.94687846 0.07001955636 . 1 . . . . . 67 THR CA . 52153 1 215 . 1 . 1 71 71 THR CB C 13 72.34299874 0 . 1 . . . . . 67 THR CB . 52153 1 216 . 1 . 1 71 71 THR N N 15 121.8083633 0.07232051059 . 1 . . . . . 67 THR N . 52153 1 217 . 1 . 1 72 72 LEU H H 1 9.295621076 0.001879652832 . 1 . . . . . 68 LEU H . 52153 1 218 . 1 . 1 72 72 LEU CA C 13 56.13686395 0 . 1 . . . . . 68 LEU CA . 52153 1 219 . 1 . 1 72 72 LEU N N 15 134.1513398 0.04838587598 . 1 . . . . . 68 LEU N . 52153 1 220 . 1 . 1 73 73 TYR H H 1 9.534889954 0.002102960049 . 1 . . . . . 69 TYR H . 52153 1 221 . 1 . 1 73 73 TYR CA C 13 56.61372312 0.06902837681 . 1 . . . . . 69 TYR CA . 52153 1 222 . 1 . 1 73 73 TYR CB C 13 43.41777321 0 . 1 . . . . . 69 TYR CB . 52153 1 223 . 1 . 1 73 73 TYR N N 15 133.6415162 0.07339556281 . 1 . . . . . 69 TYR N . 52153 1 224 . 1 . 1 74 74 GLY H H 1 6.314904224 0.001358055363 . 1 . . . . . 70 GLY H . 52153 1 225 . 1 . 1 74 74 GLY CA C 13 45.45133607 0 . 1 . . . . . 70 GLY CA . 52153 1 226 . 1 . 1 74 74 GLY N N 15 113.3123011 0.01351163227 . 1 . . . . . 70 GLY N . 52153 1 227 . 1 . 1 75 75 TRP H H 1 6.072385838 0.003021469988 . 1 . . . . . 71 TRP H . 52153 1 228 . 1 . 1 75 75 TRP CA C 13 55.21039587 0 . 1 . . . . . 71 TRP CA . 52153 1 229 . 1 . 1 75 75 TRP N N 15 111.1517868 0.0902651033 . 1 . . . . . 71 TRP N . 52153 1 230 . 1 . 1 76 76 THR H H 1 9.104103196 0.0009713333554 . 1 . . . . . 72 THR H . 52153 1 231 . 1 . 1 76 76 THR C C 13 172.2879363 0 . 1 . . . . . 72 THR C . 52153 1 232 . 1 . 1 76 76 THR CA C 13 60.77909553 0.0590585643 . 1 . . . . . 72 THR CA . 52153 1 233 . 1 . 1 76 76 THR CB C 13 72.69507426 0 . 1 . . . . . 72 THR CB . 52153 1 234 . 1 . 1 76 76 THR N N 15 113.0192113 0.07129562524 . 1 . . . . . 72 THR N . 52153 1 235 . 1 . 1 77 77 ARG H H 1 8.850896622 0.001704201648 . 1 . . . . . 73 ARG H . 52153 1 236 . 1 . 1 77 77 ARG CA C 13 55.71751895 0.2088516914 . 1 . . . . . 73 ARG CA . 52153 1 237 . 1 . 1 77 77 ARG CB C 13 33.65970562 0 . 1 . . . . . 73 ARG CB . 52153 1 238 . 1 . 1 77 77 ARG N N 15 117.3522317 0.03888538873 . 1 . . . . . 73 ARG N . 52153 1 239 . 1 . 1 78 78 SER H H 1 8.636698143 0.001297692658 . 1 . . . . . 74 SER H . 52153 1 240 . 1 . 1 78 78 SER CA C 13 57.70341643 0 . 1 . . . . . 74 SER CA . 52153 1 241 . 1 . 1 78 78 SER N N 15 111.1629304 0.03339891456 . 1 . . . . . 74 SER N . 52153 1 242 . 1 . 1 80 80 LEU H H 1 7.784871618 0.002219516187 . 1 . . . . . 76 LEU H . 52153 1 243 . 1 . 1 80 80 LEU C C 13 175.5208016 0 . 1 . . . . . 76 LEU C . 52153 1 244 . 1 . 1 80 80 LEU CA C 13 54.93058167 0 . 1 . . . . . 76 LEU CA . 52153 1 245 . 1 . 1 80 80 LEU CB C 13 42.49400716 0 . 1 . . . . . 76 LEU CB . 52153 1 246 . 1 . 1 80 80 LEU N N 15 120.05047 0.06383563855 . 1 . . . . . 76 LEU N . 52153 1 247 . 1 . 1 81 81 ILE H H 1 8.149055787 0.001635139942 . 1 . . . . . 77 ILE H . 52153 1 248 . 1 . 1 81 81 ILE CA C 13 59.15823501 0.1237607825 . 1 . . . . . 77 ILE CA . 52153 1 249 . 1 . 1 81 81 ILE CB C 13 41.7869155 0.052 . 1 . . . . . 77 ILE CB . 52153 1 250 . 1 . 1 81 81 ILE N N 15 131.0889428 0.04851593819 . 1 . . . . . 77 ILE N . 52153 1 251 . 1 . 1 82 82 GLU H H 1 7.530985583 0.002256123619 . 1 . . . . . 78 GLU H . 52153 1 252 . 1 . 1 82 82 GLU CA C 13 53.03430074 0 . 1 . . . . . 78 GLU CA . 52153 1 253 . 1 . 1 82 82 GLU N N 15 129.6465393 0.009789093882 . 1 . . . . . 78 GLU N . 52153 1 254 . 1 . 1 83 83 TYR H H 1 7.647482063 0.002367633535 . 1 . . . . . 79 TYR H . 52153 1 255 . 1 . 1 83 83 TYR CA C 13 54.42113277 0 . 1 . . . . . 79 TYR CA . 52153 1 256 . 1 . 1 83 83 TYR CB C 13 42.6159129 0 . 1 . . . . . 79 TYR CB . 52153 1 257 . 1 . 1 83 83 TYR N N 15 123.2797206 0.02877466096 . 1 . . . . . 79 TYR N . 52153 1 258 . 1 . 1 84 84 TYR H H 1 8.091972392 0.001250704661 . 1 . . . . . 80 TYR H . 52153 1 259 . 1 . 1 84 84 TYR CA C 13 56.76167456 0 . 1 . . . . . 80 TYR CA . 52153 1 260 . 1 . 1 84 84 TYR N N 15 115.1589609 0.04897568328 . 1 . . . . . 80 TYR N . 52153 1 261 . 1 . 1 85 85 VAL H H 1 7.912488833 0.004823550484 . 1 . . . . . 81 VAL H . 52153 1 262 . 1 . 1 85 85 VAL CA C 13 62.7346361 0 . 1 . . . . . 81 VAL CA . 52153 1 263 . 1 . 1 85 85 VAL N N 15 119.578979 0.04427077176 . 1 . . . . . 81 VAL N . 52153 1 264 . 1 . 1 86 86 VAL H H 1 9.609257127 0.00128504896 . 1 . . . . . 82 VAL H . 52153 1 265 . 1 . 1 86 86 VAL C C 13 175.9482814 0 . 1 . . . . . 82 VAL C . 52153 1 266 . 1 . 1 86 86 VAL CA C 13 62.98933464 0 . 1 . . . . . 82 VAL CA . 52153 1 267 . 1 . 1 86 86 VAL N N 15 127.1544288 0.03127741888 . 1 . . . . . 82 VAL N . 52153 1 268 . 1 . 1 87 87 ASP H H 1 8.399680505 0.002969789733 . 1 . . . . . 83 ASP H . 52153 1 269 . 1 . 1 87 87 ASP CA C 13 54.81109911 0.052 . 1 . . . . . 83 ASP CA . 52153 1 270 . 1 . 1 87 87 ASP N N 15 129.0949263 0.01261250447 . 1 . . . . . 83 ASP N . 52153 1 271 . 1 . 1 88 88 SER H H 1 8.213305716 0.001034794726 . 1 . . . . . 84 SER H . 52153 1 272 . 1 . 1 88 88 SER CA C 13 57.66425401 0.0608649783 . 1 . . . . . 84 SER CA . 52153 1 273 . 1 . 1 88 88 SER CB C 13 61.89181109 0 . 1 . . . . . 84 SER CB . 52153 1 274 . 1 . 1 88 88 SER N N 15 109.2491594 0.070111783 . 1 . . . . . 84 SER N . 52153 1 275 . 1 . 1 89 89 TRP H H 1 7.704674543 0.0008386261427 . 1 . . . . . 85 TRP H . 52153 1 276 . 1 . 1 89 89 TRP C C 13 175.5008768 0 . 1 . . . . . 85 TRP C . 52153 1 277 . 1 . 1 89 89 TRP CA C 13 57.50578582 0.0917374824 . 1 . . . . . 85 TRP CA . 52153 1 278 . 1 . 1 89 89 TRP CB C 13 29.71052529 0 . 1 . . . . . 85 TRP CB . 52153 1 279 . 1 . 1 89 89 TRP N N 15 120.096605 0.04156365833 . 1 . . . . . 85 TRP N . 52153 1 280 . 1 . 1 90 90 GLY H H 1 9.333942364 0.001833938159 . 1 . . . . . 86 GLY H . 52153 1 281 . 1 . 1 90 90 GLY CA C 13 44.98292405 0 . 1 . . . . . 86 GLY CA . 52153 1 282 . 1 . 1 90 90 GLY N N 15 111.3739855 0.06754730997 . 1 . . . . . 86 GLY N . 52153 1 283 . 1 . 1 91 91 THR H H 1 8.053430215 0.002737441062 . 1 . . . . . 87 THR H . 52153 1 284 . 1 . 1 91 91 THR C C 13 175.6474422 0 . 1 . . . . . 87 THR C . 52153 1 285 . 1 . 1 91 91 THR CA C 13 63.61674408 0.1219587767 . 1 . . . . . 87 THR CA . 52153 1 286 . 1 . 1 91 91 THR CB C 13 68.91282945 0 . 1 . . . . . 87 THR CB . 52153 1 287 . 1 . 1 91 91 THR N N 15 118.4741657 0.07416249741 . 1 . . . . . 87 THR N . 52153 1 288 . 1 . 1 92 92 TYR H H 1 8.175360695 0.003047505052 . 1 . . . . . 88 TYR H . 52153 1 289 . 1 . 1 92 92 TYR CA C 13 56.77430869 0.06428590462 . 1 . . . . . 88 TYR CA . 52153 1 290 . 1 . 1 92 92 TYR CB C 13 41.01352315 0 . 1 . . . . . 88 TYR CB . 52153 1 291 . 1 . 1 92 92 TYR N N 15 122.7260734 0.05698538655 . 1 . . . . . 88 TYR N . 52153 1 292 . 1 . 1 93 93 ARG H H 1 8.066552183 0.00329542206 . 1 . . . . . 89 ARG H . 52153 1 293 . 1 . 1 93 93 ARG CA C 13 51.98497202 0.1648981943 . 1 . . . . . 89 ARG CA . 52153 1 294 . 1 . 1 93 93 ARG CB C 13 30.71719162 0 . 1 . . . . . 89 ARG CB . 52153 1 295 . 1 . 1 93 93 ARG N N 15 133.0378766 0.1348236107 . 1 . . . . . 89 ARG N . 52153 1 296 . 1 . 1 95 95 THR H H 1 6.001506621 0.001331452568 . 1 . . . . . 91 THR H . 52153 1 297 . 1 . 1 95 95 THR CA C 13 58.70305896 0.00000095 . 1 . . . . . 91 THR CA . 52153 1 298 . 1 . 1 95 95 THR N N 15 106.112431 0.05178718388 . 1 . . . . . 91 THR N . 52153 1 299 . 1 . 1 96 96 GLY H H 1 5.202404392 0 . 1 . . . . . 92 GLY H . 52153 1 300 . 1 . 1 96 96 GLY N N 15 107.5675149 0 . 1 . . . . . 92 GLY N . 52153 1 301 . 1 . 1 97 97 THR H H 1 8.950139134 0.002060737019 . 1 . . . . . 93 THR H . 52153 1 302 . 1 . 1 97 97 THR C C 13 174.6916812 0 . 1 . . . . . 93 THR C . 52153 1 303 . 1 . 1 97 97 THR CA C 13 64.173262 0 . 1 . . . . . 93 THR CA . 52153 1 304 . 1 . 1 97 97 THR CB C 13 68.50676116 0 . 1 . . . . . 93 THR CB . 52153 1 305 . 1 . 1 97 97 THR N N 15 124.9705135 0.02724376798 . 1 . . . . . 93 THR N . 52153 1 306 . 1 . 1 98 98 TYR H H 1 9.088886585 0.002018405008 . 1 . . . . . 94 TYR H . 52153 1 307 . 1 . 1 98 98 TYR C C 13 176.3993961 0 . 1 . . . . . 94 TYR C . 52153 1 308 . 1 . 1 98 98 TYR CA C 13 59.826588 0.03736469722 . 1 . . . . . 94 TYR CA . 52153 1 309 . 1 . 1 98 98 TYR N N 15 131.130327 0.03326440202 . 1 . . . . . 94 TYR N . 52153 1 310 . 1 . 1 99 99 LYS H H 1 8.448853612 0.001846856808 . 1 . . . . . 95 LYS H . 52153 1 311 . 1 . 1 99 99 LYS CA C 13 53.6804314 0 . 1 . . . . . 95 LYS CA . 52153 1 312 . 1 . 1 99 99 LYS N N 15 124.9837392 0.03220931047 . 1 . . . . . 95 LYS N . 52153 1 313 . 1 . 1 100 100 GLY H H 1 5.589999438 0.001988373529 . 1 . . . . . 96 GLY H . 52153 1 314 . 1 . 1 100 100 GLY C C 13 177.9169475 0 . 1 . . . . . 96 GLY C . 52153 1 315 . 1 . 1 100 100 GLY CA C 13 44.6585582 0.0299780703 . 1 . . . . . 96 GLY CA . 52153 1 316 . 1 . 1 100 100 GLY N N 15 103.5895846 0.04288705217 . 1 . . . . . 96 GLY N . 52153 1 317 . 1 . 1 101 101 THR H H 1 8.133876073 0.001450018633 . 1 . . . . . 97 THR H . 52153 1 318 . 1 . 1 101 101 THR C C 13 174.4111173 0 . 1 . . . . . 97 THR C . 52153 1 319 . 1 . 1 101 101 THR CA C 13 60.00053169 0 . 1 . . . . . 97 THR CA . 52153 1 320 . 1 . 1 101 101 THR CB C 13 74.45308381 0 . 1 . . . . . 97 THR CB . 52153 1 321 . 1 . 1 101 101 THR N N 15 109.861376 0.04858387046 . 1 . . . . . 97 THR N . 52153 1 322 . 1 . 1 102 102 VAL H H 1 9.268706079 0.001280484818 . 1 . . . . . 98 VAL H . 52153 1 323 . 1 . 1 102 102 VAL CA C 13 59.86828033 0.05695259721 . 1 . . . . . 98 VAL CA . 52153 1 324 . 1 . 1 102 102 VAL CB C 13 34.79241124 0 . 1 . . . . . 98 VAL CB . 52153 1 325 . 1 . 1 102 102 VAL N N 15 120.2524739 0.05512773694 . 1 . . . . . 98 VAL N . 52153 1 326 . 1 . 1 103 103 LYS H H 1 8.507371525 0.001897178672 . 1 . . . . . 99 LYS H . 52153 1 327 . 1 . 1 103 103 LYS C C 13 176.5224099 0 . 1 . . . . . 99 LYS C . 52153 1 328 . 1 . 1 103 103 LYS CA C 13 55.11213187 0.1074282219 . 1 . . . . . 99 LYS CA . 52153 1 329 . 1 . 1 103 103 LYS CB C 13 33.26754221 0 . 1 . . . . . 99 LYS CB . 52153 1 330 . 1 . 1 103 103 LYS N N 15 129.4609551 0.07159489672 . 1 . . . . . 99 LYS N . 52153 1 331 . 1 . 1 104 104 SER H H 1 8.760867828 0.0005876157816 . 1 . . . . . 100 SER H . 52153 1 332 . 1 . 1 104 104 SER CA C 13 59.36173455 0.05293700143 . 1 . . . . . 100 SER CA . 52153 1 333 . 1 . 1 104 104 SER CB C 13 64.49350275 0 . 1 . . . . . 100 SER CB . 52153 1 334 . 1 . 1 104 104 SER N N 15 117.3517325 0.02705850853 . 1 . . . . . 100 SER N . 52153 1 335 . 1 . 1 105 105 ASP H H 1 9.65792963 0.002853336121 . 1 . . . . . 101 ASP H . 52153 1 336 . 1 . 1 105 105 ASP CA C 13 55.80613995 0 . 1 . . . . . 101 ASP CA . 52153 1 337 . 1 . 1 105 105 ASP CB C 13 41.67734405 0 . 1 . . . . . 101 ASP CB . 52153 1 338 . 1 . 1 105 105 ASP N N 15 124.9583147 0.0447850669 . 1 . . . . . 101 ASP N . 52153 1 339 . 1 . 1 106 106 GLY H H 1 8.8433004 0.001729200523 . 1 . . . . . 102 GLY H . 52153 1 340 . 1 . 1 106 106 GLY CA C 13 46.17155279 0.08369647223 . 1 . . . . . 102 GLY CA . 52153 1 341 . 1 . 1 106 106 GLY N N 15 106.4349664 0.01893040602 . 1 . . . . . 102 GLY N . 52153 1 342 . 1 . 1 107 107 GLY H H 1 8.198963372 0.001274871763 . 1 . . . . . 103 GLY H . 52153 1 343 . 1 . 1 107 107 GLY C C 13 172.7343052 0 . 1 . . . . . 103 GLY C . 52153 1 344 . 1 . 1 107 107 GLY CA C 13 43.35748735 0.05778490678 . 1 . . . . . 103 GLY CA . 52153 1 345 . 1 . 1 107 107 GLY N N 15 109.6530482 0.03269718884 . 1 . . . . . 103 GLY N . 52153 1 346 . 1 . 1 108 108 THR H H 1 8.231162684 0.0008906364326 . 1 . . . . . 104 THR H . 52153 1 347 . 1 . 1 108 108 THR CA C 13 62.73892338 0.06010082731 . 1 . . . . . 104 THR CA . 52153 1 348 . 1 . 1 108 108 THR CB C 13 69.93388074 0 . 1 . . . . . 104 THR CB . 52153 1 349 . 1 . 1 108 108 THR N N 15 117.3330054 0.05627536466 . 1 . . . . . 104 THR N . 52153 1 350 . 1 . 1 109 109 TYR H H 1 9.781696058 0.001782058637 . 1 . . . . . 105 TYR H . 52153 1 351 . 1 . 1 109 109 TYR C C 13 175.7115387 0.132 . 1 . . . . . 105 TYR C . 52153 1 352 . 1 . 1 109 109 TYR CA C 13 56.13926738 0.1045550536 . 1 . . . . . 105 TYR CA . 52153 1 353 . 1 . 1 109 109 TYR CB C 13 39.54716312 0 . 1 . . . . . 105 TYR CB . 52153 1 354 . 1 . 1 109 109 TYR N N 15 126.5344873 0.03260010463 . 1 . . . . . 105 TYR N . 52153 1 355 . 1 . 1 110 110 ASP H H 1 8.796642961 0.0035719496 . 1 . . . . . 106 ASP H . 52153 1 356 . 1 . 1 110 110 ASP C C 13 175.9109595 0 . 1 . . . . . 106 ASP C . 52153 1 357 . 1 . 1 110 110 ASP CA C 13 54.53149466 0.0419392679 . 1 . . . . . 106 ASP CA . 52153 1 358 . 1 . 1 110 110 ASP CB C 13 45.14324129 0 . 1 . . . . . 106 ASP CB . 52153 1 359 . 1 . 1 110 110 ASP N N 15 122.4344103 0.07815775279 . 1 . . . . . 106 ASP N . 52153 1 360 . 1 . 1 111 111 ILE H H 1 8.421578301 0.003178292752 . 1 . . . . . 107 ILE H . 52153 1 361 . 1 . 1 111 111 ILE C C 13 175.2709337 0 . 1 . . . . . 107 ILE C . 52153 1 362 . 1 . 1 111 111 ILE CA C 13 59.41357563 0 . 1 . . . . . 107 ILE CA . 52153 1 363 . 1 . 1 111 111 ILE CB C 13 39.53437697 0 . 1 . . . . . 107 ILE CB . 52153 1 364 . 1 . 1 111 111 ILE N N 15 122.2265258 0.07813420182 . 1 . . . . . 107 ILE N . 52153 1 365 . 1 . 1 112 112 TYR H H 1 9.160640857 0.004287613089 . 1 . . . . . 108 TYR H . 52153 1 366 . 1 . 1 112 112 TYR C C 13 175.5418514 0 . 1 . . . . . 108 TYR C . 52153 1 367 . 1 . 1 112 112 TYR CA C 13 54.67376632 0.02441542839 . 1 . . . . . 108 TYR CA . 52153 1 368 . 1 . 1 112 112 TYR CB C 13 43.56273045 0 . 1 . . . . . 108 TYR CB . 52153 1 369 . 1 . 1 112 112 TYR N N 15 123.4153789 0.06573250166 . 1 . . . . . 108 TYR N . 52153 1 370 . 1 . 1 113 113 THR H H 1 8.330113109 0.002099387792 . 1 . . . . . 109 THR H . 52153 1 371 . 1 . 1 113 113 THR CA C 13 60.03215696 0.09845586527 . 1 . . . . . 109 THR CA . 52153 1 372 . 1 . 1 113 113 THR CB C 13 72.07165945 0 . 1 . . . . . 109 THR CB . 52153 1 373 . 1 . 1 113 113 THR N N 15 109.6254236 0.06123941338 . 1 . . . . . 109 THR N . 52153 1 374 . 1 . 1 114 114 THR H H 1 8.804299715 0.001210319835 . 1 . . . . . 110 THR H . 52153 1 375 . 1 . 1 114 114 THR CA C 13 61.72158998 0 . 1 . . . . . 110 THR CA . 52153 1 376 . 1 . 1 114 114 THR CB C 13 73.18897748 0 . 1 . . . . . 110 THR CB . 52153 1 377 . 1 . 1 114 114 THR N N 15 115.6998337 0.03133791914 . 1 . . . . . 110 THR N . 52153 1 378 . 1 . 1 115 115 THR H H 1 8.512134093 0.001396709235 . 1 . . . . . 111 THR H . 52153 1 379 . 1 . 1 115 115 THR C C 13 172.9520954 0 . 1 . . . . . 111 THR C . 52153 1 380 . 1 . 1 115 115 THR CA C 13 62.46821992 0.05787341281 . 1 . . . . . 111 THR CA . 52153 1 381 . 1 . 1 115 115 THR CB C 13 71.22218829 0 . 1 . . . . . 111 THR CB . 52153 1 382 . 1 . 1 115 115 THR N N 15 117.9764366 0.07608200859 . 1 . . . . . 111 THR N . 52153 1 383 . 1 . 1 116 116 ARG H H 1 8.290286055 0.002108098435 . 1 . . . . . 112 ARG H . 52153 1 384 . 1 . 1 116 116 ARG C C 13 173.2299771 0 . 1 . . . . . 112 ARG C . 52153 1 385 . 1 . 1 116 116 ARG CA C 13 53.40801472 0.05826084477 . 1 . . . . . 112 ARG CA . 52153 1 386 . 1 . 1 116 116 ARG CB C 13 30.72627546 0 . 1 . . . . . 112 ARG CB . 52153 1 387 . 1 . 1 116 116 ARG N N 15 126.1731312 0.03414357962 . 1 . . . . . 112 ARG N . 52153 1 388 . 1 . 1 117 117 TYR H H 1 8.097093223 0.001851668409 . 1 . . . . . 113 TYR H . 52153 1 389 . 1 . 1 117 117 TYR C C 13 173.3820127 0 . 1 . . . . . 113 TYR C . 52153 1 390 . 1 . 1 117 117 TYR CA C 13 56.54889324 0.05828444069 . 1 . . . . . 113 TYR CA . 52153 1 391 . 1 . 1 117 117 TYR N N 15 119.6874957 0.08013202914 . 1 . . . . . 113 TYR N . 52153 1 392 . 1 . 1 118 118 ASN H H 1 8.213678615 0.00156713865 . 1 . . . . . 114 ASN H . 52153 1 393 . 1 . 1 118 118 ASN C C 13 174.4408201 0 . 1 . . . . . 114 ASN C . 52153 1 394 . 1 . 1 118 118 ASN CA C 13 54.85562455 0.06933147468 . 1 . . . . . 114 ASN CA . 52153 1 395 . 1 . 1 118 118 ASN N N 15 119.5533842 0.04570399982 . 1 . . . . . 114 ASN N . 52153 1 396 . 1 . 1 119 119 ALA H H 1 9.40007039 0.001161254103 . 1 . . . . . 115 ALA H . 52153 1 397 . 1 . 1 119 119 ALA CA C 13 50.07918789 0.007864208783 . 1 . . . . . 115 ALA CA . 52153 1 398 . 1 . 1 119 119 ALA CB C 13 22.24032395 0 . 1 . . . . . 115 ALA CB . 52153 1 399 . 1 . 1 119 119 ALA N N 15 122.778782 0.0483051174 . 1 . . . . . 115 ALA N . 52153 1 400 . 1 . 1 121 121 SER H H 1 8.859424954 0.001700816432 . 1 . . . . . 117 SER H . 52153 1 401 . 1 . 1 121 121 SER CA C 13 56.23935963 0 . 1 . . . . . 117 SER CA . 52153 1 402 . 1 . 1 121 121 SER CB C 13 68.71372426 0 . 1 . . . . . 117 SER CB . 52153 1 403 . 1 . 1 121 121 SER N N 15 115.6216859 0.02354557848 . 1 . . . . . 117 SER N . 52153 1 404 . 1 . 1 123 123 ASP H H 1 7.235713692 0.002327520536 . 1 . . . . . 119 ASP H . 52153 1 405 . 1 . 1 123 123 ASP CA C 13 54.11268355 0 . 1 . . . . . 119 ASP CA . 52153 1 406 . 1 . 1 123 123 ASP CB C 13 42.00729169 0 . 1 . . . . . 119 ASP CB . 52153 1 407 . 1 . 1 123 123 ASP N N 15 120.3326466 0.09019583462 . 1 . . . . . 119 ASP N . 52153 1 408 . 1 . 1 124 124 GLY H H 1 7.094995838 0.00208087175 . 1 . . . . . 120 GLY H . 52153 1 409 . 1 . 1 124 124 GLY C C 13 172.5127364 0 . 1 . . . . . 120 GLY C . 52153 1 410 . 1 . 1 124 124 GLY CA C 13 44.90240607 0.005825684874 . 1 . . . . . 120 GLY CA . 52153 1 411 . 1 . 1 124 124 GLY N N 15 109.1818965 0.02091814633 . 1 . . . . . 120 GLY N . 52153 1 412 . 1 . 1 125 125 ASP H H 1 8.229458754 0.0007969892337 . 1 . . . . . 121 ASP H . 52153 1 413 . 1 . 1 125 125 ASP CA C 13 55.62709665 0.0509222941 . 1 . . . . . 121 ASP CA . 52153 1 414 . 1 . 1 125 125 ASP CB C 13 41.55199699 0 . 1 . . . . . 121 ASP CB . 52153 1 415 . 1 . 1 125 125 ASP N N 15 118.6513355 0.04660504927 . 1 . . . . . 121 ASP N . 52153 1 416 . 1 . 1 126 126 ASP H H 1 8.239468013 0.001112977976 . 1 . . . . . 122 ASP H . 52153 1 417 . 1 . 1 126 126 ASP C C 13 175.5529237 0 . 1 . . . . . 122 ASP C . 52153 1 418 . 1 . 1 126 126 ASP CA C 13 53.50710778 0 . 1 . . . . . 122 ASP CA . 52153 1 419 . 1 . 1 126 126 ASP CB C 13 40.67578681 0 . 1 . . . . . 122 ASP CB . 52153 1 420 . 1 . 1 126 126 ASP N N 15 120.4324805 0.04612078387 . 1 . . . . . 122 ASP N . 52153 1 421 . 1 . 1 127 127 THR H H 1 8.721013598 0.0006598036138 . 1 . . . . . 123 THR H . 52153 1 422 . 1 . 1 127 127 THR CA C 13 60.63891343 0 . 1 . . . . . 123 THR CA . 52153 1 423 . 1 . 1 127 127 THR CB C 13 73.15121304 0 . 1 . . . . . 123 THR CB . 52153 1 424 . 1 . 1 127 127 THR N N 15 114.1981376 0.03553354629 . 1 . . . . . 123 THR N . 52153 1 425 . 1 . 1 128 128 THR H H 1 8.210738155 0.001783671022 . 1 . . . . . 124 THR H . 52153 1 426 . 1 . 1 128 128 THR CA C 13 60.62973819 0.04577950703 . 1 . . . . . 124 THR CA . 52153 1 427 . 1 . 1 128 128 THR CB C 13 71.51305849 0 . 1 . . . . . 124 THR CB . 52153 1 428 . 1 . 1 128 128 THR N N 15 117.8619936 0.04087927328 . 1 . . . . . 124 THR N . 52153 1 429 . 1 . 1 129 129 PHE H H 1 8.088856873 0.00137042122 . 1 . . . . . 125 PHE H . 52153 1 430 . 1 . 1 129 129 PHE C C 13 172.8230681 0 . 1 . . . . . 125 PHE C . 52153 1 431 . 1 . 1 129 129 PHE CA C 13 56.15375307 0.08611472548 . 1 . . . . . 125 PHE CA . 52153 1 432 . 1 . 1 129 129 PHE CB C 13 39.62911857 0 . 1 . . . . . 125 PHE CB . 52153 1 433 . 1 . 1 129 129 PHE N N 15 122.2998664 0.03789137258 . 1 . . . . . 125 PHE N . 52153 1 434 . 1 . 1 130 130 THR H H 1 7.379815545 0.001878517291 . 1 . . . . . 126 THR H . 52153 1 435 . 1 . 1 130 130 THR CA C 13 62.33750178 0.02406065103 . 1 . . . . . 126 THR CA . 52153 1 436 . 1 . 1 130 130 THR CB C 13 70.34722971 0 . 1 . . . . . 126 THR CB . 52153 1 437 . 1 . 1 130 130 THR N N 15 117.3004183 0.05864963059 . 1 . . . . . 126 THR N . 52153 1 438 . 1 . 1 131 131 GLN H H 1 8.989976602 0.00190786376 . 1 . . . . . 127 GLN H . 52153 1 439 . 1 . 1 131 131 GLN C C 13 175.958873 0 . 1 . . . . . 127 GLN C . 52153 1 440 . 1 . 1 131 131 GLN CA C 13 53.36678862 0.2161922989 . 1 . . . . . 127 GLN CA . 52153 1 441 . 1 . 1 131 131 GLN CB C 13 31.73744351 0 . 1 . . . . . 127 GLN CB . 52153 1 442 . 1 . 1 131 131 GLN N N 15 122.3861382 0.06251991598 . 1 . . . . . 127 GLN N . 52153 1 443 . 1 . 1 132 132 TYR H H 1 8.066324719 0.002925036202 . 1 . . . . . 128 TYR H . 52153 1 444 . 1 . 1 132 132 TYR CA C 13 52.00574068 0 . 1 . . . . . 128 TYR CA . 52153 1 445 . 1 . 1 132 132 TYR N N 15 122.7809383 0.03029157897 . 1 . . . . . 128 TYR N . 52153 1 446 . 1 . 1 133 133 TRP H H 1 8.601046548 0.0009204844157 . 1 . . . . . 129 TRP H . 52153 1 447 . 1 . 1 133 133 TRP C C 13 177.5361741 0 . 1 . . . . . 129 TRP C . 52153 1 448 . 1 . 1 133 133 TRP CA C 13 55.97654274 0.04475038295 . 1 . . . . . 129 TRP CA . 52153 1 449 . 1 . 1 133 133 TRP CB C 13 32.61321602 0 . 1 . . . . . 129 TRP CB . 52153 1 450 . 1 . 1 133 133 TRP N N 15 118.4145049 0.0538665532 . 1 . . . . . 129 TRP N . 52153 1 451 . 1 . 1 134 134 SER H H 1 9.040588103 0.001985994124 . 1 . . . . . 130 SER H . 52153 1 452 . 1 . 1 134 134 SER CA C 13 58.4951455 0.1099127702 . 1 . . . . . 130 SER CA . 52153 1 453 . 1 . 1 134 134 SER N N 15 120.6593503 0.02185760605 . 1 . . . . . 130 SER N . 52153 1 454 . 1 . 1 135 135 VAL H H 1 10.26758254 0.002037139234 . 1 . . . . . 131 VAL H . 52153 1 455 . 1 . 1 135 135 VAL C C 13 176.1712347 0 . 1 . . . . . 131 VAL C . 52153 1 456 . 1 . 1 135 135 VAL CA C 13 61.44348112 0 . 1 . . . . . 131 VAL CA . 52153 1 457 . 1 . 1 135 135 VAL CB C 13 35.41030106 0.132 . 1 . . . . . 131 VAL CB . 52153 1 458 . 1 . 1 135 135 VAL N N 15 124.9666371 0.03919478839 . 1 . . . . . 131 VAL N . 52153 1 459 . 1 . 1 136 136 ARG H H 1 9.026127426 0.005704439405 . 1 . . . . . 132 ARG H . 52153 1 460 . 1 . 1 136 136 ARG C C 13 177.9721104 0 . 1 . . . . . 132 ARG C . 52153 1 461 . 1 . 1 136 136 ARG CA C 13 59.12341094 0.1470246281 . 1 . . . . . 132 ARG CA . 52153 1 462 . 1 . 1 136 136 ARG N N 15 137.0002498 0.06693723566 . 1 . . . . . 132 ARG N . 52153 1 463 . 1 . 1 137 137 GLN H H 1 9.00930084 0.002578460004 . 1 . . . . . 133 GLN H . 52153 1 464 . 1 . 1 137 137 GLN C C 13 176.6718339 0 . 1 . . . . . 133 GLN C . 52153 1 465 . 1 . 1 137 137 GLN CA C 13 59.84458979 0.1302232484 . 1 . . . . . 133 GLN CA . 52153 1 466 . 1 . 1 137 137 GLN N N 15 122.723639 0.06421416638 . 1 . . . . . 133 GLN N . 52153 1 467 . 1 . 1 138 138 SER H H 1 7.659775873 0.0006619242142 . 1 . . . . . 134 SER H . 52153 1 468 . 1 . 1 138 138 SER C C 13 174.4341716 0.0000019 . 1 . . . . . 134 SER C . 52153 1 469 . 1 . 1 138 138 SER CA C 13 56.39610967 0.005568160435 . 1 . . . . . 134 SER CA . 52153 1 470 . 1 . 1 138 138 SER CB C 13 65.69258532 0 . 1 . . . . . 134 SER CB . 52153 1 471 . 1 . 1 138 138 SER N N 15 110.5877873 0.03868760654 . 1 . . . . . 134 SER N . 52153 1 472 . 1 . 1 139 139 LYS H H 1 8.699467274 0.001131059599 . 1 . . . . . 135 LYS H . 52153 1 473 . 1 . 1 139 139 LYS C C 13 177.1174618 0 . 1 . . . . . 135 LYS C . 52153 1 474 . 1 . 1 139 139 LYS CA C 13 58.77266046 0.1353663849 . 1 . . . . . 135 LYS CA . 52153 1 475 . 1 . 1 139 139 LYS CB C 13 32.76379148 0 . 1 . . . . . 135 LYS CB . 52153 1 476 . 1 . 1 139 139 LYS N N 15 125.5078494 0.08852677679 . 1 . . . . . 135 LYS N . 52153 1 477 . 1 . 1 140 140 ARG H H 1 9.024480672 0.002512840105 . 1 . . . . . 136 ARG H . 52153 1 478 . 1 . 1 140 140 ARG CA C 13 55.14709411 0 . 1 . . . . . 136 ARG CA . 52153 1 479 . 1 . 1 140 140 ARG N N 15 127.6907064 0.05373886998 . 1 . . . . . 136 ARG N . 52153 1 480 . 1 . 1 142 142 THR H H 1 8.535401794 0.0005791926101 . 1 . . . . . 138 THR H . 52153 1 481 . 1 . 1 142 142 THR CA C 13 60.54889593 0 . 1 . . . . . 138 THR CA . 52153 1 482 . 1 . 1 142 142 THR CB C 13 70.36703081 0 . 1 . . . . . 138 THR CB . 52153 1 483 . 1 . 1 142 142 THR N N 15 114.7877712 0.05359021428 . 1 . . . . . 138 THR N . 52153 1 484 . 1 . 1 143 143 GLY H H 1 9.105663634 0.002590504999 . 1 . . . . . 139 GLY H . 52153 1 485 . 1 . 1 143 143 GLY CA C 13 45.75259961 0.02280805366 . 1 . . . . . 139 GLY CA . 52153 1 486 . 1 . 1 143 143 GLY N N 15 114.1079811 0.0347199819 . 1 . . . . . 139 GLY N . 52153 1 487 . 1 . 1 144 144 SER H H 1 7.494157624 0.001131021896 . 1 . . . . . 140 SER H . 52153 1 488 . 1 . 1 144 144 SER CA C 13 56.37993936 0.07277771947 . 1 . . . . . 140 SER CA . 52153 1 489 . 1 . 1 144 144 SER CB C 13 65.34939489 0 . 1 . . . . . 140 SER CB . 52153 1 490 . 1 . 1 144 144 SER N N 15 113.9504079 0.02634200027 . 1 . . . . . 140 SER N . 52153 1 491 . 1 . 1 145 145 ASN H H 1 8.741873904 0.001954890902 . 1 . . . . . 141 ASN H . 52153 1 492 . 1 . 1 145 145 ASN C C 13 174.7710368 0.0000019 . 1 . . . . . 141 ASN C . 52153 1 493 . 1 . 1 145 145 ASN CA C 13 54.53479003 0.005108389391 . 1 . . . . . 141 ASN CA . 52153 1 494 . 1 . 1 145 145 ASN CB C 13 37.13314018 0 . 1 . . . . . 141 ASN CB . 52153 1 495 . 1 . 1 145 145 ASN N N 15 122.5798286 0.01593931317 . 1 . . . . . 141 ASN N . 52153 1 496 . 1 . 1 146 146 ALA H H 1 9.409248396 0.003263980002 . 1 . . . . . 142 ALA H . 52153 1 497 . 1 . 1 146 146 ALA C C 13 176.2512953 0 . 1 . . . . . 142 ALA C . 52153 1 498 . 1 . 1 146 146 ALA CA C 13 51.39353726 0.1963196181 . 1 . . . . . 142 ALA CA . 52153 1 499 . 1 . 1 146 146 ALA CB C 13 21.26307959 0 . 1 . . . . . 142 ALA CB . 52153 1 500 . 1 . 1 146 146 ALA N N 15 130.5426903 0.06246799217 . 1 . . . . . 142 ALA N . 52153 1 501 . 1 . 1 147 147 THR H H 1 7.299265207 0.001899703204 . 1 . . . . . 143 THR H . 52153 1 502 . 1 . 1 147 147 THR C C 13 176.1123014 0 . 1 . . . . . 143 THR C . 52153 1 503 . 1 . 1 147 147 THR CA C 13 60.71957382 0.0390470992 . 1 . . . . . 143 THR CA . 52153 1 504 . 1 . 1 147 147 THR CB C 13 72.43563908 0 . 1 . . . . . 143 THR CB . 52153 1 505 . 1 . 1 147 147 THR N N 15 111.8586121 0.03148268004 . 1 . . . . . 143 THR N . 52153 1 506 . 1 . 1 148 148 ILE H H 1 9.473814357 0.001421007749 . 1 . . . . . 144 ILE H . 52153 1 507 . 1 . 1 148 148 ILE C C 13 175.9536448 0 . 1 . . . . . 144 ILE C . 52153 1 508 . 1 . 1 148 148 ILE CA C 13 61.27825168 0.1179145963 . 1 . . . . . 144 ILE CA . 52153 1 509 . 1 . 1 148 148 ILE CB C 13 41.17951522 0 . 1 . . . . . 144 ILE CB . 52153 1 510 . 1 . 1 148 148 ILE N N 15 125.1381877 0.07583649836 . 1 . . . . . 144 ILE N . 52153 1 511 . 1 . 1 149 149 THR H H 1 10.59340185 0.001334550898 . 1 . . . . . 145 THR H . 52153 1 512 . 1 . 1 149 149 THR CA C 13 61.57426473 0 . 1 . . . . . 145 THR CA . 52153 1 513 . 1 . 1 149 149 THR N N 15 131.9384148 0.04128284869 . 1 . . . . . 145 THR N . 52153 1 514 . 1 . 1 150 150 PHE H H 1 7.568321635 0.003087106423 . 1 . . . . . 146 PHE H . 52153 1 515 . 1 . 1 150 150 PHE CA C 13 59.93132672 0.01042804329 . 1 . . . . . 146 PHE CA . 52153 1 516 . 1 . 1 150 150 PHE CB C 13 39.52179075 0.052 . 1 . . . . . 146 PHE CB . 52153 1 517 . 1 . 1 150 150 PHE N N 15 128.6085836 0.01700185408 . 1 . . . . . 146 PHE N . 52153 1 518 . 1 . 1 151 151 SER H H 1 8.964013657 0.003321536035 . 1 . . . . . 147 SER H . 52153 1 519 . 1 . 1 151 151 SER CA C 13 61.10104518 0.1961249927 . 1 . . . . . 147 SER CA . 52153 1 520 . 1 . 1 151 151 SER CB C 13 62.30765097 0 . 1 . . . . . 147 SER CB . 52153 1 521 . 1 . 1 151 151 SER N N 15 115.0948499 0.08068524955 . 1 . . . . . 147 SER N . 52153 1 522 . 1 . 1 152 152 ASN H H 1 7.20791865 0.001382944838 . 1 . . . . . 148 ASN H . 52153 1 523 . 1 . 1 152 152 ASN C C 13 179.2421349 0 . 1 . . . . . 148 ASN C . 52153 1 524 . 1 . 1 152 152 ASN CA C 13 55.22164786 0.08202475638 . 1 . . . . . 148 ASN CA . 52153 1 525 . 1 . 1 152 152 ASN CB C 13 36.27651467 0 . 1 . . . . . 148 ASN CB . 52153 1 526 . 1 . 1 152 152 ASN N N 15 118.6919401 0.09074792169 . 1 . . . . . 148 ASN N . 52153 1 527 . 1 . 1 153 153 HIS H H 1 6.685294072 0.0009305811735 . 1 . . . . . 149 HIS H . 52153 1 528 . 1 . 1 153 153 HIS C C 13 174.8152432 0 . 1 . . . . . 149 HIS C . 52153 1 529 . 1 . 1 153 153 HIS CA C 13 59.60343447 0.02351917243 . 1 . . . . . 149 HIS CA . 52153 1 530 . 1 . 1 153 153 HIS N N 15 122.6897793 0.05143365062 . 1 . . . . . 149 HIS N . 52153 1 531 . 1 . 1 154 154 VAL H H 1 7.179803137 0.001602654096 . 1 . . . . . 150 VAL H . 52153 1 532 . 1 . 1 154 154 VAL C C 13 180.0330385 0 . 1 . . . . . 150 VAL C . 52153 1 533 . 1 . 1 154 154 VAL CA C 13 66.72780343 0.1596775986 . 1 . . . . . 150 VAL CA . 52153 1 534 . 1 . 1 154 154 VAL CB C 13 31.65472437 0 . 1 . . . . . 150 VAL CB . 52153 1 535 . 1 . 1 154 154 VAL N N 15 117.9718722 0.05907095449 . 1 . . . . . 150 VAL N . 52153 1 536 . 1 . 1 155 155 ASN H H 1 7.97289743 0.001127209407 . 1 . . . . . 151 ASN H . 52153 1 537 . 1 . 1 155 155 ASN CA C 13 56.1200281 0.07320131734 . 1 . . . . . 151 ASN CA . 52153 1 538 . 1 . 1 155 155 ASN CB C 13 37.79262588 0 . 1 . . . . . 151 ASN CB . 52153 1 539 . 1 . 1 155 155 ASN N N 15 117.0171645 0.05809765566 . 1 . . . . . 151 ASN N . 52153 1 540 . 1 . 1 156 156 ALA H H 1 7.325855113 0.001896107244 . 1 . . . . . 152 ALA H . 52153 1 541 . 1 . 1 156 156 ALA C C 13 181.4673067 0 . 1 . . . . . 152 ALA C . 52153 1 542 . 1 . 1 156 156 ALA CA C 13 55.10558371 0.1333431648 . 1 . . . . . 152 ALA CA . 52153 1 543 . 1 . 1 156 156 ALA CB C 13 18.45270096 0 . 1 . . . . . 152 ALA CB . 52153 1 544 . 1 . 1 156 156 ALA N N 15 125.5826983 0.03685296098 . 1 . . . . . 152 ALA N . 52153 1 545 . 1 . 1 157 157 TRP H H 1 9.248695566 0.0007957917622 . 1 . . . . . 153 TRP H . 52153 1 546 . 1 . 1 157 157 TRP CA C 13 58.6797948 0.07020061449 . 1 . . . . . 153 TRP CA . 52153 1 547 . 1 . 1 157 157 TRP CB C 13 27.61820358 0.000000337 . 1 . . . . . 153 TRP CB . 52153 1 548 . 1 . 1 157 157 TRP N N 15 122.876856 0.05411245152 . 1 . . . . . 153 TRP N . 52153 1 549 . 1 . 1 158 158 LYS H H 1 8.310882303 0.001986606776 . 1 . . . . . 154 LYS H . 52153 1 550 . 1 . 1 158 158 LYS C C 13 180.5844637 0.0000019 . 1 . . . . . 154 LYS C . 52153 1 551 . 1 . 1 158 158 LYS CA C 13 60.63175074 0 . 1 . . . . . 154 LYS CA . 52153 1 552 . 1 . 1 158 158 LYS CB C 13 32.40220316 0 . 1 . . . . . 154 LYS CB . 52153 1 553 . 1 . 1 158 158 LYS N N 15 122.5771677 0.00393190703 . 1 . . . . . 154 LYS N . 52153 1 554 . 1 . 1 159 159 SER H H 1 7.743638026 0.0007660611927 . 1 . . . . . 155 SER H . 52153 1 555 . 1 . 1 159 159 SER CA C 13 61.06680621 0.01509550033 . 1 . . . . . 155 SER CA . 52153 1 556 . 1 . 1 159 159 SER CB C 13 62.81682119 0 . 1 . . . . . 155 SER CB . 52153 1 557 . 1 . 1 159 159 SER N N 15 116.9340496 0.03959653573 . 1 . . . . . 155 SER N . 52153 1 558 . 1 . 1 160 160 HIS H H 1 7.497710092 0.001531634449 . 1 . . . . . 156 HIS H . 52153 1 559 . 1 . 1 160 160 HIS C C 13 174.7594861 0 . 1 . . . . . 156 HIS C . 52153 1 560 . 1 . 1 160 160 HIS CA C 13 55.44231206 0.02814758021 . 1 . . . . . 156 HIS CA . 52153 1 561 . 1 . 1 160 160 HIS CB C 13 28.97469917 0 . 1 . . . . . 156 HIS CB . 52153 1 562 . 1 . 1 160 160 HIS N N 15 118.9423027 0.01801298787 . 1 . . . . . 156 HIS N . 52153 1 563 . 1 . 1 161 161 GLY H H 1 7.817200706 0.001431854105 . 1 . . . . . 157 GLY H . 52153 1 564 . 1 . 1 161 161 GLY CA C 13 46.17922626 0.02019460602 . 1 . . . . . 157 GLY CA . 52153 1 565 . 1 . 1 161 161 GLY N N 15 108.2294794 0.04019545389 . 1 . . . . . 157 GLY N . 52153 1 566 . 1 . 1 162 162 MET H H 1 7.781472461 0.002586248397 . 1 . . . . . 158 MET H . 52153 1 567 . 1 . 1 162 162 MET C C 13 173.7831911 0 . 1 . . . . . 158 MET C . 52153 1 568 . 1 . 1 162 162 MET CA C 13 54.03831724 0.009549724518 . 1 . . . . . 158 MET CA . 52153 1 569 . 1 . 1 162 162 MET CB C 13 33.17327848 0 . 1 . . . . . 158 MET CB . 52153 1 570 . 1 . 1 162 162 MET N N 15 122.3407334 0.04073288682 . 1 . . . . . 158 MET N . 52153 1 571 . 1 . 1 163 163 ASN H H 1 8.083821155 0.002529871412 . 1 . . . . . 159 ASN H . 52153 1 572 . 1 . 1 163 163 ASN C C 13 177.0423273 0 . 1 . . . . . 159 ASN C . 52153 1 573 . 1 . 1 163 163 ASN CA C 13 52.94325821 0 . 1 . . . . . 159 ASN CA . 52153 1 574 . 1 . 1 163 163 ASN CB C 13 39.99877337 0 . 1 . . . . . 159 ASN CB . 52153 1 575 . 1 . 1 163 163 ASN N N 15 120.4797027 0.0603084078 . 1 . . . . . 159 ASN N . 52153 1 576 . 1 . 1 164 164 LEU H H 1 9.214938157 0.002497443609 . 1 . . . . . 160 LEU H . 52153 1 577 . 1 . 1 164 164 LEU CA C 13 54.59034913 0 . 1 . . . . . 160 LEU CA . 52153 1 578 . 1 . 1 164 164 LEU N N 15 129.5633979 0.03522080806 . 1 . . . . . 160 LEU N . 52153 1 579 . 1 . 1 165 165 GLY H H 1 7.063206204 0.003268414814 . 1 . . . . . 161 GLY H . 52153 1 580 . 1 . 1 165 165 GLY CA C 13 45.26709453 0.08386919468 . 1 . . . . . 161 GLY CA . 52153 1 581 . 1 . 1 165 165 GLY N N 15 106.3794308 0.03423884601 . 1 . . . . . 161 GLY N . 52153 1 582 . 1 . 1 166 166 SER H H 1 7.452870987 0.001578779441 . 1 . . . . . 162 SER H . 52153 1 583 . 1 . 1 166 166 SER CA C 13 58.78903401 0 . 1 . . . . . 162 SER CA . 52153 1 584 . 1 . 1 166 166 SER CB C 13 64.28763829 0 . 1 . . . . . 162 SER CB . 52153 1 585 . 1 . 1 166 166 SER N N 15 109.8321584 0.02901131678 . 1 . . . . . 162 SER N . 52153 1 586 . 1 . 1 167 167 ASN H H 1 7.716816543 0.002532609625 . 1 . . . . . 163 ASN H . 52153 1 587 . 1 . 1 167 167 ASN C C 13 174.8578935 0 . 1 . . . . . 163 ASN C . 52153 1 588 . 1 . 1 167 167 ASN CA C 13 51.70085929 0.04433602481 . 1 . . . . . 163 ASN CA . 52153 1 589 . 1 . 1 167 167 ASN CB C 13 40.06702269 0 . 1 . . . . . 163 ASN CB . 52153 1 590 . 1 . 1 167 167 ASN N N 15 121.7148317 0.03433294616 . 1 . . . . . 163 ASN N . 52153 1 591 . 1 . 1 168 168 TRP H H 1 9.101196106 0.001256702962 . 1 . . . . . 164 TRP H . 52153 1 592 . 1 . 1 168 168 TRP CA C 13 60.13152173 0 . 1 . . . . . 164 TRP CA . 52153 1 593 . 1 . 1 168 168 TRP N N 15 128.6806881 0.02765809239 . 1 . . . . . 164 TRP N . 52153 1 594 . 1 . 1 169 169 ALA H H 1 7.348533167 0.002310637552 . 1 . . . . . 165 ALA H . 52153 1 595 . 1 . 1 169 169 ALA C C 13 175.5272519 0.05629165123 . 1 . . . . . 165 ALA C . 52153 1 596 . 1 . 1 169 169 ALA CA C 13 49.8939071 0 . 1 . . . . . 165 ALA CA . 52153 1 597 . 1 . 1 169 169 ALA CB C 13 17.97614366 0 . 1 . . . . . 165 ALA CB . 52153 1 598 . 1 . 1 169 169 ALA N N 15 127.461548 0.08144682137 . 1 . . . . . 165 ALA N . 52153 1 599 . 1 . 1 170 170 TYR H H 1 6.102837791 0.002023301968 . 1 . . . . . 166 TYR H . 52153 1 600 . 1 . 1 170 170 TYR CA C 13 57.54304315 0.0984444109 . 1 . . . . . 166 TYR CA . 52153 1 601 . 1 . 1 170 170 TYR CB C 13 38.7606435 0 . 1 . . . . . 166 TYR CB . 52153 1 602 . 1 . 1 170 170 TYR N N 15 116.230197 0.06287131752 . 1 . . . . . 166 TYR N . 52153 1 603 . 1 . 1 171 171 GLN H H 1 8.552513148 0.002575209687 . 1 . . . . . 167 GLN H . 52153 1 604 . 1 . 1 171 171 GLN C C 13 175.9233019 0 . 1 . . . . . 167 GLN C . 52153 1 605 . 1 . 1 171 171 GLN CA C 13 55.15879569 0 . 1 . . . . . 167 GLN CA . 52153 1 606 . 1 . 1 171 171 GLN N N 15 123.5071886 0.09819377543 . 1 . . . . . 167 GLN N . 52153 1 607 . 1 . 1 172 172 VAL H H 1 10.06295566 0.002087675108 . 1 . . . . . 168 VAL H . 52153 1 608 . 1 . 1 172 172 VAL C C 13 173.7166062 0 . 1 . . . . . 168 VAL C . 52153 1 609 . 1 . 1 172 172 VAL CA C 13 59.08582663 0 . 1 . . . . . 168 VAL CA . 52153 1 610 . 1 . 1 172 172 VAL N N 15 120.1292637 0.06086686991 . 1 . . . . . 168 VAL N . 52153 1 611 . 1 . 1 173 173 MET H H 1 8.491738449 0.0005122191379 . 1 . . . . . 169 MET H . 52153 1 612 . 1 . 1 173 173 MET CA C 13 54.82348686 0.0000006743 . 1 . . . . . 169 MET CA . 52153 1 613 . 1 . 1 173 173 MET N N 15 123.0280584 0.03042341523 . 1 . . . . . 169 MET N . 52153 1 614 . 1 . 1 174 174 ALA H H 1 9.701799291 0.002209666513 . 1 . . . . . 170 ALA H . 52153 1 615 . 1 . 1 174 174 ALA C C 13 176.5293439 0 . 1 . . . . . 170 ALA C . 52153 1 616 . 1 . 1 174 174 ALA CA C 13 52.19120052 0.05261187994 . 1 . . . . . 170 ALA CA . 52153 1 617 . 1 . 1 174 174 ALA CB C 13 23.51428003 0 . 1 . . . . . 170 ALA CB . 52153 1 618 . 1 . 1 174 174 ALA N N 15 134.9093268 0.05599454127 . 1 . . . . . 170 ALA N . 52153 1 619 . 1 . 1 175 175 THR H H 1 9.017030902 0.002153232077 . 1 . . . . . 171 THR H . 52153 1 620 . 1 . 1 175 175 THR CA C 13 62.63582557 0.1235071152 . 1 . . . . . 171 THR CA . 52153 1 621 . 1 . 1 175 175 THR N N 15 114.6452651 0.04260067507 . 1 . . . . . 171 THR N . 52153 1 622 . 1 . 1 176 176 GLU H H 1 8.739432812 0.002123279662 . 1 . . . . . 172 GLU H . 52153 1 623 . 1 . 1 176 176 GLU C C 13 174.3664684 0 . 1 . . . . . 172 GLU C . 52153 1 624 . 1 . 1 176 176 GLU CA C 13 52.43465742 0.04896099681 . 1 . . . . . 172 GLU CA . 52153 1 625 . 1 . 1 176 176 GLU CB C 13 32.34813694 0 . 1 . . . . . 172 GLU CB . 52153 1 626 . 1 . 1 176 176 GLU N N 15 126.6177828 0.06933624279 . 1 . . . . . 172 GLU N . 52153 1 627 . 1 . 1 177 177 GLY H H 1 5.91285149 0 . 1 . . . . . 173 GLY H . 52153 1 628 . 1 . 1 177 177 GLY N N 15 107.8822916 0 . 1 . . . . . 173 GLY N . 52153 1 629 . 1 . 1 183 183 SER H H 1 6.351067848 0.00141861872 . 1 . . . . . 179 SER H . 52153 1 630 . 1 . 1 183 183 SER CA C 13 57.71425897 0.1225456041 . 1 . . . . . 179 SER CA . 52153 1 631 . 1 . 1 183 183 SER CB C 13 67.01571423 0 . 1 . . . . . 179 SER CB . 52153 1 632 . 1 . 1 183 183 SER N N 15 112.5037236 0.05514748094 . 1 . . . . . 179 SER N . 52153 1 633 . 1 . 1 184 184 SER H H 1 9.43427305 0.001451025163 . 1 . . . . . 180 SER H . 52153 1 634 . 1 . 1 184 184 SER CA C 13 57.07142826 0.0003113224488 . 1 . . . . . 180 SER CA . 52153 1 635 . 1 . 1 184 184 SER CB C 13 67.13912974 0 . 1 . . . . . 180 SER CB . 52153 1 636 . 1 . 1 184 184 SER N N 15 116.8847736 0.06873896343 . 1 . . . . . 180 SER N . 52153 1 637 . 1 . 1 185 185 ASN H H 1 9.144366683 0.00193303132 . 1 . . . . . 181 ASN H . 52153 1 638 . 1 . 1 185 185 ASN CA C 13 54.92596145 0 . 1 . . . . . 181 ASN CA . 52153 1 639 . 1 . 1 185 185 ASN N N 15 126.1099325 0.01427770723 . 1 . . . . . 181 ASN N . 52153 1 640 . 1 . 1 186 186 VAL H H 1 8.557184505 0.001052407331 . 1 . . . . . 182 VAL H . 52153 1 641 . 1 . 1 186 186 VAL C C 13 173.7854293 0 . 1 . . . . . 182 VAL C . 52153 1 642 . 1 . 1 186 186 VAL CA C 13 61.07061244 0.04881942567 . 1 . . . . . 182 VAL CA . 52153 1 643 . 1 . 1 186 186 VAL CB C 13 36.57581219 0 . 1 . . . . . 182 VAL CB . 52153 1 644 . 1 . 1 186 186 VAL N N 15 126.0995704 0.02656764564 . 1 . . . . . 182 VAL N . 52153 1 645 . 1 . 1 187 187 THR H H 1 8.508881618 0.004015170787 . 1 . . . . . 183 THR H . 52153 1 646 . 1 . 1 187 187 THR CA C 13 62.17900909 0 . 1 . . . . . 183 THR CA . 52153 1 647 . 1 . 1 187 187 THR CB C 13 70.69877714 0 . 1 . . . . . 183 THR CB . 52153 1 648 . 1 . 1 187 187 THR N N 15 123.3640412 0.06184892216 . 1 . . . . . 183 THR N . 52153 1 649 . 1 . 1 188 188 VAL H H 1 8.516686039 0.003409354357 . 1 . . . . . 184 VAL H . 52153 1 650 . 1 . 1 188 188 VAL C C 13 174.56049 0 . 1 . . . . . 184 VAL C . 52153 1 651 . 1 . 1 188 188 VAL CA C 13 61.48963422 0.1812307445 . 1 . . . . . 184 VAL CA . 52153 1 652 . 1 . 1 188 188 VAL CB C 13 35.89837448 0 . 1 . . . . . 184 VAL CB . 52153 1 653 . 1 . 1 188 188 VAL N N 15 128.9081444 0.09641773129 . 1 . . . . . 184 VAL N . 52153 1 654 . 1 . 1 189 189 TRP H H 1 9.36290629 0.001937818596 . 1 . . . . . 185 TRP H . 52153 1 655 . 1 . 1 189 189 TRP C C 13 178.5975347 0 . 1 . . . . . 185 TRP C . 52153 1 656 . 1 . 1 189 189 TRP CA C 13 60.5776535 0.1028259216 . 1 . . . . . 185 TRP CA . 52153 1 657 . 1 . 1 189 189 TRP CB C 13 30.64251574 0 . 1 . . . . . 185 TRP CB . 52153 1 658 . 1 . 1 189 189 TRP N N 15 132.2036181 0.04950478255 . 1 . . . . . 185 TRP N . 52153 1 stop_ save_