data_51233 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51233 _Entry.Title ; Geobacillus stearothermophilus Adenylate Kinase with Cobalt ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-12-16 _Entry.Accession_date 2021-12-16 _Entry.Last_release_date 2022-02-25 _Entry.Original_release_date 2022-02-25 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 John Stiller . . . . 51233 2 Renee Otten . . . . 51233 3 Dorothee Kern . . . . 51233 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51233 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 329 51233 '15N chemical shifts' 178 51233 '1H chemical shifts' 178 51233 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 . . 2022-03-21 2021-12-16 update BMRB 'update entry citation' 51233 1 . . 2022-03-09 2021-12-16 original author 'original release' 51233 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51232 'Geobacillus stearothermophilus Adenylate Kinase with Zinc' 51233 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51233 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35236984 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure determination of high-energy states in a dynamic protein ensemble ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 603 _Citation.Journal_issue 7901 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 528 _Citation.Page_last 535 _Citation.Year 2022 _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 John Stiller J. B. . . 51233 1 2 Renee Otten R. . . . 51233 1 3 Daniel Haussinger D. . . . 51233 1 4 Pascal Rieder P. S. . . 51233 1 5 Douglas Theobald D. L. . . 51233 1 6 Dorothee Kern D. . . . 51233 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51233 _Assembly.ID 1 _Assembly.Name 'Adenylate Kinase' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 1 _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 'Adenylate Kinase' 1 $entity_1 . . yes native no no . . . 51233 1 2 ADP 2 $entity_ADP . . no native no no . . . 51233 1 3 CO 3 $entity_CO . . no native no no . . . 51233 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51233 _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 ; MNLVLMGLPGAGKGTQAEKI VAAYGIPHISTGDMFRAAMK EGTPLGLQAKQYMDRGDLVP DEVTIGIVRERLSKDDCQNG FLLDGFPRTVAQAEALETML ADIGRKLDYVIHIDVRQDVL MERLTGRRICRNCGATYHLI FHPPAKPGVCDKCGGELYQR ADDNEATVANRLEVNMKQMK PLVDFYEQKGYLRNINGEQD MEKVFADIRELLGGLARENL YFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 223 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51233 1 2 . ASN . 51233 1 3 . LEU . 51233 1 4 . VAL . 51233 1 5 . LEU . 51233 1 6 . MET . 51233 1 7 . GLY . 51233 1 8 . LEU . 51233 1 9 . PRO . 51233 1 10 . GLY . 51233 1 11 . ALA . 51233 1 12 . GLY . 51233 1 13 . LYS . 51233 1 14 . GLY . 51233 1 15 . THR . 51233 1 16 . GLN . 51233 1 17 . ALA . 51233 1 18 . GLU . 51233 1 19 . LYS . 51233 1 20 . ILE . 51233 1 21 . VAL . 51233 1 22 . ALA . 51233 1 23 . ALA . 51233 1 24 . TYR . 51233 1 25 . GLY . 51233 1 26 . ILE . 51233 1 27 . PRO . 51233 1 28 . HIS . 51233 1 29 . ILE . 51233 1 30 . SER . 51233 1 31 . THR . 51233 1 32 . GLY . 51233 1 33 . ASP . 51233 1 34 . MET . 51233 1 35 . PHE . 51233 1 36 . ARG . 51233 1 37 . ALA . 51233 1 38 . ALA . 51233 1 39 . MET . 51233 1 40 . LYS . 51233 1 41 . GLU . 51233 1 42 . GLY . 51233 1 43 . THR . 51233 1 44 . PRO . 51233 1 45 . LEU . 51233 1 46 . GLY . 51233 1 47 . LEU . 51233 1 48 . GLN . 51233 1 49 . ALA . 51233 1 50 . LYS . 51233 1 51 . GLN . 51233 1 52 . TYR . 51233 1 53 . MET . 51233 1 54 . ASP . 51233 1 55 . ARG . 51233 1 56 . GLY . 51233 1 57 . ASP . 51233 1 58 . LEU . 51233 1 59 . VAL . 51233 1 60 . PRO . 51233 1 61 . ASP . 51233 1 62 . GLU . 51233 1 63 . VAL . 51233 1 64 . THR . 51233 1 65 . ILE . 51233 1 66 . GLY . 51233 1 67 . ILE . 51233 1 68 . VAL . 51233 1 69 . ARG . 51233 1 70 . GLU . 51233 1 71 . ARG . 51233 1 72 . LEU . 51233 1 73 . SER . 51233 1 74 . LYS . 51233 1 75 . ASP . 51233 1 76 . ASP . 51233 1 77 . CYS . 51233 1 78 . GLN . 51233 1 79 . ASN . 51233 1 80 . GLY . 51233 1 81 . PHE . 51233 1 82 . LEU . 51233 1 83 . LEU . 51233 1 84 . ASP . 51233 1 85 . GLY . 51233 1 86 . PHE . 51233 1 87 . PRO . 51233 1 88 . ARG . 51233 1 89 . THR . 51233 1 90 . VAL . 51233 1 91 . ALA . 51233 1 92 . GLN . 51233 1 93 . ALA . 51233 1 94 . GLU . 51233 1 95 . ALA . 51233 1 96 . LEU . 51233 1 97 . GLU . 51233 1 98 . THR . 51233 1 99 . MET . 51233 1 100 . LEU . 51233 1 101 . ALA . 51233 1 102 . ASP . 51233 1 103 . ILE . 51233 1 104 . GLY . 51233 1 105 . ARG . 51233 1 106 . LYS . 51233 1 107 . LEU . 51233 1 108 . ASP . 51233 1 109 . TYR . 51233 1 110 . VAL . 51233 1 111 . ILE . 51233 1 112 . HIS . 51233 1 113 . ILE . 51233 1 114 . ASP . 51233 1 115 . VAL . 51233 1 116 . ARG . 51233 1 117 . GLN . 51233 1 118 . ASP . 51233 1 119 . VAL . 51233 1 120 . LEU . 51233 1 121 . MET . 51233 1 122 . GLU . 51233 1 123 . ARG . 51233 1 124 . LEU . 51233 1 125 . THR . 51233 1 126 . GLY . 51233 1 127 . ARG . 51233 1 128 . ARG . 51233 1 129 . ILE . 51233 1 130 . CYS . 51233 1 131 . ARG . 51233 1 132 . ASN . 51233 1 133 . CYS . 51233 1 134 . GLY . 51233 1 135 . ALA . 51233 1 136 . THR . 51233 1 137 . TYR . 51233 1 138 . HIS . 51233 1 139 . LEU . 51233 1 140 . ILE . 51233 1 141 . PHE . 51233 1 142 . HIS . 51233 1 143 . PRO . 51233 1 144 . PRO . 51233 1 145 . ALA . 51233 1 146 . LYS . 51233 1 147 . PRO . 51233 1 148 . GLY . 51233 1 149 . VAL . 51233 1 150 . CYS . 51233 1 151 . ASP . 51233 1 152 . LYS . 51233 1 153 . CYS . 51233 1 154 . GLY . 51233 1 155 . GLY . 51233 1 156 . GLU . 51233 1 157 . LEU . 51233 1 158 . TYR . 51233 1 159 . GLN . 51233 1 160 . ARG . 51233 1 161 . ALA . 51233 1 162 . ASP . 51233 1 163 . ASP . 51233 1 164 . ASN . 51233 1 165 . GLU . 51233 1 166 . ALA . 51233 1 167 . THR . 51233 1 168 . VAL . 51233 1 169 . ALA . 51233 1 170 . ASN . 51233 1 171 . ARG . 51233 1 172 . LEU . 51233 1 173 . GLU . 51233 1 174 . VAL . 51233 1 175 . ASN . 51233 1 176 . MET . 51233 1 177 . LYS . 51233 1 178 . GLN . 51233 1 179 . MET . 51233 1 180 . LYS . 51233 1 181 . PRO . 51233 1 182 . LEU . 51233 1 183 . VAL . 51233 1 184 . ASP . 51233 1 185 . PHE . 51233 1 186 . TYR . 51233 1 187 . GLU . 51233 1 188 . GLN . 51233 1 189 . LYS . 51233 1 190 . GLY . 51233 1 191 . TYR . 51233 1 192 . LEU . 51233 1 193 . ARG . 51233 1 194 . ASN . 51233 1 195 . ILE . 51233 1 196 . ASN . 51233 1 197 . GLY . 51233 1 198 . GLU . 51233 1 199 . GLN . 51233 1 200 . ASP . 51233 1 201 . MET . 51233 1 202 . GLU . 51233 1 203 . LYS . 51233 1 204 . VAL . 51233 1 205 . PHE . 51233 1 206 . ALA . 51233 1 207 . ASP . 51233 1 208 . ILE . 51233 1 209 . ARG . 51233 1 210 . GLU . 51233 1 211 . LEU . 51233 1 212 . LEU . 51233 1 213 . GLY . 51233 1 214 . GLY . 51233 1 215 . LEU . 51233 1 216 . ALA . 51233 1 217 . ARG . 51233 1 218 . GLU . 51233 1 219 . ASN . 51233 1 220 . LEU . 51233 1 221 . TYR . 51233 1 222 . PHE . 51233 1 223 . GLN . 51233 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51233 1 . ASN 2 2 51233 1 . LEU 3 3 51233 1 . VAL 4 4 51233 1 . LEU 5 5 51233 1 . MET 6 6 51233 1 . GLY 7 7 51233 1 . LEU 8 8 51233 1 . PRO 9 9 51233 1 . GLY 10 10 51233 1 . ALA 11 11 51233 1 . GLY 12 12 51233 1 . LYS 13 13 51233 1 . GLY 14 14 51233 1 . THR 15 15 51233 1 . GLN 16 16 51233 1 . ALA 17 17 51233 1 . GLU 18 18 51233 1 . LYS 19 19 51233 1 . ILE 20 20 51233 1 . VAL 21 21 51233 1 . ALA 22 22 51233 1 . ALA 23 23 51233 1 . TYR 24 24 51233 1 . GLY 25 25 51233 1 . ILE 26 26 51233 1 . PRO 27 27 51233 1 . HIS 28 28 51233 1 . ILE 29 29 51233 1 . SER 30 30 51233 1 . THR 31 31 51233 1 . GLY 32 32 51233 1 . ASP 33 33 51233 1 . MET 34 34 51233 1 . PHE 35 35 51233 1 . ARG 36 36 51233 1 . ALA 37 37 51233 1 . ALA 38 38 51233 1 . MET 39 39 51233 1 . LYS 40 40 51233 1 . GLU 41 41 51233 1 . GLY 42 42 51233 1 . THR 43 43 51233 1 . PRO 44 44 51233 1 . LEU 45 45 51233 1 . GLY 46 46 51233 1 . LEU 47 47 51233 1 . GLN 48 48 51233 1 . ALA 49 49 51233 1 . LYS 50 50 51233 1 . GLN 51 51 51233 1 . TYR 52 52 51233 1 . MET 53 53 51233 1 . ASP 54 54 51233 1 . ARG 55 55 51233 1 . GLY 56 56 51233 1 . ASP 57 57 51233 1 . LEU 58 58 51233 1 . VAL 59 59 51233 1 . PRO 60 60 51233 1 . ASP 61 61 51233 1 . GLU 62 62 51233 1 . VAL 63 63 51233 1 . THR 64 64 51233 1 . ILE 65 65 51233 1 . GLY 66 66 51233 1 . ILE 67 67 51233 1 . VAL 68 68 51233 1 . ARG 69 69 51233 1 . GLU 70 70 51233 1 . ARG 71 71 51233 1 . LEU 72 72 51233 1 . SER 73 73 51233 1 . LYS 74 74 51233 1 . ASP 75 75 51233 1 . ASP 76 76 51233 1 . CYS 77 77 51233 1 . GLN 78 78 51233 1 . ASN 79 79 51233 1 . GLY 80 80 51233 1 . PHE 81 81 51233 1 . LEU 82 82 51233 1 . LEU 83 83 51233 1 . ASP 84 84 51233 1 . GLY 85 85 51233 1 . PHE 86 86 51233 1 . PRO 87 87 51233 1 . ARG 88 88 51233 1 . THR 89 89 51233 1 . VAL 90 90 51233 1 . ALA 91 91 51233 1 . GLN 92 92 51233 1 . ALA 93 93 51233 1 . GLU 94 94 51233 1 . ALA 95 95 51233 1 . LEU 96 96 51233 1 . GLU 97 97 51233 1 . THR 98 98 51233 1 . MET 99 99 51233 1 . LEU 100 100 51233 1 . ALA 101 101 51233 1 . ASP 102 102 51233 1 . ILE 103 103 51233 1 . GLY 104 104 51233 1 . ARG 105 105 51233 1 . LYS 106 106 51233 1 . LEU 107 107 51233 1 . ASP 108 108 51233 1 . TYR 109 109 51233 1 . VAL 110 110 51233 1 . ILE 111 111 51233 1 . HIS 112 112 51233 1 . ILE 113 113 51233 1 . ASP 114 114 51233 1 . VAL 115 115 51233 1 . ARG 116 116 51233 1 . GLN 117 117 51233 1 . ASP 118 118 51233 1 . VAL 119 119 51233 1 . LEU 120 120 51233 1 . MET 121 121 51233 1 . GLU 122 122 51233 1 . ARG 123 123 51233 1 . LEU 124 124 51233 1 . THR 125 125 51233 1 . GLY 126 126 51233 1 . ARG 127 127 51233 1 . ARG 128 128 51233 1 . ILE 129 129 51233 1 . CYS 130 130 51233 1 . ARG 131 131 51233 1 . ASN 132 132 51233 1 . CYS 133 133 51233 1 . GLY 134 134 51233 1 . ALA 135 135 51233 1 . THR 136 136 51233 1 . TYR 137 137 51233 1 . HIS 138 138 51233 1 . LEU 139 139 51233 1 . ILE 140 140 51233 1 . PHE 141 141 51233 1 . HIS 142 142 51233 1 . PRO 143 143 51233 1 . PRO 144 144 51233 1 . ALA 145 145 51233 1 . LYS 146 146 51233 1 . PRO 147 147 51233 1 . GLY 148 148 51233 1 . VAL 149 149 51233 1 . CYS 150 150 51233 1 . ASP 151 151 51233 1 . LYS 152 152 51233 1 . CYS 153 153 51233 1 . GLY 154 154 51233 1 . GLY 155 155 51233 1 . GLU 156 156 51233 1 . LEU 157 157 51233 1 . TYR 158 158 51233 1 . GLN 159 159 51233 1 . ARG 160 160 51233 1 . ALA 161 161 51233 1 . ASP 162 162 51233 1 . ASP 163 163 51233 1 . ASN 164 164 51233 1 . GLU 165 165 51233 1 . ALA 166 166 51233 1 . THR 167 167 51233 1 . VAL 168 168 51233 1 . ALA 169 169 51233 1 . ASN 170 170 51233 1 . ARG 171 171 51233 1 . LEU 172 172 51233 1 . GLU 173 173 51233 1 . VAL 174 174 51233 1 . ASN 175 175 51233 1 . MET 176 176 51233 1 . LYS 177 177 51233 1 . GLN 178 178 51233 1 . MET 179 179 51233 1 . LYS 180 180 51233 1 . PRO 181 181 51233 1 . LEU 182 182 51233 1 . VAL 183 183 51233 1 . ASP 184 184 51233 1 . PHE 185 185 51233 1 . TYR 186 186 51233 1 . GLU 187 187 51233 1 . GLN 188 188 51233 1 . LYS 189 189 51233 1 . GLY 190 190 51233 1 . TYR 191 191 51233 1 . LEU 192 192 51233 1 . ARG 193 193 51233 1 . ASN 194 194 51233 1 . ILE 195 195 51233 1 . ASN 196 196 51233 1 . GLY 197 197 51233 1 . GLU 198 198 51233 1 . GLN 199 199 51233 1 . ASP 200 200 51233 1 . MET 201 201 51233 1 . GLU 202 202 51233 1 . LYS 203 203 51233 1 . VAL 204 204 51233 1 . PHE 205 205 51233 1 . ALA 206 206 51233 1 . ASP 207 207 51233 1 . ILE 208 208 51233 1 . ARG 209 209 51233 1 . GLU 210 210 51233 1 . LEU 211 211 51233 1 . LEU 212 212 51233 1 . GLY 213 213 51233 1 . GLY 214 214 51233 1 . LEU 215 215 51233 1 . ALA 216 216 51233 1 . ARG 217 217 51233 1 . GLU 218 218 51233 1 . ASN 219 219 51233 1 . LEU 220 220 51233 1 . TYR 221 221 51233 1 . PHE 222 222 51233 1 . GLN 223 223 51233 1 stop_ save_ save_entity_ADP _Entity.Sf_category entity _Entity.Sf_framecode entity_ADP _Entity.Entry_ID 51233 _Entity.ID 2 _Entity.BMRB_code ADP _Entity.Name entity_ADP _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ADP _Entity.Nonpolymer_comp_label $chem_comp_ADP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 427.201 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 51233 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5'-DIPHOSPHATE BMRB 51233 2 ADP 'Three letter code' 51233 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ADP $chem_comp_ADP 51233 2 stop_ save_ save_entity_CO _Entity.Sf_category entity _Entity.Sf_framecode entity_CO _Entity.Entry_ID 51233 _Entity.ID 3 _Entity.BMRB_code CO _Entity.Name entity_CO _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CO _Entity.Nonpolymer_comp_label $chem_comp_CO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 58.933 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COBALT (II) ION' BMRB 51233 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COBALT (II) ION' BMRB 51233 3 CO 'Three letter code' 51233 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CO $chem_comp_CO 51233 3 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 51233 _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 . 1422 organism . 'Geobacillus stearothermophilus' 'Geobacillus stearothermophilus' . . Bacteria . Geobacillus stearothermophilus . . . . . . . . . . . . . 51233 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 51233 _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 . . N/A . . . 51233 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ADP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ADP _Chem_comp.Entry_ID 51233 _Chem_comp.ID ADP _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5'-DIPHOSPHATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ADP _Chem_comp.PDB_code ADP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ADP _Chem_comp.Number_atoms_all 42 _Chem_comp.Number_atoms_nh 27 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID A _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H15 N5 O10 P2' _Chem_comp.Formula_weight 427.201 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1PHP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; InChI InChI 1.03 51233 ADP Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 51233 ADP Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O SMILES CACTVS 3.341 51233 ADP O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O SMILES ACDLabs 10.04 51233 ADP XTWYTFMLZFPYCI-KQYNXXCUSA-N InChIKey InChI 1.03 51233 ADP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 51233 ADP c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51233 ADP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51233 ADP "adenosine 5'-(trihydrogen diphosphate)" 'SYSTEMATIC NAME' ACDLabs 10.04 51233 ADP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID PB PB PB PB . P . . N 0 . . . 1 N N . . . . 44.669 . 2.928 . 38.556 . 1.162 -0.221 -5.685 1 . 51233 ADP O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 46.021 . 3.508 . 38.317 . 1.725 1.133 -5.492 2 . 51233 ADP O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 43.709 . 3.812 . 37.905 . 2.190 -1.112 -6.546 3 . 51233 ADP O3B O3B O3B O3B . O . . N 0 . . . 1 N N . . . . 44.459 . 1.449 . 38.382 . -0.240 -0.113 -6.467 4 . 51233 ADP PA PA PA PA . P . . S 0 . . . 1 N N . . . . 43.230 . 2.955 . 41.110 . -0.105 0.025 -3.446 5 . 51233 ADP O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 41.975 . 3.497 . 40.573 . 0.476 1.376 -3.288 6 . 51233 ADP O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 42.962 . 1.501 . 41.401 . -1.487 0.129 -4.266 7 . 51233 ADP O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 44.522 . 3.210 . 40.212 . 0.925 -0.913 -4.250 8 . 51233 ADP O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 43.462 . 3.832 . 42.407 . -0.389 -0.609 -1.994 9 . 51233 ADP C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 43.735 . 5.246 . 42.335 . -1.307 0.264 -1.333 10 . 51233 ADP C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 43.095 . 5.810 . 43.626 . -1.620 -0.284 0.059 11 . 51233 ADP O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 43.764 . 5.261 . 44.779 . -0.417 -0.348 0.857 12 . 51233 ADP C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 43.337 . 7.325 . 43.617 . -2.550 0.683 0.825 13 . 51233 ADP O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 42.056 . 7.988 . 43.560 . -3.907 0.245 0.739 14 . 51233 ADP C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 43.946 . 7.593 . 45.083 . -2.047 0.611 2.286 15 . 51233 ADP O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 43.554 . 8.726 . 45.877 . -3.080 0.129 3.148 16 . 51233 ADP C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 43.613 . 6.275 . 45.813 . -0.871 -0.388 2.227 17 . 51233 ADP N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 44.375 . 5.781 . 46.991 . 0.201 0.031 3.132 18 . 51233 ADP C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 45.711 . 5.486 . 47.062 . 1.231 0.870 2.827 19 . 51233 ADP N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 46.202 . 5.379 . 48.282 . 2.000 1.027 3.865 20 . 51233 ADP C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 45.067 . 5.597 . 49.064 . 1.509 0.305 4.902 21 . 51233 ADP C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 44.883 . 5.623 . 50.499 . 1.910 0.087 6.231 22 . 51233 ADP N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 45.912 . 5.433 . 51.325 . 3.044 0.697 6.738 23 . 51233 ADP N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 43.626 . 5.852 . 50.896 . 1.171 -0.714 6.991 24 . 51233 ADP C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 42.590 . 6.076 . 50.067 . 0.088 -1.300 6.516 25 . 51233 ADP N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 42.675 . 6.067 . 48.735 . -0.321 -1.130 5.277 26 . 51233 ADP C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 43.951 . 5.821 . 48.304 . 0.353 -0.346 4.442 27 . 51233 ADP HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 42.847 . 3.442 . 38.057 . 2.304 -0.664 -7.396 28 . 51233 ADP HOB3 HOB3 HOB3 3HOB . H . . N 0 . . . 0 N N . . . . 43.597 . 1.079 . 38.534 . -0.572 -1.016 -6.571 29 . 51233 ADP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 43.773 . 1.150 . 41.748 . -1.833 -0.770 -4.346 30 . 51233 ADP H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 44.812 . 5.500 . 42.206 . -2.227 0.330 -1.913 31 . 51233 ADP H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 43.385 . 5.735 . 41.396 . -0.862 1.255 -1.242 32 . 51233 ADP H4' H4' H4' H4* . H . . N 0 . . . 1 N N . . . . 42.010 . 5.556 . 43.668 . -2.078 -1.270 -0.015 33 . 51233 ADP H3' H3' H3' H3* . H . . N 0 . . . 1 N N . . . . 43.978 . 7.672 . 42.773 . -2.451 1.696 0.435 34 . 51233 ADP HO3' HO3' HO3' *HO3 . H . . N 0 . . . 0 N N . . . . 42.205 . 8.926 . 43.554 . -4.439 0.884 1.233 35 . 51233 ADP H2' H2' H2' H2* . H . . N 0 . . . 1 N N . . . . 45.014 . 7.879 . 44.941 . -1.699 1.589 2.618 36 . 51233 ADP HO2' HO2' HO2' *HO2 . H . . N 0 . . . 0 N N . . . . 43.913 . 8.884 . 46.742 . -3.807 0.764 3.094 37 . 51233 ADP H1' H1' H1' H1* . H . . N 0 . . . 1 N N . . . . 42.621 . 6.482 . 46.279 . -1.212 -1.391 2.485 38 . 51233 ADP H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 46.358 . 5.341 . 46.181 . 1.387 1.335 1.865 39 . 51233 ADP HN61 HN61 HN61 1HN6 . H . . N 0 . . . 0 N N . . . . 45.782 . 5.451 . 52.336 . 3.308 0.542 7.658 40 . 51233 ADP HN62 HN62 HN62 2HN6 . H . . N 0 . . . 0 N N . . . . 46.639 . 6.107 . 51.086 . 3.577 1.277 6.172 41 . 51233 ADP H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 41.601 . 6.281 . 50.510 . -0.482 -1.944 7.169 42 . 51233 ADP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PB O1B N N 1 . 51233 ADP 2 . SING PB O2B N N 2 . 51233 ADP 3 . SING PB O3B N N 3 . 51233 ADP 4 . SING PB O3A N N 4 . 51233 ADP 5 . SING O2B HOB2 N N 5 . 51233 ADP 6 . SING O3B HOB3 N N 6 . 51233 ADP 7 . DOUB PA O1A N N 7 . 51233 ADP 8 . SING PA O2A N N 8 . 51233 ADP 9 . SING PA O3A N N 9 . 51233 ADP 10 . SING PA O5' N N 10 . 51233 ADP 11 . SING O2A HOA2 N N 11 . 51233 ADP 12 . SING O5' C5' N N 12 . 51233 ADP 13 . SING C5' C4' N N 13 . 51233 ADP 14 . SING C5' H5'1 N N 14 . 51233 ADP 15 . SING C5' H5'2 N N 15 . 51233 ADP 16 . SING C4' O4' N N 16 . 51233 ADP 17 . SING C4' C3' N N 17 . 51233 ADP 18 . SING C4' H4' N N 18 . 51233 ADP 19 . SING O4' C1' N N 19 . 51233 ADP 20 . SING C3' O3' N N 20 . 51233 ADP 21 . SING C3' C2' N N 21 . 51233 ADP 22 . SING C3' H3' N N 22 . 51233 ADP 23 . SING O3' HO3' N N 23 . 51233 ADP 24 . SING C2' O2' N N 24 . 51233 ADP 25 . SING C2' C1' N N 25 . 51233 ADP 26 . SING C2' H2' N N 26 . 51233 ADP 27 . SING O2' HO2' N N 27 . 51233 ADP 28 . SING C1' N9 N N 28 . 51233 ADP 29 . SING C1' H1' N N 29 . 51233 ADP 30 . SING N9 C8 Y N 30 . 51233 ADP 31 . SING N9 C4 Y N 31 . 51233 ADP 32 . DOUB C8 N7 Y N 32 . 51233 ADP 33 . SING C8 H8 N N 33 . 51233 ADP 34 . SING N7 C5 Y N 34 . 51233 ADP 35 . SING C5 C6 Y N 35 . 51233 ADP 36 . DOUB C5 C4 Y N 36 . 51233 ADP 37 . SING C6 N6 N N 37 . 51233 ADP 38 . DOUB C6 N1 Y N 38 . 51233 ADP 39 . SING N6 HN61 N N 39 . 51233 ADP 40 . SING N6 HN62 N N 40 . 51233 ADP 41 . SING N1 C2 Y N 41 . 51233 ADP 42 . DOUB C2 N3 Y N 42 . 51233 ADP 43 . SING C2 H2 N N 43 . 51233 ADP 44 . SING N3 C4 Y N 44 . 51233 ADP stop_ save_ save_chem_comp_CO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CO _Chem_comp.Entry_ID 51233 _Chem_comp.ID CO _Chem_comp.Provenance PDB _Chem_comp.Name 'COBALT (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CO _Chem_comp.PDB_code CO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CO _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Co/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Co _Chem_comp.Formula_weight 58.933 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Co/q+2 InChI InChI 1.03 51233 CO XLJKHNWPARRRJB-UHFFFAOYSA-N InChIKey InChI 1.03 51233 CO [Co++] SMILES CACTVS 3.341 51233 CO [Co++] SMILES_CANONICAL CACTVS 3.341 51233 CO [Co+2] SMILES ACDLabs 10.04 51233 CO [Co+2] SMILES 'OpenEye OEToolkits' 1.5.0 51233 CO [Co+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51233 CO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'cobalt(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51233 CO cobalt(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 51233 CO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CO CO CO CO . CO . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51233 CO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51233 _Sample.ID 1 _Sample.Name 'Adenylate Kinase' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Adenylate Kinase' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 2 . . mM . . . . 51233 1 2 'Adenosine di-phosphate' 'natural abundance' . . 2 $entity_ADP . . 20 . . mM . . . . 51233 1 3 D2O 'natural abundance' . . . . . . 5.5 . . M . . . . 51233 1 4 MOPS 'natural abundance' . . . . . . 50 . . mM . . . . 51233 1 5 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 51233 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51233 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51233 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 51233 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Adenylate Kinase Sample Conditions' _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 51233 1 pH 7.0 . pH 51233 1 pressure 1 . atm 51233 1 temperature 298 . K 51233 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51233 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51233 1 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 51233 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name A600a _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51233 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51233 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 51233 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Adenylate Kinase with Cobalt' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 51233 1 N 15 water nitrogen . . . . ppm 118.549 internal indirect 1 . . . . . 51233 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 51233 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Adenylate Kinase with Cobalt Amide Shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51233 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 . . 51233 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 MET CA C 13 55.53378 . . . . . . . . 1 MET CA . 51233 1 2 . 1 . 1 1 1 MET CB C 13 34.83912 . . . . . . . . 1 MET CB . 51233 1 3 . 1 . 1 2 2 ASN H H 1 10.00211 . . . . . . . . 2 ASN H . 51233 1 4 . 1 . 1 2 2 ASN CA C 13 51.40291 . . . . . . . . 2 ASN CA . 51233 1 5 . 1 . 1 2 2 ASN CB C 13 38.67031 . . . . . . . . 2 ASN CB . 51233 1 6 . 1 . 1 2 2 ASN N N 15 126.28133 . . . . . . . . 2 ASN N . 51233 1 7 . 1 . 1 3 3 LEU H H 1 8.42890 . . . . . . . . 3 LEU H . 51233 1 8 . 1 . 1 3 3 LEU CA C 13 53.57028 . . . . . . . . 3 LEU CA . 51233 1 9 . 1 . 1 3 3 LEU CB C 13 48.34699 . . . . . . . . 3 LEU CB . 51233 1 10 . 1 . 1 3 3 LEU N N 15 124.08504 . . . . . . . . 3 LEU N . 51233 1 11 . 1 . 1 4 4 VAL H H 1 7.86277 . . . . . . . . 4 VAL H . 51233 1 12 . 1 . 1 4 4 VAL CA C 13 60.99329 . . . . . . . . 4 VAL CA . 51233 1 13 . 1 . 1 4 4 VAL CB C 13 37.26825 . . . . . . . . 4 VAL CB . 51233 1 14 . 1 . 1 4 4 VAL N N 15 120.91704 . . . . . . . . 4 VAL N . 51233 1 15 . 1 . 1 5 5 LEU H H 1 9.39457 . . . . . . . . 5 LEU H . 51233 1 16 . 1 . 1 5 5 LEU CA C 13 54.12421 . . . . . . . . 5 LEU CA . 51233 1 17 . 1 . 1 5 5 LEU CB C 13 44.45746 . . . . . . . . 5 LEU CB . 51233 1 18 . 1 . 1 5 5 LEU N N 15 127.11507 . . . . . . . . 5 LEU N . 51233 1 19 . 1 . 1 6 6 MET H H 1 9.51879 . . . . . . . . 6 MET H . 51233 1 20 . 1 . 1 6 6 MET CA C 13 53.61046 . . . . . . . . 6 MET CA . 51233 1 21 . 1 . 1 6 6 MET N N 15 125.20956 . . . . . . . . 6 MET N . 51233 1 22 . 1 . 1 7 7 GLY H H 1 8.55370 . . . . . . . . 7 GLY H . 51233 1 23 . 1 . 1 7 7 GLY CA C 13 45.07095 . . . . . . . . 7 GLY CA . 51233 1 24 . 1 . 1 7 7 GLY N N 15 111.10680 . . . . . . . . 7 GLY N . 51233 1 25 . 1 . 1 8 8 LEU H H 1 9.81857 . . . . . . . . 8 LEU H . 51233 1 26 . 1 . 1 8 8 LEU N N 15 127.39842 . . . . . . . . 8 LEU N . 51233 1 27 . 1 . 1 10 10 GLY CA C 13 45.18213 . . . . . . . . 10 GLY CA . 51233 1 28 . 1 . 1 11 11 ALA H H 1 8.13840 . . . . . . . . 11 ALA H . 51233 1 29 . 1 . 1 11 11 ALA CA C 13 54.79712 . . . . . . . . 11 ALA CA . 51233 1 30 . 1 . 1 11 11 ALA CB C 13 19.21418 . . . . . . . . 11 ALA CB . 51233 1 31 . 1 . 1 11 11 ALA N N 15 123.32863 . . . . . . . . 11 ALA N . 51233 1 32 . 1 . 1 12 12 GLY H H 1 8.78628 . . . . . . . . 12 GLY H . 51233 1 33 . 1 . 1 12 12 GLY N N 15 107.35088 . . . . . . . . 12 GLY N . 51233 1 34 . 1 . 1 16 16 GLN CA C 13 58.55944 . . . . . . . . 16 GLN CA . 51233 1 35 . 1 . 1 16 16 GLN CB C 13 28.38666 . . . . . . . . 16 GLN CB . 51233 1 36 . 1 . 1 17 17 ALA H H 1 10.83442 . . . . . . . . 17 ALA H . 51233 1 37 . 1 . 1 17 17 ALA N N 15 125.44737 . . . . . . . . 17 ALA N . 51233 1 38 . 1 . 1 22 22 ALA CA C 13 56.25023 . . . . . . . . 22 ALA CA . 51233 1 39 . 1 . 1 23 23 ALA H H 1 8.75224 . . . . . . . . 23 ALA H . 51233 1 40 . 1 . 1 23 23 ALA CA C 13 54.82549 . . . . . . . . 23 ALA CA . 51233 1 41 . 1 . 1 23 23 ALA CB C 13 20.55042 . . . . . . . . 23 ALA CB . 51233 1 42 . 1 . 1 23 23 ALA N N 15 119.56344 . . . . . . . . 23 ALA N . 51233 1 43 . 1 . 1 24 24 TYR H H 1 9.33787 . . . . . . . . 24 TYR H . 51233 1 44 . 1 . 1 24 24 TYR CA C 13 59.63383 . . . . . . . . 24 TYR CA . 51233 1 45 . 1 . 1 24 24 TYR CB C 13 40.50177 . . . . . . . . 24 TYR CB . 51233 1 46 . 1 . 1 24 24 TYR N N 15 114.28804 . . . . . . . . 24 TYR N . 51233 1 47 . 1 . 1 25 25 GLY H H 1 9.05582 . . . . . . . . 25 GLY H . 51233 1 48 . 1 . 1 25 25 GLY CA C 13 48.16178 . . . . . . . . 25 GLY CA . 51233 1 49 . 1 . 1 25 25 GLY N N 15 110.33089 . . . . . . . . 25 GLY N . 51233 1 50 . 1 . 1 26 26 ILE H H 1 6.95946 . . . . . . . . 26 ILE H . 51233 1 51 . 1 . 1 26 26 ILE N N 15 112.98290 . . . . . . . . 26 ILE N . 51233 1 52 . 1 . 1 27 27 PRO CA C 13 63.10104 . . . . . . . . 27 PRO CA . 51233 1 53 . 1 . 1 27 27 PRO CB C 13 32.35983 . . . . . . . . 27 PRO CB . 51233 1 54 . 1 . 1 28 28 HIS H H 1 8.82242 . . . . . . . . 28 HIS H . 51233 1 55 . 1 . 1 28 28 HIS CA C 13 53.50577 . . . . . . . . 28 HIS CA . 51233 1 56 . 1 . 1 28 28 HIS CB C 13 32.87842 . . . . . . . . 28 HIS CB . 51233 1 57 . 1 . 1 28 28 HIS N N 15 122.29765 . . . . . . . . 28 HIS N . 51233 1 58 . 1 . 1 29 29 ILE H H 1 9.49766 . . . . . . . . 29 ILE H . 51233 1 59 . 1 . 1 29 29 ILE CA C 13 59.98455 . . . . . . . . 29 ILE CA . 51233 1 60 . 1 . 1 29 29 ILE CB C 13 38.10901 . . . . . . . . 29 ILE CB . 51233 1 61 . 1 . 1 29 29 ILE N N 15 132.01011 . . . . . . . . 29 ILE N . 51233 1 62 . 1 . 1 30 30 SER H H 1 7.97317 . . . . . . . . 30 SER H . 51233 1 63 . 1 . 1 30 30 SER CA C 13 53.71488 . . . . . . . . 30 SER CA . 51233 1 64 . 1 . 1 30 30 SER CB C 13 63.15095 . . . . . . . . 30 SER CB . 51233 1 65 . 1 . 1 30 30 SER N N 15 122.49756 . . . . . . . . 30 SER N . 51233 1 66 . 1 . 1 31 31 THR H H 1 7.40608 . . . . . . . . 31 THR H . 51233 1 67 . 1 . 1 31 31 THR N N 15 118.87206 . . . . . . . . 31 THR N . 51233 1 68 . 1 . 1 34 34 MET CA C 13 58.98925 . . . . . . . . 34 MET CA . 51233 1 69 . 1 . 1 34 34 MET CB C 13 32.86037 . . . . . . . . 34 MET CB . 51233 1 70 . 1 . 1 35 35 PHE H H 1 7.82037 . . . . . . . . 35 PHE H . 51233 1 71 . 1 . 1 35 35 PHE CA C 13 59.89237 . . . . . . . . 35 PHE CA . 51233 1 72 . 1 . 1 35 35 PHE CB C 13 38.45379 . . . . . . . . 35 PHE CB . 51233 1 73 . 1 . 1 35 35 PHE N N 15 120.36626 . . . . . . . . 35 PHE N . 51233 1 74 . 1 . 1 36 36 ARG H H 1 7.47630 . . . . . . . . 36 ARG H . 51233 1 75 . 1 . 1 36 36 ARG CB C 13 29.27607 . . . . . . . . 36 ARG CB . 51233 1 76 . 1 . 1 36 36 ARG N N 15 118.79505 . . . . . . . . 36 ARG N . 51233 1 77 . 1 . 1 37 37 ALA H H 1 7.00708 . . . . . . . . 37 ALA H . 51233 1 78 . 1 . 1 37 37 ALA CA C 13 54.08906 . . . . . . . . 37 ALA CA . 51233 1 79 . 1 . 1 37 37 ALA N N 15 123.03709 . . . . . . . . 37 ALA N . 51233 1 80 . 1 . 1 38 38 ALA H H 1 6.83473 . . . . . . . . 38 ALA H . 51233 1 81 . 1 . 1 38 38 ALA CB C 13 17.22180 . . . . . . . . 38 ALA CB . 51233 1 82 . 1 . 1 38 38 ALA N N 15 121.37153 . . . . . . . . 38 ALA N . 51233 1 83 . 1 . 1 39 39 MET H H 1 7.64273 . . . . . . . . 39 MET H . 51233 1 84 . 1 . 1 39 39 MET CA C 13 59.08272 . . . . . . . . 39 MET CA . 51233 1 85 . 1 . 1 39 39 MET CB C 13 32.55048 . . . . . . . . 39 MET CB . 51233 1 86 . 1 . 1 39 39 MET N N 15 118.73132 . . . . . . . . 39 MET N . 51233 1 87 . 1 . 1 40 40 LYS H H 1 7.28182 . . . . . . . . 40 LYS H . 51233 1 88 . 1 . 1 40 40 LYS CA C 13 58.95248 . . . . . . . . 40 LYS CA . 51233 1 89 . 1 . 1 40 40 LYS CB C 13 31.68515 . . . . . . . . 40 LYS CB . 51233 1 90 . 1 . 1 40 40 LYS N N 15 121.97985 . . . . . . . . 40 LYS N . 51233 1 91 . 1 . 1 41 41 GLU H H 1 7.31876 . . . . . . . . 41 GLU H . 51233 1 92 . 1 . 1 41 41 GLU CA C 13 56.91372 . . . . . . . . 41 GLU CA . 51233 1 93 . 1 . 1 41 41 GLU CB C 13 30.27558 . . . . . . . . 41 GLU CB . 51233 1 94 . 1 . 1 41 41 GLU N N 15 117.31709 . . . . . . . . 41 GLU N . 51233 1 95 . 1 . 1 42 42 GLY H H 1 7.63093 . . . . . . . . 42 GLY H . 51233 1 96 . 1 . 1 42 42 GLY CA C 13 46.08309 . . . . . . . . 42 GLY CA . 51233 1 97 . 1 . 1 42 42 GLY N N 15 108.68827 . . . . . . . . 42 GLY N . 51233 1 98 . 1 . 1 43 43 THR H H 1 7.23083 . . . . . . . . 43 THR H . 51233 1 99 . 1 . 1 43 43 THR N N 15 110.57673 . . . . . . . . 43 THR N . 51233 1 100 . 1 . 1 44 44 PRO CA C 13 66.20216 . . . . . . . . 44 PRO CA . 51233 1 101 . 1 . 1 44 44 PRO CB C 13 31.40900 . . . . . . . . 44 PRO CB . 51233 1 102 . 1 . 1 45 45 LEU H H 1 7.66033 . . . . . . . . 45 LEU H . 51233 1 103 . 1 . 1 45 45 LEU CA C 13 57.86273 . . . . . . . . 45 LEU CA . 51233 1 104 . 1 . 1 45 45 LEU CB C 13 41.58342 . . . . . . . . 45 LEU CB . 51233 1 105 . 1 . 1 45 45 LEU N N 15 118.66934 . . . . . . . . 45 LEU N . 51233 1 106 . 1 . 1 46 46 GLY H H 1 7.48252 . . . . . . . . 46 GLY H . 51233 1 107 . 1 . 1 46 46 GLY CA C 13 46.84278 . . . . . . . . 46 GLY CA . 51233 1 108 . 1 . 1 46 46 GLY N N 15 108.58716 . . . . . . . . 46 GLY N . 51233 1 109 . 1 . 1 47 47 LEU H H 1 8.05395 . . . . . . . . 47 LEU H . 51233 1 110 . 1 . 1 47 47 LEU CA C 13 57.34376 . . . . . . . . 47 LEU CA . 51233 1 111 . 1 . 1 47 47 LEU CB C 13 40.88600 . . . . . . . . 47 LEU CB . 51233 1 112 . 1 . 1 47 47 LEU N N 15 120.94392 . . . . . . . . 47 LEU N . 51233 1 113 . 1 . 1 48 48 GLN H H 1 7.72237 . . . . . . . . 48 GLN H . 51233 1 114 . 1 . 1 48 48 GLN CA C 13 58.34275 . . . . . . . . 48 GLN CA . 51233 1 115 . 1 . 1 48 48 GLN CB C 13 28.51371 . . . . . . . . 48 GLN CB . 51233 1 116 . 1 . 1 48 48 GLN N N 15 120.50787 . . . . . . . . 48 GLN N . 51233 1 117 . 1 . 1 49 49 ALA H H 1 8.24026 . . . . . . . . 49 ALA H . 51233 1 118 . 1 . 1 49 49 ALA CA C 13 54.65092 . . . . . . . . 49 ALA CA . 51233 1 119 . 1 . 1 49 49 ALA CB C 13 18.16758 . . . . . . . . 49 ALA CB . 51233 1 120 . 1 . 1 49 49 ALA N N 15 120.36011 . . . . . . . . 49 ALA N . 51233 1 121 . 1 . 1 50 50 LYS H H 1 7.64619 . . . . . . . . 50 LYS H . 51233 1 122 . 1 . 1 50 50 LYS CA C 13 60.22265 . . . . . . . . 50 LYS CA . 51233 1 123 . 1 . 1 50 50 LYS CB C 13 33.16132 . . . . . . . . 50 LYS CB . 51233 1 124 . 1 . 1 50 50 LYS N N 15 119.21866 . . . . . . . . 50 LYS N . 51233 1 125 . 1 . 1 51 51 GLN H H 1 6.99604 . . . . . . . . 51 GLN H . 51233 1 126 . 1 . 1 51 51 GLN CA C 13 58.31861 . . . . . . . . 51 GLN CA . 51233 1 127 . 1 . 1 51 51 GLN CB C 13 27.98681 . . . . . . . . 51 GLN CB . 51233 1 128 . 1 . 1 51 51 GLN N N 15 113.85964 . . . . . . . . 51 GLN N . 51233 1 129 . 1 . 1 52 52 TYR H H 1 6.58474 . . . . . . . . 52 TYR H . 51233 1 130 . 1 . 1 52 52 TYR CA C 13 60.74357 . . . . . . . . 52 TYR CA . 51233 1 131 . 1 . 1 52 52 TYR CB C 13 38.15706 . . . . . . . . 52 TYR CB . 51233 1 132 . 1 . 1 52 52 TYR N N 15 116.26871 . . . . . . . . 52 TYR N . 51233 1 133 . 1 . 1 53 53 MET H H 1 7.96912 . . . . . . . . 53 MET H . 51233 1 134 . 1 . 1 53 53 MET CA C 13 58.90347 . . . . . . . . 53 MET CA . 51233 1 135 . 1 . 1 53 53 MET CB C 13 34.29863 . . . . . . . . 53 MET CB . 51233 1 136 . 1 . 1 53 53 MET N N 15 118.55473 . . . . . . . . 53 MET N . 51233 1 137 . 1 . 1 54 54 ASP H H 1 8.38961 . . . . . . . . 54 ASP H . 51233 1 138 . 1 . 1 54 54 ASP CA C 13 56.68970 . . . . . . . . 54 ASP CA . 51233 1 139 . 1 . 1 54 54 ASP CB C 13 39.81670 . . . . . . . . 54 ASP CB . 51233 1 140 . 1 . 1 54 54 ASP N N 15 118.71311 . . . . . . . . 54 ASP N . 51233 1 141 . 1 . 1 55 55 ARG H H 1 6.53818 . . . . . . . . 55 ARG H . 51233 1 142 . 1 . 1 55 55 ARG CA C 13 55.55593 . . . . . . . . 55 ARG CA . 51233 1 143 . 1 . 1 55 55 ARG CB C 13 31.64474 . . . . . . . . 55 ARG CB . 51233 1 144 . 1 . 1 55 55 ARG N N 15 114.08314 . . . . . . . . 55 ARG N . 51233 1 145 . 1 . 1 56 56 GLY H H 1 7.57868 . . . . . . . . 56 GLY H . 51233 1 146 . 1 . 1 56 56 GLY CA C 13 45.69752 . . . . . . . . 56 GLY CA . 51233 1 147 . 1 . 1 56 56 GLY N N 15 109.86526 . . . . . . . . 56 GLY N . 51233 1 148 . 1 . 1 57 57 ASP H H 1 7.43193 . . . . . . . . 57 ASP H . 51233 1 149 . 1 . 1 57 57 ASP CA C 13 53.16216 . . . . . . . . 57 ASP CA . 51233 1 150 . 1 . 1 57 57 ASP CB C 13 43.72337 . . . . . . . . 57 ASP CB . 51233 1 151 . 1 . 1 57 57 ASP N N 15 119.61390 . . . . . . . . 57 ASP N . 51233 1 152 . 1 . 1 58 58 LEU H H 1 8.48145 . . . . . . . . 58 LEU H . 51233 1 153 . 1 . 1 58 58 LEU CA C 13 54.42527 . . . . . . . . 58 LEU CA . 51233 1 154 . 1 . 1 58 58 LEU CB C 13 40.78823 . . . . . . . . 58 LEU CB . 51233 1 155 . 1 . 1 58 58 LEU N N 15 119.81542 . . . . . . . . 58 LEU N . 51233 1 156 . 1 . 1 59 59 VAL H H 1 8.78785 . . . . . . . . 59 VAL H . 51233 1 157 . 1 . 1 59 59 VAL N N 15 125.12778 . . . . . . . . 59 VAL N . 51233 1 158 . 1 . 1 60 60 PRO CA C 13 63.66799 . . . . . . . . 60 PRO CA . 51233 1 159 . 1 . 1 60 60 PRO CB C 13 32.91323 . . . . . . . . 60 PRO CB . 51233 1 160 . 1 . 1 61 61 ASP H H 1 8.85365 . . . . . . . . 61 ASP H . 51233 1 161 . 1 . 1 61 61 ASP CA C 13 59.12386 . . . . . . . . 61 ASP CA . 51233 1 162 . 1 . 1 61 61 ASP CB C 13 40.72689 . . . . . . . . 61 ASP CB . 51233 1 163 . 1 . 1 61 61 ASP N N 15 125.99459 . . . . . . . . 61 ASP N . 51233 1 164 . 1 . 1 62 62 GLU H H 1 9.27238 . . . . . . . . 62 GLU H . 51233 1 165 . 1 . 1 62 62 GLU CA C 13 60.38611 . . . . . . . . 62 GLU CA . 51233 1 166 . 1 . 1 62 62 GLU CB C 13 28.70744 . . . . . . . . 62 GLU CB . 51233 1 167 . 1 . 1 62 62 GLU N N 15 118.51904 . . . . . . . . 62 GLU N . 51233 1 168 . 1 . 1 63 63 VAL H H 1 6.57148 . . . . . . . . 63 VAL H . 51233 1 169 . 1 . 1 63 63 VAL CA C 13 64.35927 . . . . . . . . 63 VAL CA . 51233 1 170 . 1 . 1 63 63 VAL CB C 13 32.31049 . . . . . . . . 63 VAL CB . 51233 1 171 . 1 . 1 63 63 VAL N N 15 118.59568 . . . . . . . . 63 VAL N . 51233 1 172 . 1 . 1 64 64 THR H H 1 7.38652 . . . . . . . . 64 THR H . 51233 1 173 . 1 . 1 64 64 THR CA C 13 67.06287 . . . . . . . . 64 THR CA . 51233 1 174 . 1 . 1 64 64 THR CB C 13 68.43857 . . . . . . . . 64 THR CB . 51233 1 175 . 1 . 1 64 64 THR N N 15 118.04284 . . . . . . . . 64 THR N . 51233 1 176 . 1 . 1 65 65 ILE H H 1 8.94349 . . . . . . . . 65 ILE H . 51233 1 177 . 1 . 1 65 65 ILE CA C 13 66.10062 . . . . . . . . 65 ILE CA . 51233 1 178 . 1 . 1 65 65 ILE CB C 13 38.24907 . . . . . . . . 65 ILE CB . 51233 1 179 . 1 . 1 65 65 ILE N N 15 120.29994 . . . . . . . . 65 ILE N . 51233 1 180 . 1 . 1 66 66 GLY H H 1 7.11741 . . . . . . . . 66 GLY H . 51233 1 181 . 1 . 1 66 66 GLY CA C 13 47.39886 . . . . . . . . 66 GLY CA . 51233 1 182 . 1 . 1 66 66 GLY N N 15 104.63504 . . . . . . . . 66 GLY N . 51233 1 183 . 1 . 1 67 67 ILE H H 1 7.02250 . . . . . . . . 67 ILE H . 51233 1 184 . 1 . 1 67 67 ILE CA C 13 63.98702 . . . . . . . . 67 ILE CA . 51233 1 185 . 1 . 1 67 67 ILE CB C 13 37.22524 . . . . . . . . 67 ILE CB . 51233 1 186 . 1 . 1 67 67 ILE N N 15 117.28899 . . . . . . . . 67 ILE N . 51233 1 187 . 1 . 1 68 68 VAL H H 1 6.91659 . . . . . . . . 68 VAL H . 51233 1 188 . 1 . 1 68 68 VAL CA C 13 67.07486 . . . . . . . . 68 VAL CA . 51233 1 189 . 1 . 1 68 68 VAL CB C 13 30.75332 . . . . . . . . 68 VAL CB . 51233 1 190 . 1 . 1 68 68 VAL N N 15 124.75756 . . . . . . . . 68 VAL N . 51233 1 191 . 1 . 1 69 69 ARG H H 1 8.22534 . . . . . . . . 69 ARG H . 51233 1 192 . 1 . 1 69 69 ARG CA C 13 59.93229 . . . . . . . . 69 ARG CA . 51233 1 193 . 1 . 1 69 69 ARG CB C 13 30.10036 . . . . . . . . 69 ARG CB . 51233 1 194 . 1 . 1 69 69 ARG N N 15 121.33581 . . . . . . . . 69 ARG N . 51233 1 195 . 1 . 1 70 70 GLU H H 1 7.03126 . . . . . . . . 70 GLU H . 51233 1 196 . 1 . 1 70 70 GLU CA C 13 58.71343 . . . . . . . . 70 GLU CA . 51233 1 197 . 1 . 1 70 70 GLU CB C 13 29.40813 . . . . . . . . 70 GLU CB . 51233 1 198 . 1 . 1 70 70 GLU N N 15 116.56638 . . . . . . . . 70 GLU N . 51233 1 199 . 1 . 1 71 71 ARG H H 1 7.13668 . . . . . . . . 71 ARG H . 51233 1 200 . 1 . 1 71 71 ARG CA C 13 57.02840 . . . . . . . . 71 ARG CA . 51233 1 201 . 1 . 1 71 71 ARG CB C 13 28.66936 . . . . . . . . 71 ARG CB . 51233 1 202 . 1 . 1 71 71 ARG N N 15 121.38696 . . . . . . . . 71 ARG N . 51233 1 203 . 1 . 1 72 72 LEU H H 1 8.10615 . . . . . . . . 72 LEU H . 51233 1 204 . 1 . 1 72 72 LEU CA C 13 56.02292 . . . . . . . . 72 LEU CA . 51233 1 205 . 1 . 1 72 72 LEU CB C 13 41.70661 . . . . . . . . 72 LEU CB . 51233 1 206 . 1 . 1 72 72 LEU N N 15 117.44820 . . . . . . . . 72 LEU N . 51233 1 207 . 1 . 1 73 73 SER H H 1 6.90021 . . . . . . . . 73 SER H . 51233 1 208 . 1 . 1 73 73 SER CA C 13 59.02470 . . . . . . . . 73 SER CA . 51233 1 209 . 1 . 1 73 73 SER N N 15 111.68845 . . . . . . . . 73 SER N . 51233 1 210 . 1 . 1 74 74 LYS H H 1 6.82779 . . . . . . . . 74 LYS H . 51233 1 211 . 1 . 1 74 74 LYS N N 15 121.13872 . . . . . . . . 74 LYS N . 51233 1 212 . 1 . 1 75 75 ASP CA C 13 56.89957 . . . . . . . . 75 ASP CA . 51233 1 213 . 1 . 1 75 75 ASP CB C 13 40.48775 . . . . . . . . 75 ASP CB . 51233 1 214 . 1 . 1 76 76 ASP H H 1 8.04935 . . . . . . . . 76 ASP H . 51233 1 215 . 1 . 1 76 76 ASP CA C 13 55.28916 . . . . . . . . 76 ASP CA . 51233 1 216 . 1 . 1 76 76 ASP CB C 13 38.45561 . . . . . . . . 76 ASP CB . 51233 1 217 . 1 . 1 76 76 ASP N N 15 118.33928 . . . . . . . . 76 ASP N . 51233 1 218 . 1 . 1 77 77 CYS H H 1 7.34868 . . . . . . . . 77 CYS H . 51233 1 219 . 1 . 1 77 77 CYS CA C 13 60.00067 . . . . . . . . 77 CYS CA . 51233 1 220 . 1 . 1 77 77 CYS CB C 13 27.93122 . . . . . . . . 77 CYS CB . 51233 1 221 . 1 . 1 77 77 CYS N N 15 118.02058 . . . . . . . . 77 CYS N . 51233 1 222 . 1 . 1 78 78 GLN H H 1 7.61386 . . . . . . . . 78 GLN H . 51233 1 223 . 1 . 1 78 78 GLN CA C 13 58.67295 . . . . . . . . 78 GLN CA . 51233 1 224 . 1 . 1 78 78 GLN CB C 13 28.94129 . . . . . . . . 78 GLN CB . 51233 1 225 . 1 . 1 78 78 GLN N N 15 120.34055 . . . . . . . . 78 GLN N . 51233 1 226 . 1 . 1 79 79 ASN H H 1 8.33779 . . . . . . . . 79 ASN H . 51233 1 227 . 1 . 1 79 79 ASN CA C 13 52.77235 . . . . . . . . 79 ASN CA . 51233 1 228 . 1 . 1 79 79 ASN CB C 13 39.58276 . . . . . . . . 79 ASN CB . 51233 1 229 . 1 . 1 79 79 ASN N N 15 116.66498 . . . . . . . . 79 ASN N . 51233 1 230 . 1 . 1 80 80 GLY H H 1 7.29236 . . . . . . . . 80 GLY H . 51233 1 231 . 1 . 1 80 80 GLY CA C 13 44.59653 . . . . . . . . 80 GLY CA . 51233 1 232 . 1 . 1 80 80 GLY N N 15 109.10551 . . . . . . . . 80 GLY N . 51233 1 233 . 1 . 1 81 81 PHE H H 1 8.17689 . . . . . . . . 81 PHE H . 51233 1 234 . 1 . 1 81 81 PHE CB C 13 40.73570 . . . . . . . . 81 PHE CB . 51233 1 235 . 1 . 1 81 81 PHE N N 15 111.04781 . . . . . . . . 81 PHE N . 51233 1 236 . 1 . 1 82 82 LEU H H 1 8.84134 . . . . . . . . 82 LEU H . 51233 1 237 . 1 . 1 82 82 LEU CA C 13 53.59460 . . . . . . . . 82 LEU CA . 51233 1 238 . 1 . 1 82 82 LEU CB C 13 44.95833 . . . . . . . . 82 LEU CB . 51233 1 239 . 1 . 1 82 82 LEU N N 15 122.29061 . . . . . . . . 82 LEU N . 51233 1 240 . 1 . 1 83 83 LEU H H 1 9.39195 . . . . . . . . 83 LEU H . 51233 1 241 . 1 . 1 83 83 LEU CA C 13 55.10598 . . . . . . . . 83 LEU CA . 51233 1 242 . 1 . 1 83 83 LEU N N 15 130.07182 . . . . . . . . 83 LEU N . 51233 1 243 . 1 . 1 84 84 ASP H H 1 8.92882 . . . . . . . . 84 ASP H . 51233 1 244 . 1 . 1 84 84 ASP CB C 13 43.31584 . . . . . . . . 84 ASP CB . 51233 1 245 . 1 . 1 84 84 ASP N N 15 123.42917 . . . . . . . . 84 ASP N . 51233 1 246 . 1 . 1 85 85 GLY H H 1 7.91132 . . . . . . . . 85 GLY H . 51233 1 247 . 1 . 1 85 85 GLY CA C 13 45.80921 . . . . . . . . 85 GLY CA . 51233 1 248 . 1 . 1 85 85 GLY N N 15 111.04326 . . . . . . . . 85 GLY N . 51233 1 249 . 1 . 1 86 86 PHE H H 1 7.34397 . . . . . . . . 86 PHE H . 51233 1 250 . 1 . 1 86 86 PHE N N 15 119.37270 . . . . . . . . 86 PHE N . 51233 1 251 . 1 . 1 88 88 ARG CA C 13 55.51436 . . . . . . . . 88 ARG CA . 51233 1 252 . 1 . 1 89 89 THR H H 1 6.64403 . . . . . . . . 89 THR H . 51233 1 253 . 1 . 1 89 89 THR CA C 13 57.96758 . . . . . . . . 89 THR CA . 51233 1 254 . 1 . 1 89 89 THR N N 15 105.61948 . . . . . . . . 89 THR N . 51233 1 255 . 1 . 1 90 90 VAL H H 1 8.82374 . . . . . . . . 90 VAL H . 51233 1 256 . 1 . 1 90 90 VAL CA C 13 66.97298 . . . . . . . . 90 VAL CA . 51233 1 257 . 1 . 1 90 90 VAL CB C 13 30.94966 . . . . . . . . 90 VAL CB . 51233 1 258 . 1 . 1 90 90 VAL N N 15 125.11999 . . . . . . . . 90 VAL N . 51233 1 259 . 1 . 1 91 91 ALA H H 1 8.42534 . . . . . . . . 91 ALA H . 51233 1 260 . 1 . 1 91 91 ALA CA C 13 55.37401 . . . . . . . . 91 ALA CA . 51233 1 261 . 1 . 1 91 91 ALA CB C 13 17.73568 . . . . . . . . 91 ALA CB . 51233 1 262 . 1 . 1 91 91 ALA N N 15 123.18269 . . . . . . . . 91 ALA N . 51233 1 263 . 1 . 1 92 92 GLN H H 1 7.40694 . . . . . . . . 92 GLN H . 51233 1 264 . 1 . 1 92 92 GLN CA C 13 58.98324 . . . . . . . . 92 GLN CA . 51233 1 265 . 1 . 1 92 92 GLN CB C 13 27.97251 . . . . . . . . 92 GLN CB . 51233 1 266 . 1 . 1 92 92 GLN N N 15 117.68839 . . . . . . . . 92 GLN N . 51233 1 267 . 1 . 1 93 93 ALA H H 1 7.55797 . . . . . . . . 93 ALA H . 51233 1 268 . 1 . 1 93 93 ALA CA C 13 55.09859 . . . . . . . . 93 ALA CA . 51233 1 269 . 1 . 1 93 93 ALA CB C 13 18.55935 . . . . . . . . 93 ALA CB . 51233 1 270 . 1 . 1 93 93 ALA N N 15 125.07088 . . . . . . . . 93 ALA N . 51233 1 271 . 1 . 1 94 94 GLU CA C 13 59.68024 . . . . . . . . 94 GLU CA . 51233 1 272 . 1 . 1 94 94 GLU CB C 13 29.73730 . . . . . . . . 94 GLU CB . 51233 1 273 . 1 . 1 95 95 ALA H H 1 7.56679 . . . . . . . . 95 ALA H . 51233 1 274 . 1 . 1 95 95 ALA CA C 13 54.68726 . . . . . . . . 95 ALA CA . 51233 1 275 . 1 . 1 95 95 ALA CB C 13 18.54333 . . . . . . . . 95 ALA CB . 51233 1 276 . 1 . 1 95 95 ALA N N 15 121.60941 . . . . . . . . 95 ALA N . 51233 1 277 . 1 . 1 96 96 LEU H H 1 8.32062 . . . . . . . . 96 LEU H . 51233 1 278 . 1 . 1 96 96 LEU CA C 13 57.70604 . . . . . . . . 96 LEU CA . 51233 1 279 . 1 . 1 96 96 LEU CB C 13 41.16037 . . . . . . . . 96 LEU CB . 51233 1 280 . 1 . 1 96 96 LEU N N 15 121.43257 . . . . . . . . 96 LEU N . 51233 1 281 . 1 . 1 97 97 GLU H H 1 7.86556 . . . . . . . . 97 GLU H . 51233 1 282 . 1 . 1 97 97 GLU CA C 13 59.43050 . . . . . . . . 97 GLU CA . 51233 1 283 . 1 . 1 97 97 GLU CB C 13 30.29938 . . . . . . . . 97 GLU CB . 51233 1 284 . 1 . 1 97 97 GLU N N 15 118.49316 . . . . . . . . 97 GLU N . 51233 1 285 . 1 . 1 98 98 THR H H 1 7.64658 . . . . . . . . 98 THR H . 51233 1 286 . 1 . 1 98 98 THR CA C 13 66.24722 . . . . . . . . 98 THR CA . 51233 1 287 . 1 . 1 98 98 THR CB C 13 68.93874 . . . . . . . . 98 THR CB . 51233 1 288 . 1 . 1 98 98 THR N N 15 116.07649 . . . . . . . . 98 THR N . 51233 1 289 . 1 . 1 99 99 MET H H 1 8.52865 . . . . . . . . 99 MET H . 51233 1 290 . 1 . 1 99 99 MET CA C 13 59.14592 . . . . . . . . 99 MET CA . 51233 1 291 . 1 . 1 99 99 MET CB C 13 33.09144 . . . . . . . . 99 MET CB . 51233 1 292 . 1 . 1 99 99 MET N N 15 121.86045 . . . . . . . . 99 MET N . 51233 1 293 . 1 . 1 100 100 LEU H H 1 7.97498 . . . . . . . . 100 LEU H . 51233 1 294 . 1 . 1 100 100 LEU CA C 13 56.93587 . . . . . . . . 100 LEU CA . 51233 1 295 . 1 . 1 100 100 LEU CB C 13 40.34246 . . . . . . . . 100 LEU CB . 51233 1 296 . 1 . 1 100 100 LEU N N 15 118.18773 . . . . . . . . 100 LEU N . 51233 1 297 . 1 . 1 101 101 ALA H H 1 8.07557 . . . . . . . . 101 ALA H . 51233 1 298 . 1 . 1 101 101 ALA CA C 13 55.53591 . . . . . . . . 101 ALA CA . 51233 1 299 . 1 . 1 101 101 ALA CB C 13 17.84384 . . . . . . . . 101 ALA CB . 51233 1 300 . 1 . 1 101 101 ALA N N 15 125.03839 . . . . . . . . 101 ALA N . 51233 1 301 . 1 . 1 102 102 ASP H H 1 8.28154 . . . . . . . . 102 ASP H . 51233 1 302 . 1 . 1 102 102 ASP CA C 13 57.18739 . . . . . . . . 102 ASP CA . 51233 1 303 . 1 . 1 102 102 ASP CB C 13 40.82416 . . . . . . . . 102 ASP CB . 51233 1 304 . 1 . 1 102 102 ASP N N 15 119.66707 . . . . . . . . 102 ASP N . 51233 1 305 . 1 . 1 103 103 ILE H H 1 7.20865 . . . . . . . . 103 ILE H . 51233 1 306 . 1 . 1 103 103 ILE CA C 13 60.63870 . . . . . . . . 103 ILE CA . 51233 1 307 . 1 . 1 103 103 ILE CB C 13 38.12635 . . . . . . . . 103 ILE CB . 51233 1 308 . 1 . 1 103 103 ILE N N 15 111.31365 . . . . . . . . 103 ILE N . 51233 1 309 . 1 . 1 104 104 GLY H H 1 7.82293 . . . . . . . . 104 GLY H . 51233 1 310 . 1 . 1 104 104 GLY CA C 13 46.81900 . . . . . . . . 104 GLY CA . 51233 1 311 . 1 . 1 104 104 GLY N N 15 111.07009 . . . . . . . . 104 GLY N . 51233 1 312 . 1 . 1 105 105 ARG H H 1 8.31038 . . . . . . . . 105 ARG H . 51233 1 313 . 1 . 1 105 105 ARG CA C 13 54.01821 . . . . . . . . 105 ARG CA . 51233 1 314 . 1 . 1 105 105 ARG CB C 13 34.92326 . . . . . . . . 105 ARG CB . 51233 1 315 . 1 . 1 105 105 ARG N N 15 119.80127 . . . . . . . . 105 ARG N . 51233 1 316 . 1 . 1 106 106 LYS H H 1 8.17077 . . . . . . . . 106 LYS H . 51233 1 317 . 1 . 1 106 106 LYS CA C 13 55.12134 . . . . . . . . 106 LYS CA . 51233 1 318 . 1 . 1 106 106 LYS CB C 13 35.54725 . . . . . . . . 106 LYS CB . 51233 1 319 . 1 . 1 106 106 LYS N N 15 118.07167 . . . . . . . . 106 LYS N . 51233 1 320 . 1 . 1 107 107 LEU H H 1 8.87427 . . . . . . . . 107 LEU H . 51233 1 321 . 1 . 1 107 107 LEU CA C 13 55.56597 . . . . . . . . 107 LEU CA . 51233 1 322 . 1 . 1 107 107 LEU CB C 13 42.52497 . . . . . . . . 107 LEU CB . 51233 1 323 . 1 . 1 107 107 LEU N N 15 124.28670 . . . . . . . . 107 LEU N . 51233 1 324 . 1 . 1 108 108 ASP H H 1 8.73785 . . . . . . . . 108 ASP H . 51233 1 325 . 1 . 1 108 108 ASP CA C 13 56.81739 . . . . . . . . 108 ASP CA . 51233 1 326 . 1 . 1 108 108 ASP CB C 13 43.37407 . . . . . . . . 108 ASP CB . 51233 1 327 . 1 . 1 108 108 ASP N N 15 117.74478 . . . . . . . . 108 ASP N . 51233 1 328 . 1 . 1 109 109 TYR H H 1 6.56156 . . . . . . . . 109 TYR H . 51233 1 329 . 1 . 1 109 109 TYR CA C 13 55.73563 . . . . . . . . 109 TYR CA . 51233 1 330 . 1 . 1 109 109 TYR CB C 13 44.22574 . . . . . . . . 109 TYR CB . 51233 1 331 . 1 . 1 109 109 TYR N N 15 108.34667 . . . . . . . . 109 TYR N . 51233 1 332 . 1 . 1 110 110 VAL H H 1 8.03986 . . . . . . . . 110 VAL H . 51233 1 333 . 1 . 1 110 110 VAL CA C 13 62.09836 . . . . . . . . 110 VAL CA . 51233 1 334 . 1 . 1 110 110 VAL CB C 13 32.76782 . . . . . . . . 110 VAL CB . 51233 1 335 . 1 . 1 110 110 VAL N N 15 122.17730 . . . . . . . . 110 VAL N . 51233 1 336 . 1 . 1 111 111 ILE H H 1 9.57741 . . . . . . . . 111 ILE H . 51233 1 337 . 1 . 1 111 111 ILE CA C 13 61.01651 . . . . . . . . 111 ILE CA . 51233 1 338 . 1 . 1 111 111 ILE CB C 13 38.28351 . . . . . . . . 111 ILE CB . 51233 1 339 . 1 . 1 111 111 ILE N N 15 129.28379 . . . . . . . . 111 ILE N . 51233 1 340 . 1 . 1 112 112 HIS H H 1 9.19044 . . . . . . . . 112 HIS H . 51233 1 341 . 1 . 1 112 112 HIS CA C 13 53.02048 . . . . . . . . 112 HIS CA . 51233 1 342 . 1 . 1 112 112 HIS CB C 13 31.38324 . . . . . . . . 112 HIS CB . 51233 1 343 . 1 . 1 112 112 HIS N N 15 130.42628 . . . . . . . . 112 HIS N . 51233 1 344 . 1 . 1 113 113 ILE H H 1 8.65996 . . . . . . . . 113 ILE H . 51233 1 345 . 1 . 1 113 113 ILE CA C 13 61.54547 . . . . . . . . 113 ILE CA . 51233 1 346 . 1 . 1 113 113 ILE CB C 13 36.93872 . . . . . . . . 113 ILE CB . 51233 1 347 . 1 . 1 113 113 ILE N N 15 128.39422 . . . . . . . . 113 ILE N . 51233 1 348 . 1 . 1 114 114 ASP H H 1 8.75589 . . . . . . . . 114 ASP H . 51233 1 349 . 1 . 1 114 114 ASP CA C 13 54.78305 . . . . . . . . 114 ASP CA . 51233 1 350 . 1 . 1 114 114 ASP CB C 13 42.67785 . . . . . . . . 114 ASP CB . 51233 1 351 . 1 . 1 114 114 ASP N N 15 130.10150 . . . . . . . . 114 ASP N . 51233 1 352 . 1 . 1 115 115 VAL H H 1 7.41153 . . . . . . . . 115 VAL H . 51233 1 353 . 1 . 1 115 115 VAL CA C 13 61.01973 . . . . . . . . 115 VAL CA . 51233 1 354 . 1 . 1 115 115 VAL CB C 13 36.80396 . . . . . . . . 115 VAL CB . 51233 1 355 . 1 . 1 115 115 VAL N N 15 126.20596 . . . . . . . . 115 VAL N . 51233 1 356 . 1 . 1 116 116 ARG H H 1 8.59793 . . . . . . . . 116 ARG H . 51233 1 357 . 1 . 1 116 116 ARG CA C 13 56.65906 . . . . . . . . 116 ARG CA . 51233 1 358 . 1 . 1 116 116 ARG CB C 13 31.09135 . . . . . . . . 116 ARG CB . 51233 1 359 . 1 . 1 116 116 ARG N N 15 125.73727 . . . . . . . . 116 ARG N . 51233 1 360 . 1 . 1 117 117 GLN H H 1 8.77847 . . . . . . . . 117 GLN H . 51233 1 361 . 1 . 1 117 117 GLN CA C 13 59.92581 . . . . . . . . 117 GLN CA . 51233 1 362 . 1 . 1 117 117 GLN CB C 13 28.61995 . . . . . . . . 117 GLN CB . 51233 1 363 . 1 . 1 117 117 GLN N N 15 120.89031 . . . . . . . . 117 GLN N . 51233 1 364 . 1 . 1 118 118 ASP H H 1 8.73459 . . . . . . . . 118 ASP H . 51233 1 365 . 1 . 1 118 118 ASP CA C 13 56.81029 . . . . . . . . 118 ASP CA . 51233 1 366 . 1 . 1 118 118 ASP CB C 13 39.93331 . . . . . . . . 118 ASP CB . 51233 1 367 . 1 . 1 118 118 ASP N N 15 116.23803 . . . . . . . . 118 ASP N . 51233 1 368 . 1 . 1 119 119 VAL H H 1 6.88317 . . . . . . . . 119 VAL H . 51233 1 369 . 1 . 1 119 119 VAL CA C 13 63.66825 . . . . . . . . 119 VAL CA . 51233 1 370 . 1 . 1 119 119 VAL CB C 13 31.86532 . . . . . . . . 119 VAL CB . 51233 1 371 . 1 . 1 119 119 VAL N N 15 116.45861 . . . . . . . . 119 VAL N . 51233 1 372 . 1 . 1 120 120 LEU H H 1 7.46761 . . . . . . . . 120 LEU H . 51233 1 373 . 1 . 1 120 120 LEU CA C 13 58.17142 . . . . . . . . 120 LEU CA . 51233 1 374 . 1 . 1 120 120 LEU CB C 13 40.91271 . . . . . . . . 120 LEU CB . 51233 1 375 . 1 . 1 120 120 LEU N N 15 121.02009 . . . . . . . . 120 LEU N . 51233 1 376 . 1 . 1 121 121 MET H H 1 8.11473 . . . . . . . . 121 MET H . 51233 1 377 . 1 . 1 121 121 MET CA C 13 58.91853 . . . . . . . . 121 MET CA . 51233 1 378 . 1 . 1 121 121 MET CB C 13 30.92414 . . . . . . . . 121 MET CB . 51233 1 379 . 1 . 1 121 121 MET N N 15 118.17866 . . . . . . . . 121 MET N . 51233 1 380 . 1 . 1 122 122 GLU H H 1 7.67629 . . . . . . . . 122 GLU H . 51233 1 381 . 1 . 1 122 122 GLU CA C 13 58.77847 . . . . . . . . 122 GLU CA . 51233 1 382 . 1 . 1 122 122 GLU CB C 13 30.01676 . . . . . . . . 122 GLU CB . 51233 1 383 . 1 . 1 122 122 GLU N N 15 118.58986 . . . . . . . . 122 GLU N . 51233 1 384 . 1 . 1 123 123 ARG H H 1 7.85051 . . . . . . . . 123 ARG H . 51233 1 385 . 1 . 1 123 123 ARG CA C 13 59.57507 . . . . . . . . 123 ARG CA . 51233 1 386 . 1 . 1 123 123 ARG CB C 13 30.67913 . . . . . . . . 123 ARG CB . 51233 1 387 . 1 . 1 123 123 ARG N N 15 121.59715 . . . . . . . . 123 ARG N . 51233 1 388 . 1 . 1 124 124 LEU H H 1 7.90011 . . . . . . . . 124 LEU H . 51233 1 389 . 1 . 1 124 124 LEU CA C 13 57.48849 . . . . . . . . 124 LEU CA . 51233 1 390 . 1 . 1 124 124 LEU CB C 13 42.62060 . . . . . . . . 124 LEU CB . 51233 1 391 . 1 . 1 124 124 LEU N N 15 116.52105 . . . . . . . . 124 LEU N . 51233 1 392 . 1 . 1 125 125 THR H H 1 7.70153 . . . . . . . . 125 THR H . 51233 1 393 . 1 . 1 125 125 THR CA C 13 64.24436 . . . . . . . . 125 THR CA . 51233 1 394 . 1 . 1 125 125 THR CB C 13 68.98174 . . . . . . . . 125 THR CB . 51233 1 395 . 1 . 1 125 125 THR N N 15 107.50805 . . . . . . . . 125 THR N . 51233 1 396 . 1 . 1 126 126 GLY H H 1 6.41758 . . . . . . . . 126 GLY H . 51233 1 397 . 1 . 1 126 126 GLY CA C 13 43.55928 . . . . . . . . 126 GLY CA . 51233 1 398 . 1 . 1 126 126 GLY N N 15 105.44621 . . . . . . . . 126 GLY N . 51233 1 399 . 1 . 1 127 127 ARG H H 1 6.21863 . . . . . . . . 127 ARG H . 51233 1 400 . 1 . 1 127 127 ARG CA C 13 56.69760 . . . . . . . . 127 ARG CA . 51233 1 401 . 1 . 1 127 127 ARG CB C 13 30.08309 . . . . . . . . 127 ARG CB . 51233 1 402 . 1 . 1 127 127 ARG N N 15 122.30131 . . . . . . . . 127 ARG N . 51233 1 403 . 1 . 1 128 128 ARG H H 1 6.18177 . . . . . . . . 128 ARG H . 51233 1 404 . 1 . 1 128 128 ARG N N 15 128.59411 . . . . . . . . 128 ARG N . 51233 1 405 . 1 . 1 136 136 THR CA C 13 65.32334 . . . . . . . . 136 THR CA . 51233 1 406 . 1 . 1 136 136 THR CB C 13 72.06497 . . . . . . . . 136 THR CB . 51233 1 407 . 1 . 1 137 137 TYR H H 1 7.64697 . . . . . . . . 137 TYR H . 51233 1 408 . 1 . 1 137 137 TYR CA C 13 56.64805 . . . . . . . . 137 TYR CA . 51233 1 409 . 1 . 1 137 137 TYR CB C 13 41.73719 . . . . . . . . 137 TYR CB . 51233 1 410 . 1 . 1 137 137 TYR N N 15 125.43258 . . . . . . . . 137 TYR N . 51233 1 411 . 1 . 1 138 138 HIS H H 1 8.33140 . . . . . . . . 138 HIS H . 51233 1 412 . 1 . 1 138 138 HIS CA C 13 57.38983 . . . . . . . . 138 HIS CA . 51233 1 413 . 1 . 1 138 138 HIS CB C 13 33.87304 . . . . . . . . 138 HIS CB . 51233 1 414 . 1 . 1 138 138 HIS N N 15 122.98675 . . . . . . . . 138 HIS N . 51233 1 415 . 1 . 1 139 139 LEU H H 1 7.06562 . . . . . . . . 139 LEU H . 51233 1 416 . 1 . 1 139 139 LEU CA C 13 57.55898 . . . . . . . . 139 LEU CA . 51233 1 417 . 1 . 1 139 139 LEU CB C 13 41.64804 . . . . . . . . 139 LEU CB . 51233 1 418 . 1 . 1 139 139 LEU N N 15 124.26765 . . . . . . . . 139 LEU N . 51233 1 419 . 1 . 1 140 140 ILE H H 1 8.96121 . . . . . . . . 140 ILE H . 51233 1 420 . 1 . 1 140 140 ILE CA C 13 61.74279 . . . . . . . . 140 ILE CA . 51233 1 421 . 1 . 1 140 140 ILE CB C 13 39.46456 . . . . . . . . 140 ILE CB . 51233 1 422 . 1 . 1 140 140 ILE N N 15 117.00868 . . . . . . . . 140 ILE N . 51233 1 423 . 1 . 1 141 141 PHE H H 1 9.02187 . . . . . . . . 141 PHE H . 51233 1 424 . 1 . 1 141 141 PHE CA C 13 58.37351 . . . . . . . . 141 PHE CA . 51233 1 425 . 1 . 1 141 141 PHE CB C 13 40.19166 . . . . . . . . 141 PHE CB . 51233 1 426 . 1 . 1 141 141 PHE N N 15 119.36236 . . . . . . . . 141 PHE N . 51233 1 427 . 1 . 1 142 142 HIS H H 1 8.33445 . . . . . . . . 142 HIS H . 51233 1 428 . 1 . 1 142 142 HIS N N 15 115.51560 . . . . . . . . 142 HIS N . 51233 1 429 . 1 . 1 144 144 PRO CA C 13 59.70358 . . . . . . . . 144 PRO CA . 51233 1 430 . 1 . 1 144 144 PRO CB C 13 28.22523 . . . . . . . . 144 PRO CB . 51233 1 431 . 1 . 1 145 145 ALA H H 1 7.82664 . . . . . . . . 145 ALA H . 51233 1 432 . 1 . 1 145 145 ALA CA C 13 53.23355 . . . . . . . . 145 ALA CA . 51233 1 433 . 1 . 1 145 145 ALA CB C 13 17.03406 . . . . . . . . 145 ALA CB . 51233 1 434 . 1 . 1 145 145 ALA N N 15 125.48590 . . . . . . . . 145 ALA N . 51233 1 435 . 1 . 1 146 146 LYS H H 1 4.97943 . . . . . . . . 146 LYS H . 51233 1 436 . 1 . 1 146 146 LYS N N 15 117.18101 . . . . . . . . 146 LYS N . 51233 1 437 . 1 . 1 147 147 PRO CA C 13 61.90420 . . . . . . . . 147 PRO CA . 51233 1 438 . 1 . 1 147 147 PRO CB C 13 30.41451 . . . . . . . . 147 PRO CB . 51233 1 439 . 1 . 1 148 148 GLY H H 1 5.96732 . . . . . . . . 148 GLY H . 51233 1 440 . 1 . 1 148 148 GLY CA C 13 43.78815 . . . . . . . . 148 GLY CA . 51233 1 441 . 1 . 1 148 148 GLY N N 15 107.93772 . . . . . . . . 148 GLY N . 51233 1 442 . 1 . 1 149 149 VAL H H 1 2.58115 . . . . . . . . 149 VAL H . 51233 1 443 . 1 . 1 149 149 VAL N N 15 122.57761 . . . . . . . . 149 VAL N . 51233 1 444 . 1 . 1 158 158 TYR CA C 13 52.98225 . . . . . . . . 158 TYR CA . 51233 1 445 . 1 . 1 158 158 TYR CB C 13 40.63715 . . . . . . . . 158 TYR CB . 51233 1 446 . 1 . 1 159 159 GLN H H 1 6.94954 . . . . . . . . 159 GLN H . 51233 1 447 . 1 . 1 159 159 GLN CA C 13 51.60314 . . . . . . . . 159 GLN CA . 51233 1 448 . 1 . 1 159 159 GLN CB C 13 29.45756 . . . . . . . . 159 GLN CB . 51233 1 449 . 1 . 1 159 159 GLN N N 15 119.93465 . . . . . . . . 159 GLN N . 51233 1 450 . 1 . 1 160 160 ARG H H 1 8.08108 . . . . . . . . 160 ARG H . 51233 1 451 . 1 . 1 160 160 ARG N N 15 129.25451 . . . . . . . . 160 ARG N . 51233 1 452 . 1 . 1 161 161 ALA CA C 13 54.16897 . . . . . . . . 161 ALA CA . 51233 1 453 . 1 . 1 161 161 ALA CB C 13 18.04164 . . . . . . . . 161 ALA CB . 51233 1 454 . 1 . 1 162 162 ASP H H 1 7.58607 . . . . . . . . 162 ASP H . 51233 1 455 . 1 . 1 162 162 ASP CA C 13 52.55878 . . . . . . . . 162 ASP CA . 51233 1 456 . 1 . 1 162 162 ASP CB C 13 38.00471 . . . . . . . . 162 ASP CB . 51233 1 457 . 1 . 1 162 162 ASP N N 15 111.04134 . . . . . . . . 162 ASP N . 51233 1 458 . 1 . 1 163 163 ASP H H 1 6.42838 . . . . . . . . 163 ASP H . 51233 1 459 . 1 . 1 163 163 ASP CA C 13 53.55761 . . . . . . . . 163 ASP CA . 51233 1 460 . 1 . 1 163 163 ASP CB C 13 38.82638 . . . . . . . . 163 ASP CB . 51233 1 461 . 1 . 1 163 163 ASP N N 15 123.48544 . . . . . . . . 163 ASP N . 51233 1 462 . 1 . 1 164 164 ASN H H 1 6.38595 . . . . . . . . 164 ASN H . 51233 1 463 . 1 . 1 164 164 ASN CA C 13 52.38289 . . . . . . . . 164 ASN CA . 51233 1 464 . 1 . 1 164 164 ASN CB C 13 40.53025 . . . . . . . . 164 ASN CB . 51233 1 465 . 1 . 1 164 164 ASN N N 15 115.09476 . . . . . . . . 164 ASN N . 51233 1 466 . 1 . 1 165 165 GLU H H 1 8.77245 . . . . . . . . 165 GLU H . 51233 1 467 . 1 . 1 165 165 GLU CA C 13 60.73721 . . . . . . . . 165 GLU CA . 51233 1 468 . 1 . 1 165 165 GLU CB C 13 29.60393 . . . . . . . . 165 GLU CB . 51233 1 469 . 1 . 1 165 165 GLU N N 15 122.99315 . . . . . . . . 165 GLU N . 51233 1 470 . 1 . 1 166 166 ALA H H 1 8.08735 . . . . . . . . 166 ALA H . 51233 1 471 . 1 . 1 166 166 ALA CA C 13 54.80349 . . . . . . . . 166 ALA CA . 51233 1 472 . 1 . 1 166 166 ALA CB C 13 18.28870 . . . . . . . . 166 ALA CB . 51233 1 473 . 1 . 1 166 166 ALA N N 15 121.31793 . . . . . . . . 166 ALA N . 51233 1 474 . 1 . 1 167 167 THR H H 1 7.51255 . . . . . . . . 167 THR H . 51233 1 475 . 1 . 1 167 167 THR CA C 13 65.46184 . . . . . . . . 167 THR CA . 51233 1 476 . 1 . 1 167 167 THR CB C 13 67.99232 . . . . . . . . 167 THR CB . 51233 1 477 . 1 . 1 167 167 THR N N 15 116.00086 . . . . . . . . 167 THR N . 51233 1 478 . 1 . 1 168 168 VAL H H 1 8.24859 . . . . . . . . 168 VAL H . 51233 1 479 . 1 . 1 168 168 VAL N N 15 123.15904 . . . . . . . . 168 VAL N . 51233 1 480 . 1 . 1 169 169 ALA CA C 13 55.71520 . . . . . . . . 169 ALA CA . 51233 1 481 . 1 . 1 169 169 ALA CB C 13 17.53616 . . . . . . . . 169 ALA CB . 51233 1 482 . 1 . 1 170 170 ASN H H 1 7.22820 . . . . . . . . 170 ASN H . 51233 1 483 . 1 . 1 170 170 ASN CA C 13 56.62433 . . . . . . . . 170 ASN CA . 51233 1 484 . 1 . 1 170 170 ASN CB C 13 39.15717 . . . . . . . . 170 ASN CB . 51233 1 485 . 1 . 1 170 170 ASN N N 15 116.63640 . . . . . . . . 170 ASN N . 51233 1 486 . 1 . 1 171 171 ARG H H 1 8.33922 . . . . . . . . 171 ARG H . 51233 1 487 . 1 . 1 171 171 ARG CB C 13 31.13401 . . . . . . . . 171 ARG CB . 51233 1 488 . 1 . 1 171 171 ARG N N 15 118.56138 . . . . . . . . 171 ARG N . 51233 1 489 . 1 . 1 172 172 LEU H H 1 8.68666 . . . . . . . . 172 LEU H . 51233 1 490 . 1 . 1 172 172 LEU CA C 13 58.91711 . . . . . . . . 172 LEU CA . 51233 1 491 . 1 . 1 172 172 LEU CB C 13 40.82164 . . . . . . . . 172 LEU CB . 51233 1 492 . 1 . 1 172 172 LEU N N 15 121.53915 . . . . . . . . 172 LEU N . 51233 1 493 . 1 . 1 173 173 GLU H H 1 7.39623 . . . . . . . . 173 GLU H . 51233 1 494 . 1 . 1 173 173 GLU CA C 13 60.17078 . . . . . . . . 173 GLU CA . 51233 1 495 . 1 . 1 173 173 GLU CB C 13 29.60663 . . . . . . . . 173 GLU CB . 51233 1 496 . 1 . 1 173 173 GLU N N 15 120.58882 . . . . . . . . 173 GLU N . 51233 1 497 . 1 . 1 174 174 VAL H H 1 8.43855 . . . . . . . . 174 VAL H . 51233 1 498 . 1 . 1 174 174 VAL CA C 13 65.81717 . . . . . . . . 174 VAL CA . 51233 1 499 . 1 . 1 174 174 VAL CB C 13 32.25143 . . . . . . . . 174 VAL CB . 51233 1 500 . 1 . 1 174 174 VAL N N 15 117.55768 . . . . . . . . 174 VAL N . 51233 1 501 . 1 . 1 175 175 ASN H H 1 7.78756 . . . . . . . . 175 ASN H . 51233 1 502 . 1 . 1 175 175 ASN CA C 13 57.38930 . . . . . . . . 175 ASN CA . 51233 1 503 . 1 . 1 175 175 ASN CB C 13 39.81229 . . . . . . . . 175 ASN CB . 51233 1 504 . 1 . 1 175 175 ASN N N 15 116.53222 . . . . . . . . 175 ASN N . 51233 1 505 . 1 . 1 176 176 MET H H 1 8.67843 . . . . . . . . 176 MET H . 51233 1 506 . 1 . 1 176 176 MET CA C 13 59.61286 . . . . . . . . 176 MET CA . 51233 1 507 . 1 . 1 176 176 MET N N 15 121.31327 . . . . . . . . 176 MET N . 51233 1 508 . 1 . 1 177 177 LYS H H 1 7.36757 . . . . . . . . 177 LYS H . 51233 1 509 . 1 . 1 177 177 LYS CA C 13 59.21768 . . . . . . . . 177 LYS CA . 51233 1 510 . 1 . 1 177 177 LYS CB C 13 32.71182 . . . . . . . . 177 LYS CB . 51233 1 511 . 1 . 1 177 177 LYS N N 15 118.02993 . . . . . . . . 177 LYS N . 51233 1 512 . 1 . 1 178 178 GLN H H 1 6.95957 . . . . . . . . 178 GLN H . 51233 1 513 . 1 . 1 178 178 GLN CA C 13 55.52926 . . . . . . . . 178 GLN CA . 51233 1 514 . 1 . 1 178 178 GLN CB C 13 28.64001 . . . . . . . . 178 GLN CB . 51233 1 515 . 1 . 1 178 178 GLN N N 15 113.96348 . . . . . . . . 178 GLN N . 51233 1 516 . 1 . 1 179 179 MET H H 1 7.71454 . . . . . . . . 179 MET H . 51233 1 517 . 1 . 1 179 179 MET CA C 13 58.03325 . . . . . . . . 179 MET CA . 51233 1 518 . 1 . 1 179 179 MET CB C 13 32.73381 . . . . . . . . 179 MET CB . 51233 1 519 . 1 . 1 179 179 MET N N 15 118.77618 . . . . . . . . 179 MET N . 51233 1 520 . 1 . 1 180 180 LYS H H 1 7.71716 . . . . . . . . 180 LYS H . 51233 1 521 . 1 . 1 180 180 LYS N N 15 119.03282 . . . . . . . . 180 LYS N . 51233 1 522 . 1 . 1 181 181 PRO CA C 13 65.40930 . . . . . . . . 181 PRO CA . 51233 1 523 . 1 . 1 181 181 PRO CB C 13 31.02683 . . . . . . . . 181 PRO CB . 51233 1 524 . 1 . 1 182 182 LEU H H 1 7.10437 . . . . . . . . 182 LEU H . 51233 1 525 . 1 . 1 182 182 LEU CA C 13 57.74837 . . . . . . . . 182 LEU CA . 51233 1 526 . 1 . 1 182 182 LEU CB C 13 43.01810 . . . . . . . . 182 LEU CB . 51233 1 527 . 1 . 1 182 182 LEU N N 15 121.26930 . . . . . . . . 182 LEU N . 51233 1 528 . 1 . 1 183 183 VAL H H 1 8.45087 . . . . . . . . 183 VAL H . 51233 1 529 . 1 . 1 183 183 VAL CA C 13 67.33706 . . . . . . . . 183 VAL CA . 51233 1 530 . 1 . 1 183 183 VAL CB C 13 31.53911 . . . . . . . . 183 VAL CB . 51233 1 531 . 1 . 1 183 183 VAL N N 15 121.96964 . . . . . . . . 183 VAL N . 51233 1 532 . 1 . 1 184 184 ASP H H 1 7.89248 . . . . . . . . 184 ASP H . 51233 1 533 . 1 . 1 184 184 ASP CA C 13 57.68893 . . . . . . . . 184 ASP CA . 51233 1 534 . 1 . 1 184 184 ASP CB C 13 40.42538 . . . . . . . . 184 ASP CB . 51233 1 535 . 1 . 1 184 184 ASP N N 15 118.97714 . . . . . . . . 184 ASP N . 51233 1 536 . 1 . 1 185 185 PHE H H 1 7.92247 . . . . . . . . 185 PHE H . 51233 1 537 . 1 . 1 185 185 PHE CA C 13 61.58979 . . . . . . . . 185 PHE CA . 51233 1 538 . 1 . 1 185 185 PHE CB C 13 39.51564 . . . . . . . . 185 PHE CB . 51233 1 539 . 1 . 1 185 185 PHE N N 15 121.18341 . . . . . . . . 185 PHE N . 51233 1 540 . 1 . 1 186 186 TYR H H 1 8.27401 . . . . . . . . 186 TYR H . 51233 1 541 . 1 . 1 186 186 TYR CA C 13 61.18688 . . . . . . . . 186 TYR CA . 51233 1 542 . 1 . 1 186 186 TYR CB C 13 38.54058 . . . . . . . . 186 TYR CB . 51233 1 543 . 1 . 1 186 186 TYR N N 15 117.30314 . . . . . . . . 186 TYR N . 51233 1 544 . 1 . 1 187 187 GLU H H 1 9.35321 . . . . . . . . 187 GLU H . 51233 1 545 . 1 . 1 187 187 GLU CA C 13 59.78099 . . . . . . . . 187 GLU CA . 51233 1 546 . 1 . 1 187 187 GLU CB C 13 29.41661 . . . . . . . . 187 GLU CB . 51233 1 547 . 1 . 1 187 187 GLU N N 15 126.84793 . . . . . . . . 187 GLU N . 51233 1 548 . 1 . 1 188 188 GLN H H 1 7.81058 . . . . . . . . 188 GLN H . 51233 1 549 . 1 . 1 188 188 GLN CA C 13 58.66400 . . . . . . . . 188 GLN CA . 51233 1 550 . 1 . 1 188 188 GLN CB C 13 27.90904 . . . . . . . . 188 GLN CB . 51233 1 551 . 1 . 1 188 188 GLN N N 15 119.73394 . . . . . . . . 188 GLN N . 51233 1 552 . 1 . 1 189 189 LYS H H 1 7.08579 . . . . . . . . 189 LYS H . 51233 1 553 . 1 . 1 189 189 LYS CA C 13 56.33033 . . . . . . . . 189 LYS CA . 51233 1 554 . 1 . 1 189 189 LYS CB C 13 32.61637 . . . . . . . . 189 LYS CB . 51233 1 555 . 1 . 1 189 189 LYS N N 15 115.55932 . . . . . . . . 189 LYS N . 51233 1 556 . 1 . 1 190 190 GLY H H 1 7.42778 . . . . . . . . 190 GLY H . 51233 1 557 . 1 . 1 190 190 GLY CA C 13 45.41642 . . . . . . . . 190 GLY CA . 51233 1 558 . 1 . 1 190 190 GLY N N 15 105.67157 . . . . . . . . 190 GLY N . 51233 1 559 . 1 . 1 191 191 TYR H H 1 6.86817 . . . . . . . . 191 TYR H . 51233 1 560 . 1 . 1 191 191 TYR CA C 13 55.33539 . . . . . . . . 191 TYR CA . 51233 1 561 . 1 . 1 191 191 TYR CB C 13 39.83524 . . . . . . . . 191 TYR CB . 51233 1 562 . 1 . 1 191 191 TYR N N 15 116.13038 . . . . . . . . 191 TYR N . 51233 1 563 . 1 . 1 192 192 LEU H H 1 7.10651 . . . . . . . . 192 LEU H . 51233 1 564 . 1 . 1 192 192 LEU CA C 13 56.13012 . . . . . . . . 192 LEU CA . 51233 1 565 . 1 . 1 192 192 LEU CB C 13 43.41248 . . . . . . . . 192 LEU CB . 51233 1 566 . 1 . 1 192 192 LEU N N 15 120.05995 . . . . . . . . 192 LEU N . 51233 1 567 . 1 . 1 193 193 ARG H H 1 9.42638 . . . . . . . . 193 ARG H . 51233 1 568 . 1 . 1 193 193 ARG CA C 13 53.67390 . . . . . . . . 193 ARG CA . 51233 1 569 . 1 . 1 193 193 ARG CB C 13 32.99907 . . . . . . . . 193 ARG CB . 51233 1 570 . 1 . 1 193 193 ARG N N 15 129.51682 . . . . . . . . 193 ARG N . 51233 1 571 . 1 . 1 194 194 ASN H H 1 8.96672 . . . . . . . . 194 ASN H . 51233 1 572 . 1 . 1 194 194 ASN CA C 13 54.01986 . . . . . . . . 194 ASN CA . 51233 1 573 . 1 . 1 194 194 ASN CB C 13 41.10749 . . . . . . . . 194 ASN CB . 51233 1 574 . 1 . 1 194 194 ASN N N 15 123.80434 . . . . . . . . 194 ASN N . 51233 1 575 . 1 . 1 195 195 ILE H H 1 9.17890 . . . . . . . . 195 ILE H . 51233 1 576 . 1 . 1 195 195 ILE CA C 13 56.91429 . . . . . . . . 195 ILE CA . 51233 1 577 . 1 . 1 195 195 ILE CB C 13 40.23916 . . . . . . . . 195 ILE CB . 51233 1 578 . 1 . 1 195 195 ILE N N 15 127.05984 . . . . . . . . 195 ILE N . 51233 1 579 . 1 . 1 196 196 ASN H H 1 9.39533 . . . . . . . . 196 ASN H . 51233 1 580 . 1 . 1 196 196 ASN CA C 13 53.04721 . . . . . . . . 196 ASN CA . 51233 1 581 . 1 . 1 196 196 ASN CB C 13 37.52009 . . . . . . . . 196 ASN CB . 51233 1 582 . 1 . 1 196 196 ASN N N 15 125.12935 . . . . . . . . 196 ASN N . 51233 1 583 . 1 . 1 197 197 GLY H H 1 8.94117 . . . . . . . . 197 GLY H . 51233 1 584 . 1 . 1 197 197 GLY CA C 13 46.56897 . . . . . . . . 197 GLY CA . 51233 1 585 . 1 . 1 197 197 GLY N N 15 114.41200 . . . . . . . . 197 GLY N . 51233 1 586 . 1 . 1 198 198 GLU H H 1 8.73381 . . . . . . . . 198 GLU H . 51233 1 587 . 1 . 1 198 198 GLU CA C 13 55.83548 . . . . . . . . 198 GLU CA . 51233 1 588 . 1 . 1 198 198 GLU CB C 13 28.19488 . . . . . . . . 198 GLU CB . 51233 1 589 . 1 . 1 198 198 GLU N N 15 127.29749 . . . . . . . . 198 GLU N . 51233 1 590 . 1 . 1 199 199 GLN H H 1 7.21247 . . . . . . . . 199 GLN H . 51233 1 591 . 1 . 1 199 199 GLN CA C 13 53.85299 . . . . . . . . 199 GLN CA . 51233 1 592 . 1 . 1 199 199 GLN CB C 13 35.15288 . . . . . . . . 199 GLN CB . 51233 1 593 . 1 . 1 199 199 GLN N N 15 116.03543 . . . . . . . . 199 GLN N . 51233 1 594 . 1 . 1 200 200 ASP H H 1 8.90195 . . . . . . . . 200 ASP H . 51233 1 595 . 1 . 1 200 200 ASP CA C 13 55.56214 . . . . . . . . 200 ASP CA . 51233 1 596 . 1 . 1 200 200 ASP CB C 13 42.96739 . . . . . . . . 200 ASP CB . 51233 1 597 . 1 . 1 200 200 ASP N N 15 120.78865 . . . . . . . . 200 ASP N . 51233 1 598 . 1 . 1 201 201 MET H H 1 9.77440 . . . . . . . . 201 MET H . 51233 1 599 . 1 . 1 201 201 MET CA C 13 61.23482 . . . . . . . . 201 MET CA . 51233 1 600 . 1 . 1 201 201 MET CB C 13 34.16319 . . . . . . . . 201 MET CB . 51233 1 601 . 1 . 1 201 201 MET N N 15 123.62232 . . . . . . . . 201 MET N . 51233 1 602 . 1 . 1 202 202 GLU H H 1 9.61208 . . . . . . . . 202 GLU H . 51233 1 603 . 1 . 1 202 202 GLU CA C 13 59.29430 . . . . . . . . 202 GLU CA . 51233 1 604 . 1 . 1 202 202 GLU CB C 13 29.53440 . . . . . . . . 202 GLU CB . 51233 1 605 . 1 . 1 202 202 GLU N N 15 120.30196 . . . . . . . . 202 GLU N . 51233 1 606 . 1 . 1 203 203 LYS H H 1 8.29515 . . . . . . . . 203 LYS H . 51233 1 607 . 1 . 1 203 203 LYS CA C 13 58.11003 . . . . . . . . 203 LYS CA . 51233 1 608 . 1 . 1 203 203 LYS CB C 13 32.41188 . . . . . . . . 203 LYS CB . 51233 1 609 . 1 . 1 203 203 LYS N N 15 126.28302 . . . . . . . . 203 LYS N . 51233 1 610 . 1 . 1 204 204 VAL H H 1 8.85129 . . . . . . . . 204 VAL H . 51233 1 611 . 1 . 1 204 204 VAL CA C 13 68.00797 . . . . . . . . 204 VAL CA . 51233 1 612 . 1 . 1 204 204 VAL CB C 13 32.81434 . . . . . . . . 204 VAL CB . 51233 1 613 . 1 . 1 204 204 VAL N N 15 120.79126 . . . . . . . . 204 VAL N . 51233 1 614 . 1 . 1 205 205 PHE H H 1 8.22499 . . . . . . . . 205 PHE H . 51233 1 615 . 1 . 1 205 205 PHE CA C 13 61.62260 . . . . . . . . 205 PHE CA . 51233 1 616 . 1 . 1 205 205 PHE CB C 13 39.37076 . . . . . . . . 205 PHE CB . 51233 1 617 . 1 . 1 205 205 PHE N N 15 118.32432 . . . . . . . . 205 PHE N . 51233 1 618 . 1 . 1 206 206 ALA H H 1 8.73788 . . . . . . . . 206 ALA H . 51233 1 619 . 1 . 1 206 206 ALA CA C 13 56.14377 . . . . . . . . 206 ALA CA . 51233 1 620 . 1 . 1 206 206 ALA CB C 13 18.29948 . . . . . . . . 206 ALA CB . 51233 1 621 . 1 . 1 206 206 ALA N N 15 124.10421 . . . . . . . . 206 ALA N . 51233 1 622 . 1 . 1 207 207 ASP H H 1 8.71717 . . . . . . . . 207 ASP H . 51233 1 623 . 1 . 1 207 207 ASP CA C 13 57.79906 . . . . . . . . 207 ASP CA . 51233 1 624 . 1 . 1 207 207 ASP CB C 13 39.89411 . . . . . . . . 207 ASP CB . 51233 1 625 . 1 . 1 207 207 ASP N N 15 121.99369 . . . . . . . . 207 ASP N . 51233 1 626 . 1 . 1 208 208 ILE H H 1 8.55509 . . . . . . . . 208 ILE H . 51233 1 627 . 1 . 1 208 208 ILE CA C 13 66.99210 . . . . . . . . 208 ILE CA . 51233 1 628 . 1 . 1 208 208 ILE CB C 13 38.18789 . . . . . . . . 208 ILE CB . 51233 1 629 . 1 . 1 208 208 ILE N N 15 124.99187 . . . . . . . . 208 ILE N . 51233 1 630 . 1 . 1 209 209 ARG H H 1 9.68513 . . . . . . . . 209 ARG H . 51233 1 631 . 1 . 1 209 209 ARG CA C 13 60.40374 . . . . . . . . 209 ARG CA . 51233 1 632 . 1 . 1 209 209 ARG CB C 13 30.37762 . . . . . . . . 209 ARG CB . 51233 1 633 . 1 . 1 209 209 ARG N N 15 122.83312 . . . . . . . . 209 ARG N . 51233 1 634 . 1 . 1 210 210 GLU H H 1 8.19201 . . . . . . . . 210 GLU H . 51233 1 635 . 1 . 1 210 210 GLU CA C 13 59.59124 . . . . . . . . 210 GLU CA . 51233 1 636 . 1 . 1 210 210 GLU CB C 13 29.71215 . . . . . . . . 210 GLU CB . 51233 1 637 . 1 . 1 210 210 GLU N N 15 120.58345 . . . . . . . . 210 GLU N . 51233 1 638 . 1 . 1 211 211 LEU H H 1 7.55080 . . . . . . . . 211 LEU H . 51233 1 639 . 1 . 1 211 211 LEU CA C 13 57.70778 . . . . . . . . 211 LEU CA . 51233 1 640 . 1 . 1 211 211 LEU CB C 13 42.11656 . . . . . . . . 211 LEU CB . 51233 1 641 . 1 . 1 211 211 LEU N N 15 121.19808 . . . . . . . . 211 LEU N . 51233 1 642 . 1 . 1 212 212 LEU H H 1 8.64104 . . . . . . . . 212 LEU H . 51233 1 643 . 1 . 1 212 212 LEU CA C 13 57.21024 . . . . . . . . 212 LEU CA . 51233 1 644 . 1 . 1 212 212 LEU CB C 13 40.69561 . . . . . . . . 212 LEU CB . 51233 1 645 . 1 . 1 212 212 LEU N N 15 118.05484 . . . . . . . . 212 LEU N . 51233 1 646 . 1 . 1 213 213 GLY H H 1 8.48357 . . . . . . . . 213 GLY H . 51233 1 647 . 1 . 1 213 213 GLY CA C 13 46.93063 . . . . . . . . 213 GLY CA . 51233 1 648 . 1 . 1 213 213 GLY N N 15 107.99530 . . . . . . . . 213 GLY N . 51233 1 649 . 1 . 1 214 214 GLY H H 1 8.14893 . . . . . . . . 214 GLY H . 51233 1 650 . 1 . 1 214 214 GLY CA C 13 46.00779 . . . . . . . . 214 GLY CA . 51233 1 651 . 1 . 1 214 214 GLY N N 15 108.41211 . . . . . . . . 214 GLY N . 51233 1 652 . 1 . 1 215 215 LEU H H 1 7.86401 . . . . . . . . 215 LEU H . 51233 1 653 . 1 . 1 215 215 LEU CA C 13 55.69041 . . . . . . . . 215 LEU CA . 51233 1 654 . 1 . 1 215 215 LEU CB C 13 42.55282 . . . . . . . . 215 LEU CB . 51233 1 655 . 1 . 1 215 215 LEU N N 15 121.89651 . . . . . . . . 215 LEU N . 51233 1 656 . 1 . 1 216 216 ALA H H 1 8.17388 . . . . . . . . 216 ALA H . 51233 1 657 . 1 . 1 216 216 ALA CA C 13 53.03011 . . . . . . . . 216 ALA CA . 51233 1 658 . 1 . 1 216 216 ALA CB C 13 19.31338 . . . . . . . . 216 ALA CB . 51233 1 659 . 1 . 1 216 216 ALA N N 15 124.18310 . . . . . . . . 216 ALA N . 51233 1 660 . 1 . 1 217 217 ARG H H 1 8.26072 . . . . . . . . 217 ARG H . 51233 1 661 . 1 . 1 217 217 ARG CA C 13 56.69102 . . . . . . . . 217 ARG CA . 51233 1 662 . 1 . 1 217 217 ARG CB C 13 30.93490 . . . . . . . . 217 ARG CB . 51233 1 663 . 1 . 1 217 217 ARG N N 15 120.46428 . . . . . . . . 217 ARG N . 51233 1 664 . 1 . 1 218 218 GLU H H 1 8.47576 . . . . . . . . 218 GLU H . 51233 1 665 . 1 . 1 218 218 GLU CA C 13 57.27810 . . . . . . . . 218 GLU CA . 51233 1 666 . 1 . 1 218 218 GLU CB C 13 30.35185 . . . . . . . . 218 GLU CB . 51233 1 667 . 1 . 1 218 218 GLU N N 15 121.57229 . . . . . . . . 218 GLU N . 51233 1 668 . 1 . 1 219 219 ASN H H 1 8.42842 . . . . . . . . 219 ASN H . 51233 1 669 . 1 . 1 219 219 ASN CA C 13 53.55560 . . . . . . . . 219 ASN CA . 51233 1 670 . 1 . 1 219 219 ASN CB C 13 39.04761 . . . . . . . . 219 ASN CB . 51233 1 671 . 1 . 1 219 219 ASN N N 15 119.60993 . . . . . . . . 219 ASN N . 51233 1 672 . 1 . 1 220 220 LEU H H 1 8.08661 . . . . . . . . 220 LEU H . 51233 1 673 . 1 . 1 220 220 LEU CA C 13 55.58745 . . . . . . . . 220 LEU CA . 51233 1 674 . 1 . 1 220 220 LEU CB C 13 42.51781 . . . . . . . . 220 LEU CB . 51233 1 675 . 1 . 1 220 220 LEU N N 15 122.73996 . . . . . . . . 220 LEU N . 51233 1 676 . 1 . 1 221 221 TYR H H 1 8.05168 . . . . . . . . 221 TYR H . 51233 1 677 . 1 . 1 221 221 TYR CA C 13 57.88662 . . . . . . . . 221 TYR CA . 51233 1 678 . 1 . 1 221 221 TYR CB C 13 38.89202 . . . . . . . . 221 TYR CB . 51233 1 679 . 1 . 1 221 221 TYR N N 15 120.39207 . . . . . . . . 221 TYR N . 51233 1 680 . 1 . 1 222 222 PHE H H 1 8.01710 . . . . . . . . 222 PHE H . 51233 1 681 . 1 . 1 222 222 PHE CA C 13 57.70317 . . . . . . . . 222 PHE CA . 51233 1 682 . 1 . 1 222 222 PHE CB C 13 39.76540 . . . . . . . . 222 PHE CB . 51233 1 683 . 1 . 1 222 222 PHE N N 15 122.13466 . . . . . . . . 222 PHE N . 51233 1 684 . 1 . 1 223 223 GLN H H 1 7.80141 . . . . . . . . 223 GLN H . 51233 1 685 . 1 . 1 223 223 GLN N N 15 126.99881 . . . . . . . . 223 GLN N . 51233 1 stop_ save_