data_27564 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27564 _Entry.Title ; 1H, 13C, 15N NMR Backbone assignments of B. cereus 5/B/6 metallo-beta-lactamase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-30 _Entry.Accession_date 2018-07-30 _Entry.Last_release_date 2018-07-30 _Entry.Original_release_date 2018-07-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Nazmul Khan . . . . 27564 2 Robert Shaw . W. . . 27564 3 Michael Latham . P. . . 27564 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27564 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 566 27564 '15N chemical shifts' 199 27564 '1H chemical shifts' 199 27564 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 . . 2019-04-25 2018-07-30 update BMRB 'update entry citation' 27564 1 . . 2018-09-04 2018-07-30 original author 'original release' 27564 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27564 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31009467 _Citation.Full_citation . _Citation.Title ; A DNA aptamer reveals an allosteric site for inhibition in metallo-beta-lactamases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS One' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last e0214440 _Citation.Year e0214440 _Citation.Details 2019 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 Nazmul Khan . H. . . 27564 1 2 Anthony Bui . A. . . 27564 1 3 Yang Xiao . . . . 27564 1 4 Roger Sutton . B. . . 27564 1 5 Benjamin Wylie . J. . . 27564 1 6 Michael Latham . P. . . 27564 1 7 Robert Shaw . W. . . 27564 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'allosteric regulation' 27564 1 'antibiotic resistance' 27564 1 aptamer 27564 1 'enzyme inhibitor' 27564 1 'enzyme kinetics' 27564 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27564 _Assembly.ID 1 _Assembly.Name 'B. cereus 5/B/6 metallo-beta-lactamse' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Residues 85, 90, 91, 149 are part of the Zn2+ binding site.' _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 metallo-beta-lactamase 1 $metallo-beta-lactamase A . yes native no no . . . 27564 1 2 'Zn2+ ions, 1' 2 $entity_ZN B . no native no no . . . 27564 1 3 'Zn2+ ions, 2' 2 $entity_ZN C . no native no no . . . 27564 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 6DJA . . X-ray 2.5 . . 27564 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_metallo-beta-lactamase _Entity.Sf_category entity _Entity.Sf_framecode metallo-beta-lactamase _Entity.Entry_ID 27564 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name metallo-beta-lactamase _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 ; ERTVEHKVIKNETGTISISQ LNKNVWVHTELGYFSGEAVP SNGLVLNTSKGLVLVDSSWD DKLTKELIEMVEKKFKKRVT DVIITHAHADRIGGMKTLKE RGIKAHSTALTAELAKKNGY EEPLGDLQSVTNLKFGNMKV ETFYPGKGHTEDNIVVWLPQ YQILAGGCLVKSASSKDLGN VADAYVNEWSTSIENVLKRY GNINLVVPGHGEVGDRGLLL HTLDLLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 227 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . GLU . 27564 1 2 . ARG . 27564 1 3 . THR . 27564 1 4 . VAL . 27564 1 5 . GLU . 27564 1 6 . HIS . 27564 1 7 . LYS . 27564 1 8 . VAL . 27564 1 9 . ILE . 27564 1 10 . LYS . 27564 1 11 . ASN . 27564 1 12 . GLU . 27564 1 13 . THR . 27564 1 14 . GLY . 27564 1 15 . THR . 27564 1 16 . ILE . 27564 1 17 . SER . 27564 1 18 . ILE . 27564 1 19 . SER . 27564 1 20 . GLN . 27564 1 21 . LEU . 27564 1 22 . ASN . 27564 1 23 . LYS . 27564 1 24 . ASN . 27564 1 25 . VAL . 27564 1 26 . TRP . 27564 1 27 . VAL . 27564 1 28 . HIS . 27564 1 29 . THR . 27564 1 30 . GLU . 27564 1 31 . LEU . 27564 1 32 . GLY . 27564 1 33 . TYR . 27564 1 34 . PHE . 27564 1 35 . SER . 27564 1 36 . GLY . 27564 1 37 . GLU . 27564 1 38 . ALA . 27564 1 39 . VAL . 27564 1 40 . PRO . 27564 1 41 . SER . 27564 1 42 . ASN . 27564 1 43 . GLY . 27564 1 44 . LEU . 27564 1 45 . VAL . 27564 1 46 . LEU . 27564 1 47 . ASN . 27564 1 48 . THR . 27564 1 49 . SER . 27564 1 50 . LYS . 27564 1 51 . GLY . 27564 1 52 . LEU . 27564 1 53 . VAL . 27564 1 54 . LEU . 27564 1 55 . VAL . 27564 1 56 . ASP . 27564 1 57 . SER . 27564 1 58 . SER . 27564 1 59 . TRP . 27564 1 60 . ASP . 27564 1 61 . ASP . 27564 1 62 . LYS . 27564 1 63 . LEU . 27564 1 64 . THR . 27564 1 65 . LYS . 27564 1 66 . GLU . 27564 1 67 . LEU . 27564 1 68 . ILE . 27564 1 69 . GLU . 27564 1 70 . MET . 27564 1 71 . VAL . 27564 1 72 . GLU . 27564 1 73 . LYS . 27564 1 74 . LYS . 27564 1 75 . PHE . 27564 1 76 . LYS . 27564 1 77 . LYS . 27564 1 78 . ARG . 27564 1 79 . VAL . 27564 1 80 . THR . 27564 1 81 . ASP . 27564 1 82 . VAL . 27564 1 83 . ILE . 27564 1 84 . ILE . 27564 1 85 . THR . 27564 1 86 . HIS . 27564 1 87 . ALA . 27564 1 88 . HIS . 27564 1 89 . ALA . 27564 1 90 . ASP . 27564 1 91 . ARG . 27564 1 92 . ILE . 27564 1 93 . GLY . 27564 1 94 . GLY . 27564 1 95 . MET . 27564 1 96 . LYS . 27564 1 97 . THR . 27564 1 98 . LEU . 27564 1 99 . LYS . 27564 1 100 . GLU . 27564 1 101 . ARG . 27564 1 102 . GLY . 27564 1 103 . ILE . 27564 1 104 . LYS . 27564 1 105 . ALA . 27564 1 106 . HIS . 27564 1 107 . SER . 27564 1 108 . THR . 27564 1 109 . ALA . 27564 1 110 . LEU . 27564 1 111 . THR . 27564 1 112 . ALA . 27564 1 113 . GLU . 27564 1 114 . LEU . 27564 1 115 . ALA . 27564 1 116 . LYS . 27564 1 117 . LYS . 27564 1 118 . ASN . 27564 1 119 . GLY . 27564 1 120 . TYR . 27564 1 121 . GLU . 27564 1 122 . GLU . 27564 1 123 . PRO . 27564 1 124 . LEU . 27564 1 125 . GLY . 27564 1 126 . ASP . 27564 1 127 . LEU . 27564 1 128 . GLN . 27564 1 129 . SER . 27564 1 130 . VAL . 27564 1 131 . THR . 27564 1 132 . ASN . 27564 1 133 . LEU . 27564 1 134 . LYS . 27564 1 135 . PHE . 27564 1 136 . GLY . 27564 1 137 . ASN . 27564 1 138 . MET . 27564 1 139 . LYS . 27564 1 140 . VAL . 27564 1 141 . GLU . 27564 1 142 . THR . 27564 1 143 . PHE . 27564 1 144 . TYR . 27564 1 145 . PRO . 27564 1 146 . GLY . 27564 1 147 . LYS . 27564 1 148 . GLY . 27564 1 149 . HIS . 27564 1 150 . THR . 27564 1 151 . GLU . 27564 1 152 . ASP . 27564 1 153 . ASN . 27564 1 154 . ILE . 27564 1 155 . VAL . 27564 1 156 . VAL . 27564 1 157 . TRP . 27564 1 158 . LEU . 27564 1 159 . PRO . 27564 1 160 . GLN . 27564 1 161 . TYR . 27564 1 162 . GLN . 27564 1 163 . ILE . 27564 1 164 . LEU . 27564 1 165 . ALA . 27564 1 166 . GLY . 27564 1 167 . GLY . 27564 1 168 . CYS . 27564 1 169 . LEU . 27564 1 170 . VAL . 27564 1 171 . LYS . 27564 1 172 . SER . 27564 1 173 . ALA . 27564 1 174 . SER . 27564 1 175 . SER . 27564 1 176 . LYS . 27564 1 177 . ASP . 27564 1 178 . LEU . 27564 1 179 . GLY . 27564 1 180 . ASN . 27564 1 181 . VAL . 27564 1 182 . ALA . 27564 1 183 . ASP . 27564 1 184 . ALA . 27564 1 185 . TYR . 27564 1 186 . VAL . 27564 1 187 . ASN . 27564 1 188 . GLU . 27564 1 189 . TRP . 27564 1 190 . SER . 27564 1 191 . THR . 27564 1 192 . SER . 27564 1 193 . ILE . 27564 1 194 . GLU . 27564 1 195 . ASN . 27564 1 196 . VAL . 27564 1 197 . LEU . 27564 1 198 . LYS . 27564 1 199 . ARG . 27564 1 200 . TYR . 27564 1 201 . GLY . 27564 1 202 . ASN . 27564 1 203 . ILE . 27564 1 204 . ASN . 27564 1 205 . LEU . 27564 1 206 . VAL . 27564 1 207 . VAL . 27564 1 208 . PRO . 27564 1 209 . GLY . 27564 1 210 . HIS . 27564 1 211 . GLY . 27564 1 212 . GLU . 27564 1 213 . VAL . 27564 1 214 . GLY . 27564 1 215 . ASP . 27564 1 216 . ARG . 27564 1 217 . GLY . 27564 1 218 . LEU . 27564 1 219 . LEU . 27564 1 220 . LEU . 27564 1 221 . HIS . 27564 1 222 . THR . 27564 1 223 . LEU . 27564 1 224 . ASP . 27564 1 225 . LEU . 27564 1 226 . LEU . 27564 1 227 . LYS . 27564 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 . GLU 1 1 27564 1 . ARG 2 2 27564 1 . THR 3 3 27564 1 . VAL 4 4 27564 1 . GLU 5 5 27564 1 . HIS 6 6 27564 1 . LYS 7 7 27564 1 . VAL 8 8 27564 1 . ILE 9 9 27564 1 . LYS 10 10 27564 1 . ASN 11 11 27564 1 . GLU 12 12 27564 1 . THR 13 13 27564 1 . GLY 14 14 27564 1 . THR 15 15 27564 1 . ILE 16 16 27564 1 . SER 17 17 27564 1 . ILE 18 18 27564 1 . SER 19 19 27564 1 . GLN 20 20 27564 1 . LEU 21 21 27564 1 . ASN 22 22 27564 1 . LYS 23 23 27564 1 . ASN 24 24 27564 1 . VAL 25 25 27564 1 . TRP 26 26 27564 1 . VAL 27 27 27564 1 . HIS 28 28 27564 1 . THR 29 29 27564 1 . GLU 30 30 27564 1 . LEU 31 31 27564 1 . GLY 32 32 27564 1 . TYR 33 33 27564 1 . PHE 34 34 27564 1 . SER 35 35 27564 1 . GLY 36 36 27564 1 . GLU 37 37 27564 1 . ALA 38 38 27564 1 . VAL 39 39 27564 1 . PRO 40 40 27564 1 . SER 41 41 27564 1 . ASN 42 42 27564 1 . GLY 43 43 27564 1 . LEU 44 44 27564 1 . VAL 45 45 27564 1 . LEU 46 46 27564 1 . ASN 47 47 27564 1 . THR 48 48 27564 1 . SER 49 49 27564 1 . LYS 50 50 27564 1 . GLY 51 51 27564 1 . LEU 52 52 27564 1 . VAL 53 53 27564 1 . LEU 54 54 27564 1 . VAL 55 55 27564 1 . ASP 56 56 27564 1 . SER 57 57 27564 1 . SER 58 58 27564 1 . TRP 59 59 27564 1 . ASP 60 60 27564 1 . ASP 61 61 27564 1 . LYS 62 62 27564 1 . LEU 63 63 27564 1 . THR 64 64 27564 1 . LYS 65 65 27564 1 . GLU 66 66 27564 1 . LEU 67 67 27564 1 . ILE 68 68 27564 1 . GLU 69 69 27564 1 . MET 70 70 27564 1 . VAL 71 71 27564 1 . GLU 72 72 27564 1 . LYS 73 73 27564 1 . LYS 74 74 27564 1 . PHE 75 75 27564 1 . LYS 76 76 27564 1 . LYS 77 77 27564 1 . ARG 78 78 27564 1 . VAL 79 79 27564 1 . THR 80 80 27564 1 . ASP 81 81 27564 1 . VAL 82 82 27564 1 . ILE 83 83 27564 1 . ILE 84 84 27564 1 . THR 85 85 27564 1 . HIS 86 86 27564 1 . ALA 87 87 27564 1 . HIS 88 88 27564 1 . ALA 89 89 27564 1 . ASP 90 90 27564 1 . ARG 91 91 27564 1 . ILE 92 92 27564 1 . GLY 93 93 27564 1 . GLY 94 94 27564 1 . MET 95 95 27564 1 . LYS 96 96 27564 1 . THR 97 97 27564 1 . LEU 98 98 27564 1 . LYS 99 99 27564 1 . GLU 100 100 27564 1 . ARG 101 101 27564 1 . GLY 102 102 27564 1 . ILE 103 103 27564 1 . LYS 104 104 27564 1 . ALA 105 105 27564 1 . HIS 106 106 27564 1 . SER 107 107 27564 1 . THR 108 108 27564 1 . ALA 109 109 27564 1 . LEU 110 110 27564 1 . THR 111 111 27564 1 . ALA 112 112 27564 1 . GLU 113 113 27564 1 . LEU 114 114 27564 1 . ALA 115 115 27564 1 . LYS 116 116 27564 1 . LYS 117 117 27564 1 . ASN 118 118 27564 1 . GLY 119 119 27564 1 . TYR 120 120 27564 1 . GLU 121 121 27564 1 . GLU 122 122 27564 1 . PRO 123 123 27564 1 . LEU 124 124 27564 1 . GLY 125 125 27564 1 . ASP 126 126 27564 1 . LEU 127 127 27564 1 . GLN 128 128 27564 1 . SER 129 129 27564 1 . VAL 130 130 27564 1 . THR 131 131 27564 1 . ASN 132 132 27564 1 . LEU 133 133 27564 1 . LYS 134 134 27564 1 . PHE 135 135 27564 1 . GLY 136 136 27564 1 . ASN 137 137 27564 1 . MET 138 138 27564 1 . LYS 139 139 27564 1 . VAL 140 140 27564 1 . GLU 141 141 27564 1 . THR 142 142 27564 1 . PHE 143 143 27564 1 . TYR 144 144 27564 1 . PRO 145 145 27564 1 . GLY 146 146 27564 1 . LYS 147 147 27564 1 . GLY 148 148 27564 1 . HIS 149 149 27564 1 . THR 150 150 27564 1 . GLU 151 151 27564 1 . ASP 152 152 27564 1 . ASN 153 153 27564 1 . ILE 154 154 27564 1 . VAL 155 155 27564 1 . VAL 156 156 27564 1 . TRP 157 157 27564 1 . LEU 158 158 27564 1 . PRO 159 159 27564 1 . GLN 160 160 27564 1 . TYR 161 161 27564 1 . GLN 162 162 27564 1 . ILE 163 163 27564 1 . LEU 164 164 27564 1 . ALA 165 165 27564 1 . GLY 166 166 27564 1 . GLY 167 167 27564 1 . CYS 168 168 27564 1 . LEU 169 169 27564 1 . VAL 170 170 27564 1 . LYS 171 171 27564 1 . SER 172 172 27564 1 . ALA 173 173 27564 1 . SER 174 174 27564 1 . SER 175 175 27564 1 . LYS 176 176 27564 1 . ASP 177 177 27564 1 . LEU 178 178 27564 1 . GLY 179 179 27564 1 . ASN 180 180 27564 1 . VAL 181 181 27564 1 . ALA 182 182 27564 1 . ASP 183 183 27564 1 . ALA 184 184 27564 1 . TYR 185 185 27564 1 . VAL 186 186 27564 1 . ASN 187 187 27564 1 . GLU 188 188 27564 1 . TRP 189 189 27564 1 . SER 190 190 27564 1 . THR 191 191 27564 1 . SER 192 192 27564 1 . ILE 193 193 27564 1 . GLU 194 194 27564 1 . ASN 195 195 27564 1 . VAL 196 196 27564 1 . LEU 197 197 27564 1 . LYS 198 198 27564 1 . ARG 199 199 27564 1 . TYR 200 200 27564 1 . GLY 201 201 27564 1 . ASN 202 202 27564 1 . ILE 203 203 27564 1 . ASN 204 204 27564 1 . LEU 205 205 27564 1 . VAL 206 206 27564 1 . VAL 207 207 27564 1 . PRO 208 208 27564 1 . GLY 209 209 27564 1 . HIS 210 210 27564 1 . GLY 211 211 27564 1 . GLU 212 212 27564 1 . VAL 213 213 27564 1 . GLY 214 214 27564 1 . ASP 215 215 27564 1 . ARG 216 216 27564 1 . GLY 217 217 27564 1 . LEU 218 218 27564 1 . LEU 219 219 27564 1 . LEU 220 220 27564 1 . HIS 221 221 27564 1 . THR 222 222 27564 1 . LEU 223 223 27564 1 . ASP 224 224 27564 1 . LEU 225 225 27564 1 . LEU 226 226 27564 1 . LYS 227 227 27564 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 27564 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 27564 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 27564 2 ZN 'Three letter code' 27564 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 27564 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27564 _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 $metallo-beta-lactamase . 1396 organism . 'Bacillus cereus' 'Bacillus cereus' . . Bacteria . Bacillus cereus 5/B/6 . . . . . . . . . . . . 27564 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27564 _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 $metallo-beta-lactamase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET29 . . . 27564 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 27564 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 27564 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 27564 ZN [Zn++] SMILES CACTVS 3.341 27564 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 27564 ZN [Zn+2] SMILES ACDLabs 10.04 27564 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 27564 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27564 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 27564 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27564 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27564 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27564 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '5/B/6 MBL' '[U-100% 13C; U-100% 15N]' . . 1 $metallo-beta-lactamase . . 1.4 . . mM . . . . 27564 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 27564 _Sample_condition_list.ID 1 _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' 0.001 . M 27564 1 pH 7 . pH 27564 1 pressure 1 . atm 27564 1 temperature 308 . K 27564 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27564 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27564 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27564 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27564 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27564 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27564 2 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 27564 _Software.ID 3 _Software.Type . _Software.Name Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27564 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27564 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27564 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27564 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Agilent DD2 . 600 . . . 27564 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27564 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 7 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27564 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27564 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.677 internal indirect 0.251491 . . . . . 27564 1 H 1 water protons . . . . ppm 4.677 internal direct 1.0 . . . . . 27564 1 N 15 water protons . . . . ppm 4.677 internal indirect 0.101340 . . . . . 27564 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27564 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 27564 1 2 '3D CBCA(CO)NH' . . . 27564 1 3 '3D HNCACB' . . . 27564 1 4 '3D HN(CO)CA' . . . 27564 1 5 '3D HNCA' . . . 27564 1 6 '3D HNCO' . . . 27564 1 7 '3D HN(CA)CO' . . . 27564 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 8 8 VAL H H 1 8.013 0.006 . 1 . . . . . 8 VAL H . 27564 1 2 . 1 1 8 8 VAL C C 13 175.485 0.001 . 1 . . . . . 8 VAL C . 27564 1 3 . 1 1 8 8 VAL CA C 13 61.205 0.001 . 1 . . . . . 8 VAL CA . 27564 1 4 . 1 1 8 8 VAL CB C 13 35.057 0.001 . 1 . . . . . 8 VAL CB . 27564 1 5 . 1 1 8 8 VAL N N 15 121.226 0.010 . 1 . . . . . 8 VAL N . 27564 1 6 . 1 1 9 9 ILE H H 1 9.222 0.006 . 1 . . . . . 9 ILE H . 27564 1 7 . 1 1 9 9 ILE C C 13 174.134 0.002 . 1 . . . . . 9 ILE C . 27564 1 8 . 1 1 9 9 ILE CA C 13 60.435 0.000 . 1 . . . . . 9 ILE CA . 27564 1 9 . 1 1 9 9 ILE CB C 13 40.283 0.001 . 1 . . . . . 9 ILE CB . 27564 1 10 . 1 1 9 9 ILE N N 15 128.163 0.046 . 1 . . . . . 9 ILE N . 27564 1 11 . 1 1 10 10 LYS H H 1 8.518 0.003 . 1 . . . . . 10 LYS H . 27564 1 12 . 1 1 10 10 LYS C C 13 177.136 0.000 . 1 . . . . . 10 LYS C . 27564 1 13 . 1 1 10 10 LYS CA C 13 54.478 0.091 . 1 . . . . . 10 LYS CA . 27564 1 14 . 1 1 10 10 LYS CB C 13 37.068 0.000 . 1 . . . . . 10 LYS CB . 27564 1 15 . 1 1 10 10 LYS N N 15 124.066 0.054 . 1 . . . . . 10 LYS N . 27564 1 16 . 1 1 11 11 ASN H H 1 8.414 0.004 . 1 . . . . . 11 ASN H . 27564 1 17 . 1 1 11 11 ASN C C 13 176.190 0.000 . 1 . . . . . 11 ASN C . 27564 1 18 . 1 1 11 11 ASN CA C 13 51.670 0.000 . 1 . . . . . 11 ASN CA . 27564 1 19 . 1 1 11 11 ASN CB C 13 37.767 0.000 . 1 . . . . . 11 ASN CB . 27564 1 20 . 1 1 11 11 ASN N N 15 119.415 0.037 . 1 . . . . . 11 ASN N . 27564 1 21 . 1 1 13 13 THR H H 1 7.408 0.004 . 1 . . . . . 13 THR H . 27564 1 22 . 1 1 13 13 THR C C 13 175.867 0.001 . 1 . . . . . 13 THR C . 27564 1 23 . 1 1 13 13 THR CA C 13 61.497 0.000 . 1 . . . . . 13 THR CA . 27564 1 24 . 1 1 13 13 THR CB C 13 69.504 0.005 . 1 . . . . . 13 THR CB . 27564 1 25 . 1 1 13 13 THR N N 15 104.219 0.030 . 1 . . . . . 13 THR N . 27564 1 26 . 1 1 14 14 GLY H H 1 7.629 0.005 . 1 . . . . . 14 GLY H . 27564 1 27 . 1 1 14 14 GLY C C 13 174.619 0.002 . 1 . . . . . 14 GLY C . 27564 1 28 . 1 1 14 14 GLY CA C 13 46.150 0.001 . 1 . . . . . 14 GLY CA . 27564 1 29 . 1 1 14 14 GLY N N 15 109.962 0.033 . 1 . . . . . 14 GLY N . 27564 1 30 . 1 1 15 15 THR H H 1 8.138 0.003 . 1 . . . . . 15 THR H . 27564 1 31 . 1 1 15 15 THR C C 13 174.287 0.000 . 1 . . . . . 15 THR C . 27564 1 32 . 1 1 15 15 THR CA C 13 63.150 0.000 . 1 . . . . . 15 THR CA . 27564 1 33 . 1 1 15 15 THR CB C 13 69.874 0.001 . 1 . . . . . 15 THR CB . 27564 1 34 . 1 1 15 15 THR N N 15 111.525 0.007 . 1 . . . . . 15 THR N . 27564 1 35 . 1 1 16 16 ILE H H 1 7.878 0.006 . 1 . . . . . 16 ILE H . 27564 1 36 . 1 1 16 16 ILE C C 13 174.464 0.000 . 1 . . . . . 16 ILE C . 27564 1 37 . 1 1 16 16 ILE CA C 13 61.206 0.001 . 1 . . . . . 16 ILE CA . 27564 1 38 . 1 1 16 16 ILE CB C 13 41.692 0.000 . 1 . . . . . 16 ILE CB . 27564 1 39 . 1 1 16 16 ILE N N 15 119.578 0.063 . 1 . . . . . 16 ILE N . 27564 1 40 . 1 1 17 17 SER H H 1 9.127 0.003 . 1 . . . . . 17 SER H . 27564 1 41 . 1 1 17 17 SER C C 13 173.574 0.000 . 1 . . . . . 17 SER C . 27564 1 42 . 1 1 17 17 SER CA C 13 56.338 0.000 . 1 . . . . . 17 SER CA . 27564 1 43 . 1 1 17 17 SER CB C 13 66.669 0.005 . 1 . . . . . 17 SER CB . 27564 1 44 . 1 1 17 17 SER N N 15 119.300 0.035 . 1 . . . . . 17 SER N . 27564 1 45 . 1 1 18 18 ILE H H 1 9.427 0.005 . 1 . . . . . 18 ILE H . 27564 1 46 . 1 1 18 18 ILE C C 13 175.375 0.004 . 1 . . . . . 18 ILE C . 27564 1 47 . 1 1 18 18 ILE CA C 13 59.354 0.001 . 1 . . . . . 18 ILE CA . 27564 1 48 . 1 1 18 18 ILE CB C 13 40.575 0.000 . 1 . . . . . 18 ILE CB . 27564 1 49 . 1 1 18 18 ILE N N 15 119.927 0.079 . 1 . . . . . 18 ILE N . 27564 1 50 . 1 1 19 19 SER H H 1 9.334 0.005 . 1 . . . . . 19 SER H . 27564 1 51 . 1 1 19 19 SER C C 13 174.002 0.000 . 1 . . . . . 19 SER C . 27564 1 52 . 1 1 19 19 SER CA C 13 56.524 0.001 . 1 . . . . . 19 SER CA . 27564 1 53 . 1 1 19 19 SER CB C 13 65.429 0.003 . 1 . . . . . 19 SER CB . 27564 1 54 . 1 1 19 19 SER N N 15 118.059 0.018 . 1 . . . . . 19 SER N . 27564 1 55 . 1 1 20 20 GLN H H 1 8.522 0.003 . 1 . . . . . 20 GLN H . 27564 1 56 . 1 1 20 20 GLN C C 13 175.766 0.000 . 1 . . . . . 20 GLN C . 27564 1 57 . 1 1 20 20 GLN CA C 13 58.224 0.001 . 1 . . . . . 20 GLN CA . 27564 1 58 . 1 1 20 20 GLN CB C 13 29.158 0.001 . 1 . . . . . 20 GLN CB . 27564 1 59 . 1 1 20 20 GLN N N 15 129.218 0.005 . 1 . . . . . 20 GLN N . 27564 1 60 . 1 1 21 21 LEU H H 1 8.508 0.005 . 1 . . . . . 21 LEU H . 27564 1 61 . 1 1 21 21 LEU C C 13 176.934 0.000 . 1 . . . . . 21 LEU C . 27564 1 62 . 1 1 21 21 LEU CA C 13 56.010 0.098 . 1 . . . . . 21 LEU CA . 27564 1 63 . 1 1 21 21 LEU CB C 13 41.988 0.616 . 1 . . . . . 21 LEU CB . 27564 1 64 . 1 1 21 21 LEU N N 15 125.641 0.062 . 1 . . . . . 21 LEU N . 27564 1 65 . 1 1 22 22 ASN H H 1 8.148 0.003 . 1 . . . . . 22 ASN H . 27564 1 66 . 1 1 22 22 ASN C C 13 174.212 0.000 . 1 . . . . . 22 ASN C . 27564 1 67 . 1 1 22 22 ASN CA C 13 52.217 0.000 . 1 . . . . . 22 ASN CA . 27564 1 68 . 1 1 22 22 ASN CB C 13 38.989 0.000 . 1 . . . . . 22 ASN CB . 27564 1 69 . 1 1 22 22 ASN N N 15 114.721 0.016 . 1 . . . . . 22 ASN N . 27564 1 70 . 1 1 24 24 ASN H H 1 8.232 0.003 . 1 . . . . . 24 ASN H . 27564 1 71 . 1 1 24 24 ASN C C 13 173.439 0.000 . 1 . . . . . 24 ASN C . 27564 1 72 . 1 1 24 24 ASN CA C 13 53.953 0.000 . 1 . . . . . 24 ASN CA . 27564 1 73 . 1 1 24 24 ASN CB C 13 41.321 0.000 . 1 . . . . . 24 ASN CB . 27564 1 74 . 1 1 24 24 ASN N N 15 113.137 0.044 . 1 . . . . . 24 ASN N . 27564 1 75 . 1 1 25 25 VAL H H 1 7.506 0.007 . 1 . . . . . 25 VAL H . 27564 1 76 . 1 1 25 25 VAL C C 13 173.219 0.000 . 1 . . . . . 25 VAL C . 27564 1 77 . 1 1 25 25 VAL CA C 13 62.426 0.002 . 1 . . . . . 25 VAL CA . 27564 1 78 . 1 1 25 25 VAL CB C 13 34.086 0.000 . 1 . . . . . 25 VAL CB . 27564 1 79 . 1 1 25 25 VAL N N 15 119.704 0.014 . 1 . . . . . 25 VAL N . 27564 1 80 . 1 1 26 26 TRP H H 1 9.455 0.003 . 1 . . . . . 26 TRP H . 27564 1 81 . 1 1 26 26 TRP C C 13 174.848 0.000 . 1 . . . . . 26 TRP C . 27564 1 82 . 1 1 26 26 TRP CA C 13 55.377 0.000 . 1 . . . . . 26 TRP CA . 27564 1 83 . 1 1 26 26 TRP CB C 13 31.087 0.000 . 1 . . . . . 26 TRP CB . 27564 1 84 . 1 1 26 26 TRP N N 15 128.338 0.040 . 1 . . . . . 26 TRP N . 27564 1 85 . 1 1 27 27 VAL H H 1 9.961 0.004 . 1 . . . . . 27 VAL H . 27564 1 86 . 1 1 27 27 VAL C C 13 176.938 0.000 . 1 . . . . . 27 VAL C . 27564 1 87 . 1 1 27 27 VAL CA C 13 61.396 0.000 . 1 . . . . . 27 VAL CA . 27564 1 88 . 1 1 27 27 VAL CB C 13 34.337 0.000 . 1 . . . . . 27 VAL CB . 27564 1 89 . 1 1 27 27 VAL N N 15 123.830 0.034 . 1 . . . . . 27 VAL N . 27564 1 90 . 1 1 28 28 HIS H H 1 8.457 0.004 . 1 . . . . . 28 HIS H . 27564 1 91 . 1 1 28 28 HIS C C 13 172.150 0.000 . 1 . . . . . 28 HIS C . 27564 1 92 . 1 1 28 28 HIS CA C 13 53.700 0.000 . 1 . . . . . 28 HIS CA . 27564 1 93 . 1 1 28 28 HIS CB C 13 32.846 0.001 . 1 . . . . . 28 HIS CB . 27564 1 94 . 1 1 28 28 HIS N N 15 125.715 0.047 . 1 . . . . . 28 HIS N . 27564 1 95 . 1 1 29 29 THR H H 1 9.353 0.006 . 1 . . . . . 29 THR H . 27564 1 96 . 1 1 29 29 THR C C 13 174.975 0.000 . 1 . . . . . 29 THR C . 27564 1 97 . 1 1 29 29 THR CA C 13 61.371 0.001 . 1 . . . . . 29 THR CA . 27564 1 98 . 1 1 29 29 THR CB C 13 72.509 0.000 . 1 . . . . . 29 THR CB . 27564 1 99 . 1 1 29 29 THR N N 15 121.615 0.049 . 1 . . . . . 29 THR N . 27564 1 100 . 1 1 30 30 GLU H H 1 9.043 0.002 . 1 . . . . . 30 GLU H . 27564 1 101 . 1 1 30 30 GLU C C 13 176.160 0.001 . 1 . . . . . 30 GLU C . 27564 1 102 . 1 1 30 30 GLU CA C 13 54.545 0.000 . 1 . . . . . 30 GLU CA . 27564 1 103 . 1 1 30 30 GLU CB C 13 33.903 0.000 . 1 . . . . . 30 GLU CB . 27564 1 104 . 1 1 30 30 GLU N N 15 122.764 0.044 . 1 . . . . . 30 GLU N . 27564 1 105 . 1 1 31 31 LEU H H 1 8.868 0.003 . 1 . . . . . 31 LEU H . 27564 1 106 . 1 1 31 31 LEU C C 13 174.775 0.000 . 1 . . . . . 31 LEU C . 27564 1 107 . 1 1 31 31 LEU CA C 13 54.301 0.000 . 1 . . . . . 31 LEU CA . 27564 1 108 . 1 1 31 31 LEU CB C 13 42.986 0.000 . 1 . . . . . 31 LEU CB . 27564 1 109 . 1 1 31 31 LEU N N 15 123.998 0.017 . 1 . . . . . 31 LEU N . 27564 1 110 . 1 1 32 32 GLY H H 1 8.005 0.003 . 1 . . . . . 32 GLY H . 27564 1 111 . 1 1 32 32 GLY C C 13 171.489 0.000 . 1 . . . . . 32 GLY C . 27564 1 112 . 1 1 32 32 GLY CA C 13 42.698 0.002 . 1 . . . . . 32 GLY CA . 27564 1 113 . 1 1 32 32 GLY N N 15 111.359 0.041 . 1 . . . . . 32 GLY N . 27564 1 114 . 1 1 33 33 TYR H H 1 7.670 0.003 . 1 . . . . . 33 TYR H . 27564 1 115 . 1 1 33 33 TYR C C 13 175.171 0.000 . 1 . . . . . 33 TYR C . 27564 1 116 . 1 1 33 33 TYR CA C 13 57.271 0.000 . 1 . . . . . 33 TYR CA . 27564 1 117 . 1 1 33 33 TYR CB C 13 39.743 0.001 . 1 . . . . . 33 TYR CB . 27564 1 118 . 1 1 33 33 TYR N N 15 120.457 0.039 . 1 . . . . . 33 TYR N . 27564 1 119 . 1 1 34 34 PHE H H 1 8.472 0.003 . 1 . . . . . 34 PHE H . 27564 1 120 . 1 1 34 34 PHE C C 13 175.686 0.000 . 1 . . . . . 34 PHE C . 27564 1 121 . 1 1 34 34 PHE CA C 13 56.861 0.000 . 1 . . . . . 34 PHE CA . 27564 1 122 . 1 1 34 34 PHE CB C 13 40.722 0.000 . 1 . . . . . 34 PHE CB . 27564 1 123 . 1 1 34 34 PHE N N 15 122.858 0.041 . 1 . . . . . 34 PHE N . 27564 1 124 . 1 1 36 36 GLY H H 1 8.214 0.005 . 1 . . . . . 36 GLY H . 27564 1 125 . 1 1 36 36 GLY C C 13 173.394 0.000 . 1 . . . . . 36 GLY C . 27564 1 126 . 1 1 36 36 GLY CA C 13 45.211 0.001 . 1 . . . . . 36 GLY CA . 27564 1 127 . 1 1 36 36 GLY N N 15 105.011 0.057 . 1 . . . . . 36 GLY N . 27564 1 128 . 1 1 37 37 GLU H H 1 7.638 0.004 . 1 . . . . . 37 GLU H . 27564 1 129 . 1 1 37 37 GLU C C 13 174.109 0.000 . 1 . . . . . 37 GLU C . 27564 1 130 . 1 1 37 37 GLU CA C 13 54.644 0.000 . 1 . . . . . 37 GLU CA . 27564 1 131 . 1 1 37 37 GLU CB C 13 32.312 0.000 . 1 . . . . . 37 GLU CB . 27564 1 132 . 1 1 37 37 GLU N N 15 120.439 0.043 . 1 . . . . . 37 GLU N . 27564 1 133 . 1 1 38 38 ALA H H 1 8.400 0.005 . 1 . . . . . 38 ALA H . 27564 1 134 . 1 1 38 38 ALA C C 13 177.518 0.000 . 1 . . . . . 38 ALA C . 27564 1 135 . 1 1 38 38 ALA CA C 13 51.075 0.001 . 1 . . . . . 38 ALA CA . 27564 1 136 . 1 1 38 38 ALA CB C 13 19.371 0.000 . 1 . . . . . 38 ALA CB . 27564 1 137 . 1 1 38 38 ALA N N 15 126.157 0.017 . 1 . . . . . 38 ALA N . 27564 1 138 . 1 1 39 39 VAL H H 1 8.984 0.003 . 1 . . . . . 39 VAL H . 27564 1 139 . 1 1 39 39 VAL C C 13 174.216 0.000 . 1 . . . . . 39 VAL C . 27564 1 140 . 1 1 39 39 VAL CA C 13 58.991 0.000 . 1 . . . . . 39 VAL CA . 27564 1 141 . 1 1 39 39 VAL CB C 13 34.278 0.000 . 1 . . . . . 39 VAL CB . 27564 1 142 . 1 1 39 39 VAL N N 15 125.516 0.041 . 1 . . . . . 39 VAL N . 27564 1 143 . 1 1 41 41 SER H H 1 8.634 0.003 . 1 . . . . . 41 SER H . 27564 1 144 . 1 1 41 41 SER C C 13 172.895 0.000 . 1 . . . . . 41 SER C . 27564 1 145 . 1 1 41 41 SER CA C 13 57.926 0.001 . 1 . . . . . 41 SER CA . 27564 1 146 . 1 1 41 41 SER CB C 13 63.931 0.001 . 1 . . . . . 41 SER CB . 27564 1 147 . 1 1 41 41 SER N N 15 117.217 0.042 . 1 . . . . . 41 SER N . 27564 1 148 . 1 1 42 42 ASN H H 1 8.654 0.007 . 1 . . . . . 42 ASN H . 27564 1 149 . 1 1 42 42 ASN C C 13 176.536 0.000 . 1 . . . . . 42 ASN C . 27564 1 150 . 1 1 42 42 ASN CA C 13 51.266 0.001 . 1 . . . . . 42 ASN CA . 27564 1 151 . 1 1 42 42 ASN CB C 13 42.513 0.000 . 1 . . . . . 42 ASN CB . 27564 1 152 . 1 1 42 42 ASN N N 15 119.921 0.045 . 1 . . . . . 42 ASN N . 27564 1 153 . 1 1 43 43 GLY H H 1 8.493 0.003 . 1 . . . . . 43 GLY H . 27564 1 154 . 1 1 43 43 GLY C C 13 173.984 0.000 . 1 . . . . . 43 GLY C . 27564 1 155 . 1 1 43 43 GLY CA C 13 44.087 0.002 . 1 . . . . . 43 GLY CA . 27564 1 156 . 1 1 43 43 GLY N N 15 107.790 0.041 . 1 . . . . . 43 GLY N . 27564 1 157 . 1 1 44 44 LEU H H 1 8.763 0.004 . 1 . . . . . 44 LEU H . 27564 1 158 . 1 1 44 44 LEU C C 13 176.947 0.000 . 1 . . . . . 44 LEU C . 27564 1 159 . 1 1 44 44 LEU CA C 13 53.540 0.001 . 1 . . . . . 44 LEU CA . 27564 1 160 . 1 1 44 44 LEU CB C 13 47.086 0.009 . 1 . . . . . 44 LEU CB . 27564 1 161 . 1 1 44 44 LEU N N 15 116.212 0.018 . 1 . . . . . 44 LEU N . 27564 1 162 . 1 1 45 45 VAL H H 1 9.865 0.004 . 1 . . . . . 45 VAL H . 27564 1 163 . 1 1 45 45 VAL C C 13 173.270 0.000 . 1 . . . . . 45 VAL C . 27564 1 164 . 1 1 45 45 VAL CA C 13 62.235 0.134 . 1 . . . . . 45 VAL CA . 27564 1 165 . 1 1 45 45 VAL CB C 13 34.093 0.007 . 1 . . . . . 45 VAL CB . 27564 1 166 . 1 1 45 45 VAL N N 15 123.155 0.038 . 1 . . . . . 45 VAL N . 27564 1 167 . 1 1 46 46 LEU H H 1 9.502 0.006 . 1 . . . . . 46 LEU H . 27564 1 168 . 1 1 46 46 LEU C C 13 174.876 0.000 . 1 . . . . . 46 LEU C . 27564 1 169 . 1 1 46 46 LEU CA C 13 52.757 0.001 . 1 . . . . . 46 LEU CA . 27564 1 170 . 1 1 46 46 LEU CB C 13 40.995 0.000 . 1 . . . . . 46 LEU CB . 27564 1 171 . 1 1 46 46 LEU N N 15 125.888 0.021 . 1 . . . . . 46 LEU N . 27564 1 172 . 1 1 47 47 ASN H H 1 8.906 0.003 . 1 . . . . . 47 ASN H . 27564 1 173 . 1 1 47 47 ASN C C 13 174.233 0.000 . 1 . . . . . 47 ASN C . 27564 1 174 . 1 1 47 47 ASN CA C 13 52.257 0.004 . 1 . . . . . 47 ASN CA . 27564 1 175 . 1 1 47 47 ASN CB C 13 38.037 0.014 . 1 . . . . . 47 ASN CB . 27564 1 176 . 1 1 47 47 ASN N N 15 123.077 0.025 . 1 . . . . . 47 ASN N . 27564 1 177 . 1 1 48 48 THR H H 1 7.314 0.004 . 1 . . . . . 48 THR H . 27564 1 178 . 1 1 48 48 THR C C 13 176.197 0.000 . 1 . . . . . 48 THR C . 27564 1 179 . 1 1 48 48 THR CA C 13 59.792 0.000 . 1 . . . . . 48 THR CA . 27564 1 180 . 1 1 48 48 THR CB C 13 71.827 0.000 . 1 . . . . . 48 THR CB . 27564 1 181 . 1 1 48 48 THR N N 15 115.703 0.043 . 1 . . . . . 48 THR N . 27564 1 182 . 1 1 50 50 LYS H H 1 8.077 0.004 . 1 . . . . . 50 LYS H . 27564 1 183 . 1 1 50 50 LYS C C 13 175.717 0.003 . 1 . . . . . 50 LYS C . 27564 1 184 . 1 1 50 50 LYS CA C 13 55.011 0.001 . 1 . . . . . 50 LYS CA . 27564 1 185 . 1 1 50 50 LYS CB C 13 33.213 0.001 . 1 . . . . . 50 LYS CB . 27564 1 186 . 1 1 50 50 LYS N N 15 120.610 0.021 . 1 . . . . . 50 LYS N . 27564 1 187 . 1 1 51 51 GLY H H 1 7.264 0.003 . 1 . . . . . 51 GLY H . 27564 1 188 . 1 1 51 51 GLY C C 13 173.249 0.000 . 1 . . . . . 51 GLY C . 27564 1 189 . 1 1 51 51 GLY CA C 13 44.563 0.024 . 1 . . . . . 51 GLY CA . 27564 1 190 . 1 1 51 51 GLY N N 15 106.660 0.046 . 1 . . . . . 51 GLY N . 27564 1 191 . 1 1 52 52 LEU H H 1 8.935 0.005 . 1 . . . . . 52 LEU H . 27564 1 192 . 1 1 52 52 LEU C C 13 175.322 0.000 . 1 . . . . . 52 LEU C . 27564 1 193 . 1 1 52 52 LEU CA C 13 53.553 0.001 . 1 . . . . . 52 LEU CA . 27564 1 194 . 1 1 52 52 LEU CB C 13 43.920 0.000 . 1 . . . . . 52 LEU CB . 27564 1 195 . 1 1 52 52 LEU N N 15 120.089 0.049 . 1 . . . . . 52 LEU N . 27564 1 196 . 1 1 53 53 VAL H H 1 8.587 0.002 . 1 . . . . . 53 VAL H . 27564 1 197 . 1 1 53 53 VAL C C 13 175.738 0.000 . 1 . . . . . 53 VAL C . 27564 1 198 . 1 1 53 53 VAL CA C 13 59.782 0.001 . 1 . . . . . 53 VAL CA . 27564 1 199 . 1 1 53 53 VAL CB C 13 34.597 0.000 . 1 . . . . . 53 VAL CB . 27564 1 200 . 1 1 53 53 VAL N N 15 121.397 0.028 . 1 . . . . . 53 VAL N . 27564 1 201 . 1 1 54 54 LEU H H 1 8.505 0.003 . 1 . . . . . 54 LEU H . 27564 1 202 . 1 1 54 54 LEU C C 13 177.143 0.000 . 1 . . . . . 54 LEU C . 27564 1 203 . 1 1 54 54 LEU CA C 13 52.761 0.002 . 1 . . . . . 54 LEU CA . 27564 1 204 . 1 1 54 54 LEU CB C 13 43.459 0.000 . 1 . . . . . 54 LEU CB . 27564 1 205 . 1 1 54 54 LEU N N 15 124.229 0.034 . 1 . . . . . 54 LEU N . 27564 1 206 . 1 1 55 55 VAL H H 1 9.286 0.005 . 1 . . . . . 55 VAL H . 27564 1 207 . 1 1 55 55 VAL C C 13 175.924 0.000 . 1 . . . . . 55 VAL C . 27564 1 208 . 1 1 55 55 VAL CA C 13 64.035 0.001 . 1 . . . . . 55 VAL CA . 27564 1 209 . 1 1 55 55 VAL CB C 13 31.739 0.001 . 1 . . . . . 55 VAL CB . 27564 1 210 . 1 1 55 55 VAL N N 15 123.179 0.055 . 1 . . . . . 55 VAL N . 27564 1 211 . 1 1 56 56 ASP H H 1 9.259 0.006 . 1 . . . . . 56 ASP H . 27564 1 212 . 1 1 56 56 ASP C C 13 173.816 0.006 . 1 . . . . . 56 ASP C . 27564 1 213 . 1 1 56 56 ASP CA C 13 58.437 0.000 . 1 . . . . . 56 ASP CA . 27564 1 214 . 1 1 56 56 ASP CB C 13 41.457 0.001 . 1 . . . . . 56 ASP CB . 27564 1 215 . 1 1 56 56 ASP N N 15 120.430 0.034 . 1 . . . . . 56 ASP N . 27564 1 216 . 1 1 57 57 SER H H 1 8.113 0.008 . 1 . . . . . 57 SER H . 27564 1 217 . 1 1 57 57 SER C C 13 170.096 0.000 . 1 . . . . . 57 SER C . 27564 1 218 . 1 1 57 57 SER CA C 13 54.934 0.004 . 1 . . . . . 57 SER CA . 27564 1 219 . 1 1 57 57 SER CB C 13 65.768 0.002 . 1 . . . . . 57 SER CB . 27564 1 220 . 1 1 57 57 SER N N 15 113.761 0.049 . 1 . . . . . 57 SER N . 27564 1 221 . 1 1 58 58 SER H H 1 7.526 0.005 . 1 . . . . . 58 SER H . 27564 1 222 . 1 1 58 58 SER C C 13 173.994 0.000 . 1 . . . . . 58 SER C . 27564 1 223 . 1 1 58 58 SER CA C 13 57.215 0.001 . 1 . . . . . 58 SER CA . 27564 1 224 . 1 1 58 58 SER CB C 13 63.768 0.000 . 1 . . . . . 58 SER CB . 27564 1 225 . 1 1 58 58 SER N N 15 115.680 0.037 . 1 . . . . . 58 SER N . 27564 1 226 . 1 1 59 59 TRP H H 1 7.500 0.003 . 1 . . . . . 59 TRP H . 27564 1 227 . 1 1 59 59 TRP C C 13 175.950 0.000 . 1 . . . . . 59 TRP C . 27564 1 228 . 1 1 59 59 TRP CA C 13 58.472 0.001 . 1 . . . . . 59 TRP CA . 27564 1 229 . 1 1 59 59 TRP CB C 13 31.710 0.000 . 1 . . . . . 59 TRP CB . 27564 1 230 . 1 1 59 59 TRP N N 15 109.789 0.046 . 1 . . . . . 59 TRP N . 27564 1 231 . 1 1 60 60 ASP H H 1 7.275 0.002 . 1 . . . . . 60 ASP H . 27564 1 232 . 1 1 60 60 ASP C C 13 177.499 0.000 . 1 . . . . . 60 ASP C . 27564 1 233 . 1 1 60 60 ASP CA C 13 52.447 0.000 . 1 . . . . . 60 ASP CA . 27564 1 234 . 1 1 60 60 ASP CB C 13 42.781 0.000 . 1 . . . . . 60 ASP CB . 27564 1 235 . 1 1 60 60 ASP N N 15 108.959 0.023 . 1 . . . . . 60 ASP N . 27564 1 236 . 1 1 61 61 ASP H H 1 8.462 0.003 . 1 . . . . . 61 ASP H . 27564 1 237 . 1 1 61 61 ASP CA C 13 59.381 0.000 . 1 . . . . . 61 ASP CA . 27564 1 238 . 1 1 61 61 ASP CB C 13 42.359 0.002 . 1 . . . . . 61 ASP CB . 27564 1 239 . 1 1 61 61 ASP N N 15 117.715 0.037 . 1 . . . . . 61 ASP N . 27564 1 240 . 1 1 62 62 LYS H H 1 8.169 0.004 . 1 . . . . . 62 LYS H . 27564 1 241 . 1 1 62 62 LYS C C 13 180.485 0.003 . 1 . . . . . 62 LYS C . 27564 1 242 . 1 1 62 62 LYS CA C 13 60.251 0.001 . 1 . . . . . 62 LYS CA . 27564 1 243 . 1 1 62 62 LYS CB C 13 32.126 0.000 . 1 . . . . . 62 LYS CB . 27564 1 244 . 1 1 62 62 LYS N N 15 124.154 0.055 . 1 . . . . . 62 LYS N . 27564 1 245 . 1 1 63 63 LEU H H 1 9.493 0.005 . 1 . . . . . 63 LEU H . 27564 1 246 . 1 1 63 63 LEU C C 13 179.086 0.005 . 1 . . . . . 63 LEU C . 27564 1 247 . 1 1 63 63 LEU CA C 13 57.742 0.001 . 1 . . . . . 63 LEU CA . 27564 1 248 . 1 1 63 63 LEU CB C 13 43.879 0.000 . 1 . . . . . 63 LEU CB . 27564 1 249 . 1 1 63 63 LEU N N 15 121.575 0.047 . 1 . . . . . 63 LEU N . 27564 1 250 . 1 1 64 64 THR H H 1 7.662 0.006 . 1 . . . . . 64 THR H . 27564 1 251 . 1 1 64 64 THR C C 13 175.214 0.000 . 1 . . . . . 64 THR C . 27564 1 252 . 1 1 64 64 THR CA C 13 68.579 0.020 . 1 . . . . . 64 THR CA . 27564 1 253 . 1 1 64 64 THR CB C 13 67.494 0.049 . 1 . . . . . 64 THR CB . 27564 1 254 . 1 1 64 64 THR N N 15 113.419 0.036 . 1 . . . . . 64 THR N . 27564 1 255 . 1 1 65 65 LYS H H 1 8.588 0.002 . 1 . . . . . 65 LYS H . 27564 1 256 . 1 1 65 65 LYS C C 13 177.320 0.000 . 1 . . . . . 65 LYS C . 27564 1 257 . 1 1 65 65 LYS CA C 13 60.989 0.001 . 1 . . . . . 65 LYS CA . 27564 1 258 . 1 1 65 65 LYS CB C 13 32.417 0.000 . 1 . . . . . 65 LYS CB . 27564 1 259 . 1 1 65 65 LYS N N 15 121.839 0.026 . 1 . . . . . 65 LYS N . 27564 1 260 . 1 1 66 66 GLU H H 1 7.575 0.001 . 1 . . . . . 66 GLU H . 27564 1 261 . 1 1 66 66 GLU C C 13 178.532 0.000 . 1 . . . . . 66 GLU C . 27564 1 262 . 1 1 66 66 GLU CA C 13 59.792 0.002 . 1 . . . . . 66 GLU CA . 27564 1 263 . 1 1 66 66 GLU CB C 13 29.318 0.000 . 1 . . . . . 66 GLU CB . 27564 1 264 . 1 1 66 66 GLU N N 15 118.322 0.005 . 1 . . . . . 66 GLU N . 27564 1 265 . 1 1 67 67 LEU H H 1 8.443 0.006 . 1 . . . . . 67 LEU H . 27564 1 266 . 1 1 67 67 LEU C C 13 177.527 0.016 . 1 . . . . . 67 LEU C . 27564 1 267 . 1 1 67 67 LEU CA C 13 58.515 0.001 . 1 . . . . . 67 LEU CA . 27564 1 268 . 1 1 67 67 LEU CB C 13 41.506 0.006 . 1 . . . . . 67 LEU CB . 27564 1 269 . 1 1 67 67 LEU N N 15 121.523 0.039 . 1 . . . . . 67 LEU N . 27564 1 270 . 1 1 68 68 ILE H H 1 8.212 0.001 . 1 . . . . . 68 ILE H . 27564 1 271 . 1 1 68 68 ILE C C 13 177.192 0.000 . 1 . . . . . 68 ILE C . 27564 1 272 . 1 1 68 68 ILE CA C 13 65.649 0.000 . 1 . . . . . 68 ILE CA . 27564 1 273 . 1 1 68 68 ILE CB C 13 37.594 0.001 . 1 . . . . . 68 ILE CB . 27564 1 274 . 1 1 68 68 ILE N N 15 117.972 0.013 . 1 . . . . . 68 ILE N . 27564 1 275 . 1 1 69 69 GLU H H 1 8.324 0.003 . 1 . . . . . 69 GLU H . 27564 1 276 . 1 1 69 69 GLU C C 13 179.604 0.015 . 1 . . . . . 69 GLU C . 27564 1 277 . 1 1 69 69 GLU CA C 13 59.878 0.000 . 1 . . . . . 69 GLU CA . 27564 1 278 . 1 1 69 69 GLU CB C 13 29.160 0.000 . 1 . . . . . 69 GLU CB . 27564 1 279 . 1 1 69 69 GLU N N 15 118.130 0.040 . 1 . . . . . 69 GLU N . 27564 1 280 . 1 1 70 70 MET H H 1 8.393 0.007 . 1 . . . . . 70 MET H . 27564 1 281 . 1 1 70 70 MET C C 13 179.795 0.000 . 1 . . . . . 70 MET C . 27564 1 282 . 1 1 70 70 MET CA C 13 59.763 0.000 . 1 . . . . . 70 MET CA . 27564 1 283 . 1 1 70 70 MET CB C 13 33.985 0.000 . 1 . . . . . 70 MET CB . 27564 1 284 . 1 1 70 70 MET N N 15 118.387 0.047 . 1 . . . . . 70 MET N . 27564 1 285 . 1 1 71 71 VAL H H 1 8.414 0.003 . 1 . . . . . 71 VAL H . 27564 1 286 . 1 1 71 71 VAL C C 13 177.478 0.000 . 1 . . . . . 71 VAL C . 27564 1 287 . 1 1 71 71 VAL CA C 13 65.298 0.001 . 1 . . . . . 71 VAL CA . 27564 1 288 . 1 1 71 71 VAL CB C 13 30.848 0.000 . 1 . . . . . 71 VAL CB . 27564 1 289 . 1 1 71 71 VAL N N 15 112.635 0.050 . 1 . . . . . 71 VAL N . 27564 1 290 . 1 1 72 72 GLU H H 1 8.772 0.004 . 1 . . . . . 72 GLU H . 27564 1 291 . 1 1 72 72 GLU C C 13 180.829 0.001 . 1 . . . . . 72 GLU C . 27564 1 292 . 1 1 72 72 GLU CA C 13 60.214 0.004 . 1 . . . . . 72 GLU CA . 27564 1 293 . 1 1 72 72 GLU CB C 13 28.791 0.000 . 1 . . . . . 72 GLU CB . 27564 1 294 . 1 1 72 72 GLU N N 15 123.033 0.041 . 1 . . . . . 72 GLU N . 27564 1 295 . 1 1 73 73 LYS H H 1 7.656 0.004 . 1 . . . . . 73 LYS H . 27564 1 296 . 1 1 73 73 LYS C C 13 178.464 0.000 . 1 . . . . . 73 LYS C . 27564 1 297 . 1 1 73 73 LYS CA C 13 58.945 0.003 . 1 . . . . . 73 LYS CA . 27564 1 298 . 1 1 73 73 LYS CB C 13 32.495 0.000 . 1 . . . . . 73 LYS CB . 27564 1 299 . 1 1 73 73 LYS N N 15 118.264 0.052 . 1 . . . . . 73 LYS N . 27564 1 300 . 1 1 74 74 LYS H H 1 7.602 0.004 . 1 . . . . . 74 LYS H . 27564 1 301 . 1 1 74 74 LYS C C 13 177.883 0.011 . 1 . . . . . 74 LYS C . 27564 1 302 . 1 1 74 74 LYS CA C 13 58.159 0.000 . 1 . . . . . 74 LYS CA . 27564 1 303 . 1 1 74 74 LYS CB C 13 31.737 0.002 . 1 . . . . . 74 LYS CB . 27564 1 304 . 1 1 74 74 LYS N N 15 117.782 0.057 . 1 . . . . . 74 LYS N . 27564 1 305 . 1 1 75 75 PHE H H 1 8.142 0.004 . 1 . . . . . 75 PHE H . 27564 1 306 . 1 1 75 75 PHE C C 13 174.788 0.000 . 1 . . . . . 75 PHE C . 27564 1 307 . 1 1 75 75 PHE CA C 13 58.542 0.000 . 1 . . . . . 75 PHE CA . 27564 1 308 . 1 1 75 75 PHE CB C 13 39.205 0.001 . 1 . . . . . 75 PHE CB . 27564 1 309 . 1 1 75 75 PHE N N 15 112.888 0.025 . 1 . . . . . 75 PHE N . 27564 1 310 . 1 1 76 76 LYS H H 1 7.691 0.004 . 1 . . . . . 76 LYS H . 27564 1 311 . 1 1 76 76 LYS C C 13 174.988 0.000 . 1 . . . . . 76 LYS C . 27564 1 312 . 1 1 76 76 LYS CA C 13 56.975 0.039 . 1 . . . . . 76 LYS CA . 27564 1 313 . 1 1 76 76 LYS CB C 13 28.662 0.001 . 1 . . . . . 76 LYS CB . 27564 1 314 . 1 1 76 76 LYS N N 15 116.610 0.045 . 1 . . . . . 76 LYS N . 27564 1 315 . 1 1 77 77 LYS H H 1 7.421 0.003 . 1 . . . . . 77 LYS H . 27564 1 316 . 1 1 77 77 LYS C C 13 173.484 0.000 . 1 . . . . . 77 LYS C . 27564 1 317 . 1 1 77 77 LYS CA C 13 54.638 0.000 . 1 . . . . . 77 LYS CA . 27564 1 318 . 1 1 77 77 LYS CB C 13 37.834 0.001 . 1 . . . . . 77 LYS CB . 27564 1 319 . 1 1 77 77 LYS N N 15 115.466 0.063 . 1 . . . . . 77 LYS N . 27564 1 320 . 1 1 78 78 ARG H H 1 8.059 0.002 . 1 . . . . . 78 ARG H . 27564 1 321 . 1 1 78 78 ARG C C 13 177.414 0.000 . 1 . . . . . 78 ARG C . 27564 1 322 . 1 1 78 78 ARG CA C 13 54.411 0.000 . 1 . . . . . 78 ARG CA . 27564 1 323 . 1 1 78 78 ARG CB C 13 31.798 0.001 . 1 . . . . . 78 ARG CB . 27564 1 324 . 1 1 78 78 ARG N N 15 116.666 0.013 . 1 . . . . . 78 ARG N . 27564 1 325 . 1 1 79 79 VAL H H 1 10.125 0.005 . 1 . . . . . 79 VAL H . 27564 1 326 . 1 1 79 79 VAL C C 13 176.366 0.002 . 1 . . . . . 79 VAL C . 27564 1 327 . 1 1 79 79 VAL CA C 13 62.132 0.058 . 1 . . . . . 79 VAL CA . 27564 1 328 . 1 1 79 79 VAL CB C 13 31.473 0.001 . 1 . . . . . 79 VAL CB . 27564 1 329 . 1 1 79 79 VAL N N 15 123.631 0.052 . 1 . . . . . 79 VAL N . 27564 1 330 . 1 1 80 80 THR H H 1 8.942 0.003 . 1 . . . . . 80 THR H . 27564 1 331 . 1 1 80 80 THR C C 13 176.181 0.000 . 1 . . . . . 80 THR C . 27564 1 332 . 1 1 80 80 THR CA C 13 62.461 0.002 . 1 . . . . . 80 THR CA . 27564 1 333 . 1 1 80 80 THR CB C 13 69.150 0.000 . 1 . . . . . 80 THR CB . 27564 1 334 . 1 1 80 80 THR N N 15 116.571 0.010 . 1 . . . . . 80 THR N . 27564 1 335 . 1 1 81 81 ASP H H 1 7.187 0.004 . 1 . . . . . 81 ASP H . 27564 1 336 . 1 1 81 81 ASP C C 13 173.210 0.000 . 1 . . . . . 81 ASP C . 27564 1 337 . 1 1 81 81 ASP CA C 13 52.984 0.042 . 1 . . . . . 81 ASP CA . 27564 1 338 . 1 1 81 81 ASP CB C 13 47.677 0.016 . 1 . . . . . 81 ASP CB . 27564 1 339 . 1 1 81 81 ASP N N 15 119.340 0.018 . 1 . . . . . 81 ASP N . 27564 1 340 . 1 1 82 82 VAL H H 1 9.359 0.004 . 1 . . . . . 82 VAL H . 27564 1 341 . 1 1 82 82 VAL C C 13 174.348 0.000 . 1 . . . . . 82 VAL C . 27564 1 342 . 1 1 82 82 VAL CA C 13 59.292 0.000 . 1 . . . . . 82 VAL CA . 27564 1 343 . 1 1 82 82 VAL CB C 13 36.316 0.000 . 1 . . . . . 82 VAL CB . 27564 1 344 . 1 1 82 82 VAL N N 15 119.276 0.032 . 1 . . . . . 82 VAL N . 27564 1 345 . 1 1 83 83 ILE H H 1 8.846 0.008 . 1 . . . . . 83 ILE H . 27564 1 346 . 1 1 83 83 ILE C C 13 173.376 0.000 . 1 . . . . . 83 ILE C . 27564 1 347 . 1 1 83 83 ILE CA C 13 60.596 0.000 . 1 . . . . . 83 ILE CA . 27564 1 348 . 1 1 83 83 ILE CB C 13 40.546 0.001 . 1 . . . . . 83 ILE CB . 27564 1 349 . 1 1 83 83 ILE N N 15 127.122 0.053 . 1 . . . . . 83 ILE N . 27564 1 350 . 1 1 84 84 ILE H H 1 8.706 0.004 . 1 . . . . . 84 ILE H . 27564 1 351 . 1 1 84 84 ILE C C 13 177.720 0.002 . 1 . . . . . 84 ILE C . 27564 1 352 . 1 1 84 84 ILE CA C 13 58.274 0.000 . 1 . . . . . 84 ILE CA . 27564 1 353 . 1 1 84 84 ILE CB C 13 37.556 0.001 . 1 . . . . . 84 ILE CB . 27564 1 354 . 1 1 84 84 ILE N N 15 129.843 0.041 . 1 . . . . . 84 ILE N . 27564 1 355 . 1 1 85 85 THR H H 1 10.799 0.003 . 1 . . . . . 85 THR H . 27564 1 356 . 1 1 85 85 THR C C 13 177.101 0.000 . 1 . . . . . 85 THR C . 27564 1 357 . 1 1 85 85 THR CA C 13 63.802 0.000 . 1 . . . . . 85 THR CA . 27564 1 358 . 1 1 85 85 THR CB C 13 69.723 0.000 . 1 . . . . . 85 THR CB . 27564 1 359 . 1 1 85 85 THR N N 15 118.629 0.041 . 1 . . . . . 85 THR N . 27564 1 360 . 1 1 86 86 HIS H H 1 7.148 0.003 . 1 . . . . . 86 HIS H . 27564 1 361 . 1 1 86 86 HIS C C 13 172.356 0.000 . 1 . . . . . 86 HIS C . 27564 1 362 . 1 1 86 86 HIS CA C 13 58.386 0.004 . 1 . . . . . 86 HIS CA . 27564 1 363 . 1 1 86 86 HIS CB C 13 28.033 0.001 . 1 . . . . . 86 HIS CB . 27564 1 364 . 1 1 86 86 HIS N N 15 107.063 0.056 . 1 . . . . . 86 HIS N . 27564 1 365 . 1 1 87 87 ALA H H 1 8.773 0.006 . 1 . . . . . 87 ALA H . 27564 1 366 . 1 1 87 87 ALA C C 13 176.018 0.042 . 1 . . . . . 87 ALA C . 27564 1 367 . 1 1 87 87 ALA CA C 13 51.606 0.038 . 1 . . . . . 87 ALA CA . 27564 1 368 . 1 1 87 87 ALA CB C 13 17.651 0.001 . 1 . . . . . 87 ALA CB . 27564 1 369 . 1 1 87 87 ALA N N 15 121.087 0.007 . 1 . . . . . 87 ALA N . 27564 1 370 . 1 1 88 88 HIS H H 1 6.110 0.007 . 1 . . . . . 88 HIS H . 27564 1 371 . 1 1 88 88 HIS C C 13 177.302 0.000 . 1 . . . . . 88 HIS C . 27564 1 372 . 1 1 88 88 HIS CA C 13 52.557 0.000 . 1 . . . . . 88 HIS CA . 27564 1 373 . 1 1 88 88 HIS CB C 13 36.299 0.000 . 1 . . . . . 88 HIS CB . 27564 1 374 . 1 1 88 88 HIS N N 15 114.547 0.047 . 1 . . . . . 88 HIS N . 27564 1 375 . 1 1 90 90 ASP H H 1 8.618 0.005 . 1 . . . . . 90 ASP H . 27564 1 376 . 1 1 90 90 ASP C C 13 172.908 0.001 . 1 . . . . . 90 ASP C . 27564 1 377 . 1 1 90 90 ASP CA C 13 56.024 0.000 . 1 . . . . . 90 ASP CA . 27564 1 378 . 1 1 90 90 ASP CB C 13 34.779 0.003 . 1 . . . . . 90 ASP CB . 27564 1 379 . 1 1 90 90 ASP N N 15 107.254 0.016 . 1 . . . . . 90 ASP N . 27564 1 380 . 1 1 91 91 ARG H H 1 6.682 0.007 . 1 . . . . . 91 ARG H . 27564 1 381 . 1 1 91 91 ARG C C 13 180.144 0.005 . 1 . . . . . 91 ARG C . 27564 1 382 . 1 1 91 91 ARG CA C 13 54.886 0.000 . 1 . . . . . 91 ARG CA . 27564 1 383 . 1 1 91 91 ARG CB C 13 33.611 0.003 . 1 . . . . . 91 ARG CB . 27564 1 384 . 1 1 91 91 ARG N N 15 106.053 0.071 . 1 . . . . . 91 ARG N . 27564 1 385 . 1 1 92 92 ILE H H 1 7.457 0.004 . 1 . . . . . 92 ILE H . 27564 1 386 . 1 1 92 92 ILE C C 13 174.201 0.000 . 1 . . . . . 92 ILE C . 27564 1 387 . 1 1 92 92 ILE CA C 13 61.384 0.000 . 1 . . . . . 92 ILE CA . 27564 1 388 . 1 1 92 92 ILE CB C 13 42.434 0.000 . 1 . . . . . 92 ILE CB . 27564 1 389 . 1 1 92 92 ILE N N 15 117.645 0.034 . 1 . . . . . 92 ILE N . 27564 1 390 . 1 1 93 93 GLY H H 1 8.235 0.004 . 1 . . . . . 93 GLY H . 27564 1 391 . 1 1 93 93 GLY C C 13 175.419 0.002 . 1 . . . . . 93 GLY C . 27564 1 392 . 1 1 93 93 GLY CA C 13 47.236 0.001 . 1 . . . . . 93 GLY CA . 27564 1 393 . 1 1 93 93 GLY N N 15 114.673 0.045 . 1 . . . . . 93 GLY N . 27564 1 394 . 1 1 94 94 GLY H H 1 7.234 0.005 . 1 . . . . . 94 GLY H . 27564 1 395 . 1 1 94 94 GLY C C 13 175.234 0.001 . 1 . . . . . 94 GLY C . 27564 1 396 . 1 1 94 94 GLY CA C 13 44.988 0.000 . 1 . . . . . 94 GLY CA . 27564 1 397 . 1 1 94 94 GLY N N 15 105.349 0.050 . 1 . . . . . 94 GLY N . 27564 1 398 . 1 1 95 95 MET H H 1 7.580 0.003 . 1 . . . . . 95 MET H . 27564 1 399 . 1 1 95 95 MET C C 13 177.932 0.002 . 1 . . . . . 95 MET C . 27564 1 400 . 1 1 95 95 MET CA C 13 56.969 0.000 . 1 . . . . . 95 MET CA . 27564 1 401 . 1 1 95 95 MET CB C 13 31.751 0.000 . 1 . . . . . 95 MET CB . 27564 1 402 . 1 1 95 95 MET N N 15 117.825 0.017 . 1 . . . . . 95 MET N . 27564 1 403 . 1 1 96 96 LYS H H 1 9.378 0.004 . 1 . . . . . 96 LYS H . 27564 1 404 . 1 1 96 96 LYS C C 13 179.191 0.007 . 1 . . . . . 96 LYS C . 27564 1 405 . 1 1 96 96 LYS CA C 13 61.342 0.001 . 1 . . . . . 96 LYS CA . 27564 1 406 . 1 1 96 96 LYS CB C 13 31.184 0.000 . 1 . . . . . 96 LYS CB . 27564 1 407 . 1 1 96 96 LYS N N 15 120.186 0.049 . 1 . . . . . 96 LYS N . 27564 1 408 . 1 1 97 97 THR H H 1 8.020 0.003 . 1 . . . . . 97 THR H . 27564 1 409 . 1 1 97 97 THR C C 13 175.945 0.000 . 1 . . . . . 97 THR C . 27564 1 410 . 1 1 97 97 THR CA C 13 67.106 0.000 . 1 . . . . . 97 THR CA . 27564 1 411 . 1 1 97 97 THR CB C 13 68.222 0.001 . 1 . . . . . 97 THR CB . 27564 1 412 . 1 1 97 97 THR N N 15 118.555 0.053 . 1 . . . . . 97 THR N . 27564 1 413 . 1 1 98 98 LEU H H 1 7.815 0.001 . 1 . . . . . 98 LEU H . 27564 1 414 . 1 1 98 98 LEU C C 13 178.656 0.000 . 1 . . . . . 98 LEU C . 27564 1 415 . 1 1 98 98 LEU CA C 13 58.392 0.003 . 1 . . . . . 98 LEU CA . 27564 1 416 . 1 1 98 98 LEU CB C 13 39.081 0.000 . 1 . . . . . 98 LEU CB . 27564 1 417 . 1 1 98 98 LEU N N 15 118.539 0.057 . 1 . . . . . 98 LEU N . 27564 1 418 . 1 1 99 99 LYS H H 1 8.241 0.004 . 1 . . . . . 99 LYS H . 27564 1 419 . 1 1 99 99 LYS C C 13 181.005 0.000 . 1 . . . . . 99 LYS C . 27564 1 420 . 1 1 99 99 LYS CA C 13 59.156 0.001 . 1 . . . . . 99 LYS CA . 27564 1 421 . 1 1 99 99 LYS CB C 13 31.807 0.000 . 1 . . . . . 99 LYS CB . 27564 1 422 . 1 1 99 99 LYS N N 15 118.231 0.041 . 1 . . . . . 99 LYS N . 27564 1 423 . 1 1 100 100 GLU H H 1 8.403 0.005 . 1 . . . . . 100 GLU H . 27564 1 424 . 1 1 100 100 GLU C C 13 178.325 0.000 . 1 . . . . . 100 GLU C . 27564 1 425 . 1 1 100 100 GLU CA C 13 59.156 0.001 . 1 . . . . . 100 GLU CA . 27564 1 426 . 1 1 100 100 GLU CB C 13 29.686 0.001 . 1 . . . . . 100 GLU CB . 27564 1 427 . 1 1 100 100 GLU N N 15 120.893 0.015 . 1 . . . . . 100 GLU N . 27564 1 428 . 1 1 101 101 ARG H H 1 7.527 0.004 . 1 . . . . . 101 ARG H . 27564 1 429 . 1 1 101 101 ARG C C 13 176.457 0.000 . 1 . . . . . 101 ARG C . 27564 1 430 . 1 1 101 101 ARG CA C 13 55.699 0.001 . 1 . . . . . 101 ARG CA . 27564 1 431 . 1 1 101 101 ARG CB C 13 31.487 0.000 . 1 . . . . . 101 ARG CB . 27564 1 432 . 1 1 101 101 ARG N N 15 115.090 0.057 . 1 . . . . . 101 ARG N . 27564 1 433 . 1 1 102 102 GLY H H 1 7.816 0.001 . 1 . . . . . 102 GLY H . 27564 1 434 . 1 1 102 102 GLY C C 13 174.650 0.000 . 1 . . . . . 102 GLY C . 27564 1 435 . 1 1 102 102 GLY CA C 13 46.637 0.001 . 1 . . . . . 102 GLY CA . 27564 1 436 . 1 1 102 102 GLY N N 15 109.298 0.048 . 1 . . . . . 102 GLY N . 27564 1 437 . 1 1 103 103 ILE H H 1 8.092 0.002 . 1 . . . . . 103 ILE H . 27564 1 438 . 1 1 103 103 ILE C C 13 175.253 0.000 . 1 . . . . . 103 ILE C . 27564 1 439 . 1 1 103 103 ILE CA C 13 61.503 0.012 . 1 . . . . . 103 ILE CA . 27564 1 440 . 1 1 103 103 ILE CB C 13 38.604 0.001 . 1 . . . . . 103 ILE CB . 27564 1 441 . 1 1 103 103 ILE N N 15 122.066 0.052 . 1 . . . . . 103 ILE N . 27564 1 442 . 1 1 104 104 LYS H H 1 7.362 0.004 . 1 . . . . . 104 LYS H . 27564 1 443 . 1 1 104 104 LYS C C 13 174.047 0.002 . 1 . . . . . 104 LYS C . 27564 1 444 . 1 1 104 104 LYS CA C 13 56.929 0.040 . 1 . . . . . 104 LYS CA . 27564 1 445 . 1 1 104 104 LYS CB C 13 33.085 0.059 . 1 . . . . . 104 LYS CB . 27564 1 446 . 1 1 104 104 LYS N N 15 127.002 0.051 . 1 . . . . . 104 LYS N . 27564 1 447 . 1 1 105 105 ALA H H 1 8.505 0.003 . 1 . . . . . 105 ALA H . 27564 1 448 . 1 1 105 105 ALA C C 13 174.109 0.001 . 1 . . . . . 105 ALA C . 27564 1 449 . 1 1 105 105 ALA CA C 13 49.410 0.034 . 1 . . . . . 105 ALA CA . 27564 1 450 . 1 1 105 105 ALA CB C 13 19.074 0.007 . 1 . . . . . 105 ALA CB . 27564 1 451 . 1 1 105 105 ALA N N 15 129.233 0.058 . 1 . . . . . 105 ALA N . 27564 1 452 . 1 1 106 106 HIS H H 1 9.276 0.003 . 1 . . . . . 106 HIS H . 27564 1 453 . 1 1 106 106 HIS C C 13 174.276 0.000 . 1 . . . . . 106 HIS C . 27564 1 454 . 1 1 106 106 HIS CA C 13 55.886 0.004 . 1 . . . . . 106 HIS CA . 27564 1 455 . 1 1 106 106 HIS CB C 13 29.645 0.000 . 1 . . . . . 106 HIS CB . 27564 1 456 . 1 1 106 106 HIS N N 15 121.612 0.059 . 1 . . . . . 106 HIS N . 27564 1 457 . 1 1 107 107 SER H H 1 8.421 0.003 . 1 . . . . . 107 SER H . 27564 1 458 . 1 1 107 107 SER C C 13 173.619 0.006 . 1 . . . . . 107 SER C . 27564 1 459 . 1 1 107 107 SER CA C 13 58.445 0.000 . 1 . . . . . 107 SER CA . 27564 1 460 . 1 1 107 107 SER CB C 13 67.268 0.005 . 1 . . . . . 107 SER CB . 27564 1 461 . 1 1 107 107 SER N N 15 114.759 0.063 . 1 . . . . . 107 SER N . 27564 1 462 . 1 1 108 108 THR H H 1 10.078 0.005 . 1 . . . . . 108 THR H . 27564 1 463 . 1 1 108 108 THR C C 13 178.292 0.000 . 1 . . . . . 108 THR C . 27564 1 464 . 1 1 108 108 THR CA C 13 61.559 0.000 . 1 . . . . . 108 THR CA . 27564 1 465 . 1 1 108 108 THR CB C 13 70.244 0.000 . 1 . . . . . 108 THR CB . 27564 1 466 . 1 1 108 108 THR N N 15 113.946 0.041 . 1 . . . . . 108 THR N . 27564 1 467 . 1 1 110 110 LEU H H 1 8.098 0.007 . 1 . . . . . 110 LEU H . 27564 1 468 . 1 1 110 110 LEU C C 13 178.335 0.000 . 1 . . . . . 110 LEU C . 27564 1 469 . 1 1 110 110 LEU CA C 13 57.840 0.002 . 1 . . . . . 110 LEU CA . 27564 1 470 . 1 1 110 110 LEU CB C 13 40.841 0.000 . 1 . . . . . 110 LEU CB . 27564 1 471 . 1 1 110 110 LEU N N 15 120.838 0.006 . 1 . . . . . 110 LEU N . 27564 1 472 . 1 1 111 111 THR H H 1 7.999 0.003 . 1 . . . . . 111 THR H . 27564 1 473 . 1 1 111 111 THR C C 13 176.232 0.000 . 1 . . . . . 111 THR C . 27564 1 474 . 1 1 111 111 THR CA C 13 66.376 0.000 . 1 . . . . . 111 THR CA . 27564 1 475 . 1 1 111 111 THR CB C 13 67.528 0.000 . 1 . . . . . 111 THR CB . 27564 1 476 . 1 1 111 111 THR N N 15 117.192 0.033 . 1 . . . . . 111 THR N . 27564 1 477 . 1 1 112 112 ALA H H 1 7.402 0.006 . 1 . . . . . 112 ALA H . 27564 1 478 . 1 1 112 112 ALA C C 13 178.310 0.000 . 1 . . . . . 112 ALA C . 27564 1 479 . 1 1 112 112 ALA CA C 13 56.015 0.001 . 1 . . . . . 112 ALA CA . 27564 1 480 . 1 1 112 112 ALA CB C 13 17.320 0.000 . 1 . . . . . 112 ALA CB . 27564 1 481 . 1 1 112 112 ALA N N 15 121.724 0.041 . 1 . . . . . 112 ALA N . 27564 1 482 . 1 1 113 113 GLU H H 1 7.925 0.003 . 1 . . . . . 113 GLU H . 27564 1 483 . 1 1 113 113 GLU C C 13 180.017 0.000 . 1 . . . . . 113 GLU C . 27564 1 484 . 1 1 113 113 GLU CA C 13 59.338 0.001 . 1 . . . . . 113 GLU CA . 27564 1 485 . 1 1 113 113 GLU CB C 13 29.609 0.000 . 1 . . . . . 113 GLU CB . 27564 1 486 . 1 1 113 113 GLU N N 15 119.018 0.040 . 1 . . . . . 113 GLU N . 27564 1 487 . 1 1 114 114 LEU H H 1 8.446 0.008 . 1 . . . . . 114 LEU H . 27564 1 488 . 1 1 114 114 LEU C C 13 179.520 0.000 . 1 . . . . . 114 LEU C . 27564 1 489 . 1 1 114 114 LEU CA C 13 57.694 0.001 . 1 . . . . . 114 LEU CA . 27564 1 490 . 1 1 114 114 LEU CB C 13 41.255 0.000 . 1 . . . . . 114 LEU CB . 27564 1 491 . 1 1 114 114 LEU N N 15 120.889 0.029 . 1 . . . . . 114 LEU N . 27564 1 492 . 1 1 115 115 ALA H H 1 8.784 0.003 . 1 . . . . . 115 ALA H . 27564 1 493 . 1 1 115 115 ALA C C 13 178.891 0.000 . 1 . . . . . 115 ALA C . 27564 1 494 . 1 1 115 115 ALA CA C 13 56.109 0.001 . 1 . . . . . 115 ALA CA . 27564 1 495 . 1 1 115 115 ALA CB C 13 18.613 0.017 . 1 . . . . . 115 ALA CB . 27564 1 496 . 1 1 115 115 ALA N N 15 123.058 0.039 . 1 . . . . . 115 ALA N . 27564 1 497 . 1 1 116 116 LYS H H 1 7.627 0.004 . 1 . . . . . 116 LYS H . 27564 1 498 . 1 1 116 116 LYS C C 13 181.121 0.000 . 1 . . . . . 116 LYS C . 27564 1 499 . 1 1 116 116 LYS CA C 13 59.019 0.002 . 1 . . . . . 116 LYS CA . 27564 1 500 . 1 1 116 116 LYS CB C 13 32.353 0.001 . 1 . . . . . 116 LYS CB . 27564 1 501 . 1 1 116 116 LYS N N 15 117.592 0.043 . 1 . . . . . 116 LYS N . 27564 1 502 . 1 1 117 117 LYS H H 1 8.039 0.004 . 1 . . . . . 117 LYS H . 27564 1 503 . 1 1 117 117 LYS C C 13 177.559 0.001 . 1 . . . . . 117 LYS C . 27564 1 504 . 1 1 117 117 LYS CA C 13 59.342 0.004 . 1 . . . . . 117 LYS CA . 27564 1 505 . 1 1 117 117 LYS CB C 13 32.753 0.076 . 1 . . . . . 117 LYS CB . 27564 1 506 . 1 1 117 117 LYS N N 15 120.836 0.022 . 1 . . . . . 117 LYS N . 27564 1 507 . 1 1 118 118 ASN H H 1 7.903 0.003 . 1 . . . . . 118 ASN H . 27564 1 508 . 1 1 118 118 ASN C C 13 174.595 0.000 . 1 . . . . . 118 ASN C . 27564 1 509 . 1 1 118 118 ASN CA C 13 53.282 0.049 . 1 . . . . . 118 ASN CA . 27564 1 510 . 1 1 118 118 ASN CB C 13 39.607 0.007 . 1 . . . . . 118 ASN CB . 27564 1 511 . 1 1 118 118 ASN N N 15 115.386 0.022 . 1 . . . . . 118 ASN N . 27564 1 512 . 1 1 119 119 GLY H H 1 7.707 0.005 . 1 . . . . . 119 GLY H . 27564 1 513 . 1 1 119 119 GLY C C 13 174.257 0.000 . 1 . . . . . 119 GLY C . 27564 1 514 . 1 1 119 119 GLY CA C 13 45.985 0.002 . 1 . . . . . 119 GLY CA . 27564 1 515 . 1 1 119 119 GLY N N 15 106.596 0.016 . 1 . . . . . 119 GLY N . 27564 1 516 . 1 1 120 120 TYR H H 1 8.211 0.003 . 1 . . . . . 120 TYR H . 27564 1 517 . 1 1 120 120 TYR C C 13 175.753 0.000 . 1 . . . . . 120 TYR C . 27564 1 518 . 1 1 120 120 TYR CA C 13 57.123 0.000 . 1 . . . . . 120 TYR CA . 27564 1 519 . 1 1 120 120 TYR CB C 13 40.432 0.000 . 1 . . . . . 120 TYR CB . 27564 1 520 . 1 1 120 120 TYR N N 15 119.974 0.056 . 1 . . . . . 120 TYR N . 27564 1 521 . 1 1 124 124 LEU H H 1 8.679 0.004 . 1 . . . . . 124 LEU H . 27564 1 522 . 1 1 124 124 LEU C C 13 179.296 0.022 . 1 . . . . . 124 LEU C . 27564 1 523 . 1 1 124 124 LEU CA C 13 57.779 0.000 . 1 . . . . . 124 LEU CA . 27564 1 524 . 1 1 124 124 LEU CB C 13 44.013 0.002 . 1 . . . . . 124 LEU CB . 27564 1 525 . 1 1 124 124 LEU N N 15 113.380 0.039 . 1 . . . . . 124 LEU N . 27564 1 526 . 1 1 125 125 GLY H H 1 7.327 0.005 . 1 . . . . . 125 GLY H . 27564 1 527 . 1 1 125 125 GLY C C 13 174.215 0.000 . 1 . . . . . 125 GLY C . 27564 1 528 . 1 1 125 125 GLY CA C 13 47.144 0.001 . 1 . . . . . 125 GLY CA . 27564 1 529 . 1 1 125 125 GLY N N 15 103.003 0.044 . 1 . . . . . 125 GLY N . 27564 1 530 . 1 1 126 126 ASP H H 1 9.662 0.001 . 1 . . . . . 126 ASP H . 27564 1 531 . 1 1 126 126 ASP C C 13 176.704 0.000 . 1 . . . . . 126 ASP C . 27564 1 532 . 1 1 126 126 ASP CA C 13 54.280 0.000 . 1 . . . . . 126 ASP CA . 27564 1 533 . 1 1 126 126 ASP CB C 13 40.226 0.000 . 1 . . . . . 126 ASP CB . 27564 1 534 . 1 1 126 126 ASP N N 15 115.299 0.042 . 1 . . . . . 126 ASP N . 27564 1 535 . 1 1 127 127 LEU H H 1 8.461 0.005 . 1 . . . . . 127 LEU H . 27564 1 536 . 1 1 127 127 LEU C C 13 177.516 0.000 . 1 . . . . . 127 LEU C . 27564 1 537 . 1 1 127 127 LEU CA C 13 54.642 0.000 . 1 . . . . . 127 LEU CA . 27564 1 538 . 1 1 127 127 LEU CB C 13 41.128 0.001 . 1 . . . . . 127 LEU CB . 27564 1 539 . 1 1 127 127 LEU N N 15 121.510 0.022 . 1 . . . . . 127 LEU N . 27564 1 540 . 1 1 128 128 GLN H H 1 7.762 0.007 . 1 . . . . . 128 GLN H . 27564 1 541 . 1 1 128 128 GLN C C 13 175.715 0.000 . 1 . . . . . 128 GLN C . 27564 1 542 . 1 1 128 128 GLN CA C 13 54.501 0.000 . 1 . . . . . 128 GLN CA . 27564 1 543 . 1 1 128 128 GLN CB C 13 29.707 0.000 . 1 . . . . . 128 GLN CB . 27564 1 544 . 1 1 128 128 GLN N N 15 121.467 0.052 . 1 . . . . . 128 GLN N . 27564 1 545 . 1 1 133 133 LEU H H 1 9.177 0.004 . 1 . . . . . 133 LEU H . 27564 1 546 . 1 1 133 133 LEU C C 13 175.347 0.024 . 1 . . . . . 133 LEU C . 27564 1 547 . 1 1 133 133 LEU CA C 13 53.623 0.002 . 1 . . . . . 133 LEU CA . 27564 1 548 . 1 1 133 133 LEU CB C 13 45.577 0.000 . 1 . . . . . 133 LEU CB . 27564 1 549 . 1 1 133 133 LEU N N 15 124.412 0.007 . 1 . . . . . 133 LEU N . 27564 1 550 . 1 1 134 134 LYS H H 1 7.980 0.002 . 1 . . . . . 134 LYS H . 27564 1 551 . 1 1 134 134 LYS C C 13 174.596 0.000 . 1 . . . . . 134 LYS C . 27564 1 552 . 1 1 134 134 LYS CA C 13 55.485 0.000 . 1 . . . . . 134 LYS CA . 27564 1 553 . 1 1 134 134 LYS CB C 13 34.900 0.001 . 1 . . . . . 134 LYS CB . 27564 1 554 . 1 1 134 134 LYS N N 15 122.181 0.018 . 1 . . . . . 134 LYS N . 27564 1 555 . 1 1 135 135 PHE H H 1 8.630 0.002 . 1 . . . . . 135 PHE H . 27564 1 556 . 1 1 135 135 PHE C C 13 175.535 0.000 . 1 . . . . . 135 PHE C . 27564 1 557 . 1 1 135 135 PHE CA C 13 55.807 0.000 . 1 . . . . . 135 PHE CA . 27564 1 558 . 1 1 135 135 PHE CB C 13 40.840 0.000 . 1 . . . . . 135 PHE CB . 27564 1 559 . 1 1 135 135 PHE N N 15 125.453 0.043 . 1 . . . . . 135 PHE N . 27564 1 560 . 1 1 136 136 GLY H H 1 8.799 0.003 . 1 . . . . . 136 GLY H . 27564 1 561 . 1 1 136 136 GLY C C 13 173.617 0.000 . 1 . . . . . 136 GLY C . 27564 1 562 . 1 1 136 136 GLY CA C 13 45.147 0.000 . 1 . . . . . 136 GLY CA . 27564 1 563 . 1 1 136 136 GLY N N 15 110.589 0.038 . 1 . . . . . 136 GLY N . 27564 1 564 . 1 1 138 138 MET H H 1 8.262 0.004 . 1 . . . . . 138 MET H . 27564 1 565 . 1 1 138 138 MET C C 13 175.019 0.002 . 1 . . . . . 138 MET C . 27564 1 566 . 1 1 138 138 MET CA C 13 55.312 0.000 . 1 . . . . . 138 MET CA . 27564 1 567 . 1 1 138 138 MET CB C 13 34.295 0.001 . 1 . . . . . 138 MET CB . 27564 1 568 . 1 1 138 138 MET N N 15 122.475 0.036 . 1 . . . . . 138 MET N . 27564 1 569 . 1 1 139 139 LYS H H 1 7.844 0.003 . 1 . . . . . 139 LYS H . 27564 1 570 . 1 1 139 139 LYS C C 13 175.448 0.001 . 1 . . . . . 139 LYS C . 27564 1 571 . 1 1 139 139 LYS CA C 13 56.135 0.000 . 1 . . . . . 139 LYS CA . 27564 1 572 . 1 1 139 139 LYS CB C 13 34.783 0.000 . 1 . . . . . 139 LYS CB . 27564 1 573 . 1 1 139 139 LYS N N 15 126.762 0.075 . 1 . . . . . 139 LYS N . 27564 1 574 . 1 1 140 140 VAL H H 1 8.618 0.002 . 1 . . . . . 140 VAL H . 27564 1 575 . 1 1 140 140 VAL C C 13 173.269 0.000 . 1 . . . . . 140 VAL C . 27564 1 576 . 1 1 140 140 VAL CA C 13 61.248 0.001 . 1 . . . . . 140 VAL CA . 27564 1 577 . 1 1 140 140 VAL CB C 13 36.467 0.000 . 1 . . . . . 140 VAL CB . 27564 1 578 . 1 1 140 140 VAL N N 15 122.274 0.033 . 1 . . . . . 140 VAL N . 27564 1 579 . 1 1 141 141 GLU H H 1 9.492 0.005 . 1 . . . . . 141 GLU H . 27564 1 580 . 1 1 141 141 GLU C C 13 175.737 0.000 . 1 . . . . . 141 GLU C . 27564 1 581 . 1 1 141 141 GLU CA C 13 54.319 0.065 . 1 . . . . . 141 GLU CA . 27564 1 582 . 1 1 141 141 GLU CB C 13 34.165 0.000 . 1 . . . . . 141 GLU CB . 27564 1 583 . 1 1 141 141 GLU N N 15 128.758 0.019 . 1 . . . . . 141 GLU N . 27564 1 584 . 1 1 142 142 THR H H 1 9.498 0.005 . 1 . . . . . 142 THR H . 27564 1 585 . 1 1 142 142 THR C C 13 173.404 0.001 . 1 . . . . . 142 THR C . 27564 1 586 . 1 1 142 142 THR CA C 13 60.529 0.000 . 1 . . . . . 142 THR CA . 27564 1 587 . 1 1 142 142 THR CB C 13 68.658 0.001 . 1 . . . . . 142 THR CB . 27564 1 588 . 1 1 142 142 THR N N 15 118.153 0.039 . 1 . . . . . 142 THR N . 27564 1 589 . 1 1 143 143 PHE H H 1 8.694 0.006 . 1 . . . . . 143 PHE H . 27564 1 590 . 1 1 143 143 PHE C C 13 173.439 0.000 . 1 . . . . . 143 PHE C . 27564 1 591 . 1 1 143 143 PHE CA C 13 55.021 0.002 . 1 . . . . . 143 PHE CA . 27564 1 592 . 1 1 143 143 PHE CB C 13 43.051 0.000 . 1 . . . . . 143 PHE CB . 27564 1 593 . 1 1 143 143 PHE N N 15 121.493 0.073 . 1 . . . . . 143 PHE N . 27564 1 594 . 1 1 144 144 TYR H H 1 8.745 0.004 . 1 . . . . . 144 TYR H . 27564 1 595 . 1 1 144 144 TYR C C 13 171.894 0.000 . 1 . . . . . 144 TYR C . 27564 1 596 . 1 1 144 144 TYR CA C 13 53.072 0.000 . 1 . . . . . 144 TYR CA . 27564 1 597 . 1 1 144 144 TYR CB C 13 38.434 0.000 . 1 . . . . . 144 TYR CB . 27564 1 598 . 1 1 144 144 TYR N N 15 130.117 0.022 . 1 . . . . . 144 TYR N . 27564 1 599 . 1 1 147 147 LYS H H 1 7.865 0.003 . 1 . . . . . 147 LYS H . 27564 1 600 . 1 1 147 147 LYS C C 13 178.238 0.018 . 1 . . . . . 147 LYS C . 27564 1 601 . 1 1 147 147 LYS CA C 13 56.131 0.000 . 1 . . . . . 147 LYS CA . 27564 1 602 . 1 1 147 147 LYS CB C 13 34.213 0.001 . 1 . . . . . 147 LYS CB . 27564 1 603 . 1 1 147 147 LYS N N 15 112.515 0.010 . 1 . . . . . 147 LYS N . 27564 1 604 . 1 1 148 148 GLY H H 1 7.841 0.007 . 1 . . . . . 148 GLY H . 27564 1 605 . 1 1 148 148 GLY C C 13 171.646 0.026 . 1 . . . . . 148 GLY C . 27564 1 606 . 1 1 148 148 GLY CA C 13 47.561 0.012 . 1 . . . . . 148 GLY CA . 27564 1 607 . 1 1 148 148 GLY N N 15 106.096 0.057 . 1 . . . . . 148 GLY N . 27564 1 608 . 1 1 149 149 HIS H H 1 6.664 0.004 . 1 . . . . . 149 HIS H . 27564 1 609 . 1 1 149 149 HIS C C 13 173.193 0.003 . 1 . . . . . 149 HIS C . 27564 1 610 . 1 1 149 149 HIS CA C 13 59.270 0.000 . 1 . . . . . 149 HIS CA . 27564 1 611 . 1 1 149 149 HIS CB C 13 27.298 0.001 . 1 . . . . . 149 HIS CB . 27564 1 612 . 1 1 149 149 HIS N N 15 132.868 0.044 . 1 . . . . . 149 HIS N . 27564 1 613 . 1 1 150 150 THR H H 1 7.316 0.003 . 1 . . . . . 150 THR H . 27564 1 614 . 1 1 150 150 THR C C 13 176.762 0.000 . 1 . . . . . 150 THR C . 27564 1 615 . 1 1 150 150 THR CA C 13 59.855 0.002 . 1 . . . . . 150 THR CA . 27564 1 616 . 1 1 150 150 THR CB C 13 72.930 0.002 . 1 . . . . . 150 THR CB . 27564 1 617 . 1 1 150 150 THR N N 15 102.443 0.044 . 1 . . . . . 150 THR N . 27564 1 618 . 1 1 151 151 GLU H H 1 9.731 0.004 . 1 . . . . . 151 GLU H . 27564 1 619 . 1 1 151 151 GLU C C 13 175.189 0.002 . 1 . . . . . 151 GLU C . 27564 1 620 . 1 1 151 151 GLU CA C 13 58.166 0.075 . 1 . . . . . 151 GLU CA . 27564 1 621 . 1 1 151 151 GLU CB C 13 30.598 0.000 . 1 . . . . . 151 GLU CB . 27564 1 622 . 1 1 151 151 GLU N N 15 119.539 0.050 . 1 . . . . . 151 GLU N . 27564 1 623 . 1 1 152 152 ASP H H 1 9.543 0.005 . 1 . . . . . 152 ASP H . 27564 1 624 . 1 1 152 152 ASP C C 13 174.984 0.004 . 1 . . . . . 152 ASP C . 27564 1 625 . 1 1 152 152 ASP CA C 13 53.610 0.000 . 1 . . . . . 152 ASP CA . 27564 1 626 . 1 1 152 152 ASP CB C 13 41.673 0.000 . 1 . . . . . 152 ASP CB . 27564 1 627 . 1 1 152 152 ASP N N 15 111.247 0.020 . 1 . . . . . 152 ASP N . 27564 1 628 . 1 1 153 153 ASN H H 1 6.442 0.006 . 1 . . . . . 153 ASN H . 27564 1 629 . 1 1 153 153 ASN C C 13 175.495 0.000 . 1 . . . . . 153 ASN C . 27564 1 630 . 1 1 153 153 ASN CA C 13 54.326 0.079 . 1 . . . . . 153 ASN CA . 27564 1 631 . 1 1 153 153 ASN CB C 13 39.156 0.001 . 1 . . . . . 153 ASN CB . 27564 1 632 . 1 1 153 153 ASN N N 15 115.946 0.048 . 1 . . . . . 153 ASN N . 27564 1 633 . 1 1 154 154 ILE H H 1 8.290 0.005 . 1 . . . . . 154 ILE H . 27564 1 634 . 1 1 154 154 ILE C C 13 177.289 0.000 . 1 . . . . . 154 ILE C . 27564 1 635 . 1 1 154 154 ILE CA C 13 59.755 0.001 . 1 . . . . . 154 ILE CA . 27564 1 636 . 1 1 154 154 ILE CB C 13 42.014 0.001 . 1 . . . . . 154 ILE CB . 27564 1 637 . 1 1 154 154 ILE N N 15 113.065 0.017 . 1 . . . . . 154 ILE N . 27564 1 638 . 1 1 155 155 VAL H H 1 9.152 0.004 . 1 . . . . . 155 VAL H . 27564 1 639 . 1 1 155 155 VAL C C 13 173.682 0.007 . 1 . . . . . 155 VAL C . 27564 1 640 . 1 1 155 155 VAL CA C 13 59.097 0.000 . 1 . . . . . 155 VAL CA . 27564 1 641 . 1 1 155 155 VAL CB C 13 34.120 0.000 . 1 . . . . . 155 VAL CB . 27564 1 642 . 1 1 155 155 VAL N N 15 113.417 0.004 . 1 . . . . . 155 VAL N . 27564 1 643 . 1 1 156 156 VAL H H 1 7.933 0.004 . 1 . . . . . 156 VAL H . 27564 1 644 . 1 1 156 156 VAL C C 13 172.403 0.003 . 1 . . . . . 156 VAL C . 27564 1 645 . 1 1 156 156 VAL CA C 13 61.243 0.001 . 1 . . . . . 156 VAL CA . 27564 1 646 . 1 1 156 156 VAL CB C 13 34.393 0.000 . 1 . . . . . 156 VAL CB . 27564 1 647 . 1 1 156 156 VAL N N 15 118.875 0.007 . 1 . . . . . 156 VAL N . 27564 1 648 . 1 1 157 157 TRP H H 1 10.096 0.007 . 1 . . . . . 157 TRP H . 27564 1 649 . 1 1 157 157 TRP C C 13 174.069 0.000 . 1 . . . . . 157 TRP C . 27564 1 650 . 1 1 157 157 TRP CA C 13 54.224 0.000 . 1 . . . . . 157 TRP CA . 27564 1 651 . 1 1 157 157 TRP CB C 13 34.537 0.000 . 1 . . . . . 157 TRP CB . 27564 1 652 . 1 1 157 157 TRP N N 15 131.330 0.045 . 1 . . . . . 157 TRP N . 27564 1 653 . 1 1 158 158 LEU H H 1 7.900 0.003 . 1 . . . . . 158 LEU H . 27564 1 654 . 1 1 158 158 LEU C C 13 175.198 0.000 . 1 . . . . . 158 LEU C . 27564 1 655 . 1 1 158 158 LEU CA C 13 50.124 0.000 . 1 . . . . . 158 LEU CA . 27564 1 656 . 1 1 158 158 LEU CB C 13 41.043 0.000 . 1 . . . . . 158 LEU CB . 27564 1 657 . 1 1 158 158 LEU N N 15 125.387 0.028 . 1 . . . . . 158 LEU N . 27564 1 658 . 1 1 160 160 GLN H H 1 8.787 0.005 . 1 . . . . . 160 GLN H . 27564 1 659 . 1 1 160 160 GLN C C 13 175.846 0.000 . 1 . . . . . 160 GLN C . 27564 1 660 . 1 1 160 160 GLN CA C 13 57.473 0.000 . 1 . . . . . 160 GLN CA . 27564 1 661 . 1 1 160 160 GLN CB C 13 28.464 0.000 . 1 . . . . . 160 GLN CB . 27564 1 662 . 1 1 160 160 GLN N N 15 114.425 0.039 . 1 . . . . . 160 GLN N . 27564 1 663 . 1 1 161 161 TYR H H 1 6.493 0.006 . 1 . . . . . 161 TYR H . 27564 1 664 . 1 1 161 161 TYR C C 13 173.820 0.005 . 1 . . . . . 161 TYR C . 27564 1 665 . 1 1 161 161 TYR CA C 13 56.162 0.000 . 1 . . . . . 161 TYR CA . 27564 1 666 . 1 1 161 161 TYR CB C 13 41.598 0.005 . 1 . . . . . 161 TYR CB . 27564 1 667 . 1 1 161 161 TYR N N 15 112.478 0.043 . 1 . . . . . 161 TYR N . 27564 1 668 . 1 1 162 162 GLN H H 1 7.620 0.005 . 1 . . . . . 162 GLN H . 27564 1 669 . 1 1 162 162 GLN C C 13 174.979 0.007 . 1 . . . . . 162 GLN C . 27564 1 670 . 1 1 162 162 GLN CA C 13 57.715 0.000 . 1 . . . . . 162 GLN CA . 27564 1 671 . 1 1 162 162 GLN CB C 13 25.778 0.001 . 1 . . . . . 162 GLN CB . 27564 1 672 . 1 1 162 162 GLN N N 15 114.280 0.051 . 1 . . . . . 162 GLN N . 27564 1 673 . 1 1 163 163 ILE H H 1 6.140 0.004 . 1 . . . . . 163 ILE H . 27564 1 674 . 1 1 163 163 ILE C C 13 172.258 0.006 . 1 . . . . . 163 ILE C . 27564 1 675 . 1 1 163 163 ILE CA C 13 60.068 0.001 . 1 . . . . . 163 ILE CA . 27564 1 676 . 1 1 163 163 ILE CB C 13 41.772 0.001 . 1 . . . . . 163 ILE CB . 27564 1 677 . 1 1 163 163 ILE N N 15 115.731 0.033 . 1 . . . . . 163 ILE N . 27564 1 678 . 1 1 164 164 LEU H H 1 8.993 0.007 . 1 . . . . . 164 LEU H . 27564 1 679 . 1 1 164 164 LEU C C 13 175.395 0.000 . 1 . . . . . 164 LEU C . 27564 1 680 . 1 1 164 164 LEU CA C 13 52.641 0.007 . 1 . . . . . 164 LEU CA . 27564 1 681 . 1 1 164 164 LEU CB C 13 46.679 0.032 . 1 . . . . . 164 LEU CB . 27564 1 682 . 1 1 164 164 LEU N N 15 127.526 0.046 . 1 . . . . . 164 LEU N . 27564 1 683 . 1 1 165 165 ALA H H 1 10.082 0.002 . 1 . . . . . 165 ALA H . 27564 1 684 . 1 1 165 165 ALA C C 13 176.931 0.000 . 1 . . . . . 165 ALA C . 27564 1 685 . 1 1 165 165 ALA CA C 13 51.051 0.001 . 1 . . . . . 165 ALA CA . 27564 1 686 . 1 1 165 165 ALA CB C 13 16.591 0.023 . 1 . . . . . 165 ALA CB . 27564 1 687 . 1 1 165 165 ALA N N 15 131.596 0.041 . 1 . . . . . 165 ALA N . 27564 1 688 . 1 1 166 166 GLY H H 1 8.698 0.005 . 1 . . . . . 166 GLY H . 27564 1 689 . 1 1 166 166 GLY CA C 13 45.742 0.000 . 1 . . . . . 166 GLY CA . 27564 1 690 . 1 1 166 166 GLY N N 15 113.751 0.062 . 1 . . . . . 166 GLY N . 27564 1 691 . 1 1 167 167 GLY H H 1 8.494 0.004 . 1 . . . . . 167 GLY H . 27564 1 692 . 1 1 167 167 GLY C C 13 176.686 0.000 . 1 . . . . . 167 GLY C . 27564 1 693 . 1 1 167 167 GLY CA C 13 45.502 0.019 . 1 . . . . . 167 GLY CA . 27564 1 694 . 1 1 167 167 GLY N N 15 108.085 0.059 . 1 . . . . . 167 GLY N . 27564 1 695 . 1 1 168 168 CYS H H 1 7.939 0.005 . 1 . . . . . 168 CYS H . 27564 1 696 . 1 1 168 168 CYS C C 13 174.211 0.033 . 1 . . . . . 168 CYS C . 27564 1 697 . 1 1 168 168 CYS CA C 13 61.571 0.000 . 1 . . . . . 168 CYS CA . 27564 1 698 . 1 1 168 168 CYS CB C 13 27.323 0.004 . 1 . . . . . 168 CYS CB . 27564 1 699 . 1 1 168 168 CYS N N 15 125.004 0.011 . 1 . . . . . 168 CYS N . 27564 1 700 . 1 1 169 169 LEU H H 1 6.655 0.003 . 1 . . . . . 169 LEU H . 27564 1 701 . 1 1 169 169 LEU C C 13 174.273 0.000 . 1 . . . . . 169 LEU C . 27564 1 702 . 1 1 169 169 LEU CA C 13 56.275 0.000 . 1 . . . . . 169 LEU CA . 27564 1 703 . 1 1 169 169 LEU CB C 13 44.124 0.001 . 1 . . . . . 169 LEU CB . 27564 1 704 . 1 1 169 169 LEU N N 15 116.122 0.045 . 1 . . . . . 169 LEU N . 27564 1 705 . 1 1 170 170 VAL H H 1 7.502 0.004 . 1 . . . . . 170 VAL H . 27564 1 706 . 1 1 170 170 VAL C C 13 174.404 0.001 . 1 . . . . . 170 VAL C . 27564 1 707 . 1 1 170 170 VAL CA C 13 61.107 0.000 . 1 . . . . . 170 VAL CA . 27564 1 708 . 1 1 170 170 VAL CB C 13 33.926 0.002 . 1 . . . . . 170 VAL CB . 27564 1 709 . 1 1 170 170 VAL N N 15 114.445 0.041 . 1 . . . . . 170 VAL N . 27564 1 710 . 1 1 171 171 LYS H H 1 8.312 0.003 . 1 . . . . . 171 LYS H . 27564 1 711 . 1 1 171 171 LYS C C 13 174.628 0.000 . 1 . . . . . 171 LYS C . 27564 1 712 . 1 1 171 171 LYS CA C 13 52.258 0.000 . 1 . . . . . 171 LYS CA . 27564 1 713 . 1 1 171 171 LYS CB C 13 30.400 0.002 . 1 . . . . . 171 LYS CB . 27564 1 714 . 1 1 171 171 LYS N N 15 124.924 0.026 . 1 . . . . . 171 LYS N . 27564 1 715 . 1 1 172 172 SER H H 1 8.265 0.008 . 1 . . . . . 172 SER H . 27564 1 716 . 1 1 172 172 SER C C 13 175.573 0.000 . 1 . . . . . 172 SER C . 27564 1 717 . 1 1 172 172 SER CA C 13 57.718 0.001 . 1 . . . . . 172 SER CA . 27564 1 718 . 1 1 172 172 SER CB C 13 64.070 0.000 . 1 . . . . . 172 SER CB . 27564 1 719 . 1 1 172 172 SER N N 15 111.996 0.011 . 1 . . . . . 172 SER N . 27564 1 720 . 1 1 173 173 ALA H H 1 8.849 0.003 . 1 . . . . . 173 ALA H . 27564 1 721 . 1 1 173 173 ALA C C 13 174.766 0.000 . 1 . . . . . 173 ALA C . 27564 1 722 . 1 1 173 173 ALA CA C 13 54.953 0.000 . 1 . . . . . 173 ALA CA . 27564 1 723 . 1 1 173 173 ALA CB C 13 18.007 0.000 . 1 . . . . . 173 ALA CB . 27564 1 724 . 1 1 173 173 ALA N N 15 123.937 0.021 . 1 . . . . . 173 ALA N . 27564 1 725 . 1 1 175 175 SER H H 1 7.789 0.006 . 1 . . . . . 175 SER H . 27564 1 726 . 1 1 175 175 SER CA C 13 60.278 0.004 . 1 . . . . . 175 SER CA . 27564 1 727 . 1 1 175 175 SER CB C 13 63.209 0.004 . 1 . . . . . 175 SER CB . 27564 1 728 . 1 1 175 175 SER N N 15 119.539 0.038 . 1 . . . . . 175 SER N . 27564 1 729 . 1 1 176 176 LYS H H 1 8.051 0.004 . 1 . . . . . 176 LYS H . 27564 1 730 . 1 1 176 176 LYS CA C 13 55.194 0.002 . 1 . . . . . 176 LYS CA . 27564 1 731 . 1 1 176 176 LYS CB C 13 33.049 0.000 . 1 . . . . . 176 LYS CB . 27564 1 732 . 1 1 176 176 LYS N N 15 120.599 0.049 . 1 . . . . . 176 LYS N . 27564 1 733 . 1 1 177 177 ASP H H 1 7.804 0.003 . 1 . . . . . 177 ASP H . 27564 1 734 . 1 1 177 177 ASP C C 13 174.872 0.001 . 1 . . . . . 177 ASP C . 27564 1 735 . 1 1 177 177 ASP CA C 13 52.717 0.006 . 1 . . . . . 177 ASP CA . 27564 1 736 . 1 1 177 177 ASP CB C 13 43.079 0.000 . 1 . . . . . 177 ASP CB . 27564 1 737 . 1 1 177 177 ASP N N 15 116.494 0.042 . 1 . . . . . 177 ASP N . 27564 1 738 . 1 1 178 178 LEU H H 1 8.350 0.004 . 1 . . . . . 178 LEU H . 27564 1 739 . 1 1 178 178 LEU C C 13 178.459 0.000 . 1 . . . . . 178 LEU C . 27564 1 740 . 1 1 178 178 LEU N N 15 115.722 0.017 . 1 . . . . . 178 LEU N . 27564 1 741 . 1 1 179 179 GLY H H 1 8.857 0.002 . 1 . . . . . 179 GLY H . 27564 1 742 . 1 1 179 179 GLY C C 13 173.527 0.000 . 1 . . . . . 179 GLY C . 27564 1 743 . 1 1 179 179 GLY CA C 13 45.357 0.000 . 1 . . . . . 179 GLY CA . 27564 1 744 . 1 1 179 179 GLY N N 15 112.153 0.007 . 1 . . . . . 179 GLY N . 27564 1 745 . 1 1 181 181 VAL H H 1 8.740 0.003 . 1 . . . . . 181 VAL H . 27564 1 746 . 1 1 181 181 VAL C C 13 177.177 0.001 . 1 . . . . . 181 VAL C . 27564 1 747 . 1 1 181 181 VAL CA C 13 60.528 0.000 . 1 . . . . . 181 VAL CA . 27564 1 748 . 1 1 181 181 VAL CB C 13 31.593 0.001 . 1 . . . . . 181 VAL CB . 27564 1 749 . 1 1 181 181 VAL N N 15 121.734 0.039 . 1 . . . . . 181 VAL N . 27564 1 750 . 1 1 182 182 ALA H H 1 8.172 0.003 . 1 . . . . . 182 ALA H . 27564 1 751 . 1 1 182 182 ALA C C 13 178.313 0.000 . 1 . . . . . 182 ALA C . 27564 1 752 . 1 1 182 182 ALA CA C 13 55.886 0.000 . 1 . . . . . 182 ALA CA . 27564 1 753 . 1 1 182 182 ALA CB C 13 18.755 0.003 . 1 . . . . . 182 ALA CB . 27564 1 754 . 1 1 182 182 ALA N N 15 126.604 0.038 . 1 . . . . . 182 ALA N . 27564 1 755 . 1 1 183 183 ASP H H 1 7.749 0.004 . 1 . . . . . 183 ASP H . 27564 1 756 . 1 1 183 183 ASP C C 13 173.992 0.000 . 1 . . . . . 183 ASP C . 27564 1 757 . 1 1 183 183 ASP CA C 13 52.880 0.059 . 1 . . . . . 183 ASP CA . 27564 1 758 . 1 1 183 183 ASP CB C 13 42.050 0.003 . 1 . . . . . 183 ASP CB . 27564 1 759 . 1 1 183 183 ASP N N 15 113.645 0.047 . 1 . . . . . 183 ASP N . 27564 1 760 . 1 1 184 184 ALA H H 1 6.905 0.004 . 1 . . . . . 184 ALA H . 27564 1 761 . 1 1 184 184 ALA C C 13 177.383 0.000 . 1 . . . . . 184 ALA C . 27564 1 762 . 1 1 184 184 ALA CA C 13 51.401 0.079 . 1 . . . . . 184 ALA CA . 27564 1 763 . 1 1 184 184 ALA CB C 13 22.329 0.001 . 1 . . . . . 184 ALA CB . 27564 1 764 . 1 1 184 184 ALA N N 15 119.802 0.038 . 1 . . . . . 184 ALA N . 27564 1 765 . 1 1 185 185 TYR H H 1 8.846 0.005 . 1 . . . . . 185 TYR H . 27564 1 766 . 1 1 185 185 TYR C C 13 177.617 0.000 . 1 . . . . . 185 TYR C . 27564 1 767 . 1 1 185 185 TYR CA C 13 56.687 0.000 . 1 . . . . . 185 TYR CA . 27564 1 768 . 1 1 185 185 TYR CB C 13 38.439 0.049 . 1 . . . . . 185 TYR CB . 27564 1 769 . 1 1 185 185 TYR N N 15 121.409 0.032 . 1 . . . . . 185 TYR N . 27564 1 770 . 1 1 186 186 VAL H H 1 8.623 0.004 . 1 . . . . . 186 VAL H . 27564 1 771 . 1 1 186 186 VAL C C 13 177.374 0.000 . 1 . . . . . 186 VAL C . 27564 1 772 . 1 1 186 186 VAL CA C 13 67.211 0.000 . 1 . . . . . 186 VAL CA . 27564 1 773 . 1 1 186 186 VAL CB C 13 31.892 0.002 . 1 . . . . . 186 VAL CB . 27564 1 774 . 1 1 186 186 VAL N N 15 119.284 0.055 . 1 . . . . . 186 VAL N . 27564 1 775 . 1 1 187 187 ASN H H 1 8.839 0.004 . 1 . . . . . 187 ASN H . 27564 1 776 . 1 1 187 187 ASN C C 13 176.572 0.000 . 1 . . . . . 187 ASN C . 27564 1 777 . 1 1 187 187 ASN CA C 13 55.727 0.001 . 1 . . . . . 187 ASN CA . 27564 1 778 . 1 1 187 187 ASN CB C 13 38.022 0.000 . 1 . . . . . 187 ASN CB . 27564 1 779 . 1 1 187 187 ASN N N 15 117.059 0.036 . 1 . . . . . 187 ASN N . 27564 1 780 . 1 1 188 188 GLU H H 1 7.855 0.004 . 1 . . . . . 188 GLU H . 27564 1 781 . 1 1 188 188 GLU C C 13 176.314 0.001 . 1 . . . . . 188 GLU C . 27564 1 782 . 1 1 188 188 GLU CA C 13 58.050 0.001 . 1 . . . . . 188 GLU CA . 27564 1 783 . 1 1 188 188 GLU CB C 13 31.113 0.000 . 1 . . . . . 188 GLU CB . 27564 1 784 . 1 1 188 188 GLU N N 15 119.509 0.042 . 1 . . . . . 188 GLU N . 27564 1 785 . 1 1 189 189 TRP H H 1 7.921 0.003 . 1 . . . . . 189 TRP H . 27564 1 786 . 1 1 189 189 TRP C C 13 178.718 0.001 . 1 . . . . . 189 TRP C . 27564 1 787 . 1 1 189 189 TRP CA C 13 59.363 0.000 . 1 . . . . . 189 TRP CA . 27564 1 788 . 1 1 189 189 TRP CB C 13 30.793 0.000 . 1 . . . . . 189 TRP CB . 27564 1 789 . 1 1 189 189 TRP N N 15 121.997 0.042 . 1 . . . . . 189 TRP N . 27564 1 790 . 1 1 190 190 SER H H 1 8.439 0.005 . 1 . . . . . 190 SER H . 27564 1 791 . 1 1 190 190 SER C C 13 176.000 0.000 . 1 . . . . . 190 SER C . 27564 1 792 . 1 1 190 190 SER CA C 13 62.327 0.000 . 1 . . . . . 190 SER CA . 27564 1 793 . 1 1 190 190 SER N N 15 113.141 0.036 . 1 . . . . . 190 SER N . 27564 1 794 . 1 1 191 191 THR H H 1 7.534 0.006 . 1 . . . . . 191 THR H . 27564 1 795 . 1 1 191 191 THR C C 13 176.181 0.000 . 1 . . . . . 191 THR C . 27564 1 796 . 1 1 191 191 THR CA C 13 66.282 0.002 . 1 . . . . . 191 THR CA . 27564 1 797 . 1 1 191 191 THR CB C 13 68.391 0.000 . 1 . . . . . 191 THR CB . 27564 1 798 . 1 1 191 191 THR N N 15 120.459 0.035 . 1 . . . . . 191 THR N . 27564 1 799 . 1 1 192 192 SER H H 1 8.412 0.003 . 1 . . . . . 192 SER H . 27564 1 800 . 1 1 192 192 SER C C 13 176.405 0.000 . 1 . . . . . 192 SER C . 27564 1 801 . 1 1 192 192 SER CA C 13 62.119 0.001 . 1 . . . . . 192 SER CA . 27564 1 802 . 1 1 192 192 SER N N 15 119.953 0.052 . 1 . . . . . 192 SER N . 27564 1 803 . 1 1 193 193 ILE H H 1 8.162 0.005 . 1 . . . . . 193 ILE H . 27564 1 804 . 1 1 193 193 ILE C C 13 178.481 0.000 . 1 . . . . . 193 ILE C . 27564 1 805 . 1 1 193 193 ILE CA C 13 64.236 0.002 . 1 . . . . . 193 ILE CA . 27564 1 806 . 1 1 193 193 ILE CB C 13 35.712 0.003 . 1 . . . . . 193 ILE CB . 27564 1 807 . 1 1 193 193 ILE N N 15 120.824 0.076 . 1 . . . . . 193 ILE N . 27564 1 808 . 1 1 194 194 GLU H H 1 8.568 0.005 . 1 . . . . . 194 GLU H . 27564 1 809 . 1 1 194 194 GLU C C 13 179.099 0.002 . 1 . . . . . 194 GLU C . 27564 1 810 . 1 1 194 194 GLU CA C 13 60.479 0.002 . 1 . . . . . 194 GLU CA . 27564 1 811 . 1 1 194 194 GLU CB C 13 29.087 0.009 . 1 . . . . . 194 GLU CB . 27564 1 812 . 1 1 194 194 GLU N N 15 121.645 0.030 . 1 . . . . . 194 GLU N . 27564 1 813 . 1 1 195 195 ASN H H 1 8.623 0.003 . 1 . . . . . 195 ASN H . 27564 1 814 . 1 1 195 195 ASN C C 13 178.749 0.000 . 1 . . . . . 195 ASN C . 27564 1 815 . 1 1 195 195 ASN CA C 13 55.671 0.001 . 1 . . . . . 195 ASN CA . 27564 1 816 . 1 1 195 195 ASN CB C 13 37.396 0.003 . 1 . . . . . 195 ASN CB . 27564 1 817 . 1 1 195 195 ASN N N 15 118.036 0.035 . 1 . . . . . 195 ASN N . 27564 1 818 . 1 1 196 196 VAL H H 1 7.694 0.005 . 1 . . . . . 196 VAL H . 27564 1 819 . 1 1 196 196 VAL C C 13 176.321 0.000 . 1 . . . . . 196 VAL C . 27564 1 820 . 1 1 196 196 VAL CA C 13 67.399 0.001 . 1 . . . . . 196 VAL CA . 27564 1 821 . 1 1 196 196 VAL CB C 13 31.476 0.000 . 1 . . . . . 196 VAL CB . 27564 1 822 . 1 1 196 196 VAL N N 15 121.837 0.052 . 1 . . . . . 196 VAL N . 27564 1 823 . 1 1 197 197 LEU H H 1 8.083 0.004 . 1 . . . . . 197 LEU H . 27564 1 824 . 1 1 197 197 LEU C C 13 178.948 0.000 . 1 . . . . . 197 LEU C . 27564 1 825 . 1 1 197 197 LEU CA C 13 57.575 0.000 . 1 . . . . . 197 LEU CA . 27564 1 826 . 1 1 197 197 LEU CB C 13 42.098 0.058 . 1 . . . . . 197 LEU CB . 27564 1 827 . 1 1 197 197 LEU N N 15 118.793 0.049 . 1 . . . . . 197 LEU N . 27564 1 828 . 1 1 198 198 LYS H H 1 8.103 0.003 . 1 . . . . . 198 LYS H . 27564 1 829 . 1 1 198 198 LYS C C 13 177.332 0.002 . 1 . . . . . 198 LYS C . 27564 1 830 . 1 1 198 198 LYS CA C 13 58.038 0.000 . 1 . . . . . 198 LYS CA . 27564 1 831 . 1 1 198 198 LYS CB C 13 33.029 0.002 . 1 . . . . . 198 LYS CB . 27564 1 832 . 1 1 198 198 LYS N N 15 115.460 0.017 . 1 . . . . . 198 LYS N . 27564 1 833 . 1 1 199 199 ARG H H 1 7.116 0.005 . 1 . . . . . 199 ARG H . 27564 1 834 . 1 1 199 199 ARG C C 13 176.240 0.000 . 1 . . . . . 199 ARG C . 27564 1 835 . 1 1 199 199 ARG CA C 13 58.729 0.001 . 1 . . . . . 199 ARG CA . 27564 1 836 . 1 1 199 199 ARG CB C 13 30.176 0.000 . 1 . . . . . 199 ARG CB . 27564 1 837 . 1 1 199 199 ARG N N 15 119.469 0.018 . 1 . . . . . 199 ARG N . 27564 1 838 . 1 1 200 200 TYR H H 1 7.130 0.004 . 1 . . . . . 200 TYR H . 27564 1 839 . 1 1 200 200 TYR C C 13 174.708 0.002 . 1 . . . . . 200 TYR C . 27564 1 840 . 1 1 200 200 TYR CA C 13 54.404 0.000 . 1 . . . . . 200 TYR CA . 27564 1 841 . 1 1 200 200 TYR CB C 13 36.758 0.004 . 1 . . . . . 200 TYR CB . 27564 1 842 . 1 1 200 200 TYR N N 15 117.260 0.035 . 1 . . . . . 200 TYR N . 27564 1 843 . 1 1 201 201 GLY H H 1 7.698 1.057 . 1 . . . . . 201 GLY H . 27564 1 844 . 1 1 201 201 GLY CA C 13 46.419 0.473 . 1 . . . . . 201 GLY CA . 27564 1 845 . 1 1 201 201 GLY N N 15 109.399 2.028 . 1 . . . . . 201 GLY N . 27564 1 846 . 1 1 202 202 ASN H H 1 8.354 0.002 . 1 . . . . . 202 ASN H . 27564 1 847 . 1 1 202 202 ASN C C 13 174.185 0.000 . 1 . . . . . 202 ASN C . 27564 1 848 . 1 1 202 202 ASN CA C 13 52.437 0.000 . 1 . . . . . 202 ASN CA . 27564 1 849 . 1 1 202 202 ASN CB C 13 38.328 0.001 . 1 . . . . . 202 ASN CB . 27564 1 850 . 1 1 202 202 ASN N N 15 119.465 0.035 . 1 . . . . . 202 ASN N . 27564 1 851 . 1 1 203 203 ILE H H 1 7.901 0.009 . 1 . . . . . 203 ILE H . 27564 1 852 . 1 1 203 203 ILE C C 13 175.607 0.000 . 1 . . . . . 203 ILE C . 27564 1 853 . 1 1 203 203 ILE CA C 13 63.265 0.000 . 1 . . . . . 203 ILE CA . 27564 1 854 . 1 1 203 203 ILE CB C 13 41.606 0.001 . 1 . . . . . 203 ILE CB . 27564 1 855 . 1 1 203 203 ILE N N 15 120.247 0.030 . 1 . . . . . 203 ILE N . 27564 1 856 . 1 1 204 204 ASN H H 1 9.083 0.002 . 1 . . . . . 204 ASN H . 27564 1 857 . 1 1 204 204 ASN C C 13 174.101 0.000 . 1 . . . . . 204 ASN C . 27564 1 858 . 1 1 204 204 ASN CA C 13 54.776 0.000 . 1 . . . . . 204 ASN CA . 27564 1 859 . 1 1 204 204 ASN CB C 13 40.062 0.001 . 1 . . . . . 204 ASN CB . 27564 1 860 . 1 1 204 204 ASN N N 15 126.025 0.015 . 1 . . . . . 204 ASN N . 27564 1 861 . 1 1 205 205 LEU H H 1 7.228 0.002 . 1 . . . . . 205 LEU H . 27564 1 862 . 1 1 205 205 LEU C C 13 174.819 0.000 . 1 . . . . . 205 LEU C . 27564 1 863 . 1 1 205 205 LEU CA C 13 53.963 0.000 . 1 . . . . . 205 LEU CA . 27564 1 864 . 1 1 205 205 LEU CB C 13 47.336 0.001 . 1 . . . . . 205 LEU CB . 27564 1 865 . 1 1 205 205 LEU N N 15 116.624 0.016 . 1 . . . . . 205 LEU N . 27564 1 866 . 1 1 206 206 VAL H H 1 8.969 0.005 . 1 . . . . . 206 VAL H . 27564 1 867 . 1 1 206 206 VAL C C 13 173.580 0.000 . 1 . . . . . 206 VAL C . 27564 1 868 . 1 1 206 206 VAL CA C 13 60.264 0.000 . 1 . . . . . 206 VAL CA . 27564 1 869 . 1 1 206 206 VAL CB C 13 34.426 0.001 . 1 . . . . . 206 VAL CB . 27564 1 870 . 1 1 206 206 VAL N N 15 121.643 0.046 . 1 . . . . . 206 VAL N . 27564 1 871 . 1 1 207 207 VAL H H 1 8.955 0.005 . 1 . . . . . 207 VAL H . 27564 1 872 . 1 1 207 207 VAL C C 13 174.734 0.000 . 1 . . . . . 207 VAL C . 27564 1 873 . 1 1 207 207 VAL CA C 13 58.142 0.000 . 1 . . . . . 207 VAL CA . 27564 1 874 . 1 1 207 207 VAL CB C 13 33.729 0.000 . 1 . . . . . 207 VAL CB . 27564 1 875 . 1 1 207 207 VAL N N 15 127.034 0.032 . 1 . . . . . 207 VAL N . 27564 1 876 . 1 1 209 209 GLY H H 1 7.205 0.004 . 1 . . . . . 209 GLY H . 27564 1 877 . 1 1 209 209 GLY C C 13 172.421 0.000 . 1 . . . . . 209 GLY C . 27564 1 878 . 1 1 209 209 GLY CA C 13 47.399 0.033 . 1 . . . . . 209 GLY CA . 27564 1 879 . 1 1 209 209 GLY N N 15 108.217 0.025 . 1 . . . . . 209 GLY N . 27564 1 880 . 1 1 210 210 HIS H H 1 7.675 0.005 . 1 . . . . . 210 HIS H . 27564 1 881 . 1 1 210 210 HIS C C 13 174.624 0.000 . 1 . . . . . 210 HIS C . 27564 1 882 . 1 1 210 210 HIS CA C 13 55.160 0.071 . 1 . . . . . 210 HIS CA . 27564 1 883 . 1 1 210 210 HIS CB C 13 30.829 0.000 . 1 . . . . . 210 HIS CB . 27564 1 884 . 1 1 210 210 HIS N N 15 115.079 0.058 . 1 . . . . . 210 HIS N . 27564 1 885 . 1 1 211 211 GLY H H 1 9.289 0.004 . 1 . . . . . 211 GLY H . 27564 1 886 . 1 1 211 211 GLY C C 13 173.805 0.004 . 1 . . . . . 211 GLY C . 27564 1 887 . 1 1 211 211 GLY CA C 13 43.988 0.002 . 1 . . . . . 211 GLY CA . 27564 1 888 . 1 1 211 211 GLY N N 15 112.320 0.042 . 1 . . . . . 211 GLY N . 27564 1 889 . 1 1 212 212 GLU H H 1 8.252 0.003 . 1 . . . . . 212 GLU H . 27564 1 890 . 1 1 212 212 GLU C C 13 176.919 0.005 . 1 . . . . . 212 GLU C . 27564 1 891 . 1 1 212 212 GLU CA C 13 57.258 0.000 . 1 . . . . . 212 GLU CA . 27564 1 892 . 1 1 212 212 GLU CB C 13 30.217 0.000 . 1 . . . . . 212 GLU CB . 27564 1 893 . 1 1 212 212 GLU N N 15 117.523 0.051 . 1 . . . . . 212 GLU N . 27564 1 894 . 1 1 213 213 VAL H H 1 8.266 0.003 . 1 . . . . . 213 VAL H . 27564 1 895 . 1 1 213 213 VAL C C 13 175.884 0.002 . 1 . . . . . 213 VAL C . 27564 1 896 . 1 1 213 213 VAL CA C 13 63.853 0.000 . 1 . . . . . 213 VAL CA . 27564 1 897 . 1 1 213 213 VAL CB C 13 32.399 0.001 . 1 . . . . . 213 VAL CB . 27564 1 898 . 1 1 213 213 VAL N N 15 119.843 0.006 . 1 . . . . . 213 VAL N . 27564 1 899 . 1 1 214 214 GLY H H 1 8.354 0.005 . 1 . . . . . 214 GLY H . 27564 1 900 . 1 1 214 214 GLY C C 13 171.838 0.000 . 1 . . . . . 214 GLY C . 27564 1 901 . 1 1 214 214 GLY CA C 13 45.712 0.001 . 1 . . . . . 214 GLY CA . 27564 1 902 . 1 1 214 214 GLY N N 15 114.112 0.020 . 1 . . . . . 214 GLY N . 27564 1 903 . 1 1 215 215 ASP H H 1 8.152 0.002 . 1 . . . . . 215 ASP H . 27564 1 904 . 1 1 215 215 ASP C C 13 176.329 0.000 . 1 . . . . . 215 ASP C . 27564 1 905 . 1 1 215 215 ASP CA C 13 52.437 0.000 . 1 . . . . . 215 ASP CA . 27564 1 906 . 1 1 215 215 ASP CB C 13 41.997 0.001 . 1 . . . . . 215 ASP CB . 27564 1 907 . 1 1 215 215 ASP N N 15 124.392 0.024 . 1 . . . . . 215 ASP N . 27564 1 908 . 1 1 216 216 ARG H H 1 8.522 0.004 . 1 . . . . . 216 ARG H . 27564 1 909 . 1 1 216 216 ARG C C 13 177.269 0.006 . 1 . . . . . 216 ARG C . 27564 1 910 . 1 1 216 216 ARG CA C 13 59.778 0.000 . 1 . . . . . 216 ARG CA . 27564 1 911 . 1 1 216 216 ARG CB C 13 30.578 0.001 . 1 . . . . . 216 ARG CB . 27564 1 912 . 1 1 216 216 ARG N N 15 117.803 0.032 . 1 . . . . . 216 ARG N . 27564 1 913 . 1 1 217 217 GLY H H 1 9.203 0.006 . 1 . . . . . 217 GLY H . 27564 1 914 . 1 1 217 217 GLY C C 13 176.791 0.030 . 1 . . . . . 217 GLY C . 27564 1 915 . 1 1 217 217 GLY CA C 13 47.120 0.003 . 1 . . . . . 217 GLY CA . 27564 1 916 . 1 1 217 217 GLY N N 15 107.515 0.012 . 1 . . . . . 217 GLY N . 27564 1 917 . 1 1 218 218 LEU H H 1 8.542 0.005 . 1 . . . . . 218 LEU H . 27564 1 918 . 1 1 218 218 LEU C C 13 181.114 0.003 . 1 . . . . . 218 LEU C . 27564 1 919 . 1 1 218 218 LEU CA C 13 59.072 0.000 . 1 . . . . . 218 LEU CA . 27564 1 920 . 1 1 218 218 LEU CB C 13 41.491 0.002 . 1 . . . . . 218 LEU CB . 27564 1 921 . 1 1 218 218 LEU N N 15 121.239 0.026 . 1 . . . . . 218 LEU N . 27564 1 922 . 1 1 219 219 LEU H H 1 8.031 0.004 . 1 . . . . . 219 LEU H . 27564 1 923 . 1 1 219 219 LEU C C 13 177.418 0.002 . 1 . . . . . 219 LEU C . 27564 1 924 . 1 1 219 219 LEU CA C 13 59.572 0.000 . 1 . . . . . 219 LEU CA . 27564 1 925 . 1 1 219 219 LEU CB C 13 40.451 0.002 . 1 . . . . . 219 LEU CB . 27564 1 926 . 1 1 219 219 LEU N N 15 120.579 0.001 . 1 . . . . . 219 LEU N . 27564 1 927 . 1 1 220 220 LEU H H 1 6.805 0.003 . 1 . . . . . 220 LEU H . 27564 1 928 . 1 1 220 220 LEU C C 13 179.253 0.000 . 1 . . . . . 220 LEU C . 27564 1 929 . 1 1 220 220 LEU CA C 13 57.932 0.009 . 1 . . . . . 220 LEU CA . 27564 1 930 . 1 1 220 220 LEU CB C 13 40.378 0.007 . 1 . . . . . 220 LEU CB . 27564 1 931 . 1 1 220 220 LEU N N 15 118.590 0.012 . 1 . . . . . 220 LEU N . 27564 1 932 . 1 1 221 221 HIS H H 1 8.831 0.004 . 1 . . . . . 221 HIS H . 27564 1 933 . 1 1 221 221 HIS C C 13 176.492 0.000 . 1 . . . . . 221 HIS C . 27564 1 934 . 1 1 221 221 HIS CA C 13 58.786 0.001 . 1 . . . . . 221 HIS CA . 27564 1 935 . 1 1 221 221 HIS CB C 13 29.931 0.000 . 1 . . . . . 221 HIS CB . 27564 1 936 . 1 1 221 221 HIS N N 15 119.650 0.051 . 1 . . . . . 221 HIS N . 27564 1 937 . 1 1 222 222 THR H H 1 7.610 0.004 . 1 . . . . . 222 THR H . 27564 1 938 . 1 1 222 222 THR C C 13 175.050 0.000 . 1 . . . . . 222 THR C . 27564 1 939 . 1 1 222 222 THR N N 15 114.406 0.003 . 1 . . . . . 222 THR N . 27564 1 940 . 1 1 223 223 LEU H H 1 7.388 0.003 . 1 . . . . . 223 LEU H . 27564 1 941 . 1 1 223 223 LEU C C 13 179.749 0.001 . 1 . . . . . 223 LEU C . 27564 1 942 . 1 1 223 223 LEU CA C 13 58.391 0.001 . 1 . . . . . 223 LEU CA . 27564 1 943 . 1 1 223 223 LEU CB C 13 41.645 0.001 . 1 . . . . . 223 LEU CB . 27564 1 944 . 1 1 223 223 LEU N N 15 118.028 0.051 . 1 . . . . . 223 LEU N . 27564 1 945 . 1 1 224 224 ASP H H 1 7.652 0.004 . 1 . . . . . 224 ASP H . 27564 1 946 . 1 1 224 224 ASP C C 13 178.739 0.000 . 1 . . . . . 224 ASP C . 27564 1 947 . 1 1 224 224 ASP CA C 13 57.382 0.000 . 1 . . . . . 224 ASP CA . 27564 1 948 . 1 1 224 224 ASP CB C 13 40.108 0.000 . 1 . . . . . 224 ASP CB . 27564 1 949 . 1 1 224 224 ASP N N 15 120.045 0.041 . 1 . . . . . 224 ASP N . 27564 1 950 . 1 1 225 225 LEU H H 1 7.373 0.003 . 1 . . . . . 225 LEU H . 27564 1 951 . 1 1 225 225 LEU C C 13 177.751 0.000 . 1 . . . . . 225 LEU C . 27564 1 952 . 1 1 225 225 LEU CA C 13 56.127 0.000 . 1 . . . . . 225 LEU CA . 27564 1 953 . 1 1 225 225 LEU CB C 13 42.235 0.002 . 1 . . . . . 225 LEU CB . 27564 1 954 . 1 1 225 225 LEU N N 15 118.629 0.015 . 1 . . . . . 225 LEU N . 27564 1 955 . 1 1 226 226 LEU H H 1 7.046 0.004 . 1 . . . . . 226 LEU H . 27564 1 956 . 1 1 226 226 LEU C C 13 176.144 0.005 . 1 . . . . . 226 LEU C . 27564 1 957 . 1 1 226 226 LEU CA C 13 55.318 0.001 . 1 . . . . . 226 LEU CA . 27564 1 958 . 1 1 226 226 LEU CB C 13 43.757 0.001 . 1 . . . . . 226 LEU CB . 27564 1 959 . 1 1 226 226 LEU N N 15 119.177 0.024 . 1 . . . . . 226 LEU N . 27564 1 960 . 1 1 227 227 LYS H H 1 7.037 0.002 . 1 . . . . . 227 LYS H . 27564 1 961 . 1 1 227 227 LYS C C 13 181.423 0.000 . 1 . . . . . 227 LYS C . 27564 1 962 . 1 1 227 227 LYS CA C 13 58.488 0.000 . 1 . . . . . 227 LYS CA . 27564 1 963 . 1 1 227 227 LYS CB C 13 33.571 0.000 . 1 . . . . . 227 LYS CB . 27564 1 964 . 1 1 227 227 LYS N N 15 125.508 0.046 . 1 . . . . . 227 LYS N . 27564 1 stop_ save_