data_51702 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51702 _Entry.Title ; BlaC D179N ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-11-23 _Entry.Accession_date 2022-11-23 _Entry.Last_release_date 2022-11-23 _Entry.Original_release_date 2022-11-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignement of backbone amides of BlaC D179N' _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 Ilona 'van Alen' . . . 0000-0002-0298-7510 51702 2 Marcellus Ubbink . . . 0000-0002-2615-6914 51702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 51702 '15N chemical shifts' 245 51702 '1H chemical shifts' 243 51702 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 3 . . 2023-10-28 2022-11-23 update BMRB 'update entry citation.' 51702 2 . . 2023-07-18 2022-11-23 update author 'update entry citation, etc.' 51702 1 . . 2023-06-23 2022-11-23 original author 'original release' 51702 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27067 'Wild-type data' 51702 BMRB 27888 'Wild-type data' 51702 BMRB 50563 'BlaC G132S' 51702 BMRB 50564 'BlaC G269S' 51702 BMRB 50565 'BlaC A55E' 51702 BMRB 50566 'BlaC D172N' 51702 PDB 8BTU 'corresponding crystal structure' 51702 REF 10.1002/prot.20449 'CcpNMR Analysis' 51702 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51702 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37335937 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Asp179 in the class A beta-lactamase from Mycobacterium tuberculosis is a conserved yet not essential residue due to epistasis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 290 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 4933 _Citation.Page_last 4949 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ilona 'van Alen' . . . . 51702 1 2 Aleksandra Chikunova . . . . 51702 1 3 Danny 'van Zanten' . B. . . 51702 1 4 Amber 'de Block' . A. . . 51702 1 5 Monika Timmer . . . . 51702 1 6 Steffen Brunle . . . . 51702 1 7 Marcellus Ubbink . . . . 51702 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'b-lactamase, protein evolution, crystal structure, enzyme' 51702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51702 _Assembly.ID 1 _Assembly.Name 'BlaC D179N' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 28474 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'BlaC D179N' 1 $entity_1 . . yes native no no . . . 51702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGGDLADRFAELERRYDARL GVYVPATGTTAAIEYRADER FAFCSTFKAPLVAAVLHQNP LTHLDKLITYTSDDIRSISP VAQQHVQTGMTIGQLCDAAI RYSDGTAANLLLADLGGPGG GTAAFTGYLRSLGDTVSRLD AEEPELNRDPPGDERNTTTP HAIALVLQQLVLGNALPPDK RALLTDWMARNTTGAKRIRA GFPADWKVIDKTGTGDYGRA NDIAVVWSPTGVPYVVAVMS DRAGGGYDAEPREALLAEAA TCVAGVLA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Ambler standardised numbering for class A beta-lactamases' _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 268 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state unknown _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation D179N _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 28474 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID beta-lactamase 51702 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 SER . 51702 1 2 0 GLY . 51702 1 3 1 GLY . 51702 1 4 2 ASP . 51702 1 5 3 LEU . 51702 1 6 4 ALA . 51702 1 7 5 ASP . 51702 1 8 6 ARG . 51702 1 9 7 PHE . 51702 1 10 8 ALA . 51702 1 11 9 GLU . 51702 1 12 10 LEU . 51702 1 13 11 GLU . 51702 1 14 12 ARG . 51702 1 15 13 ARG . 51702 1 16 14 TYR . 51702 1 17 15 ASP . 51702 1 18 16 ALA . 51702 1 19 17 ARG . 51702 1 20 18 LEU . 51702 1 21 19 GLY . 51702 1 22 20 VAL . 51702 1 23 21 TYR . 51702 1 24 22 VAL . 51702 1 25 23 PRO . 51702 1 26 24 ALA . 51702 1 27 25 THR . 51702 1 28 26 GLY . 51702 1 29 27 THR . 51702 1 30 28 THR . 51702 1 31 29 ALA . 51702 1 32 30 ALA . 51702 1 33 31 ILE . 51702 1 34 32 GLU . 51702 1 35 33 TYR . 51702 1 36 34 ARG . 51702 1 37 35 ALA . 51702 1 38 36 ASP . 51702 1 39 37 GLU . 51702 1 40 38 ARG . 51702 1 41 39 PHE . 51702 1 42 40 ALA . 51702 1 43 41 PHE . 51702 1 44 42 CYS . 51702 1 45 43 SER . 51702 1 46 44 THR . 51702 1 47 45 PHE . 51702 1 48 46 LYS . 51702 1 49 47 ALA . 51702 1 50 48 PRO . 51702 1 51 49 LEU . 51702 1 52 50 VAL . 51702 1 53 51 ALA . 51702 1 54 52 ALA . 51702 1 55 53 VAL . 51702 1 56 54 LEU . 51702 1 57 55 HIS . 51702 1 58 56 GLN . 51702 1 59 57 ASN . 51702 1 60 58 PRO . 51702 1 61 59 LEU . 51702 1 62 60 THR . 51702 1 63 61 HIS . 51702 1 64 62 LEU . 51702 1 65 63 ASP . 51702 1 66 64 LYS . 51702 1 67 65 LEU . 51702 1 68 66 ILE . 51702 1 69 67 THR . 51702 1 70 68 TYR . 51702 1 71 69 THR . 51702 1 72 70 SER . 51702 1 73 71 ASP . 51702 1 74 72 ASP . 51702 1 75 73 ILE . 51702 1 76 74 ARG . 51702 1 77 75 SER . 51702 1 78 76 ILE . 51702 1 79 77 SER . 51702 1 80 78 PRO . 51702 1 81 79 VAL . 51702 1 82 80 ALA . 51702 1 83 81 GLN . 51702 1 84 82 GLN . 51702 1 85 83 HIS . 51702 1 86 84 VAL . 51702 1 87 85 GLN . 51702 1 88 86 THR . 51702 1 89 87 GLY . 51702 1 90 88 MET . 51702 1 91 89 THR . 51702 1 92 90 ILE . 51702 1 93 91 GLY . 51702 1 94 92 GLN . 51702 1 95 93 LEU . 51702 1 96 94 CYS . 51702 1 97 95 ASP . 51702 1 98 96 ALA . 51702 1 99 97 ALA . 51702 1 100 98 ILE . 51702 1 101 99 ARG . 51702 1 102 100 TYR . 51702 1 103 101 SER . 51702 1 104 102 ASP . 51702 1 105 103 GLY . 51702 1 106 104 THR . 51702 1 107 105 ALA . 51702 1 108 106 ALA . 51702 1 109 107 ASN . 51702 1 110 108 LEU . 51702 1 111 109 LEU . 51702 1 112 110 LEU . 51702 1 113 111 ALA . 51702 1 114 112 ASP . 51702 1 115 113 LEU . 51702 1 116 114 GLY . 51702 1 117 115 GLY . 51702 1 118 116 PRO . 51702 1 119 117 GLY . 51702 1 120 118 GLY . 51702 1 121 119 GLY . 51702 1 122 120 THR . 51702 1 123 121 ALA . 51702 1 124 122 ALA . 51702 1 125 123 PHE . 51702 1 126 124 THR . 51702 1 127 125 GLY . 51702 1 128 126 TYR . 51702 1 129 127 LEU . 51702 1 130 128 ARG . 51702 1 131 129 SER . 51702 1 132 130 LEU . 51702 1 133 131 GLY . 51702 1 134 132 ASP . 51702 1 135 133 THR . 51702 1 136 134 VAL . 51702 1 137 135 SER . 51702 1 138 136 ARG . 51702 1 139 137 LEU . 51702 1 140 138 ASP . 51702 1 141 139 ALA . 51702 1 142 140 GLU . 51702 1 143 141 GLU . 51702 1 144 142 PRO . 51702 1 145 143 GLU . 51702 1 146 144 LEU . 51702 1 147 145 ASN . 51702 1 148 146 ARG . 51702 1 149 147 ASP . 51702 1 150 148 PRO . 51702 1 151 149 PRO . 51702 1 152 150 GLY . 51702 1 153 151 ASP . 51702 1 154 152 GLU . 51702 1 155 153 ARG . 51702 1 156 154 ASN . 51702 1 157 155 THR . 51702 1 158 156 THR . 51702 1 159 157 THR . 51702 1 160 158 PRO . 51702 1 161 159 HIS . 51702 1 162 160 ALA . 51702 1 163 161 ILE . 51702 1 164 162 ALA . 51702 1 165 163 LEU . 51702 1 166 164 VAL . 51702 1 167 165 LEU . 51702 1 168 166 GLN . 51702 1 169 167 GLN . 51702 1 170 168 LEU . 51702 1 171 169 VAL . 51702 1 172 170 LEU . 51702 1 173 171 GLY . 51702 1 174 172 ASN . 51702 1 175 173 ALA . 51702 1 176 174 LEU . 51702 1 177 175 PRO . 51702 1 178 176 PRO . 51702 1 179 177 ASP . 51702 1 180 178 LYS . 51702 1 181 179 ARG . 51702 1 182 180 ALA . 51702 1 183 181 LEU . 51702 1 184 182 LEU . 51702 1 185 183 THR . 51702 1 186 184 ASP . 51702 1 187 185 TRP . 51702 1 188 186 MET . 51702 1 189 187 ALA . 51702 1 190 188 ARG . 51702 1 191 189 ASN . 51702 1 192 190 THR . 51702 1 193 191 THR . 51702 1 194 192 GLY . 51702 1 195 193 ALA . 51702 1 196 194 LYS . 51702 1 197 195 ARG . 51702 1 198 196 ILE . 51702 1 199 197 ARG . 51702 1 200 198 ALA . 51702 1 201 199 GLY . 51702 1 202 200 PHE . 51702 1 203 201 PRO . 51702 1 204 202 ALA . 51702 1 205 203 ASP . 51702 1 206 204 TRP . 51702 1 207 205 LYS . 51702 1 208 206 VAL . 51702 1 209 207 ILE . 51702 1 210 208 ASP . 51702 1 211 209 LYS . 51702 1 212 210 THR . 51702 1 213 211 GLY . 51702 1 214 212 THR . 51702 1 215 213 GLY . 51702 1 216 214 ASP . 51702 1 217 215 TYR . 51702 1 218 216 GLY . 51702 1 219 217 ARG . 51702 1 220 218 ALA . 51702 1 221 219 ASN . 51702 1 222 220 ASP . 51702 1 223 221 ILE . 51702 1 224 222 ALA . 51702 1 225 223 VAL . 51702 1 226 224 VAL . 51702 1 227 225 TRP . 51702 1 228 226 SER . 51702 1 229 227 PRO . 51702 1 230 228 THR . 51702 1 231 229 GLY . 51702 1 232 230 VAL . 51702 1 233 231 PRO . 51702 1 234 232 TYR . 51702 1 235 233 VAL . 51702 1 236 234 VAL . 51702 1 237 235 ALA . 51702 1 238 236 VAL . 51702 1 239 237 MET . 51702 1 240 238 SER . 51702 1 241 239 ASP . 51702 1 242 240 ARG . 51702 1 243 241 ALA . 51702 1 244 242 GLY . 51702 1 245 243 GLY . 51702 1 246 244 GLY . 51702 1 247 245 TYR . 51702 1 248 246 ASP . 51702 1 249 247 ALA . 51702 1 250 248 GLU . 51702 1 251 249 PRO . 51702 1 252 250 ARG . 51702 1 253 251 GLU . 51702 1 254 252 ALA . 51702 1 255 253 LEU . 51702 1 256 254 LEU . 51702 1 257 255 ALA . 51702 1 258 256 GLU . 51702 1 259 257 ALA . 51702 1 260 258 ALA . 51702 1 261 259 THR . 51702 1 262 260 CYS . 51702 1 263 261 VAL . 51702 1 264 262 ALA . 51702 1 265 263 GLY . 51702 1 266 264 VAL . 51702 1 267 265 LEU . 51702 1 268 266 ALA . 51702 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 . SER 1 1 51702 1 . GLY 2 2 51702 1 . GLY 3 3 51702 1 . ASP 4 4 51702 1 . LEU 5 5 51702 1 . ALA 6 6 51702 1 . ASP 7 7 51702 1 . ARG 8 8 51702 1 . PHE 9 9 51702 1 . ALA 10 10 51702 1 . GLU 11 11 51702 1 . LEU 12 12 51702 1 . GLU 13 13 51702 1 . ARG 14 14 51702 1 . ARG 15 15 51702 1 . TYR 16 16 51702 1 . ASP 17 17 51702 1 . ALA 18 18 51702 1 . ARG 19 19 51702 1 . LEU 20 20 51702 1 . GLY 21 21 51702 1 . VAL 22 22 51702 1 . TYR 23 23 51702 1 . VAL 24 24 51702 1 . PRO 25 25 51702 1 . ALA 26 26 51702 1 . THR 27 27 51702 1 . GLY 28 28 51702 1 . THR 29 29 51702 1 . THR 30 30 51702 1 . ALA 31 31 51702 1 . ALA 32 32 51702 1 . ILE 33 33 51702 1 . GLU 34 34 51702 1 . TYR 35 35 51702 1 . ARG 36 36 51702 1 . ALA 37 37 51702 1 . ASP 38 38 51702 1 . GLU 39 39 51702 1 . ARG 40 40 51702 1 . PHE 41 41 51702 1 . ALA 42 42 51702 1 . PHE 43 43 51702 1 . CYS 44 44 51702 1 . SER 45 45 51702 1 . THR 46 46 51702 1 . PHE 47 47 51702 1 . LYS 48 48 51702 1 . ALA 49 49 51702 1 . PRO 50 50 51702 1 . LEU 51 51 51702 1 . VAL 52 52 51702 1 . ALA 53 53 51702 1 . ALA 54 54 51702 1 . VAL 55 55 51702 1 . LEU 56 56 51702 1 . HIS 57 57 51702 1 . GLN 58 58 51702 1 . ASN 59 59 51702 1 . PRO 60 60 51702 1 . LEU 61 61 51702 1 . THR 62 62 51702 1 . HIS 63 63 51702 1 . LEU 64 64 51702 1 . ASP 65 65 51702 1 . LYS 66 66 51702 1 . LEU 67 67 51702 1 . ILE 68 68 51702 1 . THR 69 69 51702 1 . TYR 70 70 51702 1 . THR 71 71 51702 1 . SER 72 72 51702 1 . ASP 73 73 51702 1 . ASP 74 74 51702 1 . ILE 75 75 51702 1 . ARG 76 76 51702 1 . SER 77 77 51702 1 . ILE 78 78 51702 1 . SER 79 79 51702 1 . PRO 80 80 51702 1 . VAL 81 81 51702 1 . ALA 82 82 51702 1 . GLN 83 83 51702 1 . GLN 84 84 51702 1 . HIS 85 85 51702 1 . VAL 86 86 51702 1 . GLN 87 87 51702 1 . THR 88 88 51702 1 . GLY 89 89 51702 1 . MET 90 90 51702 1 . THR 91 91 51702 1 . ILE 92 92 51702 1 . GLY 93 93 51702 1 . GLN 94 94 51702 1 . LEU 95 95 51702 1 . CYS 96 96 51702 1 . ASP 97 97 51702 1 . ALA 98 98 51702 1 . ALA 99 99 51702 1 . ILE 100 100 51702 1 . ARG 101 101 51702 1 . TYR 102 102 51702 1 . SER 103 103 51702 1 . ASP 104 104 51702 1 . GLY 105 105 51702 1 . THR 106 106 51702 1 . ALA 107 107 51702 1 . ALA 108 108 51702 1 . ASN 109 109 51702 1 . LEU 110 110 51702 1 . LEU 111 111 51702 1 . LEU 112 112 51702 1 . ALA 113 113 51702 1 . ASP 114 114 51702 1 . LEU 115 115 51702 1 . GLY 116 116 51702 1 . GLY 117 117 51702 1 . PRO 118 118 51702 1 . GLY 119 119 51702 1 . GLY 120 120 51702 1 . GLY 121 121 51702 1 . THR 122 122 51702 1 . ALA 123 123 51702 1 . ALA 124 124 51702 1 . PHE 125 125 51702 1 . THR 126 126 51702 1 . GLY 127 127 51702 1 . TYR 128 128 51702 1 . LEU 129 129 51702 1 . ARG 130 130 51702 1 . SER 131 131 51702 1 . LEU 132 132 51702 1 . GLY 133 133 51702 1 . ASP 134 134 51702 1 . THR 135 135 51702 1 . VAL 136 136 51702 1 . SER 137 137 51702 1 . ARG 138 138 51702 1 . LEU 139 139 51702 1 . ASP 140 140 51702 1 . ALA 141 141 51702 1 . GLU 142 142 51702 1 . GLU 143 143 51702 1 . PRO 144 144 51702 1 . GLU 145 145 51702 1 . LEU 146 146 51702 1 . ASN 147 147 51702 1 . ARG 148 148 51702 1 . ASP 149 149 51702 1 . PRO 150 150 51702 1 . PRO 151 151 51702 1 . GLY 152 152 51702 1 . ASP 153 153 51702 1 . GLU 154 154 51702 1 . ARG 155 155 51702 1 . ASN 156 156 51702 1 . THR 157 157 51702 1 . THR 158 158 51702 1 . THR 159 159 51702 1 . PRO 160 160 51702 1 . HIS 161 161 51702 1 . ALA 162 162 51702 1 . ILE 163 163 51702 1 . ALA 164 164 51702 1 . LEU 165 165 51702 1 . VAL 166 166 51702 1 . LEU 167 167 51702 1 . GLN 168 168 51702 1 . GLN 169 169 51702 1 . LEU 170 170 51702 1 . VAL 171 171 51702 1 . LEU 172 172 51702 1 . GLY 173 173 51702 1 . ASN 174 174 51702 1 . ALA 175 175 51702 1 . LEU 176 176 51702 1 . PRO 177 177 51702 1 . PRO 178 178 51702 1 . ASP 179 179 51702 1 . LYS 180 180 51702 1 . ARG 181 181 51702 1 . ALA 182 182 51702 1 . LEU 183 183 51702 1 . LEU 184 184 51702 1 . THR 185 185 51702 1 . ASP 186 186 51702 1 . TRP 187 187 51702 1 . MET 188 188 51702 1 . ALA 189 189 51702 1 . ARG 190 190 51702 1 . ASN 191 191 51702 1 . THR 192 192 51702 1 . THR 193 193 51702 1 . GLY 194 194 51702 1 . ALA 195 195 51702 1 . LYS 196 196 51702 1 . ARG 197 197 51702 1 . ILE 198 198 51702 1 . ARG 199 199 51702 1 . ALA 200 200 51702 1 . GLY 201 201 51702 1 . PHE 202 202 51702 1 . PRO 203 203 51702 1 . ALA 204 204 51702 1 . ASP 205 205 51702 1 . TRP 206 206 51702 1 . LYS 207 207 51702 1 . VAL 208 208 51702 1 . ILE 209 209 51702 1 . ASP 210 210 51702 1 . LYS 211 211 51702 1 . THR 212 212 51702 1 . GLY 213 213 51702 1 . THR 214 214 51702 1 . GLY 215 215 51702 1 . ASP 216 216 51702 1 . TYR 217 217 51702 1 . GLY 218 218 51702 1 . ARG 219 219 51702 1 . ALA 220 220 51702 1 . ASN 221 221 51702 1 . ASP 222 222 51702 1 . ILE 223 223 51702 1 . ALA 224 224 51702 1 . VAL 225 225 51702 1 . VAL 226 226 51702 1 . TRP 227 227 51702 1 . SER 228 228 51702 1 . PRO 229 229 51702 1 . THR 230 230 51702 1 . GLY 231 231 51702 1 . VAL 232 232 51702 1 . PRO 233 233 51702 1 . TYR 234 234 51702 1 . VAL 235 235 51702 1 . VAL 236 236 51702 1 . ALA 237 237 51702 1 . VAL 238 238 51702 1 . MET 239 239 51702 1 . SER 240 240 51702 1 . ASP 241 241 51702 1 . ARG 242 242 51702 1 . ALA 243 243 51702 1 . GLY 244 244 51702 1 . GLY 245 245 51702 1 . GLY 246 246 51702 1 . TYR 247 247 51702 1 . ASP 248 248 51702 1 . ALA 249 249 51702 1 . GLU 250 250 51702 1 . PRO 251 251 51702 1 . ARG 252 252 51702 1 . GLU 253 253 51702 1 . ALA 254 254 51702 1 . LEU 255 255 51702 1 . LEU 256 256 51702 1 . ALA 257 257 51702 1 . GLU 258 258 51702 1 . ALA 259 259 51702 1 . ALA 260 260 51702 1 . THR 261 261 51702 1 . CYS 262 262 51702 1 . VAL 263 263 51702 1 . ALA 264 264 51702 1 . GLY 265 265 51702 1 . VAL 266 266 51702 1 . LEU 267 267 51702 1 . ALA 268 268 51702 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51702 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1773 organism . 'Mycobacterium tuberculosis' 'Mycobacterium tuberculosis' . . Bacteria . Mycobacterium tuberculosis . . . . . . . . . . . blaC . 51702 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51702 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 pLysS' . . plasmid . . pET28a . . . 51702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51702 _Sample.ID 1 _Sample.Name '13C 15N BlaC D179N' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'BlaC D179N' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 51702 1 2 NaPi 'natural abundance' . . . . . . 100 . . mM . . . . 51702 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 51702 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.4 . pH 51702 1 pressure 1 . atm 51702 1 temperature 298 . K 51702 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51702 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51702 1 processing . 51702 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51702 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51702 2 'peak picking' . 51702 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVIII HD 850 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51702 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51702 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51702 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51702 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name HSQC _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TSP 'methyl carbons' . . . . ppm 114.1740 external direct 1 . . . . . 51702 1 H 1 TSP 'methyl protons' . . . . ppm 4.7550 external direct 1 . . . . . 51702 1 N 15 TSP 'methyl carbons' . . . . ppm 89.0695 external direct 1 . . . . . 51702 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name D179N _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.01 _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' . . . 51702 1 2 '3D HNCA' . . . 51702 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51702 1 2 $software_2 . . 51702 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 ASP CA C 13 54.472 0.014 . 1 . . . . . 2 ASP CA . 51702 1 2 . 1 . 1 5 5 LEU H H 1 8.138 0.002 . 1 . . . . . 3 LEU H . 51702 1 3 . 1 . 1 5 5 LEU CA C 13 57.425 0.005 . 1 . . . . . 3 LEU CA . 51702 1 4 . 1 . 1 5 5 LEU N N 15 121.695 0.054 . 1 . . . . . 3 LEU N . 51702 1 5 . 1 . 1 6 6 ALA H H 1 8.047 0.004 . 1 . . . . . 4 ALA H . 51702 1 6 . 1 . 1 6 6 ALA CA C 13 55.990 0.016 . 1 . . . . . 4 ALA CA . 51702 1 7 . 1 . 1 6 6 ALA N N 15 120.372 0.052 . 1 . . . . . 4 ALA N . 51702 1 8 . 1 . 1 7 7 ASP H H 1 7.710 0.000 . 1 . . . . . 5 ASP H . 51702 1 9 . 1 . 1 7 7 ASP CA C 13 57.003 0.061 . 1 . . . . . 5 ASP CA . 51702 1 10 . 1 . 1 7 7 ASP N N 15 116.309 0.005 . 1 . . . . . 5 ASP N . 51702 1 11 . 1 . 1 8 8 ARG H H 1 7.488 0.003 . 1 . . . . . 6 ARG H . 51702 1 12 . 1 . 1 8 8 ARG CA C 13 58.427 0.001 . 1 . . . . . 6 ARG CA . 51702 1 13 . 1 . 1 8 8 ARG N N 15 120.676 0.120 . 1 . . . . . 6 ARG N . 51702 1 14 . 1 . 1 9 9 PHE H H 1 8.153 0.003 . 1 . . . . . 7 PHE H . 51702 1 15 . 1 . 1 9 9 PHE CA C 13 58.627 0.018 . 1 . . . . . 7 PHE CA . 51702 1 16 . 1 . 1 9 9 PHE N N 15 120.252 0.118 . 1 . . . . . 7 PHE N . 51702 1 17 . 1 . 1 10 10 ALA H H 1 8.100 0.003 . 1 . . . . . 8 ALA H . 51702 1 18 . 1 . 1 10 10 ALA CA C 13 55.429 0.009 . 1 . . . . . 8 ALA CA . 51702 1 19 . 1 . 1 10 10 ALA N N 15 121.940 0.073 . 1 . . . . . 8 ALA N . 51702 1 20 . 1 . 1 11 11 GLU H H 1 7.585 0.000 . 1 . . . . . 9 GLU H . 51702 1 21 . 1 . 1 11 11 GLU CA C 13 59.698 0.003 . 1 . . . . . 9 GLU CA . 51702 1 22 . 1 . 1 11 11 GLU N N 15 119.259 0.153 . 1 . . . . . 9 GLU N . 51702 1 23 . 1 . 1 12 12 LEU H H 1 7.640 0.001 . 1 . . . . . 10 LEU H . 51702 1 24 . 1 . 1 12 12 LEU CA C 13 58.233 0.029 . 1 . . . . . 10 LEU CA . 51702 1 25 . 1 . 1 12 12 LEU N N 15 119.514 0.085 . 1 . . . . . 10 LEU N . 51702 1 26 . 1 . 1 13 13 GLU H H 1 7.944 0.001 . 1 . . . . . 11 GLU H . 51702 1 27 . 1 . 1 13 13 GLU CA C 13 61.195 0.003 . 1 . . . . . 11 GLU CA . 51702 1 28 . 1 . 1 13 13 GLU N N 15 117.852 0.093 . 1 . . . . . 11 GLU N . 51702 1 29 . 1 . 1 14 14 ARG H H 1 7.606 0.001 . 1 . . . . . 12 ARG H . 51702 1 30 . 1 . 1 14 14 ARG CA C 13 59.201 0.002 . 1 . . . . . 12 ARG CA . 51702 1 31 . 1 . 1 14 14 ARG N N 15 117.472 0.044 . 1 . . . . . 12 ARG N . 51702 1 32 . 1 . 1 15 15 ARG H H 1 8.552 0.004 . 1 . . . . . 13 ARG H . 51702 1 33 . 1 . 1 15 15 ARG CA C 13 59.348 0.005 . 1 . . . . . 13 ARG CA . 51702 1 34 . 1 . 1 15 15 ARG N N 15 120.761 0.046 . 1 . . . . . 13 ARG N . 51702 1 35 . 1 . 1 16 16 TYR H H 1 8.103 0.000 . 1 . . . . . 14 TYR H . 51702 1 36 . 1 . 1 16 16 TYR CA C 13 59.391 0.004 . 1 . . . . . 14 TYR CA . 51702 1 37 . 1 . 1 16 16 TYR N N 15 112.929 0.000 . 1 . . . . . 14 TYR N . 51702 1 38 . 1 . 1 17 17 ASP H H 1 7.708 0.002 . 1 . . . . . 15 ASP H . 51702 1 39 . 1 . 1 17 17 ASP CA C 13 54.874 0.033 . 1 . . . . . 15 ASP CA . 51702 1 40 . 1 . 1 17 17 ASP N N 15 122.732 0.141 . 1 . . . . . 15 ASP N . 51702 1 41 . 1 . 1 18 18 ALA H H 1 8.486 0.004 . 1 . . . . . 16 ALA H . 51702 1 42 . 1 . 1 18 18 ALA CA C 13 50.780 0.019 . 1 . . . . . 16 ALA CA . 51702 1 43 . 1 . 1 18 18 ALA N N 15 121.433 0.239 . 1 . . . . . 16 ALA N . 51702 1 44 . 1 . 1 19 19 ARG H H 1 9.091 0.005 . 1 . . . . . 17 ARG H . 51702 1 45 . 1 . 1 19 19 ARG CA C 13 55.211 0.028 . 1 . . . . . 17 ARG CA . 51702 1 46 . 1 . 1 19 19 ARG N N 15 122.000 0.075 . 1 . . . . . 17 ARG N . 51702 1 47 . 1 . 1 20 20 LEU H H 1 10.282 0.004 . 1 . . . . . 18 LEU H . 51702 1 48 . 1 . 1 20 20 LEU CA C 13 53.239 0.081 . 1 . . . . . 18 LEU CA . 51702 1 49 . 1 . 1 20 20 LEU N N 15 131.120 0.017 . 1 . . . . . 18 LEU N . 51702 1 50 . 1 . 1 21 21 GLY H H 1 8.916 0.001 . 1 . . . . . 19 GLY H . 51702 1 51 . 1 . 1 21 21 GLY CA C 13 43.851 0.009 . 1 . . . . . 19 GLY CA . 51702 1 52 . 1 . 1 21 21 GLY N N 15 110.996 0.027 . 1 . . . . . 19 GLY N . 51702 1 53 . 1 . 1 22 22 VAL H H 1 9.476 0.001 . 1 . . . . . 20 VAL H . 51702 1 54 . 1 . 1 22 22 VAL CA C 13 60.220 0.021 . 1 . . . . . 20 VAL CA . 51702 1 55 . 1 . 1 22 22 VAL N N 15 122.975 0.001 . 1 . . . . . 20 VAL N . 51702 1 56 . 1 . 1 23 23 TYR H H 1 8.587 0.003 . 1 . . . . . 21 TYR H . 51702 1 57 . 1 . 1 23 23 TYR CA C 13 58.686 0.008 . 1 . . . . . 21 TYR CA . 51702 1 58 . 1 . 1 23 23 TYR N N 15 124.209 0.056 . 1 . . . . . 21 TYR N . 51702 1 59 . 1 . 1 24 24 VAL H H 1 7.852 0.002 . 1 . . . . . 22 VAL H . 51702 1 60 . 1 . 1 24 24 VAL CA C 13 57.656 0.000 . 1 . . . . . 22 VAL CA . 51702 1 61 . 1 . 1 24 24 VAL N N 15 128.114 0.025 . 1 . . . . . 22 VAL N . 51702 1 62 . 1 . 1 25 25 PRO CA C 13 62.156 0.000 . 1 . . . . . 23 PRO CA . 51702 1 63 . 1 . 1 26 26 ALA H H 1 8.373 0.003 . 1 . . . . . 24 ALA H . 51702 1 64 . 1 . 1 26 26 ALA CA C 13 52.683 0.028 . 1 . . . . . 24 ALA CA . 51702 1 65 . 1 . 1 26 26 ALA N N 15 123.237 0.066 . 1 . . . . . 24 ALA N . 51702 1 66 . 1 . 1 27 27 THR H H 1 8.452 0.003 . 1 . . . . . 25 THR H . 51702 1 67 . 1 . 1 27 27 THR CA C 13 60.690 0.005 . 1 . . . . . 25 THR CA . 51702 1 68 . 1 . 1 27 27 THR N N 15 113.468 0.039 . 1 . . . . . 25 THR N . 51702 1 69 . 1 . 1 28 28 GLY H H 1 8.607 0.003 . 1 . . . . . 26 GLY H . 51702 1 70 . 1 . 1 28 28 GLY CA C 13 46.733 0.014 . 1 . . . . . 26 GLY CA . 51702 1 71 . 1 . 1 28 28 GLY N N 15 107.886 0.002 . 1 . . . . . 26 GLY N . 51702 1 72 . 1 . 1 29 29 THR H H 1 7.835 0.000 . 1 . . . . . 27 THR H . 51702 1 73 . 1 . 1 29 29 THR CA C 13 61.408 0.062 . 1 . . . . . 27 THR CA . 51702 1 74 . 1 . 1 29 29 THR N N 15 107.961 0.051 . 1 . . . . . 27 THR N . 51702 1 75 . 1 . 1 30 30 THR H H 1 7.386 0.000 . 1 . . . . . 28 THR H . 51702 1 76 . 1 . 1 30 30 THR CA C 13 60.454 0.008 . 1 . . . . . 28 THR CA . 51702 1 77 . 1 . 1 30 30 THR N N 15 114.516 0.018 . 1 . . . . . 28 THR N . 51702 1 78 . 1 . 1 31 31 ALA H H 1 8.128 0.003 . 1 . . . . . 29 ALA H . 51702 1 79 . 1 . 1 31 31 ALA CA C 13 51.038 0.074 . 1 . . . . . 29 ALA CA . 51702 1 80 . 1 . 1 31 31 ALA N N 15 126.007 0.054 . 1 . . . . . 29 ALA N . 51702 1 81 . 1 . 1 32 32 ALA H H 1 8.550 0.003 . 1 . . . . . 30 ALA H . 51702 1 82 . 1 . 1 32 32 ALA CA C 13 52.445 0.064 . 1 . . . . . 30 ALA CA . 51702 1 83 . 1 . 1 32 32 ALA N N 15 122.474 0.059 . 1 . . . . . 30 ALA N . 51702 1 84 . 1 . 1 33 33 ILE H H 1 8.335 0.003 . 1 . . . . . 31 ILE H . 51702 1 85 . 1 . 1 33 33 ILE CA C 13 60.981 0.000 . 1 . . . . . 31 ILE CA . 51702 1 86 . 1 . 1 33 33 ILE N N 15 123.406 0.113 . 1 . . . . . 31 ILE N . 51702 1 87 . 1 . 1 34 34 GLU H H 1 8.482 0.003 . 1 . . . . . 32 GLU H . 51702 1 88 . 1 . 1 34 34 GLU CA C 13 54.037 0.003 . 1 . . . . . 32 GLU CA . 51702 1 89 . 1 . 1 34 34 GLU N N 15 122.266 0.057 . 1 . . . . . 32 GLU N . 51702 1 90 . 1 . 1 35 35 TYR H H 1 8.712 0.004 . 1 . . . . . 33 TYR H . 51702 1 91 . 1 . 1 35 35 TYR CA C 13 60.238 0.010 . 1 . . . . . 33 TYR CA . 51702 1 92 . 1 . 1 35 35 TYR N N 15 124.211 0.070 . 1 . . . . . 33 TYR N . 51702 1 93 . 1 . 1 36 36 ARG H H 1 8.688 0.010 . 1 . . . . . 34 ARG H . 51702 1 94 . 1 . 1 36 36 ARG CA C 13 57.888 0.003 . 1 . . . . . 34 ARG CA . 51702 1 95 . 1 . 1 36 36 ARG N N 15 124.221 0.083 . 1 . . . . . 34 ARG N . 51702 1 96 . 1 . 1 37 37 ALA H H 1 7.936 0.000 . 1 . . . . . 35 ALA H . 51702 1 97 . 1 . 1 37 37 ALA CA C 13 55.040 0.048 . 1 . . . . . 35 ALA CA . 51702 1 98 . 1 . 1 37 37 ALA N N 15 114.800 0.076 . 1 . . . . . 35 ALA N . 51702 1 99 . 1 . 1 38 38 ASP H H 1 8.269 0.001 . 1 . . . . . 36 ASP H . 51702 1 100 . 1 . 1 38 38 ASP CA C 13 52.968 0.009 . 1 . . . . . 36 ASP CA . 51702 1 101 . 1 . 1 38 38 ASP N N 15 111.520 0.045 . 1 . . . . . 36 ASP N . 51702 1 102 . 1 . 1 39 39 GLU H H 1 7.214 0.001 . 1 . . . . . 37 GLU H . 51702 1 103 . 1 . 1 39 39 GLU CA C 13 56.254 0.009 . 1 . . . . . 37 GLU CA . 51702 1 104 . 1 . 1 39 39 GLU N N 15 120.323 0.011 . 1 . . . . . 37 GLU N . 51702 1 105 . 1 . 1 40 40 ARG H H 1 8.056 0.000 . 1 . . . . . 38 ARG H . 51702 1 106 . 1 . 1 40 40 ARG CA C 13 55.716 0.021 . 1 . . . . . 38 ARG CA . 51702 1 107 . 1 . 1 40 40 ARG N N 15 115.536 0.203 . 1 . . . . . 38 ARG N . 51702 1 108 . 1 . 1 41 41 PHE H H 1 9.011 0.001 . 1 . . . . . 39 PHE H . 51702 1 109 . 1 . 1 41 41 PHE CA C 13 56.677 0.013 . 1 . . . . . 39 PHE CA . 51702 1 110 . 1 . 1 41 41 PHE N N 15 121.653 0.018 . 1 . . . . . 39 PHE N . 51702 1 111 . 1 . 1 42 42 ALA H H 1 8.849 0.002 . 1 . . . . . 40 ALA H . 51702 1 112 . 1 . 1 42 42 ALA CA C 13 52.676 0.015 . 1 . . . . . 40 ALA CA . 51702 1 113 . 1 . 1 42 42 ALA N N 15 125.110 0.221 . 1 . . . . . 40 ALA N . 51702 1 114 . 1 . 1 43 43 PHE H H 1 8.237 0.006 . 1 . . . . . 41 PHE H . 51702 1 115 . 1 . 1 43 43 PHE CA C 13 62.406 0.155 . 1 . . . . . 41 PHE CA . 51702 1 116 . 1 . 1 43 43 PHE N N 15 120.349 0.010 . 1 . . . . . 41 PHE N . 51702 1 117 . 1 . 1 44 44 CYS H H 1 10.252 0.005 . 1 . . . . . 42 CYS H . 51702 1 118 . 1 . 1 44 44 CYS CA C 13 61.505 0.000 . 1 . . . . . 42 CYS CA . 51702 1 119 . 1 . 1 44 44 CYS N N 15 117.351 0.078 . 1 . . . . . 42 CYS N . 51702 1 120 . 1 . 1 45 45 SER CA C 13 61.955 0.000 . 1 . . . . . 43 SER CA . 51702 1 121 . 1 . 1 46 46 THR H H 1 7.582 0.005 . 1 . . . . . 44 THR H . 51702 1 122 . 1 . 1 46 46 THR CA C 13 65.939 0.021 . 1 . . . . . 44 THR CA . 51702 1 123 . 1 . 1 46 46 THR N N 15 112.152 0.078 . 1 . . . . . 44 THR N . 51702 1 124 . 1 . 1 47 47 PHE H H 1 6.946 0.002 . 1 . . . . . 45 PHE H . 51702 1 125 . 1 . 1 47 47 PHE CA C 13 58.713 0.022 . 1 . . . . . 45 PHE CA . 51702 1 126 . 1 . 1 47 47 PHE N N 15 115.668 0.181 . 1 . . . . . 45 PHE N . 51702 1 127 . 1 . 1 48 48 LYS H H 1 7.044 0.000 . 1 . . . . . 46 LYS H . 51702 1 128 . 1 . 1 48 48 LYS CA C 13 59.403 0.002 . 1 . . . . . 46 LYS CA . 51702 1 129 . 1 . 1 48 48 LYS N N 15 119.018 0.205 . 1 . . . . . 46 LYS N . 51702 1 130 . 1 . 1 49 49 ALA H H 1 6.663 0.001 . 1 . . . . . 47 ALA H . 51702 1 131 . 1 . 1 49 49 ALA CA C 13 55.888 0.000 . 1 . . . . . 47 ALA CA . 51702 1 132 . 1 . 1 49 49 ALA N N 15 114.396 0.019 . 1 . . . . . 47 ALA N . 51702 1 133 . 1 . 1 50 50 PRO CA C 13 64.866 0.000 . 1 . . . . . 48 PRO CA . 51702 1 134 . 1 . 1 51 51 LEU H H 1 8.045 0.003 . 1 . . . . . 49 LEU H . 51702 1 135 . 1 . 1 51 51 LEU CA C 13 58.443 0.009 . 1 . . . . . 49 LEU CA . 51702 1 136 . 1 . 1 51 51 LEU N N 15 120.024 0.098 . 1 . . . . . 49 LEU N . 51702 1 137 . 1 . 1 52 52 VAL H H 1 7.173 0.002 . 1 . . . . . 50 VAL H . 51702 1 138 . 1 . 1 52 52 VAL CA C 13 66.994 0.091 . 1 . . . . . 50 VAL CA . 51702 1 139 . 1 . 1 52 52 VAL N N 15 118.412 0.012 . 1 . . . . . 50 VAL N . 51702 1 140 . 1 . 1 53 53 ALA H H 1 7.346 0.003 . 1 . . . . . 51 ALA H . 51702 1 141 . 1 . 1 53 53 ALA CA C 13 55.884 0.005 . 1 . . . . . 51 ALA CA . 51702 1 142 . 1 . 1 53 53 ALA N N 15 119.621 0.221 . 1 . . . . . 51 ALA N . 51702 1 143 . 1 . 1 54 54 ALA H H 1 7.946 0.001 . 1 . . . . . 52 ALA H . 51702 1 144 . 1 . 1 54 54 ALA CA C 13 55.365 0.022 . 1 . . . . . 52 ALA CA . 51702 1 145 . 1 . 1 54 54 ALA N N 15 121.110 0.089 . 1 . . . . . 52 ALA N . 51702 1 146 . 1 . 1 55 55 VAL H H 1 7.613 0.000 . 1 . . . . . 53 VAL H . 51702 1 147 . 1 . 1 55 55 VAL CA C 13 66.470 0.013 . 1 . . . . . 53 VAL CA . 51702 1 148 . 1 . 1 55 55 VAL N N 15 118.546 0.041 . 1 . . . . . 53 VAL N . 51702 1 149 . 1 . 1 56 56 LEU H H 1 8.540 0.004 . 1 . . . . . 54 LEU H . 51702 1 150 . 1 . 1 56 56 LEU CA C 13 57.135 0.000 . 1 . . . . . 54 LEU CA . 51702 1 151 . 1 . 1 56 56 LEU N N 15 118.862 0.026 . 1 . . . . . 54 LEU N . 51702 1 152 . 1 . 1 57 57 HIS H H 1 9.130 0.001 . 1 . . . . . 55 HIS H . 51702 1 153 . 1 . 1 57 57 HIS CA C 13 59.393 0.004 . 1 . . . . . 55 HIS CA . 51702 1 154 . 1 . 1 57 57 HIS N N 15 117.569 0.005 . 1 . . . . . 55 HIS N . 51702 1 155 . 1 . 1 58 58 GLN H H 1 7.415 0.002 . 1 . . . . . 56 GLN H . 51702 1 156 . 1 . 1 58 58 GLN CA C 13 56.397 0.005 . 1 . . . . . 56 GLN CA . 51702 1 157 . 1 . 1 58 58 GLN N N 15 112.876 0.040 . 1 . . . . . 56 GLN N . 51702 1 158 . 1 . 1 59 59 ASN H H 1 6.933 0.000 . 1 . . . . . 57 ASN H . 51702 1 159 . 1 . 1 59 59 ASN CA C 13 51.205 0.000 . 1 . . . . . 57 ASN CA . 51702 1 160 . 1 . 1 59 59 ASN N N 15 115.022 0.009 . 1 . . . . . 57 ASN N . 51702 1 161 . 1 . 1 60 60 PRO CA C 13 61.680 0.000 . 1 . . . . . 58 PRO CA . 51702 1 162 . 1 . 1 61 61 LEU H H 1 9.072 0.006 . 1 . . . . . 59 LEU H . 51702 1 163 . 1 . 1 61 61 LEU CA C 13 58.121 0.039 . 1 . . . . . 59 LEU CA . 51702 1 164 . 1 . 1 61 61 LEU N N 15 122.406 0.085 . 1 . . . . . 59 LEU N . 51702 1 165 . 1 . 1 62 62 THR H H 1 7.455 0.000 . 1 . . . . . 60 THR H . 51702 1 166 . 1 . 1 62 62 THR CA C 13 63.970 0.025 . 1 . . . . . 60 THR CA . 51702 1 167 . 1 . 1 62 62 THR N N 15 109.302 0.003 . 1 . . . . . 60 THR N . 51702 1 168 . 1 . 1 63 63 HIS H H 1 7.977 0.004 . 1 . . . . . 61 HIS H . 51702 1 169 . 1 . 1 63 63 HIS CA C 13 57.858 0.004 . 1 . . . . . 61 HIS CA . 51702 1 170 . 1 . 1 63 63 HIS N N 15 122.448 0.157 . 1 . . . . . 61 HIS N . 51702 1 171 . 1 . 1 64 64 LEU H H 1 7.485 0.000 . 1 . . . . . 62 LEU H . 51702 1 172 . 1 . 1 64 64 LEU CA C 13 56.910 0.008 . 1 . . . . . 62 LEU CA . 51702 1 173 . 1 . 1 64 64 LEU N N 15 113.147 0.029 . 1 . . . . . 62 LEU N . 51702 1 174 . 1 . 1 65 65 ASP H H 1 7.016 0.000 . 1 . . . . . 63 ASP H . 51702 1 175 . 1 . 1 65 65 ASP CA C 13 54.387 0.034 . 1 . . . . . 63 ASP CA . 51702 1 176 . 1 . 1 65 65 ASP N N 15 114.799 0.010 . 1 . . . . . 63 ASP N . 51702 1 177 . 1 . 1 66 66 LYS H H 1 7.257 0.005 . 1 . . . . . 64 LYS H . 51702 1 178 . 1 . 1 66 66 LYS CA C 13 57.412 0.000 . 1 . . . . . 64 LYS CA . 51702 1 179 . 1 . 1 66 66 LYS N N 15 122.603 0.072 . 1 . . . . . 64 LYS N . 51702 1 180 . 1 . 1 67 67 LEU H H 1 8.256 0.001 . 1 . . . . . 65 LEU H . 51702 1 181 . 1 . 1 67 67 LEU CA C 13 55.458 0.009 . 1 . . . . . 65 LEU CA . 51702 1 182 . 1 . 1 67 67 LEU N N 15 128.753 0.005 . 1 . . . . . 65 LEU N . 51702 1 183 . 1 . 1 68 68 ILE H H 1 8.919 0.004 . 1 . . . . . 66 ILE H . 51702 1 184 . 1 . 1 68 68 ILE CA C 13 58.550 0.006 . 1 . . . . . 66 ILE CA . 51702 1 185 . 1 . 1 68 68 ILE N N 15 131.034 0.049 . 1 . . . . . 66 ILE N . 51702 1 186 . 1 . 1 69 69 THR H H 1 7.927 0.002 . 1 . . . . . 67 THR H . 51702 1 187 . 1 . 1 69 69 THR CA C 13 60.166 0.008 . 1 . . . . . 67 THR CA . 51702 1 188 . 1 . 1 69 69 THR N N 15 117.015 0.081 . 1 . . . . . 67 THR N . 51702 1 189 . 1 . 1 70 70 TYR H H 1 8.285 0.001 . 1 . . . . . 68 TYR H . 51702 1 190 . 1 . 1 70 70 TYR CA C 13 56.122 0.001 . 1 . . . . . 68 TYR CA . 51702 1 191 . 1 . 1 70 70 TYR N N 15 119.694 0.011 . 1 . . . . . 68 TYR N . 51702 1 192 . 1 . 1 71 71 THR H H 1 9.233 0.002 . 1 . . . . . 69 THR H . 51702 1 193 . 1 . 1 71 71 THR CA C 13 59.952 0.016 . 1 . . . . . 69 THR CA . 51702 1 194 . 1 . 1 71 71 THR N N 15 108.897 0.013 . 1 . . . . . 69 THR N . 51702 1 195 . 1 . 1 72 72 SER H H 1 8.951 0.000 . 1 . . . . . 70 SER H . 51702 1 196 . 1 . 1 72 72 SER CA C 13 62.086 0.166 . 1 . . . . . 70 SER CA . 51702 1 197 . 1 . 1 72 72 SER N N 15 115.483 0.018 . 1 . . . . . 70 SER N . 51702 1 198 . 1 . 1 73 73 ASP H H 1 7.758 0.000 . 1 . . . . . 71 ASP H . 51702 1 199 . 1 . 1 73 73 ASP CA C 13 56.191 0.008 . 1 . . . . . 71 ASP CA . 51702 1 200 . 1 . 1 73 73 ASP N N 15 120.073 0.110 . 1 . . . . . 71 ASP N . 51702 1 201 . 1 . 1 74 74 ASP H H 1 7.605 0.002 . 1 . . . . . 72 ASP H . 51702 1 202 . 1 . 1 74 74 ASP CA C 13 55.942 0.001 . 1 . . . . . 72 ASP CA . 51702 1 203 . 1 . 1 74 74 ASP N N 15 116.131 0.014 . 1 . . . . . 72 ASP N . 51702 1 204 . 1 . 1 75 75 ILE H H 1 7.242 0.003 . 1 . . . . . 73 ILE H . 51702 1 205 . 1 . 1 75 75 ILE CA C 13 60.823 0.001 . 1 . . . . . 73 ILE CA . 51702 1 206 . 1 . 1 75 75 ILE N N 15 119.442 0.088 . 1 . . . . . 73 ILE N . 51702 1 207 . 1 . 1 76 76 ARG H H 1 8.103 0.003 . 1 . . . . . 74 ARG H . 51702 1 208 . 1 . 1 76 76 ARG CA C 13 54.957 0.004 . 1 . . . . . 74 ARG CA . 51702 1 209 . 1 . 1 76 76 ARG N N 15 127.115 0.068 . 1 . . . . . 74 ARG N . 51702 1 210 . 1 . 1 77 77 SER H H 1 7.577 0.000 . 1 . . . . . 75 SER H . 51702 1 211 . 1 . 1 77 77 SER CA C 13 56.844 0.028 . 1 . . . . . 75 SER CA . 51702 1 212 . 1 . 1 77 77 SER N N 15 112.372 0.033 . 1 . . . . . 75 SER N . 51702 1 213 . 1 . 1 78 78 ILE H H 1 8.853 0.005 . 1 . . . . . 76 ILE H . 51702 1 214 . 1 . 1 78 78 ILE CA C 13 64.399 0.005 . 1 . . . . . 76 ILE CA . 51702 1 215 . 1 . 1 78 78 ILE N N 15 125.210 0.030 . 1 . . . . . 76 ILE N . 51702 1 216 . 1 . 1 79 79 SER H H 1 8.947 0.003 . 1 . . . . . 77 SER H . 51702 1 217 . 1 . 1 79 79 SER CA C 13 55.383 0.000 . 1 . . . . . 77 SER CA . 51702 1 218 . 1 . 1 79 79 SER N N 15 125.407 0.000 . 1 . . . . . 77 SER N . 51702 1 219 . 1 . 1 81 81 VAL H H 1 8.328 0.004 . 1 . . . . . 79 VAL H . 51702 1 220 . 1 . 1 81 81 VAL CA C 13 64.357 0.003 . 1 . . . . . 79 VAL CA . 51702 1 221 . 1 . 1 81 81 VAL N N 15 116.466 0.059 . 1 . . . . . 79 VAL N . 51702 1 222 . 1 . 1 82 82 ALA H H 1 10.204 0.008 . 1 . . . . . 80 ALA H . 51702 1 223 . 1 . 1 82 82 ALA CA C 13 54.559 0.003 . 1 . . . . . 80 ALA CA . 51702 1 224 . 1 . 1 82 82 ALA N N 15 124.991 0.024 . 1 . . . . . 80 ALA N . 51702 1 225 . 1 . 1 83 83 GLN H H 1 7.847 0.001 . 1 . . . . . 81 GLN H . 51702 1 226 . 1 . 1 83 83 GLN CA C 13 58.473 0.003 . 1 . . . . . 81 GLN CA . 51702 1 227 . 1 . 1 83 83 GLN N N 15 114.157 0.045 . 1 . . . . . 81 GLN N . 51702 1 228 . 1 . 1 84 84 GLN H H 1 7.417 0.003 . 1 . . . . . 82 GLN H . 51702 1 229 . 1 . 1 84 84 GLN CA C 13 56.370 0.019 . 1 . . . . . 82 GLN CA . 51702 1 230 . 1 . 1 84 84 GLN N N 15 115.123 0.064 . 1 . . . . . 82 GLN N . 51702 1 231 . 1 . 1 85 85 HIS H H 1 6.829 0.001 . 1 . . . . . 83 HIS H . 51702 1 232 . 1 . 1 85 85 HIS CA C 13 55.375 0.070 . 1 . . . . . 83 HIS CA . 51702 1 233 . 1 . 1 85 85 HIS N N 15 114.168 0.024 . 1 . . . . . 83 HIS N . 51702 1 234 . 1 . 1 86 86 VAL H H 1 7.105 0.002 . 1 . . . . . 84 VAL H . 51702 1 235 . 1 . 1 86 86 VAL CA C 13 65.278 0.029 . 1 . . . . . 84 VAL CA . 51702 1 236 . 1 . 1 86 86 VAL N N 15 120.273 0.007 . 1 . . . . . 84 VAL N . 51702 1 237 . 1 . 1 87 87 GLN H H 1 8.329 0.000 . 1 . . . . . 85 GLN H . 51702 1 238 . 1 . 1 87 87 GLN CA C 13 58.116 0.021 . 1 . . . . . 85 GLN CA . 51702 1 239 . 1 . 1 87 87 GLN N N 15 114.323 0.059 . 1 . . . . . 85 GLN N . 51702 1 240 . 1 . 1 88 88 THR H H 1 7.102 0.002 . 1 . . . . . 86 THR H . 51702 1 241 . 1 . 1 88 88 THR CA C 13 62.278 0.022 . 1 . . . . . 86 THR CA . 51702 1 242 . 1 . 1 88 88 THR N N 15 105.930 0.055 . 1 . . . . . 86 THR N . 51702 1 243 . 1 . 1 89 89 GLY H H 1 7.946 0.000 . 1 . . . . . 87 GLY H . 51702 1 244 . 1 . 1 89 89 GLY CA C 13 45.331 0.008 . 1 . . . . . 87 GLY CA . 51702 1 245 . 1 . 1 89 89 GLY N N 15 111.717 0.068 . 1 . . . . . 87 GLY N . 51702 1 246 . 1 . 1 90 90 MET H H 1 8.596 0.001 . 1 . . . . . 88 MET H . 51702 1 247 . 1 . 1 90 90 MET CA C 13 55.084 0.007 . 1 . . . . . 88 MET CA . 51702 1 248 . 1 . 1 90 90 MET N N 15 115.906 0.005 . 1 . . . . . 88 MET N . 51702 1 249 . 1 . 1 91 91 THR H H 1 8.626 0.000 . 1 . . . . . 89 THR H . 51702 1 250 . 1 . 1 91 91 THR CA C 13 60.201 0.009 . 1 . . . . . 89 THR CA . 51702 1 251 . 1 . 1 91 91 THR N N 15 112.952 0.013 . 1 . . . . . 89 THR N . 51702 1 252 . 1 . 1 92 92 ILE H H 1 8.144 0.004 . 1 . . . . . 90 ILE H . 51702 1 253 . 1 . 1 92 92 ILE CA C 13 62.947 0.000 . 1 . . . . . 90 ILE CA . 51702 1 254 . 1 . 1 92 92 ILE N N 15 120.897 0.038 . 1 . . . . . 90 ILE N . 51702 1 255 . 1 . 1 93 93 GLY H H 1 9.914 0.000 . 1 . . . . . 91 GLY H . 51702 1 256 . 1 . 1 93 93 GLY CA C 13 48.139 0.042 . 1 . . . . . 91 GLY CA . 51702 1 257 . 1 . 1 93 93 GLY N N 15 109.048 0.000 . 1 . . . . . 91 GLY N . 51702 1 258 . 1 . 1 94 94 GLN H H 1 7.769 0.004 . 1 . . . . . 92 GLN H . 51702 1 259 . 1 . 1 94 94 GLN CA C 13 58.672 0.005 . 1 . . . . . 92 GLN CA . 51702 1 260 . 1 . 1 94 94 GLN N N 15 121.207 0.306 . 1 . . . . . 92 GLN N . 51702 1 261 . 1 . 1 95 95 LEU H H 1 8.842 0.001 . 1 . . . . . 93 LEU H . 51702 1 262 . 1 . 1 95 95 LEU CA C 13 58.045 0.004 . 1 . . . . . 93 LEU CA . 51702 1 263 . 1 . 1 95 95 LEU N N 15 122.873 0.012 . 1 . . . . . 93 LEU N . 51702 1 264 . 1 . 1 96 96 CYS H H 1 8.144 0.006 . 1 . . . . . 94 CYS H . 51702 1 265 . 1 . 1 96 96 CYS CA C 13 63.722 0.007 . 1 . . . . . 94 CYS CA . 51702 1 266 . 1 . 1 96 96 CYS N N 15 119.377 0.063 . 1 . . . . . 94 CYS N . 51702 1 267 . 1 . 1 97 97 ASP H H 1 6.718 0.002 . 1 . . . . . 95 ASP H . 51702 1 268 . 1 . 1 97 97 ASP CA C 13 56.650 0.002 . 1 . . . . . 95 ASP CA . 51702 1 269 . 1 . 1 97 97 ASP N N 15 117.845 0.079 . 1 . . . . . 95 ASP N . 51702 1 270 . 1 . 1 98 98 ALA H H 1 7.699 0.000 . 1 . . . . . 96 ALA H . 51702 1 271 . 1 . 1 98 98 ALA CA C 13 55.428 0.018 . 1 . . . . . 96 ALA CA . 51702 1 272 . 1 . 1 98 98 ALA N N 15 117.978 0.041 . 1 . . . . . 96 ALA N . 51702 1 273 . 1 . 1 99 99 ALA H H 1 8.596 0.003 . 1 . . . . . 97 ALA H . 51702 1 274 . 1 . 1 99 99 ALA CA C 13 54.936 0.027 . 1 . . . . . 97 ALA CA . 51702 1 275 . 1 . 1 99 99 ALA N N 15 120.750 0.070 . 1 . . . . . 97 ALA N . 51702 1 276 . 1 . 1 100 100 ILE H H 1 7.242 0.004 . 1 . . . . . 98 ILE H . 51702 1 277 . 1 . 1 100 100 ILE CA C 13 63.648 0.022 . 1 . . . . . 98 ILE CA . 51702 1 278 . 1 . 1 100 100 ILE N N 15 111.320 0.058 . 1 . . . . . 98 ILE N . 51702 1 279 . 1 . 1 101 101 ARG H H 1 8.911 0.000 . 1 . . . . . 99 ARG H . 51702 1 280 . 1 . 1 101 101 ARG CA C 13 60.073 0.018 . 1 . . . . . 99 ARG CA . 51702 1 281 . 1 . 1 101 101 ARG N N 15 113.753 0.007 . 1 . . . . . 99 ARG N . 51702 1 282 . 1 . 1 102 102 TYR H H 1 7.330 0.002 . 1 . . . . . 100 TYR H . 51702 1 283 . 1 . 1 102 102 TYR CA C 13 57.746 0.000 . 1 . . . . . 100 TYR CA . 51702 1 284 . 1 . 1 102 102 TYR N N 15 112.105 0.076 . 1 . . . . . 100 TYR N . 51702 1 285 . 1 . 1 103 103 SER CA C 13 57.846 0.000 . 1 . . . . . 101 SER CA . 51702 1 286 . 1 . 1 104 104 ASP H H 1 7.476 0.000 . 1 . . . . . 102 ASP H . 51702 1 287 . 1 . 1 104 104 ASP CA C 13 57.001 0.005 . 1 . . . . . 102 ASP CA . 51702 1 288 . 1 . 1 104 104 ASP N N 15 123.648 0.046 . 1 . . . . . 102 ASP N . 51702 1 289 . 1 . 1 105 105 GLY N N 15 117.045 0.000 . 1 . . . . . 103 GLY N . 51702 1 290 . 1 . 1 106 106 THR H H 1 7.757 0.000 . 1 . . . . . 104 THR H . 51702 1 291 . 1 . 1 106 106 THR CA C 13 67.375 0.024 . 1 . . . . . 104 THR CA . 51702 1 292 . 1 . 1 106 106 THR N N 15 120.809 0.000 . 1 . . . . . 104 THR N . 51702 1 293 . 1 . 1 107 107 ALA H H 1 9.300 0.001 . 1 . . . . . 105 ALA H . 51702 1 294 . 1 . 1 107 107 ALA CA C 13 54.946 0.015 . 1 . . . . . 105 ALA CA . 51702 1 295 . 1 . 1 107 107 ALA N N 15 123.298 0.060 . 1 . . . . . 105 ALA N . 51702 1 296 . 1 . 1 108 108 ALA H H 1 7.150 0.001 . 1 . . . . . 106 ALA H . 51702 1 297 . 1 . 1 108 108 ALA CA C 13 54.665 0.012 . 1 . . . . . 106 ALA CA . 51702 1 298 . 1 . 1 108 108 ALA N N 15 115.591 0.000 . 1 . . . . . 106 ALA N . 51702 1 299 . 1 . 1 109 109 ASN CA C 13 55.830 0.040 . 1 . . . . . 107 ASN CA . 51702 1 300 . 1 . 1 109 109 ASN N N 15 119.595 0.029 . 1 . . . . . 107 ASN N . 51702 1 301 . 1 . 1 110 110 LEU H H 1 8.638 0.008 . 1 . . . . . 108 LEU H . 51702 1 302 . 1 . 1 110 110 LEU CA C 13 57.736 0.009 . 1 . . . . . 108 LEU CA . 51702 1 303 . 1 . 1 110 110 LEU N N 15 123.013 0.108 . 1 . . . . . 108 LEU N . 51702 1 304 . 1 . 1 111 111 LEU H H 1 8.000 0.008 . 1 . . . . . 109 LEU H . 51702 1 305 . 1 . 1 111 111 LEU CA C 13 57.623 0.001 . 1 . . . . . 109 LEU CA . 51702 1 306 . 1 . 1 111 111 LEU N N 15 122.173 0.082 . 1 . . . . . 109 LEU N . 51702 1 307 . 1 . 1 112 112 LEU H H 1 8.441 0.004 . 1 . . . . . 110 LEU H . 51702 1 308 . 1 . 1 112 112 LEU CA C 13 58.653 0.040 . 1 . . . . . 110 LEU CA . 51702 1 309 . 1 . 1 112 112 LEU N N 15 121.228 0.044 . 1 . . . . . 110 LEU N . 51702 1 310 . 1 . 1 113 113 ALA H H 1 7.442 0.003 . 1 . . . . . 111 ALA H . 51702 1 311 . 1 . 1 113 113 ALA CA C 13 54.014 0.008 . 1 . . . . . 111 ALA CA . 51702 1 312 . 1 . 1 113 113 ALA N N 15 119.314 0.089 . 1 . . . . . 111 ALA N . 51702 1 313 . 1 . 1 114 114 ASP H H 1 7.734 0.004 . 1 . . . . . 112 ASP H . 51702 1 314 . 1 . 1 114 114 ASP CA C 13 57.634 0.006 . 1 . . . . . 112 ASP CA . 51702 1 315 . 1 . 1 114 114 ASP N N 15 120.921 0.069 . 1 . . . . . 112 ASP N . 51702 1 316 . 1 . 1 115 115 LEU H H 1 7.914 0.005 . 1 . . . . . 113 LEU H . 51702 1 317 . 1 . 1 115 115 LEU CA C 13 57.099 0.036 . 1 . . . . . 113 LEU CA . 51702 1 318 . 1 . 1 115 115 LEU N N 15 117.885 0.086 . 1 . . . . . 113 LEU N . 51702 1 319 . 1 . 1 116 116 GLY H H 1 7.819 0.002 . 1 . . . . . 114 GLY H . 51702 1 320 . 1 . 1 116 116 GLY CA C 13 44.759 0.117 . 1 . . . . . 114 GLY CA . 51702 1 321 . 1 . 1 116 116 GLY N N 15 101.852 0.000 . 1 . . . . . 114 GLY N . 51702 1 322 . 1 . 1 117 117 GLY H H 1 7.850 0.000 . 1 . . . . . 115 GLY H . 51702 1 323 . 1 . 1 117 117 GLY CA C 13 44.651 0.000 . 1 . . . . . 115 GLY CA . 51702 1 324 . 1 . 1 117 117 GLY N N 15 109.004 0.529 . 1 . . . . . 115 GLY N . 51702 1 325 . 1 . 1 118 118 PRO CA C 13 64.129 0.000 . 1 . . . . . 116 PRO CA . 51702 1 326 . 1 . 1 119 119 GLY H H 1 8.851 0.001 . 1 . . . . . 117 GLY H . 51702 1 327 . 1 . 1 119 119 GLY CA C 13 45.844 0.000 . 1 . . . . . 117 GLY CA . 51702 1 328 . 1 . 1 119 119 GLY N N 15 112.650 0.005 . 1 . . . . . 117 GLY N . 51702 1 329 . 1 . 1 120 120 GLY H H 1 7.932 0.001 . 1 . . . . . 118 GLY H . 51702 1 330 . 1 . 1 120 120 GLY CA C 13 45.135 0.001 . 1 . . . . . 118 GLY CA . 51702 1 331 . 1 . 1 120 120 GLY N N 15 108.255 0.000 . 1 . . . . . 118 GLY N . 51702 1 332 . 1 . 1 121 121 GLY H H 1 8.189 0.008 . 1 . . . . . 119 GLY H . 51702 1 333 . 1 . 1 121 121 GLY CA C 13 48.610 0.014 . 1 . . . . . 119 GLY CA . 51702 1 334 . 1 . 1 121 121 GLY N N 15 110.482 0.072 . 1 . . . . . 119 GLY N . 51702 1 335 . 1 . 1 122 122 THR H H 1 8.316 0.004 . 1 . . . . . 120 THR H . 51702 1 336 . 1 . 1 122 122 THR CA C 13 66.228 0.013 . 1 . . . . . 120 THR CA . 51702 1 337 . 1 . 1 122 122 THR N N 15 112.885 0.059 . 1 . . . . . 120 THR N . 51702 1 338 . 1 . 1 123 123 ALA H H 1 7.552 0.001 . 1 . . . . . 121 ALA H . 51702 1 339 . 1 . 1 123 123 ALA CA C 13 54.948 0.017 . 1 . . . . . 121 ALA CA . 51702 1 340 . 1 . 1 123 123 ALA N N 15 126.749 0.074 . 1 . . . . . 121 ALA N . 51702 1 341 . 1 . 1 124 124 ALA H H 1 8.161 0.002 . 1 . . . . . 122 ALA H . 51702 1 342 . 1 . 1 124 124 ALA CA C 13 54.719 0.017 . 1 . . . . . 122 ALA CA . 51702 1 343 . 1 . 1 124 124 ALA N N 15 123.529 0.170 . 1 . . . . . 122 ALA N . 51702 1 344 . 1 . 1 125 125 PHE H H 1 8.834 0.003 . 1 . . . . . 123 PHE H . 51702 1 345 . 1 . 1 125 125 PHE CA C 13 61.737 0.009 . 1 . . . . . 123 PHE CA . 51702 1 346 . 1 . 1 125 125 PHE N N 15 120.609 0.071 . 1 . . . . . 123 PHE N . 51702 1 347 . 1 . 1 126 126 THR H H 1 8.203 0.000 . 1 . . . . . 124 THR H . 51702 1 348 . 1 . 1 126 126 THR CA C 13 68.513 0.001 . 1 . . . . . 124 THR CA . 51702 1 349 . 1 . 1 126 126 THR N N 15 118.132 0.028 . 1 . . . . . 124 THR N . 51702 1 350 . 1 . 1 127 127 GLY H H 1 8.332 0.001 . 1 . . . . . 125 GLY H . 51702 1 351 . 1 . 1 127 127 GLY CA C 13 46.855 0.019 . 1 . . . . . 125 GLY CA . 51702 1 352 . 1 . 1 127 127 GLY N N 15 107.340 0.000 . 1 . . . . . 125 GLY N . 51702 1 353 . 1 . 1 128 128 TYR H H 1 7.926 0.001 . 1 . . . . . 126 TYR H . 51702 1 354 . 1 . 1 128 128 TYR CA C 13 61.221 0.001 . 1 . . . . . 126 TYR CA . 51702 1 355 . 1 . 1 128 128 TYR N N 15 125.313 0.018 . 1 . . . . . 126 TYR N . 51702 1 356 . 1 . 1 129 129 LEU H H 1 7.465 0.002 . 1 . . . . . 127 LEU H . 51702 1 357 . 1 . 1 129 129 LEU CA C 13 58.663 0.029 . 1 . . . . . 127 LEU CA . 51702 1 358 . 1 . 1 129 129 LEU N N 15 119.723 0.021 . 1 . . . . . 127 LEU N . 51702 1 359 . 1 . 1 130 130 ARG H H 1 8.125 0.003 . 1 . . . . . 128 ARG H . 51702 1 360 . 1 . 1 130 130 ARG CA C 13 57.746 0.033 . 1 . . . . . 128 ARG CA . 51702 1 361 . 1 . 1 130 130 ARG N N 15 118.326 0.013 . 1 . . . . . 128 ARG N . 51702 1 362 . 1 . 1 131 131 SER H H 1 7.799 0.003 . 1 . . . . . 129 SER H . 51702 1 363 . 1 . 1 131 131 SER CA C 13 61.360 0.014 . 1 . . . . . 129 SER CA . 51702 1 364 . 1 . 1 131 131 SER N N 15 119.286 0.020 . 1 . . . . . 129 SER N . 51702 1 365 . 1 . 1 132 132 LEU H H 1 6.983 0.003 . 1 . . . . . 130 LEU H . 51702 1 366 . 1 . 1 132 132 LEU CA C 13 54.101 0.002 . 1 . . . . . 130 LEU CA . 51702 1 367 . 1 . 1 132 132 LEU N N 15 122.134 0.002 . 1 . . . . . 130 LEU N . 51702 1 368 . 1 . 1 133 133 GLY H H 1 7.673 0.005 . 1 . . . . . 131 GLY H . 51702 1 369 . 1 . 1 133 133 GLY CA C 13 44.904 0.013 . 1 . . . . . 131 GLY CA . 51702 1 370 . 1 . 1 133 133 GLY N N 15 107.010 0.078 . 1 . . . . . 131 GLY N . 51702 1 371 . 1 . 1 134 134 ASP H H 1 7.375 0.003 . 1 . . . . . 132 ASP H . 51702 1 372 . 1 . 1 134 134 ASP CA C 13 52.541 0.004 . 1 . . . . . 132 ASP CA . 51702 1 373 . 1 . 1 134 134 ASP N N 15 120.052 0.065 . 1 . . . . . 132 ASP N . 51702 1 374 . 1 . 1 135 135 THR H H 1 8.043 0.001 . 1 . . . . . 133 THR H . 51702 1 375 . 1 . 1 135 135 THR CA C 13 61.510 0.040 . 1 . . . . . 133 THR CA . 51702 1 376 . 1 . 1 135 135 THR N N 15 115.177 0.071 . 1 . . . . . 133 THR N . 51702 1 377 . 1 . 1 136 136 VAL H H 1 8.664 0.002 . 1 . . . . . 134 VAL H . 51702 1 378 . 1 . 1 136 136 VAL CA C 13 63.613 0.023 . 1 . . . . . 134 VAL CA . 51702 1 379 . 1 . 1 136 136 VAL N N 15 122.948 0.090 . 1 . . . . . 134 VAL N . 51702 1 380 . 1 . 1 137 137 SER H H 1 9.617 0.000 . 1 . . . . . 135 SER H . 51702 1 381 . 1 . 1 137 137 SER CA C 13 59.910 0.013 . 1 . . . . . 135 SER CA . 51702 1 382 . 1 . 1 137 137 SER N N 15 122.762 0.035 . 1 . . . . . 135 SER N . 51702 1 383 . 1 . 1 138 138 ARG H H 1 8.898 0.002 . 1 . . . . . 136 ARG H . 51702 1 384 . 1 . 1 138 138 ARG CA C 13 55.997 0.016 . 1 . . . . . 136 ARG CA . 51702 1 385 . 1 . 1 138 138 ARG N N 15 116.699 0.140 . 1 . . . . . 136 ARG N . 51702 1 386 . 1 . 1 139 139 LEU H H 1 7.413 0.002 . 1 . . . . . 137 LEU H . 51702 1 387 . 1 . 1 139 139 LEU CA C 13 54.026 0.019 . 1 . . . . . 137 LEU CA . 51702 1 388 . 1 . 1 139 139 LEU N N 15 121.709 0.016 . 1 . . . . . 137 LEU N . 51702 1 389 . 1 . 1 140 140 ASP H H 1 9.015 0.002 . 1 . . . . . 138 ASP H . 51702 1 390 . 1 . 1 140 140 ASP CA C 13 54.663 0.108 . 1 . . . . . 138 ASP CA . 51702 1 391 . 1 . 1 140 140 ASP N N 15 124.294 0.250 . 1 . . . . . 138 ASP N . 51702 1 392 . 1 . 1 141 141 ALA H H 1 7.826 0.005 . 1 . . . . . 139 ALA H . 51702 1 393 . 1 . 1 141 141 ALA CA C 13 50.344 0.009 . 1 . . . . . 139 ALA CA . 51702 1 394 . 1 . 1 141 141 ALA N N 15 124.452 0.066 . 1 . . . . . 139 ALA N . 51702 1 395 . 1 . 1 142 142 GLU H H 1 7.596 0.002 . 1 . . . . . 140 GLU H . 51702 1 396 . 1 . 1 142 142 GLU CA C 13 53.939 0.024 . 1 . . . . . 140 GLU CA . 51702 1 397 . 1 . 1 142 142 GLU N N 15 113.508 0.062 . 1 . . . . . 140 GLU N . 51702 1 398 . 1 . 1 143 143 GLU H H 1 9.073 0.002 . 1 . . . . . 141 GLU H . 51702 1 399 . 1 . 1 143 143 GLU CA C 13 55.782 0.000 . 1 . . . . . 141 GLU CA . 51702 1 400 . 1 . 1 143 143 GLU N N 15 118.862 0.028 . 1 . . . . . 141 GLU N . 51702 1 401 . 1 . 1 144 144 PRO CA C 13 63.888 0.000 . 1 . . . . . 142 PRO CA . 51702 1 402 . 1 . 1 145 145 GLU H H 1 8.441 0.001 . 1 . . . . . 143 GLU H . 51702 1 403 . 1 . 1 145 145 GLU CA C 13 61.944 0.019 . 1 . . . . . 143 GLU CA . 51702 1 404 . 1 . 1 145 145 GLU N N 15 127.184 0.017 . 1 . . . . . 143 GLU N . 51702 1 405 . 1 . 1 146 146 LEU H H 1 8.025 0.004 . 1 . . . . . 144 LEU H . 51702 1 406 . 1 . 1 146 146 LEU CA C 13 57.815 0.064 . 1 . . . . . 144 LEU CA . 51702 1 407 . 1 . 1 146 146 LEU N N 15 116.221 0.020 . 1 . . . . . 144 LEU N . 51702 1 408 . 1 . 1 147 147 ASN H H 1 7.703 0.000 . 1 . . . . . 145 ASN H . 51702 1 409 . 1 . 1 147 147 ASN CA C 13 54.818 0.016 . 1 . . . . . 145 ASN CA . 51702 1 410 . 1 . 1 147 147 ASN N N 15 119.228 0.006 . 1 . . . . . 145 ASN N . 51702 1 411 . 1 . 1 148 148 ARG H H 1 7.433 0.004 . 1 . . . . . 146 ARG H . 51702 1 412 . 1 . 1 148 148 ARG CA C 13 57.112 0.012 . 1 . . . . . 146 ARG CA . 51702 1 413 . 1 . 1 148 148 ARG N N 15 115.753 0.160 . 1 . . . . . 146 ARG N . 51702 1 414 . 1 . 1 149 149 ASP H H 1 8.721 0.003 . 1 . . . . . 147 ASP H . 51702 1 415 . 1 . 1 149 149 ASP CA C 13 54.579 0.000 . 1 . . . . . 147 ASP CA . 51702 1 416 . 1 . 1 149 149 ASP N N 15 122.582 0.036 . 1 . . . . . 147 ASP N . 51702 1 417 . 1 . 1 151 151 PRO CA C 13 63.506 0.000 . 1 . . . . . 149 PRO CA . 51702 1 418 . 1 . 1 152 152 GLY H H 1 8.361 0.003 . 1 . . . . . 150 GLY H . 51702 1 419 . 1 . 1 152 152 GLY CA C 13 44.902 0.016 . 1 . . . . . 150 GLY CA . 51702 1 420 . 1 . 1 152 152 GLY N N 15 112.684 0.029 . 1 . . . . . 150 GLY N . 51702 1 421 . 1 . 1 153 153 ASP H H 1 7.293 0.003 . 1 . . . . . 151 ASP H . 51702 1 422 . 1 . 1 153 153 ASP CA C 13 53.856 0.008 . 1 . . . . . 151 ASP CA . 51702 1 423 . 1 . 1 153 153 ASP N N 15 122.686 0.066 . 1 . . . . . 151 ASP N . 51702 1 424 . 1 . 1 154 154 GLU H H 1 8.545 0.004 . 1 . . . . . 152 GLU H . 51702 1 425 . 1 . 1 154 154 GLU CA C 13 57.395 0.012 . 1 . . . . . 152 GLU CA . 51702 1 426 . 1 . 1 154 154 GLU N N 15 124.253 0.063 . 1 . . . . . 152 GLU N . 51702 1 427 . 1 . 1 155 155 ARG H H 1 8.606 0.004 . 1 . . . . . 153 ARG H . 51702 1 428 . 1 . 1 155 155 ARG CA C 13 57.491 0.025 . 1 . . . . . 153 ARG CA . 51702 1 429 . 1 . 1 155 155 ARG N N 15 122.465 0.047 . 1 . . . . . 153 ARG N . 51702 1 430 . 1 . 1 156 156 ASN H H 1 8.679 0.001 . 1 . . . . . 154 ASN H . 51702 1 431 . 1 . 1 156 156 ASN CA C 13 55.439 0.008 . 1 . . . . . 154 ASN CA . 51702 1 432 . 1 . 1 156 156 ASN N N 15 110.437 0.009 . 1 . . . . . 154 ASN N . 51702 1 433 . 1 . 1 157 157 THR H H 1 7.351 0.002 . 1 . . . . . 155 THR H . 51702 1 434 . 1 . 1 157 157 THR CA C 13 60.181 0.017 . 1 . . . . . 155 THR CA . 51702 1 435 . 1 . 1 157 157 THR N N 15 105.878 0.163 . 1 . . . . . 155 THR N . 51702 1 436 . 1 . 1 158 158 THR H H 1 8.190 0.000 . 1 . . . . . 156 THR H . 51702 1 437 . 1 . 1 158 158 THR CA C 13 57.669 0.000 . 1 . . . . . 156 THR CA . 51702 1 438 . 1 . 1 158 158 THR N N 15 114.079 0.049 . 1 . . . . . 156 THR N . 51702 1 439 . 1 . 1 159 159 THR H H 1 8.531 0.001 . 1 . . . . . 157 THR H . 51702 1 440 . 1 . 1 159 159 THR CA C 13 57.669 0.000 . 1 . . . . . 157 THR CA . 51702 1 441 . 1 . 1 159 159 THR N N 15 111.490 0.041 . 1 . . . . . 157 THR N . 51702 1 442 . 1 . 1 160 160 PRO CA C 13 65.940 0.000 . 1 . . . . . 158 PRO CA . 51702 1 443 . 1 . 1 161 161 HIS H H 1 8.256 0.003 . 1 . . . . . 159 HIS H . 51702 1 444 . 1 . 1 161 161 HIS CA C 13 55.677 0.043 . 1 . . . . . 159 HIS CA . 51702 1 445 . 1 . 1 161 161 HIS N N 15 112.131 0.064 . 1 . . . . . 159 HIS N . 51702 1 446 . 1 . 1 162 162 ALA H H 1 8.112 0.002 . 1 . . . . . 160 ALA H . 51702 1 447 . 1 . 1 162 162 ALA CA C 13 55.128 0.033 . 1 . . . . . 160 ALA CA . 51702 1 448 . 1 . 1 162 162 ALA N N 15 120.710 0.159 . 1 . . . . . 160 ALA N . 51702 1 449 . 1 . 1 163 163 ILE H H 1 8.283 0.001 . 1 . . . . . 161 ILE H . 51702 1 450 . 1 . 1 163 163 ILE CA C 13 61.633 0.025 . 1 . . . . . 161 ILE CA . 51702 1 451 . 1 . 1 163 163 ILE N N 15 116.798 0.049 . 1 . . . . . 161 ILE N . 51702 1 452 . 1 . 1 164 164 ALA H H 1 7.783 0.004 . 1 . . . . . 162 ALA H . 51702 1 453 . 1 . 1 164 164 ALA CA C 13 55.130 0.006 . 1 . . . . . 162 ALA CA . 51702 1 454 . 1 . 1 164 164 ALA N N 15 124.704 0.098 . 1 . . . . . 162 ALA N . 51702 1 455 . 1 . 1 165 165 LEU H H 1 7.382 0.001 . 1 . . . . . 163 LEU H . 51702 1 456 . 1 . 1 165 165 LEU CA C 13 57.715 0.000 . 1 . . . . . 163 LEU CA . 51702 1 457 . 1 . 1 165 165 LEU N N 15 116.225 0.075 . 1 . . . . . 163 LEU N . 51702 1 458 . 1 . 1 166 166 VAL H H 1 7.678 0.002 . 1 . . . . . 164 VAL H . 51702 1 459 . 1 . 1 166 166 VAL CA C 13 67.480 0.002 . 1 . . . . . 164 VAL CA . 51702 1 460 . 1 . 1 166 166 VAL N N 15 121.567 0.103 . 1 . . . . . 164 VAL N . 51702 1 461 . 1 . 1 167 167 LEU H H 1 8.487 0.000 . 1 . . . . . 165 LEU H . 51702 1 462 . 1 . 1 167 167 LEU CA C 13 57.906 0.014 . 1 . . . . . 165 LEU CA . 51702 1 463 . 1 . 1 167 167 LEU N N 15 120.168 0.019 . 1 . . . . . 165 LEU N . 51702 1 464 . 1 . 1 168 168 GLN H H 1 8.690 0.000 . 1 . . . . . 166 GLN H . 51702 1 465 . 1 . 1 168 168 GLN CA C 13 60.433 0.038 . 1 . . . . . 166 GLN CA . 51702 1 466 . 1 . 1 168 168 GLN N N 15 117.212 0.058 . 1 . . . . . 166 GLN N . 51702 1 467 . 1 . 1 169 169 GLN H H 1 7.485 0.001 . 1 . . . . . 167 GLN H . 51702 1 468 . 1 . 1 169 169 GLN CA C 13 59.675 0.005 . 1 . . . . . 167 GLN CA . 51702 1 469 . 1 . 1 169 169 GLN N N 15 117.475 0.037 . 1 . . . . . 167 GLN N . 51702 1 470 . 1 . 1 170 170 LEU H H 1 7.680 0.001 . 1 . . . . . 168 LEU H . 51702 1 471 . 1 . 1 170 170 LEU CA C 13 57.833 0.019 . 1 . . . . . 168 LEU CA . 51702 1 472 . 1 . 1 170 170 LEU N N 15 114.124 0.061 . 1 . . . . . 168 LEU N . 51702 1 473 . 1 . 1 171 171 VAL H H 1 7.954 0.004 . 1 . . . . . 169 VAL H . 51702 1 474 . 1 . 1 171 171 VAL CA C 13 64.688 0.013 . 1 . . . . . 169 VAL CA . 51702 1 475 . 1 . 1 171 171 VAL N N 15 114.104 0.049 . 1 . . . . . 169 VAL N . 51702 1 476 . 1 . 1 172 172 LEU H H 1 7.618 0.000 . 1 . . . . . 170 LEU H . 51702 1 477 . 1 . 1 172 172 LEU CA C 13 54.203 0.022 . 1 . . . . . 170 LEU CA . 51702 1 478 . 1 . 1 172 172 LEU N N 15 116.265 0.045 . 1 . . . . . 170 LEU N . 51702 1 479 . 1 . 1 173 173 GLY H H 1 7.257 0.001 . 1 . . . . . 171 GLY H . 51702 1 480 . 1 . 1 173 173 GLY CA C 13 44.402 0.003 . 1 . . . . . 171 GLY CA . 51702 1 481 . 1 . 1 173 173 GLY N N 15 109.283 0.006 . 1 . . . . . 171 GLY N . 51702 1 482 . 1 . 1 174 174 ASN H H 1 8.570 0.001 . 1 . . . . . 172 ASN H . 51702 1 483 . 1 . 1 174 174 ASN CA C 13 52.164 0.001 . 1 . . . . . 172 ASN CA . 51702 1 484 . 1 . 1 174 174 ASN N N 15 118.092 0.007 . 1 . . . . . 172 ASN N . 51702 1 485 . 1 . 1 175 175 ALA H H 1 7.132 0.001 . 1 . . . . . 173 ALA H . 51702 1 486 . 1 . 1 175 175 ALA CA C 13 55.290 0.046 . 1 . . . . . 173 ALA CA . 51702 1 487 . 1 . 1 175 175 ALA N N 15 122.062 0.016 . 1 . . . . . 173 ALA N . 51702 1 488 . 1 . 1 176 176 LEU H H 1 9.244 0.000 . 1 . . . . . 174 LEU H . 51702 1 489 . 1 . 1 176 176 LEU CA C 13 50.665 0.000 . 1 . . . . . 174 LEU CA . 51702 1 490 . 1 . 1 176 176 LEU N N 15 118.056 0.023 . 1 . . . . . 174 LEU N . 51702 1 491 . 1 . 1 178 178 PRO CA C 13 66.396 0.000 . 1 . . . . . 176 PRO CA . 51702 1 492 . 1 . 1 179 179 ASP H H 1 8.641 0.001 . 1 . . . . . 177 ASP H . 51702 1 493 . 1 . 1 179 179 ASP CA C 13 56.194 0.008 . 1 . . . . . 177 ASP CA . 51702 1 494 . 1 . 1 179 179 ASP N N 15 116.447 0.024 . 1 . . . . . 177 ASP N . 51702 1 495 . 1 . 1 180 180 LYS H H 1 7.755 0.004 . 1 . . . . . 178 LYS H . 51702 1 496 . 1 . 1 180 180 LYS CA C 13 59.480 0.100 . 1 . . . . . 178 LYS CA . 51702 1 497 . 1 . 1 180 180 LYS N N 15 122.186 0.062 . 1 . . . . . 178 LYS N . 51702 1 498 . 1 . 1 181 181 ARG H H 1 8.681 0.000 . 1 . . . . . 179 ARG H . 51702 1 499 . 1 . 1 181 181 ARG CA C 13 59.542 0.014 . 1 . . . . . 179 ARG CA . 51702 1 500 . 1 . 1 181 181 ARG N N 15 120.610 0.028 . 1 . . . . . 179 ARG N . 51702 1 501 . 1 . 1 182 182 ALA H H 1 7.815 0.001 . 1 . . . . . 180 ALA H . 51702 1 502 . 1 . 1 182 182 ALA CA C 13 54.731 0.011 . 1 . . . . . 180 ALA CA . 51702 1 503 . 1 . 1 182 182 ALA N N 15 120.704 0.004 . 1 . . . . . 180 ALA N . 51702 1 504 . 1 . 1 183 183 LEU H H 1 6.738 0.002 . 1 . . . . . 181 LEU H . 51702 1 505 . 1 . 1 183 183 LEU CA C 13 56.976 0.039 . 1 . . . . . 181 LEU CA . 51702 1 506 . 1 . 1 183 183 LEU N N 15 118.399 0.065 . 1 . . . . . 181 LEU N . 51702 1 507 . 1 . 1 184 184 LEU H H 1 6.799 0.003 . 1 . . . . . 182 LEU H . 51702 1 508 . 1 . 1 184 184 LEU CA C 13 58.598 0.013 . 1 . . . . . 182 LEU CA . 51702 1 509 . 1 . 1 184 184 LEU N N 15 116.947 0.054 . 1 . . . . . 182 LEU N . 51702 1 510 . 1 . 1 185 185 THR H H 1 8.042 0.001 . 1 . . . . . 183 THR H . 51702 1 511 . 1 . 1 185 185 THR CA C 13 66.998 0.008 . 1 . . . . . 183 THR CA . 51702 1 512 . 1 . 1 185 185 THR N N 15 111.472 0.017 . 1 . . . . . 183 THR N . 51702 1 513 . 1 . 1 186 186 ASP H H 1 7.529 0.001 . 1 . . . . . 184 ASP H . 51702 1 514 . 1 . 1 186 186 ASP CA C 13 57.457 0.016 . 1 . . . . . 184 ASP CA . 51702 1 515 . 1 . 1 186 186 ASP N N 15 121.137 0.025 . 1 . . . . . 184 ASP N . 51702 1 516 . 1 . 1 187 187 TRP H H 1 7.905 0.003 . 1 . . . . . 185 TRP H . 51702 1 517 . 1 . 1 187 187 TRP CA C 13 61.740 0.015 . 1 . . . . . 185 TRP CA . 51702 1 518 . 1 . 1 187 187 TRP N N 15 117.359 0.034 . 1 . . . . . 185 TRP N . 51702 1 519 . 1 . 1 188 188 MET H H 1 7.889 0.003 . 1 . . . . . 186 MET H . 51702 1 520 . 1 . 1 188 188 MET CA C 13 60.010 0.033 . 1 . . . . . 186 MET CA . 51702 1 521 . 1 . 1 188 188 MET N N 15 113.849 0.057 . 1 . . . . . 186 MET N . 51702 1 522 . 1 . 1 189 189 ALA H H 1 8.943 0.003 . 1 . . . . . 187 ALA H . 51702 1 523 . 1 . 1 189 189 ALA CA C 13 55.091 0.014 . 1 . . . . . 187 ALA CA . 51702 1 524 . 1 . 1 189 189 ALA N N 15 124.315 0.046 . 1 . . . . . 187 ALA N . 51702 1 525 . 1 . 1 190 190 ARG H H 1 7.465 0.002 . 1 . . . . . 188 ARG H . 51702 1 526 . 1 . 1 190 190 ARG CA C 13 55.147 0.002 . 1 . . . . . 188 ARG CA . 51702 1 527 . 1 . 1 190 190 ARG N N 15 115.461 0.061 . 1 . . . . . 188 ARG N . 51702 1 528 . 1 . 1 191 191 ASN H H 1 7.254 0.001 . 1 . . . . . 189 ASN H . 51702 1 529 . 1 . 1 191 191 ASN CA C 13 55.448 0.023 . 1 . . . . . 189 ASN CA . 51702 1 530 . 1 . 1 191 191 ASN N N 15 119.481 0.080 . 1 . . . . . 189 ASN N . 51702 1 531 . 1 . 1 192 192 THR H H 1 8.519 0.002 . 1 . . . . . 190 THR H . 51702 1 532 . 1 . 1 192 192 THR CA C 13 62.792 0.022 . 1 . . . . . 190 THR CA . 51702 1 533 . 1 . 1 192 192 THR N N 15 117.076 0.022 . 1 . . . . . 190 THR N . 51702 1 534 . 1 . 1 193 193 THR H H 1 7.525 0.000 . 1 . . . . . 191 THR H . 51702 1 535 . 1 . 1 193 193 THR CA C 13 63.550 0.045 . 1 . . . . . 191 THR CA . 51702 1 536 . 1 . 1 193 193 THR N N 15 111.174 0.002 . 1 . . . . . 191 THR N . 51702 1 537 . 1 . 1 194 194 GLY H H 1 8.425 0.001 . 1 . . . . . 192 GLY H . 51702 1 538 . 1 . 1 194 194 GLY CA C 13 46.112 0.005 . 1 . . . . . 192 GLY CA . 51702 1 539 . 1 . 1 194 194 GLY N N 15 111.553 0.011 . 1 . . . . . 192 GLY N . 51702 1 540 . 1 . 1 195 195 ALA H H 1 8.325 0.005 . 1 . . . . . 193 ALA H . 51702 1 541 . 1 . 1 195 195 ALA CA C 13 55.869 0.002 . 1 . . . . . 193 ALA CA . 51702 1 542 . 1 . 1 195 195 ALA N N 15 123.493 0.029 . 1 . . . . . 193 ALA N . 51702 1 543 . 1 . 1 196 196 LYS H H 1 8.217 0.004 . 1 . . . . . 194 LYS H . 51702 1 544 . 1 . 1 196 196 LYS CA C 13 55.197 0.000 . 1 . . . . . 194 LYS CA . 51702 1 545 . 1 . 1 196 196 LYS N N 15 111.333 0.048 . 1 . . . . . 194 LYS N . 51702 1 546 . 1 . 1 197 197 ARG H H 1 6.828 0.002 . 1 . . . . . 195 ARG H . 51702 1 547 . 1 . 1 197 197 ARG CA C 13 54.023 0.010 . 1 . . . . . 195 ARG CA . 51702 1 548 . 1 . 1 197 197 ARG N N 15 116.814 0.112 . 1 . . . . . 195 ARG N . 51702 1 549 . 1 . 1 198 198 ILE H H 1 8.523 0.003 . 1 . . . . . 196 ILE H . 51702 1 550 . 1 . 1 198 198 ILE CA C 13 66.979 0.008 . 1 . . . . . 196 ILE CA . 51702 1 551 . 1 . 1 198 198 ILE N N 15 125.556 0.008 . 1 . . . . . 196 ILE N . 51702 1 552 . 1 . 1 199 199 ARG H H 1 9.675 0.002 . 1 . . . . . 197 ARG H . 51702 1 553 . 1 . 1 199 199 ARG CA C 13 58.715 0.014 . 1 . . . . . 197 ARG CA . 51702 1 554 . 1 . 1 199 199 ARG N N 15 118.726 0.025 . 1 . . . . . 197 ARG N . 51702 1 555 . 1 . 1 200 200 ALA H H 1 6.798 0.000 . 1 . . . . . 198 ALA H . 51702 1 556 . 1 . 1 200 200 ALA CA C 13 53.231 0.016 . 1 . . . . . 198 ALA CA . 51702 1 557 . 1 . 1 200 200 ALA N N 15 118.637 0.056 . 1 . . . . . 198 ALA N . 51702 1 558 . 1 . 1 201 201 GLY H H 1 7.900 0.001 . 1 . . . . . 199 GLY H . 51702 1 559 . 1 . 1 201 201 GLY CA C 13 44.868 0.004 . 1 . . . . . 199 GLY CA . 51702 1 560 . 1 . 1 201 201 GLY N N 15 104.373 0.015 . 1 . . . . . 199 GLY N . 51702 1 561 . 1 . 1 202 202 PHE H H 1 6.881 0.001 . 1 . . . . . 200 PHE H . 51702 1 562 . 1 . 1 202 202 PHE CA C 13 55.429 0.000 . 1 . . . . . 200 PHE CA . 51702 1 563 . 1 . 1 202 202 PHE N N 15 118.392 0.014 . 1 . . . . . 200 PHE N . 51702 1 564 . 1 . 1 203 203 PRO CA C 13 62.330 0.000 . 1 . . . . . 201 PRO CA . 51702 1 565 . 1 . 1 204 204 ALA H H 1 8.490 0.001 . 1 . . . . . 202 ALA H . 51702 1 566 . 1 . 1 204 204 ALA CA C 13 54.884 0.007 . 1 . . . . . 202 ALA CA . 51702 1 567 . 1 . 1 204 204 ALA N N 15 121.654 0.053 . 1 . . . . . 202 ALA N . 51702 1 568 . 1 . 1 205 205 ASP H H 1 8.617 0.219 . 1 . . . . . 203 ASP H . 51702 1 569 . 1 . 1 205 205 ASP CA C 13 53.666 0.005 . 1 . . . . . 203 ASP CA . 51702 1 570 . 1 . 1 205 205 ASP N N 15 112.379 0.069 . 1 . . . . . 203 ASP N . 51702 1 571 . 1 . 1 206 206 TRP H H 1 8.377 0.001 . 1 . . . . . 204 TRP H . 51702 1 572 . 1 . 1 206 206 TRP CA C 13 57.728 0.007 . 1 . . . . . 204 TRP CA . 51702 1 573 . 1 . 1 206 206 TRP N N 15 122.306 0.006 . 1 . . . . . 204 TRP N . 51702 1 574 . 1 . 1 207 207 LYS H H 1 8.494 0.004 . 1 . . . . . 205 LYS H . 51702 1 575 . 1 . 1 207 207 LYS CA C 13 55.854 0.002 . 1 . . . . . 205 LYS CA . 51702 1 576 . 1 . 1 207 207 LYS N N 15 125.182 0.042 . 1 . . . . . 205 LYS N . 51702 1 577 . 1 . 1 208 208 VAL H H 1 8.214 0.003 . 1 . . . . . 206 VAL H . 51702 1 578 . 1 . 1 208 208 VAL CA C 13 61.913 0.013 . 1 . . . . . 206 VAL CA . 51702 1 579 . 1 . 1 208 208 VAL N N 15 123.565 0.059 . 1 . . . . . 206 VAL N . 51702 1 580 . 1 . 1 209 209 ILE H H 1 8.918 0.001 . 1 . . . . . 207 ILE H . 51702 1 581 . 1 . 1 209 209 ILE CA C 13 59.166 0.002 . 1 . . . . . 207 ILE CA . 51702 1 582 . 1 . 1 209 209 ILE N N 15 123.412 0.007 . 1 . . . . . 207 ILE N . 51702 1 583 . 1 . 1 210 210 ASP H H 1 7.852 0.001 . 1 . . . . . 208 ASP H . 51702 1 584 . 1 . 1 210 210 ASP CA C 13 54.017 0.000 . 1 . . . . . 208 ASP CA . 51702 1 585 . 1 . 1 210 210 ASP N N 15 121.146 0.009 . 1 . . . . . 208 ASP N . 51702 1 586 . 1 . 1 211 211 LYS H H 1 8.395 0.004 . 1 . . . . . 209 LYS H . 51702 1 587 . 1 . 1 211 211 LYS CA C 13 54.646 0.000 . 1 . . . . . 209 LYS CA . 51702 1 588 . 1 . 1 211 211 LYS N N 15 113.435 0.050 . 1 . . . . . 209 LYS N . 51702 1 589 . 1 . 1 212 212 THR CA C 13 61.952 0.000 . 1 . . . . . 210 THR CA . 51702 1 590 . 1 . 1 213 213 GLY H H 1 7.466 0.003 . 1 . . . . . 211 GLY H . 51702 1 591 . 1 . 1 213 213 GLY CA C 13 48.785 0.000 . 1 . . . . . 211 GLY CA . 51702 1 592 . 1 . 1 213 213 GLY N N 15 102.302 0.209 . 1 . . . . . 211 GLY N . 51702 1 593 . 1 . 1 214 214 THR CA C 13 63.084 0.000 . 1 . . . . . 212 THR CA . 51702 1 594 . 1 . 1 215 215 GLY H H 1 8.713 0.001 . 1 . . . . . 213 GLY H . 51702 1 595 . 1 . 1 215 215 GLY CA C 13 46.147 0.004 . 1 . . . . . 213 GLY CA . 51702 1 596 . 1 . 1 215 215 GLY N N 15 113.596 0.038 . 1 . . . . . 213 GLY N . 51702 1 597 . 1 . 1 216 216 ASP H H 1 7.097 0.004 . 1 . . . . . 214 ASP H . 51702 1 598 . 1 . 1 216 216 ASP CA C 13 55.083 0.019 . 1 . . . . . 214 ASP CA . 51702 1 599 . 1 . 1 216 216 ASP N N 15 118.783 0.055 . 1 . . . . . 214 ASP N . 51702 1 600 . 1 . 1 217 217 TYR H H 1 8.450 0.004 . 1 . . . . . 215 TYR H . 51702 1 601 . 1 . 1 217 217 TYR CA C 13 58.745 0.008 . 1 . . . . . 215 TYR CA . 51702 1 602 . 1 . 1 217 217 TYR N N 15 108.428 0.055 . 1 . . . . . 215 TYR N . 51702 1 603 . 1 . 1 218 218 GLY H H 1 7.925 0.001 . 1 . . . . . 216 GLY H . 51702 1 604 . 1 . 1 218 218 GLY CA C 13 46.823 0.016 . 1 . . . . . 216 GLY CA . 51702 1 605 . 1 . 1 218 218 GLY N N 15 103.722 0.035 . 1 . . . . . 216 GLY N . 51702 1 606 . 1 . 1 219 219 ARG H H 1 7.073 0.003 . 1 . . . . . 217 ARG H . 51702 1 607 . 1 . 1 219 219 ARG CA C 13 57.050 0.033 . 1 . . . . . 217 ARG CA . 51702 1 608 . 1 . 1 219 219 ARG N N 15 120.740 0.028 . 1 . . . . . 217 ARG N . 51702 1 609 . 1 . 1 220 220 ALA H H 1 7.844 0.001 . 1 . . . . . 218 ALA H . 51702 1 610 . 1 . 1 220 220 ALA CA C 13 52.154 0.013 . 1 . . . . . 218 ALA CA . 51702 1 611 . 1 . 1 220 220 ALA N N 15 121.759 0.016 . 1 . . . . . 218 ALA N . 51702 1 612 . 1 . 1 221 221 ASN H H 1 9.613 0.006 . 1 . . . . . 219 ASN H . 51702 1 613 . 1 . 1 221 221 ASN CA C 13 50.451 0.028 . 1 . . . . . 219 ASN CA . 51702 1 614 . 1 . 1 221 221 ASN N N 15 119.131 0.076 . 1 . . . . . 219 ASN N . 51702 1 615 . 1 . 1 222 222 ASP H H 1 9.685 0.002 . 1 . . . . . 220 ASP H . 51702 1 616 . 1 . 1 222 222 ASP CA C 13 55.668 0.004 . 1 . . . . . 220 ASP CA . 51702 1 617 . 1 . 1 222 222 ASP N N 15 123.079 0.005 . 1 . . . . . 220 ASP N . 51702 1 618 . 1 . 1 223 223 ILE H H 1 8.105 0.001 . 1 . . . . . 221 ILE H . 51702 1 619 . 1 . 1 223 223 ILE CA C 13 58.732 0.001 . 1 . . . . . 221 ILE CA . 51702 1 620 . 1 . 1 223 223 ILE N N 15 119.665 0.082 . 1 . . . . . 221 ILE N . 51702 1 621 . 1 . 1 224 224 ALA H H 1 9.120 0.000 . 1 . . . . . 222 ALA H . 51702 1 622 . 1 . 1 224 224 ALA CA C 13 50.630 0.002 . 1 . . . . . 222 ALA CA . 51702 1 623 . 1 . 1 224 224 ALA N N 15 124.997 0.009 . 1 . . . . . 222 ALA N . 51702 1 624 . 1 . 1 225 225 VAL H H 1 7.984 0.002 . 1 . . . . . 223 VAL H . 51702 1 625 . 1 . 1 225 225 VAL CA C 13 62.192 0.152 . 1 . . . . . 223 VAL CA . 51702 1 626 . 1 . 1 225 225 VAL N N 15 118.507 0.001 . 1 . . . . . 223 VAL N . 51702 1 627 . 1 . 1 226 226 VAL H H 1 8.845 0.007 . 1 . . . . . 224 VAL H . 51702 1 628 . 1 . 1 226 226 VAL CA C 13 57.449 0.000 . 1 . . . . . 224 VAL CA . 51702 1 629 . 1 . 1 226 226 VAL N N 15 120.700 0.046 . 1 . . . . . 224 VAL N . 51702 1 630 . 1 . 1 227 227 TRP H H 1 9.338 0.000 . 1 . . . . . 225 TRP H . 51702 1 631 . 1 . 1 227 227 TRP CA C 13 57.467 0.009 . 1 . . . . . 225 TRP CA . 51702 1 632 . 1 . 1 227 227 TRP N N 15 121.684 0.027 . 1 . . . . . 225 TRP N . 51702 1 633 . 1 . 1 228 228 SER H H 1 8.778 0.001 . 1 . . . . . 226 SER H . 51702 1 634 . 1 . 1 228 228 SER CA C 13 55.600 0.000 . 1 . . . . . 226 SER CA . 51702 1 635 . 1 . 1 228 228 SER N N 15 119.840 0.061 . 1 . . . . . 226 SER N . 51702 1 636 . 1 . 1 229 229 PRO CA C 13 64.699 0.000 . 1 . . . . . 227 PRO CA . 51702 1 637 . 1 . 1 230 230 THR H H 1 7.165 0.003 . 1 . . . . . 228 THR H . 51702 1 638 . 1 . 1 230 230 THR CA C 13 60.923 0.014 . 1 . . . . . 228 THR CA . 51702 1 639 . 1 . 1 230 230 THR N N 15 104.448 0.054 . 1 . . . . . 228 THR N . 51702 1 640 . 1 . 1 231 231 GLY H H 1 8.206 0.005 . 1 . . . . . 229 GLY H . 51702 1 641 . 1 . 1 231 231 GLY CA C 13 45.591 0.010 . 1 . . . . . 229 GLY CA . 51702 1 642 . 1 . 1 231 231 GLY N N 15 111.072 0.057 . 1 . . . . . 229 GLY N . 51702 1 643 . 1 . 1 232 232 VAL H H 1 7.569 0.001 . 1 . . . . . 230 VAL H . 51702 1 644 . 1 . 1 232 232 VAL CA C 13 60.581 0.000 . 1 . . . . . 230 VAL CA . 51702 1 645 . 1 . 1 232 232 VAL N N 15 124.337 0.014 . 1 . . . . . 230 VAL N . 51702 1 646 . 1 . 1 233 233 PRO CA C 13 60.588 0.000 . 1 . . . . . 231 PRO CA . 51702 1 647 . 1 . 1 234 234 TYR H H 1 8.779 0.000 . 1 . . . . . 232 TYR H . 51702 1 648 . 1 . 1 234 234 TYR CA C 13 56.112 0.058 . 1 . . . . . 232 TYR CA . 51702 1 649 . 1 . 1 234 234 TYR N N 15 116.092 0.010 . 1 . . . . . 232 TYR N . 51702 1 650 . 1 . 1 235 235 VAL H H 1 8.437 0.004 . 1 . . . . . 233 VAL H . 51702 1 651 . 1 . 1 235 235 VAL CA C 13 61.493 0.042 . 1 . . . . . 233 VAL CA . 51702 1 652 . 1 . 1 235 235 VAL N N 15 122.723 0.040 . 1 . . . . . 233 VAL N . 51702 1 653 . 1 . 1 236 236 VAL H H 1 8.658 0.003 . 1 . . . . . 234 VAL H . 51702 1 654 . 1 . 1 236 236 VAL CA C 13 60.665 0.002 . 1 . . . . . 234 VAL CA . 51702 1 655 . 1 . 1 236 236 VAL N N 15 122.106 0.046 . 1 . . . . . 234 VAL N . 51702 1 656 . 1 . 1 237 237 ALA H H 1 8.655 0.001 . 1 . . . . . 235 ALA H . 51702 1 657 . 1 . 1 237 237 ALA CA C 13 50.670 0.014 . 1 . . . . . 235 ALA CA . 51702 1 658 . 1 . 1 237 237 ALA N N 15 128.654 0.031 . 1 . . . . . 235 ALA N . 51702 1 659 . 1 . 1 238 238 VAL H H 1 8.375 0.001 . 1 . . . . . 236 VAL H . 51702 1 660 . 1 . 1 238 238 VAL CA C 13 60.388 0.011 . 1 . . . . . 236 VAL CA . 51702 1 661 . 1 . 1 238 238 VAL N N 15 118.819 0.027 . 1 . . . . . 236 VAL N . 51702 1 662 . 1 . 1 239 239 MET H H 1 9.223 0.000 . 1 . . . . . 237 MET H . 51702 1 663 . 1 . 1 239 239 MET CA C 13 53.833 0.024 . 1 . . . . . 237 MET CA . 51702 1 664 . 1 . 1 239 239 MET N N 15 125.348 0.069 . 1 . . . . . 237 MET N . 51702 1 665 . 1 . 1 240 240 SER H H 1 7.727 0.001 . 1 . . . . . 238 SER H . 51702 1 666 . 1 . 1 240 240 SER CA C 13 57.973 0.011 . 1 . . . . . 238 SER CA . 51702 1 667 . 1 . 1 240 240 SER N N 15 113.607 0.025 . 1 . . . . . 238 SER N . 51702 1 668 . 1 . 1 241 241 ASP H H 1 9.290 0.004 . 1 . . . . . 239 ASP H . 51702 1 669 . 1 . 1 241 241 ASP CA C 13 53.496 0.030 . 1 . . . . . 239 ASP CA . 51702 1 670 . 1 . 1 241 241 ASP N N 15 118.549 0.059 . 1 . . . . . 239 ASP N . 51702 1 671 . 1 . 1 242 242 ARG H H 1 8.319 0.001 . 1 . . . . . 240 ARG H . 51702 1 672 . 1 . 1 242 242 ARG CA C 13 54.649 0.030 . 1 . . . . . 240 ARG CA . 51702 1 673 . 1 . 1 242 242 ARG N N 15 118.410 0.009 . 1 . . . . . 240 ARG N . 51702 1 674 . 1 . 1 243 243 ALA H H 1 8.805 0.002 . 1 . . . . . 241 ALA H . 51702 1 675 . 1 . 1 243 243 ALA CA C 13 55.382 0.005 . 1 . . . . . 241 ALA CA . 51702 1 676 . 1 . 1 243 243 ALA N N 15 121.979 0.065 . 1 . . . . . 241 ALA N . 51702 1 677 . 1 . 1 244 244 GLY H H 1 8.418 0.004 . 1 . . . . . 242 GLY H . 51702 1 678 . 1 . 1 244 244 GLY CA C 13 46.087 0.044 . 1 . . . . . 242 GLY CA . 51702 1 679 . 1 . 1 244 244 GLY N N 15 105.906 0.000 . 1 . . . . . 242 GLY N . 51702 1 680 . 1 . 1 245 245 GLY H H 1 7.966 0.000 . 1 . . . . . 243 GLY H . 51702 1 681 . 1 . 1 245 245 GLY CA C 13 45.124 0.015 . 1 . . . . . 243 GLY CA . 51702 1 682 . 1 . 1 245 245 GLY N N 15 106.975 0.026 . 1 . . . . . 243 GLY N . 51702 1 683 . 1 . 1 246 246 GLY H H 1 7.680 0.003 . 1 . . . . . 244 GLY H . 51702 1 684 . 1 . 1 246 246 GLY CA C 13 44.269 0.034 . 1 . . . . . 244 GLY CA . 51702 1 685 . 1 . 1 246 246 GLY N N 15 107.291 0.052 . 1 . . . . . 244 GLY N . 51702 1 686 . 1 . 1 247 247 TYR H H 1 8.422 0.001 . 1 . . . . . 245 TYR H . 51702 1 687 . 1 . 1 247 247 TYR CA C 13 60.607 0.092 . 1 . . . . . 245 TYR CA . 51702 1 688 . 1 . 1 247 247 TYR N N 15 119.749 0.005 . 1 . . . . . 245 TYR N . 51702 1 689 . 1 . 1 248 248 ASP H H 1 7.900 0.010 . 1 . . . . . 246 ASP H . 51702 1 690 . 1 . 1 248 248 ASP CA C 13 52.474 0.012 . 1 . . . . . 246 ASP CA . 51702 1 691 . 1 . 1 248 248 ASP N N 15 116.957 0.124 . 1 . . . . . 246 ASP N . 51702 1 692 . 1 . 1 249 249 ALA H H 1 7.094 0.001 . 1 . . . . . 247 ALA H . 51702 1 693 . 1 . 1 249 249 ALA CA C 13 52.812 0.018 . 1 . . . . . 247 ALA CA . 51702 1 694 . 1 . 1 249 249 ALA N N 15 123.206 0.037 . 1 . . . . . 247 ALA N . 51702 1 695 . 1 . 1 250 250 GLU H H 1 8.498 0.003 . 1 . . . . . 248 GLU H . 51702 1 696 . 1 . 1 250 250 GLU CA C 13 54.640 0.000 . 1 . . . . . 248 GLU CA . 51702 1 697 . 1 . 1 250 250 GLU N N 15 124.373 0.049 . 1 . . . . . 248 GLU N . 51702 1 698 . 1 . 1 251 251 PRO CA C 13 62.177 0.000 . 1 . . . . . 249 PRO CA . 51702 1 699 . 1 . 1 252 252 ARG H H 1 8.806 0.004 . 1 . . . . . 250 ARG H . 51702 1 700 . 1 . 1 252 252 ARG CA C 13 52.614 0.047 . 1 . . . . . 250 ARG CA . 51702 1 701 . 1 . 1 252 252 ARG N N 15 122.258 0.036 . 1 . . . . . 250 ARG N . 51702 1 702 . 1 . 1 253 253 GLU H H 1 8.497 0.003 . 1 . . . . . 251 GLU H . 51702 1 703 . 1 . 1 253 253 GLU CA C 13 61.417 0.019 . 1 . . . . . 251 GLU CA . 51702 1 704 . 1 . 1 253 253 GLU N N 15 122.934 0.010 . 1 . . . . . 251 GLU N . 51702 1 705 . 1 . 1 254 254 ALA H H 1 8.582 0.003 . 1 . . . . . 252 ALA H . 51702 1 706 . 1 . 1 254 254 ALA CA C 13 54.453 0.022 . 1 . . . . . 252 ALA CA . 51702 1 707 . 1 . 1 254 254 ALA N N 15 118.607 0.050 . 1 . . . . . 252 ALA N . 51702 1 708 . 1 . 1 255 255 LEU H H 1 6.299 0.001 . 1 . . . . . 253 LEU H . 51702 1 709 . 1 . 1 255 255 LEU CA C 13 57.734 0.026 . 1 . . . . . 253 LEU CA . 51702 1 710 . 1 . 1 255 255 LEU N N 15 116.848 0.032 . 1 . . . . . 253 LEU N . 51702 1 711 . 1 . 1 256 256 LEU H H 1 6.722 0.000 . 1 . . . . . 254 LEU H . 51702 1 712 . 1 . 1 256 256 LEU CA C 13 58.647 0.010 . 1 . . . . . 254 LEU CA . 51702 1 713 . 1 . 1 256 256 LEU N N 15 116.560 0.024 . 1 . . . . . 254 LEU N . 51702 1 714 . 1 . 1 257 257 ALA H H 1 7.228 0.000 . 1 . . . . . 255 ALA H . 51702 1 715 . 1 . 1 257 257 ALA CA C 13 55.470 0.014 . 1 . . . . . 255 ALA CA . 51702 1 716 . 1 . 1 257 257 ALA N N 15 120.851 0.018 . 1 . . . . . 255 ALA N . 51702 1 717 . 1 . 1 258 258 GLU H H 1 8.433 0.000 . 1 . . . . . 256 GLU H . 51702 1 718 . 1 . 1 258 258 GLU CA C 13 61.010 0.015 . 1 . . . . . 256 GLU CA . 51702 1 719 . 1 . 1 258 258 GLU N N 15 118.002 0.004 . 1 . . . . . 256 GLU N . 51702 1 720 . 1 . 1 259 259 ALA H H 1 8.445 0.001 . 1 . . . . . 257 ALA H . 51702 1 721 . 1 . 1 259 259 ALA CA C 13 55.851 0.064 . 1 . . . . . 257 ALA CA . 51702 1 722 . 1 . 1 259 259 ALA N N 15 123.917 0.064 . 1 . . . . . 257 ALA N . 51702 1 723 . 1 . 1 260 260 ALA H H 1 8.177 0.003 . 1 . . . . . 258 ALA H . 51702 1 724 . 1 . 1 260 260 ALA CA C 13 55.214 0.030 . 1 . . . . . 258 ALA CA . 51702 1 725 . 1 . 1 260 260 ALA N N 15 118.973 0.037 . 1 . . . . . 258 ALA N . 51702 1 726 . 1 . 1 261 261 THR H H 1 8.050 0.002 . 1 . . . . . 259 THR H . 51702 1 727 . 1 . 1 261 261 THR CA C 13 66.447 0.004 . 1 . . . . . 259 THR CA . 51702 1 728 . 1 . 1 261 261 THR N N 15 116.089 0.056 . 1 . . . . . 259 THR N . 51702 1 729 . 1 . 1 262 262 CYS H H 1 7.425 0.003 . 1 . . . . . 260 CYS H . 51702 1 730 . 1 . 1 262 262 CYS CA C 13 62.997 0.001 . 1 . . . . . 260 CYS CA . 51702 1 731 . 1 . 1 262 262 CYS N N 15 120.277 0.050 . 1 . . . . . 260 CYS N . 51702 1 732 . 1 . 1 263 263 VAL H H 1 7.336 0.000 . 1 . . . . . 261 VAL H . 51702 1 733 . 1 . 1 263 263 VAL CA C 13 66.547 0.009 . 1 . . . . . 261 VAL CA . 51702 1 734 . 1 . 1 263 263 VAL N N 15 118.855 0.014 . 1 . . . . . 261 VAL N . 51702 1 735 . 1 . 1 264 264 ALA H H 1 8.288 0.001 . 1 . . . . . 262 ALA H . 51702 1 736 . 1 . 1 264 264 ALA CA C 13 55.066 0.036 . 1 . . . . . 262 ALA CA . 51702 1 737 . 1 . 1 264 264 ALA N N 15 121.384 0.018 . 1 . . . . . 262 ALA N . 51702 1 738 . 1 . 1 265 265 GLY H H 1 7.155 0.005 . 1 . . . . . 263 GLY H . 51702 1 739 . 1 . 1 265 265 GLY CA C 13 46.131 0.099 . 1 . . . . . 263 GLY CA . 51702 1 740 . 1 . 1 265 265 GLY N N 15 100.563 0.000 . 1 . . . . . 263 GLY N . 51702 1 741 . 1 . 1 266 266 VAL H H 1 7.253 0.001 . 1 . . . . . 264 VAL H . 51702 1 742 . 1 . 1 266 266 VAL CA C 13 62.936 0.001 . 1 . . . . . 264 VAL CA . 51702 1 743 . 1 . 1 266 266 VAL N N 15 116.400 0.012 . 1 . . . . . 264 VAL N . 51702 1 744 . 1 . 1 267 267 LEU H H 1 7.064 0.000 . 1 . . . . . 265 LEU H . 51702 1 745 . 1 . 1 267 267 LEU CA C 13 55.069 0.020 . 1 . . . . . 265 LEU CA . 51702 1 746 . 1 . 1 267 267 LEU N N 15 119.716 0.030 . 1 . . . . . 265 LEU N . 51702 1 747 . 1 . 1 268 268 ALA H H 1 7.075 0.000 . 1 . . . . . 266 ALA H . 51702 1 748 . 1 . 1 268 268 ALA CA C 13 54.445 0.000 . 1 . . . . . 266 ALA CA . 51702 1 749 . 1 . 1 268 268 ALA N N 15 125.691 0.004 . 1 . . . . . 266 ALA N . 51702 1 stop_ save_