data_51617 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51617 _Entry.Title ; Nish P3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-06 _Entry.Accession_date 2022-09-06 _Entry.Last_release_date 2022-09-06 _Entry.Original_release_date 2022-09-06 _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 'Nishigahara Phosphoprotein Isoform 3' _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 Ashish Sethi . . . 0000-0003-4220-3597 51617 2 Paul Gooley . R. . . 51617 3 Abhinav Dubey . . . . 51617 4 Haribabu Arthanari . . . . 51617 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51617 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 202 51617 '15N chemical shifts' 66 51617 '1H chemical shifts' 66 51617 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 . . 2023-04-06 2022-09-06 update BMRB 'update entry citation' 51617 1 . . 2023-03-13 2022-09-06 original author 'original release' 51617 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51617 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36989298 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural insights into the multifunctionality of rabies virus P3 protein ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 120 _Citation.Journal_issue 14 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _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 e2217066120 _Citation.Page_last e2217066120 _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 Ashish Sethi A. . . . 51617 1 2 Stephen Rawlinson S. M. . . 51617 1 3 Abhinav Dubey A. . . . 51617 1 4 Ching-Seng Ang C. S. . . 51617 1 5 'Yoon Hee' Choi Y. H. . . 51617 1 6 Fei Yan F. . . . 51617 1 7 Kazuma Okada K. . . . 51617 1 8 Ashley Rozario A. M. . . 51617 1 9 Aaron Brice A. M. . . 51617 1 10 Naoto Ito N. . . . 51617 1 11 Nicholas Williamson N. A. . . 51617 1 12 Danny Hatters D. M. . . 51617 1 13 Toby Bell . . . . 51617 1 14 Haribabu Arthanari H. . . . 51617 1 15 Gregory Moseley G. W. . . 51617 1 16 Paul Gooley P. R. . . 51617 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51617 _Assembly.ID 1 _Assembly.Name 'Nish P3 homodimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Nish P3, chain 1' 1 $entity_1 . . yes native no no . . . 51617 1 2 'Nish P3, chain 2' 1 $entity_1 . . no native no no . . . 51617 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51617 _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 ; MSKIFVNPSAIRAGLADLEM AEETVDLINRNIEDNQAHLQ GEPIEVDSLPEDMSRLHLDD GKLPDLGRMSKAGEGRHQED FQMDEGEDPSLLFQSYLDNV GVQIVRQMRSGERFLKIWSQ TVEEIISYVTVNFPNPSGRS SEDKSTQTTSQEPKKETTST PSQRKSQSLKSRTMAQTASG PPSLEWSATNEEDDLSVEAE IAHQIAESFSKKYKFPSRSS GIFLYNFEQLKMNLDDIVKE AKNVPGVTRLAHDGSKLPLR CVLGWVALANSKKFQLLVEA NKLNKIMQDDLNRYASC ; _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 297 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation Cys297-Ser _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51617 1 2 . SER . 51617 1 3 . LYS . 51617 1 4 . ILE . 51617 1 5 . PHE . 51617 1 6 . VAL . 51617 1 7 . ASN . 51617 1 8 . PRO . 51617 1 9 . SER . 51617 1 10 . ALA . 51617 1 11 . ILE . 51617 1 12 . ARG . 51617 1 13 . ALA . 51617 1 14 . GLY . 51617 1 15 . LEU . 51617 1 16 . ALA . 51617 1 17 . ASP . 51617 1 18 . LEU . 51617 1 19 . GLU . 51617 1 20 . MET . 51617 1 21 . ALA . 51617 1 22 . GLU . 51617 1 23 . GLU . 51617 1 24 . THR . 51617 1 25 . VAL . 51617 1 26 . ASP . 51617 1 27 . LEU . 51617 1 28 . ILE . 51617 1 29 . ASN . 51617 1 30 . ARG . 51617 1 31 . ASN . 51617 1 32 . ILE . 51617 1 33 . GLU . 51617 1 34 . ASP . 51617 1 35 . ASN . 51617 1 36 . GLN . 51617 1 37 . ALA . 51617 1 38 . HIS . 51617 1 39 . LEU . 51617 1 40 . GLN . 51617 1 41 . GLY . 51617 1 42 . GLU . 51617 1 43 . PRO . 51617 1 44 . ILE . 51617 1 45 . GLU . 51617 1 46 . VAL . 51617 1 47 . ASP . 51617 1 48 . SER . 51617 1 49 . LEU . 51617 1 50 . PRO . 51617 1 51 . GLU . 51617 1 52 . ASP . 51617 1 53 . MET . 51617 1 54 . SER . 51617 1 55 . ARG . 51617 1 56 . LEU . 51617 1 57 . HIS . 51617 1 58 . LEU . 51617 1 59 . ASP . 51617 1 60 . ASP . 51617 1 61 . GLY . 51617 1 62 . LYS . 51617 1 63 . LEU . 51617 1 64 . PRO . 51617 1 65 . ASP . 51617 1 66 . LEU . 51617 1 67 . GLY . 51617 1 68 . ARG . 51617 1 69 . MET . 51617 1 70 . SER . 51617 1 71 . LYS . 51617 1 72 . ALA . 51617 1 73 . GLY . 51617 1 74 . GLU . 51617 1 75 . GLY . 51617 1 76 . ARG . 51617 1 77 . HIS . 51617 1 78 . GLN . 51617 1 79 . GLU . 51617 1 80 . ASP . 51617 1 81 . PHE . 51617 1 82 . GLN . 51617 1 83 . MET . 51617 1 84 . ASP . 51617 1 85 . GLU . 51617 1 86 . GLY . 51617 1 87 . GLU . 51617 1 88 . ASP . 51617 1 89 . PRO . 51617 1 90 . SER . 51617 1 91 . LEU . 51617 1 92 . LEU . 51617 1 93 . PHE . 51617 1 94 . GLN . 51617 1 95 . SER . 51617 1 96 . TYR . 51617 1 97 . LEU . 51617 1 98 . ASP . 51617 1 99 . ASN . 51617 1 100 . VAL . 51617 1 101 . GLY . 51617 1 102 . VAL . 51617 1 103 . GLN . 51617 1 104 . ILE . 51617 1 105 . VAL . 51617 1 106 . ARG . 51617 1 107 . GLN . 51617 1 108 . MET . 51617 1 109 . ARG . 51617 1 110 . SER . 51617 1 111 . GLY . 51617 1 112 . GLU . 51617 1 113 . ARG . 51617 1 114 . PHE . 51617 1 115 . LEU . 51617 1 116 . LYS . 51617 1 117 . ILE . 51617 1 118 . TRP . 51617 1 119 . SER . 51617 1 120 . GLN . 51617 1 121 . THR . 51617 1 122 . VAL . 51617 1 123 . GLU . 51617 1 124 . GLU . 51617 1 125 . ILE . 51617 1 126 . ILE . 51617 1 127 . SER . 51617 1 128 . TYR . 51617 1 129 . VAL . 51617 1 130 . THR . 51617 1 131 . VAL . 51617 1 132 . ASN . 51617 1 133 . PHE . 51617 1 134 . PRO . 51617 1 135 . ASN . 51617 1 136 . PRO . 51617 1 137 . SER . 51617 1 138 . GLY . 51617 1 139 . ARG . 51617 1 140 . SER . 51617 1 141 . SER . 51617 1 142 . GLU . 51617 1 143 . ASP . 51617 1 144 . LYS . 51617 1 145 . SER . 51617 1 146 . THR . 51617 1 147 . GLN . 51617 1 148 . THR . 51617 1 149 . THR . 51617 1 150 . SER . 51617 1 151 . GLN . 51617 1 152 . GLU . 51617 1 153 . PRO . 51617 1 154 . LYS . 51617 1 155 . LYS . 51617 1 156 . GLU . 51617 1 157 . THR . 51617 1 158 . THR . 51617 1 159 . SER . 51617 1 160 . THR . 51617 1 161 . PRO . 51617 1 162 . SER . 51617 1 163 . GLN . 51617 1 164 . ARG . 51617 1 165 . LYS . 51617 1 166 . SER . 51617 1 167 . GLN . 51617 1 168 . SER . 51617 1 169 . LEU . 51617 1 170 . LYS . 51617 1 171 . SER . 51617 1 172 . ARG . 51617 1 173 . THR . 51617 1 174 . MET . 51617 1 175 . ALA . 51617 1 176 . GLN . 51617 1 177 . THR . 51617 1 178 . ALA . 51617 1 179 . SER . 51617 1 180 . GLY . 51617 1 181 . PRO . 51617 1 182 . PRO . 51617 1 183 . SER . 51617 1 184 . LEU . 51617 1 185 . GLU . 51617 1 186 . TRP . 51617 1 187 . SER . 51617 1 188 . ALA . 51617 1 189 . THR . 51617 1 190 . ASN . 51617 1 191 . GLU . 51617 1 192 . GLU . 51617 1 193 . ASP . 51617 1 194 . ASP . 51617 1 195 . LEU . 51617 1 196 . SER . 51617 1 197 . VAL . 51617 1 198 . GLU . 51617 1 199 . ALA . 51617 1 200 . GLU . 51617 1 201 . ILE . 51617 1 202 . ALA . 51617 1 203 . HIS . 51617 1 204 . GLN . 51617 1 205 . ILE . 51617 1 206 . ALA . 51617 1 207 . GLU . 51617 1 208 . SER . 51617 1 209 . PHE . 51617 1 210 . SER . 51617 1 211 . LYS . 51617 1 212 . LYS . 51617 1 213 . TYR . 51617 1 214 . LYS . 51617 1 215 . PHE . 51617 1 216 . PRO . 51617 1 217 . SER . 51617 1 218 . ARG . 51617 1 219 . SER . 51617 1 220 . SER . 51617 1 221 . GLY . 51617 1 222 . ILE . 51617 1 223 . PHE . 51617 1 224 . LEU . 51617 1 225 . TYR . 51617 1 226 . ASN . 51617 1 227 . PHE . 51617 1 228 . GLU . 51617 1 229 . GLN . 51617 1 230 . LEU . 51617 1 231 . LYS . 51617 1 232 . MET . 51617 1 233 . ASN . 51617 1 234 . LEU . 51617 1 235 . ASP . 51617 1 236 . ASP . 51617 1 237 . ILE . 51617 1 238 . VAL . 51617 1 239 . LYS . 51617 1 240 . GLU . 51617 1 241 . ALA . 51617 1 242 . LYS . 51617 1 243 . ASN . 51617 1 244 . VAL . 51617 1 245 . PRO . 51617 1 246 . GLY . 51617 1 247 . VAL . 51617 1 248 . THR . 51617 1 249 . ARG . 51617 1 250 . LEU . 51617 1 251 . ALA . 51617 1 252 . HIS . 51617 1 253 . ASP . 51617 1 254 . GLY . 51617 1 255 . SER . 51617 1 256 . LYS . 51617 1 257 . LEU . 51617 1 258 . PRO . 51617 1 259 . LEU . 51617 1 260 . ARG . 51617 1 261 . CYS . 51617 1 262 . VAL . 51617 1 263 . LEU . 51617 1 264 . GLY . 51617 1 265 . TRP . 51617 1 266 . VAL . 51617 1 267 . ALA . 51617 1 268 . LEU . 51617 1 269 . ALA . 51617 1 270 . ASN . 51617 1 271 . SER . 51617 1 272 . LYS . 51617 1 273 . LYS . 51617 1 274 . PHE . 51617 1 275 . GLN . 51617 1 276 . LEU . 51617 1 277 . LEU . 51617 1 278 . VAL . 51617 1 279 . GLU . 51617 1 280 . ALA . 51617 1 281 . ASN . 51617 1 282 . LYS . 51617 1 283 . LEU . 51617 1 284 . ASN . 51617 1 285 . LYS . 51617 1 286 . ILE . 51617 1 287 . MET . 51617 1 288 . GLN . 51617 1 289 . ASP . 51617 1 290 . ASP . 51617 1 291 . LEU . 51617 1 292 . ASN . 51617 1 293 . ARG . 51617 1 294 . TYR . 51617 1 295 . ALA . 51617 1 296 . SER . 51617 1 297 . CYS . 51617 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51617 1 . SER 2 2 51617 1 . LYS 3 3 51617 1 . ILE 4 4 51617 1 . PHE 5 5 51617 1 . VAL 6 6 51617 1 . ASN 7 7 51617 1 . PRO 8 8 51617 1 . SER 9 9 51617 1 . ALA 10 10 51617 1 . ILE 11 11 51617 1 . ARG 12 12 51617 1 . ALA 13 13 51617 1 . GLY 14 14 51617 1 . LEU 15 15 51617 1 . ALA 16 16 51617 1 . ASP 17 17 51617 1 . LEU 18 18 51617 1 . GLU 19 19 51617 1 . MET 20 20 51617 1 . ALA 21 21 51617 1 . GLU 22 22 51617 1 . GLU 23 23 51617 1 . THR 24 24 51617 1 . VAL 25 25 51617 1 . ASP 26 26 51617 1 . LEU 27 27 51617 1 . ILE 28 28 51617 1 . ASN 29 29 51617 1 . ARG 30 30 51617 1 . ASN 31 31 51617 1 . ILE 32 32 51617 1 . GLU 33 33 51617 1 . ASP 34 34 51617 1 . ASN 35 35 51617 1 . GLN 36 36 51617 1 . ALA 37 37 51617 1 . HIS 38 38 51617 1 . LEU 39 39 51617 1 . GLN 40 40 51617 1 . GLY 41 41 51617 1 . GLU 42 42 51617 1 . PRO 43 43 51617 1 . ILE 44 44 51617 1 . GLU 45 45 51617 1 . VAL 46 46 51617 1 . ASP 47 47 51617 1 . SER 48 48 51617 1 . LEU 49 49 51617 1 . PRO 50 50 51617 1 . GLU 51 51 51617 1 . ASP 52 52 51617 1 . MET 53 53 51617 1 . SER 54 54 51617 1 . ARG 55 55 51617 1 . LEU 56 56 51617 1 . HIS 57 57 51617 1 . LEU 58 58 51617 1 . ASP 59 59 51617 1 . ASP 60 60 51617 1 . GLY 61 61 51617 1 . LYS 62 62 51617 1 . LEU 63 63 51617 1 . PRO 64 64 51617 1 . ASP 65 65 51617 1 . LEU 66 66 51617 1 . GLY 67 67 51617 1 . ARG 68 68 51617 1 . MET 69 69 51617 1 . SER 70 70 51617 1 . LYS 71 71 51617 1 . ALA 72 72 51617 1 . GLY 73 73 51617 1 . GLU 74 74 51617 1 . GLY 75 75 51617 1 . ARG 76 76 51617 1 . HIS 77 77 51617 1 . GLN 78 78 51617 1 . GLU 79 79 51617 1 . ASP 80 80 51617 1 . PHE 81 81 51617 1 . GLN 82 82 51617 1 . MET 83 83 51617 1 . ASP 84 84 51617 1 . GLU 85 85 51617 1 . GLY 86 86 51617 1 . GLU 87 87 51617 1 . ASP 88 88 51617 1 . PRO 89 89 51617 1 . SER 90 90 51617 1 . LEU 91 91 51617 1 . LEU 92 92 51617 1 . PHE 93 93 51617 1 . GLN 94 94 51617 1 . SER 95 95 51617 1 . TYR 96 96 51617 1 . LEU 97 97 51617 1 . ASP 98 98 51617 1 . ASN 99 99 51617 1 . VAL 100 100 51617 1 . GLY 101 101 51617 1 . VAL 102 102 51617 1 . GLN 103 103 51617 1 . ILE 104 104 51617 1 . VAL 105 105 51617 1 . ARG 106 106 51617 1 . GLN 107 107 51617 1 . MET 108 108 51617 1 . ARG 109 109 51617 1 . SER 110 110 51617 1 . GLY 111 111 51617 1 . GLU 112 112 51617 1 . ARG 113 113 51617 1 . PHE 114 114 51617 1 . LEU 115 115 51617 1 . LYS 116 116 51617 1 . ILE 117 117 51617 1 . TRP 118 118 51617 1 . SER 119 119 51617 1 . GLN 120 120 51617 1 . THR 121 121 51617 1 . VAL 122 122 51617 1 . GLU 123 123 51617 1 . GLU 124 124 51617 1 . ILE 125 125 51617 1 . ILE 126 126 51617 1 . SER 127 127 51617 1 . TYR 128 128 51617 1 . VAL 129 129 51617 1 . THR 130 130 51617 1 . VAL 131 131 51617 1 . ASN 132 132 51617 1 . PHE 133 133 51617 1 . PRO 134 134 51617 1 . ASN 135 135 51617 1 . PRO 136 136 51617 1 . SER 137 137 51617 1 . GLY 138 138 51617 1 . ARG 139 139 51617 1 . SER 140 140 51617 1 . SER 141 141 51617 1 . GLU 142 142 51617 1 . ASP 143 143 51617 1 . LYS 144 144 51617 1 . SER 145 145 51617 1 . THR 146 146 51617 1 . GLN 147 147 51617 1 . THR 148 148 51617 1 . THR 149 149 51617 1 . SER 150 150 51617 1 . GLN 151 151 51617 1 . GLU 152 152 51617 1 . PRO 153 153 51617 1 . LYS 154 154 51617 1 . LYS 155 155 51617 1 . GLU 156 156 51617 1 . THR 157 157 51617 1 . THR 158 158 51617 1 . SER 159 159 51617 1 . THR 160 160 51617 1 . PRO 161 161 51617 1 . SER 162 162 51617 1 . GLN 163 163 51617 1 . ARG 164 164 51617 1 . LYS 165 165 51617 1 . SER 166 166 51617 1 . GLN 167 167 51617 1 . SER 168 168 51617 1 . LEU 169 169 51617 1 . LYS 170 170 51617 1 . SER 171 171 51617 1 . ARG 172 172 51617 1 . THR 173 173 51617 1 . MET 174 174 51617 1 . ALA 175 175 51617 1 . GLN 176 176 51617 1 . THR 177 177 51617 1 . ALA 178 178 51617 1 . SER 179 179 51617 1 . GLY 180 180 51617 1 . PRO 181 181 51617 1 . PRO 182 182 51617 1 . SER 183 183 51617 1 . LEU 184 184 51617 1 . GLU 185 185 51617 1 . TRP 186 186 51617 1 . SER 187 187 51617 1 . ALA 188 188 51617 1 . THR 189 189 51617 1 . ASN 190 190 51617 1 . GLU 191 191 51617 1 . GLU 192 192 51617 1 . ASP 193 193 51617 1 . ASP 194 194 51617 1 . LEU 195 195 51617 1 . SER 196 196 51617 1 . VAL 197 197 51617 1 . GLU 198 198 51617 1 . ALA 199 199 51617 1 . GLU 200 200 51617 1 . ILE 201 201 51617 1 . ALA 202 202 51617 1 . HIS 203 203 51617 1 . GLN 204 204 51617 1 . ILE 205 205 51617 1 . ALA 206 206 51617 1 . GLU 207 207 51617 1 . SER 208 208 51617 1 . PHE 209 209 51617 1 . SER 210 210 51617 1 . LYS 211 211 51617 1 . LYS 212 212 51617 1 . TYR 213 213 51617 1 . LYS 214 214 51617 1 . PHE 215 215 51617 1 . PRO 216 216 51617 1 . SER 217 217 51617 1 . ARG 218 218 51617 1 . SER 219 219 51617 1 . SER 220 220 51617 1 . GLY 221 221 51617 1 . ILE 222 222 51617 1 . PHE 223 223 51617 1 . LEU 224 224 51617 1 . TYR 225 225 51617 1 . ASN 226 226 51617 1 . PHE 227 227 51617 1 . GLU 228 228 51617 1 . GLN 229 229 51617 1 . LEU 230 230 51617 1 . LYS 231 231 51617 1 . MET 232 232 51617 1 . ASN 233 233 51617 1 . LEU 234 234 51617 1 . ASP 235 235 51617 1 . ASP 236 236 51617 1 . ILE 237 237 51617 1 . VAL 238 238 51617 1 . LYS 239 239 51617 1 . GLU 240 240 51617 1 . ALA 241 241 51617 1 . LYS 242 242 51617 1 . ASN 243 243 51617 1 . VAL 244 244 51617 1 . PRO 245 245 51617 1 . GLY 246 246 51617 1 . VAL 247 247 51617 1 . THR 248 248 51617 1 . ARG 249 249 51617 1 . LEU 250 250 51617 1 . ALA 251 251 51617 1 . HIS 252 252 51617 1 . ASP 253 253 51617 1 . GLY 254 254 51617 1 . SER 255 255 51617 1 . LYS 256 256 51617 1 . LEU 257 257 51617 1 . PRO 258 258 51617 1 . LEU 259 259 51617 1 . ARG 260 260 51617 1 . CYS 261 261 51617 1 . VAL 262 262 51617 1 . LEU 263 263 51617 1 . GLY 264 264 51617 1 . TRP 265 265 51617 1 . VAL 266 266 51617 1 . ALA 267 267 51617 1 . LEU 268 268 51617 1 . ALA 269 269 51617 1 . ASN 270 270 51617 1 . SER 271 271 51617 1 . LYS 272 272 51617 1 . LYS 273 273 51617 1 . PHE 274 274 51617 1 . GLN 275 275 51617 1 . LEU 276 276 51617 1 . LEU 277 277 51617 1 . VAL 278 278 51617 1 . GLU 279 279 51617 1 . ALA 280 280 51617 1 . ASN 281 281 51617 1 . LYS 282 282 51617 1 . LEU 283 283 51617 1 . ASN 284 284 51617 1 . LYS 285 285 51617 1 . ILE 286 286 51617 1 . MET 287 287 51617 1 . GLN 288 288 51617 1 . ASP 289 289 51617 1 . ASP 290 290 51617 1 . LEU 291 291 51617 1 . ASN 292 292 51617 1 . ARG 293 293 51617 1 . TYR 294 294 51617 1 . ALA 295 295 51617 1 . SER 296 296 51617 1 . CYS 297 297 51617 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 51617 _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 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51617 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 51617 _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 . . . plasmid . . pET28a . . . 51617 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51617 _Sample.ID 1 _Sample.Name 'Nish P3' _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 'Nish P3' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.8 . . uM . . . . 51617 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 51617 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 51617 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 51617 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 51617 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Nish P3' _Sample_condition_list.Details '50mM Phosphate buffer, 150mM Sodium chloride, 1mM DTT, pH 6.8' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 51617 1 pH 6.8 . pH 51617 1 pressure 1 . atm 51617 1 temperature 295 . K 51617 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51617 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51617 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51617 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51617 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 51617 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance II' _NMR_spectrometer.Details ; Bruker Avance II NMR spectrometer operating at 800 MHz 1H Larmor frequency, equipped with TXI cryoprobe and a single axis field gradient (Gz). ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51617 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51617 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51617 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51617 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51617 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51617 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 51617 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemshift _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 0.00 internal indirect 0.251449530 . . . . . 51617 1 H 1 water protons . . . . ppm 4.77 internal direct 1.000000000 . . . . . 51617 1 N 15 water protons . . . . ppm 0.00 internal indirect 0.101329118 . . . . . 51617 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 51617 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Nish P3' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCO' . . . 51617 1 3 '3D HNCA' . . . 51617 1 4 '3D HNCACB' . . . 51617 1 5 '3D HN(CO)CA' . . . 51617 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 . . 51617 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 54 54 SER H H 1 8.437 0.002 . . . . . . . 54 S H . 51617 1 2 . 1 . 1 54 54 SER C C 13 174.713 0.000 . . . . . . . 54 S C . 51617 1 3 . 1 . 1 54 54 SER CA C 13 58.394 0.028 . . . . . . . 54 S CA . 51617 1 4 . 1 . 1 54 54 SER CB C 13 63.756 0.000 . . . . . . . 54 S CB . 51617 1 5 . 1 . 1 54 54 SER N N 15 116.424 0.007 . . . . . . . 54 S N . 51617 1 6 . 1 . 1 55 55 ARG H H 1 8.443 0.001 . . . . . . . 55 R H . 51617 1 7 . 1 . 1 55 55 ARG C C 13 176.025 0.000 . . . . . . . 55 R C . 51617 1 8 . 1 . 1 55 55 ARG CA C 13 56.061 0.008 . . . . . . . 55 R CA . 51617 1 9 . 1 . 1 55 55 ARG CB C 13 30.762 0.001 . . . . . . . 55 R CB . 51617 1 10 . 1 . 1 55 55 ARG N N 15 123.889 0.005 . . . . . . . 55 R N . 51617 1 11 . 1 . 1 56 56 LEU H H 1 8.139 0.001 . . . . . . . 56 L H . 51617 1 12 . 1 . 1 56 56 LEU C C 13 176.893 0.000 . . . . . . . 56 L C . 51617 1 13 . 1 . 1 56 56 LEU CA C 13 55.295 0.008 . . . . . . . 56 L CA . 51617 1 14 . 1 . 1 56 56 LEU CB C 13 42.534 0.000 . . . . . . . 56 L CB . 51617 1 15 . 1 . 1 56 56 LEU N N 15 123.053 0.005 . . . . . . . 56 L N . 51617 1 16 . 1 . 1 57 57 HIS H H 1 8.369 0.001 . . . . . . . 57 H H . 51617 1 17 . 1 . 1 57 57 HIS C C 13 174.717 0.000 . . . . . . . 57 H C . 51617 1 18 . 1 . 1 57 57 HIS CA C 13 55.633 0.014 . . . . . . . 57 H CA . 51617 1 19 . 1 . 1 57 57 HIS CB C 13 29.890 0.004 . . . . . . . 57 H CB . 51617 1 20 . 1 . 1 57 57 HIS N N 15 120.109 0.023 . . . . . . . 57 H N . 51617 1 21 . 1 . 1 58 58 LEU H H 1 8.171 0.002 . . . . . . . 58 L H . 51617 1 22 . 1 . 1 58 58 LEU C C 13 176.942 0.000 . . . . . . . 58 L C . 51617 1 23 . 1 . 1 58 58 LEU CA C 13 55.157 0.014 . . . . . . . 58 L CA . 51617 1 24 . 1 . 1 58 58 LEU CB C 13 42.455 0.000 . . . . . . . 58 L CB . 51617 1 25 . 1 . 1 58 58 LEU N N 15 124.217 0.010 . . . . . . . 58 L N . 51617 1 26 . 1 . 1 59 59 ASP H H 1 8.380 0.003 . . . . . . . 59 D H . 51617 1 27 . 1 . 1 59 59 ASP C C 13 176.014 0.000 . . . . . . . 59 D C . 51617 1 28 . 1 . 1 59 59 ASP CA C 13 54.249 0.006 . . . . . . . 59 D CA . 51617 1 29 . 1 . 1 59 59 ASP CB C 13 41.361 0.000 . . . . . . . 59 D CB . 51617 1 30 . 1 . 1 59 59 ASP N N 15 121.418 0.010 . . . . . . . 59 D N . 51617 1 31 . 1 . 1 60 60 ASP H H 1 8.182 0.001 . . . . . . . 60 D H . 51617 1 32 . 1 . 1 60 60 ASP C C 13 177.084 0.000 . . . . . . . 60 D C . 51617 1 33 . 1 . 1 60 60 ASP CA C 13 54.491 0.039 . . . . . . . 60 D CA . 51617 1 34 . 1 . 1 60 60 ASP CB C 13 41.108 0.026 . . . . . . . 60 D CB . 51617 1 35 . 1 . 1 60 60 ASP N N 15 121.755 0.004 . . . . . . . 60 D N . 51617 1 36 . 1 . 1 61 61 GLY H H 1 8.421 0.004 . . . . . . . 61 G H . 51617 1 37 . 1 . 1 61 61 GLY C C 13 174.333 0.000 . . . . . . . 61 G C . 51617 1 38 . 1 . 1 61 61 GLY CA C 13 45.472 0.135 . . . . . . . 61 G CA . 51617 1 39 . 1 . 1 61 61 GLY N N 15 109.523 0.009 . . . . . . . 61 G N . 51617 1 40 . 1 . 1 62 62 LYS H H 1 8.160 0.001 . . . . . . . 62 K H . 51617 1 41 . 1 . 1 62 62 LYS CA C 13 56.695 0.000 . . . . . . . 62 K CA . 51617 1 42 . 1 . 1 62 62 LYS CB C 13 30.436 0.000 . . . . . . . 62 K CB . 51617 1 43 . 1 . 1 62 62 LYS N N 15 120.979 0.008 . . . . . . . 62 K N . 51617 1 44 . 1 . 1 63 63 LEU H H 1 8.170 0.000 . . . . . . . 63 L H . 51617 1 45 . 1 . 1 63 63 LEU N N 15 122.307 0.000 . . . . . . . 63 L N . 51617 1 46 . 1 . 1 64 64 PRO C C 13 176.360 0.000 . . . . . . . 64 P C . 51617 1 47 . 1 . 1 64 64 PRO CA C 13 63.119 0.022 . . . . . . . 64 P CA . 51617 1 48 . 1 . 1 64 64 PRO CB C 13 32.230 0.000 . . . . . . . 64 P CB . 51617 1 49 . 1 . 1 65 65 ASP H H 1 8.349 0.001 . . . . . . . 65 D H . 51617 1 50 . 1 . 1 65 65 ASP C C 13 176.569 0.000 . . . . . . . 65 D C . 51617 1 51 . 1 . 1 65 65 ASP CA C 13 54.111 0.008 . . . . . . . 65 D CA . 51617 1 52 . 1 . 1 65 65 ASP CB C 13 41.210 0.054 . . . . . . . 65 D CB . 51617 1 53 . 1 . 1 65 65 ASP N N 15 121.065 0.011 . . . . . . . 65 D N . 51617 1 54 . 1 . 1 66 66 LEU H H 1 8.276 0.002 . . . . . . . 66 L H . 51617 1 55 . 1 . 1 66 66 LEU C C 13 178.311 0.000 . . . . . . . 66 L C . 51617 1 56 . 1 . 1 66 66 LEU CA C 13 55.686 0.022 . . . . . . . 66 L CA . 51617 1 57 . 1 . 1 66 66 LEU CB C 13 41.937 0.000 . . . . . . . 66 L CB . 51617 1 58 . 1 . 1 66 66 LEU N N 15 124.082 0.007 . . . . . . . 66 L N . 51617 1 59 . 1 . 1 67 67 GLY H H 1 8.449 0.002 . . . . . . . 67 G H . 51617 1 60 . 1 . 1 67 67 GLY C C 13 174.590 0.000 . . . . . . . 67 G C . 51617 1 61 . 1 . 1 67 67 GLY CA C 13 45.687 0.007 . . . . . . . 67 G CA . 51617 1 62 . 1 . 1 67 67 GLY N N 15 109.429 0.011 . . . . . . . 67 G N . 51617 1 63 . 1 . 1 68 68 ARG H H 1 8.011 0.001 . . . . . . . 68 R H . 51617 1 64 . 1 . 1 68 68 ARG C C 13 176.683 0.000 . . . . . . . 68 R C . 51617 1 65 . 1 . 1 68 68 ARG CA C 13 56.483 0.016 . . . . . . . 68 R CA . 51617 1 66 . 1 . 1 68 68 ARG CB C 13 30.709 0.002 . . . . . . . 68 R CB . 51617 1 67 . 1 . 1 68 68 ARG N N 15 120.921 0.002 . . . . . . . 68 R N . 51617 1 68 . 1 . 1 69 69 MET H H 1 8.311 0.002 . . . . . . . 69 M H . 51617 1 69 . 1 . 1 69 69 MET C C 13 176.424 0.000 . . . . . . . 69 M C . 51617 1 70 . 1 . 1 69 69 MET CA C 13 55.653 0.008 . . . . . . . 69 M CA . 51617 1 71 . 1 . 1 69 69 MET CB C 13 32.771 0.000 . . . . . . . 69 M CB . 51617 1 72 . 1 . 1 69 69 MET N N 15 121.255 0.008 . . . . . . . 69 M N . 51617 1 73 . 1 . 1 70 70 SER H H 1 8.216 0.001 . . . . . . . 70 S H . 51617 1 74 . 1 . 1 70 70 SER C C 13 174.651 0.000 . . . . . . . 70 S C . 51617 1 75 . 1 . 1 70 70 SER CA C 13 58.571 0.028 . . . . . . . 70 S CA . 51617 1 76 . 1 . 1 70 70 SER CB C 13 63.915 0.004 . . . . . . . 70 S CB . 51617 1 77 . 1 . 1 70 70 SER N N 15 117.553 0.008 . . . . . . . 70 S N . 51617 1 78 . 1 . 1 71 71 LYS H H 1 8.351 0.001 . . . . . . . 71 K H . 51617 1 79 . 1 . 1 71 71 LYS C C 13 176.490 0.000 . . . . . . . 71 K C . 51617 1 80 . 1 . 1 71 71 LYS CA C 13 56.280 0.043 . . . . . . . 71 K CA . 51617 1 81 . 1 . 1 71 71 LYS CB C 13 33.056 0.029 . . . . . . . 71 K CB . 51617 1 82 . 1 . 1 71 71 LYS N N 15 123.990 0.017 . . . . . . . 71 K N . 51617 1 83 . 1 . 1 72 72 ALA H H 1 8.270 0.001 . . . . . . . 72 A H . 51617 1 84 . 1 . 1 72 72 ALA C C 13 178.359 0.000 . . . . . . . 72 A C . 51617 1 85 . 1 . 1 72 72 ALA CA C 13 52.943 0.015 . . . . . . . 72 A CA . 51617 1 86 . 1 . 1 72 72 ALA CB C 13 19.175 0.019 . . . . . . . 72 A CB . 51617 1 87 . 1 . 1 72 72 ALA N N 15 125.411 0.017 . . . . . . . 72 A N . 51617 1 88 . 1 . 1 73 73 GLY H H 1 8.338 0.001 . . . . . . . 73 G H . 51617 1 89 . 1 . 1 73 73 GLY C C 13 174.073 0.000 . . . . . . . 73 G C . 51617 1 90 . 1 . 1 73 73 GLY CA C 13 45.362 0.008 . . . . . . . 73 G CA . 51617 1 91 . 1 . 1 73 73 GLY N N 15 108.962 0.006 . . . . . . . 73 G N . 51617 1 92 . 1 . 1 74 74 GLU H H 1 8.096 0.001 . . . . . . . 74 E H . 51617 1 93 . 1 . 1 74 74 GLU CA C 13 56.026 0.000 . . . . . . . 74 E CA . 51617 1 94 . 1 . 1 74 74 GLU CB C 13 30.887 0.000 . . . . . . . 74 E CB . 51617 1 95 . 1 . 1 74 74 GLU N N 15 120.866 0.002 . . . . . . . 74 E N . 51617 1 96 . 1 . 1 84 84 ASP C C 13 176.289 0.000 . . . . . . . 84 D C . 51617 1 97 . 1 . 1 84 84 ASP CA C 13 56.214 0.000 . . . . . . . 84 D CA . 51617 1 98 . 1 . 1 85 85 GLU H H 1 8.259 0.001 . . . . . . . 85 E H . 51617 1 99 . 1 . 1 85 85 GLU C C 13 177.109 0.000 . . . . . . . 85 E C . 51617 1 100 . 1 . 1 85 85 GLU CA C 13 56.679 0.016 . . . . . . . 85 E CA . 51617 1 101 . 1 . 1 85 85 GLU CB C 13 30.583 0.118 . . . . . . . 85 E CB . 51617 1 102 . 1 . 1 85 85 GLU N N 15 122.576 0.009 . . . . . . . 85 E N . 51617 1 103 . 1 . 1 86 86 GLY H H 1 8.464 0.001 . . . . . . . 86 G H . 51617 1 104 . 1 . 1 86 86 GLY C C 13 174.230 0.000 . . . . . . . 86 G C . 51617 1 105 . 1 . 1 86 86 GLY CA C 13 45.509 0.103 . . . . . . . 86 G CA . 51617 1 106 . 1 . 1 86 86 GLY N N 15 110.527 0.006 . . . . . . . 86 G N . 51617 1 107 . 1 . 1 87 87 GLU H H 1 7.940 0.001 . . . . . . . 87 E H . 51617 1 108 . 1 . 1 87 87 GLU C C 13 176.446 0.000 . . . . . . . 87 E C . 51617 1 109 . 1 . 1 87 87 GLU CA C 13 56.076 0.045 . . . . . . . 87 E CA . 51617 1 110 . 1 . 1 87 87 GLU CB C 13 33.207 0.031 . . . . . . . 87 E CB . 51617 1 111 . 1 . 1 87 87 GLU N N 15 121.006 0.004 . . . . . . . 87 E N . 51617 1 112 . 1 . 1 88 88 ASP H H 1 8.264 0.004 . . . . . . . 88 D H . 51617 1 113 . 1 . 1 88 88 ASP CA C 13 53.030 0.000 . . . . . . . 88 D CA . 51617 1 114 . 1 . 1 88 88 ASP CB C 13 41.643 0.000 . . . . . . . 88 D CB . 51617 1 115 . 1 . 1 88 88 ASP N N 15 125.218 0.003 . . . . . . . 88 D N . 51617 1 116 . 1 . 1 137 137 SER C C 13 175.206 0.000 . . . . . . . 137 S C . 51617 1 117 . 1 . 1 137 137 SER CA C 13 58.874 0.000 . . . . . . . 137 S CA . 51617 1 118 . 1 . 1 138 138 GLY H H 1 8.267 0.001 . . . . . . . 138 G H . 51617 1 119 . 1 . 1 138 138 GLY C C 13 174.092 0.000 . . . . . . . 138 G C . 51617 1 120 . 1 . 1 138 138 GLY CA C 13 45.432 0.016 . . . . . . . 138 G CA . 51617 1 121 . 1 . 1 138 138 GLY N N 15 111.080 0.015 . . . . . . . 138 G N . 51617 1 122 . 1 . 1 139 139 ARG H H 1 8.134 0.003 . . . . . . . 139 R H . 51617 1 123 . 1 . 1 139 139 ARG C C 13 176.557 0.000 . . . . . . . 139 R C . 51617 1 124 . 1 . 1 139 139 ARG CA C 13 56.049 0.017 . . . . . . . 139 R CA . 51617 1 125 . 1 . 1 139 139 ARG CB C 13 31.159 0.035 . . . . . . . 139 R CB . 51617 1 126 . 1 . 1 139 139 ARG N N 15 121.155 0.003 . . . . . . . 139 R N . 51617 1 127 . 1 . 1 140 140 SER H H 1 8.501 0.001 . . . . . . . 140 S H . 51617 1 128 . 1 . 1 140 140 SER C C 13 174.884 0.000 . . . . . . . 140 S C . 51617 1 129 . 1 . 1 140 140 SER CA C 13 58.371 0.024 . . . . . . . 140 S CA . 51617 1 130 . 1 . 1 140 140 SER CB C 13 63.950 0.000 . . . . . . . 140 S CB . 51617 1 131 . 1 . 1 140 140 SER N N 15 118.246 0.005 . . . . . . . 140 S N . 51617 1 132 . 1 . 1 141 141 SER H H 1 8.436 0.000 . . . . . . . 141 S H . 51617 1 133 . 1 . 1 141 141 SER C C 13 174.698 0.000 . . . . . . . 141 S C . 51617 1 134 . 1 . 1 141 141 SER CA C 13 58.710 0.015 . . . . . . . 141 S CA . 51617 1 135 . 1 . 1 141 141 SER CB C 13 63.798 0.016 . . . . . . . 141 S CB . 51617 1 136 . 1 . 1 141 141 SER N N 15 118.683 0.003 . . . . . . . 141 S N . 51617 1 137 . 1 . 1 142 142 GLU H H 1 8.358 0.003 . . . . . . . 142 E H . 51617 1 138 . 1 . 1 142 142 GLU C C 13 176.178 0.000 . . . . . . . 142 E C . 51617 1 139 . 1 . 1 142 142 GLU CA C 13 56.675 0.005 . . . . . . . 142 E CA . 51617 1 140 . 1 . 1 142 142 GLU CB C 13 30.421 0.005 . . . . . . . 142 E CB . 51617 1 141 . 1 . 1 142 142 GLU N N 15 122.985 0.017 . . . . . . . 142 E N . 51617 1 142 . 1 . 1 143 143 ASP H H 1 8.267 0.002 . . . . . . . 143 D H . 51617 1 143 . 1 . 1 143 143 ASP C C 13 176.497 0.000 . . . . . . . 143 D C . 51617 1 144 . 1 . 1 143 143 ASP CA C 13 54.410 0.012 . . . . . . . 143 D CA . 51617 1 145 . 1 . 1 143 143 ASP CB C 13 41.199 0.008 . . . . . . . 143 D CB . 51617 1 146 . 1 . 1 143 143 ASP N N 15 122.217 0.005 . . . . . . . 143 D N . 51617 1 147 . 1 . 1 144 144 LYS H H 1 8.339 0.002 . . . . . . . 144 K H . 51617 1 148 . 1 . 1 144 144 LYS C C 13 177.124 0.000 . . . . . . . 144 K C . 51617 1 149 . 1 . 1 144 144 LYS CA C 13 56.454 0.043 . . . . . . . 144 K CA . 51617 1 150 . 1 . 1 144 144 LYS CB C 13 32.779 0.032 . . . . . . . 144 K CB . 51617 1 151 . 1 . 1 144 144 LYS N N 15 123.323 0.006 . . . . . . . 144 K N . 51617 1 152 . 1 . 1 145 145 SER H H 1 8.392 0.001 . . . . . . . 145 S H . 51617 1 153 . 1 . 1 145 145 SER C C 13 175.154 0.000 . . . . . . . 145 S C . 51617 1 154 . 1 . 1 145 145 SER CA C 13 59.180 0.016 . . . . . . . 145 S CA . 51617 1 155 . 1 . 1 145 145 SER CB C 13 63.739 0.018 . . . . . . . 145 S CB . 51617 1 156 . 1 . 1 145 145 SER N N 15 117.362 0.006 . . . . . . . 145 S N . 51617 1 157 . 1 . 1 146 146 THR H H 1 8.080 0.004 . . . . . . . 146 T H . 51617 1 158 . 1 . 1 146 146 THR C C 13 174.687 0.000 . . . . . . . 146 T C . 51617 1 159 . 1 . 1 146 146 THR CA C 13 62.047 0.026 . . . . . . . 146 T CA . 51617 1 160 . 1 . 1 146 146 THR CB C 13 69.659 0.042 . . . . . . . 146 T CB . 51617 1 161 . 1 . 1 146 146 THR N N 15 115.902 0.014 . . . . . . . 146 T N . 51617 1 162 . 1 . 1 147 147 GLN H H 1 8.244 0.001 . . . . . . . 147 Q H . 51617 1 163 . 1 . 1 147 147 GLN C C 13 176.226 0.000 . . . . . . . 147 Q C . 51617 1 164 . 1 . 1 147 147 GLN CA C 13 55.955 0.018 . . . . . . . 147 Q CA . 51617 1 165 . 1 . 1 147 147 GLN CB C 13 29.580 0.005 . . . . . . . 147 Q CB . 51617 1 166 . 1 . 1 147 147 GLN N N 15 123.164 0.008 . . . . . . . 147 Q N . 51617 1 167 . 1 . 1 148 148 THR H H 1 8.245 0.001 . . . . . . . 148 T H . 51617 1 168 . 1 . 1 148 148 THR C C 13 174.816 0.000 . . . . . . . 148 T C . 51617 1 169 . 1 . 1 148 148 THR CA C 13 61.948 0.016 . . . . . . . 148 T CA . 51617 1 170 . 1 . 1 148 148 THR CB C 13 69.857 0.000 . . . . . . . 148 T CB . 51617 1 171 . 1 . 1 148 148 THR N N 15 116.268 0.008 . . . . . . . 148 T N . 51617 1 172 . 1 . 1 149 149 THR H H 1 8.181 0.001 . . . . . . . 149 T H . 51617 1 173 . 1 . 1 149 149 THR C C 13 174.611 0.000 . . . . . . . 149 T C . 51617 1 174 . 1 . 1 149 149 THR CA C 13 61.851 0.010 . . . . . . . 149 T CA . 51617 1 175 . 1 . 1 149 149 THR CB C 13 69.974 0.035 . . . . . . . 149 T CB . 51617 1 176 . 1 . 1 149 149 THR N N 15 116.893 0.017 . . . . . . . 149 T N . 51617 1 177 . 1 . 1 150 150 SER H H 1 8.336 0.000 . . . . . . . 150 S H . 51617 1 178 . 1 . 1 150 150 SER C C 13 174.415 0.000 . . . . . . . 150 S C . 51617 1 179 . 1 . 1 150 150 SER CA C 13 58.453 0.038 . . . . . . . 150 S CA . 51617 1 180 . 1 . 1 150 150 SER CB C 13 63.811 0.006 . . . . . . . 150 S CB . 51617 1 181 . 1 . 1 150 150 SER N N 15 118.817 0.007 . . . . . . . 150 S N . 51617 1 182 . 1 . 1 151 151 GLN H H 1 8.388 0.003 . . . . . . . 151 Q H . 51617 1 183 . 1 . 1 151 151 GLN C C 13 175.649 0.000 . . . . . . . 151 Q C . 51617 1 184 . 1 . 1 151 151 GLN CA C 13 55.528 0.018 . . . . . . . 151 Q CA . 51617 1 185 . 1 . 1 151 151 GLN CB C 13 29.720 0.000 . . . . . . . 151 Q CB . 51617 1 186 . 1 . 1 151 151 GLN N N 15 122.855 0.012 . . . . . . . 151 Q N . 51617 1 187 . 1 . 1 152 152 GLU H H 1 8.331 0.001 . . . . . . . 152 E H . 51617 1 188 . 1 . 1 152 152 GLU CA C 13 54.465 0.000 . . . . . . . 152 E CA . 51617 1 189 . 1 . 1 152 152 GLU CB C 13 29.800 0.000 . . . . . . . 152 E CB . 51617 1 190 . 1 . 1 152 152 GLU N N 15 124.298 0.005 . . . . . . . 152 E N . 51617 1 191 . 1 . 1 153 153 PRO C C 13 176.777 0.000 . . . . . . . 153 P C . 51617 1 192 . 1 . 1 153 153 PRO CA C 13 63.054 0.002 . . . . . . . 153 P CA . 51617 1 193 . 1 . 1 153 153 PRO CB C 13 32.250 0.000 . . . . . . . 153 P CB . 51617 1 194 . 1 . 1 154 154 LYS H H 1 8.402 0.000 . . . . . . . 154 K H . 51617 1 195 . 1 . 1 154 154 LYS C C 13 176.657 0.000 . . . . . . . 154 K C . 51617 1 196 . 1 . 1 154 154 LYS CA C 13 56.203 0.012 . . . . . . . 154 K CA . 51617 1 197 . 1 . 1 154 154 LYS CB C 13 33.117 0.000 . . . . . . . 154 K CB . 51617 1 198 . 1 . 1 154 154 LYS N N 15 122.735 0.009 . . . . . . . 154 K N . 51617 1 199 . 1 . 1 155 155 LYS H H 1 8.382 0.000 . . . . . . . 155 K H . 51617 1 200 . 1 . 1 155 155 LYS C C 13 176.516 0.000 . . . . . . . 155 K C . 51617 1 201 . 1 . 1 155 155 LYS CA C 13 56.227 0.001 . . . . . . . 155 K CA . 51617 1 202 . 1 . 1 155 155 LYS CB C 13 33.283 0.033 . . . . . . . 155 K CB . 51617 1 203 . 1 . 1 155 155 LYS N N 15 124.293 0.004 . . . . . . . 155 K N . 51617 1 204 . 1 . 1 156 156 GLU H H 1 8.532 0.001 . . . . . . . 156 E H . 51617 1 205 . 1 . 1 156 156 GLU C C 13 176.657 0.000 . . . . . . . 156 E C . 51617 1 206 . 1 . 1 156 156 GLU CA C 13 56.435 0.019 . . . . . . . 156 E CA . 51617 1 207 . 1 . 1 156 156 GLU CB C 13 30.493 0.004 . . . . . . . 156 E CB . 51617 1 208 . 1 . 1 156 156 GLU N N 15 123.419 0.007 . . . . . . . 156 E N . 51617 1 209 . 1 . 1 157 157 THR H H 1 8.316 0.001 . . . . . . . 157 T H . 51617 1 210 . 1 . 1 157 157 THR C C 13 174.735 0.000 . . . . . . . 157 T C . 51617 1 211 . 1 . 1 157 157 THR CA C 13 61.809 0.052 . . . . . . . 157 T CA . 51617 1 212 . 1 . 1 157 157 THR CB C 13 69.920 0.000 . . . . . . . 157 T CB . 51617 1 213 . 1 . 1 157 157 THR N N 15 116.350 0.004 . . . . . . . 157 T N . 51617 1 214 . 1 . 1 158 158 THR H H 1 8.189 0.002 . . . . . . . 158 T H . 51617 1 215 . 1 . 1 158 158 THR C C 13 174.432 0.000 . . . . . . . 158 T C . 51617 1 216 . 1 . 1 158 158 THR CA C 13 61.832 0.046 . . . . . . . 158 T CA . 51617 1 217 . 1 . 1 158 158 THR CB C 13 69.816 0.000 . . . . . . . 158 T CB . 51617 1 218 . 1 . 1 158 158 THR N N 15 117.065 0.000 . . . . . . . 158 T N . 51617 1 219 . 1 . 1 159 159 SER H H 1 8.351 0.001 . . . . . . . 159 S H . 51617 1 220 . 1 . 1 159 159 SER C C 13 174.268 0.000 . . . . . . . 159 S C . 51617 1 221 . 1 . 1 159 159 SER CA C 13 58.174 0.007 . . . . . . . 159 S CA . 51617 1 222 . 1 . 1 159 159 SER CB C 13 63.970 0.056 . . . . . . . 159 S CB . 51617 1 223 . 1 . 1 159 159 SER N N 15 119.138 0.009 . . . . . . . 159 S N . 51617 1 224 . 1 . 1 160 160 THR H H 1 8.230 0.001 . . . . . . . 160 T H . 51617 1 225 . 1 . 1 160 160 THR CA C 13 59.988 0.000 . . . . . . . 160 T CA . 51617 1 226 . 1 . 1 160 160 THR CB C 13 69.618 0.000 . . . . . . . 160 T CB . 51617 1 227 . 1 . 1 160 160 THR N N 15 118.697 0.008 . . . . . . . 160 T N . 51617 1 228 . 1 . 1 161 161 PRO C C 13 177.404 0.000 . . . . . . . 161 P C . 51617 1 229 . 1 . 1 161 161 PRO CA C 13 63.837 0.020 . . . . . . . 161 P CA . 51617 1 230 . 1 . 1 161 161 PRO CB C 13 32.273 0.000 . . . . . . . 161 P CB . 51617 1 231 . 1 . 1 162 162 SER H H 1 8.373 0.002 . . . . . . . 162 S H . 51617 1 232 . 1 . 1 162 162 SER CA C 13 58.993 0.000 . . . . . . . 162 S CA . 51617 1 233 . 1 . 1 162 162 SER CB C 13 63.589 0.000 . . . . . . . 162 S CB . 51617 1 234 . 1 . 1 162 162 SER N N 15 116.183 0.012 . . . . . . . 162 S N . 51617 1 235 . 1 . 1 165 165 LYS C C 13 176.912 0.000 . . . . . . . 165 K C . 51617 1 236 . 1 . 1 165 165 LYS CA C 13 56.782 0.020 . . . . . . . 165 K CA . 51617 1 237 . 1 . 1 165 165 LYS CB C 13 32.954 0.000 . . . . . . . 165 K CB . 51617 1 238 . 1 . 1 166 166 SER H H 1 8.159 0.005 . . . . . . . 166 S H . 51617 1 239 . 1 . 1 166 166 SER C C 13 175.070 0.000 . . . . . . . 166 S C . 51617 1 240 . 1 . 1 166 166 SER CA C 13 58.826 0.101 . . . . . . . 166 S CA . 51617 1 241 . 1 . 1 166 166 SER CB C 13 63.704 0.000 . . . . . . . 166 S CB . 51617 1 242 . 1 . 1 166 166 SER N N 15 117.007 0.016 . . . . . . . 166 S N . 51617 1 243 . 1 . 1 167 167 GLN H H 1 8.293 0.002 . . . . . . . 167 Q H . 51617 1 244 . 1 . 1 167 167 GLN C C 13 176.998 0.000 . . . . . . . 167 Q C . 51617 1 245 . 1 . 1 167 167 GLN CA C 13 56.178 0.002 . . . . . . . 167 Q CA . 51617 1 246 . 1 . 1 167 167 GLN CB C 13 29.729 0.091 . . . . . . . 167 Q CB . 51617 1 247 . 1 . 1 167 167 GLN N N 15 123.014 0.009 . . . . . . . 167 Q N . 51617 1 248 . 1 . 1 168 168 SER H H 1 8.289 0.002 . . . . . . . 168 S H . 51617 1 249 . 1 . 1 168 168 SER C C 13 174.795 0.000 . . . . . . . 168 S C . 51617 1 250 . 1 . 1 168 168 SER CA C 13 58.664 0.050 . . . . . . . 168 S CA . 51617 1 251 . 1 . 1 168 168 SER CB C 13 63.703 0.007 . . . . . . . 168 S CB . 51617 1 252 . 1 . 1 168 168 SER N N 15 117.529 0.000 . . . . . . . 168 S N . 51617 1 253 . 1 . 1 169 169 LEU H H 1 8.239 0.001 . . . . . . . 169 L H . 51617 1 254 . 1 . 1 169 169 LEU C C 13 177.782 0.000 . . . . . . . 169 L C . 51617 1 255 . 1 . 1 169 169 LEU CA C 13 55.728 0.022 . . . . . . . 169 L CA . 51617 1 256 . 1 . 1 169 169 LEU CB C 13 42.270 0.000 . . . . . . . 169 L CB . 51617 1 257 . 1 . 1 169 169 LEU N N 15 124.767 0.009 . . . . . . . 169 L N . 51617 1 258 . 1 . 1 170 170 LYS H H 1 8.216 0.002 . . . . . . . 170 K H . 51617 1 259 . 1 . 1 170 170 LYS C C 13 176.253 0.000 . . . . . . . 170 K C . 51617 1 260 . 1 . 1 170 170 LYS CA C 13 56.764 0.028 . . . . . . . 170 K CA . 51617 1 261 . 1 . 1 170 170 LYS CB C 13 32.996 0.034 . . . . . . . 170 K CB . 51617 1 262 . 1 . 1 170 170 LYS N N 15 122.181 0.011 . . . . . . . 170 K N . 51617 1 263 . 1 . 1 171 171 SER H H 1 8.289 0.003 . . . . . . . 171 S H . 51617 1 264 . 1 . 1 171 171 SER C C 13 174.827 0.000 . . . . . . . 171 S C . 51617 1 265 . 1 . 1 171 171 SER CA C 13 58.697 0.012 . . . . . . . 171 S CA . 51617 1 266 . 1 . 1 171 171 SER CB C 13 63.625 0.058 . . . . . . . 171 S CB . 51617 1 267 . 1 . 1 171 171 SER N N 15 117.474 0.038 . . . . . . . 171 S N . 51617 1 268 . 1 . 1 172 172 ARG H H 1 8.316 0.005 . . . . . . . 172 R H . 51617 1 269 . 1 . 1 172 172 ARG C C 13 176.723 0.000 . . . . . . . 172 R C . 51617 1 270 . 1 . 1 172 172 ARG CA C 13 56.544 0.042 . . . . . . . 172 R CA . 51617 1 271 . 1 . 1 172 172 ARG CB C 13 30.889 0.018 . . . . . . . 172 R CB . 51617 1 272 . 1 . 1 172 172 ARG N N 15 123.489 0.012 . . . . . . . 172 R N . 51617 1 273 . 1 . 1 173 173 THR H H 1 8.140 0.001 . . . . . . . 173 T H . 51617 1 274 . 1 . 1 173 173 THR C C 13 174.795 0.000 . . . . . . . 173 T C . 51617 1 275 . 1 . 1 173 173 THR CA C 13 62.267 0.046 . . . . . . . 173 T CA . 51617 1 276 . 1 . 1 173 173 THR CB C 13 69.758 0.025 . . . . . . . 173 T CB . 51617 1 277 . 1 . 1 173 173 THR N N 15 115.579 0.012 . . . . . . . 173 T N . 51617 1 278 . 1 . 1 174 174 MET H H 1 8.289 0.004 . . . . . . . 174 M H . 51617 1 279 . 1 . 1 174 174 MET C C 13 176.069 0.000 . . . . . . . 174 M C . 51617 1 280 . 1 . 1 174 174 MET CA C 13 55.697 0.021 . . . . . . . 174 M CA . 51617 1 281 . 1 . 1 174 174 MET CB C 13 32.910 0.060 . . . . . . . 174 M CB . 51617 1 282 . 1 . 1 174 174 MET N N 15 123.330 0.008 . . . . . . . 174 M N . 51617 1 283 . 1 . 1 175 175 ALA H H 1 8.229 0.003 . . . . . . . 175 A H . 51617 1 284 . 1 . 1 175 175 ALA C C 13 177.793 0.000 . . . . . . . 175 A C . 51617 1 285 . 1 . 1 175 175 ALA CA C 13 52.765 0.019 . . . . . . . 175 A CA . 51617 1 286 . 1 . 1 175 175 ALA CB C 13 19.248 0.010 . . . . . . . 175 A CB . 51617 1 287 . 1 . 1 175 175 ALA N N 15 125.410 0.008 . . . . . . . 175 A N . 51617 1 288 . 1 . 1 176 176 GLN H H 1 8.290 0.001 . . . . . . . 176 Q H . 51617 1 289 . 1 . 1 176 176 GLN C C 13 176.315 0.000 . . . . . . . 176 Q C . 51617 1 290 . 1 . 1 176 176 GLN CA C 13 56.018 0.015 . . . . . . . 176 Q CA . 51617 1 291 . 1 . 1 176 176 GLN CB C 13 29.556 0.002 . . . . . . . 176 Q CB . 51617 1 292 . 1 . 1 176 176 GLN N N 15 120.099 0.006 . . . . . . . 176 Q N . 51617 1 293 . 1 . 1 177 177 THR H H 1 8.107 0.003 . . . . . . . 177 T H . 51617 1 294 . 1 . 1 177 177 THR C C 13 174.359 0.000 . . . . . . . 177 T C . 51617 1 295 . 1 . 1 177 177 THR CA C 13 61.876 0.017 . . . . . . . 177 T CA . 51617 1 296 . 1 . 1 177 177 THR CB C 13 69.933 0.056 . . . . . . . 177 T CB . 51617 1 297 . 1 . 1 177 177 THR N N 15 115.837 0.009 . . . . . . . 177 T N . 51617 1 298 . 1 . 1 178 178 ALA H H 1 8.317 0.001 . . . . . . . 178 A H . 51617 1 299 . 1 . 1 178 178 ALA C C 13 177.656 0.000 . . . . . . . 178 A C . 51617 1 300 . 1 . 1 178 178 ALA CA C 13 52.672 0.013 . . . . . . . 178 A CA . 51617 1 301 . 1 . 1 178 178 ALA CB C 13 19.337 0.005 . . . . . . . 178 A CB . 51617 1 302 . 1 . 1 178 178 ALA N N 15 127.081 0.009 . . . . . . . 178 A N . 51617 1 303 . 1 . 1 179 179 SER H H 1 8.244 0.001 . . . . . . . 179 S H . 51617 1 304 . 1 . 1 179 179 SER C C 13 174.504 0.000 . . . . . . . 179 S C . 51617 1 305 . 1 . 1 179 179 SER CA C 13 58.324 0.026 . . . . . . . 179 S CA . 51617 1 306 . 1 . 1 179 179 SER CB C 13 64.064 0.002 . . . . . . . 179 S CB . 51617 1 307 . 1 . 1 179 179 SER N N 15 115.119 1.484 . . . . . . . 179 S N . 51617 1 308 . 1 . 1 180 180 GLY H H 1 8.105 0.001 . . . . . . . 180 G H . 51617 1 309 . 1 . 1 180 180 GLY CA C 13 44.505 0.008 . . . . . . . 180 G CA . 51617 1 310 . 1 . 1 180 180 GLY N N 15 111.206 0.007 . . . . . . . 180 G N . 51617 1 311 . 1 . 1 182 182 PRO C C 13 176.870 0.000 . . . . . . . 182 P C . 51617 1 312 . 1 . 1 182 182 PRO CA C 13 63.180 0.012 . . . . . . . 182 P CA . 51617 1 313 . 1 . 1 182 182 PRO CB C 13 32.166 0.000 . . . . . . . 182 P CB . 51617 1 314 . 1 . 1 183 183 SER H H 1 8.256 0.001 . . . . . . . 183 S H . 51617 1 315 . 1 . 1 183 183 SER C C 13 174.689 0.000 . . . . . . . 183 S C . 51617 1 316 . 1 . 1 183 183 SER CA C 13 58.134 0.025 . . . . . . . 183 S CA . 51617 1 317 . 1 . 1 183 183 SER CB C 13 63.815 0.004 . . . . . . . 183 S CB . 51617 1 318 . 1 . 1 183 183 SER N N 15 116.065 0.007 . . . . . . . 183 S N . 51617 1 319 . 1 . 1 184 184 LEU H H 1 8.288 0.002 . . . . . . . 184 L H . 51617 1 320 . 1 . 1 184 184 LEU C C 13 177.289 0.000 . . . . . . . 184 L C . 51617 1 321 . 1 . 1 184 184 LEU CA C 13 55.229 0.021 . . . . . . . 184 L CA . 51617 1 322 . 1 . 1 184 184 LEU CB C 13 42.362 0.000 . . . . . . . 184 L CB . 51617 1 323 . 1 . 1 184 184 LEU N N 15 124.863 0.012 . . . . . . . 184 L N . 51617 1 324 . 1 . 1 185 185 GLU H H 1 8.251 0.001 . . . . . . . 185 E H . 51617 1 325 . 1 . 1 185 185 GLU CA C 13 56.561 0.000 . . . . . . . 185 E CA . 51617 1 326 . 1 . 1 185 185 GLU CB C 13 30.445 0.000 . . . . . . . 185 E CB . 51617 1 327 . 1 . 1 185 185 GLU N N 15 121.689 0.018 . . . . . . . 185 E N . 51617 1 328 . 1 . 1 187 187 SER C C 13 173.009 0.000 . . . . . . . 187 S C . 51617 1 329 . 1 . 1 187 187 SER CA C 13 57.611 0.013 . . . . . . . 187 S CA . 51617 1 330 . 1 . 1 187 187 SER CB C 13 64.470 0.000 . . . . . . . 187 S CB . 51617 1 331 . 1 . 1 188 188 ALA H H 1 8.036 0.003 . . . . . . . 188 A H . 51617 1 332 . 1 . 1 188 188 ALA CA C 13 52.583 0.000 . . . . . . . 188 A CA . 51617 1 333 . 1 . 1 188 188 ALA CB C 13 19.261 0.000 . . . . . . . 188 A CB . 51617 1 334 . 1 . 1 188 188 ALA N N 15 126.326 0.007 . . . . . . . 188 A N . 51617 1 stop_ save_