data_50381 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50381 _Entry.Title ; The Structural Basis of PTEN Regulation by Multi-Site Phosphorylation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-07-08 _Entry.Accession_date 2020-07-08 _Entry.Last_release_date 2020-07-08 _Entry.Original_release_date 2020-07-08 _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 ; Partial backbone assignment of Voltage Sensing Phosphatase (VSP) in presence of 4 equivalent tetra-phosphorylated PTEN C-tail. Assignment is based on solution triple resonance backbone experiments, BADCOP HNCAs, selective unlabelling and site-directed mutations. ; _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 Daniel Dempsey . R. . . 50381 2 Thibault Viennet . . . 0000-0001-5349-0179 50381 3 Haribabu Arthanari . . . 0000-0002-7281-1289 50381 4 Philipp Cole . A. . . 50381 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Dana-Farber Cancer Institute, Boston MA, USA' . 50381 2 . 'Harvard Medical School, Boston MA, USA' . 50381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50381 chem_shift_perturbation 2 50381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 165 50381 '15N chemical shifts' 91 50381 '1H chemical shifts' 91 50381 'molecule interaction chemical shift values' 180 50381 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 1 . . 2021-10-10 . original BMRB . 50381 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50381 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34625746 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The Structural Basis of PTEN Regulation by Multi-Site Phosphorylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 28 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 858 _Citation.Page_last 868 _Citation.Year 2021 _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 Daniel Dempsey D. R. . . 50381 1 2 Thibault Viennet T. . . . 50381 1 3 Reina Iwase R. . . . 50381 1 4 Eunyoung Park E. . . . 50381 1 5 Stephanie Henriquez S. . . . 50381 1 6 Zan Chen Z. . . . 50381 1 7 Jeliazko Jeliazkov J. R. . . 50381 1 8 Brad Palanski B. A. . . 50381 1 9 Kim Phan K. L. . . 50381 1 10 Paul Coote P. . . . 50381 1 11 Jeffrey Gray J. J. . . 50381 1 12 Michael Eck M. J. . . 50381 1 13 Sandra Gabelli S. B. . . 50381 1 14 Haribabu Arthanari H. . . . 50381 1 15 Philip Cole P. A. . . 50381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50381 _Assembly.ID 1 _Assembly.Name 'VSP complexed to tetra-phosphorylated PTEN C-tail' _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 VSP 1 $entity_1 . . yes native no no . . . 50381 1 2 '4P PTEN C-tail' 2 $entity_2 . . no native no no . . . 50381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50381 _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 ; KASSRRTISQNKRRYRKDGF DLDLTYVTDHVIAMSFPSSG RQSLFRNPIGEVSRFFKTKH PDKFRIYNLCSERGYDETKF DNHVYRVMIDDHNVPTLVDL LKFIDDAKVWMTSDPDHVIA IHSKGGKGRTGTLVSSWLLE DGKFDTAKEALEYFGSRRTD FEVGDVFQGVETASQIRYVG YFEKIKKNYGGQLPPMKKLK VTGVTITAIQGVGRGNGSDL SMQIVSERQEVLLCKFAEGY NCALQYDATDDCVTCEVKNC PVLAGDIKVRFMSTSKSLPR GYDNCPFYFWFNTSLVEGDH VTLKREEIDNPHKKKTWKIY RDNFTVKLTFSDAEDI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'VSP soluble domain, aa 241-576' _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 336 _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 'C123S (C363S in VSP)' _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 . LYS . 50381 1 2 . ALA . 50381 1 3 . SER . 50381 1 4 . SER . 50381 1 5 . ARG . 50381 1 6 . ARG . 50381 1 7 . THR . 50381 1 8 . ILE . 50381 1 9 . SER . 50381 1 10 . GLN . 50381 1 11 . ASN . 50381 1 12 . LYS . 50381 1 13 . ARG . 50381 1 14 . ARG . 50381 1 15 . TYR . 50381 1 16 . ARG . 50381 1 17 . LYS . 50381 1 18 . ASP . 50381 1 19 . GLY . 50381 1 20 . PHE . 50381 1 21 . ASP . 50381 1 22 . LEU . 50381 1 23 . ASP . 50381 1 24 . LEU . 50381 1 25 . THR . 50381 1 26 . TYR . 50381 1 27 . VAL . 50381 1 28 . THR . 50381 1 29 . ASP . 50381 1 30 . HIS . 50381 1 31 . VAL . 50381 1 32 . ILE . 50381 1 33 . ALA . 50381 1 34 . MET . 50381 1 35 . SER . 50381 1 36 . PHE . 50381 1 37 . PRO . 50381 1 38 . SER . 50381 1 39 . SER . 50381 1 40 . GLY . 50381 1 41 . ARG . 50381 1 42 . GLN . 50381 1 43 . SER . 50381 1 44 . LEU . 50381 1 45 . PHE . 50381 1 46 . ARG . 50381 1 47 . ASN . 50381 1 48 . PRO . 50381 1 49 . ILE . 50381 1 50 . GLY . 50381 1 51 . GLU . 50381 1 52 . VAL . 50381 1 53 . SER . 50381 1 54 . ARG . 50381 1 55 . PHE . 50381 1 56 . PHE . 50381 1 57 . LYS . 50381 1 58 . THR . 50381 1 59 . LYS . 50381 1 60 . HIS . 50381 1 61 . PRO . 50381 1 62 . ASP . 50381 1 63 . LYS . 50381 1 64 . PHE . 50381 1 65 . ARG . 50381 1 66 . ILE . 50381 1 67 . TYR . 50381 1 68 . ASN . 50381 1 69 . LEU . 50381 1 70 . CYS . 50381 1 71 . SER . 50381 1 72 . GLU . 50381 1 73 . ARG . 50381 1 74 . GLY . 50381 1 75 . TYR . 50381 1 76 . ASP . 50381 1 77 . GLU . 50381 1 78 . THR . 50381 1 79 . LYS . 50381 1 80 . PHE . 50381 1 81 . ASP . 50381 1 82 . ASN . 50381 1 83 . HIS . 50381 1 84 . VAL . 50381 1 85 . TYR . 50381 1 86 . ARG . 50381 1 87 . VAL . 50381 1 88 . MET . 50381 1 89 . ILE . 50381 1 90 . ASP . 50381 1 91 . ASP . 50381 1 92 . HIS . 50381 1 93 . ASN . 50381 1 94 . VAL . 50381 1 95 . PRO . 50381 1 96 . THR . 50381 1 97 . LEU . 50381 1 98 . VAL . 50381 1 99 . ASP . 50381 1 100 . LEU . 50381 1 101 . LEU . 50381 1 102 . LYS . 50381 1 103 . PHE . 50381 1 104 . ILE . 50381 1 105 . ASP . 50381 1 106 . ASP . 50381 1 107 . ALA . 50381 1 108 . LYS . 50381 1 109 . VAL . 50381 1 110 . TRP . 50381 1 111 . MET . 50381 1 112 . THR . 50381 1 113 . SER . 50381 1 114 . ASP . 50381 1 115 . PRO . 50381 1 116 . ASP . 50381 1 117 . HIS . 50381 1 118 . VAL . 50381 1 119 . ILE . 50381 1 120 . ALA . 50381 1 121 . ILE . 50381 1 122 . HIS . 50381 1 123 . SER . 50381 1 124 . LYS . 50381 1 125 . GLY . 50381 1 126 . GLY . 50381 1 127 . LYS . 50381 1 128 . GLY . 50381 1 129 . ARG . 50381 1 130 . THR . 50381 1 131 . GLY . 50381 1 132 . THR . 50381 1 133 . LEU . 50381 1 134 . VAL . 50381 1 135 . SER . 50381 1 136 . SER . 50381 1 137 . TRP . 50381 1 138 . LEU . 50381 1 139 . LEU . 50381 1 140 . GLU . 50381 1 141 . ASP . 50381 1 142 . GLY . 50381 1 143 . LYS . 50381 1 144 . PHE . 50381 1 145 . ASP . 50381 1 146 . THR . 50381 1 147 . ALA . 50381 1 148 . LYS . 50381 1 149 . GLU . 50381 1 150 . ALA . 50381 1 151 . LEU . 50381 1 152 . GLU . 50381 1 153 . TYR . 50381 1 154 . PHE . 50381 1 155 . GLY . 50381 1 156 . SER . 50381 1 157 . ARG . 50381 1 158 . ARG . 50381 1 159 . THR . 50381 1 160 . ASP . 50381 1 161 . PHE . 50381 1 162 . GLU . 50381 1 163 . VAL . 50381 1 164 . GLY . 50381 1 165 . ASP . 50381 1 166 . VAL . 50381 1 167 . PHE . 50381 1 168 . GLN . 50381 1 169 . GLY . 50381 1 170 . VAL . 50381 1 171 . GLU . 50381 1 172 . THR . 50381 1 173 . ALA . 50381 1 174 . SER . 50381 1 175 . GLN . 50381 1 176 . ILE . 50381 1 177 . ARG . 50381 1 178 . TYR . 50381 1 179 . VAL . 50381 1 180 . GLY . 50381 1 181 . TYR . 50381 1 182 . PHE . 50381 1 183 . GLU . 50381 1 184 . LYS . 50381 1 185 . ILE . 50381 1 186 . LYS . 50381 1 187 . LYS . 50381 1 188 . ASN . 50381 1 189 . TYR . 50381 1 190 . GLY . 50381 1 191 . GLY . 50381 1 192 . GLN . 50381 1 193 . LEU . 50381 1 194 . PRO . 50381 1 195 . PRO . 50381 1 196 . MET . 50381 1 197 . LYS . 50381 1 198 . LYS . 50381 1 199 . LEU . 50381 1 200 . LYS . 50381 1 201 . VAL . 50381 1 202 . THR . 50381 1 203 . GLY . 50381 1 204 . VAL . 50381 1 205 . THR . 50381 1 206 . ILE . 50381 1 207 . THR . 50381 1 208 . ALA . 50381 1 209 . ILE . 50381 1 210 . GLN . 50381 1 211 . GLY . 50381 1 212 . VAL . 50381 1 213 . GLY . 50381 1 214 . ARG . 50381 1 215 . GLY . 50381 1 216 . ASN . 50381 1 217 . GLY . 50381 1 218 . SER . 50381 1 219 . ASP . 50381 1 220 . LEU . 50381 1 221 . SER . 50381 1 222 . MET . 50381 1 223 . GLN . 50381 1 224 . ILE . 50381 1 225 . VAL . 50381 1 226 . SER . 50381 1 227 . GLU . 50381 1 228 . ARG . 50381 1 229 . GLN . 50381 1 230 . GLU . 50381 1 231 . VAL . 50381 1 232 . LEU . 50381 1 233 . LEU . 50381 1 234 . CYS . 50381 1 235 . LYS . 50381 1 236 . PHE . 50381 1 237 . ALA . 50381 1 238 . GLU . 50381 1 239 . GLY . 50381 1 240 . TYR . 50381 1 241 . ASN . 50381 1 242 . CYS . 50381 1 243 . ALA . 50381 1 244 . LEU . 50381 1 245 . GLN . 50381 1 246 . TYR . 50381 1 247 . ASP . 50381 1 248 . ALA . 50381 1 249 . THR . 50381 1 250 . ASP . 50381 1 251 . ASP . 50381 1 252 . CYS . 50381 1 253 . VAL . 50381 1 254 . THR . 50381 1 255 . CYS . 50381 1 256 . GLU . 50381 1 257 . VAL . 50381 1 258 . LYS . 50381 1 259 . ASN . 50381 1 260 . CYS . 50381 1 261 . PRO . 50381 1 262 . VAL . 50381 1 263 . LEU . 50381 1 264 . ALA . 50381 1 265 . GLY . 50381 1 266 . ASP . 50381 1 267 . ILE . 50381 1 268 . LYS . 50381 1 269 . VAL . 50381 1 270 . ARG . 50381 1 271 . PHE . 50381 1 272 . MET . 50381 1 273 . SER . 50381 1 274 . THR . 50381 1 275 . SER . 50381 1 276 . LYS . 50381 1 277 . SER . 50381 1 278 . LEU . 50381 1 279 . PRO . 50381 1 280 . ARG . 50381 1 281 . GLY . 50381 1 282 . TYR . 50381 1 283 . ASP . 50381 1 284 . ASN . 50381 1 285 . CYS . 50381 1 286 . PRO . 50381 1 287 . PHE . 50381 1 288 . TYR . 50381 1 289 . PHE . 50381 1 290 . TRP . 50381 1 291 . PHE . 50381 1 292 . ASN . 50381 1 293 . THR . 50381 1 294 . SER . 50381 1 295 . LEU . 50381 1 296 . VAL . 50381 1 297 . GLU . 50381 1 298 . GLY . 50381 1 299 . ASP . 50381 1 300 . HIS . 50381 1 301 . VAL . 50381 1 302 . THR . 50381 1 303 . LEU . 50381 1 304 . LYS . 50381 1 305 . ARG . 50381 1 306 . GLU . 50381 1 307 . GLU . 50381 1 308 . ILE . 50381 1 309 . ASP . 50381 1 310 . ASN . 50381 1 311 . PRO . 50381 1 312 . HIS . 50381 1 313 . LYS . 50381 1 314 . LYS . 50381 1 315 . LYS . 50381 1 316 . THR . 50381 1 317 . TRP . 50381 1 318 . LYS . 50381 1 319 . ILE . 50381 1 320 . TYR . 50381 1 321 . ARG . 50381 1 322 . ASP . 50381 1 323 . ASN . 50381 1 324 . PHE . 50381 1 325 . THR . 50381 1 326 . VAL . 50381 1 327 . LYS . 50381 1 328 . LEU . 50381 1 329 . THR . 50381 1 330 . PHE . 50381 1 331 . SER . 50381 1 332 . ASP . 50381 1 333 . ALA . 50381 1 334 . GLU . 50381 1 335 . ASP . 50381 1 336 . ILE . 50381 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 . LYS 1 1 50381 1 . ALA 2 2 50381 1 . SER 3 3 50381 1 . SER 4 4 50381 1 . ARG 5 5 50381 1 . ARG 6 6 50381 1 . THR 7 7 50381 1 . ILE 8 8 50381 1 . SER 9 9 50381 1 . GLN 10 10 50381 1 . ASN 11 11 50381 1 . LYS 12 12 50381 1 . ARG 13 13 50381 1 . ARG 14 14 50381 1 . TYR 15 15 50381 1 . ARG 16 16 50381 1 . LYS 17 17 50381 1 . ASP 18 18 50381 1 . GLY 19 19 50381 1 . PHE 20 20 50381 1 . ASP 21 21 50381 1 . LEU 22 22 50381 1 . ASP 23 23 50381 1 . LEU 24 24 50381 1 . THR 25 25 50381 1 . TYR 26 26 50381 1 . VAL 27 27 50381 1 . THR 28 28 50381 1 . ASP 29 29 50381 1 . HIS 30 30 50381 1 . VAL 31 31 50381 1 . ILE 32 32 50381 1 . ALA 33 33 50381 1 . MET 34 34 50381 1 . SER 35 35 50381 1 . PHE 36 36 50381 1 . PRO 37 37 50381 1 . SER 38 38 50381 1 . SER 39 39 50381 1 . GLY 40 40 50381 1 . ARG 41 41 50381 1 . GLN 42 42 50381 1 . SER 43 43 50381 1 . LEU 44 44 50381 1 . PHE 45 45 50381 1 . ARG 46 46 50381 1 . ASN 47 47 50381 1 . PRO 48 48 50381 1 . ILE 49 49 50381 1 . GLY 50 50 50381 1 . GLU 51 51 50381 1 . VAL 52 52 50381 1 . SER 53 53 50381 1 . ARG 54 54 50381 1 . PHE 55 55 50381 1 . PHE 56 56 50381 1 . LYS 57 57 50381 1 . THR 58 58 50381 1 . LYS 59 59 50381 1 . HIS 60 60 50381 1 . PRO 61 61 50381 1 . ASP 62 62 50381 1 . LYS 63 63 50381 1 . PHE 64 64 50381 1 . ARG 65 65 50381 1 . ILE 66 66 50381 1 . TYR 67 67 50381 1 . ASN 68 68 50381 1 . LEU 69 69 50381 1 . CYS 70 70 50381 1 . SER 71 71 50381 1 . GLU 72 72 50381 1 . ARG 73 73 50381 1 . GLY 74 74 50381 1 . TYR 75 75 50381 1 . ASP 76 76 50381 1 . GLU 77 77 50381 1 . THR 78 78 50381 1 . LYS 79 79 50381 1 . PHE 80 80 50381 1 . ASP 81 81 50381 1 . ASN 82 82 50381 1 . HIS 83 83 50381 1 . VAL 84 84 50381 1 . TYR 85 85 50381 1 . ARG 86 86 50381 1 . VAL 87 87 50381 1 . MET 88 88 50381 1 . ILE 89 89 50381 1 . ASP 90 90 50381 1 . ASP 91 91 50381 1 . HIS 92 92 50381 1 . ASN 93 93 50381 1 . VAL 94 94 50381 1 . PRO 95 95 50381 1 . THR 96 96 50381 1 . LEU 97 97 50381 1 . VAL 98 98 50381 1 . ASP 99 99 50381 1 . LEU 100 100 50381 1 . LEU 101 101 50381 1 . LYS 102 102 50381 1 . PHE 103 103 50381 1 . ILE 104 104 50381 1 . ASP 105 105 50381 1 . ASP 106 106 50381 1 . ALA 107 107 50381 1 . LYS 108 108 50381 1 . VAL 109 109 50381 1 . TRP 110 110 50381 1 . MET 111 111 50381 1 . THR 112 112 50381 1 . SER 113 113 50381 1 . ASP 114 114 50381 1 . PRO 115 115 50381 1 . ASP 116 116 50381 1 . HIS 117 117 50381 1 . VAL 118 118 50381 1 . ILE 119 119 50381 1 . ALA 120 120 50381 1 . ILE 121 121 50381 1 . HIS 122 122 50381 1 . SER 123 123 50381 1 . LYS 124 124 50381 1 . GLY 125 125 50381 1 . GLY 126 126 50381 1 . LYS 127 127 50381 1 . GLY 128 128 50381 1 . ARG 129 129 50381 1 . THR 130 130 50381 1 . GLY 131 131 50381 1 . THR 132 132 50381 1 . LEU 133 133 50381 1 . VAL 134 134 50381 1 . SER 135 135 50381 1 . SER 136 136 50381 1 . TRP 137 137 50381 1 . LEU 138 138 50381 1 . LEU 139 139 50381 1 . GLU 140 140 50381 1 . ASP 141 141 50381 1 . GLY 142 142 50381 1 . LYS 143 143 50381 1 . PHE 144 144 50381 1 . ASP 145 145 50381 1 . THR 146 146 50381 1 . ALA 147 147 50381 1 . LYS 148 148 50381 1 . GLU 149 149 50381 1 . ALA 150 150 50381 1 . LEU 151 151 50381 1 . GLU 152 152 50381 1 . TYR 153 153 50381 1 . PHE 154 154 50381 1 . GLY 155 155 50381 1 . SER 156 156 50381 1 . ARG 157 157 50381 1 . ARG 158 158 50381 1 . THR 159 159 50381 1 . ASP 160 160 50381 1 . PHE 161 161 50381 1 . GLU 162 162 50381 1 . VAL 163 163 50381 1 . GLY 164 164 50381 1 . ASP 165 165 50381 1 . VAL 166 166 50381 1 . PHE 167 167 50381 1 . GLN 168 168 50381 1 . GLY 169 169 50381 1 . VAL 170 170 50381 1 . GLU 171 171 50381 1 . THR 172 172 50381 1 . ALA 173 173 50381 1 . SER 174 174 50381 1 . GLN 175 175 50381 1 . ILE 176 176 50381 1 . ARG 177 177 50381 1 . TYR 178 178 50381 1 . VAL 179 179 50381 1 . GLY 180 180 50381 1 . TYR 181 181 50381 1 . PHE 182 182 50381 1 . GLU 183 183 50381 1 . LYS 184 184 50381 1 . ILE 185 185 50381 1 . LYS 186 186 50381 1 . LYS 187 187 50381 1 . ASN 188 188 50381 1 . TYR 189 189 50381 1 . GLY 190 190 50381 1 . GLY 191 191 50381 1 . GLN 192 192 50381 1 . LEU 193 193 50381 1 . PRO 194 194 50381 1 . PRO 195 195 50381 1 . MET 196 196 50381 1 . LYS 197 197 50381 1 . LYS 198 198 50381 1 . LEU 199 199 50381 1 . LYS 200 200 50381 1 . VAL 201 201 50381 1 . THR 202 202 50381 1 . GLY 203 203 50381 1 . VAL 204 204 50381 1 . THR 205 205 50381 1 . ILE 206 206 50381 1 . THR 207 207 50381 1 . ALA 208 208 50381 1 . ILE 209 209 50381 1 . GLN 210 210 50381 1 . GLY 211 211 50381 1 . VAL 212 212 50381 1 . GLY 213 213 50381 1 . ARG 214 214 50381 1 . GLY 215 215 50381 1 . ASN 216 216 50381 1 . GLY 217 217 50381 1 . SER 218 218 50381 1 . ASP 219 219 50381 1 . LEU 220 220 50381 1 . SER 221 221 50381 1 . MET 222 222 50381 1 . GLN 223 223 50381 1 . ILE 224 224 50381 1 . VAL 225 225 50381 1 . SER 226 226 50381 1 . GLU 227 227 50381 1 . ARG 228 228 50381 1 . GLN 229 229 50381 1 . GLU 230 230 50381 1 . VAL 231 231 50381 1 . LEU 232 232 50381 1 . LEU 233 233 50381 1 . CYS 234 234 50381 1 . LYS 235 235 50381 1 . PHE 236 236 50381 1 . ALA 237 237 50381 1 . GLU 238 238 50381 1 . GLY 239 239 50381 1 . TYR 240 240 50381 1 . ASN 241 241 50381 1 . CYS 242 242 50381 1 . ALA 243 243 50381 1 . LEU 244 244 50381 1 . GLN 245 245 50381 1 . TYR 246 246 50381 1 . ASP 247 247 50381 1 . ALA 248 248 50381 1 . THR 249 249 50381 1 . ASP 250 250 50381 1 . ASP 251 251 50381 1 . CYS 252 252 50381 1 . VAL 253 253 50381 1 . THR 254 254 50381 1 . CYS 255 255 50381 1 . GLU 256 256 50381 1 . VAL 257 257 50381 1 . LYS 258 258 50381 1 . ASN 259 259 50381 1 . CYS 260 260 50381 1 . PRO 261 261 50381 1 . VAL 262 262 50381 1 . LEU 263 263 50381 1 . ALA 264 264 50381 1 . GLY 265 265 50381 1 . ASP 266 266 50381 1 . ILE 267 267 50381 1 . LYS 268 268 50381 1 . VAL 269 269 50381 1 . ARG 270 270 50381 1 . PHE 271 271 50381 1 . MET 272 272 50381 1 . SER 273 273 50381 1 . THR 274 274 50381 1 . SER 275 275 50381 1 . LYS 276 276 50381 1 . SER 277 277 50381 1 . LEU 278 278 50381 1 . PRO 279 279 50381 1 . ARG 280 280 50381 1 . GLY 281 281 50381 1 . TYR 282 282 50381 1 . ASP 283 283 50381 1 . ASN 284 284 50381 1 . CYS 285 285 50381 1 . PRO 286 286 50381 1 . PHE 287 287 50381 1 . TYR 288 288 50381 1 . PHE 289 289 50381 1 . TRP 290 290 50381 1 . PHE 291 291 50381 1 . ASN 292 292 50381 1 . THR 293 293 50381 1 . SER 294 294 50381 1 . LEU 295 295 50381 1 . VAL 296 296 50381 1 . GLU 297 297 50381 1 . GLY 298 298 50381 1 . ASP 299 299 50381 1 . HIS 300 300 50381 1 . VAL 301 301 50381 1 . THR 302 302 50381 1 . LEU 303 303 50381 1 . LYS 304 304 50381 1 . ARG 305 305 50381 1 . GLU 306 306 50381 1 . GLU 307 307 50381 1 . ILE 308 308 50381 1 . ASP 309 309 50381 1 . ASN 310 310 50381 1 . PRO 311 311 50381 1 . HIS 312 312 50381 1 . LYS 313 313 50381 1 . LYS 314 314 50381 1 . LYS 315 315 50381 1 . THR 316 316 50381 1 . TRP 317 317 50381 1 . LYS 318 318 50381 1 . ILE 319 319 50381 1 . TYR 320 320 50381 1 . ARG 321 321 50381 1 . ASP 322 322 50381 1 . ASN 323 323 50381 1 . PHE 324 324 50381 1 . THR 325 325 50381 1 . VAL 326 326 50381 1 . LYS 327 327 50381 1 . LEU 328 328 50381 1 . THR 329 329 50381 1 . PHE 330 330 50381 1 . SER 331 331 50381 1 . ASP 332 332 50381 1 . ALA 333 333 50381 1 . GLU 334 334 50381 1 . ASP 335 335 50381 1 . ILE 336 336 50381 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50381 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; CYXDXXDXDPENEPFDED ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details CYpSDpTpTDpSDPENEPFDED _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 . CYS . 50381 2 2 . TYR . 50381 2 3 . SEP . 50381 2 4 . ASP . 50381 2 5 . TPO . 50381 2 6 . TPO . 50381 2 7 . ASP . 50381 2 8 . SEP . 50381 2 9 . ASP . 50381 2 10 . PRO . 50381 2 11 . GLU . 50381 2 12 . ASN . 50381 2 13 . GLU . 50381 2 14 . PRO . 50381 2 15 . PHE . 50381 2 16 . ASP . 50381 2 17 . GLU . 50381 2 18 . ASP . 50381 2 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 . CYS 1 1 50381 2 . TYR 2 2 50381 2 . SEP 3 3 50381 2 . ASP 4 4 50381 2 . TPO 5 5 50381 2 . TPO 6 6 50381 2 . ASP 7 7 50381 2 . SEP 8 8 50381 2 . ASP 9 9 50381 2 . PRO 10 10 50381 2 . GLU 11 11 50381 2 . ASN 12 12 50381 2 . GLU 13 13 50381 2 . PRO 14 14 50381 2 . PHE 15 15 50381 2 . ASP 16 16 50381 2 . GLU 17 17 50381 2 . ASP 18 18 50381 2 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 50381 _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 . 7719 organism . 'Ciona intestinalis' 'vase tunicate' . . Eukaryota Metazoa Ciona intestinalis . . . . . . . . . . . Ci-VSP . 50381 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 50381 _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 Rosetta' . . plasmid . . pET28a . . . 50381 1 2 2 $entity_2 . 'peptide synthesis' . . . . . . . . . . . . . . . . 50381 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 50381 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 50381 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50381 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50381 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 50381 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 50381 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 50381 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 50381 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50381 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 50381 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 50381 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 50381 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 50381 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 50381 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 50381 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 50381 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 50381 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 50381 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 50381 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 50381 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 50381 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 50381 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 50381 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 50381 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 50381 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 50381 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 50381 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 50381 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 50381 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50381 SEP 2 . SING N H no N 2 . 50381 SEP 3 . SING N H2 no N 3 . 50381 SEP 4 . SING CA CB no N 4 . 50381 SEP 5 . SING CA C no N 5 . 50381 SEP 6 . SING CA HA no N 6 . 50381 SEP 7 . SING CB OG no N 7 . 50381 SEP 8 . SING CB HB2 no N 8 . 50381 SEP 9 . SING CB HB3 no N 9 . 50381 SEP 10 . SING OG P no N 10 . 50381 SEP 11 . DOUB C O no N 11 . 50381 SEP 12 . SING C OXT no N 12 . 50381 SEP 13 . SING OXT HXT no N 13 . 50381 SEP 14 . DOUB P O1P no N 14 . 50381 SEP 15 . SING P O2P no N 15 . 50381 SEP 16 . SING P O3P no N 16 . 50381 SEP 17 . SING O2P HOP2 no N 17 . 50381 SEP 18 . SING O3P HOP3 no N 18 . 50381 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 50381 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50381 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50381 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50381 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 50381 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 50381 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 50381 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 50381 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50381 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 50381 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 50381 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 50381 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 50381 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 50381 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 50381 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 50381 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 50381 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 50381 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 50381 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 50381 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 50381 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 50381 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 50381 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 50381 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 50381 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 50381 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 50381 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 50381 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 50381 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 50381 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 50381 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 50381 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 50381 TPO 2 . SING N H no N 2 . 50381 TPO 3 . SING N H2 no N 3 . 50381 TPO 4 . SING CA CB no N 4 . 50381 TPO 5 . SING CA C no N 5 . 50381 TPO 6 . SING CA HA no N 6 . 50381 TPO 7 . SING CB CG2 no N 7 . 50381 TPO 8 . SING CB OG1 no N 8 . 50381 TPO 9 . SING CB HB no N 9 . 50381 TPO 10 . SING CG2 HG21 no N 10 . 50381 TPO 11 . SING CG2 HG22 no N 11 . 50381 TPO 12 . SING CG2 HG23 no N 12 . 50381 TPO 13 . SING OG1 P no N 13 . 50381 TPO 14 . DOUB P O1P no N 14 . 50381 TPO 15 . SING P O2P no N 15 . 50381 TPO 16 . SING P O3P no N 16 . 50381 TPO 17 . SING O2P HOP2 no N 17 . 50381 TPO 18 . SING O3P HOP3 no N 18 . 50381 TPO 19 . DOUB C O no N 19 . 50381 TPO 20 . SING C OXT no N 20 . 50381 TPO 21 . SING OXT HXT no N 21 . 50381 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50381 _Sample.ID 1 _Sample.Name 'VSP + 4 eq 4P-PTEN-Ctail' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'Voltage Sensing Phosphatase' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 175 150 200 uM . . . . 50381 1 2 'Tetra-phosphorylated PTEN C-tail' 'natural abundance' . . 2 $entity_2 . . 800 600 1000 uM . . . . 50381 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 50381 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'VSP + 4eq 4P-PTEN-Ctail' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 50381 1 pH 7.5 . pH 50381 1 pressure 1 . atm 50381 1 temperature 298 . K 50381 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50381 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50381 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50381 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50381 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50381 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50381 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Harvard/MIT 800 MHz (Octagon)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50381 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Harvard/MIT 900 MHz (Nonagon)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50381 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'DFCI 800 MHz (Euler)' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 50381 _Experiment_list.ID 1 _Experiment_list.Details ; 2 '3D HNCA' 'Several optimal control decoupling schemes were used (BADCOP)' 6 '2D 1H-15N HSQC' 'Several selective unlabelling schemes were used (Arg, Asn, His, Lys, Gln)' 7 '2D 1H-15N HSQC' 'Several site-directed mutants were used (R13G, R46G, H122G, R158A, K276G, R280G, K314A)' ; 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 . . . . . . . . . . . . . . . . . 50381 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 50381 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50381 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50381 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50381 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50381 1 7 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 50381 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 50381 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Internal water' _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 'methyl carbons' . . . . ppm 55.935 internal indirect 1 . . . . . 50381 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 50381 1 N 15 water nitrogen . . . . ppm 118.08 internal indirect 1 . . . . . 50381 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 50381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'VSP partial backbone assignment' _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 HNCA' . . . 50381 1 3 '3D HN(CO)CA' . . . 50381 1 4 '3D HN(CA)CO' . . . 50381 1 5 '3D HNCO' . . . 50381 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 3 $software_3 . . 50381 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 2 2 ALA C C 13 174.180 0.000 . 1 . . . . . 2 A C . 50381 1 2 . 1 . 1 2 2 ALA CA C 13 50.866 0.000 . 1 . . . . . 2 A CA . 50381 1 3 . 1 . 1 3 3 SER H H 1 8.247 0.000 . 1 . . . . . 3 S H . 50381 1 4 . 1 . 1 3 3 SER C C 13 174.275 0.000 . 1 . . . . . 3 S C . 50381 1 5 . 1 . 1 3 3 SER CA C 13 52.879 0.000 . 1 . . . . . 3 S CA . 50381 1 6 . 1 . 1 3 3 SER N N 15 110.655 0.000 . 1 . . . . . 3 S N . 50381 1 7 . 1 . 1 4 4 SER H H 1 9.080 0.000 . 1 . . . . . 4 S H . 50381 1 8 . 1 . 1 4 4 SER CA C 13 52.060 0.000 . 1 . . . . . 4 S CA . 50381 1 9 . 1 . 1 4 4 SER N N 15 118.222 0.000 . 1 . . . . . 4 S N . 50381 1 10 . 1 . 1 15 15 TYR CA C 13 59.685 0.000 . 1 . . . . . 15 Y CA . 50381 1 11 . 1 . 1 16 16 ARG H H 1 7.969 0.000 . 1 . . . . . 16 R H . 50381 1 12 . 1 . 1 16 16 ARG CA C 13 51.468 0.000 . 1 . . . . . 16 R CA . 50381 1 13 . 1 . 1 16 16 ARG N N 15 128.571 0.000 . 1 . . . . . 16 R N . 50381 1 14 . 1 . 1 17 17 LYS H H 1 8.601 0.000 . 1 . . . . . 17 K H . 50381 1 15 . 1 . 1 17 17 LYS CA C 13 57.291 0.000 . 1 . . . . . 17 K CA . 50381 1 16 . 1 . 1 17 17 LYS N N 15 126.238 0.000 . 1 . . . . . 17 K N . 50381 1 17 . 1 . 1 18 18 ASP H H 1 8.497 0.000 . 1 . . . . . 18 D H . 50381 1 18 . 1 . 1 18 18 ASP C C 13 176.306 0.000 . 1 . . . . . 18 D C . 50381 1 19 . 1 . 1 18 18 ASP CA C 13 51.021 0.000 . 1 . . . . . 18 D CA . 50381 1 20 . 1 . 1 18 18 ASP N N 15 122.885 0.000 . 1 . . . . . 18 D N . 50381 1 21 . 1 . 1 19 19 GLY H H 1 7.174 0.000 . 1 . . . . . 19 G H . 50381 1 22 . 1 . 1 19 19 GLY CA C 13 42.141 0.000 . 1 . . . . . 19 G CA . 50381 1 23 . 1 . 1 19 19 GLY N N 15 104.285 0.000 . 1 . . . . . 19 G N . 50381 1 24 . 1 . 1 20 20 PHE H H 1 7.831 0.000 . 1 . . . . . 20 F H . 50381 1 25 . 1 . 1 20 20 PHE N N 15 120.601 0.000 . 1 . . . . . 20 F N . 50381 1 26 . 1 . 1 27 27 VAL C C 13 175.574 0.000 . 1 . . . . . 27 V C . 50381 1 27 . 1 . 1 27 27 VAL CA C 13 58.986 0.000 . 1 . . . . . 27 V CA . 50381 1 28 . 1 . 1 28 28 THR H H 1 9.196 0.000 . 1 . . . . . 28 T H . 50381 1 29 . 1 . 1 28 28 THR CA C 13 55.236 0.000 . 1 . . . . . 28 T CA . 50381 1 30 . 1 . 1 28 28 THR N N 15 119.567 0.000 . 1 . . . . . 28 T N . 50381 1 31 . 1 . 1 29 29 ASP H H 1 9.214 0.000 . 1 . . . . . 29 D H . 50381 1 32 . 1 . 1 29 29 ASP CA C 13 52.167 0.000 . 1 . . . . . 29 D CA . 50381 1 33 . 1 . 1 29 29 ASP N N 15 126.086 0.000 . 1 . . . . . 29 D N . 50381 1 34 . 1 . 1 30 30 HIS H H 1 7.397 0.000 . 1 . . . . . 30 H H . 50381 1 35 . 1 . 1 30 30 HIS C C 13 173.299 0.000 . 1 . . . . . 30 H C . 50381 1 36 . 1 . 1 30 30 HIS CA C 13 50.522 0.000 . 1 . . . . . 30 H CA . 50381 1 37 . 1 . 1 30 30 HIS N N 15 120.488 0.000 . 1 . . . . . 30 H N . 50381 1 38 . 1 . 1 31 31 VAL H H 1 7.015 0.000 . 1 . . . . . 31 V H . 50381 1 39 . 1 . 1 31 31 VAL CA C 13 56.794 0.000 . 1 . . . . . 31 V CA . 50381 1 40 . 1 . 1 31 31 VAL N N 15 117.363 0.000 . 1 . . . . . 31 V N . 50381 1 41 . 1 . 1 32 32 ILE H H 1 8.023 0.000 . 1 . . . . . 32 I H . 50381 1 42 . 1 . 1 32 32 ILE CA C 13 63.468 0.000 . 1 . . . . . 32 I CA . 50381 1 43 . 1 . 1 32 32 ILE N N 15 122.201 0.000 . 1 . . . . . 32 I N . 50381 1 44 . 1 . 1 73 73 ARG C C 13 177.303 0.000 . 1 . . . . . 73 R C . 50381 1 45 . 1 . 1 73 73 ARG CA C 13 53.216 0.000 . 1 . . . . . 73 R CA . 50381 1 46 . 1 . 1 74 74 GLY H H 1 7.630 0.000 . 1 . . . . . 74 G H . 50381 1 47 . 1 . 1 74 74 GLY C C 13 174.961 0.000 . 1 . . . . . 74 G C . 50381 1 48 . 1 . 1 74 74 GLY CA C 13 44.423 0.000 . 1 . . . . . 74 G CA . 50381 1 49 . 1 . 1 74 74 GLY N N 15 110.377 0.000 . 1 . . . . . 74 G N . 50381 1 50 . 1 . 1 75 75 TYR H H 1 7.439 0.000 . 1 . . . . . 75 Y H . 50381 1 51 . 1 . 1 75 75 TYR CA C 13 54.760 0.000 . 1 . . . . . 75 Y CA . 50381 1 52 . 1 . 1 75 75 TYR N N 15 120.047 0.000 . 1 . . . . . 75 Y N . 50381 1 53 . 1 . 1 76 76 ASP H H 1 8.664 0.000 . 1 . . . . . 76 D H . 50381 1 54 . 1 . 1 76 76 ASP CA C 13 50.673 0.000 . 1 . . . . . 76 D CA . 50381 1 55 . 1 . 1 76 76 ASP N N 15 121.563 0.000 . 1 . . . . . 76 D N . 50381 1 56 . 1 . 1 115 115 PRO CA C 13 60.843 0.000 . 1 . . . . . 115 P CA . 50381 1 57 . 1 . 1 116 116 ASP H H 1 8.763 0.000 . 1 . . . . . 116 D H . 50381 1 58 . 1 . 1 116 116 ASP C C 13 176.485 0.000 . 1 . . . . . 116 D C . 50381 1 59 . 1 . 1 116 116 ASP CA C 13 50.582 0.000 . 1 . . . . . 116 D CA . 50381 1 60 . 1 . 1 116 116 ASP N N 15 117.840 0.000 . 1 . . . . . 116 D N . 50381 1 61 . 1 . 1 117 117 HIS H H 1 7.523 0.000 . 1 . . . . . 117 H H . 50381 1 62 . 1 . 1 117 117 HIS CA C 13 51.579 0.000 . 1 . . . . . 117 H CA . 50381 1 63 . 1 . 1 117 117 HIS N N 15 119.664 0.000 . 1 . . . . . 117 H N . 50381 1 64 . 1 . 1 118 118 VAL H H 1 8.616 0.000 . 1 . . . . . 118 V H . 50381 1 65 . 1 . 1 118 118 VAL CA C 13 55.859 0.000 . 1 . . . . . 118 V CA . 50381 1 66 . 1 . 1 118 118 VAL N N 15 111.303 0.000 . 1 . . . . . 118 V N . 50381 1 67 . 1 . 1 119 119 ILE CA C 13 57.454 0.000 . 1 . . . . . 119 I CA . 50381 1 68 . 1 . 1 120 120 ALA H H 1 8.822 0.000 . 1 . . . . . 120 A H . 50381 1 69 . 1 . 1 120 120 ALA C C 13 174.848 0.000 . 1 . . . . . 120 A C . 50381 1 70 . 1 . 1 120 120 ALA CA C 13 50.645 0.000 . 1 . . . . . 120 A CA . 50381 1 71 . 1 . 1 120 120 ALA N N 15 131.482 0.000 . 1 . . . . . 120 A N . 50381 1 72 . 1 . 1 121 121 ILE H H 1 9.163 0.000 . 1 . . . . . 121 I H . 50381 1 73 . 1 . 1 121 121 ILE C C 13 176.654 0.000 . 1 . . . . . 121 I C . 50381 1 74 . 1 . 1 121 121 ILE CA C 13 53.365 0.000 . 1 . . . . . 121 I CA . 50381 1 75 . 1 . 1 121 121 ILE N N 15 123.018 0.000 . 1 . . . . . 121 I N . 50381 1 76 . 1 . 1 122 122 HIS H H 1 7.514 0.000 . 1 . . . . . 122 H H . 50381 1 77 . 1 . 1 122 122 HIS C C 13 175.993 0.000 . 1 . . . . . 122 H C . 50381 1 78 . 1 . 1 122 122 HIS CA C 13 50.272 0.000 . 1 . . . . . 122 H CA . 50381 1 79 . 1 . 1 122 122 HIS N N 15 116.826 0.000 . 1 . . . . . 122 H N . 50381 1 80 . 1 . 1 133 133 LEU H H 1 7.248 0.000 . 1 . . . . . 133 L H . 50381 1 81 . 1 . 1 133 133 LEU C C 13 171.900 0.000 . 1 . . . . . 133 L C . 50381 1 82 . 1 . 1 133 133 LEU CA C 13 54.067 0.000 . 1 . . . . . 133 L CA . 50381 1 83 . 1 . 1 133 133 LEU N N 15 109.773 0.000 . 1 . . . . . 133 L N . 50381 1 84 . 1 . 1 136 136 SER H H 1 8.796 0.000 . 1 . . . . . 136 S H . 50381 1 85 . 1 . 1 136 136 SER C C 13 173.693 0.000 . 1 . . . . . 136 S C . 50381 1 86 . 1 . 1 136 136 SER CA C 13 52.511 0.000 . 1 . . . . . 136 S CA . 50381 1 87 . 1 . 1 136 136 SER N N 15 126.447 0.000 . 1 . . . . . 136 S N . 50381 1 88 . 1 . 1 137 137 TRP H H 1 8.764 0.000 . 1 . . . . . 137 W H . 50381 1 89 . 1 . 1 137 137 TRP CA C 13 52.602 0.000 . 1 . . . . . 137 W CA . 50381 1 90 . 1 . 1 137 137 TRP N N 15 126.507 0.000 . 1 . . . . . 137 W N . 50381 1 91 . 1 . 1 139 139 LEU CA C 13 58.578 0.000 . 1 . . . . . 139 L CA . 50381 1 92 . 1 . 1 140 140 GLU H H 1 9.245 0.000 . 1 . . . . . 140 E H . 50381 1 93 . 1 . 1 140 140 GLU CA C 13 56.515 0.000 . 1 . . . . . 140 E CA . 50381 1 94 . 1 . 1 140 140 GLU N N 15 129.710 0.000 . 1 . . . . . 140 E N . 50381 1 95 . 1 . 1 141 141 ASP H H 1 9.244 0.000 . 1 . . . . . 141 D H . 50381 1 96 . 1 . 1 141 141 ASP CA C 13 54.069 0.000 . 1 . . . . . 141 D CA . 50381 1 97 . 1 . 1 141 141 ASP N N 15 118.755 0.000 . 1 . . . . . 141 D N . 50381 1 98 . 1 . 1 142 142 GLY H H 1 8.046 0.000 . 1 . . . . . 142 G H . 50381 1 99 . 1 . 1 142 142 GLY CA C 13 40.452 0.000 . 1 . . . . . 142 G CA . 50381 1 100 . 1 . 1 142 142 GLY N N 15 111.500 0.000 . 1 . . . . . 142 G N . 50381 1 101 . 1 . 1 189 189 TYR H H 1 7.240 0.000 . 1 . . . . . 189 Y H . 50381 1 102 . 1 . 1 189 189 TYR CA C 13 54.521 0.000 . 1 . . . . . 189 Y CA . 50381 1 103 . 1 . 1 189 189 TYR N N 15 116.870 0.000 . 1 . . . . . 189 Y N . 50381 1 104 . 1 . 1 190 190 GLY H H 1 8.127 0.000 . 1 . . . . . 190 G H . 50381 1 105 . 1 . 1 190 190 GLY C C 13 175.731 0.000 . 1 . . . . . 190 G C . 50381 1 106 . 1 . 1 190 190 GLY CA C 13 44.054 0.000 . 1 . . . . . 190 G CA . 50381 1 107 . 1 . 1 190 190 GLY N N 15 110.878 0.000 . 1 . . . . . 190 G N . 50381 1 108 . 1 . 1 191 191 GLY H H 1 8.303 0.000 . 1 . . . . . 191 G H . 50381 1 109 . 1 . 1 191 191 GLY C C 13 172.511 0.000 . 1 . . . . . 191 G C . 50381 1 110 . 1 . 1 191 191 GLY CA C 13 42.184 0.000 . 1 . . . . . 191 G CA . 50381 1 111 . 1 . 1 191 191 GLY N N 15 105.559 0.000 . 1 . . . . . 191 G N . 50381 1 112 . 1 . 1 192 192 GLN H H 1 7.173 0.000 . 1 . . . . . 192 Q H . 50381 1 113 . 1 . 1 192 192 GLN C C 13 173.054 0.000 . 1 . . . . . 192 Q C . 50381 1 114 . 1 . 1 192 192 GLN CA C 13 50.128 0.000 . 1 . . . . . 192 Q CA . 50381 1 115 . 1 . 1 192 192 GLN N N 15 119.067 0.000 . 1 . . . . . 192 Q N . 50381 1 116 . 1 . 1 193 193 LEU H H 1 7.870 0.000 . 1 . . . . . 193 L H . 50381 1 117 . 1 . 1 193 193 LEU CA C 13 56.285 0.000 . 1 . . . . . 193 L CA . 50381 1 118 . 1 . 1 193 193 LEU N N 15 118.608 0.000 . 1 . . . . . 193 L N . 50381 1 119 . 1 . 1 206 206 ILE C C 13 175.922 0.000 . 1 . . . . . 206 I C . 50381 1 120 . 1 . 1 206 206 ILE CA C 13 60.742 0.000 . 1 . . . . . 206 I CA . 50381 1 121 . 1 . 1 207 207 THR H H 1 7.061 0.000 . 1 . . . . . 207 T H . 50381 1 122 . 1 . 1 207 207 THR C C 13 172.198 0.000 . 1 . . . . . 207 T C . 50381 1 123 . 1 . 1 207 207 THR CA C 13 57.274 0.000 . 1 . . . . . 207 T CA . 50381 1 124 . 1 . 1 207 207 THR N N 15 114.651 0.000 . 1 . . . . . 207 T N . 50381 1 125 . 1 . 1 208 208 ALA H H 1 8.335 0.000 . 1 . . . . . 208 A H . 50381 1 126 . 1 . 1 208 208 ALA C C 13 175.969 0.000 . 1 . . . . . 208 A C . 50381 1 127 . 1 . 1 208 208 ALA CA C 13 49.263 0.000 . 1 . . . . . 208 A CA . 50381 1 128 . 1 . 1 208 208 ALA N N 15 119.981 0.000 . 1 . . . . . 208 A N . 50381 1 129 . 1 . 1 209 209 ILE H H 1 6.724 0.000 . 1 . . . . . 209 I H . 50381 1 130 . 1 . 1 209 209 ILE C C 13 176.003 0.000 . 1 . . . . . 209 I C . 50381 1 131 . 1 . 1 209 209 ILE CA C 13 55.211 0.000 . 1 . . . . . 209 I CA . 50381 1 132 . 1 . 1 209 209 ILE N N 15 117.818 0.000 . 1 . . . . . 209 I N . 50381 1 133 . 1 . 1 210 210 GLN H H 1 9.761 0.000 . 1 . . . . . 210 Q H . 50381 1 134 . 1 . 1 210 210 GLN C C 13 177.882 0.000 . 1 . . . . . 210 Q C . 50381 1 135 . 1 . 1 210 210 GLN CA C 13 55.880 0.000 . 1 . . . . . 210 Q CA . 50381 1 136 . 1 . 1 210 210 GLN N N 15 125.883 0.000 . 1 . . . . . 210 Q N . 50381 1 137 . 1 . 1 211 211 GLY H H 1 8.153 0.000 . 1 . . . . . 211 G H . 50381 1 138 . 1 . 1 211 211 GLY C C 13 173.148 0.000 . 1 . . . . . 211 G C . 50381 1 139 . 1 . 1 211 211 GLY CA C 13 42.021 0.000 . 1 . . . . . 211 G CA . 50381 1 140 . 1 . 1 211 211 GLY N N 15 113.163 0.000 . 1 . . . . . 211 G N . 50381 1 141 . 1 . 1 212 212 VAL H H 1 8.258 0.000 . 1 . . . . . 212 V H . 50381 1 142 . 1 . 1 212 212 VAL C C 13 176.456 0.000 . 1 . . . . . 212 V C . 50381 1 143 . 1 . 1 212 212 VAL CA C 13 58.548 0.000 . 1 . . . . . 212 V CA . 50381 1 144 . 1 . 1 212 212 VAL N N 15 123.174 0.000 . 1 . . . . . 212 V N . 50381 1 145 . 1 . 1 213 213 GLY H H 1 8.667 0.000 . 1 . . . . . 213 G H . 50381 1 146 . 1 . 1 213 213 GLY CA C 13 42.704 0.000 . 1 . . . . . 213 G CA . 50381 1 147 . 1 . 1 213 213 GLY N N 15 118.622 0.000 . 1 . . . . . 213 G N . 50381 1 148 . 1 . 1 214 214 ARG H H 1 8.673 0.000 . 1 . . . . . 214 R H . 50381 1 149 . 1 . 1 214 214 ARG C C 13 176.459 0.000 . 1 . . . . . 214 R C . 50381 1 150 . 1 . 1 214 214 ARG CA C 13 49.771 0.000 . 1 . . . . . 214 R CA . 50381 1 151 . 1 . 1 214 214 ARG N N 15 127.615 0.000 . 1 . . . . . 214 R N . 50381 1 152 . 1 . 1 215 215 GLY H H 1 7.478 0.000 . 1 . . . . . 215 G H . 50381 1 153 . 1 . 1 215 215 GLY CA C 13 42.775 0.000 . 1 . . . . . 215 G CA . 50381 1 154 . 1 . 1 215 215 GLY N N 15 113.399 0.000 . 1 . . . . . 215 G N . 50381 1 155 . 1 . 1 216 216 ASN H H 1 6.585 0.000 . 1 . . . . . 216 N H . 50381 1 156 . 1 . 1 216 216 ASN CA C 13 48.460 0.000 . 1 . . . . . 216 N CA . 50381 1 157 . 1 . 1 216 216 ASN N N 15 111.443 0.000 . 1 . . . . . 216 N N . 50381 1 158 . 1 . 1 217 217 GLY H H 1 8.465 0.000 . 1 . . . . . 217 G H . 50381 1 159 . 1 . 1 217 217 GLY C C 13 173.403 0.000 . 1 . . . . . 217 G C . 50381 1 160 . 1 . 1 217 217 GLY CA C 13 41.888 0.000 . 1 . . . . . 217 G CA . 50381 1 161 . 1 . 1 217 217 GLY N N 15 112.796 0.000 . 1 . . . . . 217 G N . 50381 1 162 . 1 . 1 218 218 SER H H 1 8.546 0.000 . 1 . . . . . 218 S H . 50381 1 163 . 1 . 1 218 218 SER CA C 13 52.945 0.000 . 1 . . . . . 218 S CA . 50381 1 164 . 1 . 1 218 218 SER N N 15 122.785 0.000 . 1 . . . . . 218 S N . 50381 1 165 . 1 . 1 219 219 ASP H H 1 7.744 0.000 . 1 . . . . . 219 D H . 50381 1 166 . 1 . 1 219 219 ASP CA C 13 52.567 0.000 . 1 . . . . . 219 D CA . 50381 1 167 . 1 . 1 219 219 ASP N N 15 118.452 0.000 . 1 . . . . . 219 D N . 50381 1 168 . 1 . 1 248 248 ALA H H 1 8.157 0.000 . 1 . . . . . 248 A H . 50381 1 169 . 1 . 1 248 248 ALA C C 13 180.047 0.000 . 1 . . . . . 248 A C . 50381 1 170 . 1 . 1 248 248 ALA CA C 13 50.698 0.000 . 1 . . . . . 248 A CA . 50381 1 171 . 1 . 1 248 248 ALA N N 15 128.785 0.000 . 1 . . . . . 248 A N . 50381 1 172 . 1 . 1 249 249 THR H H 1 8.026 0.000 . 1 . . . . . 249 T H . 50381 1 173 . 1 . 1 249 249 THR C C 13 175.585 0.000 . 1 . . . . . 249 T C . 50381 1 174 . 1 . 1 249 249 THR CA C 13 62.591 0.000 . 1 . . . . . 249 T CA . 50381 1 175 . 1 . 1 249 249 THR N N 15 115.554 0.000 . 1 . . . . . 249 T N . 50381 1 176 . 1 . 1 250 250 ASP H H 1 7.601 0.000 . 1 . . . . . 250 D H . 50381 1 177 . 1 . 1 250 250 ASP C C 13 175.272 0.000 . 1 . . . . . 250 D C . 50381 1 178 . 1 . 1 250 250 ASP CA C 13 50.894 0.000 . 1 . . . . . 250 D CA . 50381 1 179 . 1 . 1 250 250 ASP N N 15 120.632 0.000 . 1 . . . . . 250 D N . 50381 1 180 . 1 . 1 251 251 ASP H H 1 7.647 0.000 . 1 . . . . . 251 D H . 50381 1 181 . 1 . 1 251 251 ASP C C 13 174.583 0.000 . 1 . . . . . 251 D C . 50381 1 182 . 1 . 1 251 251 ASP CA C 13 51.254 0.000 . 1 . . . . . 251 D CA . 50381 1 183 . 1 . 1 251 251 ASP N N 15 120.800 0.000 . 1 . . . . . 251 D N . 50381 1 184 . 1 . 1 252 252 CYS H H 1 7.924 0.000 . 1 . . . . . 252 C H . 50381 1 185 . 1 . 1 252 252 CYS C C 13 173.067 0.000 . 1 . . . . . 252 C C . 50381 1 186 . 1 . 1 252 252 CYS CA C 13 52.589 0.000 . 1 . . . . . 252 C CA . 50381 1 187 . 1 . 1 252 252 CYS N N 15 113.665 0.000 . 1 . . . . . 252 C N . 50381 1 188 . 1 . 1 253 253 VAL H H 1 8.817 0.000 . 1 . . . . . 253 V H . 50381 1 189 . 1 . 1 253 253 VAL C C 13 173.993 0.000 . 1 . . . . . 253 V C . 50381 1 190 . 1 . 1 253 253 VAL CA C 13 56.446 0.000 . 1 . . . . . 253 V CA . 50381 1 191 . 1 . 1 253 253 VAL N N 15 119.016 0.000 . 1 . . . . . 253 V N . 50381 1 192 . 1 . 1 254 254 THR H H 1 8.715 0.000 . 1 . . . . . 254 T H . 50381 1 193 . 1 . 1 254 254 THR C C 13 173.485 0.000 . 1 . . . . . 254 T C . 50381 1 194 . 1 . 1 254 254 THR CA C 13 57.848 0.000 . 1 . . . . . 254 T CA . 50381 1 195 . 1 . 1 254 254 THR N N 15 120.127 0.000 . 1 . . . . . 254 T N . 50381 1 196 . 1 . 1 255 255 CYS H H 1 9.296 0.000 . 1 . . . . . 255 C H . 50381 1 197 . 1 . 1 255 255 CYS C C 13 174.859 0.000 . 1 . . . . . 255 C C . 50381 1 198 . 1 . 1 255 255 CYS CA C 13 51.869 0.000 . 1 . . . . . 255 C CA . 50381 1 199 . 1 . 1 255 255 CYS N N 15 125.277 0.000 . 1 . . . . . 255 C N . 50381 1 200 . 1 . 1 256 256 GLU H H 1 8.271 0.000 . 1 . . . . . 256 E H . 50381 1 201 . 1 . 1 256 256 GLU C C 13 175.790 0.000 . 1 . . . . . 256 E C . 50381 1 202 . 1 . 1 256 256 GLU CA C 13 53.221 0.000 . 1 . . . . . 256 E CA . 50381 1 203 . 1 . 1 256 256 GLU N N 15 128.774 0.000 . 1 . . . . . 256 E N . 50381 1 204 . 1 . 1 257 257 VAL H H 1 7.731 0.000 . 1 . . . . . 257 V H . 50381 1 205 . 1 . 1 257 257 VAL C C 13 174.721 0.000 . 1 . . . . . 257 V C . 50381 1 206 . 1 . 1 257 257 VAL CA C 13 59.210 0.000 . 1 . . . . . 257 V CA . 50381 1 207 . 1 . 1 257 257 VAL N N 15 127.187 0.000 . 1 . . . . . 257 V N . 50381 1 208 . 1 . 1 258 258 LYS H H 1 7.889 0.000 . 1 . . . . . 258 K H . 50381 1 209 . 1 . 1 258 258 LYS C C 13 173.868 0.000 . 1 . . . . . 258 K C . 50381 1 210 . 1 . 1 258 258 LYS CA C 13 50.853 0.000 . 1 . . . . . 258 K CA . 50381 1 211 . 1 . 1 258 258 LYS N N 15 128.405 0.000 . 1 . . . . . 258 K N . 50381 1 212 . 1 . 1 259 259 ASN H H 1 8.331 0.000 . 1 . . . . . 259 N H . 50381 1 213 . 1 . 1 259 259 ASN C C 13 174.552 0.000 . 1 . . . . . 259 N C . 50381 1 214 . 1 . 1 259 259 ASN CA C 13 50.786 0.000 . 1 . . . . . 259 N CA . 50381 1 215 . 1 . 1 259 259 ASN N N 15 108.565 0.000 . 1 . . . . . 259 N N . 50381 1 216 . 1 . 1 260 260 CYS H H 1 8.047 0.000 . 1 . . . . . 260 C H . 50381 1 217 . 1 . 1 260 260 CYS CA C 13 54.406 0.000 . 1 . . . . . 260 C CA . 50381 1 218 . 1 . 1 260 260 CYS N N 15 120.438 0.000 . 1 . . . . . 260 C N . 50381 1 219 . 1 . 1 264 264 ALA CA C 13 52.588 0.000 . 1 . . . . . 264 A CA . 50381 1 220 . 1 . 1 265 265 GLY H H 1 8.445 0.000 . 1 . . . . . 265 G H . 50381 1 221 . 1 . 1 265 265 GLY C C 13 174.093 0.000 . 1 . . . . . 265 G C . 50381 1 222 . 1 . 1 265 265 GLY CA C 13 42.313 0.000 . 1 . . . . . 265 G CA . 50381 1 223 . 1 . 1 265 265 GLY N N 15 104.524 0.000 . 1 . . . . . 265 G N . 50381 1 224 . 1 . 1 266 266 ASP H H 1 7.880 0.000 . 1 . . . . . 266 D H . 50381 1 225 . 1 . 1 266 266 ASP CA C 13 54.789 0.000 . 1 . . . . . 266 D CA . 50381 1 226 . 1 . 1 266 266 ASP N N 15 119.174 0.000 . 1 . . . . . 266 D N . 50381 1 227 . 1 . 1 267 267 ILE H H 1 8.300 0.000 . 1 . . . . . 267 I H . 50381 1 228 . 1 . 1 267 267 ILE N N 15 123.043 0.000 . 1 . . . . . 267 I N . 50381 1 229 . 1 . 1 271 271 PHE C C 13 175.190 0.000 . 1 . . . . . 271 F C . 50381 1 230 . 1 . 1 271 271 PHE CA C 13 58.864 0.000 . 1 . . . . . 271 F CA . 50381 1 231 . 1 . 1 272 272 MET H H 1 9.767 0.000 . 1 . . . . . 272 M H . 50381 1 232 . 1 . 1 272 272 MET C C 13 176.670 0.000 . 1 . . . . . 272 M C . 50381 1 233 . 1 . 1 272 272 MET CA C 13 49.746 0.000 . 1 . . . . . 272 M CA . 50381 1 234 . 1 . 1 272 272 MET N N 15 118.920 0.000 . 1 . . . . . 272 M N . 50381 1 235 . 1 . 1 273 273 SER H H 1 7.326 0.000 . 1 . . . . . 273 S H . 50381 1 236 . 1 . 1 273 273 SER C C 13 175.888 0.000 . 1 . . . . . 273 S C . 50381 1 237 . 1 . 1 273 273 SER CA C 13 52.017 0.000 . 1 . . . . . 273 S CA . 50381 1 238 . 1 . 1 273 273 SER N N 15 120.107 0.000 . 1 . . . . . 273 S N . 50381 1 239 . 1 . 1 274 274 THR H H 1 7.061 0.000 . 1 . . . . . 274 T H . 50381 1 240 . 1 . 1 274 274 THR C C 13 174.086 0.000 . 1 . . . . . 274 T C . 50381 1 241 . 1 . 1 274 274 THR CA C 13 55.488 0.000 . 1 . . . . . 274 T CA . 50381 1 242 . 1 . 1 274 274 THR N N 15 105.190 0.000 . 1 . . . . . 274 T N . 50381 1 243 . 1 . 1 294 294 SER CA C 13 57.516 0.000 . 1 . . . . . 294 S CA . 50381 1 244 . 1 . 1 295 295 LEU H H 1 7.329 0.000 . 1 . . . . . 295 L H . 50381 1 245 . 1 . 1 295 295 LEU C C 13 176.848 0.000 . 1 . . . . . 295 L C . 50381 1 246 . 1 . 1 295 295 LEU CA C 13 50.456 0.000 . 1 . . . . . 295 L CA . 50381 1 247 . 1 . 1 295 295 LEU N N 15 121.235 0.000 . 1 . . . . . 295 L N . 50381 1 248 . 1 . 1 296 296 VAL H H 1 6.831 0.000 . 1 . . . . . 296 V H . 50381 1 249 . 1 . 1 296 296 VAL C C 13 175.672 0.000 . 1 . . . . . 296 V C . 50381 1 250 . 1 . 1 296 296 VAL CA C 13 59.905 0.000 . 1 . . . . . 296 V CA . 50381 1 251 . 1 . 1 296 296 VAL N N 15 121.366 0.000 . 1 . . . . . 296 V N . 50381 1 252 . 1 . 1 297 297 GLU H H 1 8.729 0.000 . 1 . . . . . 297 E H . 50381 1 253 . 1 . 1 297 297 GLU C C 13 175.842 0.000 . 1 . . . . . 297 E C . 50381 1 254 . 1 . 1 297 297 GLU CA C 13 52.473 0.000 . 1 . . . . . 297 E CA . 50381 1 255 . 1 . 1 297 297 GLU N N 15 128.565 0.000 . 1 . . . . . 297 E N . 50381 1 256 . 1 . 1 298 298 GLY H H 1 8.161 0.000 . 1 . . . . . 298 G H . 50381 1 257 . 1 . 1 298 298 GLY C C 13 173.758 0.000 . 1 . . . . . 298 G C . 50381 1 258 . 1 . 1 298 298 GLY CA C 13 42.423 0.000 . 1 . . . . . 298 G CA . 50381 1 259 . 1 . 1 298 298 GLY N N 15 110.902 0.000 . 1 . . . . . 298 G N . 50381 1 260 . 1 . 1 299 299 ASP H H 1 8.164 0.000 . 1 . . . . . 299 D H . 50381 1 261 . 1 . 1 299 299 ASP C C 13 175.563 0.000 . 1 . . . . . 299 D C . 50381 1 262 . 1 . 1 299 299 ASP CA C 13 50.486 0.000 . 1 . . . . . 299 D CA . 50381 1 263 . 1 . 1 299 299 ASP N N 15 119.356 0.000 . 1 . . . . . 299 D N . 50381 1 264 . 1 . 1 300 300 HIS H H 1 8.541 0.000 . 1 . . . . . 300 H H . 50381 1 265 . 1 . 1 300 300 HIS C C 13 173.525 0.000 . 1 . . . . . 300 H C . 50381 1 266 . 1 . 1 300 300 HIS CA C 13 52.487 0.000 . 1 . . . . . 300 H CA . 50381 1 267 . 1 . 1 300 300 HIS N N 15 116.433 0.000 . 1 . . . . . 300 H N . 50381 1 268 . 1 . 1 301 301 VAL H H 1 8.307 0.000 . 1 . . . . . 301 V H . 50381 1 269 . 1 . 1 301 301 VAL C C 13 172.752 0.000 . 1 . . . . . 301 V C . 50381 1 270 . 1 . 1 301 301 VAL CA C 13 57.930 0.000 . 1 . . . . . 301 V CA . 50381 1 271 . 1 . 1 301 301 VAL N N 15 117.316 0.000 . 1 . . . . . 301 V N . 50381 1 272 . 1 . 1 302 302 THR H H 1 8.560 0.000 . 1 . . . . . 302 T H . 50381 1 273 . 1 . 1 302 302 THR C C 13 173.244 0.000 . 1 . . . . . 302 T C . 50381 1 274 . 1 . 1 302 302 THR CA C 13 58.752 0.000 . 1 . . . . . 302 T CA . 50381 1 275 . 1 . 1 302 302 THR N N 15 124.125 0.000 . 1 . . . . . 302 T N . 50381 1 276 . 1 . 1 303 303 LEU H H 1 8.997 0.000 . 1 . . . . . 303 L H . 50381 1 277 . 1 . 1 303 303 LEU C C 13 175.432 0.000 . 1 . . . . . 303 L C . 50381 1 278 . 1 . 1 303 303 LEU CA C 13 50.256 0.000 . 1 . . . . . 303 L CA . 50381 1 279 . 1 . 1 303 303 LEU N N 15 129.819 0.000 . 1 . . . . . 303 L N . 50381 1 280 . 1 . 1 304 304 LYS H H 1 8.589 0.000 . 1 . . . . . 304 K H . 50381 1 281 . 1 . 1 304 304 LYS C C 13 177.133 0.000 . 1 . . . . . 304 K C . 50381 1 282 . 1 . 1 304 304 LYS CA C 13 52.242 0.000 . 1 . . . . . 304 K CA . 50381 1 283 . 1 . 1 304 304 LYS N N 15 121.585 0.000 . 1 . . . . . 304 K N . 50381 1 284 . 1 . 1 305 305 ARG H H 1 7.858 0.000 . 1 . . . . . 305 R H . 50381 1 285 . 1 . 1 305 305 ARG C C 13 174.054 0.000 . 1 . . . . . 305 R C . 50381 1 286 . 1 . 1 305 305 ARG CA C 13 57.968 0.000 . 1 . . . . . 305 R CA . 50381 1 287 . 1 . 1 305 305 ARG N N 15 120.611 0.000 . 1 . . . . . 305 R N . 50381 1 288 . 1 . 1 306 306 GLU H H 1 9.183 0.000 . 1 . . . . . 306 E H . 50381 1 289 . 1 . 1 306 306 GLU C C 13 175.394 0.000 . 1 . . . . . 306 E C . 50381 1 290 . 1 . 1 306 306 GLU CA C 13 57.223 0.000 . 1 . . . . . 306 E CA . 50381 1 291 . 1 . 1 306 306 GLU N N 15 128.975 0.000 . 1 . . . . . 306 E N . 50381 1 292 . 1 . 1 307 307 GLU H H 1 7.889 0.000 . 1 . . . . . 307 E H . 50381 1 293 . 1 . 1 307 307 GLU CA C 13 57.200 0.000 . 1 . . . . . 307 E CA . 50381 1 294 . 1 . 1 307 307 GLU N N 15 117.814 0.000 . 1 . . . . . 307 E N . 50381 1 295 . 1 . 1 311 311 PRO C C 13 175.178 0.000 . 1 . . . . . 311 P C . 50381 1 296 . 1 . 1 311 311 PRO CA C 13 59.561 0.000 . 1 . . . . . 311 P CA . 50381 1 297 . 1 . 1 312 312 HIS H H 1 7.456 0.000 . 1 . . . . . 312 H H . 50381 1 298 . 1 . 1 312 312 HIS CA C 13 52.369 0.000 . 1 . . . . . 312 H CA . 50381 1 299 . 1 . 1 312 312 HIS N N 15 119.498 0.000 . 1 . . . . . 312 H N . 50381 1 300 . 1 . 1 313 313 LYS H H 1 7.352 0.000 . 1 . . . . . 313 K H . 50381 1 301 . 1 . 1 313 313 LYS C C 13 174.508 0.000 . 1 . . . . . 313 K C . 50381 1 302 . 1 . 1 313 313 LYS CA C 13 52.145 0.000 . 1 . . . . . 313 K CA . 50381 1 303 . 1 . 1 313 313 LYS N N 15 126.546 0.000 . 1 . . . . . 313 K N . 50381 1 304 . 1 . 1 314 314 LYS H H 1 8.580 0.000 . 1 . . . . . 314 K H . 50381 1 305 . 1 . 1 314 314 LYS CA C 13 51.924 0.000 . 1 . . . . . 314 K CA . 50381 1 306 . 1 . 1 314 314 LYS N N 15 126.346 0.000 . 1 . . . . . 314 K N . 50381 1 307 . 1 . 1 315 315 LYS H H 1 8.350 0.000 . 1 . . . . . 315 K H . 50381 1 308 . 1 . 1 315 315 LYS N N 15 116.566 0.000 . 1 . . . . . 315 K N . 50381 1 309 . 1 . 1 325 325 THR C C 13 174.722 0.000 . 1 . . . . . 325 T C . 50381 1 310 . 1 . 1 325 325 THR CA C 13 59.257 0.000 . 1 . . . . . 325 T CA . 50381 1 311 . 1 . 1 326 326 VAL H H 1 8.010 0.000 . 1 . . . . . 326 V H . 50381 1 312 . 1 . 1 326 326 VAL CA C 13 62.180 0.000 . 1 . . . . . 326 V CA . 50381 1 313 . 1 . 1 326 326 VAL N N 15 116.836 0.000 . 1 . . . . . 326 V N . 50381 1 314 . 1 . 1 327 327 LYS H H 1 8.381 0.000 . 1 . . . . . 327 K H . 50381 1 315 . 1 . 1 327 327 LYS CA C 13 56.281 0.000 . 1 . . . . . 327 K CA . 50381 1 316 . 1 . 1 327 327 LYS N N 15 122.258 0.000 . 1 . . . . . 327 K N . 50381 1 317 . 1 . 1 329 329 THR H H 1 7.429 0.000 . 1 . . . . . 329 T H . 50381 1 318 . 1 . 1 329 329 THR C C 13 173.707 0.000 . 1 . . . . . 329 T C . 50381 1 319 . 1 . 1 329 329 THR CA C 13 57.982 0.000 . 1 . . . . . 329 T CA . 50381 1 320 . 1 . 1 329 329 THR N N 15 124.626 0.000 . 1 . . . . . 329 T N . 50381 1 321 . 1 . 1 330 330 PHE H H 1 8.421 0.000 . 1 . . . . . 330 F H . 50381 1 322 . 1 . 1 330 330 PHE C C 13 176.065 0.000 . 1 . . . . . 330 F C . 50381 1 323 . 1 . 1 330 330 PHE CA C 13 52.321 0.000 . 1 . . . . . 330 F CA . 50381 1 324 . 1 . 1 330 330 PHE N N 15 121.998 0.000 . 1 . . . . . 330 F N . 50381 1 325 . 1 . 1 331 331 SER H H 1 8.892 0.000 . 1 . . . . . 331 S H . 50381 1 326 . 1 . 1 331 331 SER C C 13 173.720 0.000 . 1 . . . . . 331 S C . 50381 1 327 . 1 . 1 331 331 SER CA C 13 53.505 0.000 . 1 . . . . . 331 S CA . 50381 1 328 . 1 . 1 331 331 SER N N 15 114.177 0.000 . 1 . . . . . 331 S N . 50381 1 329 . 1 . 1 332 332 ASP H H 1 8.460 0.000 . 1 . . . . . 332 D H . 50381 1 330 . 1 . 1 332 332 ASP C C 13 176.702 0.000 . 1 . . . . . 332 D C . 50381 1 331 . 1 . 1 332 332 ASP CA C 13 51.851 0.000 . 1 . . . . . 332 D CA . 50381 1 332 . 1 . 1 332 332 ASP N N 15 123.115 0.000 . 1 . . . . . 332 D N . 50381 1 333 . 1 . 1 333 333 ALA H H 1 8.089 0.000 . 1 . . . . . 333 A H . 50381 1 334 . 1 . 1 333 333 ALA C C 13 176.437 0.000 . 1 . . . . . 333 A C . 50381 1 335 . 1 . 1 333 333 ALA CA C 13 48.605 0.000 . 1 . . . . . 333 A CA . 50381 1 336 . 1 . 1 333 333 ALA N N 15 126.158 0.000 . 1 . . . . . 333 A N . 50381 1 337 . 1 . 1 334 334 GLU H H 1 8.290 0.000 . 1 . . . . . 334 E H . 50381 1 338 . 1 . 1 334 334 GLU C C 13 176.122 0.000 . 1 . . . . . 334 E C . 50381 1 339 . 1 . 1 334 334 GLU CA C 13 53.346 0.000 . 1 . . . . . 334 E CA . 50381 1 340 . 1 . 1 334 334 GLU N N 15 119.787 0.000 . 1 . . . . . 334 E N . 50381 1 341 . 1 . 1 335 335 ASP H H 1 8.265 0.000 . 1 . . . . . 335 D H . 50381 1 342 . 1 . 1 335 335 ASP C C 13 175.046 0.000 . 1 . . . . . 335 D C . 50381 1 343 . 1 . 1 335 335 ASP CA C 13 51.274 0.000 . 1 . . . . . 335 D CA . 50381 1 344 . 1 . 1 335 335 ASP N N 15 121.743 0.000 . 1 . . . . . 335 D N . 50381 1 345 . 1 . 1 336 336 ILE H H 1 7.461 0.000 . 1 . . . . . 336 I H . 50381 1 346 . 1 . 1 336 336 ILE CA C 13 59.591 0.000 . 1 . . . . . 336 I CA . 50381 1 347 . 1 . 1 336 336 ILE N N 15 125.102 0.000 . 1 . . . . . 336 I N . 50381 1 stop_ save_ save_chem_shift_perturbation_1 _Chem_shift_perturbation_list.Sf_category chem_shift_perturbation _Chem_shift_perturbation_list.Sf_framecode chem_shift_perturbation_1 _Chem_shift_perturbation_list.Entry_ID 50381 _Chem_shift_perturbation_list.ID 1 _Chem_shift_perturbation_list.Name 'Effect of tetra-phosphorylated PTEN C-tail' _Chem_shift_perturbation_list.Type 'macromolecular binding' _Chem_shift_perturbation_list.Entity_assembly_ID . _Chem_shift_perturbation_list.Titrated_entity_assembly_name . _Chem_shift_perturbation_list.Sample_condition_list_ID 1 _Chem_shift_perturbation_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_perturbation_list.Chem_shift_ref_set_ID 1 _Chem_shift_perturbation_list.Chem_shift_ref_set_label $chem_shift_reference_1 _Chem_shift_perturbation_list.Details 'These were NH combined chemical shift perturbations.' _Chem_shift_perturbation_list.Text_data_format . _Chem_shift_perturbation_list.Text_data . loop_ _Chem_shift_perturbation_experiment.Experiment_ID _Chem_shift_perturbation_experiment.Experiment_name _Chem_shift_perturbation_experiment.Sample_ID _Chem_shift_perturbation_experiment.Sample_label _Chem_shift_perturbation_experiment.Sample_state _Chem_shift_perturbation_experiment.Entry_ID _Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID 1 '2D 1H-15N HSQC' . . . 50381 1 stop_ loop_ _Chem_shift_perturbation_software.Software_ID _Chem_shift_perturbation_software.Software_label _Chem_shift_perturbation_software.Method_ID _Chem_shift_perturbation_software.Method_label _Chem_shift_perturbation_software.Entry_ID _Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID 3 $software_3 . . 50381 1 stop_ loop_ _Chem_shift_perturbation.ID _Chem_shift_perturbation.Assembly_atom_ID _Chem_shift_perturbation.Entity_assembly_ID _Chem_shift_perturbation.Entity_ID _Chem_shift_perturbation.Comp_index_ID _Chem_shift_perturbation.Seq_ID _Chem_shift_perturbation.Comp_ID _Chem_shift_perturbation.Atom_ID _Chem_shift_perturbation.Atom_type _Chem_shift_perturbation.Atom_isotope_number _Chem_shift_perturbation.Titration_value _Chem_shift_perturbation.Titration_value_err _Chem_shift_perturbation.Chem_shift_val _Chem_shift_perturbation.Chem_shift_val_err _Chem_shift_perturbation.Difference_chem_shift_val _Chem_shift_perturbation.Difference_chem_shift_val_err _Chem_shift_perturbation.Resonance_ID _Chem_shift_perturbation.Auth_entity_assembly_ID _Chem_shift_perturbation.Auth_seq_ID _Chem_shift_perturbation.Auth_comp_ID _Chem_shift_perturbation.Auth_atom_ID _Chem_shift_perturbation.Entry_ID _Chem_shift_perturbation.Chem_shift_perturbation_list_ID 1 1 1 1 3 3 SER N N 15 . . . . -0.03664 0.0243 . . . . . 50381 1 2 1 1 1 4 4 SER N N 15 . . . . -0.00062 0.0243 . . . . . 50381 1 3 1 1 1 18 18 ASP N N 15 . . . . 0 0.0243 . . . . . 50381 1 4 1 1 1 19 19 GLY N N 15 . . . . -0.12311 0.0243 . . . . . 50381 1 5 1 1 1 20 20 PHE N N 15 . . . . 0.28022 0.0243 . . . . . 50381 1 6 1 1 1 28 28 THR N N 15 . . . . -0.0182 0.0243 . . . . . 50381 1 7 1 1 1 29 29 ASP N N 15 . . . . -0.00411 0.0243 . . . . . 50381 1 8 1 1 1 30 30 HIS N N 15 . . . . 0.14046 0.0243 . . . . . 50381 1 9 1 1 1 31 31 VAL N N 15 . . . . 0 0.0243 . . . . . 50381 1 10 1 1 1 32 32 ILE N N 15 . . . . 0 0.0243 . . . . . 50381 1 11 1 1 1 74 74 GLY N N 15 . . . . 0 0.0243 . . . . . 50381 1 12 1 1 1 75 75 TYR N N 15 . . . . 0.02833 0.0243 . . . . . 50381 1 13 1 1 1 76 76 ASP N N 15 . . . . 0 0.0243 . . . . . 50381 1 14 1 1 1 116 116 ASP N N 15 . . . . -0.09805 0.0243 . . . . . 50381 1 15 1 1 1 117 117 HIS N N 15 . . . . 0.19534 0.0243 . . . . . 50381 1 16 1 1 1 121 121 ILE N N 15 . . . . 0.01006 0.0243 . . . . . 50381 1 17 1 1 1 122 122 HIS N N 15 . . . . 0 0.0243 . . . . . 50381 1 18 1 1 1 123 123 SER N N 15 . . . . 0.01934 0.0243 . . . . . 50381 1 19 1 1 1 133 133 LEU N N 15 . . . . 0.00072 0.0243 . . . . . 50381 1 20 1 1 1 134 134 VAL N N 15 . . . . -0.03884 0.0243 . . . . . 50381 1 21 1 1 1 135 135 SER N N 15 . . . . 0 0.0243 . . . . . 50381 1 22 1 1 1 136 136 SER N N 15 . . . . -0.00334 0.0243 . . . . . 50381 1 23 1 1 1 137 137 TRP N N 15 . . . . -0.06719 0.0243 . . . . . 50381 1 24 1 1 1 140 140 GLU N N 15 . . . . 0.03639 0.0243 . . . . . 50381 1 25 1 1 1 189 189 TYR N N 15 . . . . 0.00424 0.0243 . . . . . 50381 1 26 1 1 1 190 190 GLY N N 15 . . . . 0.04295 0.0243 . . . . . 50381 1 27 1 1 1 191 191 GLY N N 15 . . . . -0.14621 0.0243 . . . . . 50381 1 28 1 1 1 192 192 GLN N N 15 . . . . 0 0.0243 . . . . . 50381 1 29 1 1 1 193 193 LEU N N 15 . . . . 0.0361 0.0243 . . . . . 50381 1 30 1 1 1 207 207 THR N N 15 . . . . -0.04415 0.0243 . . . . . 50381 1 31 1 1 1 208 208 ALA N N 15 . . . . 0 0.0243 . . . . . 50381 1 32 1 1 1 209 209 ILE N N 15 . . . . -0.00451 0.0243 . . . . . 50381 1 33 1 1 1 210 210 GLN N N 15 . . . . 0.05933 0.0243 . . . . . 50381 1 34 1 1 1 211 211 GLY N N 15 . . . . 0.14994 0.0243 . . . . . 50381 1 35 1 1 1 212 212 VAL N N 15 . . . . 0.03461 0.0243 . . . . . 50381 1 36 1 1 1 213 213 GLY N N 15 . . . . -0.03382 0.0243 . . . . . 50381 1 37 1 1 1 215 215 GLY N N 15 . . . . -0.03225 0.0243 . . . . . 50381 1 38 1 1 1 216 216 ASN N N 15 . . . . 0 0.0243 . . . . . 50381 1 39 1 1 1 217 217 GLY N N 15 . . . . -0.06155 0.0243 . . . . . 50381 1 40 1 1 1 218 218 SER N N 15 . . . . -0.04575 0.0243 . . . . . 50381 1 41 1 1 1 219 219 ASP N N 15 . . . . 0.00337 0.0243 . . . . . 50381 1 42 1 1 1 247 247 ASP N N 15 . . . . -0.25192 0.0243 . . . . . 50381 1 43 1 1 1 248 248 ALA N N 15 . . . . -0.02658 0.0243 . . . . . 50381 1 44 1 1 1 249 249 THR N N 15 . . . . 0 0.0243 . . . . . 50381 1 45 1 1 1 250 250 ASP N N 15 . . . . -0.00451 0.0243 . . . . . 50381 1 46 1 1 1 251 251 ASP N N 15 . . . . 0.03567 0.0243 . . . . . 50381 1 47 1 1 1 252 252 CYS N N 15 . . . . -0.00266 0.0243 . . . . . 50381 1 48 1 1 1 253 253 VAL N N 15 . . . . 0.16411 0.0243 . . . . . 50381 1 49 1 1 1 254 254 THR N N 15 . . . . 0.0489 0.0243 . . . . . 50381 1 50 1 1 1 255 255 CYS N N 15 . . . . -0.00511 0.0243 . . . . . 50381 1 51 1 1 1 256 256 GLU N N 15 . . . . -0.01139 0.0243 . . . . . 50381 1 52 1 1 1 257 257 VAL N N 15 . . . . -0.01646 0.0243 . . . . . 50381 1 53 1 1 1 258 258 LYS N N 15 . . . . -0.00941 0.0243 . . . . . 50381 1 54 1 1 1 259 259 ASN N N 15 . . . . -0.04957 0.0243 . . . . . 50381 1 55 1 1 1 260 260 CYS N N 15 . . . . 0 0.0243 . . . . . 50381 1 56 1 1 1 265 265 GLY N N 15 . . . . 0 0.0243 . . . . . 50381 1 57 1 1 1 266 266 ASP N N 15 . . . . -0.25084 0.0243 . . . . . 50381 1 58 1 1 1 267 267 ILE N N 15 . . . . -0.22531 0.0243 . . . . . 50381 1 59 1 1 1 272 272 MET N N 15 . . . . 0.03179 0.0243 . . . . . 50381 1 60 1 1 1 273 273 SER N N 15 . . . . -0.02022 0.0243 . . . . . 50381 1 61 1 1 1 274 274 THR N N 15 . . . . -0.18894 0.0243 . . . . . 50381 1 62 1 1 1 275 275 SER N N 15 . . . . -0.15792 0.0243 . . . . . 50381 1 63 1 1 1 280 280 ARG N N 15 . . . . 0.342 0.0243 . . . . . 50381 1 64 1 1 1 295 295 LEU N N 15 . . . . 0.18098 0.0243 . . . . . 50381 1 65 1 1 1 296 296 VAL N N 15 . . . . 0.27444 0.0243 . . . . . 50381 1 66 1 1 1 297 297 GLU N N 15 . . . . 0.27711 0.0243 . . . . . 50381 1 67 1 1 1 298 298 GLY N N 15 . . . . 0.11283 0.0243 . . . . . 50381 1 68 1 1 1 299 299 ASP N N 15 . . . . 0.0444 0.0243 . . . . . 50381 1 69 1 1 1 300 300 HIS N N 15 . . . . -0.04314 0.0243 . . . . . 50381 1 70 1 1 1 301 301 VAL N N 15 . . . . -0.04682 0.0243 . . . . . 50381 1 71 1 1 1 302 302 THR N N 15 . . . . -0.06938 0.0243 . . . . . 50381 1 72 1 1 1 303 303 LEU N N 15 . . . . 0.08699 0.0243 . . . . . 50381 1 73 1 1 1 304 304 LYS N N 15 . . . . 0.0252 0.0243 . . . . . 50381 1 74 1 1 1 305 305 ARG N N 15 . . . . 0.5313 0.0243 . . . . . 50381 1 75 1 1 1 306 306 GLU N N 15 . . . . 0.02252 0.0243 . . . . . 50381 1 76 1 1 1 307 307 GLU N N 15 . . . . -0.00781 0.0243 . . . . . 50381 1 77 1 1 1 312 312 HIS N N 15 . . . . 0.15779 0.0243 . . . . . 50381 1 78 1 1 1 313 313 LYS N N 15 . . . . -0.09993 0.0243 . . . . . 50381 1 79 1 1 1 314 314 LYS N N 15 . . . . -0.07111 0.0243 . . . . . 50381 1 80 1 1 1 315 315 LYS N N 15 . . . . 0.19082 0.0243 . . . . . 50381 1 81 1 1 1 326 326 VAL N N 15 . . . . 0 0.0243 . . . . . 50381 1 82 1 1 1 327 327 LYS N N 15 . . . . 0.13894 0.0243 . . . . . 50381 1 83 1 1 1 329 329 THR N N 15 . . . . 0.00997 0.0243 . . . . . 50381 1 84 1 1 1 330 330 PHE N N 15 . . . . -0.02846 0.0243 . . . . . 50381 1 85 1 1 1 331 331 SER N N 15 . . . . -0.03206 0.0243 . . . . . 50381 1 86 1 1 1 332 332 ASP N N 15 . . . . -0.02346 0.0243 . . . . . 50381 1 87 1 1 1 333 333 ALA N N 15 . . . . 0.00616 0.0243 . . . . . 50381 1 88 1 1 1 334 334 GLU N N 15 . . . . 0 0.0243 . . . . . 50381 1 89 1 1 1 335 335 ASP N N 15 . . . . 0 0.0243 . . . . . 50381 1 90 1 1 1 336 336 ILE N N 15 . . . . 0.00881 0.0243 . . . . . 50381 1 stop_ save_ save_chem_shift_perturbation_2 _Chem_shift_perturbation_list.Sf_category chem_shift_perturbation _Chem_shift_perturbation_list.Sf_framecode chem_shift_perturbation_2 _Chem_shift_perturbation_list.Entry_ID 50381 _Chem_shift_perturbation_list.ID 2 _Chem_shift_perturbation_list.Name 'Effect of tetra-phosphorylated PTEN C-tail' _Chem_shift_perturbation_list.Type 'macromolecular binding' _Chem_shift_perturbation_list.Entity_assembly_ID . _Chem_shift_perturbation_list.Titrated_entity_assembly_name . _Chem_shift_perturbation_list.Sample_condition_list_ID 1 _Chem_shift_perturbation_list.Sample_condition_list_label $sample_conditions_1 _Chem_shift_perturbation_list.Chem_shift_ref_set_ID 1 _Chem_shift_perturbation_list.Chem_shift_ref_set_label $chem_shift_reference_1 _Chem_shift_perturbation_list.Details 'These were NH combined chemical shift perturbations.' _Chem_shift_perturbation_list.Text_data_format . _Chem_shift_perturbation_list.Text_data . loop_ _Chem_shift_perturbation_experiment.Experiment_ID _Chem_shift_perturbation_experiment.Experiment_name _Chem_shift_perturbation_experiment.Sample_ID _Chem_shift_perturbation_experiment.Sample_label _Chem_shift_perturbation_experiment.Sample_state _Chem_shift_perturbation_experiment.Entry_ID _Chem_shift_perturbation_experiment.Chem_shift_perturbation_list_ID 1 '2D 1H-15N HSQC' . . . 50381 2 stop_ loop_ _Chem_shift_perturbation_software.Software_ID _Chem_shift_perturbation_software.Software_label _Chem_shift_perturbation_software.Method_ID _Chem_shift_perturbation_software.Method_label _Chem_shift_perturbation_software.Entry_ID _Chem_shift_perturbation_software.Chem_shift_perturbation_list_ID 3 $software_3 . . 50381 2 stop_ loop_ _Chem_shift_perturbation.ID _Chem_shift_perturbation.Assembly_atom_ID _Chem_shift_perturbation.Entity_assembly_ID _Chem_shift_perturbation.Entity_ID _Chem_shift_perturbation.Comp_index_ID _Chem_shift_perturbation.Seq_ID _Chem_shift_perturbation.Comp_ID _Chem_shift_perturbation.Atom_ID _Chem_shift_perturbation.Atom_type _Chem_shift_perturbation.Atom_isotope_number _Chem_shift_perturbation.Titration_value _Chem_shift_perturbation.Titration_value_err _Chem_shift_perturbation.Chem_shift_val _Chem_shift_perturbation.Chem_shift_val_err _Chem_shift_perturbation.Difference_chem_shift_val _Chem_shift_perturbation.Difference_chem_shift_val_err _Chem_shift_perturbation.Resonance_ID _Chem_shift_perturbation.Auth_entity_assembly_ID _Chem_shift_perturbation.Auth_seq_ID _Chem_shift_perturbation.Auth_comp_ID _Chem_shift_perturbation.Auth_atom_ID _Chem_shift_perturbation.Entry_ID _Chem_shift_perturbation.Chem_shift_perturbation_list_ID 1 1 1 1 3 3 SER H H 1 . . . . 0.03443 0.0243 . . . . . 50381 2 2 1 1 1 4 4 SER H H 1 . . . . -0.00389 0.0243 . . . . . 50381 2 3 1 1 1 18 18 ASP H H 1 . . . . 0 0.0243 . . . . . 50381 2 4 1 1 1 19 19 GLY H H 1 . . . . -0.01891 0.0243 . . . . . 50381 2 5 1 1 1 20 20 PHE H H 1 . . . . 0.01379 0.0243 . . . . . 50381 2 6 1 1 1 28 28 THR H H 1 . . . . -0.03299 0.0243 . . . . . 50381 2 7 1 1 1 29 29 ASP H H 1 . . . . -0.00122 0.0243 . . . . . 50381 2 8 1 1 1 30 30 HIS H H 1 . . . . -0.02881 0.0243 . . . . . 50381 2 9 1 1 1 31 31 VAL H H 1 . . . . 0 0.0243 . . . . . 50381 2 10 1 1 1 32 32 ILE H H 1 . . . . 0 0.0243 . . . . . 50381 2 11 1 1 1 74 74 GLY H H 1 . . . . 0 0.0243 . . . . . 50381 2 12 1 1 1 75 75 TYR H H 1 . . . . 0.00202 0.0243 . . . . . 50381 2 13 1 1 1 76 76 ASP H H 1 . . . . 0 0.0243 . . . . . 50381 2 14 1 1 1 116 116 ASP H H 1 . . . . 0.02079 0.0243 . . . . . 50381 2 15 1 1 1 117 117 HIS H H 1 . . . . 0.00308 0.0243 . . . . . 50381 2 16 1 1 1 121 121 ILE H H 1 . . . . 0.00785 0.0243 . . . . . 50381 2 17 1 1 1 122 122 HIS H H 1 . . . . 0 0.0243 . . . . . 50381 2 18 1 1 1 123 123 SER H H 1 . . . . 0.0392 0.0243 . . . . . 50381 2 19 1 1 1 133 133 LEU H H 1 . . . . -0.00116 0.0243 . . . . . 50381 2 20 1 1 1 134 134 VAL H H 1 . . . . 0.0075 0.0243 . . . . . 50381 2 21 1 1 1 135 135 SER H H 1 . . . . 0 0.0243 . . . . . 50381 2 22 1 1 1 136 136 SER H H 1 . . . . 0.00603 0.0243 . . . . . 50381 2 23 1 1 1 137 137 TRP H H 1 . . . . -0.00563 0.0243 . . . . . 50381 2 24 1 1 1 140 140 GLU H H 1 . . . . 0.00482 0.0243 . . . . . 50381 2 25 1 1 1 189 189 TYR H H 1 . . . . 0.00298 0.0243 . . . . . 50381 2 26 1 1 1 190 190 GLY H H 1 . . . . 0.0018 0.0243 . . . . . 50381 2 27 1 1 1 191 191 GLY H H 1 . . . . -0.02427 0.0243 . . . . . 50381 2 28 1 1 1 192 192 GLN H H 1 . . . . 0 0.0243 . . . . . 50381 2 29 1 1 1 193 193 LEU H H 1 . . . . -0.00874 0.0243 . . . . . 50381 2 30 1 1 1 207 207 THR H H 1 . . . . -0.04496 0.0243 . . . . . 50381 2 31 1 1 1 208 208 ALA H H 1 . . . . 0 0.0243 . . . . . 50381 2 32 1 1 1 209 209 ILE H H 1 . . . . -0.0125 0.0243 . . . . . 50381 2 33 1 1 1 210 210 GLN H H 1 . . . . 0.01476 0.0243 . . . . . 50381 2 34 1 1 1 211 211 GLY H H 1 . . . . 0.0269 0.0243 . . . . . 50381 2 35 1 1 1 212 212 VAL H H 1 . . . . 0.00891 0.0243 . . . . . 50381 2 36 1 1 1 213 213 GLY H H 1 . . . . 0.00837 0.0243 . . . . . 50381 2 37 1 1 1 215 215 GLY H H 1 . . . . -0.01371 0.0243 . . . . . 50381 2 38 1 1 1 216 216 ASN H H 1 . . . . 0 0.0243 . . . . . 50381 2 39 1 1 1 217 217 GLY H H 1 . . . . -0.04585 0.0243 . . . . . 50381 2 40 1 1 1 218 218 SER H H 1 . . . . 0.00437 0.0243 . . . . . 50381 2 41 1 1 1 219 219 ASP H H 1 . . . . 0.0038 0.0243 . . . . . 50381 2 42 1 1 1 247 247 ASP H H 1 . . . . -0.01793 0.0243 . . . . . 50381 2 43 1 1 1 248 248 ALA H H 1 . . . . 0.00165 0.0243 . . . . . 50381 2 44 1 1 1 249 249 THR H H 1 . . . . 0 0.0243 . . . . . 50381 2 45 1 1 1 250 250 ASP H H 1 . . . . -0.00495 0.0243 . . . . . 50381 2 46 1 1 1 251 251 ASP H H 1 . . . . -0.00357 0.0243 . . . . . 50381 2 47 1 1 1 252 252 CYS H H 1 . . . . -0.00892 0.0243 . . . . . 50381 2 48 1 1 1 253 253 VAL H H 1 . . . . 0.01843 0.0243 . . . . . 50381 2 49 1 1 1 254 254 THR H H 1 . . . . 0.00826 0.0243 . . . . . 50381 2 50 1 1 1 255 255 CYS H H 1 . . . . -0.00056 0.0243 . . . . . 50381 2 51 1 1 1 256 256 GLU H H 1 . . . . -0.00366 0.0243 . . . . . 50381 2 52 1 1 1 257 257 VAL H H 1 . . . . -0.01204 0.0243 . . . . . 50381 2 53 1 1 1 258 258 LYS H H 1 . . . . 0.00842 0.0243 . . . . . 50381 2 54 1 1 1 259 259 ASN H H 1 . . . . 0.00074 0.0243 . . . . . 50381 2 55 1 1 1 260 260 CYS H H 1 . . . . 0 0.0243 . . . . . 50381 2 56 1 1 1 265 265 GLY H H 1 . . . . 0 0.0243 . . . . . 50381 2 57 1 1 1 266 266 ASP H H 1 . . . . 0.00242 0.0243 . . . . . 50381 2 58 1 1 1 267 267 ILE H H 1 . . . . -0.04372 0.0243 . . . . . 50381 2 59 1 1 1 272 272 MET H H 1 . . . . 0.02596 0.0243 . . . . . 50381 2 60 1 1 1 273 273 SER H H 1 . . . . -0.00232 0.0243 . . . . . 50381 2 61 1 1 1 274 274 THR H H 1 . . . . -0.04039 0.0243 . . . . . 50381 2 62 1 1 1 275 275 SER H H 1 . . . . 0.04543 0.0243 . . . . . 50381 2 63 1 1 1 280 280 ARG H H 1 . . . . 0.023 0.0243 . . . . . 50381 2 64 1 1 1 295 295 LEU H H 1 . . . . 0.00867 0.0243 . . . . . 50381 2 65 1 1 1 296 296 VAL H H 1 . . . . -0.00998 0.0243 . . . . . 50381 2 66 1 1 1 297 297 GLU H H 1 . . . . 0.01786 0.0243 . . . . . 50381 2 67 1 1 1 298 298 GLY H H 1 . . . . 0.00888 0.0243 . . . . . 50381 2 68 1 1 1 299 299 ASP H H 1 . . . . -0.00366 0.0243 . . . . . 50381 2 69 1 1 1 300 300 HIS H H 1 . . . . 0.0031 0.0243 . . . . . 50381 2 70 1 1 1 301 301 VAL H H 1 . . . . 0.00557 0.0243 . . . . . 50381 2 71 1 1 1 302 302 THR H H 1 . . . . 0.00343 0.0243 . . . . . 50381 2 72 1 1 1 303 303 LEU H H 1 . . . . 0.00614 0.0243 . . . . . 50381 2 73 1 1 1 304 304 LYS H H 1 . . . . 0.00269 0.0243 . . . . . 50381 2 74 1 1 1 305 305 ARG H H 1 . . . . 0.00238 0.0243 . . . . . 50381 2 75 1 1 1 306 306 GLU H H 1 . . . . 0.00491 0.0243 . . . . . 50381 2 76 1 1 1 307 307 GLU H H 1 . . . . 0.03393 0.0243 . . . . . 50381 2 77 1 1 1 312 312 HIS H H 1 . . . . 0.00736 0.0243 . . . . . 50381 2 78 1 1 1 313 313 LYS H H 1 . . . . -0.04418 0.0243 . . . . . 50381 2 79 1 1 1 314 314 LYS H H 1 . . . . 0.00355 0.0243 . . . . . 50381 2 80 1 1 1 315 315 LYS H H 1 . . . . -0.00173 0.0243 . . . . . 50381 2 81 1 1 1 326 326 VAL H H 1 . . . . 0 0.0243 . . . . . 50381 2 82 1 1 1 327 327 LYS H H 1 . . . . 0.03284 0.0243 . . . . . 50381 2 83 1 1 1 329 329 THR H H 1 . . . . 0.02475 0.0243 . . . . . 50381 2 84 1 1 1 330 330 PHE H H 1 . . . . 0.00721 0.0243 . . . . . 50381 2 85 1 1 1 331 331 SER H H 1 . . . . 0.00564 0.0243 . . . . . 50381 2 86 1 1 1 332 332 ASP H H 1 . . . . -0.0033 0.0243 . . . . . 50381 2 87 1 1 1 333 333 ALA H H 1 . . . . 0.00593 0.0243 . . . . . 50381 2 88 1 1 1 334 334 GLU H H 1 . . . . 0 0.0243 . . . . . 50381 2 89 1 1 1 335 335 ASP H H 1 . . . . 0 0.0243 . . . . . 50381 2 90 1 1 1 336 336 ILE H H 1 . . . . 0.00109 0.0243 . . . . . 50381 2 stop_ save_