data_52310 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52310 _Entry.Title ; Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD166326 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-06 _Entry.Accession_date 2024-02-06 _Entry.Last_release_date 2024-02-06 _Entry.Original_release_date 2024-02-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Johannes Paladini . . . 0000-0001-7920-2219 52310 2 Annalena Maier . . . . 52310 3 Judith Habazettl . M. . 0000-0002-7976-768X 52310 4 Ines Hertel . . . . 52310 5 Rajesh Sonti . . . 0000-0001-7631-5605 52310 6 Stephan Grzesiek . . . 0000-0003-1998-4225 52310 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biozentrum University Basel' . 52310 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52310 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 187 52310 '1H chemical shifts' 187 52310 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2024-04-18 2024-02-06 update BMRB 'update entry citation' 52310 2 . . 2024-02-28 2024-02-06 update BMRB 'update related entries' 52310 1 . . 2024-02-19 2024-02-06 original author 'original release' 52310 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52273 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) apo.' 52310 BMRB 52293 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with asciminib.' 52310 BMRB 52296 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) apo.' 52310 BMRB 52297 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) in complex with imatinib.' 52310 BMRB 52298 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) apo.' 52310 BMRB 52300 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) in complex with imatinib.' 52310 BMRB 52301 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) apo.' 52310 BMRB 52302 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) in complex with imatinib.' 52310 BMRB 52305 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) apo.' 52310 BMRB 52306 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) in complex with imatinib.' 52310 BMRB 52307 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with GNF-5.' 52310 BMRB 52339 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with imatinib' 52310 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52310 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38588001 _Citation.DOI 10.7554/eLife.92324.1 _Citation.Full_citation . _Citation.Title ; The molecular basis of Abelson kinase regulation by its aI-helix ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLife _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 92324 _Citation.Page_last 92324 _Citation.Year 2024 _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 Johannes Paladini . . . . 52310 1 2 Annalena Maier . . . . 52310 1 3 Judith Habazettl . M. . . 52310 1 4 Ines Hertel . . . . 52310 1 5 Rajesh Sonti . . . . 52310 1 6 Stephan Grzesiek . . . . 52310 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Abelson tyrosine kinase, cancer, chronic myelogenous leukemia, allosteric activation, aI-helix, asciminib, NMR' 52310 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52310 _Assembly.ID 1 _Assembly.Name 'SH3SH2KD(83-534) in complex with PD166326' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 51696.57 _Assembly.Enzyme_commission_number 2.7.10.2 _Assembly.Details 'ABL1 regulatory core SH3-SH2-Kinase domain (83-534) in complex with PD166326' _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 SH3SH2KD 1 $entity_1 . . yes native no no . . . 52310 1 2 PD166326 2 $entity_P16 . . no native no no . 'inhibitor of ABL1' . 52310 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1m52 . . X-ray 2.60 'Abl kinase domain in complex with PD173955' . 52310 1 yes PDB 2fo0 . . X-ray 2.27 'Abl N-CAP, with myristic acid and P16' . 52310 1 yes PDB 2hyy . . X-ray 2.40 'Abl kinase domain in complex with imatinib' . 52310 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Extremely slow exchange' 52310 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'PD166326 inhibits the tyrosine kinase ABL1' 52310 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52310 _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 ; GPNLFVALYDFVASGDNTLS ITKGEKLRVLGYNHNGEWCE AQTKNGQGWVPSNYITPVNS LEKHSWYHGPVSRNAAEYLL SSGINGSFLVRESESSPGQR SISLRYEGRVYHYRINTASD GKLYVSSESRFNTLAELVHH HSTVADGLITTLHYPAPKRN KPTVYGVSPNYDKWEMERTD ITMKHKLGGGQYGEVYEGVW KKYSLTVAVKTLKEDTMEVE EFLKEAAVMKEIKHPNLVQL LGVCTREPPFYIITEFMTYG NLLDYLRECNRQEVNAVVLL YMATQISSAMEYLEKKNFIH RDLAARNCLVGENHLVKVAD FGLSRLMTGDTYTAHAGAKF PIKWTAPESLAYNKFSIKSD VWAFGVLLWEIATYGMSPYP GIDLSQVYELLEKDYRMERP EGCPEKVYELMRACWQWNPS DRPSFAEIHQAFETMFQESS ISDEVEKELGKQGV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'first two amino acids (GP) from cleavage site' _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 454 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'ABL1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' _Entity.Mutation . _Entity.EC_number 2.7.10.2 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 51696.57 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt P00519 . ABL1_HUMAN . . . . . . . . . . . . . . 52310 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Apoptosis 52310 1 Autophagy 52310 1 'Cell adhesion' 52310 1 'DNA damage' 52310 1 'DNA repair' 52310 1 DNA-binding 52310 1 Endocytosis 52310 1 Kinase 52310 1 Transferase 52310 1 'Tyrosine-protein kinase' 52310 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 52310 1 2 . PRO . 52310 1 3 . ASN . 52310 1 4 . LEU . 52310 1 5 . PHE . 52310 1 6 . VAL . 52310 1 7 . ALA . 52310 1 8 . LEU . 52310 1 9 . TYR . 52310 1 10 . ASP . 52310 1 11 . PHE . 52310 1 12 . VAL . 52310 1 13 . ALA . 52310 1 14 . SER . 52310 1 15 . GLY . 52310 1 16 . ASP . 52310 1 17 . ASN . 52310 1 18 . THR . 52310 1 19 . LEU . 52310 1 20 . SER . 52310 1 21 . ILE . 52310 1 22 . THR . 52310 1 23 . LYS . 52310 1 24 . GLY . 52310 1 25 . GLU . 52310 1 26 . LYS . 52310 1 27 . LEU . 52310 1 28 . ARG . 52310 1 29 . VAL . 52310 1 30 . LEU . 52310 1 31 . GLY . 52310 1 32 . TYR . 52310 1 33 . ASN . 52310 1 34 . HIS . 52310 1 35 . ASN . 52310 1 36 . GLY . 52310 1 37 . GLU . 52310 1 38 . TRP . 52310 1 39 . CYS . 52310 1 40 . GLU . 52310 1 41 . ALA . 52310 1 42 . GLN . 52310 1 43 . THR . 52310 1 44 . LYS . 52310 1 45 . ASN . 52310 1 46 . GLY . 52310 1 47 . GLN . 52310 1 48 . GLY . 52310 1 49 . TRP . 52310 1 50 . VAL . 52310 1 51 . PRO . 52310 1 52 . SER . 52310 1 53 . ASN . 52310 1 54 . TYR . 52310 1 55 . ILE . 52310 1 56 . THR . 52310 1 57 . PRO . 52310 1 58 . VAL . 52310 1 59 . ASN . 52310 1 60 . SER . 52310 1 61 . LEU . 52310 1 62 . GLU . 52310 1 63 . LYS . 52310 1 64 . HIS . 52310 1 65 . SER . 52310 1 66 . TRP . 52310 1 67 . TYR . 52310 1 68 . HIS . 52310 1 69 . GLY . 52310 1 70 . PRO . 52310 1 71 . VAL . 52310 1 72 . SER . 52310 1 73 . ARG . 52310 1 74 . ASN . 52310 1 75 . ALA . 52310 1 76 . ALA . 52310 1 77 . GLU . 52310 1 78 . TYR . 52310 1 79 . LEU . 52310 1 80 . LEU . 52310 1 81 . SER . 52310 1 82 . SER . 52310 1 83 . GLY . 52310 1 84 . ILE . 52310 1 85 . ASN . 52310 1 86 . GLY . 52310 1 87 . SER . 52310 1 88 . PHE . 52310 1 89 . LEU . 52310 1 90 . VAL . 52310 1 91 . ARG . 52310 1 92 . GLU . 52310 1 93 . SER . 52310 1 94 . GLU . 52310 1 95 . SER . 52310 1 96 . SER . 52310 1 97 . PRO . 52310 1 98 . GLY . 52310 1 99 . GLN . 52310 1 100 . ARG . 52310 1 101 . SER . 52310 1 102 . ILE . 52310 1 103 . SER . 52310 1 104 . LEU . 52310 1 105 . ARG . 52310 1 106 . TYR . 52310 1 107 . GLU . 52310 1 108 . GLY . 52310 1 109 . ARG . 52310 1 110 . VAL . 52310 1 111 . TYR . 52310 1 112 . HIS . 52310 1 113 . TYR . 52310 1 114 . ARG . 52310 1 115 . ILE . 52310 1 116 . ASN . 52310 1 117 . THR . 52310 1 118 . ALA . 52310 1 119 . SER . 52310 1 120 . ASP . 52310 1 121 . GLY . 52310 1 122 . LYS . 52310 1 123 . LEU . 52310 1 124 . TYR . 52310 1 125 . VAL . 52310 1 126 . SER . 52310 1 127 . SER . 52310 1 128 . GLU . 52310 1 129 . SER . 52310 1 130 . ARG . 52310 1 131 . PHE . 52310 1 132 . ASN . 52310 1 133 . THR . 52310 1 134 . LEU . 52310 1 135 . ALA . 52310 1 136 . GLU . 52310 1 137 . LEU . 52310 1 138 . VAL . 52310 1 139 . HIS . 52310 1 140 . HIS . 52310 1 141 . HIS . 52310 1 142 . SER . 52310 1 143 . THR . 52310 1 144 . VAL . 52310 1 145 . ALA . 52310 1 146 . ASP . 52310 1 147 . GLY . 52310 1 148 . LEU . 52310 1 149 . ILE . 52310 1 150 . THR . 52310 1 151 . THR . 52310 1 152 . LEU . 52310 1 153 . HIS . 52310 1 154 . TYR . 52310 1 155 . PRO . 52310 1 156 . ALA . 52310 1 157 . PRO . 52310 1 158 . LYS . 52310 1 159 . ARG . 52310 1 160 . ASN . 52310 1 161 . LYS . 52310 1 162 . PRO . 52310 1 163 . THR . 52310 1 164 . VAL . 52310 1 165 . TYR . 52310 1 166 . GLY . 52310 1 167 . VAL . 52310 1 168 . SER . 52310 1 169 . PRO . 52310 1 170 . ASN . 52310 1 171 . TYR . 52310 1 172 . ASP . 52310 1 173 . LYS . 52310 1 174 . TRP . 52310 1 175 . GLU . 52310 1 176 . MET . 52310 1 177 . GLU . 52310 1 178 . ARG . 52310 1 179 . THR . 52310 1 180 . ASP . 52310 1 181 . ILE . 52310 1 182 . THR . 52310 1 183 . MET . 52310 1 184 . LYS . 52310 1 185 . HIS . 52310 1 186 . LYS . 52310 1 187 . LEU . 52310 1 188 . GLY . 52310 1 189 . GLY . 52310 1 190 . GLY . 52310 1 191 . GLN . 52310 1 192 . TYR . 52310 1 193 . GLY . 52310 1 194 . GLU . 52310 1 195 . VAL . 52310 1 196 . TYR . 52310 1 197 . GLU . 52310 1 198 . GLY . 52310 1 199 . VAL . 52310 1 200 . TRP . 52310 1 201 . LYS . 52310 1 202 . LYS . 52310 1 203 . TYR . 52310 1 204 . SER . 52310 1 205 . LEU . 52310 1 206 . THR . 52310 1 207 . VAL . 52310 1 208 . ALA . 52310 1 209 . VAL . 52310 1 210 . LYS . 52310 1 211 . THR . 52310 1 212 . LEU . 52310 1 213 . LYS . 52310 1 214 . GLU . 52310 1 215 . ASP . 52310 1 216 . THR . 52310 1 217 . MET . 52310 1 218 . GLU . 52310 1 219 . VAL . 52310 1 220 . GLU . 52310 1 221 . GLU . 52310 1 222 . PHE . 52310 1 223 . LEU . 52310 1 224 . LYS . 52310 1 225 . GLU . 52310 1 226 . ALA . 52310 1 227 . ALA . 52310 1 228 . VAL . 52310 1 229 . MET . 52310 1 230 . LYS . 52310 1 231 . GLU . 52310 1 232 . ILE . 52310 1 233 . LYS . 52310 1 234 . HIS . 52310 1 235 . PRO . 52310 1 236 . ASN . 52310 1 237 . LEU . 52310 1 238 . VAL . 52310 1 239 . GLN . 52310 1 240 . LEU . 52310 1 241 . LEU . 52310 1 242 . GLY . 52310 1 243 . VAL . 52310 1 244 . CYS . 52310 1 245 . THR . 52310 1 246 . ARG . 52310 1 247 . GLU . 52310 1 248 . PRO . 52310 1 249 . PRO . 52310 1 250 . PHE . 52310 1 251 . TYR . 52310 1 252 . ILE . 52310 1 253 . ILE . 52310 1 254 . THR . 52310 1 255 . GLU . 52310 1 256 . PHE . 52310 1 257 . MET . 52310 1 258 . THR . 52310 1 259 . TYR . 52310 1 260 . GLY . 52310 1 261 . ASN . 52310 1 262 . LEU . 52310 1 263 . LEU . 52310 1 264 . ASP . 52310 1 265 . TYR . 52310 1 266 . LEU . 52310 1 267 . ARG . 52310 1 268 . GLU . 52310 1 269 . CYS . 52310 1 270 . ASN . 52310 1 271 . ARG . 52310 1 272 . GLN . 52310 1 273 . GLU . 52310 1 274 . VAL . 52310 1 275 . ASN . 52310 1 276 . ALA . 52310 1 277 . VAL . 52310 1 278 . VAL . 52310 1 279 . LEU . 52310 1 280 . LEU . 52310 1 281 . TYR . 52310 1 282 . MET . 52310 1 283 . ALA . 52310 1 284 . THR . 52310 1 285 . GLN . 52310 1 286 . ILE . 52310 1 287 . SER . 52310 1 288 . SER . 52310 1 289 . ALA . 52310 1 290 . MET . 52310 1 291 . GLU . 52310 1 292 . TYR . 52310 1 293 . LEU . 52310 1 294 . GLU . 52310 1 295 . LYS . 52310 1 296 . LYS . 52310 1 297 . ASN . 52310 1 298 . PHE . 52310 1 299 . ILE . 52310 1 300 . HIS . 52310 1 301 . ARG . 52310 1 302 . ASP . 52310 1 303 . LEU . 52310 1 304 . ALA . 52310 1 305 . ALA . 52310 1 306 . ARG . 52310 1 307 . ASN . 52310 1 308 . CYS . 52310 1 309 . LEU . 52310 1 310 . VAL . 52310 1 311 . GLY . 52310 1 312 . GLU . 52310 1 313 . ASN . 52310 1 314 . HIS . 52310 1 315 . LEU . 52310 1 316 . VAL . 52310 1 317 . LYS . 52310 1 318 . VAL . 52310 1 319 . ALA . 52310 1 320 . ASP . 52310 1 321 . PHE . 52310 1 322 . GLY . 52310 1 323 . LEU . 52310 1 324 . SER . 52310 1 325 . ARG . 52310 1 326 . LEU . 52310 1 327 . MET . 52310 1 328 . THR . 52310 1 329 . GLY . 52310 1 330 . ASP . 52310 1 331 . THR . 52310 1 332 . TYR . 52310 1 333 . THR . 52310 1 334 . ALA . 52310 1 335 . HIS . 52310 1 336 . ALA . 52310 1 337 . GLY . 52310 1 338 . ALA . 52310 1 339 . LYS . 52310 1 340 . PHE . 52310 1 341 . PRO . 52310 1 342 . ILE . 52310 1 343 . LYS . 52310 1 344 . TRP . 52310 1 345 . THR . 52310 1 346 . ALA . 52310 1 347 . PRO . 52310 1 348 . GLU . 52310 1 349 . SER . 52310 1 350 . LEU . 52310 1 351 . ALA . 52310 1 352 . TYR . 52310 1 353 . ASN . 52310 1 354 . LYS . 52310 1 355 . PHE . 52310 1 356 . SER . 52310 1 357 . ILE . 52310 1 358 . LYS . 52310 1 359 . SER . 52310 1 360 . ASP . 52310 1 361 . VAL . 52310 1 362 . TRP . 52310 1 363 . ALA . 52310 1 364 . PHE . 52310 1 365 . GLY . 52310 1 366 . VAL . 52310 1 367 . LEU . 52310 1 368 . LEU . 52310 1 369 . TRP . 52310 1 370 . GLU . 52310 1 371 . ILE . 52310 1 372 . ALA . 52310 1 373 . THR . 52310 1 374 . TYR . 52310 1 375 . GLY . 52310 1 376 . MET . 52310 1 377 . SER . 52310 1 378 . PRO . 52310 1 379 . TYR . 52310 1 380 . PRO . 52310 1 381 . GLY . 52310 1 382 . ILE . 52310 1 383 . ASP . 52310 1 384 . LEU . 52310 1 385 . SER . 52310 1 386 . GLN . 52310 1 387 . VAL . 52310 1 388 . TYR . 52310 1 389 . GLU . 52310 1 390 . LEU . 52310 1 391 . LEU . 52310 1 392 . GLU . 52310 1 393 . LYS . 52310 1 394 . ASP . 52310 1 395 . TYR . 52310 1 396 . ARG . 52310 1 397 . MET . 52310 1 398 . GLU . 52310 1 399 . ARG . 52310 1 400 . PRO . 52310 1 401 . GLU . 52310 1 402 . GLY . 52310 1 403 . CYS . 52310 1 404 . PRO . 52310 1 405 . GLU . 52310 1 406 . LYS . 52310 1 407 . VAL . 52310 1 408 . TYR . 52310 1 409 . GLU . 52310 1 410 . LEU . 52310 1 411 . MET . 52310 1 412 . ARG . 52310 1 413 . ALA . 52310 1 414 . CYS . 52310 1 415 . TRP . 52310 1 416 . GLN . 52310 1 417 . TRP . 52310 1 418 . ASN . 52310 1 419 . PRO . 52310 1 420 . SER . 52310 1 421 . ASP . 52310 1 422 . ARG . 52310 1 423 . PRO . 52310 1 424 . SER . 52310 1 425 . PHE . 52310 1 426 . ALA . 52310 1 427 . GLU . 52310 1 428 . ILE . 52310 1 429 . HIS . 52310 1 430 . GLN . 52310 1 431 . ALA . 52310 1 432 . PHE . 52310 1 433 . GLU . 52310 1 434 . THR . 52310 1 435 . MET . 52310 1 436 . PHE . 52310 1 437 . GLN . 52310 1 438 . GLU . 52310 1 439 . SER . 52310 1 440 . SER . 52310 1 441 . ILE . 52310 1 442 . SER . 52310 1 443 . ASP . 52310 1 444 . GLU . 52310 1 445 . VAL . 52310 1 446 . GLU . 52310 1 447 . LYS . 52310 1 448 . GLU . 52310 1 449 . LEU . 52310 1 450 . GLY . 52310 1 451 . LYS . 52310 1 452 . GLN . 52310 1 453 . GLY . 52310 1 454 . VAL . 52310 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 . GLY 1 1 52310 1 . PRO 2 2 52310 1 . ASN 3 3 52310 1 . LEU 4 4 52310 1 . PHE 5 5 52310 1 . VAL 6 6 52310 1 . ALA 7 7 52310 1 . LEU 8 8 52310 1 . TYR 9 9 52310 1 . ASP 10 10 52310 1 . PHE 11 11 52310 1 . VAL 12 12 52310 1 . ALA 13 13 52310 1 . SER 14 14 52310 1 . GLY 15 15 52310 1 . ASP 16 16 52310 1 . ASN 17 17 52310 1 . THR 18 18 52310 1 . LEU 19 19 52310 1 . SER 20 20 52310 1 . ILE 21 21 52310 1 . THR 22 22 52310 1 . LYS 23 23 52310 1 . GLY 24 24 52310 1 . GLU 25 25 52310 1 . LYS 26 26 52310 1 . LEU 27 27 52310 1 . ARG 28 28 52310 1 . VAL 29 29 52310 1 . LEU 30 30 52310 1 . GLY 31 31 52310 1 . TYR 32 32 52310 1 . ASN 33 33 52310 1 . HIS 34 34 52310 1 . ASN 35 35 52310 1 . GLY 36 36 52310 1 . GLU 37 37 52310 1 . TRP 38 38 52310 1 . CYS 39 39 52310 1 . GLU 40 40 52310 1 . ALA 41 41 52310 1 . GLN 42 42 52310 1 . THR 43 43 52310 1 . LYS 44 44 52310 1 . ASN 45 45 52310 1 . GLY 46 46 52310 1 . GLN 47 47 52310 1 . GLY 48 48 52310 1 . TRP 49 49 52310 1 . VAL 50 50 52310 1 . PRO 51 51 52310 1 . SER 52 52 52310 1 . ASN 53 53 52310 1 . TYR 54 54 52310 1 . ILE 55 55 52310 1 . THR 56 56 52310 1 . PRO 57 57 52310 1 . VAL 58 58 52310 1 . ASN 59 59 52310 1 . SER 60 60 52310 1 . LEU 61 61 52310 1 . GLU 62 62 52310 1 . LYS 63 63 52310 1 . HIS 64 64 52310 1 . SER 65 65 52310 1 . TRP 66 66 52310 1 . TYR 67 67 52310 1 . HIS 68 68 52310 1 . GLY 69 69 52310 1 . PRO 70 70 52310 1 . VAL 71 71 52310 1 . SER 72 72 52310 1 . ARG 73 73 52310 1 . ASN 74 74 52310 1 . ALA 75 75 52310 1 . ALA 76 76 52310 1 . GLU 77 77 52310 1 . TYR 78 78 52310 1 . LEU 79 79 52310 1 . LEU 80 80 52310 1 . SER 81 81 52310 1 . SER 82 82 52310 1 . GLY 83 83 52310 1 . ILE 84 84 52310 1 . ASN 85 85 52310 1 . GLY 86 86 52310 1 . SER 87 87 52310 1 . PHE 88 88 52310 1 . LEU 89 89 52310 1 . VAL 90 90 52310 1 . ARG 91 91 52310 1 . GLU 92 92 52310 1 . SER 93 93 52310 1 . GLU 94 94 52310 1 . SER 95 95 52310 1 . SER 96 96 52310 1 . PRO 97 97 52310 1 . GLY 98 98 52310 1 . GLN 99 99 52310 1 . ARG 100 100 52310 1 . SER 101 101 52310 1 . ILE 102 102 52310 1 . SER 103 103 52310 1 . LEU 104 104 52310 1 . ARG 105 105 52310 1 . TYR 106 106 52310 1 . GLU 107 107 52310 1 . GLY 108 108 52310 1 . ARG 109 109 52310 1 . VAL 110 110 52310 1 . TYR 111 111 52310 1 . HIS 112 112 52310 1 . TYR 113 113 52310 1 . ARG 114 114 52310 1 . ILE 115 115 52310 1 . ASN 116 116 52310 1 . THR 117 117 52310 1 . ALA 118 118 52310 1 . SER 119 119 52310 1 . ASP 120 120 52310 1 . GLY 121 121 52310 1 . LYS 122 122 52310 1 . LEU 123 123 52310 1 . TYR 124 124 52310 1 . VAL 125 125 52310 1 . SER 126 126 52310 1 . SER 127 127 52310 1 . GLU 128 128 52310 1 . SER 129 129 52310 1 . ARG 130 130 52310 1 . PHE 131 131 52310 1 . ASN 132 132 52310 1 . THR 133 133 52310 1 . LEU 134 134 52310 1 . ALA 135 135 52310 1 . GLU 136 136 52310 1 . LEU 137 137 52310 1 . VAL 138 138 52310 1 . HIS 139 139 52310 1 . HIS 140 140 52310 1 . HIS 141 141 52310 1 . SER 142 142 52310 1 . THR 143 143 52310 1 . VAL 144 144 52310 1 . ALA 145 145 52310 1 . ASP 146 146 52310 1 . GLY 147 147 52310 1 . LEU 148 148 52310 1 . ILE 149 149 52310 1 . THR 150 150 52310 1 . THR 151 151 52310 1 . LEU 152 152 52310 1 . HIS 153 153 52310 1 . TYR 154 154 52310 1 . PRO 155 155 52310 1 . ALA 156 156 52310 1 . PRO 157 157 52310 1 . LYS 158 158 52310 1 . ARG 159 159 52310 1 . ASN 160 160 52310 1 . LYS 161 161 52310 1 . PRO 162 162 52310 1 . THR 163 163 52310 1 . VAL 164 164 52310 1 . TYR 165 165 52310 1 . GLY 166 166 52310 1 . VAL 167 167 52310 1 . SER 168 168 52310 1 . PRO 169 169 52310 1 . ASN 170 170 52310 1 . TYR 171 171 52310 1 . ASP 172 172 52310 1 . LYS 173 173 52310 1 . TRP 174 174 52310 1 . GLU 175 175 52310 1 . MET 176 176 52310 1 . GLU 177 177 52310 1 . ARG 178 178 52310 1 . THR 179 179 52310 1 . ASP 180 180 52310 1 . ILE 181 181 52310 1 . THR 182 182 52310 1 . MET 183 183 52310 1 . LYS 184 184 52310 1 . HIS 185 185 52310 1 . LYS 186 186 52310 1 . LEU 187 187 52310 1 . GLY 188 188 52310 1 . GLY 189 189 52310 1 . GLY 190 190 52310 1 . GLN 191 191 52310 1 . TYR 192 192 52310 1 . GLY 193 193 52310 1 . GLU 194 194 52310 1 . VAL 195 195 52310 1 . TYR 196 196 52310 1 . GLU 197 197 52310 1 . GLY 198 198 52310 1 . VAL 199 199 52310 1 . TRP 200 200 52310 1 . LYS 201 201 52310 1 . LYS 202 202 52310 1 . TYR 203 203 52310 1 . SER 204 204 52310 1 . LEU 205 205 52310 1 . THR 206 206 52310 1 . VAL 207 207 52310 1 . ALA 208 208 52310 1 . VAL 209 209 52310 1 . LYS 210 210 52310 1 . THR 211 211 52310 1 . LEU 212 212 52310 1 . LYS 213 213 52310 1 . GLU 214 214 52310 1 . ASP 215 215 52310 1 . THR 216 216 52310 1 . MET 217 217 52310 1 . GLU 218 218 52310 1 . VAL 219 219 52310 1 . GLU 220 220 52310 1 . GLU 221 221 52310 1 . PHE 222 222 52310 1 . LEU 223 223 52310 1 . LYS 224 224 52310 1 . GLU 225 225 52310 1 . ALA 226 226 52310 1 . ALA 227 227 52310 1 . VAL 228 228 52310 1 . MET 229 229 52310 1 . LYS 230 230 52310 1 . GLU 231 231 52310 1 . ILE 232 232 52310 1 . LYS 233 233 52310 1 . HIS 234 234 52310 1 . PRO 235 235 52310 1 . ASN 236 236 52310 1 . LEU 237 237 52310 1 . VAL 238 238 52310 1 . GLN 239 239 52310 1 . LEU 240 240 52310 1 . LEU 241 241 52310 1 . GLY 242 242 52310 1 . VAL 243 243 52310 1 . CYS 244 244 52310 1 . THR 245 245 52310 1 . ARG 246 246 52310 1 . GLU 247 247 52310 1 . PRO 248 248 52310 1 . PRO 249 249 52310 1 . PHE 250 250 52310 1 . TYR 251 251 52310 1 . ILE 252 252 52310 1 . ILE 253 253 52310 1 . THR 254 254 52310 1 . GLU 255 255 52310 1 . PHE 256 256 52310 1 . MET 257 257 52310 1 . THR 258 258 52310 1 . TYR 259 259 52310 1 . GLY 260 260 52310 1 . ASN 261 261 52310 1 . LEU 262 262 52310 1 . LEU 263 263 52310 1 . ASP 264 264 52310 1 . TYR 265 265 52310 1 . LEU 266 266 52310 1 . ARG 267 267 52310 1 . GLU 268 268 52310 1 . CYS 269 269 52310 1 . ASN 270 270 52310 1 . ARG 271 271 52310 1 . GLN 272 272 52310 1 . GLU 273 273 52310 1 . VAL 274 274 52310 1 . ASN 275 275 52310 1 . ALA 276 276 52310 1 . VAL 277 277 52310 1 . VAL 278 278 52310 1 . LEU 279 279 52310 1 . LEU 280 280 52310 1 . TYR 281 281 52310 1 . MET 282 282 52310 1 . ALA 283 283 52310 1 . THR 284 284 52310 1 . GLN 285 285 52310 1 . ILE 286 286 52310 1 . SER 287 287 52310 1 . SER 288 288 52310 1 . ALA 289 289 52310 1 . MET 290 290 52310 1 . GLU 291 291 52310 1 . TYR 292 292 52310 1 . LEU 293 293 52310 1 . GLU 294 294 52310 1 . LYS 295 295 52310 1 . LYS 296 296 52310 1 . ASN 297 297 52310 1 . PHE 298 298 52310 1 . ILE 299 299 52310 1 . HIS 300 300 52310 1 . ARG 301 301 52310 1 . ASP 302 302 52310 1 . LEU 303 303 52310 1 . ALA 304 304 52310 1 . ALA 305 305 52310 1 . ARG 306 306 52310 1 . ASN 307 307 52310 1 . CYS 308 308 52310 1 . LEU 309 309 52310 1 . VAL 310 310 52310 1 . GLY 311 311 52310 1 . GLU 312 312 52310 1 . ASN 313 313 52310 1 . HIS 314 314 52310 1 . LEU 315 315 52310 1 . VAL 316 316 52310 1 . LYS 317 317 52310 1 . VAL 318 318 52310 1 . ALA 319 319 52310 1 . ASP 320 320 52310 1 . PHE 321 321 52310 1 . GLY 322 322 52310 1 . LEU 323 323 52310 1 . SER 324 324 52310 1 . ARG 325 325 52310 1 . LEU 326 326 52310 1 . MET 327 327 52310 1 . THR 328 328 52310 1 . GLY 329 329 52310 1 . ASP 330 330 52310 1 . THR 331 331 52310 1 . TYR 332 332 52310 1 . THR 333 333 52310 1 . ALA 334 334 52310 1 . HIS 335 335 52310 1 . ALA 336 336 52310 1 . GLY 337 337 52310 1 . ALA 338 338 52310 1 . LYS 339 339 52310 1 . PHE 340 340 52310 1 . PRO 341 341 52310 1 . ILE 342 342 52310 1 . LYS 343 343 52310 1 . TRP 344 344 52310 1 . THR 345 345 52310 1 . ALA 346 346 52310 1 . PRO 347 347 52310 1 . GLU 348 348 52310 1 . SER 349 349 52310 1 . LEU 350 350 52310 1 . ALA 351 351 52310 1 . TYR 352 352 52310 1 . ASN 353 353 52310 1 . LYS 354 354 52310 1 . PHE 355 355 52310 1 . SER 356 356 52310 1 . ILE 357 357 52310 1 . LYS 358 358 52310 1 . SER 359 359 52310 1 . ASP 360 360 52310 1 . VAL 361 361 52310 1 . TRP 362 362 52310 1 . ALA 363 363 52310 1 . PHE 364 364 52310 1 . GLY 365 365 52310 1 . VAL 366 366 52310 1 . LEU 367 367 52310 1 . LEU 368 368 52310 1 . TRP 369 369 52310 1 . GLU 370 370 52310 1 . ILE 371 371 52310 1 . ALA 372 372 52310 1 . THR 373 373 52310 1 . TYR 374 374 52310 1 . GLY 375 375 52310 1 . MET 376 376 52310 1 . SER 377 377 52310 1 . PRO 378 378 52310 1 . TYR 379 379 52310 1 . PRO 380 380 52310 1 . GLY 381 381 52310 1 . ILE 382 382 52310 1 . ASP 383 383 52310 1 . LEU 384 384 52310 1 . SER 385 385 52310 1 . GLN 386 386 52310 1 . VAL 387 387 52310 1 . TYR 388 388 52310 1 . GLU 389 389 52310 1 . LEU 390 390 52310 1 . LEU 391 391 52310 1 . GLU 392 392 52310 1 . LYS 393 393 52310 1 . ASP 394 394 52310 1 . TYR 395 395 52310 1 . ARG 396 396 52310 1 . MET 397 397 52310 1 . GLU 398 398 52310 1 . ARG 399 399 52310 1 . PRO 400 400 52310 1 . GLU 401 401 52310 1 . GLY 402 402 52310 1 . CYS 403 403 52310 1 . PRO 404 404 52310 1 . GLU 405 405 52310 1 . LYS 406 406 52310 1 . VAL 407 407 52310 1 . TYR 408 408 52310 1 . GLU 409 409 52310 1 . LEU 410 410 52310 1 . MET 411 411 52310 1 . ARG 412 412 52310 1 . ALA 413 413 52310 1 . CYS 414 414 52310 1 . TRP 415 415 52310 1 . GLN 416 416 52310 1 . TRP 417 417 52310 1 . ASN 418 418 52310 1 . PRO 419 419 52310 1 . SER 420 420 52310 1 . ASP 421 421 52310 1 . ARG 422 422 52310 1 . PRO 423 423 52310 1 . SER 424 424 52310 1 . PHE 425 425 52310 1 . ALA 426 426 52310 1 . GLU 427 427 52310 1 . ILE 428 428 52310 1 . HIS 429 429 52310 1 . GLN 430 430 52310 1 . ALA 431 431 52310 1 . PHE 432 432 52310 1 . GLU 433 433 52310 1 . THR 434 434 52310 1 . MET 435 435 52310 1 . PHE 436 436 52310 1 . GLN 437 437 52310 1 . GLU 438 438 52310 1 . SER 439 439 52310 1 . SER 440 440 52310 1 . ILE 441 441 52310 1 . SER 442 442 52310 1 . ASP 443 443 52310 1 . GLU 444 444 52310 1 . VAL 445 445 52310 1 . GLU 446 446 52310 1 . LYS 447 447 52310 1 . GLU 448 448 52310 1 . LEU 449 449 52310 1 . GLY 450 450 52310 1 . LYS 451 451 52310 1 . GLN 452 452 52310 1 . GLY 453 453 52310 1 . VAL 454 454 52310 1 stop_ save_ save_entity_P16 _Entity.Sf_category entity _Entity.Sf_framecode entity_P16 _Entity.Entry_ID 52310 _Entity.ID 2 _Entity.BMRB_code P16 _Entity.Name entity_P16 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID P16 _Entity.Nonpolymer_comp_label $chem_comp_P16 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 427.283 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE BMRB 52310 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE BMRB 52310 2 P16 'Three letter code' 52310 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 P16 $chem_comp_P16 52310 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 52310 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . 'isoform 1B' . . . . . . . . . ABL1 . 52310 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 52310 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pXI646 . . 'co-expression with phosphatase PTP1 plus a separate plasmid that expresses lamda phosphatase (LPP)' 52310 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_P16 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_P16 _Chem_comp.Entry_ID 52310 _Chem_comp.ID P16 _Chem_comp.Provenance PDB _Chem_comp.Name 6-(2,6-DICHLOROPHENYL)-2-{[3-(HYDROXYMETHYL)PHENYL]AMINO}-8-METHYLPYRIDO[2,3-D]PYRIMIDIN-7(8H)-ONE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code P16 _Chem_comp.PDB_code P16 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code P16 _Chem_comp.Number_atoms_all 45 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26) ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PD166326 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C21 H16 Cl2 N4 O2' _Chem_comp.Formula_weight 427.283 _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 1OPK _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 CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl SMILES CACTVS 3.341 52310 P16 CN1C(=O)C(=Cc2cnc(Nc3cccc(CO)c3)nc12)c4c(Cl)cccc4Cl SMILES_CANONICAL CACTVS 3.341 52310 P16 CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl SMILES 'OpenEye OEToolkits' 1.5.0 52310 P16 CN1c2c(cnc(n2)Nc3cccc(c3)CO)C=C(C1=O)c4c(cccc4Cl)Cl SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52310 P16 Clc4cccc(Cl)c4C3=Cc1c(nc(nc1)Nc2cc(ccc2)CO)N(C3=O)C SMILES ACDLabs 10.04 52310 P16 ; InChI=1S/C21H16Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,28H,11H2,1H3,(H,24,25,26) ; InChI InChI 1.03 52310 P16 ZIQFYVPVJZEOFS-UHFFFAOYSA-N InChIKey InChI 1.03 52310 P16 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 6-(2,6-dichlorophenyl)-2-[[3-(hydroxymethyl)phenyl]amino]-8-methyl-pyrido[6,5-d]pyrimidin-7-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52310 P16 6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one 'SYSTEMATIC NAME' ACDLabs 10.04 52310 P16 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 O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 49.980 . 11.093 . 14.944 . 0.435 0.289 -9.039 1 . 52310 P16 C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 49.596 . 11.894 . 13.862 . 0.632 -0.842 -8.190 2 . 52310 P16 C3 C3 C3 C3 . C . . N 0 . . . 1 Y N . . . . 49.221 . 13.309 . 14.274 . -0.076 -0.618 -6.880 3 . 52310 P16 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 50.147 . 14.393 . 14.073 . -1.390 -1.023 -6.727 4 . 52310 P16 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 49.804 . 15.704 . 14.461 . -2.044 -0.819 -5.526 5 . 52310 P16 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 48.535 . 15.974 . 15.061 . -1.388 -0.209 -4.475 6 . 52310 P16 C7 C7 C7 C7 . C . . N 0 . . . 1 Y N . . . . 47.604 . 14.903 . 15.264 . -0.069 0.198 -4.625 7 . 52310 P16 N9 N9 N9 N9 . N . . N 0 . . . 1 N N . . . . 46.330 . 15.046 . 15.874 . 0.598 0.816 -3.563 8 . 52310 P16 C10 C10 C10 C10 . C . . N 0 . . . 1 Y N . . . . 45.897 . 16.061 . 16.681 . 0.317 0.445 -2.262 9 . 52310 P16 N11 N11 N11 N11 . N . . N 0 . . . 1 Y N . . . . 44.614 . 15.902 . 17.177 . -0.505 -0.576 -2.051 10 . 52310 P16 C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 44.155 . 16.860 . 18.002 . -0.805 -0.970 -0.828 11 . 52310 P16 C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 44.925 . 17.997 . 18.377 . -0.235 -0.286 0.256 12 . 52310 P16 C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 44.452 . 19.026 . 19.259 . -0.519 -0.662 1.589 13 . 52310 P16 C17 C17 C17 C17 . C . . N 0 . . . 1 Y N . . . . 45.243 . 20.091 . 19.576 . 0.061 0.037 2.613 14 . 52310 P16 C18 C18 C18 C18 . C . . N 0 . . . 1 Y N . . . . 46.622 . 20.233 . 18.978 . 0.958 1.152 2.304 15 . 52310 P16 O21 O21 O21 O21 . O . . N 0 . . . 1 N N . . . . 47.405 . 21.159 . 19.199 . 1.479 1.779 3.209 16 . 52310 P16 N19 N19 N19 N19 . N . . N 0 . . . 1 Y N . . . . 47.062 . 19.177 . 18.103 . 1.210 1.488 1.025 17 . 52310 P16 C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 46.242 . 18.092 . 17.788 . 0.629 0.797 -0.007 18 . 52310 P16 N15 N15 N15 N15 . N . . N 0 . . . 1 Y N . . . . 46.706 . 17.115 . 16.968 . 0.878 1.120 -1.271 19 . 52310 P16 C20 C20 C20 C20 . C . . N 0 . . . 1 N N . . . . 48.407 . 19.246 . 17.479 . 2.110 2.607 0.732 20 . 52310 P16 C22 C22 C22 C22 . C . . N 0 . . . 1 Y N . . . . 44.799 . 21.160 . 20.495 . -0.215 -0.331 4.021 21 . 52310 P16 C27 C27 C27 C27 . C . . N 0 . . . 1 Y N . . . . 44.264 . 22.389 . 20.017 . 0.591 -1.265 4.673 22 . 52310 P16 CL28 CL28 CL28 CL28 . CL . . N 0 . . . 0 N N . . . . 44.060 . 22.644 . 18.299 . 1.924 -1.997 3.835 23 . 52310 P16 C26 C26 C26 C26 . C . . N 0 . . . 1 Y N . . . . 43.857 . 23.419 . 20.929 . 0.328 -1.604 5.986 24 . 52310 P16 C25 C25 C25 C25 . C . . N 0 . . . 1 Y N . . . . 44.014 . 23.232 . 22.333 . -0.732 -1.020 6.654 25 . 52310 P16 C24 C24 C24 C24 . C . . N 0 . . . 1 Y N . . . . 44.543 . 22.010 . 22.844 . -1.536 -0.095 6.014 26 . 52310 P16 C23 C23 C23 C23 . C . . N 0 . . . 1 Y N . . . . 44.943 . 20.998 . 21.916 . -1.281 0.256 4.703 27 . 52310 P16 CL29 CL29 CL29 CL29 . CL . . N 0 . . . 0 N N . . . . 45.584 . 19.511 . 22.554 . -2.291 1.418 3.902 28 . 52310 P16 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 47.962 . 13.570 . 14.866 . 0.583 -0.002 -5.835 29 . 52310 P16 HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . 50.214 . 10.209 . 14.686 . 0.904 0.105 -9.864 30 . 52310 P16 H21 H21 H21 1H2 . H . . N 0 . . . 1 N N . . . . 50.385 . 11.904 . 13.074 . 1.698 -0.978 -8.008 31 . 52310 P16 H22 H22 H22 2H2 . H . . N 0 . . . 1 N N . . . . 48.770 . 11.415 . 13.285 . 0.230 -1.733 -8.673 32 . 52310 P16 H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . 51.134 . 14.216 . 13.614 . -1.905 -1.499 -7.548 33 . 52310 P16 H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . 50.528 . 16.518 . 14.295 . -3.070 -1.137 -5.410 34 . 52310 P16 H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 48.275 . 17.002 . 15.365 . -1.900 -0.051 -3.537 35 . 52310 P16 HN9 HN9 HN9 HN9 . H . . N 0 . . . 1 N N . . . . 46.176 . 14.186 . 16.402 . 1.257 1.505 -3.740 36 . 52310 P16 H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 43.128 . 16.710 . 18.377 . -1.474 -1.802 -0.665 37 . 52310 P16 H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 43.445 . 18.997 . 19.709 . -1.183 -1.487 1.797 38 . 52310 P16 H201 H201 H201 1H20 . H . . N 0 . . . 0 N N . . . . 48.747 . 18.428 . 16.801 . 2.471 3.036 1.667 39 . 52310 P16 H202 H202 H202 2H20 . H . . N 0 . . . 0 N N . . . . 48.494 . 20.215 . 16.935 . 2.956 2.249 0.146 40 . 52310 P16 H203 H203 H203 3H20 . H . . N 0 . . . 0 N N . . . . 49.165 . 19.374 . 18.286 . 1.572 3.367 0.167 41 . 52310 P16 H26 H26 H26 H26 . H . . N 0 . . . 1 N N . . . . 43.421 . 24.358 . 20.549 . 0.952 -2.326 6.491 42 . 52310 P16 H25 H25 H25 H25 . H . . N 0 . . . 1 N N . . . . 43.724 . 24.037 . 23.028 . -0.934 -1.289 7.681 43 . 52310 P16 H24 H24 H24 H24 . H . . N 0 . . . 1 N N . . . . 44.640 . 21.851 . 23.931 . -2.364 0.355 6.542 44 . 52310 P16 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 47.259 . 12.733 . 15.017 . 1.609 0.313 -5.954 45 . 52310 P16 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 O1 C2 N N 1 . 52310 P16 2 . SING O1 HO1 N N 2 . 52310 P16 3 . SING C2 C3 N N 3 . 52310 P16 4 . SING C2 H21 N N 4 . 52310 P16 5 . SING C2 H22 N N 5 . 52310 P16 6 . DOUB C3 C4 Y N 6 . 52310 P16 7 . SING C3 C8 Y N 7 . 52310 P16 8 . SING C4 C5 Y N 8 . 52310 P16 9 . SING C4 H4 N N 9 . 52310 P16 10 . DOUB C5 C6 Y N 10 . 52310 P16 11 . SING C5 H5 N N 11 . 52310 P16 12 . SING C6 C7 Y N 12 . 52310 P16 13 . SING C6 H6 N N 13 . 52310 P16 14 . SING C7 N9 N N 14 . 52310 P16 15 . DOUB C7 C8 Y N 15 . 52310 P16 16 . SING N9 C10 N N 16 . 52310 P16 17 . SING N9 HN9 N N 17 . 52310 P16 18 . DOUB C10 N11 Y N 18 . 52310 P16 19 . SING C10 N15 Y N 19 . 52310 P16 20 . SING N11 C12 Y N 20 . 52310 P16 21 . DOUB C12 C13 Y N 21 . 52310 P16 22 . SING C12 H12 N N 22 . 52310 P16 23 . SING C13 C16 Y N 23 . 52310 P16 24 . SING C13 C14 Y N 24 . 52310 P16 25 . DOUB C16 C17 Y N 25 . 52310 P16 26 . SING C16 H16 N N 26 . 52310 P16 27 . SING C17 C18 Y N 27 . 52310 P16 28 . SING C17 C22 Y N 28 . 52310 P16 29 . DOUB C18 O21 N N 29 . 52310 P16 30 . SING C18 N19 Y N 30 . 52310 P16 31 . SING N19 C14 Y N 31 . 52310 P16 32 . SING N19 C20 N N 32 . 52310 P16 33 . DOUB C14 N15 Y N 33 . 52310 P16 34 . SING C20 H201 N N 34 . 52310 P16 35 . SING C20 H202 N N 35 . 52310 P16 36 . SING C20 H203 N N 36 . 52310 P16 37 . DOUB C22 C27 Y N 37 . 52310 P16 38 . SING C22 C23 Y N 38 . 52310 P16 39 . SING C27 CL28 N N 39 . 52310 P16 40 . SING C27 C26 Y N 40 . 52310 P16 41 . DOUB C26 C25 Y N 41 . 52310 P16 42 . SING C26 H26 N N 42 . 52310 P16 43 . SING C25 C24 Y N 43 . 52310 P16 44 . SING C25 H25 N N 44 . 52310 P16 45 . DOUB C24 C23 Y N 45 . 52310 P16 46 . SING C24 H24 N N 46 . 52310 P16 47 . SING C23 CL29 N N 47 . 52310 P16 48 . SING C8 H8 N N 48 . 52310 P16 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52310 _Sample.ID 1 _Sample.Name 'sample 1' _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 'Abl1 SH3-SH2-Kinase Domain (residues 83-534, isoform 1b)' '[U-99% 15N]' . . 1 $entity_1 . . 85 . . uM 4.5 . . . 52310 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52310 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 52310 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52310 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 52310 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52310 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 52310 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52310 1 9 PD166326 'natural abundance' . . 2 $entity_P16 . . 255 . . uM 13 . . . 52310 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 52310 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Main Buffer ABL 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 8 . pH 52310 1 pressure 1 . atm 52310 1 temperature 303 . K 52310 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52310 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52310 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52310 _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 . 52310 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52310 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52310 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 52310 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details 'TCI probe head' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52310 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52310 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N TROSY' 289.zip . 'NMR experiment directory' . . 52310 1 1 '2D 1H-15N TROSY' 290.zip . 'NMR experiment directory' . 'The experiments 290 and 289 were recorded identically and need to be added' 52310 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 52310 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name H2O _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1 . . . . . 52310 1 N 15 water protons . . . . ppm 4.76 internal indirect 0.101329118 . . . . . 52310 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 52310 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD in complex with PD166326' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N TROSY' . . . 52310 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52310 1 2 $software_2 . . 52310 1 3 $software_3 . . 52310 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 4 4 LEU H H 1 8.306 . . 1 . . . . . 84 LEU H . 52310 1 2 . 1 . 1 4 4 LEU N N 15 123.933 . . 1 . . . . . 84 LEU N . 52310 1 3 . 1 . 1 5 5 PHE H H 1 9.359 . . 1 . . . . . 85 PHE H . 52310 1 4 . 1 . 1 5 5 PHE N N 15 126.502 . . 1 . . . . . 85 PHE N . 52310 1 5 . 1 . 1 6 6 VAL H H 1 9.471 . . 1 . . . . . 86 VAL H . 52310 1 6 . 1 . 1 6 6 VAL N N 15 117.496 . . 1 . . . . . 86 VAL N . 52310 1 7 . 1 . 1 7 7 ALA H H 1 8.455 . . 1 . . . . . 87 ALA H . 52310 1 8 . 1 . 1 7 7 ALA N N 15 127.359 . . 1 . . . . . 87 ALA N . 52310 1 9 . 1 . 1 8 8 LEU H H 1 9.425 . . 1 . . . . . 88 LEU H . 52310 1 10 . 1 . 1 8 8 LEU N N 15 126.994 . . 1 . . . . . 88 LEU N . 52310 1 11 . 1 . 1 9 9 TYR H H 1 7.047 . . 1 . . . . . 89 TYR H . 52310 1 12 . 1 . 1 9 9 TYR N N 15 113.004 . . 1 . . . . . 89 TYR N . 52310 1 13 . 1 . 1 10 10 ASP H H 1 8.179 . . 1 . . . . . 90 ASP H . 52310 1 14 . 1 . 1 10 10 ASP N N 15 117.940 . . 1 . . . . . 90 ASP N . 52310 1 15 . 1 . 1 11 11 PHE H H 1 8.836 . . 1 . . . . . 91 PHE H . 52310 1 16 . 1 . 1 11 11 PHE N N 15 122.744 . . 1 . . . . . 91 PHE N . 52310 1 17 . 1 . 1 12 12 VAL H H 1 7.878 . . 1 . . . . . 92 VAL H . 52310 1 18 . 1 . 1 12 12 VAL N N 15 129.645 . . 1 . . . . . 92 VAL N . 52310 1 19 . 1 . 1 18 18 THR H H 1 7.809 . . 1 . . . . . 98 THR H . 52310 1 20 . 1 . 1 18 18 THR N N 15 109.323 . . 1 . . . . . 98 THR N . 52310 1 21 . 1 . 1 19 19 LEU H H 1 8.196 . . 1 . . . . . 99 LEU H . 52310 1 22 . 1 . 1 19 19 LEU N N 15 126.097 . . 1 . . . . . 99 LEU N . 52310 1 23 . 1 . 1 20 20 SER H H 1 8.145 . . 1 . . . . . 100 SER H . 52310 1 24 . 1 . 1 20 20 SER N N 15 121.194 . . 1 . . . . . 100 SER N . 52310 1 25 . 1 . 1 21 21 ILE H H 1 9.023 . . 1 . . . . . 101 ILE H . 52310 1 26 . 1 . 1 21 21 ILE N N 15 117.478 . . 1 . . . . . 101 ILE N . 52310 1 27 . 1 . 1 22 22 THR H H 1 8.993 . . 1 . . . . . 102 THR H . 52310 1 28 . 1 . 1 22 22 THR N N 15 119.442 . . 1 . . . . . 102 THR N . 52310 1 29 . 1 . 1 24 24 GLY H H 1 8.907 . . 1 . . . . . 104 GLY H . 52310 1 30 . 1 . 1 24 24 GLY N N 15 115.005 . . 1 . . . . . 104 GLY N . 52310 1 31 . 1 . 1 26 26 LYS H H 1 8.292 . . 1 . . . . . 106 LYS H . 52310 1 32 . 1 . 1 26 26 LYS N N 15 122.377 . . 1 . . . . . 106 LYS N . 52310 1 33 . 1 . 1 27 27 LEU H H 1 9.025 . . 1 . . . . . 107 LEU H . 52310 1 34 . 1 . 1 27 27 LEU N N 15 119.910 . . 1 . . . . . 107 LEU N . 52310 1 35 . 1 . 1 29 29 VAL H H 1 8.500 . . 1 . . . . . 109 VAL H . 52310 1 36 . 1 . 1 29 29 VAL N N 15 125.045 . . 1 . . . . . 109 VAL N . 52310 1 37 . 1 . 1 30 30 LEU H H 1 9.223 . . 1 . . . . . 110 LEU H . 52310 1 38 . 1 . 1 30 30 LEU N N 15 129.033 . . 1 . . . . . 110 LEU N . 52310 1 39 . 1 . 1 31 31 GLY H H 1 6.925 . . 1 . . . . . 111 GLY H . 52310 1 40 . 1 . 1 31 31 GLY N N 15 106.051 . . 1 . . . . . 111 GLY N . 52310 1 41 . 1 . 1 32 32 TYR H H 1 8.728 . . 1 . . . . . 112 TYR H . 52310 1 42 . 1 . 1 32 32 TYR N N 15 117.458 . . 1 . . . . . 112 TYR N . 52310 1 43 . 1 . 1 33 33 ASN H H 1 8.879 . . 1 . . . . . 113 ASN H . 52310 1 44 . 1 . 1 33 33 ASN N N 15 120.853 . . 1 . . . . . 113 ASN N . 52310 1 45 . 1 . 1 35 35 ASN H H 1 6.337 . . 1 . . . . . 115 ASN H . 52310 1 46 . 1 . 1 35 35 ASN N N 15 113.656 . . 1 . . . . . 115 ASN N . 52310 1 47 . 1 . 1 36 36 GLY H H 1 7.597 . . 1 . . . . . 116 GLY H . 52310 1 48 . 1 . 1 36 36 GLY N N 15 108.152 . . 1 . . . . . 116 GLY N . 52310 1 49 . 1 . 1 37 37 GLU H H 1 8.448 . . 1 . . . . . 117 GLU H . 52310 1 50 . 1 . 1 37 37 GLU N N 15 122.681 . . 1 . . . . . 117 GLU N . 52310 1 51 . 1 . 1 38 38 TRP H H 1 8.426 . . 1 . . . . . 118 TRP H . 52310 1 52 . 1 . 1 38 38 TRP N N 15 119.979 . . 1 . . . . . 118 TRP N . 52310 1 53 . 1 . 1 39 39 CYS H H 1 9.722 . . 1 . . . . . 119 CYS H . 52310 1 54 . 1 . 1 39 39 CYS N N 15 118.126 . . 1 . . . . . 119 CYS N . 52310 1 55 . 1 . 1 40 40 GLU H H 1 7.987 . . 1 . . . . . 120 GLU H . 52310 1 56 . 1 . 1 40 40 GLU N N 15 128.323 . . 1 . . . . . 120 GLU N . 52310 1 57 . 1 . 1 41 41 ALA H H 1 9.013 . . 1 . . . . . 121 ALA H . 52310 1 58 . 1 . 1 41 41 ALA N N 15 130.963 . . 1 . . . . . 121 ALA N . 52310 1 59 . 1 . 1 42 42 GLN H H 1 8.728 . . 1 . . . . . 122 GLN H . 52310 1 60 . 1 . 1 42 42 GLN N N 15 117.458 . . 1 . . . . . 122 GLN N . 52310 1 61 . 1 . 1 43 43 THR H H 1 9.052 . . 1 . . . . . 123 THR H . 52310 1 62 . 1 . 1 43 43 THR N N 15 118.032 . . 1 . . . . . 123 THR N . 52310 1 63 . 1 . 1 45 45 ASN H H 1 8.213 . . 1 . . . . . 125 ASN H . 52310 1 64 . 1 . 1 45 45 ASN N N 15 114.380 . . 1 . . . . . 125 ASN N . 52310 1 65 . 1 . 1 46 46 GLY H H 1 7.462 . . 1 . . . . . 126 GLY H . 52310 1 66 . 1 . 1 46 46 GLY N N 15 108.764 . . 1 . . . . . 126 GLY N . 52310 1 67 . 1 . 1 47 47 GLN H H 1 8.227 . . 1 . . . . . 127 GLN H . 52310 1 68 . 1 . 1 47 47 GLN N N 15 120.159 . . 1 . . . . . 127 GLN N . 52310 1 69 . 1 . 1 48 48 GLY H H 1 8.658 . . 1 . . . . . 128 GLY H . 52310 1 70 . 1 . 1 48 48 GLY N N 15 112.912 . . 1 . . . . . 128 GLY N . 52310 1 71 . 1 . 1 49 49 TRP H H 1 8.927 . . 1 . . . . . 129 TRP H . 52310 1 72 . 1 . 1 49 49 TRP N N 15 121.641 . . 1 . . . . . 129 TRP N . 52310 1 73 . 1 . 1 50 50 VAL H H 1 9.611 . . 1 . . . . . 130 VAL H . 52310 1 74 . 1 . 1 50 50 VAL N N 15 115.748 . . 1 . . . . . 130 VAL N . 52310 1 75 . 1 . 1 52 52 SER H H 1 8.446 . . 1 . . . . . 132 SER H . 52310 1 76 . 1 . 1 52 52 SER N N 15 121.537 . . 1 . . . . . 132 SER N . 52310 1 77 . 1 . 1 53 53 ASN H H 1 8.261 . . 1 . . . . . 133 ASN H . 52310 1 78 . 1 . 1 53 53 ASN N N 15 113.914 . . 1 . . . . . 133 ASN N . 52310 1 79 . 1 . 1 54 54 TYR H H 1 7.808 . . 1 . . . . . 134 TYR H . 52310 1 80 . 1 . 1 54 54 TYR N N 15 119.375 . . 1 . . . . . 134 TYR N . 52310 1 81 . 1 . 1 55 55 ILE H H 1 7.324 . . 1 . . . . . 135 ILE H . 52310 1 82 . 1 . 1 55 55 ILE N N 15 112.043 . . 1 . . . . . 135 ILE N . 52310 1 83 . 1 . 1 56 56 THR H H 1 8.585 . . 1 . . . . . 136 THR H . 52310 1 84 . 1 . 1 56 56 THR N N 15 115.676 . . 1 . . . . . 136 THR N . 52310 1 85 . 1 . 1 66 66 TRP H H 1 6.389 . . 1 . . . . . 146 TRP H . 52310 1 86 . 1 . 1 66 66 TRP N N 15 110.915 . . 1 . . . . . 146 TRP N . 52310 1 87 . 1 . 1 68 68 HIS H H 1 8.780 . . 1 . . . . . 148 HIS H . 52310 1 88 . 1 . 1 68 68 HIS N N 15 127.599 . . 1 . . . . . 148 HIS N . 52310 1 89 . 1 . 1 69 69 GLY H H 1 5.862 . . 1 . . . . . 149 GLY H . 52310 1 90 . 1 . 1 69 69 GLY N N 15 105.802 . . 1 . . . . . 149 GLY N . 52310 1 91 . 1 . 1 71 71 VAL H H 1 8.060 . . 1 . . . . . 151 VAL H . 52310 1 92 . 1 . 1 71 71 VAL N N 15 126.932 . . 1 . . . . . 151 VAL N . 52310 1 93 . 1 . 1 72 72 SER H H 1 8.591 . . 1 . . . . . 152 SER H . 52310 1 94 . 1 . 1 72 72 SER N N 15 123.293 . . 1 . . . . . 152 SER N . 52310 1 95 . 1 . 1 76 76 ALA H H 1 8.613 . . 1 . . . . . 156 ALA H . 52310 1 96 . 1 . 1 76 76 ALA N N 15 121.593 . . 1 . . . . . 156 ALA N . 52310 1 97 . 1 . 1 80 80 LEU H H 1 7.472 . . 1 . . . . . 160 LEU H . 52310 1 98 . 1 . 1 80 80 LEU N N 15 116.531 . . 1 . . . . . 160 LEU N . 52310 1 99 . 1 . 1 86 86 GLY H H 1 9.273 . . 1 . . . . . 166 GLY H . 52310 1 100 . 1 . 1 86 86 GLY N N 15 109.549 . . 1 . . . . . 166 GLY N . 52310 1 101 . 1 . 1 88 88 PHE H H 1 8.779 . . 1 . . . . . 168 PHE H . 52310 1 102 . 1 . 1 88 88 PHE N N 15 121.168 . . 1 . . . . . 168 PHE N . 52310 1 103 . 1 . 1 90 90 VAL H H 1 9.220 . . 1 . . . . . 170 VAL H . 52310 1 104 . 1 . 1 90 90 VAL N N 15 121.360 . . 1 . . . . . 170 VAL N . 52310 1 105 . 1 . 1 91 91 ARG H H 1 9.114 . . 1 . . . . . 171 ARG H . 52310 1 106 . 1 . 1 91 91 ARG N N 15 123.282 . . 1 . . . . . 171 ARG N . 52310 1 107 . 1 . 1 92 92 GLU H H 1 8.164 . . 1 . . . . . 172 GLU H . 52310 1 108 . 1 . 1 92 92 GLU N N 15 121.602 . . 1 . . . . . 172 GLU N . 52310 1 109 . 1 . 1 93 93 SER H H 1 8.078 . . 1 . . . . . 173 SER H . 52310 1 110 . 1 . 1 93 93 SER N N 15 117.471 . . 1 . . . . . 173 SER N . 52310 1 111 . 1 . 1 99 99 GLN H H 1 8.047 . . 1 . . . . . 179 GLN H . 52310 1 112 . 1 . 1 99 99 GLN N N 15 121.809 . . 1 . . . . . 179 GLN N . 52310 1 113 . 1 . 1 100 100 ARG H H 1 9.154 . . 1 . . . . . 180 ARG H . 52310 1 114 . 1 . 1 100 100 ARG N N 15 126.906 . . 1 . . . . . 180 ARG N . 52310 1 115 . 1 . 1 101 101 SER H H 1 8.984 . . 1 . . . . . 181 SER H . 52310 1 116 . 1 . 1 101 101 SER N N 15 115.122 . . 1 . . . . . 181 SER N . 52310 1 117 . 1 . 1 102 102 ILE H H 1 9.518 . . 1 . . . . . 182 ILE H . 52310 1 118 . 1 . 1 102 102 ILE N N 15 123.037 . . 1 . . . . . 182 ILE N . 52310 1 119 . 1 . 1 103 103 SER H H 1 9.077 . . 1 . . . . . 183 SER H . 52310 1 120 . 1 . 1 103 103 SER N N 15 124.514 . . 1 . . . . . 183 SER N . 52310 1 121 . 1 . 1 104 104 LEU H H 1 9.331 . . 1 . . . . . 184 LEU H . 52310 1 122 . 1 . 1 104 104 LEU N N 15 127.370 . . 1 . . . . . 184 LEU N . 52310 1 123 . 1 . 1 107 107 GLU H H 1 9.326 . . 1 . . . . . 187 GLU H . 52310 1 124 . 1 . 1 107 107 GLU N N 15 129.173 . . 1 . . . . . 187 GLU N . 52310 1 125 . 1 . 1 108 108 GLY H H 1 8.385 . . 1 . . . . . 188 GLY H . 52310 1 126 . 1 . 1 108 108 GLY N N 15 103.240 . . 1 . . . . . 188 GLY N . 52310 1 127 . 1 . 1 109 109 ARG H H 1 7.768 . . 1 . . . . . 189 ARG H . 52310 1 128 . 1 . 1 109 109 ARG N N 15 120.940 . . 1 . . . . . 189 ARG N . 52310 1 129 . 1 . 1 110 110 VAL H H 1 8.258 . . 1 . . . . . 190 VAL H . 52310 1 130 . 1 . 1 110 110 VAL N N 15 121.326 . . 1 . . . . . 190 VAL N . 52310 1 131 . 1 . 1 111 111 TYR H H 1 9.435 . . 1 . . . . . 191 TYR H . 52310 1 132 . 1 . 1 111 111 TYR N N 15 129.529 . . 1 . . . . . 191 TYR N . 52310 1 133 . 1 . 1 112 112 HIS H H 1 8.381 . . 1 . . . . . 192 HIS H . 52310 1 134 . 1 . 1 112 112 HIS N N 15 120.716 . . 1 . . . . . 192 HIS N . 52310 1 135 . 1 . 1 113 113 TYR H H 1 9.660 . . 1 . . . . . 193 TYR H . 52310 1 136 . 1 . 1 113 113 TYR N N 15 122.094 . . 1 . . . . . 193 TYR N . 52310 1 137 . 1 . 1 114 114 ARG H H 1 8.793 . . 1 . . . . . 194 ARG H . 52310 1 138 . 1 . 1 114 114 ARG N N 15 125.629 . . 1 . . . . . 194 ARG N . 52310 1 139 . 1 . 1 115 115 ILE H H 1 8.274 . . 1 . . . . . 195 ILE H . 52310 1 140 . 1 . 1 115 115 ILE N N 15 123.254 . . 1 . . . . . 195 ILE N . 52310 1 141 . 1 . 1 116 116 ASN H H 1 8.742 . . 1 . . . . . 196 ASN H . 52310 1 142 . 1 . 1 116 116 ASN N N 15 128.983 . . 1 . . . . . 196 ASN N . 52310 1 143 . 1 . 1 117 117 THR H H 1 8.306 . . 1 . . . . . 197 THR H . 52310 1 144 . 1 . 1 117 117 THR N N 15 114.536 . . 1 . . . . . 197 THR N . 52310 1 145 . 1 . 1 118 118 ALA H H 1 9.663 . . 1 . . . . . 198 ALA H . 52310 1 146 . 1 . 1 118 118 ALA N N 15 130.096 . . 1 . . . . . 198 ALA N . 52310 1 147 . 1 . 1 120 120 ASP H H 1 7.811 . . 1 . . . . . 200 ASP H . 52310 1 148 . 1 . 1 120 120 ASP N N 15 118.547 . . 1 . . . . . 200 ASP N . 52310 1 149 . 1 . 1 121 121 GLY H H 1 8.128 . . 1 . . . . . 201 GLY H . 52310 1 150 . 1 . 1 121 121 GLY N N 15 108.586 . . 1 . . . . . 201 GLY N . 52310 1 151 . 1 . 1 122 122 LYS H H 1 7.502 . . 1 . . . . . 202 LYS H . 52310 1 152 . 1 . 1 122 122 LYS N N 15 119.695 . . 1 . . . . . 202 LYS N . 52310 1 153 . 1 . 1 123 123 LEU H H 1 9.179 . . 1 . . . . . 203 LEU H . 52310 1 154 . 1 . 1 123 123 LEU N N 15 120.264 . . 1 . . . . . 203 LEU N . 52310 1 155 . 1 . 1 124 124 TYR H H 1 8.694 . . 1 . . . . . 204 TYR H . 52310 1 156 . 1 . 1 124 124 TYR N N 15 114.967 . . 1 . . . . . 204 TYR N . 52310 1 157 . 1 . 1 126 126 SER H H 1 9.214 . . 1 . . . . . 206 SER H . 52310 1 158 . 1 . 1 126 126 SER N N 15 118.166 . . 1 . . . . . 206 SER N . 52310 1 159 . 1 . 1 128 128 GLU H H 1 8.425 . . 1 . . . . . 208 GLU H . 52310 1 160 . 1 . 1 128 128 GLU N N 15 117.188 . . 1 . . . . . 208 GLU N . 52310 1 161 . 1 . 1 130 130 ARG H H 1 7.573 . . 1 . . . . . 210 ARG H . 52310 1 162 . 1 . 1 130 130 ARG N N 15 120.530 . . 1 . . . . . 210 ARG N . 52310 1 163 . 1 . 1 131 131 PHE H H 1 9.113 . . 1 . . . . . 211 PHE H . 52310 1 164 . 1 . 1 131 131 PHE N N 15 118.458 . . 1 . . . . . 211 PHE N . 52310 1 165 . 1 . 1 133 133 THR H H 1 7.396 . . 1 . . . . . 213 THR H . 52310 1 166 . 1 . 1 133 133 THR N N 15 105.228 . . 1 . . . . . 213 THR N . 52310 1 167 . 1 . 1 135 135 ALA H H 1 8.892 . . 1 . . . . . 215 ALA H . 52310 1 168 . 1 . 1 135 135 ALA N N 15 120.280 . . 1 . . . . . 215 ALA N . 52310 1 169 . 1 . 1 137 137 LEU H H 1 7.201 . . 1 . . . . . 217 LEU H . 52310 1 170 . 1 . 1 137 137 LEU N N 15 123.885 . . 1 . . . . . 217 LEU N . 52310 1 171 . 1 . 1 138 138 VAL H H 1 8.076 . . 1 . . . . . 218 VAL H . 52310 1 172 . 1 . 1 138 138 VAL N N 15 120.107 . . 1 . . . . . 218 VAL N . 52310 1 173 . 1 . 1 139 139 HIS H H 1 7.894 . . 1 . . . . . 219 HIS H . 52310 1 174 . 1 . 1 139 139 HIS N N 15 119.080 . . 1 . . . . . 219 HIS N . 52310 1 175 . 1 . 1 140 140 HIS H H 1 7.904 . . 1 . . . . . 220 HIS H . 52310 1 176 . 1 . 1 140 140 HIS N N 15 121.111 . . 1 . . . . . 220 HIS N . 52310 1 177 . 1 . 1 141 141 HIS H H 1 7.695 . . 1 . . . . . 221 HIS H . 52310 1 178 . 1 . 1 141 141 HIS N N 15 116.028 . . 1 . . . . . 221 HIS N . 52310 1 179 . 1 . 1 142 142 SER H H 1 7.555 . . 1 . . . . . 222 SER H . 52310 1 180 . 1 . 1 142 142 SER N N 15 116.022 . . 1 . . . . . 222 SER N . 52310 1 181 . 1 . 1 143 143 THR H H 1 7.398 . . 1 . . . . . 223 THR H . 52310 1 182 . 1 . 1 143 143 THR N N 15 114.553 . . 1 . . . . . 223 THR N . 52310 1 183 . 1 . 1 144 144 VAL H H 1 7.620 . . 1 . . . . . 224 VAL H . 52310 1 184 . 1 . 1 144 144 VAL N N 15 121.419 . . 1 . . . . . 224 VAL N . 52310 1 185 . 1 . 1 145 145 ALA H H 1 8.247 . . 1 . . . . . 225 ALA H . 52310 1 186 . 1 . 1 145 145 ALA N N 15 128.271 . . 1 . . . . . 225 ALA N . 52310 1 187 . 1 . 1 146 146 ASP H H 1 8.339 . . 1 . . . . . 226 ASP H . 52310 1 188 . 1 . 1 146 146 ASP N N 15 116.909 . . 1 . . . . . 226 ASP N . 52310 1 189 . 1 . 1 147 147 GLY H H 1 8.187 . . 1 . . . . . 227 GLY H . 52310 1 190 . 1 . 1 147 147 GLY N N 15 105.878 . . 1 . . . . . 227 GLY N . 52310 1 191 . 1 . 1 148 148 LEU H H 1 7.220 . . 1 . . . . . 228 LEU H . 52310 1 192 . 1 . 1 148 148 LEU N N 15 120.220 . . 1 . . . . . 228 LEU N . 52310 1 193 . 1 . 1 149 149 ILE H H 1 7.100 . . 1 . . . . . 229 ILE H . 52310 1 194 . 1 . 1 149 149 ILE N N 15 118.783 . . 1 . . . . . 229 ILE N . 52310 1 195 . 1 . 1 150 150 THR H H 1 6.761 . . 1 . . . . . 230 THR H . 52310 1 196 . 1 . 1 150 150 THR N N 15 111.669 . . 1 . . . . . 230 THR N . 52310 1 197 . 1 . 1 151 151 THR H H 1 7.243 . . 1 . . . . . 231 THR H . 52310 1 198 . 1 . 1 151 151 THR N N 15 107.087 . . 1 . . . . . 231 THR N . 52310 1 199 . 1 . 1 152 152 LEU H H 1 7.523 . . 1 . . . . . 232 LEU H . 52310 1 200 . 1 . 1 152 152 LEU N N 15 118.217 . . 1 . . . . . 232 LEU N . 52310 1 201 . 1 . 1 153 153 HIS H H 1 8.372 . . 1 . . . . . 233 HIS H . 52310 1 202 . 1 . 1 153 153 HIS N N 15 123.998 . . 1 . . . . . 233 HIS N . 52310 1 203 . 1 . 1 156 156 ALA H H 1 8.749 . . 1 . . . . . 236 ALA H . 52310 1 204 . 1 . 1 156 156 ALA N N 15 130.436 . . 1 . . . . . 236 ALA N . 52310 1 205 . 1 . 1 175 175 GLU H H 1 7.445 . . 1 . . . . . 255 GLU H . 52310 1 206 . 1 . 1 175 175 GLU N N 15 120.891 . . 1 . . . . . 255 GLU N . 52310 1 207 . 1 . 1 182 182 THR H H 1 8.916 . . 1 . . . . . 262 THR H . 52310 1 208 . 1 . 1 182 182 THR N N 15 124.309 . . 1 . . . . . 262 THR N . 52310 1 209 . 1 . 1 191 191 GLN H H 1 7.422 . . 1 . . . . . 271 GLN H . 52310 1 210 . 1 . 1 191 191 GLN N N 15 120.534 . . 1 . . . . . 271 GLN N . 52310 1 211 . 1 . 1 198 198 GLY H H 1 9.048 . . 1 . . . . . 278 GLY H . 52310 1 212 . 1 . 1 198 198 GLY N N 15 114.855 . . 1 . . . . . 278 GLY N . 52310 1 213 . 1 . 1 199 199 VAL H H 1 8.702 . . 1 . . . . . 279 VAL H . 52310 1 214 . 1 . 1 199 199 VAL N N 15 118.599 . . 1 . . . . . 279 VAL N . 52310 1 215 . 1 . 1 200 200 TRP H H 1 9.583 . . 1 . . . . . 280 TRP H . 52310 1 216 . 1 . 1 200 200 TRP N N 15 129.947 . . 1 . . . . . 280 TRP N . 52310 1 217 . 1 . 1 203 203 TYR H H 1 5.794 . . 1 . . . . . 283 TYR H . 52310 1 218 . 1 . 1 203 203 TYR N N 15 111.883 . . 1 . . . . . 283 TYR N . 52310 1 219 . 1 . 1 204 204 SER H H 1 7.738 . . 1 . . . . . 284 SER H . 52310 1 220 . 1 . 1 204 204 SER N N 15 115.668 . . 1 . . . . . 284 SER N . 52310 1 221 . 1 . 1 205 205 LEU H H 1 7.166 . . 1 . . . . . 285 LEU H . 52310 1 222 . 1 . 1 205 205 LEU N N 15 120.189 . . 1 . . . . . 285 LEU N . 52310 1 223 . 1 . 1 206 206 THR H H 1 8.899 . . 1 . . . . . 286 THR H . 52310 1 224 . 1 . 1 206 206 THR N N 15 126.416 . . 1 . . . . . 286 THR N . 52310 1 225 . 1 . 1 208 208 ALA H H 1 8.566 . . 1 . . . . . 288 ALA H . 52310 1 226 . 1 . 1 208 208 ALA N N 15 123.335 . . 1 . . . . . 288 ALA N . 52310 1 227 . 1 . 1 224 224 LYS H H 1 8.095 . . 1 . . . . . 304 LYS H . 52310 1 228 . 1 . 1 224 224 LYS N N 15 122.739 . . 1 . . . . . 304 LYS N . 52310 1 229 . 1 . 1 239 239 GLN H H 1 9.247 . . 1 . . . . . 319 GLN H . 52310 1 230 . 1 . 1 239 239 GLN N N 15 127.840 . . 1 . . . . . 319 GLN N . 52310 1 231 . 1 . 1 254 254 THR H H 1 9.585 . . 1 . . . . . 334 THR H . 52310 1 232 . 1 . 1 254 254 THR N N 15 119.051 . . 1 . . . . . 334 THR N . 52310 1 233 . 1 . 1 256 256 PHE H H 1 8.691 . . 1 . . . . . 336 PHE H . 52310 1 234 . 1 . 1 256 256 PHE N N 15 123.137 . . 1 . . . . . 336 PHE N . 52310 1 235 . 1 . 1 259 259 TYR H H 1 7.916 . . 1 . . . . . 339 TYR H . 52310 1 236 . 1 . 1 259 259 TYR N N 15 116.232 . . 1 . . . . . 339 TYR N . 52310 1 237 . 1 . 1 260 260 GLY H H 1 7.418 . . 1 . . . . . 340 GLY H . 52310 1 238 . 1 . 1 260 260 GLY N N 15 107.062 . . 1 . . . . . 340 GLY N . 52310 1 239 . 1 . 1 263 263 LEU H H 1 7.274 . . 1 . . . . . 343 LEU H . 52310 1 240 . 1 . 1 263 263 LEU N N 15 121.008 . . 1 . . . . . 343 LEU N . 52310 1 241 . 1 . 1 268 268 GLU H H 1 7.430 . . 1 . . . . . 348 GLU H . 52310 1 242 . 1 . 1 268 268 GLU N N 15 115.275 . . 1 . . . . . 348 GLU N . 52310 1 243 . 1 . 1 269 269 CYS H H 1 7.111 . . 1 . . . . . 349 CYS H . 52310 1 244 . 1 . 1 269 269 CYS N N 15 117.214 . . 1 . . . . . 349 CYS N . 52310 1 245 . 1 . 1 271 271 ARG H H 1 8.892 . . 1 . . . . . 351 ARG H . 52310 1 246 . 1 . 1 271 271 ARG N N 15 128.065 . . 1 . . . . . 351 ARG N . 52310 1 247 . 1 . 1 272 272 GLN H H 1 8.009 . . 1 . . . . . 352 GLN H . 52310 1 248 . 1 . 1 272 272 GLN N N 15 116.479 . . 1 . . . . . 352 GLN N . 52310 1 249 . 1 . 1 273 273 GLU H H 1 7.162 . . 1 . . . . . 353 GLU H . 52310 1 250 . 1 . 1 273 273 GLU N N 15 118.948 . . 1 . . . . . 353 GLU N . 52310 1 251 . 1 . 1 274 274 VAL H H 1 8.411 . . 1 . . . . . 354 VAL H . 52310 1 252 . 1 . 1 274 274 VAL N N 15 122.686 . . 1 . . . . . 354 VAL N . 52310 1 253 . 1 . 1 275 275 ASN H H 1 6.732 . . 1 . . . . . 355 ASN H . 52310 1 254 . 1 . 1 275 275 ASN N N 15 120.835 . . 1 . . . . . 355 ASN N . 52310 1 255 . 1 . 1 292 292 TYR H H 1 7.325 . . 1 . . . . . 372 TYR H . 52310 1 256 . 1 . 1 292 292 TYR N N 15 122.522 . . 1 . . . . . 372 TYR N . 52310 1 257 . 1 . 1 303 303 LEU H H 1 9.471 . . 1 . . . . . 383 LEU H . 52310 1 258 . 1 . 1 303 303 LEU N N 15 126.202 . . 1 . . . . . 383 LEU N . 52310 1 259 . 1 . 1 304 304 ALA H H 1 6.621 . . 1 . . . . . 384 ALA H . 52310 1 260 . 1 . 1 304 304 ALA N N 15 121.325 . . 1 . . . . . 384 ALA N . 52310 1 261 . 1 . 1 310 310 VAL H H 1 8.306 . . 1 . . . . . 390 VAL H . 52310 1 262 . 1 . 1 310 310 VAL N N 15 120.889 . . 1 . . . . . 390 VAL N . 52310 1 263 . 1 . 1 312 312 GLU H H 1 8.472 . . 1 . . . . . 392 GLU H . 52310 1 264 . 1 . 1 312 312 GLU N N 15 119.405 . . 1 . . . . . 392 GLU N . 52310 1 265 . 1 . 1 315 315 LEU H H 1 6.597 . . 1 . . . . . 395 LEU H . 52310 1 266 . 1 . 1 315 315 LEU N N 15 120.169 . . 1 . . . . . 395 LEU N . 52310 1 267 . 1 . 1 316 316 VAL H H 1 8.362 . . 1 . . . . . 396 VAL H . 52310 1 268 . 1 . 1 316 316 VAL N N 15 125.398 . . 1 . . . . . 396 VAL N . 52310 1 269 . 1 . 1 320 320 ASP H H 1 7.321 . . 1 . . . . . 400 ASP H . 52310 1 270 . 1 . 1 320 320 ASP N N 15 116.670 . . 1 . . . . . 400 ASP N . 52310 1 271 . 1 . 1 321 321 PHE H H 1 7.848 . . 1 . . . . . 401 PHE H . 52310 1 272 . 1 . 1 321 321 PHE N N 15 122.955 . . 1 . . . . . 401 PHE N . 52310 1 273 . 1 . 1 322 322 GLY H H 1 8.332 . . 1 . . . . . 402 GLY H . 52310 1 274 . 1 . 1 322 322 GLY N N 15 110.943 . . 1 . . . . . 402 GLY N . 52310 1 275 . 1 . 1 337 337 GLY H H 1 8.347 . . 1 . . . . . 417 GLY H . 52310 1 276 . 1 . 1 337 337 GLY N N 15 107.255 . . 1 . . . . . 417 GLY N . 52310 1 277 . 1 . 1 345 345 THR H H 1 7.467 . . 1 . . . . . 425 THR H . 52310 1 278 . 1 . 1 345 345 THR N N 15 117.253 . . 1 . . . . . 425 THR N . 52310 1 279 . 1 . 1 346 346 ALA H H 1 8.520 . . 1 . . . . . 426 ALA H . 52310 1 280 . 1 . 1 346 346 ALA N N 15 129.600 . . 1 . . . . . 426 ALA N . 52310 1 281 . 1 . 1 348 348 GLU H H 1 9.699 . . 1 . . . . . 428 GLU H . 52310 1 282 . 1 . 1 348 348 GLU N N 15 117.692 . . 1 . . . . . 428 GLU N . 52310 1 283 . 1 . 1 349 349 SER H H 1 6.913 . . 1 . . . . . 429 SER H . 52310 1 284 . 1 . 1 349 349 SER N N 15 123.179 . . 1 . . . . . 429 SER N . 52310 1 285 . 1 . 1 351 351 ALA H H 1 8.055 . . 1 . . . . . 431 ALA H . 52310 1 286 . 1 . 1 351 351 ALA N N 15 117.818 . . 1 . . . . . 431 ALA N . 52310 1 287 . 1 . 1 352 352 TYR H H 1 7.021 . . 1 . . . . . 432 TYR H . 52310 1 288 . 1 . 1 352 352 TYR N N 15 112.088 . . 1 . . . . . 432 TYR N . 52310 1 289 . 1 . 1 357 357 ILE H H 1 9.143 . . 1 . . . . . 437 ILE H . 52310 1 290 . 1 . 1 357 357 ILE N N 15 124.926 . . 1 . . . . . 437 ILE N . 52310 1 291 . 1 . 1 361 361 VAL H H 1 8.084 . . 1 . . . . . 441 VAL H . 52310 1 292 . 1 . 1 361 361 VAL N N 15 123.498 . . 1 . . . . . 441 VAL N . 52310 1 293 . 1 . 1 363 363 ALA H H 1 7.984 . . 1 . . . . . 443 ALA H . 52310 1 294 . 1 . 1 363 363 ALA N N 15 122.428 . . 1 . . . . . 443 ALA N . 52310 1 295 . 1 . 1 364 364 PHE H H 1 9.412 . . 1 . . . . . 444 PHE H . 52310 1 296 . 1 . 1 364 364 PHE N N 15 120.565 . . 1 . . . . . 444 PHE N . 52310 1 297 . 1 . 1 374 374 TYR H H 1 7.881 . . 1 . . . . . 454 TYR H . 52310 1 298 . 1 . 1 374 374 TYR N N 15 117.085 . . 1 . . . . . 454 TYR N . 52310 1 299 . 1 . 1 375 375 GLY H H 1 9.457 . . 1 . . . . . 455 GLY H . 52310 1 300 . 1 . 1 375 375 GLY N N 15 104.156 . . 1 . . . . . 455 GLY N . 52310 1 301 . 1 . 1 377 377 SER H H 1 8.238 . . 1 . . . . . 457 SER H . 52310 1 302 . 1 . 1 377 377 SER N N 15 117.692 . . 1 . . . . . 457 SER N . 52310 1 303 . 1 . 1 379 379 TYR H H 1 7.090 . . 1 . . . . . 459 TYR H . 52310 1 304 . 1 . 1 379 379 TYR N N 15 115.379 . . 1 . . . . . 459 TYR N . 52310 1 305 . 1 . 1 382 382 ILE H H 1 7.325 . . 1 . . . . . 462 ILE H . 52310 1 306 . 1 . 1 382 382 ILE N N 15 120.257 . . 1 . . . . . 462 ILE N . 52310 1 307 . 1 . 1 383 383 ASP H H 1 8.559 . . 1 . . . . . 463 ASP H . 52310 1 308 . 1 . 1 383 383 ASP N N 15 128.096 . . 1 . . . . . 463 ASP N . 52310 1 309 . 1 . 1 384 384 LEU H H 1 8.505 . . 1 . . . . . 464 LEU H . 52310 1 310 . 1 . 1 384 384 LEU N N 15 126.149 . . 1 . . . . . 464 LEU N . 52310 1 311 . 1 . 1 385 385 SER H H 1 8.450 . . 1 . . . . . 465 SER H . 52310 1 312 . 1 . 1 385 385 SER N N 15 112.912 . . 1 . . . . . 465 SER N . 52310 1 313 . 1 . 1 386 386 GLN H H 1 7.911 . . 1 . . . . . 466 GLN H . 52310 1 314 . 1 . 1 386 386 GLN N N 15 120.369 . . 1 . . . . . 466 GLN N . 52310 1 315 . 1 . 1 387 387 VAL H H 1 6.893 . . 1 . . . . . 467 VAL H . 52310 1 316 . 1 . 1 387 387 VAL N N 15 119.560 . . 1 . . . . . 467 VAL N . 52310 1 317 . 1 . 1 388 388 TYR H H 1 8.703 . . 1 . . . . . 468 TYR H . 52310 1 318 . 1 . 1 388 388 TYR N N 15 119.977 . . 1 . . . . . 468 TYR N . 52310 1 319 . 1 . 1 389 389 GLU H H 1 8.212 . . 1 . . . . . 469 GLU H . 52310 1 320 . 1 . 1 389 389 GLU N N 15 117.978 . . 1 . . . . . 469 GLU N . 52310 1 321 . 1 . 1 391 391 LEU H H 1 8.547 . . 1 . . . . . 471 LEU H . 52310 1 322 . 1 . 1 391 391 LEU N N 15 121.151 . . 1 . . . . . 471 LEU N . 52310 1 323 . 1 . 1 393 393 LYS H H 1 7.202 . . 1 . . . . . 473 LYS H . 52310 1 324 . 1 . 1 393 393 LYS N N 15 118.711 . . 1 . . . . . 473 LYS N . 52310 1 325 . 1 . 1 394 394 ASP H H 1 7.677 . . 1 . . . . . 474 ASP H . 52310 1 326 . 1 . 1 394 394 ASP N N 15 113.253 . . 1 . . . . . 474 ASP N . 52310 1 327 . 1 . 1 395 395 TYR H H 1 8.087 . . 1 . . . . . 475 TYR H . 52310 1 328 . 1 . 1 395 395 TYR N N 15 121.463 . . 1 . . . . . 475 TYR N . 52310 1 329 . 1 . 1 396 396 ARG H H 1 6.834 . . 1 . . . . . 476 ARG H . 52310 1 330 . 1 . 1 396 396 ARG N N 15 125.898 . . 1 . . . . . 476 ARG N . 52310 1 331 . 1 . 1 397 397 MET H H 1 7.223 . . 1 . . . . . 477 MET H . 52310 1 332 . 1 . 1 397 397 MET N N 15 117.073 . . 1 . . . . . 477 MET N . 52310 1 333 . 1 . 1 398 398 GLU H H 1 8.596 . . 1 . . . . . 478 GLU H . 52310 1 334 . 1 . 1 398 398 GLU N N 15 120.895 . . 1 . . . . . 478 GLU N . 52310 1 335 . 1 . 1 399 399 ARG H H 1 8.226 . . 1 . . . . . 479 ARG H . 52310 1 336 . 1 . 1 399 399 ARG N N 15 125.043 . . 1 . . . . . 479 ARG N . 52310 1 337 . 1 . 1 408 408 TYR H H 1 7.677 . . 1 . . . . . 488 TYR H . 52310 1 338 . 1 . 1 408 408 TYR N N 15 122.282 . . 1 . . . . . 488 TYR N . 52310 1 339 . 1 . 1 410 410 LEU H H 1 6.864 . . 1 . . . . . 490 LEU H . 52310 1 340 . 1 . 1 410 410 LEU N N 15 121.828 . . 1 . . . . . 490 LEU N . 52310 1 341 . 1 . 1 413 413 ALA H H 1 7.604 . . 1 . . . . . 493 ALA H . 52310 1 342 . 1 . 1 413 413 ALA N N 15 124.850 . . 1 . . . . . 493 ALA N . 52310 1 343 . 1 . 1 415 415 TRP H H 1 6.706 . . 1 . . . . . 495 TRP H . 52310 1 344 . 1 . 1 415 415 TRP N N 15 112.526 . . 1 . . . . . 495 TRP N . 52310 1 345 . 1 . 1 416 416 GLN H H 1 6.930 . . 1 . . . . . 496 GLN H . 52310 1 346 . 1 . 1 416 416 GLN N N 15 119.906 . . 1 . . . . . 496 GLN N . 52310 1 347 . 1 . 1 417 417 TRP H H 1 9.505 . . 1 . . . . . 497 TRP H . 52310 1 348 . 1 . 1 417 417 TRP N N 15 125.796 . . 1 . . . . . 497 TRP N . 52310 1 349 . 1 . 1 418 418 ASN H H 1 8.887 . . 1 . . . . . 498 ASN H . 52310 1 350 . 1 . 1 418 418 ASN N N 15 116.905 . . 1 . . . . . 498 ASN N . 52310 1 351 . 1 . 1 420 420 SER H H 1 7.786 . . 1 . . . . . 500 SER H . 52310 1 352 . 1 . 1 420 420 SER N N 15 108.935 . . 1 . . . . . 500 SER N . 52310 1 353 . 1 . 1 421 421 ASP H H 1 7.771 . . 1 . . . . . 501 ASP H . 52310 1 354 . 1 . 1 421 421 ASP N N 15 119.651 . . 1 . . . . . 501 ASP N . 52310 1 355 . 1 . 1 422 422 ARG H H 1 7.313 . . 1 . . . . . 502 ARG H . 52310 1 356 . 1 . 1 422 422 ARG N N 15 121.047 . . 1 . . . . . 502 ARG N . 52310 1 357 . 1 . 1 424 424 SER H H 1 7.923 . . 1 . . . . . 504 SER H . 52310 1 358 . 1 . 1 424 424 SER N N 15 110.874 . . 1 . . . . . 504 SER N . 52310 1 359 . 1 . 1 425 425 PHE H H 1 11.318 . . 1 . . . . . 505 PHE H . 52310 1 360 . 1 . 1 425 425 PHE N N 15 123.161 . . 1 . . . . . 505 PHE N . 52310 1 361 . 1 . 1 426 426 ALA H H 1 8.882 . . 1 . . . . . 506 ALA H . 52310 1 362 . 1 . 1 426 426 ALA N N 15 124.638 . . 1 . . . . . 506 ALA N . 52310 1 363 . 1 . 1 427 427 GLU H H 1 7.835 . . 1 . . . . . 507 GLU H . 52310 1 364 . 1 . 1 427 427 GLU N N 15 119.854 . . 1 . . . . . 507 GLU N . 52310 1 365 . 1 . 1 430 430 GLN H H 1 7.669 . . 1 . . . . . 510 GLN H . 52310 1 366 . 1 . 1 430 430 GLN N N 15 117.130 . . 1 . . . . . 510 GLN N . 52310 1 367 . 1 . 1 431 431 ALA H H 1 8.277 . . 1 . . . . . 511 ALA H . 52310 1 368 . 1 . 1 431 431 ALA N N 15 124.309 . . 1 . . . . . 511 ALA N . 52310 1 369 . 1 . 1 446 446 GLU H H 1 8.386 . . 1 . . . . . 526 GLU H . 52310 1 370 . 1 . 1 446 446 GLU N N 15 124.341 . . 1 . . . . . 526 GLU N . 52310 1 371 . 1 . 1 450 450 GLY H H 1 7.956 . . 1 . . . . . 530 GLY H . 52310 1 372 . 1 . 1 450 450 GLY N N 15 107.579 . . 1 . . . . . 530 GLY N . 52310 1 373 . 1 . 1 454 454 VAL H H 1 7.514 . . 1 . . . . . 534 VAL H . 52310 1 374 . 1 . 1 454 454 VAL N N 15 123.237 . . 1 . . . . . 534 VAL N . 52310 1 stop_ save_