data_52307 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52307 _Entry.Title ; Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with GNF-5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-05 _Entry.Accession_date 2024-02-05 _Entry.Last_release_date 2024-02-05 _Entry.Original_release_date 2024-02-05 _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 52307 2 Annalena Maier . . . . 52307 3 Judith Habazettl . M. . 0000-0002-7976-768X 52307 4 Ines Hertel . . . . 52307 5 Rajesh Sonti . . . 0000-0001-7631-5605 52307 6 Stephan Grzesiek . . . 0000-0003-1998-4225 52307 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' . 52307 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52307 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 204 52307 '1H chemical shifts' 204 52307 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 2024-02-05 update BMRB 'update entry citation' 52307 2 . . 2024-02-28 2024-02-05 update BMRB 'update related entries' 52307 1 . . 2024-02-19 2024-02-05 original author 'original release' 52307 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' 52307 BMRB 52293 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with asciminib' 52307 BMRB 52296 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) apo' 52307 BMRB 52297 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-519) in complex with imatinib' 52307 BMRB 52298 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) apo' 52307 BMRB 52300 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-517) in complex with imatinib' 52307 BMRB 52301 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) apo' 52307 BMRB 52302 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-515) in complex with imatinib' 52307 BMRB 52305 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) apo' 52307 BMRB 52306 'Abl 1b isoform E528K SH3-SH2-KD (aa 83-534) in complex with imatinib' 52307 BMRB 52310 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with PD166326' 52307 BMRB 52339 'Abl 1b isoform wild type SH3-SH2-KD (aa 83-534) in complex with imatinib' 52307 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52307 _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 . . . . 52307 1 2 Annalena Maier . . . . 52307 1 3 Judith Habazettl . M. . . 52307 1 4 Ines Hertel . . . . 52307 1 5 Rajesh Sonti . . . . 52307 1 6 Stephan Grzesiek . . . . 52307 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' 52307 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52307 _Assembly.ID 1 _Assembly.Name 'SH3SH2KD(83-534) in complex with GNF-5' _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 GNF-5' _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 . . . 52307 1 2 GNF-5 2 $entity_2 . . no native no no . 'allosteric inhibitor of ABL1' . 52307 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' . 52307 1 yes PDB 2fo0 . . X-ray 2.27 'Abl N-CAP, with myristic acid and P16' . 52307 1 yes PDB 2hyy . . X-ray 2.40 'Abl kinase domain in complex with imatinib' . 52307 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' 52307 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'GNF-5 allosterically inhibits the tyrosine kinase ABL1' 52307 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52307 _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 . . . . . . . . . . . . . . 52307 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Apoptosis 52307 1 Autophagy 52307 1 'Cell adhesion' 52307 1 'DNA damage' 52307 1 'DNA repair' 52307 1 DNA-binding 52307 1 Endocytosis 52307 1 Kinase 52307 1 Transferase 52307 1 'Tyrosine-protein kinase' 52307 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 . 52307 1 2 . PRO . 52307 1 3 . ASN . 52307 1 4 . LEU . 52307 1 5 . PHE . 52307 1 6 . VAL . 52307 1 7 . ALA . 52307 1 8 . LEU . 52307 1 9 . TYR . 52307 1 10 . ASP . 52307 1 11 . PHE . 52307 1 12 . VAL . 52307 1 13 . ALA . 52307 1 14 . SER . 52307 1 15 . GLY . 52307 1 16 . ASP . 52307 1 17 . ASN . 52307 1 18 . THR . 52307 1 19 . LEU . 52307 1 20 . SER . 52307 1 21 . ILE . 52307 1 22 . THR . 52307 1 23 . LYS . 52307 1 24 . GLY . 52307 1 25 . GLU . 52307 1 26 . LYS . 52307 1 27 . LEU . 52307 1 28 . ARG . 52307 1 29 . VAL . 52307 1 30 . LEU . 52307 1 31 . GLY . 52307 1 32 . TYR . 52307 1 33 . ASN . 52307 1 34 . HIS . 52307 1 35 . ASN . 52307 1 36 . GLY . 52307 1 37 . GLU . 52307 1 38 . TRP . 52307 1 39 . CYS . 52307 1 40 . GLU . 52307 1 41 . ALA . 52307 1 42 . GLN . 52307 1 43 . THR . 52307 1 44 . LYS . 52307 1 45 . ASN . 52307 1 46 . GLY . 52307 1 47 . GLN . 52307 1 48 . GLY . 52307 1 49 . TRP . 52307 1 50 . VAL . 52307 1 51 . PRO . 52307 1 52 . SER . 52307 1 53 . ASN . 52307 1 54 . TYR . 52307 1 55 . ILE . 52307 1 56 . THR . 52307 1 57 . PRO . 52307 1 58 . VAL . 52307 1 59 . ASN . 52307 1 60 . SER . 52307 1 61 . LEU . 52307 1 62 . GLU . 52307 1 63 . LYS . 52307 1 64 . HIS . 52307 1 65 . SER . 52307 1 66 . TRP . 52307 1 67 . TYR . 52307 1 68 . HIS . 52307 1 69 . GLY . 52307 1 70 . PRO . 52307 1 71 . VAL . 52307 1 72 . SER . 52307 1 73 . ARG . 52307 1 74 . ASN . 52307 1 75 . ALA . 52307 1 76 . ALA . 52307 1 77 . GLU . 52307 1 78 . TYR . 52307 1 79 . LEU . 52307 1 80 . LEU . 52307 1 81 . SER . 52307 1 82 . SER . 52307 1 83 . GLY . 52307 1 84 . ILE . 52307 1 85 . ASN . 52307 1 86 . GLY . 52307 1 87 . SER . 52307 1 88 . PHE . 52307 1 89 . LEU . 52307 1 90 . VAL . 52307 1 91 . ARG . 52307 1 92 . GLU . 52307 1 93 . SER . 52307 1 94 . GLU . 52307 1 95 . SER . 52307 1 96 . SER . 52307 1 97 . PRO . 52307 1 98 . GLY . 52307 1 99 . GLN . 52307 1 100 . ARG . 52307 1 101 . SER . 52307 1 102 . ILE . 52307 1 103 . SER . 52307 1 104 . LEU . 52307 1 105 . ARG . 52307 1 106 . TYR . 52307 1 107 . GLU . 52307 1 108 . GLY . 52307 1 109 . ARG . 52307 1 110 . VAL . 52307 1 111 . TYR . 52307 1 112 . HIS . 52307 1 113 . TYR . 52307 1 114 . ARG . 52307 1 115 . ILE . 52307 1 116 . ASN . 52307 1 117 . THR . 52307 1 118 . ALA . 52307 1 119 . SER . 52307 1 120 . ASP . 52307 1 121 . GLY . 52307 1 122 . LYS . 52307 1 123 . LEU . 52307 1 124 . TYR . 52307 1 125 . VAL . 52307 1 126 . SER . 52307 1 127 . SER . 52307 1 128 . GLU . 52307 1 129 . SER . 52307 1 130 . ARG . 52307 1 131 . PHE . 52307 1 132 . ASN . 52307 1 133 . THR . 52307 1 134 . LEU . 52307 1 135 . ALA . 52307 1 136 . GLU . 52307 1 137 . LEU . 52307 1 138 . VAL . 52307 1 139 . HIS . 52307 1 140 . HIS . 52307 1 141 . HIS . 52307 1 142 . SER . 52307 1 143 . THR . 52307 1 144 . VAL . 52307 1 145 . ALA . 52307 1 146 . ASP . 52307 1 147 . GLY . 52307 1 148 . LEU . 52307 1 149 . ILE . 52307 1 150 . THR . 52307 1 151 . THR . 52307 1 152 . LEU . 52307 1 153 . HIS . 52307 1 154 . TYR . 52307 1 155 . PRO . 52307 1 156 . ALA . 52307 1 157 . PRO . 52307 1 158 . LYS . 52307 1 159 . ARG . 52307 1 160 . ASN . 52307 1 161 . LYS . 52307 1 162 . PRO . 52307 1 163 . THR . 52307 1 164 . VAL . 52307 1 165 . TYR . 52307 1 166 . GLY . 52307 1 167 . VAL . 52307 1 168 . SER . 52307 1 169 . PRO . 52307 1 170 . ASN . 52307 1 171 . TYR . 52307 1 172 . ASP . 52307 1 173 . LYS . 52307 1 174 . TRP . 52307 1 175 . GLU . 52307 1 176 . MET . 52307 1 177 . GLU . 52307 1 178 . ARG . 52307 1 179 . THR . 52307 1 180 . ASP . 52307 1 181 . ILE . 52307 1 182 . THR . 52307 1 183 . MET . 52307 1 184 . LYS . 52307 1 185 . HIS . 52307 1 186 . LYS . 52307 1 187 . LEU . 52307 1 188 . GLY . 52307 1 189 . GLY . 52307 1 190 . GLY . 52307 1 191 . GLN . 52307 1 192 . TYR . 52307 1 193 . GLY . 52307 1 194 . GLU . 52307 1 195 . VAL . 52307 1 196 . TYR . 52307 1 197 . GLU . 52307 1 198 . GLY . 52307 1 199 . VAL . 52307 1 200 . TRP . 52307 1 201 . LYS . 52307 1 202 . LYS . 52307 1 203 . TYR . 52307 1 204 . SER . 52307 1 205 . LEU . 52307 1 206 . THR . 52307 1 207 . VAL . 52307 1 208 . ALA . 52307 1 209 . VAL . 52307 1 210 . LYS . 52307 1 211 . THR . 52307 1 212 . LEU . 52307 1 213 . LYS . 52307 1 214 . GLU . 52307 1 215 . ASP . 52307 1 216 . THR . 52307 1 217 . MET . 52307 1 218 . GLU . 52307 1 219 . VAL . 52307 1 220 . GLU . 52307 1 221 . GLU . 52307 1 222 . PHE . 52307 1 223 . LEU . 52307 1 224 . LYS . 52307 1 225 . GLU . 52307 1 226 . ALA . 52307 1 227 . ALA . 52307 1 228 . VAL . 52307 1 229 . MET . 52307 1 230 . LYS . 52307 1 231 . GLU . 52307 1 232 . ILE . 52307 1 233 . LYS . 52307 1 234 . HIS . 52307 1 235 . PRO . 52307 1 236 . ASN . 52307 1 237 . LEU . 52307 1 238 . VAL . 52307 1 239 . GLN . 52307 1 240 . LEU . 52307 1 241 . LEU . 52307 1 242 . GLY . 52307 1 243 . VAL . 52307 1 244 . CYS . 52307 1 245 . THR . 52307 1 246 . ARG . 52307 1 247 . GLU . 52307 1 248 . PRO . 52307 1 249 . PRO . 52307 1 250 . PHE . 52307 1 251 . TYR . 52307 1 252 . ILE . 52307 1 253 . ILE . 52307 1 254 . THR . 52307 1 255 . GLU . 52307 1 256 . PHE . 52307 1 257 . MET . 52307 1 258 . THR . 52307 1 259 . TYR . 52307 1 260 . GLY . 52307 1 261 . ASN . 52307 1 262 . LEU . 52307 1 263 . LEU . 52307 1 264 . ASP . 52307 1 265 . TYR . 52307 1 266 . LEU . 52307 1 267 . ARG . 52307 1 268 . GLU . 52307 1 269 . CYS . 52307 1 270 . ASN . 52307 1 271 . ARG . 52307 1 272 . GLN . 52307 1 273 . GLU . 52307 1 274 . VAL . 52307 1 275 . ASN . 52307 1 276 . ALA . 52307 1 277 . VAL . 52307 1 278 . VAL . 52307 1 279 . LEU . 52307 1 280 . LEU . 52307 1 281 . TYR . 52307 1 282 . MET . 52307 1 283 . ALA . 52307 1 284 . THR . 52307 1 285 . GLN . 52307 1 286 . ILE . 52307 1 287 . SER . 52307 1 288 . SER . 52307 1 289 . ALA . 52307 1 290 . MET . 52307 1 291 . GLU . 52307 1 292 . TYR . 52307 1 293 . LEU . 52307 1 294 . GLU . 52307 1 295 . LYS . 52307 1 296 . LYS . 52307 1 297 . ASN . 52307 1 298 . PHE . 52307 1 299 . ILE . 52307 1 300 . HIS . 52307 1 301 . ARG . 52307 1 302 . ASP . 52307 1 303 . LEU . 52307 1 304 . ALA . 52307 1 305 . ALA . 52307 1 306 . ARG . 52307 1 307 . ASN . 52307 1 308 . CYS . 52307 1 309 . LEU . 52307 1 310 . VAL . 52307 1 311 . GLY . 52307 1 312 . GLU . 52307 1 313 . ASN . 52307 1 314 . HIS . 52307 1 315 . LEU . 52307 1 316 . VAL . 52307 1 317 . LYS . 52307 1 318 . VAL . 52307 1 319 . ALA . 52307 1 320 . ASP . 52307 1 321 . PHE . 52307 1 322 . GLY . 52307 1 323 . LEU . 52307 1 324 . SER . 52307 1 325 . ARG . 52307 1 326 . LEU . 52307 1 327 . MET . 52307 1 328 . THR . 52307 1 329 . GLY . 52307 1 330 . ASP . 52307 1 331 . THR . 52307 1 332 . TYR . 52307 1 333 . THR . 52307 1 334 . ALA . 52307 1 335 . HIS . 52307 1 336 . ALA . 52307 1 337 . GLY . 52307 1 338 . ALA . 52307 1 339 . LYS . 52307 1 340 . PHE . 52307 1 341 . PRO . 52307 1 342 . ILE . 52307 1 343 . LYS . 52307 1 344 . TRP . 52307 1 345 . THR . 52307 1 346 . ALA . 52307 1 347 . PRO . 52307 1 348 . GLU . 52307 1 349 . SER . 52307 1 350 . LEU . 52307 1 351 . ALA . 52307 1 352 . TYR . 52307 1 353 . ASN . 52307 1 354 . LYS . 52307 1 355 . PHE . 52307 1 356 . SER . 52307 1 357 . ILE . 52307 1 358 . LYS . 52307 1 359 . SER . 52307 1 360 . ASP . 52307 1 361 . VAL . 52307 1 362 . TRP . 52307 1 363 . ALA . 52307 1 364 . PHE . 52307 1 365 . GLY . 52307 1 366 . VAL . 52307 1 367 . LEU . 52307 1 368 . LEU . 52307 1 369 . TRP . 52307 1 370 . GLU . 52307 1 371 . ILE . 52307 1 372 . ALA . 52307 1 373 . THR . 52307 1 374 . TYR . 52307 1 375 . GLY . 52307 1 376 . MET . 52307 1 377 . SER . 52307 1 378 . PRO . 52307 1 379 . TYR . 52307 1 380 . PRO . 52307 1 381 . GLY . 52307 1 382 . ILE . 52307 1 383 . ASP . 52307 1 384 . LEU . 52307 1 385 . SER . 52307 1 386 . GLN . 52307 1 387 . VAL . 52307 1 388 . TYR . 52307 1 389 . GLU . 52307 1 390 . LEU . 52307 1 391 . LEU . 52307 1 392 . GLU . 52307 1 393 . LYS . 52307 1 394 . ASP . 52307 1 395 . TYR . 52307 1 396 . ARG . 52307 1 397 . MET . 52307 1 398 . GLU . 52307 1 399 . ARG . 52307 1 400 . PRO . 52307 1 401 . GLU . 52307 1 402 . GLY . 52307 1 403 . CYS . 52307 1 404 . PRO . 52307 1 405 . GLU . 52307 1 406 . LYS . 52307 1 407 . VAL . 52307 1 408 . TYR . 52307 1 409 . GLU . 52307 1 410 . LEU . 52307 1 411 . MET . 52307 1 412 . ARG . 52307 1 413 . ALA . 52307 1 414 . CYS . 52307 1 415 . TRP . 52307 1 416 . GLN . 52307 1 417 . TRP . 52307 1 418 . ASN . 52307 1 419 . PRO . 52307 1 420 . SER . 52307 1 421 . ASP . 52307 1 422 . ARG . 52307 1 423 . PRO . 52307 1 424 . SER . 52307 1 425 . PHE . 52307 1 426 . ALA . 52307 1 427 . GLU . 52307 1 428 . ILE . 52307 1 429 . HIS . 52307 1 430 . GLN . 52307 1 431 . ALA . 52307 1 432 . PHE . 52307 1 433 . GLU . 52307 1 434 . THR . 52307 1 435 . MET . 52307 1 436 . PHE . 52307 1 437 . GLN . 52307 1 438 . GLU . 52307 1 439 . SER . 52307 1 440 . SER . 52307 1 441 . ILE . 52307 1 442 . SER . 52307 1 443 . ASP . 52307 1 444 . GLU . 52307 1 445 . VAL . 52307 1 446 . GLU . 52307 1 447 . LYS . 52307 1 448 . GLU . 52307 1 449 . LEU . 52307 1 450 . GLY . 52307 1 451 . LYS . 52307 1 452 . GLN . 52307 1 453 . GLY . 52307 1 454 . VAL . 52307 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 52307 1 . PRO 2 2 52307 1 . ASN 3 3 52307 1 . LEU 4 4 52307 1 . PHE 5 5 52307 1 . VAL 6 6 52307 1 . ALA 7 7 52307 1 . LEU 8 8 52307 1 . TYR 9 9 52307 1 . ASP 10 10 52307 1 . PHE 11 11 52307 1 . VAL 12 12 52307 1 . ALA 13 13 52307 1 . SER 14 14 52307 1 . GLY 15 15 52307 1 . ASP 16 16 52307 1 . ASN 17 17 52307 1 . THR 18 18 52307 1 . LEU 19 19 52307 1 . SER 20 20 52307 1 . ILE 21 21 52307 1 . THR 22 22 52307 1 . LYS 23 23 52307 1 . GLY 24 24 52307 1 . GLU 25 25 52307 1 . LYS 26 26 52307 1 . LEU 27 27 52307 1 . ARG 28 28 52307 1 . VAL 29 29 52307 1 . LEU 30 30 52307 1 . GLY 31 31 52307 1 . TYR 32 32 52307 1 . ASN 33 33 52307 1 . HIS 34 34 52307 1 . ASN 35 35 52307 1 . GLY 36 36 52307 1 . GLU 37 37 52307 1 . TRP 38 38 52307 1 . CYS 39 39 52307 1 . GLU 40 40 52307 1 . ALA 41 41 52307 1 . GLN 42 42 52307 1 . THR 43 43 52307 1 . LYS 44 44 52307 1 . ASN 45 45 52307 1 . GLY 46 46 52307 1 . GLN 47 47 52307 1 . GLY 48 48 52307 1 . TRP 49 49 52307 1 . VAL 50 50 52307 1 . PRO 51 51 52307 1 . SER 52 52 52307 1 . ASN 53 53 52307 1 . TYR 54 54 52307 1 . ILE 55 55 52307 1 . THR 56 56 52307 1 . PRO 57 57 52307 1 . VAL 58 58 52307 1 . ASN 59 59 52307 1 . SER 60 60 52307 1 . LEU 61 61 52307 1 . GLU 62 62 52307 1 . LYS 63 63 52307 1 . HIS 64 64 52307 1 . SER 65 65 52307 1 . TRP 66 66 52307 1 . TYR 67 67 52307 1 . HIS 68 68 52307 1 . GLY 69 69 52307 1 . PRO 70 70 52307 1 . VAL 71 71 52307 1 . SER 72 72 52307 1 . ARG 73 73 52307 1 . ASN 74 74 52307 1 . ALA 75 75 52307 1 . ALA 76 76 52307 1 . GLU 77 77 52307 1 . TYR 78 78 52307 1 . LEU 79 79 52307 1 . LEU 80 80 52307 1 . SER 81 81 52307 1 . SER 82 82 52307 1 . GLY 83 83 52307 1 . ILE 84 84 52307 1 . ASN 85 85 52307 1 . GLY 86 86 52307 1 . SER 87 87 52307 1 . PHE 88 88 52307 1 . LEU 89 89 52307 1 . VAL 90 90 52307 1 . ARG 91 91 52307 1 . GLU 92 92 52307 1 . SER 93 93 52307 1 . GLU 94 94 52307 1 . SER 95 95 52307 1 . SER 96 96 52307 1 . PRO 97 97 52307 1 . GLY 98 98 52307 1 . GLN 99 99 52307 1 . ARG 100 100 52307 1 . SER 101 101 52307 1 . ILE 102 102 52307 1 . SER 103 103 52307 1 . LEU 104 104 52307 1 . ARG 105 105 52307 1 . TYR 106 106 52307 1 . GLU 107 107 52307 1 . GLY 108 108 52307 1 . ARG 109 109 52307 1 . VAL 110 110 52307 1 . TYR 111 111 52307 1 . HIS 112 112 52307 1 . TYR 113 113 52307 1 . ARG 114 114 52307 1 . ILE 115 115 52307 1 . ASN 116 116 52307 1 . THR 117 117 52307 1 . ALA 118 118 52307 1 . SER 119 119 52307 1 . ASP 120 120 52307 1 . GLY 121 121 52307 1 . LYS 122 122 52307 1 . LEU 123 123 52307 1 . TYR 124 124 52307 1 . VAL 125 125 52307 1 . SER 126 126 52307 1 . SER 127 127 52307 1 . GLU 128 128 52307 1 . SER 129 129 52307 1 . ARG 130 130 52307 1 . PHE 131 131 52307 1 . ASN 132 132 52307 1 . THR 133 133 52307 1 . LEU 134 134 52307 1 . ALA 135 135 52307 1 . GLU 136 136 52307 1 . LEU 137 137 52307 1 . VAL 138 138 52307 1 . HIS 139 139 52307 1 . HIS 140 140 52307 1 . HIS 141 141 52307 1 . SER 142 142 52307 1 . THR 143 143 52307 1 . VAL 144 144 52307 1 . ALA 145 145 52307 1 . ASP 146 146 52307 1 . GLY 147 147 52307 1 . LEU 148 148 52307 1 . ILE 149 149 52307 1 . THR 150 150 52307 1 . THR 151 151 52307 1 . LEU 152 152 52307 1 . HIS 153 153 52307 1 . TYR 154 154 52307 1 . PRO 155 155 52307 1 . ALA 156 156 52307 1 . PRO 157 157 52307 1 . LYS 158 158 52307 1 . ARG 159 159 52307 1 . ASN 160 160 52307 1 . LYS 161 161 52307 1 . PRO 162 162 52307 1 . THR 163 163 52307 1 . VAL 164 164 52307 1 . TYR 165 165 52307 1 . GLY 166 166 52307 1 . VAL 167 167 52307 1 . SER 168 168 52307 1 . PRO 169 169 52307 1 . ASN 170 170 52307 1 . TYR 171 171 52307 1 . ASP 172 172 52307 1 . LYS 173 173 52307 1 . TRP 174 174 52307 1 . GLU 175 175 52307 1 . MET 176 176 52307 1 . GLU 177 177 52307 1 . ARG 178 178 52307 1 . THR 179 179 52307 1 . ASP 180 180 52307 1 . ILE 181 181 52307 1 . THR 182 182 52307 1 . MET 183 183 52307 1 . LYS 184 184 52307 1 . HIS 185 185 52307 1 . LYS 186 186 52307 1 . LEU 187 187 52307 1 . GLY 188 188 52307 1 . GLY 189 189 52307 1 . GLY 190 190 52307 1 . GLN 191 191 52307 1 . TYR 192 192 52307 1 . GLY 193 193 52307 1 . GLU 194 194 52307 1 . VAL 195 195 52307 1 . TYR 196 196 52307 1 . GLU 197 197 52307 1 . GLY 198 198 52307 1 . VAL 199 199 52307 1 . TRP 200 200 52307 1 . LYS 201 201 52307 1 . LYS 202 202 52307 1 . TYR 203 203 52307 1 . SER 204 204 52307 1 . LEU 205 205 52307 1 . THR 206 206 52307 1 . VAL 207 207 52307 1 . ALA 208 208 52307 1 . VAL 209 209 52307 1 . LYS 210 210 52307 1 . THR 211 211 52307 1 . LEU 212 212 52307 1 . LYS 213 213 52307 1 . GLU 214 214 52307 1 . ASP 215 215 52307 1 . THR 216 216 52307 1 . MET 217 217 52307 1 . GLU 218 218 52307 1 . VAL 219 219 52307 1 . GLU 220 220 52307 1 . GLU 221 221 52307 1 . PHE 222 222 52307 1 . LEU 223 223 52307 1 . LYS 224 224 52307 1 . GLU 225 225 52307 1 . ALA 226 226 52307 1 . ALA 227 227 52307 1 . VAL 228 228 52307 1 . MET 229 229 52307 1 . LYS 230 230 52307 1 . GLU 231 231 52307 1 . ILE 232 232 52307 1 . LYS 233 233 52307 1 . HIS 234 234 52307 1 . PRO 235 235 52307 1 . ASN 236 236 52307 1 . LEU 237 237 52307 1 . VAL 238 238 52307 1 . GLN 239 239 52307 1 . LEU 240 240 52307 1 . LEU 241 241 52307 1 . GLY 242 242 52307 1 . VAL 243 243 52307 1 . CYS 244 244 52307 1 . THR 245 245 52307 1 . ARG 246 246 52307 1 . GLU 247 247 52307 1 . PRO 248 248 52307 1 . PRO 249 249 52307 1 . PHE 250 250 52307 1 . TYR 251 251 52307 1 . ILE 252 252 52307 1 . ILE 253 253 52307 1 . THR 254 254 52307 1 . GLU 255 255 52307 1 . PHE 256 256 52307 1 . MET 257 257 52307 1 . THR 258 258 52307 1 . TYR 259 259 52307 1 . GLY 260 260 52307 1 . ASN 261 261 52307 1 . LEU 262 262 52307 1 . LEU 263 263 52307 1 . ASP 264 264 52307 1 . TYR 265 265 52307 1 . LEU 266 266 52307 1 . ARG 267 267 52307 1 . GLU 268 268 52307 1 . CYS 269 269 52307 1 . ASN 270 270 52307 1 . ARG 271 271 52307 1 . GLN 272 272 52307 1 . GLU 273 273 52307 1 . VAL 274 274 52307 1 . ASN 275 275 52307 1 . ALA 276 276 52307 1 . VAL 277 277 52307 1 . VAL 278 278 52307 1 . LEU 279 279 52307 1 . LEU 280 280 52307 1 . TYR 281 281 52307 1 . MET 282 282 52307 1 . ALA 283 283 52307 1 . THR 284 284 52307 1 . GLN 285 285 52307 1 . ILE 286 286 52307 1 . SER 287 287 52307 1 . SER 288 288 52307 1 . ALA 289 289 52307 1 . MET 290 290 52307 1 . GLU 291 291 52307 1 . TYR 292 292 52307 1 . LEU 293 293 52307 1 . GLU 294 294 52307 1 . LYS 295 295 52307 1 . LYS 296 296 52307 1 . ASN 297 297 52307 1 . PHE 298 298 52307 1 . ILE 299 299 52307 1 . HIS 300 300 52307 1 . ARG 301 301 52307 1 . ASP 302 302 52307 1 . LEU 303 303 52307 1 . ALA 304 304 52307 1 . ALA 305 305 52307 1 . ARG 306 306 52307 1 . ASN 307 307 52307 1 . CYS 308 308 52307 1 . LEU 309 309 52307 1 . VAL 310 310 52307 1 . GLY 311 311 52307 1 . GLU 312 312 52307 1 . ASN 313 313 52307 1 . HIS 314 314 52307 1 . LEU 315 315 52307 1 . VAL 316 316 52307 1 . LYS 317 317 52307 1 . VAL 318 318 52307 1 . ALA 319 319 52307 1 . ASP 320 320 52307 1 . PHE 321 321 52307 1 . GLY 322 322 52307 1 . LEU 323 323 52307 1 . SER 324 324 52307 1 . ARG 325 325 52307 1 . LEU 326 326 52307 1 . MET 327 327 52307 1 . THR 328 328 52307 1 . GLY 329 329 52307 1 . ASP 330 330 52307 1 . THR 331 331 52307 1 . TYR 332 332 52307 1 . THR 333 333 52307 1 . ALA 334 334 52307 1 . HIS 335 335 52307 1 . ALA 336 336 52307 1 . GLY 337 337 52307 1 . ALA 338 338 52307 1 . LYS 339 339 52307 1 . PHE 340 340 52307 1 . PRO 341 341 52307 1 . ILE 342 342 52307 1 . LYS 343 343 52307 1 . TRP 344 344 52307 1 . THR 345 345 52307 1 . ALA 346 346 52307 1 . PRO 347 347 52307 1 . GLU 348 348 52307 1 . SER 349 349 52307 1 . LEU 350 350 52307 1 . ALA 351 351 52307 1 . TYR 352 352 52307 1 . ASN 353 353 52307 1 . LYS 354 354 52307 1 . PHE 355 355 52307 1 . SER 356 356 52307 1 . ILE 357 357 52307 1 . LYS 358 358 52307 1 . SER 359 359 52307 1 . ASP 360 360 52307 1 . VAL 361 361 52307 1 . TRP 362 362 52307 1 . ALA 363 363 52307 1 . PHE 364 364 52307 1 . GLY 365 365 52307 1 . VAL 366 366 52307 1 . LEU 367 367 52307 1 . LEU 368 368 52307 1 . TRP 369 369 52307 1 . GLU 370 370 52307 1 . ILE 371 371 52307 1 . ALA 372 372 52307 1 . THR 373 373 52307 1 . TYR 374 374 52307 1 . GLY 375 375 52307 1 . MET 376 376 52307 1 . SER 377 377 52307 1 . PRO 378 378 52307 1 . TYR 379 379 52307 1 . PRO 380 380 52307 1 . GLY 381 381 52307 1 . ILE 382 382 52307 1 . ASP 383 383 52307 1 . LEU 384 384 52307 1 . SER 385 385 52307 1 . GLN 386 386 52307 1 . VAL 387 387 52307 1 . TYR 388 388 52307 1 . GLU 389 389 52307 1 . LEU 390 390 52307 1 . LEU 391 391 52307 1 . GLU 392 392 52307 1 . LYS 393 393 52307 1 . ASP 394 394 52307 1 . TYR 395 395 52307 1 . ARG 396 396 52307 1 . MET 397 397 52307 1 . GLU 398 398 52307 1 . ARG 399 399 52307 1 . PRO 400 400 52307 1 . GLU 401 401 52307 1 . GLY 402 402 52307 1 . CYS 403 403 52307 1 . PRO 404 404 52307 1 . GLU 405 405 52307 1 . LYS 406 406 52307 1 . VAL 407 407 52307 1 . TYR 408 408 52307 1 . GLU 409 409 52307 1 . LEU 410 410 52307 1 . MET 411 411 52307 1 . ARG 412 412 52307 1 . ALA 413 413 52307 1 . CYS 414 414 52307 1 . TRP 415 415 52307 1 . GLN 416 416 52307 1 . TRP 417 417 52307 1 . ASN 418 418 52307 1 . PRO 419 419 52307 1 . SER 420 420 52307 1 . ASP 421 421 52307 1 . ARG 422 422 52307 1 . PRO 423 423 52307 1 . SER 424 424 52307 1 . PHE 425 425 52307 1 . ALA 426 426 52307 1 . GLU 427 427 52307 1 . ILE 428 428 52307 1 . HIS 429 429 52307 1 . GLN 430 430 52307 1 . ALA 431 431 52307 1 . PHE 432 432 52307 1 . GLU 433 433 52307 1 . THR 434 434 52307 1 . MET 435 435 52307 1 . PHE 436 436 52307 1 . GLN 437 437 52307 1 . GLU 438 438 52307 1 . SER 439 439 52307 1 . SER 440 440 52307 1 . ILE 441 441 52307 1 . SER 442 442 52307 1 . ASP 443 443 52307 1 . GLU 444 444 52307 1 . VAL 445 445 52307 1 . GLU 446 446 52307 1 . LYS 447 447 52307 1 . GLU 448 448 52307 1 . LEU 449 449 52307 1 . GLY 450 450 52307 1 . LYS 451 451 52307 1 . GLN 452 452 52307 1 . GLY 453 453 52307 1 . VAL 454 454 52307 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52307 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1 _Entity.Nonpolymer_comp_label $chem_comp_1 _Entity.Number_of_monomers . _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 . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'allosteric inhibitor of ABL1 tyrosine kinase' 52307 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 52307 _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 . 52307 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 52307 _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)' 52307 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID 52307 _Chem_comp.ID 1 _Chem_comp.Provenance . _Chem_comp.Name GNF-5 _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C20H17F3N4O3 _Chem_comp.Formula_weight 418.37 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; SMILES: C1=CC(=CC(=C1)C(=O)NCCO)C2=CC(=NC=N2)NC3=CC=C(C=C3)OC(F)(F)F CAS No. 778277-15-9 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52307 _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 . . 44 . . uM 2.5 . . . 52307 1 2 D2O [U-2H] . . . . . . 5 . . % . . . . 52307 1 3 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 52307 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52307 1 5 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 52307 1 6 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52307 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . '% w/v' . . . . 52307 1 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 52307 1 9 GNF-5 'natural abundance' . . 2 $entity_2 . . 132 . . uM 7 . . . 52307 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 52307 _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 52307 1 pressure 1 . atm 52307 1 temperature 303 . K 52307 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52307 _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 . 52307 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52307 _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 . 52307 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52307 _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' . 52307 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 52307 _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 52307 _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 . . . . . . . . . . . . . . . . . 52307 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' 258.zip . 'NMR experiment directory' . . 52307 1 1 '2D 1H-15N TROSY' 259.zip . 'NMR experiment directory' . 'The experiments 259 and 258 were recorded identically and need to be added' 52307 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 52307 _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 . . . . . 52307 1 N 15 water protons . . . . ppm 4.76 internal indirect 0.101329118 . . . . . 52307 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 52307 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abl SH3SH2KD in complex with GNF-5' _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' . . . 52307 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 . . 52307 1 2 $software_2 . . 52307 1 3 $software_3 . . 52307 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 5 5 PHE H H 1 9.374 . . 1 . . . . . 85 PHE H . 52307 1 2 . 1 . 1 5 5 PHE N N 15 126.714 . . 1 . . . . . 85 PHE N . 52307 1 3 . 1 . 1 6 6 VAL H H 1 9.473 . . 1 . . . . . 86 VAL H . 52307 1 4 . 1 . 1 6 6 VAL N N 15 117.434 . . 1 . . . . . 86 VAL N . 52307 1 5 . 1 . 1 7 7 ALA H H 1 8.500 . . 1 . . . . . 87 ALA H . 52307 1 6 . 1 . 1 7 7 ALA N N 15 127.415 . . 1 . . . . . 87 ALA N . 52307 1 7 . 1 . 1 8 8 LEU H H 1 9.404 . . 1 . . . . . 88 LEU H . 52307 1 8 . 1 . 1 8 8 LEU N N 15 127.031 . . 1 . . . . . 88 LEU N . 52307 1 9 . 1 . 1 9 9 TYR H H 1 7.111 . . 1 . . . . . 89 TYR H . 52307 1 10 . 1 . 1 9 9 TYR N N 15 113.090 . . 1 . . . . . 89 TYR N . 52307 1 11 . 1 . 1 10 10 ASP H H 1 8.221 . . 1 . . . . . 90 ASP H . 52307 1 12 . 1 . 1 10 10 ASP N N 15 118.101 . . 1 . . . . . 90 ASP N . 52307 1 13 . 1 . 1 11 11 PHE H H 1 8.817 . . 1 . . . . . 91 PHE H . 52307 1 14 . 1 . 1 11 11 PHE N N 15 122.776 . . 1 . . . . . 91 PHE N . 52307 1 15 . 1 . 1 12 12 VAL H H 1 7.831 . . 1 . . . . . 92 VAL H . 52307 1 16 . 1 . 1 12 12 VAL N N 15 129.763 . . 1 . . . . . 92 VAL N . 52307 1 17 . 1 . 1 13 13 ALA H H 1 8.281 . . 1 . . . . . 93 ALA H . 52307 1 18 . 1 . 1 13 13 ALA N N 15 130.208 . . 1 . . . . . 93 ALA N . 52307 1 19 . 1 . 1 14 14 SER H H 1 8.018 . . 1 . . . . . 94 SER H . 52307 1 20 . 1 . 1 14 14 SER N N 15 116.425 . . 1 . . . . . 94 SER N . 52307 1 21 . 1 . 1 18 18 THR H H 1 7.810 . . 1 . . . . . 98 THR H . 52307 1 22 . 1 . 1 18 18 THR N N 15 109.346 . . 1 . . . . . 98 THR N . 52307 1 23 . 1 . 1 20 20 SER H H 1 8.136 . . 1 . . . . . 100 SER H . 52307 1 24 . 1 . 1 20 20 SER N N 15 121.223 . . 1 . . . . . 100 SER N . 52307 1 25 . 1 . 1 21 21 ILE H H 1 9.005 . . 1 . . . . . 101 ILE H . 52307 1 26 . 1 . 1 21 21 ILE N N 15 117.530 . . 1 . . . . . 101 ILE N . 52307 1 27 . 1 . 1 22 22 THR H H 1 9.005 . . 1 . . . . . 102 THR H . 52307 1 28 . 1 . 1 22 22 THR N N 15 119.254 . . 1 . . . . . 102 THR N . 52307 1 29 . 1 . 1 24 24 GLY H H 1 8.894 . . 1 . . . . . 104 GLY H . 52307 1 30 . 1 . 1 24 24 GLY N N 15 114.960 . . 1 . . . . . 104 GLY N . 52307 1 31 . 1 . 1 26 26 LYS H H 1 8.299 . . 1 . . . . . 106 LYS H . 52307 1 32 . 1 . 1 26 26 LYS N N 15 122.283 . . 1 . . . . . 106 LYS N . 52307 1 33 . 1 . 1 27 27 LEU H H 1 9.009 . . 1 . . . . . 107 LEU H . 52307 1 34 . 1 . 1 27 27 LEU N N 15 119.801 . . 1 . . . . . 107 LEU N . 52307 1 35 . 1 . 1 28 28 ARG H H 1 8.318 . . 1 . . . . . 108 ARG H . 52307 1 36 . 1 . 1 28 28 ARG N N 15 120.901 . . 1 . . . . . 108 ARG N . 52307 1 37 . 1 . 1 29 29 VAL H H 1 8.508 . . 1 . . . . . 109 VAL H . 52307 1 38 . 1 . 1 29 29 VAL N N 15 125.115 . . 1 . . . . . 109 VAL N . 52307 1 39 . 1 . 1 30 30 LEU H H 1 9.224 . . 1 . . . . . 110 LEU H . 52307 1 40 . 1 . 1 30 30 LEU N N 15 129.058 . . 1 . . . . . 110 LEU N . 52307 1 41 . 1 . 1 31 31 GLY H H 1 6.943 . . 1 . . . . . 111 GLY H . 52307 1 42 . 1 . 1 31 31 GLY N N 15 106.104 . . 1 . . . . . 111 GLY N . 52307 1 43 . 1 . 1 32 32 TYR H H 1 8.740 . . 1 . . . . . 112 TYR H . 52307 1 44 . 1 . 1 32 32 TYR N N 15 117.511 . . 1 . . . . . 112 TYR N . 52307 1 45 . 1 . 1 33 33 ASN H H 1 8.861 . . 1 . . . . . 113 ASN H . 52307 1 46 . 1 . 1 33 33 ASN N N 15 120.793 . . 1 . . . . . 113 ASN N . 52307 1 47 . 1 . 1 35 35 ASN H H 1 6.296 . . 1 . . . . . 115 ASN H . 52307 1 48 . 1 . 1 35 35 ASN N N 15 113.756 . . 1 . . . . . 115 ASN N . 52307 1 49 . 1 . 1 36 36 GLY H H 1 7.590 . . 1 . . . . . 116 GLY H . 52307 1 50 . 1 . 1 36 36 GLY N N 15 108.172 . . 1 . . . . . 116 GLY N . 52307 1 51 . 1 . 1 37 37 GLU H H 1 8.471 . . 1 . . . . . 117 GLU H . 52307 1 52 . 1 . 1 37 37 GLU N N 15 122.738 . . 1 . . . . . 117 GLU N . 52307 1 53 . 1 . 1 38 38 TRP H H 1 8.439 . . 1 . . . . . 118 TRP H . 52307 1 54 . 1 . 1 38 38 TRP N N 15 119.922 . . 1 . . . . . 118 TRP N . 52307 1 55 . 1 . 1 39 39 CYS H H 1 9.750 . . 1 . . . . . 119 CYS H . 52307 1 56 . 1 . 1 39 39 CYS N N 15 118.320 . . 1 . . . . . 119 CYS N . 52307 1 57 . 1 . 1 40 40 GLU H H 1 8.056 . . 1 . . . . . 120 GLU H . 52307 1 58 . 1 . 1 40 40 GLU N N 15 128.655 . . 1 . . . . . 120 GLU N . 52307 1 59 . 1 . 1 41 41 ALA H H 1 9.024 . . 1 . . . . . 121 ALA H . 52307 1 60 . 1 . 1 41 41 ALA N N 15 130.957 . . 1 . . . . . 121 ALA N . 52307 1 61 . 1 . 1 42 42 GLN H H 1 8.740 . . 1 . . . . . 122 GLN H . 52307 1 62 . 1 . 1 42 42 GLN N N 15 117.511 . . 1 . . . . . 122 GLN N . 52307 1 63 . 1 . 1 43 43 THR H H 1 9.078 . . 1 . . . . . 123 THR H . 52307 1 64 . 1 . 1 43 43 THR N N 15 118.111 . . 1 . . . . . 123 THR N . 52307 1 65 . 1 . 1 45 45 ASN H H 1 8.204 . . 1 . . . . . 125 ASN H . 52307 1 66 . 1 . 1 45 45 ASN N N 15 114.378 . . 1 . . . . . 125 ASN N . 52307 1 67 . 1 . 1 46 46 GLY H H 1 7.469 . . 1 . . . . . 126 GLY H . 52307 1 68 . 1 . 1 46 46 GLY N N 15 108.766 . . 1 . . . . . 126 GLY N . 52307 1 69 . 1 . 1 47 47 GLN H H 1 8.230 . . 1 . . . . . 127 GLN H . 52307 1 70 . 1 . 1 47 47 GLN N N 15 120.128 . . 1 . . . . . 127 GLN N . 52307 1 71 . 1 . 1 48 48 GLY H H 1 8.686 . . 1 . . . . . 128 GLY H . 52307 1 72 . 1 . 1 48 48 GLY N N 15 112.862 . . 1 . . . . . 128 GLY N . 52307 1 73 . 1 . 1 49 49 TRP H H 1 8.908 . . 1 . . . . . 129 TRP H . 52307 1 74 . 1 . 1 49 49 TRP N N 15 121.537 . . 1 . . . . . 129 TRP N . 52307 1 75 . 1 . 1 50 50 VAL H H 1 9.646 . . 1 . . . . . 130 VAL H . 52307 1 76 . 1 . 1 50 50 VAL N N 15 115.721 . . 1 . . . . . 130 VAL N . 52307 1 77 . 1 . 1 52 52 SER H H 1 8.442 . . 1 . . . . . 132 SER H . 52307 1 78 . 1 . 1 52 52 SER N N 15 121.412 . . 1 . . . . . 132 SER N . 52307 1 79 . 1 . 1 53 53 ASN H H 1 8.291 . . 1 . . . . . 133 ASN H . 52307 1 80 . 1 . 1 53 53 ASN N N 15 113.869 . . 1 . . . . . 133 ASN N . 52307 1 81 . 1 . 1 54 54 TYR H H 1 7.849 . . 1 . . . . . 134 TYR H . 52307 1 82 . 1 . 1 54 54 TYR N N 15 119.317 . . 1 . . . . . 134 TYR N . 52307 1 83 . 1 . 1 55 55 ILE H H 1 7.336 . . 1 . . . . . 135 ILE H . 52307 1 84 . 1 . 1 55 55 ILE N N 15 111.966 . . 1 . . . . . 135 ILE N . 52307 1 85 . 1 . 1 56 56 THR H H 1 8.572 . . 1 . . . . . 136 THR H . 52307 1 86 . 1 . 1 56 56 THR N N 15 115.571 . . 1 . . . . . 136 THR N . 52307 1 87 . 1 . 1 66 66 TRP H H 1 6.405 . . 1 . . . . . 146 TRP H . 52307 1 88 . 1 . 1 66 66 TRP N N 15 110.836 . . 1 . . . . . 146 TRP N . 52307 1 89 . 1 . 1 68 68 HIS H H 1 8.787 . . 1 . . . . . 148 HIS H . 52307 1 90 . 1 . 1 68 68 HIS N N 15 127.632 . . 1 . . . . . 148 HIS N . 52307 1 91 . 1 . 1 69 69 GLY H H 1 5.889 . . 1 . . . . . 149 GLY H . 52307 1 92 . 1 . 1 69 69 GLY N N 15 105.864 . . 1 . . . . . 149 GLY N . 52307 1 93 . 1 . 1 71 71 VAL H H 1 8.091 . . 1 . . . . . 151 VAL H . 52307 1 94 . 1 . 1 71 71 VAL N N 15 126.876 . . 1 . . . . . 151 VAL N . 52307 1 95 . 1 . 1 72 72 SER H H 1 8.648 . . 1 . . . . . 152 SER H . 52307 1 96 . 1 . 1 72 72 SER N N 15 123.475 . . 1 . . . . . 152 SER N . 52307 1 97 . 1 . 1 76 76 ALA H H 1 8.584 . . 1 . . . . . 156 ALA H . 52307 1 98 . 1 . 1 76 76 ALA N N 15 121.713 . . 1 . . . . . 156 ALA N . 52307 1 99 . 1 . 1 77 77 GLU H H 1 8.054 . . 1 . . . . . 157 GLU H . 52307 1 100 . 1 . 1 77 77 GLU N N 15 116.219 . . 1 . . . . . 157 GLU N . 52307 1 101 . 1 . 1 79 79 LEU H H 1 8.757 . . 1 . . . . . 159 LEU H . 52307 1 102 . 1 . 1 79 79 LEU N N 15 123.923 . . 1 . . . . . 159 LEU N . 52307 1 103 . 1 . 1 80 80 LEU H H 1 7.541 . . 1 . . . . . 160 LEU H . 52307 1 104 . 1 . 1 80 80 LEU N N 15 116.375 . . 1 . . . . . 160 LEU N . 52307 1 105 . 1 . 1 86 86 GLY H H 1 9.307 . . 1 . . . . . 166 GLY H . 52307 1 106 . 1 . 1 86 86 GLY N N 15 109.429 . . 1 . . . . . 166 GLY N . 52307 1 107 . 1 . 1 88 88 PHE H H 1 8.790 . . 1 . . . . . 168 PHE H . 52307 1 108 . 1 . 1 88 88 PHE N N 15 121.090 . . 1 . . . . . 168 PHE N . 52307 1 109 . 1 . 1 89 89 LEU H H 1 9.060 . . 1 . . . . . 169 LEU H . 52307 1 110 . 1 . 1 89 89 LEU N N 15 114.862 . . 1 . . . . . 169 LEU N . 52307 1 111 . 1 . 1 90 90 VAL H H 1 9.244 . . 1 . . . . . 170 VAL H . 52307 1 112 . 1 . 1 90 90 VAL N N 15 121.370 . . 1 . . . . . 170 VAL N . 52307 1 113 . 1 . 1 91 91 ARG H H 1 9.120 . . 1 . . . . . 171 ARG H . 52307 1 114 . 1 . 1 91 91 ARG N N 15 123.269 . . 1 . . . . . 171 ARG N . 52307 1 115 . 1 . 1 92 92 GLU H H 1 8.144 . . 1 . . . . . 172 GLU H . 52307 1 116 . 1 . 1 92 92 GLU N N 15 121.641 . . 1 . . . . . 172 GLU N . 52307 1 117 . 1 . 1 93 93 SER H H 1 8.065 . . 1 . . . . . 173 SER H . 52307 1 118 . 1 . 1 93 93 SER N N 15 117.481 . . 1 . . . . . 173 SER N . 52307 1 119 . 1 . 1 99 99 GLN H H 1 8.046 . . 1 . . . . . 179 GLN H . 52307 1 120 . 1 . 1 99 99 GLN N N 15 121.781 . . 1 . . . . . 179 GLN N . 52307 1 121 . 1 . 1 100 100 ARG H H 1 9.176 . . 1 . . . . . 180 ARG H . 52307 1 122 . 1 . 1 100 100 ARG N N 15 127.012 . . 1 . . . . . 180 ARG N . 52307 1 123 . 1 . 1 101 101 SER H H 1 9.008 . . 1 . . . . . 181 SER H . 52307 1 124 . 1 . 1 101 101 SER N N 15 115.148 . . 1 . . . . . 181 SER N . 52307 1 125 . 1 . 1 102 102 ILE H H 1 9.526 . . 1 . . . . . 182 ILE H . 52307 1 126 . 1 . 1 102 102 ILE N N 15 123.029 . . 1 . . . . . 182 ILE N . 52307 1 127 . 1 . 1 103 103 SER H H 1 9.078 . . 1 . . . . . 183 SER H . 52307 1 128 . 1 . 1 103 103 SER N N 15 124.505 . . 1 . . . . . 183 SER N . 52307 1 129 . 1 . 1 104 104 LEU H H 1 9.338 . . 1 . . . . . 184 LEU H . 52307 1 130 . 1 . 1 104 104 LEU N N 15 127.279 . . 1 . . . . . 184 LEU N . 52307 1 131 . 1 . 1 106 106 TYR H H 1 9.504 . . 1 . . . . . 186 TYR H . 52307 1 132 . 1 . 1 106 106 TYR N N 15 126.610 . . 1 . . . . . 186 TYR N . 52307 1 133 . 1 . 1 107 107 GLU H H 1 9.328 . . 1 . . . . . 187 GLU H . 52307 1 134 . 1 . 1 107 107 GLU N N 15 129.190 . . 1 . . . . . 187 GLU N . 52307 1 135 . 1 . 1 108 108 GLY H H 1 8.395 . . 1 . . . . . 188 GLY H . 52307 1 136 . 1 . 1 108 108 GLY N N 15 103.225 . . 1 . . . . . 188 GLY N . 52307 1 137 . 1 . 1 109 109 ARG H H 1 7.783 . . 1 . . . . . 189 ARG H . 52307 1 138 . 1 . 1 109 109 ARG N N 15 120.959 . . 1 . . . . . 189 ARG N . 52307 1 139 . 1 . 1 110 110 VAL H H 1 8.282 . . 1 . . . . . 190 VAL H . 52307 1 140 . 1 . 1 110 110 VAL N N 15 121.422 . . 1 . . . . . 190 VAL N . 52307 1 141 . 1 . 1 111 111 TYR H H 1 9.429 . . 1 . . . . . 191 TYR H . 52307 1 142 . 1 . 1 111 111 TYR N N 15 129.412 . . 1 . . . . . 191 TYR N . 52307 1 143 . 1 . 1 112 112 HIS H H 1 8.392 . . 1 . . . . . 192 HIS H . 52307 1 144 . 1 . 1 112 112 HIS N N 15 120.608 . . 1 . . . . . 192 HIS N . 52307 1 145 . 1 . 1 113 113 TYR H H 1 9.668 . . 1 . . . . . 193 TYR H . 52307 1 146 . 1 . 1 113 113 TYR N N 15 122.098 . . 1 . . . . . 193 TYR N . 52307 1 147 . 1 . 1 114 114 ARG H H 1 8.802 . . 1 . . . . . 194 ARG H . 52307 1 148 . 1 . 1 114 114 ARG N N 15 125.645 . . 1 . . . . . 194 ARG N . 52307 1 149 . 1 . 1 115 115 ILE H H 1 8.281 . . 1 . . . . . 195 ILE H . 52307 1 150 . 1 . 1 115 115 ILE N N 15 123.218 . . 1 . . . . . 195 ILE N . 52307 1 151 . 1 . 1 116 116 ASN H H 1 8.760 . . 1 . . . . . 196 ASN H . 52307 1 152 . 1 . 1 116 116 ASN N N 15 128.974 . . 1 . . . . . 196 ASN N . 52307 1 153 . 1 . 1 117 117 THR H H 1 8.310 . . 1 . . . . . 197 THR H . 52307 1 154 . 1 . 1 117 117 THR N N 15 114.520 . . 1 . . . . . 197 THR N . 52307 1 155 . 1 . 1 118 118 ALA H H 1 9.669 . . 1 . . . . . 198 ALA H . 52307 1 156 . 1 . 1 118 118 ALA N N 15 130.108 . . 1 . . . . . 198 ALA N . 52307 1 157 . 1 . 1 120 120 ASP H H 1 7.813 . . 1 . . . . . 200 ASP H . 52307 1 158 . 1 . 1 120 120 ASP N N 15 118.557 . . 1 . . . . . 200 ASP N . 52307 1 159 . 1 . 1 121 121 GLY H H 1 8.133 . . 1 . . . . . 201 GLY H . 52307 1 160 . 1 . 1 121 121 GLY N N 15 108.587 . . 1 . . . . . 201 GLY N . 52307 1 161 . 1 . 1 122 122 LYS H H 1 7.508 . . 1 . . . . . 202 LYS H . 52307 1 162 . 1 . 1 122 122 LYS N N 15 119.701 . . 1 . . . . . 202 LYS N . 52307 1 163 . 1 . 1 123 123 LEU H H 1 9.187 . . 1 . . . . . 203 LEU H . 52307 1 164 . 1 . 1 123 123 LEU N N 15 120.283 . . 1 . . . . . 203 LEU N . 52307 1 165 . 1 . 1 124 124 TYR H H 1 8.696 . . 1 . . . . . 204 TYR H . 52307 1 166 . 1 . 1 124 124 TYR N N 15 114.971 . . 1 . . . . . 204 TYR N . 52307 1 167 . 1 . 1 126 126 SER H H 1 9.242 . . 1 . . . . . 206 SER H . 52307 1 168 . 1 . 1 126 126 SER N N 15 118.189 . . 1 . . . . . 206 SER N . 52307 1 169 . 1 . 1 128 128 GLU H H 1 8.436 . . 1 . . . . . 208 GLU H . 52307 1 170 . 1 . 1 128 128 GLU N N 15 117.193 . . 1 . . . . . 208 GLU N . 52307 1 171 . 1 . 1 129 129 SER H H 1 7.769 . . 1 . . . . . 209 SER H . 52307 1 172 . 1 . 1 129 129 SER N N 15 119.433 . . 1 . . . . . 209 SER N . 52307 1 173 . 1 . 1 131 131 PHE H H 1 9.117 . . 1 . . . . . 211 PHE H . 52307 1 174 . 1 . 1 131 131 PHE N N 15 118.476 . . 1 . . . . . 211 PHE N . 52307 1 175 . 1 . 1 133 133 THR H H 1 7.409 . . 1 . . . . . 213 THR H . 52307 1 176 . 1 . 1 133 133 THR N N 15 105.258 . . 1 . . . . . 213 THR N . 52307 1 177 . 1 . 1 135 135 ALA H H 1 8.888 . . 1 . . . . . 215 ALA H . 52307 1 178 . 1 . 1 135 135 ALA N N 15 120.272 . . 1 . . . . . 215 ALA N . 52307 1 179 . 1 . 1 137 137 LEU H H 1 7.194 . . 1 . . . . . 217 LEU H . 52307 1 180 . 1 . 1 137 137 LEU N N 15 123.866 . . 1 . . . . . 217 LEU N . 52307 1 181 . 1 . 1 138 138 VAL H H 1 8.072 . . 1 . . . . . 218 VAL H . 52307 1 182 . 1 . 1 138 138 VAL N N 15 120.096 . . 1 . . . . . 218 VAL N . 52307 1 183 . 1 . 1 140 140 HIS H H 1 7.904 . . 1 . . . . . 220 HIS H . 52307 1 184 . 1 . 1 140 140 HIS N N 15 121.221 . . 1 . . . . . 220 HIS N . 52307 1 185 . 1 . 1 141 141 HIS H H 1 7.700 . . 1 . . . . . 221 HIS H . 52307 1 186 . 1 . 1 141 141 HIS N N 15 115.980 . . 1 . . . . . 221 HIS N . 52307 1 187 . 1 . 1 142 142 SER H H 1 7.565 . . 1 . . . . . 222 SER H . 52307 1 188 . 1 . 1 142 142 SER N N 15 116.052 . . 1 . . . . . 222 SER N . 52307 1 189 . 1 . 1 144 144 VAL H H 1 7.629 . . 1 . . . . . 224 VAL H . 52307 1 190 . 1 . 1 144 144 VAL N N 15 121.506 . . 1 . . . . . 224 VAL N . 52307 1 191 . 1 . 1 145 145 ALA H H 1 8.252 . . 1 . . . . . 225 ALA H . 52307 1 192 . 1 . 1 145 145 ALA N N 15 128.331 . . 1 . . . . . 225 ALA N . 52307 1 193 . 1 . 1 146 146 ASP H H 1 8.334 . . 1 . . . . . 226 ASP H . 52307 1 194 . 1 . 1 146 146 ASP N N 15 116.914 . . 1 . . . . . 226 ASP N . 52307 1 195 . 1 . 1 147 147 GLY H H 1 8.190 . . 1 . . . . . 227 GLY H . 52307 1 196 . 1 . 1 147 147 GLY N N 15 105.907 . . 1 . . . . . 227 GLY N . 52307 1 197 . 1 . 1 148 148 LEU H H 1 7.247 . . 1 . . . . . 228 LEU H . 52307 1 198 . 1 . 1 148 148 LEU N N 15 120.206 . . 1 . . . . . 228 LEU N . 52307 1 199 . 1 . 1 149 149 ILE H H 1 7.111 . . 1 . . . . . 229 ILE H . 52307 1 200 . 1 . 1 149 149 ILE N N 15 118.816 . . 1 . . . . . 229 ILE N . 52307 1 201 . 1 . 1 150 150 THR H H 1 6.764 . . 1 . . . . . 230 THR H . 52307 1 202 . 1 . 1 150 150 THR N N 15 111.713 . . 1 . . . . . 230 THR N . 52307 1 203 . 1 . 1 151 151 THR H H 1 7.248 . . 1 . . . . . 231 THR H . 52307 1 204 . 1 . 1 151 151 THR N N 15 107.055 . . 1 . . . . . 231 THR N . 52307 1 205 . 1 . 1 152 152 LEU H H 1 7.539 . . 1 . . . . . 232 LEU H . 52307 1 206 . 1 . 1 152 152 LEU N N 15 118.258 . . 1 . . . . . 232 LEU N . 52307 1 207 . 1 . 1 153 153 HIS H H 1 8.354 . . 1 . . . . . 233 HIS H . 52307 1 208 . 1 . 1 153 153 HIS N N 15 123.859 . . 1 . . . . . 233 HIS N . 52307 1 209 . 1 . 1 156 156 ALA H H 1 8.752 . . 1 . . . . . 236 ALA H . 52307 1 210 . 1 . 1 156 156 ALA N N 15 130.405 . . 1 . . . . . 236 ALA N . 52307 1 211 . 1 . 1 175 175 GLU H H 1 7.451 . . 1 . . . . . 255 GLU H . 52307 1 212 . 1 . 1 175 175 GLU N N 15 120.922 . . 1 . . . . . 255 GLU N . 52307 1 213 . 1 . 1 182 182 THR H H 1 9.026 . . 1 . . . . . 262 THR H . 52307 1 214 . 1 . 1 182 182 THR N N 15 124.180 . . 1 . . . . . 262 THR N . 52307 1 215 . 1 . 1 184 184 LYS H H 1 8.933 . . 1 . . . . . 264 LYS H . 52307 1 216 . 1 . 1 184 184 LYS N N 15 125.095 . . 1 . . . . . 264 LYS N . 52307 1 217 . 1 . 1 198 198 GLY H H 1 9.014 . . 1 . . . . . 278 GLY H . 52307 1 218 . 1 . 1 198 198 GLY N N 15 114.826 . . 1 . . . . . 278 GLY N . 52307 1 219 . 1 . 1 200 200 TRP H H 1 9.657 . . 1 . . . . . 280 TRP H . 52307 1 220 . 1 . 1 200 200 TRP N N 15 130.724 . . 1 . . . . . 280 TRP N . 52307 1 221 . 1 . 1 203 203 TYR H H 1 5.919 . . 1 . . . . . 283 TYR H . 52307 1 222 . 1 . 1 203 203 TYR N N 15 112.302 . . 1 . . . . . 283 TYR N . 52307 1 223 . 1 . 1 204 204 SER H H 1 7.779 . . 1 . . . . . 284 SER H . 52307 1 224 . 1 . 1 204 204 SER N N 15 115.427 . . 1 . . . . . 284 SER N . 52307 1 225 . 1 . 1 205 205 LEU H H 1 7.105 . . 1 . . . . . 285 LEU H . 52307 1 226 . 1 . 1 205 205 LEU N N 15 120.190 . . 1 . . . . . 285 LEU N . 52307 1 227 . 1 . 1 206 206 THR H H 1 8.952 . . 1 . . . . . 286 THR H . 52307 1 228 . 1 . 1 206 206 THR N N 15 127.189 . . 1 . . . . . 286 THR N . 52307 1 229 . 1 . 1 207 207 VAL H H 1 8.727 . . 1 . . . . . 287 VAL H . 52307 1 230 . 1 . 1 207 207 VAL N N 15 120.280 . . 1 . . . . . 287 VAL N . 52307 1 231 . 1 . 1 208 208 ALA H H 1 8.569 . . 1 . . . . . 288 ALA H . 52307 1 232 . 1 . 1 208 208 ALA N N 15 123.340 . . 1 . . . . . 288 ALA N . 52307 1 233 . 1 . 1 209 209 VAL H H 1 9.201 . . 1 . . . . . 289 VAL H . 52307 1 234 . 1 . 1 209 209 VAL N N 15 122.356 . . 1 . . . . . 289 VAL N . 52307 1 235 . 1 . 1 224 224 LYS H H 1 8.101 . . 1 . . . . . 304 LYS H . 52307 1 236 . 1 . 1 224 224 LYS N N 15 122.735 . . 1 . . . . . 304 LYS N . 52307 1 237 . 1 . 1 236 236 ASN H H 1 11.113 . . 1 . . . . . 316 ASN H . 52307 1 238 . 1 . 1 236 236 ASN N N 15 115.723 . . 1 . . . . . 316 ASN N . 52307 1 239 . 1 . 1 239 239 GLN H H 1 9.246 . . 1 . . . . . 319 GLN H . 52307 1 240 . 1 . 1 239 239 GLN N N 15 127.759 . . 1 . . . . . 319 GLN N . 52307 1 241 . 1 . 1 254 254 THR H H 1 9.452 . . 1 . . . . . 334 THR H . 52307 1 242 . 1 . 1 254 254 THR N N 15 118.970 . . 1 . . . . . 334 THR N . 52307 1 243 . 1 . 1 256 256 PHE H H 1 8.653 . . 1 . . . . . 336 PHE H . 52307 1 244 . 1 . 1 256 256 PHE N N 15 122.932 . . 1 . . . . . 336 PHE N . 52307 1 245 . 1 . 1 263 263 LEU H H 1 7.190 . . 1 . . . . . 343 LEU H . 52307 1 246 . 1 . 1 263 263 LEU N N 15 120.966 . . 1 . . . . . 343 LEU N . 52307 1 247 . 1 . 1 264 264 ASP H H 1 8.177 . . 1 . . . . . 344 ASP H . 52307 1 248 . 1 . 1 264 264 ASP N N 15 118.472 . . 1 . . . . . 344 ASP N . 52307 1 249 . 1 . 1 267 267 ARG H H 1 7.800 . . 1 . . . . . 347 ARG H . 52307 1 250 . 1 . 1 267 267 ARG N N 15 116.864 . . 1 . . . . . 347 ARG N . 52307 1 251 . 1 . 1 268 268 GLU H H 1 7.387 . . 1 . . . . . 348 GLU H . 52307 1 252 . 1 . 1 268 268 GLU N N 15 115.279 . . 1 . . . . . 348 GLU N . 52307 1 253 . 1 . 1 269 269 CYS H H 1 7.074 . . 1 . . . . . 349 CYS H . 52307 1 254 . 1 . 1 269 269 CYS N N 15 117.204 . . 1 . . . . . 349 CYS N . 52307 1 255 . 1 . 1 270 270 ASN H H 1 8.490 . . 1 . . . . . 350 ASN H . 52307 1 256 . 1 . 1 270 270 ASN N N 15 118.939 . . 1 . . . . . 350 ASN N . 52307 1 257 . 1 . 1 271 271 ARG H H 1 8.801 . . 1 . . . . . 351 ARG H . 52307 1 258 . 1 . 1 271 271 ARG N N 15 128.178 . . 1 . . . . . 351 ARG N . 52307 1 259 . 1 . 1 272 272 GLN H H 1 7.963 . . 1 . . . . . 352 GLN H . 52307 1 260 . 1 . 1 272 272 GLN N N 15 116.166 . . 1 . . . . . 352 GLN N . 52307 1 261 . 1 . 1 273 273 GLU H H 1 7.215 . . 1 . . . . . 353 GLU H . 52307 1 262 . 1 . 1 273 273 GLU N N 15 119.169 . . 1 . . . . . 353 GLU N . 52307 1 263 . 1 . 1 274 274 VAL H H 1 8.398 . . 1 . . . . . 354 VAL H . 52307 1 264 . 1 . 1 274 274 VAL N N 15 123.173 . . 1 . . . . . 354 VAL N . 52307 1 265 . 1 . 1 275 275 ASN H H 1 6.723 . . 1 . . . . . 355 ASN H . 52307 1 266 . 1 . 1 275 275 ASN N N 15 120.515 . . 1 . . . . . 355 ASN N . 52307 1 267 . 1 . 1 276 276 ALA H H 1 9.065 . . 1 . . . . . 356 ALA H . 52307 1 268 . 1 . 1 276 276 ALA N N 15 119.544 . . 1 . . . . . 356 ALA N . 52307 1 269 . 1 . 1 277 277 VAL H H 1 7.332 . . 1 . . . . . 357 VAL H . 52307 1 270 . 1 . 1 277 277 VAL N N 15 115.404 . . 1 . . . . . 357 VAL N . 52307 1 271 . 1 . 1 278 278 VAL H H 1 7.469 . . 1 . . . . . 358 VAL H . 52307 1 272 . 1 . 1 278 278 VAL N N 15 122.661 . . 1 . . . . . 358 VAL N . 52307 1 273 . 1 . 1 279 279 LEU H H 1 8.463 . . 1 . . . . . 359 LEU H . 52307 1 274 . 1 . 1 279 279 LEU N N 15 120.384 . . 1 . . . . . 359 LEU N . 52307 1 275 . 1 . 1 292 292 TYR H H 1 7.332 . . 1 . . . . . 372 TYR H . 52307 1 276 . 1 . 1 292 292 TYR N N 15 122.359 . . 1 . . . . . 372 TYR N . 52307 1 277 . 1 . 1 296 296 LYS H H 1 7.419 . . 1 . . . . . 376 LYS H . 52307 1 278 . 1 . 1 296 296 LYS N N 15 117.796 . . 1 . . . . . 376 LYS N . 52307 1 279 . 1 . 1 302 302 ASP H H 1 10.631 . . 1 . . . . . 382 ASP H . 52307 1 280 . 1 . 1 302 302 ASP N N 15 127.135 . . 1 . . . . . 382 ASP N . 52307 1 281 . 1 . 1 303 303 LEU H H 1 9.491 . . 1 . . . . . 383 LEU H . 52307 1 282 . 1 . 1 303 303 LEU N N 15 126.240 . . 1 . . . . . 383 LEU N . 52307 1 283 . 1 . 1 304 304 ALA H H 1 6.656 . . 1 . . . . . 384 ALA H . 52307 1 284 . 1 . 1 304 304 ALA N N 15 122.093 . . 1 . . . . . 384 ALA N . 52307 1 285 . 1 . 1 305 305 ALA H H 1 10.435 . . 1 . . . . . 385 ALA H . 52307 1 286 . 1 . 1 305 305 ALA N N 15 130.320 . . 1 . . . . . 385 ALA N . 52307 1 287 . 1 . 1 306 306 ARG H H 1 9.479 . . 1 . . . . . 386 ARG H . 52307 1 288 . 1 . 1 306 306 ARG N N 15 114.689 . . 1 . . . . . 386 ARG N . 52307 1 289 . 1 . 1 310 310 VAL H H 1 8.296 . . 1 . . . . . 390 VAL H . 52307 1 290 . 1 . 1 310 310 VAL N N 15 120.898 . . 1 . . . . . 390 VAL N . 52307 1 291 . 1 . 1 311 311 GLY H H 1 9.187 . . 1 . . . . . 391 GLY H . 52307 1 292 . 1 . 1 311 311 GLY N N 15 116.193 . . 1 . . . . . 391 GLY N . 52307 1 293 . 1 . 1 312 312 GLU H H 1 8.498 . . 1 . . . . . 392 GLU H . 52307 1 294 . 1 . 1 312 312 GLU N N 15 119.719 . . 1 . . . . . 392 GLU N . 52307 1 295 . 1 . 1 315 315 LEU H H 1 6.597 . . 1 . . . . . 395 LEU H . 52307 1 296 . 1 . 1 315 315 LEU N N 15 119.924 . . 1 . . . . . 395 LEU N . 52307 1 297 . 1 . 1 316 316 VAL H H 1 8.339 . . 1 . . . . . 396 VAL H . 52307 1 298 . 1 . 1 316 316 VAL N N 15 125.499 . . 1 . . . . . 396 VAL N . 52307 1 299 . 1 . 1 321 321 PHE H H 1 7.880 . . 1 . . . . . 401 PHE H . 52307 1 300 . 1 . 1 321 321 PHE N N 15 123.079 . . 1 . . . . . 401 PHE N . 52307 1 301 . 1 . 1 322 322 GLY H H 1 8.323 . . 1 . . . . . 402 GLY H . 52307 1 302 . 1 . 1 322 322 GLY N N 15 110.915 . . 1 . . . . . 402 GLY N . 52307 1 303 . 1 . 1 337 337 GLY H H 1 8.372 . . 1 . . . . . 417 GLY H . 52307 1 304 . 1 . 1 337 337 GLY N N 15 107.291 . . 1 . . . . . 417 GLY N . 52307 1 305 . 1 . 1 345 345 THR H H 1 7.478 . . 1 . . . . . 425 THR H . 52307 1 306 . 1 . 1 345 345 THR N N 15 117.531 . . 1 . . . . . 425 THR N . 52307 1 307 . 1 . 1 346 346 ALA H H 1 8.382 . . 1 . . . . . 426 ALA H . 52307 1 308 . 1 . 1 346 346 ALA N N 15 130.008 . . 1 . . . . . 426 ALA N . 52307 1 309 . 1 . 1 348 348 GLU H H 1 9.662 . . 1 . . . . . 428 GLU H . 52307 1 310 . 1 . 1 348 348 GLU N N 15 117.589 . . 1 . . . . . 428 GLU N . 52307 1 311 . 1 . 1 349 349 SER H H 1 6.968 . . 1 . . . . . 429 SER H . 52307 1 312 . 1 . 1 349 349 SER N N 15 123.133 . . 1 . . . . . 429 SER N . 52307 1 313 . 1 . 1 350 350 LEU H H 1 7.292 . . 1 . . . . . 430 LEU H . 52307 1 314 . 1 . 1 350 350 LEU N N 15 121.846 . . 1 . . . . . 430 LEU N . 52307 1 315 . 1 . 1 351 351 ALA H H 1 8.037 . . 1 . . . . . 431 ALA H . 52307 1 316 . 1 . 1 351 351 ALA N N 15 117.726 . . 1 . . . . . 431 ALA N . 52307 1 317 . 1 . 1 352 352 TYR H H 1 6.938 . . 1 . . . . . 432 TYR H . 52307 1 318 . 1 . 1 352 352 TYR N N 15 111.816 . . 1 . . . . . 432 TYR N . 52307 1 319 . 1 . 1 354 354 LYS H H 1 6.892 . . 1 . . . . . 434 LYS H . 52307 1 320 . 1 . 1 354 354 LYS N N 15 117.431 . . 1 . . . . . 434 LYS N . 52307 1 321 . 1 . 1 363 363 ALA H H 1 7.968 . . 1 . . . . . 443 ALA H . 52307 1 322 . 1 . 1 363 363 ALA N N 15 122.141 . . 1 . . . . . 443 ALA N . 52307 1 323 . 1 . 1 364 364 PHE H H 1 9.418 . . 1 . . . . . 444 PHE H . 52307 1 324 . 1 . 1 364 364 PHE N N 15 120.724 . . 1 . . . . . 444 PHE N . 52307 1 325 . 1 . 1 375 375 GLY H H 1 9.319 . . 1 . . . . . 455 GLY H . 52307 1 326 . 1 . 1 375 375 GLY N N 15 103.785 . . 1 . . . . . 455 GLY N . 52307 1 327 . 1 . 1 377 377 SER H H 1 8.262 . . 1 . . . . . 457 SER H . 52307 1 328 . 1 . 1 377 377 SER N N 15 117.590 . . 1 . . . . . 457 SER N . 52307 1 329 . 1 . 1 379 379 TYR H H 1 7.087 . . 1 . . . . . 459 TYR H . 52307 1 330 . 1 . 1 379 379 TYR N N 15 115.411 . . 1 . . . . . 459 TYR N . 52307 1 331 . 1 . 1 382 382 ILE H H 1 7.286 . . 1 . . . . . 462 ILE H . 52307 1 332 . 1 . 1 382 382 ILE N N 15 120.042 . . 1 . . . . . 462 ILE N . 52307 1 333 . 1 . 1 383 383 ASP H H 1 8.547 . . 1 . . . . . 463 ASP H . 52307 1 334 . 1 . 1 383 383 ASP N N 15 127.958 . . 1 . . . . . 463 ASP N . 52307 1 335 . 1 . 1 384 384 LEU H H 1 8.536 . . 1 . . . . . 464 LEU H . 52307 1 336 . 1 . 1 384 384 LEU N N 15 126.424 . . 1 . . . . . 464 LEU N . 52307 1 337 . 1 . 1 385 385 SER H H 1 8.464 . . 1 . . . . . 465 SER H . 52307 1 338 . 1 . 1 385 385 SER N N 15 113.166 . . 1 . . . . . 465 SER N . 52307 1 339 . 1 . 1 386 386 GLN H H 1 7.909 . . 1 . . . . . 466 GLN H . 52307 1 340 . 1 . 1 386 386 GLN N N 15 120.317 . . 1 . . . . . 466 GLN N . 52307 1 341 . 1 . 1 387 387 VAL H H 1 6.905 . . 1 . . . . . 467 VAL H . 52307 1 342 . 1 . 1 387 387 VAL N N 15 119.605 . . 1 . . . . . 467 VAL N . 52307 1 343 . 1 . 1 388 388 TYR H H 1 8.675 . . 1 . . . . . 468 TYR H . 52307 1 344 . 1 . 1 388 388 TYR N N 15 120.228 . . 1 . . . . . 468 TYR N . 52307 1 345 . 1 . 1 389 389 GLU H H 1 8.221 . . 1 . . . . . 469 GLU H . 52307 1 346 . 1 . 1 389 389 GLU N N 15 118.101 . . 1 . . . . . 469 GLU N . 52307 1 347 . 1 . 1 391 391 LEU H H 1 8.553 . . 1 . . . . . 471 LEU H . 52307 1 348 . 1 . 1 391 391 LEU N N 15 121.078 . . 1 . . . . . 471 LEU N . 52307 1 349 . 1 . 1 392 392 GLU H H 1 8.602 . . 1 . . . . . 472 GLU H . 52307 1 350 . 1 . 1 392 392 GLU N N 15 123.460 . . 1 . . . . . 472 GLU N . 52307 1 351 . 1 . 1 393 393 LYS H H 1 7.216 . . 1 . . . . . 473 LYS H . 52307 1 352 . 1 . 1 393 393 LYS N N 15 118.715 . . 1 . . . . . 473 LYS N . 52307 1 353 . 1 . 1 394 394 ASP H H 1 7.684 . . 1 . . . . . 474 ASP H . 52307 1 354 . 1 . 1 394 394 ASP N N 15 113.266 . . 1 . . . . . 474 ASP N . 52307 1 355 . 1 . 1 395 395 TYR H H 1 8.101 . . 1 . . . . . 475 TYR H . 52307 1 356 . 1 . 1 395 395 TYR N N 15 121.472 . . 1 . . . . . 475 TYR N . 52307 1 357 . 1 . 1 396 396 ARG H H 1 6.853 . . 1 . . . . . 476 ARG H . 52307 1 358 . 1 . 1 396 396 ARG N N 15 125.943 . . 1 . . . . . 476 ARG N . 52307 1 359 . 1 . 1 397 397 MET H H 1 7.237 . . 1 . . . . . 477 MET H . 52307 1 360 . 1 . 1 397 397 MET N N 15 117.073 . . 1 . . . . . 477 MET N . 52307 1 361 . 1 . 1 398 398 GLU H H 1 8.624 . . 1 . . . . . 478 GLU H . 52307 1 362 . 1 . 1 398 398 GLU N N 15 120.847 . . 1 . . . . . 478 GLU N . 52307 1 363 . 1 . 1 399 399 ARG H H 1 8.305 . . 1 . . . . . 479 ARG H . 52307 1 364 . 1 . 1 399 399 ARG N N 15 125.138 . . 1 . . . . . 479 ARG N . 52307 1 365 . 1 . 1 407 407 VAL H H 1 7.036 . . 1 . . . . . 487 VAL H . 52307 1 366 . 1 . 1 407 407 VAL N N 15 117.128 . . 1 . . . . . 487 VAL N . 52307 1 367 . 1 . 1 408 408 TYR H H 1 7.714 . . 1 . . . . . 488 TYR H . 52307 1 368 . 1 . 1 408 408 TYR N N 15 122.529 . . 1 . . . . . 488 TYR N . 52307 1 369 . 1 . 1 410 410 LEU H H 1 6.891 . . 1 . . . . . 490 LEU H . 52307 1 370 . 1 . 1 410 410 LEU N N 15 121.976 . . 1 . . . . . 490 LEU N . 52307 1 371 . 1 . 1 413 413 ALA H H 1 7.617 . . 1 . . . . . 493 ALA H . 52307 1 372 . 1 . 1 413 413 ALA N N 15 124.886 . . 1 . . . . . 493 ALA N . 52307 1 373 . 1 . 1 416 416 GLN H H 1 6.958 . . 1 . . . . . 496 GLN H . 52307 1 374 . 1 . 1 416 416 GLN N N 15 119.932 . . 1 . . . . . 496 GLN N . 52307 1 375 . 1 . 1 417 417 TRP H H 1 9.520 . . 1 . . . . . 497 TRP H . 52307 1 376 . 1 . 1 417 417 TRP N N 15 125.757 . . 1 . . . . . 497 TRP N . 52307 1 377 . 1 . 1 418 418 ASN H H 1 8.901 . . 1 . . . . . 498 ASN H . 52307 1 378 . 1 . 1 418 418 ASN N N 15 116.897 . . 1 . . . . . 498 ASN N . 52307 1 379 . 1 . 1 420 420 SER H H 1 7.798 . . 1 . . . . . 500 SER H . 52307 1 380 . 1 . 1 420 420 SER N N 15 109.107 . . 1 . . . . . 500 SER N . 52307 1 381 . 1 . 1 421 421 ASP H H 1 7.767 . . 1 . . . . . 501 ASP H . 52307 1 382 . 1 . 1 421 421 ASP N N 15 119.610 . . 1 . . . . . 501 ASP N . 52307 1 383 . 1 . 1 422 422 ARG H H 1 7.284 . . 1 . . . . . 502 ARG H . 52307 1 384 . 1 . 1 422 422 ARG N N 15 120.963 . . 1 . . . . . 502 ARG N . 52307 1 385 . 1 . 1 424 424 SER H H 1 7.918 . . 1 . . . . . 504 SER H . 52307 1 386 . 1 . 1 424 424 SER N N 15 111.050 . . 1 . . . . . 504 SER N . 52307 1 387 . 1 . 1 425 425 PHE H H 1 11.473 . . 1 . . . . . 505 PHE H . 52307 1 388 . 1 . 1 425 425 PHE N N 15 123.520 . . 1 . . . . . 505 PHE N . 52307 1 389 . 1 . 1 426 426 ALA H H 1 8.945 . . 1 . . . . . 506 ALA H . 52307 1 390 . 1 . 1 426 426 ALA N N 15 124.741 . . 1 . . . . . 506 ALA N . 52307 1 391 . 1 . 1 427 427 GLU H H 1 7.830 . . 1 . . . . . 507 GLU H . 52307 1 392 . 1 . 1 427 427 GLU N N 15 119.738 . . 1 . . . . . 507 GLU N . 52307 1 393 . 1 . 1 429 429 HIS H H 1 8.753 . . 1 . . . . . 509 HIS H . 52307 1 394 . 1 . 1 429 429 HIS N N 15 119.189 . . 1 . . . . . 509 HIS N . 52307 1 395 . 1 . 1 430 430 GLN H H 1 7.658 . . 1 . . . . . 510 GLN H . 52307 1 396 . 1 . 1 430 430 GLN N N 15 116.826 . . 1 . . . . . 510 GLN N . 52307 1 397 . 1 . 1 431 431 ALA H H 1 8.305 . . 1 . . . . . 511 ALA H . 52307 1 398 . 1 . 1 431 431 ALA N N 15 124.500 . . 1 . . . . . 511 ALA N . 52307 1 399 . 1 . 1 448 448 GLU H H 1 7.746 . . 1 . . . . . 528 GLU H . 52307 1 400 . 1 . 1 448 448 GLU N N 15 119.462 . . 1 . . . . . 528 GLU N . 52307 1 401 . 1 . 1 449 449 LEU H H 1 8.121 . . 1 . . . . . 529 LEU H . 52307 1 402 . 1 . 1 449 449 LEU N N 15 119.436 . . 1 . . . . . 529 LEU N . 52307 1 403 . 1 . 1 450 450 GLY H H 1 7.807 . . 1 . . . . . 530 GLY H . 52307 1 404 . 1 . 1 450 450 GLY N N 15 106.945 . . 1 . . . . . 530 GLY N . 52307 1 405 . 1 . 1 451 451 LYS H H 1 7.587 . . 1 . . . . . 531 LYS H . 52307 1 406 . 1 . 1 451 451 LYS N N 15 120.712 . . 1 . . . . . 531 LYS N . 52307 1 407 . 1 . 1 454 454 VAL H H 1 7.515 . . 1 . . . . . 534 VAL H . 52307 1 408 . 1 . 1 454 454 VAL N N 15 123.305 . . 1 . . . . . 534 VAL N . 52307 1 stop_ save_