data_26329 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 26329 _Entry.Title ; Backbone assignment of the N terminal SH2 domain of PI3K bound to CD28 derived phosphopeptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-19 _Entry.Accession_date 2022-03-29 _Entry.Last_release_date 2022-03-29 _Entry.Original_release_date 2022-03-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _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 Yuhi Hosoe . . . . 26329 2 Yohei Miyanoiri . . . 0000-0001-6889-5160 26329 3 Suyong Re . . . . 26329 4 Yuya Asahina . . . . 26329 5 Toru Kawakami . . . . 26329 6 Mataka Kuroda . . . . 26329 7 Kenji Mizuguchi . . . . 26329 8 Masayuki Oda . . . . 26329 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26329 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 26329 '15N chemical shifts' 105 26329 '1H chemical shifts' 105 26329 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2023-06-05 . original BMRB . 26329 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26328 'Backbone assignment of the N-terminal SH2 domain of PI3K' 26329 PDB 5gji 'PI3K p85 N-terminal SH2 domain/CD28-derived peptide complex' 26329 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 26329 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36282120 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural dynamics of the N-terminal SH2 domain of PI3K in its free and CD28-bound states ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 290 _Citation.Journal_issue 9 _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 2366 _Citation.Page_last 2378 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yuhi Hosoe Y. . . . 26329 1 2 Yohei Miyanoiri Y. . . . 26329 1 3 Suyong Re S. . . . 26329 1 4 Saki Ochi S. . . . 26329 1 5 Yuya Asahina Y. . . . 26329 1 6 Toru Kawakami T. . . . 26329 1 7 Masataka Kuroda M. . . . 26329 1 8 Kenji Mizuguchi K. . . . 26329 1 9 Masayuki Oda M. . . . 26329 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'conformational change; molecular dynamics; NMR; protein-protein interaction; structural dynamics' 26329 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 26329 _Assembly.ID 1 _Assembly.Name 'N terminal SH2 domain of PI3K bound to CD28 derived phosphopeptide' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange yes _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 nSH2 1 $entity_1 . . yes native yes yes . . . 26329 1 2 'CD28 derived phosphopeptide' 2 $entity_2 . . no native yes yes . . . 26329 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 5gji . . X-ray . . . 26329 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 26329 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N terminal SH2 domain of PI3K' _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 ; SNMSLQNAEWYWGDISREEV NEKLRDTADGTFLVRDASTK MHGDYTLTLRKGGNNKLIKI FHRDGKYGFSDPLTFSSVVE LINHYRNESLAQYNPKLDVK LLYPVSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'phosphoinositide 3-kinase' 26329 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 1 324 SER . 26329 1 2 325 ASN . 26329 1 3 326 MET . 26329 1 4 327 SER . 26329 1 5 328 LEU . 26329 1 6 329 GLN . 26329 1 7 330 ASN . 26329 1 8 331 ALA . 26329 1 9 332 GLU . 26329 1 10 333 TRP . 26329 1 11 334 TYR . 26329 1 12 335 TRP . 26329 1 13 336 GLY . 26329 1 14 337 ASP . 26329 1 15 338 ILE . 26329 1 16 339 SER . 26329 1 17 340 ARG . 26329 1 18 341 GLU . 26329 1 19 342 GLU . 26329 1 20 343 VAL . 26329 1 21 344 ASN . 26329 1 22 345 GLU . 26329 1 23 346 LYS . 26329 1 24 347 LEU . 26329 1 25 348 ARG . 26329 1 26 349 ASP . 26329 1 27 350 THR . 26329 1 28 351 ALA . 26329 1 29 352 ASP . 26329 1 30 353 GLY . 26329 1 31 354 THR . 26329 1 32 355 PHE . 26329 1 33 356 LEU . 26329 1 34 357 VAL . 26329 1 35 358 ARG . 26329 1 36 359 ASP . 26329 1 37 360 ALA . 26329 1 38 361 SER . 26329 1 39 362 THR . 26329 1 40 363 LYS . 26329 1 41 364 MET . 26329 1 42 365 HIS . 26329 1 43 366 GLY . 26329 1 44 367 ASP . 26329 1 45 368 TYR . 26329 1 46 369 THR . 26329 1 47 370 LEU . 26329 1 48 371 THR . 26329 1 49 372 LEU . 26329 1 50 373 ARG . 26329 1 51 374 LYS . 26329 1 52 375 GLY . 26329 1 53 376 GLY . 26329 1 54 377 ASN . 26329 1 55 378 ASN . 26329 1 56 379 LYS . 26329 1 57 380 LEU . 26329 1 58 381 ILE . 26329 1 59 382 LYS . 26329 1 60 383 ILE . 26329 1 61 384 PHE . 26329 1 62 385 HIS . 26329 1 63 386 ARG . 26329 1 64 387 ASP . 26329 1 65 388 GLY . 26329 1 66 389 LYS . 26329 1 67 390 TYR . 26329 1 68 391 GLY . 26329 1 69 392 PHE . 26329 1 70 393 SER . 26329 1 71 394 ASP . 26329 1 72 395 PRO . 26329 1 73 396 LEU . 26329 1 74 397 THR . 26329 1 75 398 PHE . 26329 1 76 399 SER . 26329 1 77 400 SER . 26329 1 78 401 VAL . 26329 1 79 402 VAL . 26329 1 80 403 GLU . 26329 1 81 404 LEU . 26329 1 82 405 ILE . 26329 1 83 406 ASN . 26329 1 84 407 HIS . 26329 1 85 408 TYR . 26329 1 86 409 ARG . 26329 1 87 410 ASN . 26329 1 88 411 GLU . 26329 1 89 412 SER . 26329 1 90 413 LEU . 26329 1 91 414 ALA . 26329 1 92 415 GLN . 26329 1 93 416 TYR . 26329 1 94 417 ASN . 26329 1 95 418 PRO . 26329 1 96 419 LYS . 26329 1 97 420 LEU . 26329 1 98 421 ASP . 26329 1 99 422 VAL . 26329 1 100 423 LYS . 26329 1 101 424 LEU . 26329 1 102 425 LEU . 26329 1 103 426 TYR . 26329 1 104 427 PRO . 26329 1 105 428 VAL . 26329 1 106 429 SER . 26329 1 107 430 LYS . 26329 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 26329 1 . ASN 2 2 26329 1 . MET 3 3 26329 1 . SER 4 4 26329 1 . LEU 5 5 26329 1 . GLN 6 6 26329 1 . ASN 7 7 26329 1 . ALA 8 8 26329 1 . GLU 9 9 26329 1 . TRP 10 10 26329 1 . TYR 11 11 26329 1 . TRP 12 12 26329 1 . GLY 13 13 26329 1 . ASP 14 14 26329 1 . ILE 15 15 26329 1 . SER 16 16 26329 1 . ARG 17 17 26329 1 . GLU 18 18 26329 1 . GLU 19 19 26329 1 . VAL 20 20 26329 1 . ASN 21 21 26329 1 . GLU 22 22 26329 1 . LYS 23 23 26329 1 . LEU 24 24 26329 1 . ARG 25 25 26329 1 . ASP 26 26 26329 1 . THR 27 27 26329 1 . ALA 28 28 26329 1 . ASP 29 29 26329 1 . GLY 30 30 26329 1 . THR 31 31 26329 1 . PHE 32 32 26329 1 . LEU 33 33 26329 1 . VAL 34 34 26329 1 . ARG 35 35 26329 1 . ASP 36 36 26329 1 . ALA 37 37 26329 1 . SER 38 38 26329 1 . THR 39 39 26329 1 . LYS 40 40 26329 1 . MET 41 41 26329 1 . HIS 42 42 26329 1 . GLY 43 43 26329 1 . ASP 44 44 26329 1 . TYR 45 45 26329 1 . THR 46 46 26329 1 . LEU 47 47 26329 1 . THR 48 48 26329 1 . LEU 49 49 26329 1 . ARG 50 50 26329 1 . LYS 51 51 26329 1 . GLY 52 52 26329 1 . GLY 53 53 26329 1 . ASN 54 54 26329 1 . ASN 55 55 26329 1 . LYS 56 56 26329 1 . LEU 57 57 26329 1 . ILE 58 58 26329 1 . LYS 59 59 26329 1 . ILE 60 60 26329 1 . PHE 61 61 26329 1 . HIS 62 62 26329 1 . ARG 63 63 26329 1 . ASP 64 64 26329 1 . GLY 65 65 26329 1 . LYS 66 66 26329 1 . TYR 67 67 26329 1 . GLY 68 68 26329 1 . PHE 69 69 26329 1 . SER 70 70 26329 1 . ASP 71 71 26329 1 . PRO 72 72 26329 1 . LEU 73 73 26329 1 . THR 74 74 26329 1 . PHE 75 75 26329 1 . SER 76 76 26329 1 . SER 77 77 26329 1 . VAL 78 78 26329 1 . VAL 79 79 26329 1 . GLU 80 80 26329 1 . LEU 81 81 26329 1 . ILE 82 82 26329 1 . ASN 83 83 26329 1 . HIS 84 84 26329 1 . TYR 85 85 26329 1 . ARG 86 86 26329 1 . ASN 87 87 26329 1 . GLU 88 88 26329 1 . SER 89 89 26329 1 . LEU 90 90 26329 1 . ALA 91 91 26329 1 . GLN 92 92 26329 1 . TYR 93 93 26329 1 . ASN 94 94 26329 1 . PRO 95 95 26329 1 . LYS 96 96 26329 1 . LEU 97 97 26329 1 . ASP 98 98 26329 1 . VAL 99 99 26329 1 . LYS 100 100 26329 1 . LEU 101 101 26329 1 . LEU 102 102 26329 1 . TYR 103 103 26329 1 . PRO 104 104 26329 1 . VAL 105 105 26329 1 . SER 106 106 26329 1 . LYS 107 107 26329 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 26329 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'CD28 derived phosphopeptide' _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 ; SDXMNMTPRRPG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1501.584 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'C58 H92 N19 O22 S2 P1' _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 . no UNP P10747 CD28_HUMAN CD28 . . . . . . . . . . 189 200 'phosphorylation at TYR-191' . 26329 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 1 189 SER . 26329 2 2 190 ASP . 26329 2 3 191 PTR . 26329 2 4 192 MET . 26329 2 5 193 ASN . 26329 2 6 194 MET . 26329 2 7 195 THR . 26329 2 8 196 PRO . 26329 2 9 197 ARG . 26329 2 10 198 ARG . 26329 2 11 199 PRO . 26329 2 12 200 GLY . 26329 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 26329 2 . ASP 2 2 26329 2 . PTR 3 3 26329 2 . MET 4 4 26329 2 . ASN 5 5 26329 2 . MET 6 6 26329 2 . THR 7 7 26329 2 . PRO 8 8 26329 2 . ARG 9 9 26329 2 . ARG 10 10 26329 2 . PRO 11 11 26329 2 . GLY 12 12 26329 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 26329 _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 . . . . . . . . . . . . . 26329 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 26329 _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' . . 469008 . . K12 BL21(DE3) . plasmid . . pGEX . . . 26329 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 26329 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _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 Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _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 TYR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 . _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 DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 26329 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 26329 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 26329 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 26329 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 26329 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 26329 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26329 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26329 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 26329 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 26329 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 26329 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 26329 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 26329 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 26329 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 26329 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 26329 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 26329 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 26329 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 26329 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 26329 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 26329 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 26329 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 26329 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 26329 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 26329 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 26329 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 26329 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 26329 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 26329 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 26329 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 26329 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 26329 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 26329 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 26329 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 26329 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 26329 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 26329 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 26329 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 26329 PTR 2 . SING N H N N 2 . 26329 PTR 3 . SING N HN2 N N 3 . 26329 PTR 4 . SING CA C N N 4 . 26329 PTR 5 . SING CA CB N N 5 . 26329 PTR 6 . SING CA HA N N 6 . 26329 PTR 7 . DOUB C O N N 7 . 26329 PTR 8 . SING C OXT N N 8 . 26329 PTR 9 . SING OXT HXT N N 9 . 26329 PTR 10 . SING CB CG N N 10 . 26329 PTR 11 . SING CB HB2 N N 11 . 26329 PTR 12 . SING CB HB3 N N 12 . 26329 PTR 13 . DOUB CG CD1 Y N 13 . 26329 PTR 14 . SING CG CD2 Y N 14 . 26329 PTR 15 . SING CD1 CE1 Y N 15 . 26329 PTR 16 . SING CD1 HD1 N N 16 . 26329 PTR 17 . DOUB CD2 CE2 Y N 17 . 26329 PTR 18 . SING CD2 HD2 N N 18 . 26329 PTR 19 . DOUB CE1 CZ Y N 19 . 26329 PTR 20 . SING CE1 HE1 N N 20 . 26329 PTR 21 . SING CE2 CZ Y N 21 . 26329 PTR 22 . SING CE2 HE2 N N 22 . 26329 PTR 23 . SING CZ OH N N 23 . 26329 PTR 24 . SING OH P N N 24 . 26329 PTR 25 . DOUB P O1P N N 25 . 26329 PTR 26 . SING P O2P N N 26 . 26329 PTR 27 . SING P O3P N N 27 . 26329 PTR 28 . SING O2P HO2P N N 28 . 26329 PTR 29 . SING O3P HO3P N N 29 . 26329 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26329 _Sample.ID 1 _Sample.Name nSH2-CD28 _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM potassium phosphate buffer (pH 6.0), 10% (v/v) D2O and 0.01 % (w/v) sodium 2,2-dimethyl-2-silapentane-5-sulfonate' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'N terminal SH2 domain of PI3K' '[U-99% 13C; U-99% 15N]' 1 $assembly_1 1 $entity_1 . protein . 0.1 0.3 mM . . . . 26329 1 2 'CD28 derived phosphopeptide' 'natural abundance' 1 $assembly_1 2 $entity_2 . protein . 0.2 0.6 mM . . . . 26329 1 3 'potassium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 26329 1 4 'sodium 2,2-dimethyl-2-silapentane-5-sulfonate' 'natural abundance' . . . . . . 0.01 . . '% v/v' . . . . 26329 1 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26329 1 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26329 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 26329 _Sample_condition_list.ID 1 _Sample_condition_list.Name nSH2-CD28 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 10 . mM 26329 1 pH 6.0 . pH 26329 1 pressure 1 . atm 26329 1 temperature 298 . K 26329 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 26329 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 26329 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 26329 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 26329 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 26329 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 26329 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 26329 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker AVANCE III HD 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 26329 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26329 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26329 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26329 1 4 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 26329 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 26329 _Computing_platform.ID 1 _Computing_platform.Name 'Open Science Grid' _Computing_platform.Reference_ID . _Computing_platform.Site 'Osaka Univ.' _Computing_platform.Site_reference_ID . _Computing_platform.Details . 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 26329 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26329 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26329 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26329 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 26329 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of the N terminal SH2 domain of PI3K bound to CD28 derived phosphopeptide' _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 HSQC' . . . 26329 1 2 '3D CBCA(CO)NH' . . . 26329 1 3 '3D HNCO' . . . 26329 1 4 '3D HNCACB' . . . 26329 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 . . 26329 1 2 $software_2 . . 26329 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 1 1 SER CA C 13 58.371 0.091 . 1 . . . . . 324 S CA . 26329 1 2 . 1 . 1 1 1 SER CB C 13 64.003 0.016 . 1 . . . . . 324 S CB . 26329 1 3 . 1 . 1 2 2 ASN H H 1 8.700 0.001 . 1 . . . . . 325 N HN . 26329 1 4 . 1 . 1 2 2 ASN C C 13 175.600 0.013 . 1 . . . . . 325 N C . 26329 1 5 . 1 . 1 2 2 ASN CA C 13 53.497 0.027 . 1 . . . . . 325 N CA . 26329 1 6 . 1 . 1 2 2 ASN CB C 13 38.726 0.027 . 1 . . . . . 325 N CB . 26329 1 7 . 1 . 1 2 2 ASN N N 15 121.268 0.030 . 1 . . . . . 325 N N . 26329 1 8 . 1 . 1 3 3 MET H H 1 8.414 0.003 . 1 . . . . . 326 M HN . 26329 1 9 . 1 . 1 3 3 MET C C 13 176.207 0.011 . 1 . . . . . 326 M C . 26329 1 10 . 1 . 1 3 3 MET CA C 13 55.487 0.064 . 1 . . . . . 326 M CA . 26329 1 11 . 1 . 1 3 3 MET CB C 13 32.371 0.005 . 1 . . . . . 326 M CB . 26329 1 12 . 1 . 1 3 3 MET N N 15 121.361 0.060 . 1 . . . . . 326 M N . 26329 1 13 . 1 . 1 4 4 SER H H 1 8.200 0.002 . 1 . . . . . 327 S HN . 26329 1 14 . 1 . 1 4 4 SER C C 13 175.773 0.038 . 1 . . . . . 327 S C . 26329 1 15 . 1 . 1 4 4 SER CA C 13 58.417 0.087 . 1 . . . . . 327 S CA . 26329 1 16 . 1 . 1 4 4 SER CB C 13 63.787 0.012 . 1 . . . . . 327 S CB . 26329 1 17 . 1 . 1 4 4 SER N N 15 116.472 0.026 . 1 . . . . . 327 S N . 26329 1 18 . 1 . 1 5 5 LEU H H 1 8.319 0.013 . 1 . . . . . 328 L HN . 26329 1 19 . 1 . 1 5 5 LEU C C 13 177.342 0.011 . 1 . . . . . 328 L C . 26329 1 20 . 1 . 1 5 5 LEU CA C 13 56.869 0.084 . 1 . . . . . 328 L CA . 26329 1 21 . 1 . 1 5 5 LEU CB C 13 41.153 0.021 . 1 . . . . . 328 L CB . 26329 1 22 . 1 . 1 5 5 LEU N N 15 126.657 0.037 . 1 . . . . . 328 L N . 26329 1 23 . 1 . 1 6 6 GLN H H 1 7.816 0.008 . 1 . . . . . 329 Q HN . 26329 1 24 . 1 . 1 6 6 GLN C C 13 176.684 0.003 . 1 . . . . . 329 Q C . 26329 1 25 . 1 . 1 6 6 GLN CA C 13 58.366 0.059 . 1 . . . . . 329 Q CA . 26329 1 26 . 1 . 1 6 6 GLN CB C 13 28.157 0.040 . 1 . . . . . 329 Q CB . 26329 1 27 . 1 . 1 6 6 GLN N N 15 114.098 0.026 . 1 . . . . . 329 Q N . 26329 1 28 . 1 . 1 7 7 ASN H H 1 7.381 0.002 . 1 . . . . . 330 N HN . 26329 1 29 . 1 . 1 7 7 ASN C C 13 174.372 0.011 . 1 . . . . . 330 N C . 26329 1 30 . 1 . 1 7 7 ASN CA C 13 52.513 0.154 . 1 . . . . . 330 N CA . 26329 1 31 . 1 . 1 7 7 ASN CB C 13 39.267 0.012 . 1 . . . . . 330 N CB . 26329 1 32 . 1 . 1 7 7 ASN N N 15 113.890 0.037 . 1 . . . . . 330 N N . 26329 1 33 . 1 . 1 8 8 ALA H H 1 7.441 0.002 . 1 . . . . . 331 A HN . 26329 1 34 . 1 . 1 8 8 ALA C C 13 178.891 0.005 . 1 . . . . . 331 A C . 26329 1 35 . 1 . 1 8 8 ALA CA C 13 51.904 0.038 . 1 . . . . . 331 A CA . 26329 1 36 . 1 . 1 8 8 ALA CB C 13 17.408 0.039 . 1 . . . . . 331 A CB . 26329 1 37 . 1 . 1 8 8 ALA N N 15 125.051 0.033 . 1 . . . . . 331 A N . 26329 1 38 . 1 . 1 9 9 GLU H H 1 9.353 0.001 . 1 . . . . . 332 E HN . 26329 1 39 . 1 . 1 9 9 GLU C C 13 174.242 0.010 . 1 . . . . . 332 E C . 26329 1 40 . 1 . 1 9 9 GLU CA C 13 58.850 0.054 . 1 . . . . . 332 E CA . 26329 1 41 . 1 . 1 9 9 GLU CB C 13 28.638 0.032 . 1 . . . . . 332 E CB . 26329 1 42 . 1 . 1 9 9 GLU N N 15 124.480 0.049 . 1 . . . . . 332 E N . 26329 1 43 . 1 . 1 10 10 TRP H H 1 5.826 0.004 . 1 . . . . . 333 W HN . 26329 1 44 . 1 . 1 10 10 TRP HE1 H 1 11.066 0.000 . 1 . . . . . 333 W HE1 . 26329 1 45 . 1 . 1 10 10 TRP C C 13 176.235 0.008 . 1 . . . . . 333 W C . 26329 1 46 . 1 . 1 10 10 TRP CA C 13 52.927 0.057 . 1 . . . . . 333 W CA . 26329 1 47 . 1 . 1 10 10 TRP CB C 13 30.058 0.017 . 1 . . . . . 333 W CB . 26329 1 48 . 1 . 1 10 10 TRP N N 15 109.517 0.034 . 1 . . . . . 333 W N . 26329 1 49 . 1 . 1 10 10 TRP NE1 N 15 132.741 0.000 . 1 . . . . . 333 W NE1 . 26329 1 50 . 1 . 1 11 11 TYR H H 1 7.253 0.004 . 1 . . . . . 334 Y HN . 26329 1 51 . 1 . 1 11 11 TYR C C 13 175.121 0.015 . 1 . . . . . 334 Y C . 26329 1 52 . 1 . 1 11 11 TYR CA C 13 56.113 0.093 . 1 . . . . . 334 Y CA . 26329 1 53 . 1 . 1 11 11 TYR CB C 13 38.367 0.010 . 1 . . . . . 334 Y CB . 26329 1 54 . 1 . 1 11 11 TYR N N 15 122.886 0.046 . 1 . . . . . 334 Y N . 26329 1 55 . 1 . 1 12 12 TRP H H 1 8.847 0.003 . 1 . . . . . 335 W HN . 26329 1 56 . 1 . 1 12 12 TRP HE1 H 1 10.192 0.000 . 1 . . . . . 335 W HE1 . 26329 1 57 . 1 . 1 12 12 TRP C C 13 175.958 0.022 . 1 . . . . . 335 W C . 26329 1 58 . 1 . 1 12 12 TRP CA C 13 57.407 0.066 . 1 . . . . . 335 W CA . 26329 1 59 . 1 . 1 12 12 TRP CB C 13 30.244 0.020 . 1 . . . . . 335 W CB . 26329 1 60 . 1 . 1 12 12 TRP N N 15 127.044 0.064 . 1 . . . . . 335 W N . 26329 1 61 . 1 . 1 12 12 TRP NE1 N 15 129.200 0.000 . 1 . . . . . 335 W NE1 . 26329 1 62 . 1 . 1 13 13 GLY H H 1 5.369 0.004 . 1 . . . . . 336 G HN . 26329 1 63 . 1 . 1 13 13 GLY C C 13 174.421 0.001 . 1 . . . . . 336 G C . 26329 1 64 . 1 . 1 13 13 GLY CA C 13 47.584 0.017 . 1 . . . . . 336 G CA . 26329 1 65 . 1 . 1 13 13 GLY N N 15 105.560 0.035 . 1 . . . . . 336 G N . 26329 1 66 . 1 . 1 14 14 ASP H H 1 8.572 0.004 . 1 . . . . . 337 D HN . 26329 1 67 . 1 . 1 14 14 ASP C C 13 175.600 0.006 . 1 . . . . . 337 D C . 26329 1 68 . 1 . 1 14 14 ASP CA C 13 53.743 0.019 . 1 . . . . . 337 D CA . 26329 1 69 . 1 . 1 14 14 ASP CB C 13 39.646 0.020 . 1 . . . . . 337 D CB . 26329 1 70 . 1 . 1 14 14 ASP N N 15 127.077 0.066 . 1 . . . . . 337 D N . 26329 1 71 . 1 . 1 15 15 ILE H H 1 7.208 0.002 . 1 . . . . . 338 I HN . 26329 1 72 . 1 . 1 15 15 ILE C C 13 174.143 0.008 . 1 . . . . . 338 I C . 26329 1 73 . 1 . 1 15 15 ILE CA C 13 60.740 0.030 . 1 . . . . . 338 I CA . 26329 1 74 . 1 . 1 15 15 ILE CB C 13 40.038 0.093 . 1 . . . . . 338 I CB . 26329 1 75 . 1 . 1 15 15 ILE N N 15 117.913 0.051 . 1 . . . . . 338 I N . 26329 1 76 . 1 . 1 16 16 SER H H 1 8.537 0.003 . 1 . . . . . 339 S HN . 26329 1 77 . 1 . 1 16 16 SER C C 13 175.607 0.019 . 1 . . . . . 339 S C . 26329 1 78 . 1 . 1 16 16 SER CA C 13 57.552 0.009 . 1 . . . . . 339 S CA . 26329 1 79 . 1 . 1 16 16 SER CB C 13 66.286 0.068 . 1 . . . . . 339 S CB . 26329 1 80 . 1 . 1 16 16 SER N N 15 119.227 0.048 . 1 . . . . . 339 S N . 26329 1 81 . 1 . 1 17 17 ARG H H 1 9.021 0.002 . 1 . . . . . 340 R HN . 26329 1 82 . 1 . 1 17 17 ARG C C 13 178.766 0.008 . 1 . . . . . 340 R C . 26329 1 83 . 1 . 1 17 17 ARG CA C 13 60.028 0.074 . 1 . . . . . 340 R CA . 26329 1 84 . 1 . 1 17 17 ARG CB C 13 30.349 0.041 . 1 . . . . . 340 R CB . 26329 1 85 . 1 . 1 17 17 ARG N N 15 119.674 0.026 . 1 . . . . . 340 R N . 26329 1 86 . 1 . 1 18 18 GLU H H 1 8.722 0.002 . 1 . . . . . 341 E HN . 26329 1 87 . 1 . 1 18 18 GLU C C 13 179.297 0.013 . 1 . . . . . 341 E C . 26329 1 88 . 1 . 1 18 18 GLU CA C 13 60.470 0.049 . 1 . . . . . 341 E CA . 26329 1 89 . 1 . 1 18 18 GLU CB C 13 28.621 0.015 . 1 . . . . . 341 E CB . 26329 1 90 . 1 . 1 18 18 GLU N N 15 118.721 0.026 . 1 . . . . . 341 E N . 26329 1 91 . 1 . 1 19 19 GLU H H 1 7.834 0.004 . 1 . . . . . 342 E HN . 26329 1 92 . 1 . 1 19 19 GLU C C 13 179.707 0.012 . 1 . . . . . 342 E C . 26329 1 93 . 1 . 1 19 19 GLU CA C 13 59.295 0.058 . 1 . . . . . 342 E CA . 26329 1 94 . 1 . 1 19 19 GLU CB C 13 29.573 0.125 . 1 . . . . . 342 E CB . 26329 1 95 . 1 . 1 19 19 GLU N N 15 121.592 0.026 . 1 . . . . . 342 E N . 26329 1 96 . 1 . 1 20 20 VAL H H 1 8.096 0.003 . 1 . . . . . 343 V HN . 26329 1 97 . 1 . 1 20 20 VAL C C 13 177.227 0.015 . 1 . . . . . 343 V C . 26329 1 98 . 1 . 1 20 20 VAL CA C 13 67.348 0.046 . 1 . . . . . 343 V CA . 26329 1 99 . 1 . 1 20 20 VAL CB C 13 30.861 0.026 . 1 . . . . . 343 V CB . 26329 1 100 . 1 . 1 20 20 VAL N N 15 120.265 0.056 . 1 . . . . . 343 V N . 26329 1 101 . 1 . 1 21 21 ASN H H 1 8.042 0.004 . 1 . . . . . 344 N HN . 26329 1 102 . 1 . 1 21 21 ASN C C 13 178.504 0.011 . 1 . . . . . 344 N C . 26329 1 103 . 1 . 1 21 21 ASN CA C 13 55.740 0.023 . 1 . . . . . 344 N CA . 26329 1 104 . 1 . 1 21 21 ASN CB C 13 37.295 0.038 . 1 . . . . . 344 N CB . 26329 1 105 . 1 . 1 21 21 ASN N N 15 116.865 0.039 . 1 . . . . . 344 N N . 26329 1 106 . 1 . 1 22 22 GLU H H 1 7.506 0.003 . 1 . . . . . 345 E HN . 26329 1 107 . 1 . 1 22 22 GLU C C 13 178.500 0.010 . 1 . . . . . 345 E C . 26329 1 108 . 1 . 1 22 22 GLU CA C 13 58.862 0.045 . 1 . . . . . 345 E CA . 26329 1 109 . 1 . 1 22 22 GLU CB C 13 29.147 0.009 . 1 . . . . . 345 E CB . 26329 1 110 . 1 . 1 22 22 GLU N N 15 119.203 0.022 . 1 . . . . . 345 E N . 26329 1 111 . 1 . 1 23 23 LYS H H 1 7.541 0.004 . 1 . . . . . 346 K HN . 26329 1 112 . 1 . 1 23 23 LYS C C 13 177.445 0.009 . 1 . . . . . 346 K C . 26329 1 113 . 1 . 1 23 23 LYS CA C 13 58.148 0.105 . 1 . . . . . 346 K CA . 26329 1 114 . 1 . 1 23 23 LYS CB C 13 32.280 0.057 . 1 . . . . . 346 K CB . 26329 1 115 . 1 . 1 23 23 LYS N N 15 117.918 0.026 . 1 . . . . . 346 K N . 26329 1 116 . 1 . 1 24 24 LEU H H 1 7.446 0.004 . 1 . . . . . 347 L HN . 26329 1 117 . 1 . 1 24 24 LEU C C 13 178.095 0.025 . 1 . . . . . 347 L C . 26329 1 118 . 1 . 1 24 24 LEU CA C 13 54.364 0.058 . 1 . . . . . 347 L CA . 26329 1 119 . 1 . 1 24 24 LEU CB C 13 42.014 0.083 . 1 . . . . . 347 L CB . 26329 1 120 . 1 . 1 24 24 LEU N N 15 114.990 0.028 . 1 . . . . . 347 L N . 26329 1 121 . 1 . 1 25 25 ARG H H 1 7.141 0.002 . 1 . . . . . 348 R HN . 26329 1 122 . 1 . 1 25 25 ARG C C 13 176.203 0.007 . 1 . . . . . 348 R C . 26329 1 123 . 1 . 1 25 25 ARG CA C 13 58.694 0.029 . 1 . . . . . 348 R CA . 26329 1 124 . 1 . 1 25 25 ARG CB C 13 29.975 0.018 . 1 . . . . . 348 R CB . 26329 1 125 . 1 . 1 25 25 ARG N N 15 124.353 0.049 . 1 . . . . . 348 R N . 26329 1 126 . 1 . 1 26 26 ASP H H 1 8.046 0.003 . 1 . . . . . 349 D HN . 26329 1 127 . 1 . 1 26 26 ASP C C 13 175.456 0.011 . 1 . . . . . 349 D C . 26329 1 128 . 1 . 1 26 26 ASP CA C 13 56.384 0.100 . 1 . . . . . 349 D CA . 26329 1 129 . 1 . 1 26 26 ASP CB C 13 39.378 0.012 . 1 . . . . . 349 D CB . 26329 1 130 . 1 . 1 26 26 ASP N N 15 119.282 0.046 . 1 . . . . . 349 D N . 26329 1 131 . 1 . 1 27 27 THR H H 1 7.413 0.002 . 1 . . . . . 350 T HN . 26329 1 132 . 1 . 1 27 27 THR C C 13 176.206 0.005 . 1 . . . . . 350 T C . 26329 1 133 . 1 . 1 27 27 THR CA C 13 61.657 0.069 . 1 . . . . . 350 T CA . 26329 1 134 . 1 . 1 27 27 THR CB C 13 72.039 0.106 . 1 . . . . . 350 T CB . 26329 1 135 . 1 . 1 27 27 THR N N 15 108.114 0.040 . 1 . . . . . 350 T N . 26329 1 136 . 1 . 1 28 28 ALA H H 1 8.299 0.002 . 1 . . . . . 351 A HN . 26329 1 137 . 1 . 1 28 28 ALA C C 13 178.806 0.014 . 1 . . . . . 351 A C . 26329 1 138 . 1 . 1 28 28 ALA CA C 13 51.578 0.033 . 1 . . . . . 351 A CA . 26329 1 139 . 1 . 1 28 28 ALA CB C 13 20.262 0.026 . 1 . . . . . 351 A CB . 26329 1 140 . 1 . 1 28 28 ALA N N 15 122.180 0.045 . 1 . . . . . 351 A N . 26329 1 141 . 1 . 1 29 29 ASP H H 1 9.052 0.002 . 1 . . . . . 352 D HN . 26329 1 142 . 1 . 1 29 29 ASP C C 13 177.280 0.013 . 1 . . . . . 352 D C . 26329 1 143 . 1 . 1 29 29 ASP CA C 13 55.520 0.032 . 1 . . . . . 352 D CA . 26329 1 144 . 1 . 1 29 29 ASP CB C 13 40.093 0.023 . 1 . . . . . 352 D CB . 26329 1 145 . 1 . 1 29 29 ASP N N 15 122.700 0.043 . 1 . . . . . 352 D N . 26329 1 146 . 1 . 1 30 30 GLY H H 1 9.250 0.002 . 1 . . . . . 353 G HN . 26329 1 147 . 1 . 1 30 30 GLY C C 13 175.096 0.010 . 1 . . . . . 353 G C . 26329 1 148 . 1 . 1 30 30 GLY CA C 13 45.159 0.049 . 1 . . . . . 353 G CA . 26329 1 149 . 1 . 1 30 30 GLY N N 15 107.621 0.044 . 1 . . . . . 353 G N . 26329 1 150 . 1 . 1 31 31 THR H H 1 8.083 0.003 . 1 . . . . . 354 T HN . 26329 1 151 . 1 . 1 31 31 THR C C 13 174.315 0.012 . 1 . . . . . 354 T C . 26329 1 152 . 1 . 1 31 31 THR CA C 13 63.638 0.071 . 1 . . . . . 354 T CA . 26329 1 153 . 1 . 1 31 31 THR CB C 13 68.552 0.076 . 1 . . . . . 354 T CB . 26329 1 154 . 1 . 1 31 31 THR N N 15 122.160 0.041 . 1 . . . . . 354 T N . 26329 1 155 . 1 . 1 32 32 PHE H H 1 8.546 0.002 . 1 . . . . . 355 F HN . 26329 1 156 . 1 . 1 32 32 PHE C C 13 171.550 0.005 . 1 . . . . . 355 F C . 26329 1 157 . 1 . 1 32 32 PHE CA C 13 56.294 0.128 . 1 . . . . . 355 F CA . 26329 1 158 . 1 . 1 32 32 PHE CB C 13 44.005 0.014 . 1 . . . . . 355 F CB . 26329 1 159 . 1 . 1 32 32 PHE N N 15 122.325 0.050 . 1 . . . . . 355 F N . 26329 1 160 . 1 . 1 33 33 LEU H H 1 8.573 0.004 . 1 . . . . . 356 L HN . 26329 1 161 . 1 . 1 33 33 LEU C C 13 175.336 0.010 . 1 . . . . . 356 L C . 26329 1 162 . 1 . 1 33 33 LEU CA C 13 55.528 0.020 . 1 . . . . . 356 L CA . 26329 1 163 . 1 . 1 33 33 LEU CB C 13 44.445 0.052 . 1 . . . . . 356 L CB . 26329 1 164 . 1 . 1 33 33 LEU N N 15 112.852 0.008 . 1 . . . . . 356 L N . 26329 1 165 . 1 . 1 34 34 VAL H H 1 9.617 0.004 . 1 . . . . . 357 V HN . 26329 1 166 . 1 . 1 34 34 VAL C C 13 172.904 0.005 . 1 . . . . . 357 V C . 26329 1 167 . 1 . 1 34 34 VAL CA C 13 61.708 0.080 . 1 . . . . . 357 V CA . 26329 1 168 . 1 . 1 34 34 VAL CB C 13 35.095 0.089 . 1 . . . . . 357 V CB . 26329 1 169 . 1 . 1 34 34 VAL N N 15 122.019 0.031 . 1 . . . . . 357 V N . 26329 1 170 . 1 . 1 35 35 ARG H H 1 9.172 0.010 . 1 . . . . . 358 R HN . 26329 1 171 . 1 . 1 35 35 ARG C C 13 174.657 0.021 . 1 . . . . . 358 R C . 26329 1 172 . 1 . 1 35 35 ARG CA C 13 53.150 0.033 . 1 . . . . . 358 R CA . 26329 1 173 . 1 . 1 35 35 ARG CB C 13 34.405 0.066 . 1 . . . . . 358 R CB . 26329 1 174 . 1 . 1 35 35 ARG N N 15 123.644 0.046 . 1 . . . . . 358 R N . 26329 1 175 . 1 . 1 36 36 ASP H H 1 8.978 0.003 . 1 . . . . . 359 D HN . 26329 1 176 . 1 . 1 36 36 ASP C C 13 176.668 0.006 . 1 . . . . . 359 D C . 26329 1 177 . 1 . 1 36 36 ASP CA C 13 55.972 0.051 . 1 . . . . . 359 D CA . 26329 1 178 . 1 . 1 36 36 ASP CB C 13 40.190 0.009 . 1 . . . . . 359 D CB . 26329 1 179 . 1 . 1 36 36 ASP N N 15 123.468 0.028 . 1 . . . . . 359 D N . 26329 1 180 . 1 . 1 37 37 ALA H H 1 7.594 0.036 . 1 . . . . . 360 A HN . 26329 1 181 . 1 . 1 37 37 ALA C C 13 179.667 0.015 . 1 . . . . . 360 A C . 26329 1 182 . 1 . 1 37 37 ALA CA C 13 51.394 0.046 . 1 . . . . . 360 A CA . 26329 1 183 . 1 . 1 37 37 ALA CB C 13 22.071 0.008 . 1 . . . . . 360 A CB . 26329 1 184 . 1 . 1 37 37 ALA N N 15 123.464 0.048 . 1 . . . . . 360 A N . 26329 1 185 . 1 . 1 38 38 SER H H 1 10.796 0.017 . 1 . . . . . 361 S HN . 26329 1 186 . 1 . 1 38 38 SER C C 13 176.662 0.000 . 1 . . . . . 361 S C . 26329 1 187 . 1 . 1 38 38 SER CA C 13 61.723 0.034 . 1 . . . . . 361 S CA . 26329 1 188 . 1 . 1 38 38 SER N N 15 120.572 0.070 . 1 . . . . . 361 S N . 26329 1 189 . 1 . 1 39 39 THR H H 1 6.923 0.008 . 1 . . . . . 362 T HN . 26329 1 190 . 1 . 1 39 39 THR C C 13 175.511 0.020 . 1 . . . . . 362 T C . 26329 1 191 . 1 . 1 39 39 THR CA C 13 61.289 0.022 . 1 . . . . . 362 T CA . 26329 1 192 . 1 . 1 39 39 THR CB C 13 67.201 0.083 . 1 . . . . . 362 T CB . 26329 1 193 . 1 . 1 39 39 THR N N 15 110.327 0.060 . 1 . . . . . 362 T N . 26329 1 194 . 1 . 1 40 40 LYS H H 1 7.647 0.023 . 1 . . . . . 363 K HN . 26329 1 195 . 1 . 1 40 40 LYS C C 13 177.887 0.021 . 1 . . . . . 363 K C . 26329 1 196 . 1 . 1 40 40 LYS CA C 13 58.223 0.101 . 1 . . . . . 363 K CA . 26329 1 197 . 1 . 1 40 40 LYS CB C 13 31.181 0.052 . 1 . . . . . 363 K CB . 26329 1 198 . 1 . 1 40 40 LYS N N 15 119.924 0.219 . 1 . . . . . 363 K N . 26329 1 199 . 1 . 1 41 41 MET H H 1 8.407 0.020 . 1 . . . . . 364 M HN . 26329 1 200 . 1 . 1 41 41 MET C C 13 176.766 0.016 . 1 . . . . . 364 M C . 26329 1 201 . 1 . 1 41 41 MET CA C 13 56.871 0.078 . 1 . . . . . 364 M CA . 26329 1 202 . 1 . 1 41 41 MET CB C 13 31.410 0.010 . 1 . . . . . 364 M CB . 26329 1 203 . 1 . 1 41 41 MET N N 15 119.922 0.062 . 1 . . . . . 364 M N . 26329 1 204 . 1 . 1 42 42 HIS H H 1 8.329 0.035 . 1 . . . . . 365 H HN . 26329 1 205 . 1 . 1 42 42 HIS C C 13 175.821 0.015 . 1 . . . . . 365 H C . 26329 1 206 . 1 . 1 42 42 HIS CA C 13 56.253 0.072 . 1 . . . . . 365 H CA . 26329 1 207 . 1 . 1 42 42 HIS CB C 13 29.445 0.066 . 1 . . . . . 365 H CB . 26329 1 208 . 1 . 1 42 42 HIS N N 15 119.605 0.127 . 1 . . . . . 365 H N . 26329 1 209 . 1 . 1 43 43 GLY H H 1 8.292 0.024 . 1 . . . . . 366 G HN . 26329 1 210 . 1 . 1 43 43 GLY C C 13 172.232 0.013 . 1 . . . . . 366 G C . 26329 1 211 . 1 . 1 43 43 GLY CA C 13 45.406 0.103 . 1 . . . . . 366 G CA . 26329 1 212 . 1 . 1 43 43 GLY N N 15 110.051 0.187 . 1 . . . . . 366 G N . 26329 1 213 . 1 . 1 44 44 ASP H H 1 6.797 0.044 . 1 . . . . . 367 D HN . 26329 1 214 . 1 . 1 44 44 ASP C C 13 175.317 0.016 . 1 . . . . . 367 D C . 26329 1 215 . 1 . 1 44 44 ASP CA C 13 53.561 0.099 . 1 . . . . . 367 D CA . 26329 1 216 . 1 . 1 44 44 ASP CB C 13 41.674 0.030 . 1 . . . . . 367 D CB . 26329 1 217 . 1 . 1 44 44 ASP N N 15 117.206 0.061 . 1 . . . . . 367 D N . 26329 1 218 . 1 . 1 45 45 TYR H H 1 8.799 0.023 . 1 . . . . . 368 Y HN . 26329 1 219 . 1 . 1 45 45 TYR C C 13 173.596 0.011 . 1 . . . . . 368 Y C . 26329 1 220 . 1 . 1 45 45 TYR CA C 13 57.727 0.009 . 1 . . . . . 368 Y CA . 26329 1 221 . 1 . 1 45 45 TYR CB C 13 43.207 0.007 . 1 . . . . . 368 Y CB . 26329 1 222 . 1 . 1 45 45 TYR N N 15 118.754 0.172 . 1 . . . . . 368 Y N . 26329 1 223 . 1 . 1 46 46 THR H H 1 9.564 0.006 . 1 . . . . . 369 T HN . 26329 1 224 . 1 . 1 46 46 THR C C 13 173.586 0.001 . 1 . . . . . 369 T C . 26329 1 225 . 1 . 1 46 46 THR CA C 13 62.952 0.030 . 1 . . . . . 369 T CA . 26329 1 226 . 1 . 1 46 46 THR CB C 13 72.312 0.094 . 1 . . . . . 369 T CB . 26329 1 227 . 1 . 1 46 46 THR N N 15 118.029 0.035 . 1 . . . . . 369 T N . 26329 1 228 . 1 . 1 47 47 LEU H H 1 9.637 0.003 . 1 . . . . . 370 L HN . 26329 1 229 . 1 . 1 47 47 LEU C C 13 174.577 0.013 . 1 . . . . . 370 L C . 26329 1 230 . 1 . 1 47 47 LEU CA C 13 54.022 0.037 . 1 . . . . . 370 L CA . 26329 1 231 . 1 . 1 47 47 LEU CB C 13 43.872 0.020 . 1 . . . . . 370 L CB . 26329 1 232 . 1 . 1 47 47 LEU N N 15 132.862 0.081 . 1 . . . . . 370 L N . 26329 1 233 . 1 . 1 48 48 THR H H 1 8.968 0.004 . 1 . . . . . 371 T HN . 26329 1 234 . 1 . 1 48 48 THR C C 13 171.654 0.021 . 1 . . . . . 371 T C . 26329 1 235 . 1 . 1 48 48 THR CA C 13 61.582 0.056 . 1 . . . . . 371 T CA . 26329 1 236 . 1 . 1 48 48 THR CB C 13 69.396 0.014 . 1 . . . . . 371 T CB . 26329 1 237 . 1 . 1 48 48 THR N N 15 122.194 0.027 . 1 . . . . . 371 T N . 26329 1 238 . 1 . 1 49 49 LEU H H 1 9.006 0.005 . 1 . . . . . 372 L HN . 26329 1 239 . 1 . 1 49 49 LEU C C 13 174.028 0.051 . 1 . . . . . 372 L C . 26329 1 240 . 1 . 1 49 49 LEU CA C 13 52.285 0.042 . 1 . . . . . 372 L CA . 26329 1 241 . 1 . 1 49 49 LEU CB C 13 47.943 0.051 . 1 . . . . . 372 L CB . 26329 1 242 . 1 . 1 49 49 LEU N N 15 127.292 0.059 . 1 . . . . . 372 L N . 26329 1 243 . 1 . 1 50 50 ARG H H 1 9.127 0.005 . 1 . . . . . 373 R HN . 26329 1 244 . 1 . 1 50 50 ARG C C 13 175.502 0.007 . 1 . . . . . 373 R C . 26329 1 245 . 1 . 1 50 50 ARG CA C 13 54.138 0.082 . 1 . . . . . 373 R CA . 26329 1 246 . 1 . 1 50 50 ARG CB C 13 33.380 0.064 . 1 . . . . . 373 R CB . 26329 1 247 . 1 . 1 50 50 ARG N N 15 128.027 0.017 . 1 . . . . . 373 R N . 26329 1 248 . 1 . 1 51 51 LYS H H 1 8.982 0.003 . 1 . . . . . 374 K HN . 26329 1 249 . 1 . 1 51 51 LYS C C 13 176.464 0.011 . 1 . . . . . 374 K C . 26329 1 250 . 1 . 1 51 51 LYS CA C 13 55.921 0.042 . 1 . . . . . 374 K CA . 26329 1 251 . 1 . 1 51 51 LYS CB C 13 34.604 0.022 . 1 . . . . . 374 K CB . 26329 1 252 . 1 . 1 51 51 LYS N N 15 126.970 0.053 . 1 . . . . . 374 K N . 26329 1 253 . 1 . 1 52 52 GLY H H 1 10.457 0.002 . 1 . . . . . 375 G HN . 26329 1 254 . 1 . 1 52 52 GLY C C 13 176.383 0.036 . 1 . . . . . 375 G C . 26329 1 255 . 1 . 1 52 52 GLY CA C 13 46.886 0.059 . 1 . . . . . 375 G CA . 26329 1 256 . 1 . 1 52 52 GLY N N 15 120.694 0.040 . 1 . . . . . 375 G N . 26329 1 257 . 1 . 1 53 53 GLY H H 1 8.851 0.003 . 1 . . . . . 376 G HN . 26329 1 258 . 1 . 1 53 53 GLY C C 13 172.304 0.040 . 1 . . . . . 376 G C . 26329 1 259 . 1 . 1 53 53 GLY CA C 13 45.311 0.052 . 1 . . . . . 376 G CA . 26329 1 260 . 1 . 1 53 53 GLY N N 15 105.302 0.046 . 1 . . . . . 376 G N . 26329 1 261 . 1 . 1 54 54 ASN H H 1 7.370 0.004 . 1 . . . . . 377 N HN . 26329 1 262 . 1 . 1 54 54 ASN C C 13 172.179 0.109 . 1 . . . . . 377 N C . 26329 1 263 . 1 . 1 54 54 ASN CA C 13 51.517 0.016 . 1 . . . . . 377 N CA . 26329 1 264 . 1 . 1 54 54 ASN CB C 13 42.838 0.027 . 1 . . . . . 377 N CB . 26329 1 265 . 1 . 1 54 54 ASN N N 15 115.325 0.069 . 1 . . . . . 377 N N . 26329 1 266 . 1 . 1 55 55 ASN H H 1 8.676 0.002 . 1 . . . . . 378 N HN . 26329 1 267 . 1 . 1 55 55 ASN C C 13 174.388 0.015 . 1 . . . . . 378 N C . 26329 1 268 . 1 . 1 55 55 ASN CA C 13 52.197 0.181 . 1 . . . . . 378 N CA . 26329 1 269 . 1 . 1 55 55 ASN CB C 13 37.708 0.020 . 1 . . . . . 378 N CB . 26329 1 270 . 1 . 1 55 55 ASN N N 15 119.414 0.026 . 1 . . . . . 378 N N . 26329 1 271 . 1 . 1 56 56 LYS H H 1 9.480 0.003 . 1 . . . . . 379 K HN . 26329 1 272 . 1 . 1 56 56 LYS C C 13 174.641 0.011 . 1 . . . . . 379 K C . 26329 1 273 . 1 . 1 56 56 LYS CA C 13 53.008 0.028 . 1 . . . . . 379 K CA . 26329 1 274 . 1 . 1 56 56 LYS CB C 13 31.954 0.007 . 1 . . . . . 379 K CB . 26329 1 275 . 1 . 1 56 56 LYS N N 15 124.027 0.020 . 1 . . . . . 379 K N . 26329 1 276 . 1 . 1 57 57 LEU H H 1 8.473 0.002 . 1 . . . . . 380 L HN . 26329 1 277 . 1 . 1 57 57 LEU C C 13 175.182 0.018 . 1 . . . . . 380 L C . 26329 1 278 . 1 . 1 57 57 LEU CA C 13 54.939 0.040 . 1 . . . . . 380 L CA . 26329 1 279 . 1 . 1 57 57 LEU CB C 13 41.948 0.083 . 1 . . . . . 380 L CB . 26329 1 280 . 1 . 1 57 57 LEU N N 15 124.089 0.054 . 1 . . . . . 380 L N . 26329 1 281 . 1 . 1 58 58 ILE H H 1 9.109 0.002 . 1 . . . . . 381 I HN . 26329 1 282 . 1 . 1 58 58 ILE C C 13 174.784 0.035 . 1 . . . . . 381 I C . 26329 1 283 . 1 . 1 58 58 ILE CA C 13 60.170 0.172 . 1 . . . . . 381 I CA . 26329 1 284 . 1 . 1 58 58 ILE CB C 13 42.173 0.000 . 1 . . . . . 381 I CB . 26329 1 285 . 1 . 1 58 58 ILE N N 15 123.214 0.045 . 1 . . . . . 381 I N . 26329 1 286 . 1 . 1 59 59 LYS H H 1 8.735 0.011 . 1 . . . . . 382 K HN . 26329 1 287 . 1 . 1 59 59 LYS C C 13 175.268 0.000 . 1 . . . . . 382 K C . 26329 1 288 . 1 . 1 59 59 LYS CA C 13 57.014 0.042 . 1 . . . . . 382 K CA . 26329 1 289 . 1 . 1 59 59 LYS CB C 13 31.378 0.028 . 1 . . . . . 382 K CB . 26329 1 290 . 1 . 1 59 59 LYS N N 15 129.472 0.053 . 1 . . . . . 382 K N . 26329 1 291 . 1 . 1 60 60 ILE H H 1 8.753 0.038 . 1 . . . . . 383 I HN . 26329 1 292 . 1 . 1 60 60 ILE C C 13 175.200 0.011 . 1 . . . . . 383 I C . 26329 1 293 . 1 . 1 60 60 ILE CA C 13 61.183 0.007 . 1 . . . . . 383 I CA . 26329 1 294 . 1 . 1 60 60 ILE CB C 13 38.081 0.057 . 1 . . . . . 383 I CB . 26329 1 295 . 1 . 1 60 60 ILE N N 15 125.390 0.063 . 1 . . . . . 383 I N . 26329 1 296 . 1 . 1 61 61 PHE H H 1 8.709 0.010 . 1 . . . . . 384 F HN . 26329 1 297 . 1 . 1 61 61 PHE C C 13 174.733 0.000 . 1 . . . . . 384 F C . 26329 1 298 . 1 . 1 61 61 PHE CA C 13 58.877 0.023 . 1 . . . . . 384 F CA . 26329 1 299 . 1 . 1 61 61 PHE CB C 13 41.658 0.053 . 1 . . . . . 384 F CB . 26329 1 300 . 1 . 1 61 61 PHE N N 15 126.645 0.065 . 1 . . . . . 384 F N . 26329 1 301 . 1 . 1 62 62 HIS H H 1 8.262 0.023 . 1 . . . . . 385 H HN . 26329 1 302 . 1 . 1 62 62 HIS C C 13 175.275 0.062 . 1 . . . . . 385 H C . 26329 1 303 . 1 . 1 62 62 HIS CA C 13 53.432 0.090 . 1 . . . . . 385 H CA . 26329 1 304 . 1 . 1 62 62 HIS CB C 13 32.477 0.127 . 1 . . . . . 385 H CB . 26329 1 305 . 1 . 1 62 62 HIS N N 15 117.244 0.069 . 1 . . . . . 385 H N . 26329 1 306 . 1 . 1 63 63 ARG H H 1 8.165 0.011 . 1 . . . . . 386 R HN . 26329 1 307 . 1 . 1 63 63 ARG C C 13 175.556 0.012 . 1 . . . . . 386 R C . 26329 1 308 . 1 . 1 63 63 ARG CA C 13 56.712 0.034 . 1 . . . . . 386 R CA . 26329 1 309 . 1 . 1 63 63 ARG CB C 13 33.455 0.028 . 1 . . . . . 386 R CB . 26329 1 310 . 1 . 1 63 63 ARG N N 15 125.950 0.114 . 1 . . . . . 386 R N . 26329 1 311 . 1 . 1 64 64 ASP H H 1 9.196 0.006 . 1 . . . . . 387 D HN . 26329 1 312 . 1 . 1 64 64 ASP C C 13 175.213 0.011 . 1 . . . . . 387 D C . 26329 1 313 . 1 . 1 64 64 ASP CA C 13 55.321 0.046 . 1 . . . . . 387 D CA . 26329 1 314 . 1 . 1 64 64 ASP CB C 13 39.885 0.015 . 1 . . . . . 387 D CB . 26329 1 315 . 1 . 1 64 64 ASP N N 15 126.202 0.080 . 1 . . . . . 387 D N . 26329 1 316 . 1 . 1 65 65 GLY H H 1 8.526 0.008 . 1 . . . . . 388 G HN . 26329 1 317 . 1 . 1 65 65 GLY C C 13 173.233 0.015 . 1 . . . . . 388 G C . 26329 1 318 . 1 . 1 65 65 GLY CA C 13 45.606 0.046 . 1 . . . . . 388 G CA . 26329 1 319 . 1 . 1 65 65 GLY N N 15 104.740 0.199 . 1 . . . . . 388 G N . 26329 1 320 . 1 . 1 66 66 LYS H H 1 7.469 0.018 . 1 . . . . . 389 K HN . 26329 1 321 . 1 . 1 66 66 LYS C C 13 174.761 0.012 . 1 . . . . . 389 K C . 26329 1 322 . 1 . 1 66 66 LYS CA C 13 53.286 0.017 . 1 . . . . . 389 K CA . 26329 1 323 . 1 . 1 66 66 LYS CB C 13 36.436 0.091 . 1 . . . . . 389 K CB . 26329 1 324 . 1 . 1 66 66 LYS N N 15 118.748 0.029 . 1 . . . . . 389 K N . 26329 1 325 . 1 . 1 67 67 TYR H H 1 9.167 0.019 . 1 . . . . . 390 Y HN . 26329 1 326 . 1 . 1 67 67 TYR C C 13 176.334 0.003 . 1 . . . . . 390 Y C . 26329 1 327 . 1 . 1 67 67 TYR CA C 13 56.351 0.104 . 1 . . . . . 390 Y CA . 26329 1 328 . 1 . 1 67 67 TYR CB C 13 43.321 0.024 . 1 . . . . . 390 Y CB . 26329 1 329 . 1 . 1 67 67 TYR N N 15 115.620 0.073 . 1 . . . . . 390 Y N . 26329 1 330 . 1 . 1 68 68 GLY H H 1 8.269 0.005 . 1 . . . . . 391 G HN . 26329 1 331 . 1 . 1 68 68 GLY C C 13 171.205 0.004 . 1 . . . . . 391 G C . 26329 1 332 . 1 . 1 68 68 GLY CA C 13 45.791 0.045 . 1 . . . . . 391 G CA . 26329 1 333 . 1 . 1 68 68 GLY N N 15 104.031 0.101 . 1 . . . . . 391 G N . 26329 1 334 . 1 . 1 69 69 PHE H H 1 9.512 0.007 . 1 . . . . . 392 F HN . 26329 1 335 . 1 . 1 69 69 PHE C C 13 175.978 0.013 . 1 . . . . . 392 F C . 26329 1 336 . 1 . 1 69 69 PHE CA C 13 56.510 0.119 . 1 . . . . . 392 F CA . 26329 1 337 . 1 . 1 69 69 PHE CB C 13 40.313 0.023 . 1 . . . . . 392 F CB . 26329 1 338 . 1 . 1 69 69 PHE N N 15 117.587 0.027 . 1 . . . . . 392 F N . 26329 1 339 . 1 . 1 70 70 SER H H 1 7.767 0.013 . 1 . . . . . 393 S HN . 26329 1 340 . 1 . 1 70 70 SER C C 13 171.864 0.001 . 1 . . . . . 393 S C . 26329 1 341 . 1 . 1 70 70 SER CA C 13 56.281 0.157 . 1 . . . . . 393 S CA . 26329 1 342 . 1 . 1 70 70 SER CB C 13 64.677 0.000 . 1 . . . . . 393 S CB . 26329 1 343 . 1 . 1 70 70 SER N N 15 109.757 0.045 . 1 . . . . . 393 S N . 26329 1 344 . 1 . 1 71 71 ASP H H 1 8.321 0.011 . 1 . . . . . 394 D HN . 26329 1 345 . 1 . 1 71 71 ASP C C 13 175.056 0.000 . 1 . . . . . 394 D C . 26329 1 346 . 1 . 1 71 71 ASP CA C 13 53.908 0.000 . 1 . . . . . 394 D CA . 26329 1 347 . 1 . 1 71 71 ASP CB C 13 40.806 0.000 . 1 . . . . . 394 D CB . 26329 1 348 . 1 . 1 71 71 ASP N N 15 120.582 0.051 . 1 . . . . . 394 D N . 26329 1 349 . 1 . 1 72 72 PRO C C 13 175.305 0.017 . 1 . . . . . 395 P C . 26329 1 350 . 1 . 1 72 72 PRO CA C 13 61.755 0.102 . 1 . . . . . 395 P CA . 26329 1 351 . 1 . 1 72 72 PRO CB C 13 33.796 0.008 . 1 . . . . . 395 P CB . 26329 1 352 . 1 . 1 73 73 LEU H H 1 8.820 0.019 . 1 . . . . . 396 L HN . 26329 1 353 . 1 . 1 73 73 LEU C C 13 177.733 0.008 . 1 . . . . . 396 L C . 26329 1 354 . 1 . 1 73 73 LEU CA C 13 54.925 0.060 . 1 . . . . . 396 L CA . 26329 1 355 . 1 . 1 73 73 LEU CB C 13 40.148 0.030 . 1 . . . . . 396 L CB . 26329 1 356 . 1 . 1 73 73 LEU N N 15 124.197 0.045 . 1 . . . . . 396 L N . 26329 1 357 . 1 . 1 74 74 THR H H 1 7.963 0.010 . 1 . . . . . 397 T HN . 26329 1 358 . 1 . 1 74 74 THR C C 13 175.008 0.017 . 1 . . . . . 397 T C . 26329 1 359 . 1 . 1 74 74 THR CA C 13 61.888 0.106 . 1 . . . . . 397 T CA . 26329 1 360 . 1 . 1 74 74 THR CB C 13 70.411 0.127 . 1 . . . . . 397 T CB . 26329 1 361 . 1 . 1 74 74 THR N N 15 111.074 0.072 . 1 . . . . . 397 T N . 26329 1 362 . 1 . 1 75 75 PHE H H 1 8.821 0.010 . 1 . . . . . 398 F HN . 26329 1 363 . 1 . 1 75 75 PHE C C 13 177.155 0.008 . 1 . . . . . 398 F C . 26329 1 364 . 1 . 1 75 75 PHE CA C 13 58.856 0.032 . 1 . . . . . 398 F CA . 26329 1 365 . 1 . 1 75 75 PHE CB C 13 40.364 0.007 . 1 . . . . . 398 F CB . 26329 1 366 . 1 . 1 75 75 PHE N N 15 121.762 0.054 . 1 . . . . . 398 F N . 26329 1 367 . 1 . 1 76 76 SER H H 1 9.678 0.007 . 1 . . . . . 399 S HN . 26329 1 368 . 1 . 1 76 76 SER C C 13 173.044 0.015 . 1 . . . . . 399 S C . 26329 1 369 . 1 . 1 76 76 SER CA C 13 60.215 0.162 . 1 . . . . . 399 S CA . 26329 1 370 . 1 . 1 76 76 SER CB C 13 64.022 0.032 . 1 . . . . . 399 S CB . 26329 1 371 . 1 . 1 76 76 SER N N 15 117.631 0.032 . 1 . . . . . 399 S N . 26329 1 372 . 1 . 1 77 77 SER H H 1 7.574 0.003 . 1 . . . . . 400 S HN . 26329 1 373 . 1 . 1 77 77 SER C C 13 173.480 0.017 . 1 . . . . . 400 S C . 26329 1 374 . 1 . 1 77 77 SER CA C 13 57.061 0.024 . 1 . . . . . 400 S CA . 26329 1 375 . 1 . 1 77 77 SER CB C 13 65.457 0.217 . 1 . . . . . 400 S CB . 26329 1 376 . 1 . 1 77 77 SER N N 15 110.401 0.054 . 1 . . . . . 400 S N . 26329 1 377 . 1 . 1 78 78 VAL H H 1 8.142 0.002 . 1 . . . . . 401 V HN . 26329 1 378 . 1 . 1 78 78 VAL C C 13 177.045 0.014 . 1 . . . . . 401 V C . 26329 1 379 . 1 . 1 78 78 VAL CA C 13 66.193 0.122 . 1 . . . . . 401 V CA . 26329 1 380 . 1 . 1 78 78 VAL CB C 13 31.413 0.052 . 1 . . . . . 401 V CB . 26329 1 381 . 1 . 1 78 78 VAL N N 15 121.772 0.089 . 1 . . . . . 401 V N . 26329 1 382 . 1 . 1 79 79 VAL H H 1 7.975 0.010 . 1 . . . . . 402 V HN . 26329 1 383 . 1 . 1 79 79 VAL C C 13 176.877 0.012 . 1 . . . . . 402 V C . 26329 1 384 . 1 . 1 79 79 VAL CA C 13 67.132 0.034 . 1 . . . . . 402 V CA . 26329 1 385 . 1 . 1 79 79 VAL CB C 13 31.985 0.045 . 1 . . . . . 402 V CB . 26329 1 386 . 1 . 1 79 79 VAL N N 15 118.777 0.012 . 1 . . . . . 402 V N . 26329 1 387 . 1 . 1 80 80 GLU H H 1 7.881 0.005 . 1 . . . . . 403 E HN . 26329 1 388 . 1 . 1 80 80 GLU C C 13 178.720 0.014 . 1 . . . . . 403 E C . 26329 1 389 . 1 . 1 80 80 GLU CA C 13 59.675 0.026 . 1 . . . . . 403 E CA . 26329 1 390 . 1 . 1 80 80 GLU CB C 13 30.896 0.021 . 1 . . . . . 403 E CB . 26329 1 391 . 1 . 1 80 80 GLU N N 15 118.514 0.029 . 1 . . . . . 403 E N . 26329 1 392 . 1 . 1 81 81 LEU H H 1 7.070 0.006 . 1 . . . . . 404 L HN . 26329 1 393 . 1 . 1 81 81 LEU C C 13 176.689 0.013 . 1 . . . . . 404 L C . 26329 1 394 . 1 . 1 81 81 LEU CA C 13 58.327 0.045 . 1 . . . . . 404 L CA . 26329 1 395 . 1 . 1 81 81 LEU CB C 13 42.123 0.029 . 1 . . . . . 404 L CB . 26329 1 396 . 1 . 1 81 81 LEU N N 15 121.030 0.078 . 1 . . . . . 404 L N . 26329 1 397 . 1 . 1 82 82 ILE H H 1 8.075 0.003 . 1 . . . . . 405 I HN . 26329 1 398 . 1 . 1 82 82 ILE C C 13 178.347 0.044 . 1 . . . . . 405 I C . 26329 1 399 . 1 . 1 82 82 ILE CA C 13 60.897 0.070 . 1 . . . . . 405 I CA . 26329 1 400 . 1 . 1 82 82 ILE CB C 13 34.683 0.038 . 1 . . . . . 405 I CB . 26329 1 401 . 1 . 1 82 82 ILE N N 15 118.937 0.054 . 1 . . . . . 405 I N . 26329 1 402 . 1 . 1 83 83 ASN H H 1 8.595 0.007 . 1 . . . . . 406 N HN . 26329 1 403 . 1 . 1 83 83 ASN C C 13 178.919 0.027 . 1 . . . . . 406 N C . 26329 1 404 . 1 . 1 83 83 ASN CA C 13 55.507 0.054 . 1 . . . . . 406 N CA . 26329 1 405 . 1 . 1 83 83 ASN CB C 13 37.149 0.068 . 1 . . . . . 406 N CB . 26329 1 406 . 1 . 1 83 83 ASN N N 15 115.663 0.023 . 1 . . . . . 406 N N . 26329 1 407 . 1 . 1 84 84 HIS H H 1 7.968 0.009 . 1 . . . . . 407 H HN . 26329 1 408 . 1 . 1 84 84 HIS C C 13 177.753 0.040 . 1 . . . . . 407 H C . 26329 1 409 . 1 . 1 84 84 HIS CA C 13 59.832 0.046 . 1 . . . . . 407 H CA . 26329 1 410 . 1 . 1 84 84 HIS CB C 13 29.077 0.149 . 1 . . . . . 407 H CB . 26329 1 411 . 1 . 1 84 84 HIS N N 15 119.135 0.034 . 1 . . . . . 407 H N . 26329 1 412 . 1 . 1 85 85 TYR H H 1 7.322 0.007 . 1 . . . . . 408 Y HN . 26329 1 413 . 1 . 1 85 85 TYR C C 13 174.002 0.016 . 1 . . . . . 408 Y C . 26329 1 414 . 1 . 1 85 85 TYR CA C 13 61.257 0.013 . 1 . . . . . 408 Y CA . 26329 1 415 . 1 . 1 85 85 TYR CB C 13 36.930 0.037 . 1 . . . . . 408 Y CB . 26329 1 416 . 1 . 1 85 85 TYR N N 15 114.841 0.052 . 1 . . . . . 408 Y N . 26329 1 417 . 1 . 1 86 86 ARG H H 1 7.365 0.006 . 1 . . . . . 409 R HN . 26329 1 418 . 1 . 1 86 86 ARG C C 13 177.162 0.013 . 1 . . . . . 409 R C . 26329 1 419 . 1 . 1 86 86 ARG CA C 13 57.609 0.015 . 1 . . . . . 409 R CA . 26329 1 420 . 1 . 1 86 86 ARG CB C 13 29.556 0.034 . 1 . . . . . 409 R CB . 26329 1 421 . 1 . 1 86 86 ARG N N 15 117.699 0.020 . 1 . . . . . 409 R N . 26329 1 422 . 1 . 1 87 87 ASN H H 1 7.119 0.003 . 1 . . . . . 410 N HN . 26329 1 423 . 1 . 1 87 87 ASN C C 13 173.826 0.017 . 1 . . . . . 410 N C . 26329 1 424 . 1 . 1 87 87 ASN CA C 13 52.564 0.085 . 1 . . . . . 410 N CA . 26329 1 425 . 1 . 1 87 87 ASN CB C 13 40.912 0.047 . 1 . . . . . 410 N CB . 26329 1 426 . 1 . 1 87 87 ASN N N 15 110.958 0.063 . 1 . . . . . 410 N N . 26329 1 427 . 1 . 1 88 88 GLU H H 1 7.152 0.013 . 1 . . . . . 411 E HN . 26329 1 428 . 1 . 1 88 88 GLU C C 13 173.053 0.023 . 1 . . . . . 411 E C . 26329 1 429 . 1 . 1 88 88 GLU CA C 13 55.286 0.007 . 1 . . . . . 411 E CA . 26329 1 430 . 1 . 1 88 88 GLU CB C 13 32.521 0.025 . 1 . . . . . 411 E CB . 26329 1 431 . 1 . 1 88 88 GLU N N 15 120.612 0.068 . 1 . . . . . 411 E N . 26329 1 432 . 1 . 1 89 89 SER H H 1 8.541 0.007 . 1 . . . . . 412 S HN . 26329 1 433 . 1 . 1 89 89 SER C C 13 176.101 0.002 . 1 . . . . . 412 S C . 26329 1 434 . 1 . 1 89 89 SER CA C 13 57.284 0.143 . 1 . . . . . 412 S CA . 26329 1 435 . 1 . 1 89 89 SER CB C 13 63.747 0.008 . 1 . . . . . 412 S CB . 26329 1 436 . 1 . 1 89 89 SER N N 15 115.770 0.091 . 1 . . . . . 412 S N . 26329 1 437 . 1 . 1 90 90 LEU H H 1 7.950 0.005 . 1 . . . . . 413 L HN . 26329 1 438 . 1 . 1 90 90 LEU C C 13 177.559 0.011 . 1 . . . . . 413 L C . 26329 1 439 . 1 . 1 90 90 LEU CA C 13 57.246 0.027 . 1 . . . . . 413 L CA . 26329 1 440 . 1 . 1 90 90 LEU CB C 13 42.229 0.094 . 1 . . . . . 413 L CB . 26329 1 441 . 1 . 1 90 90 LEU N N 15 124.134 0.057 . 1 . . . . . 413 L N . 26329 1 442 . 1 . 1 91 91 ALA H H 1 8.183 0.005 . 1 . . . . . 414 A HN . 26329 1 443 . 1 . 1 91 91 ALA C C 13 178.734 0.027 . 1 . . . . . 414 A C . 26329 1 444 . 1 . 1 91 91 ALA CA C 13 54.212 0.086 . 1 . . . . . 414 A CA . 26329 1 445 . 1 . 1 91 91 ALA CB C 13 18.143 0.064 . 1 . . . . . 414 A CB . 26329 1 446 . 1 . 1 91 91 ALA N N 15 121.149 0.069 . 1 . . . . . 414 A N . 26329 1 447 . 1 . 1 92 92 GLN H H 1 8.223 0.030 . 1 . . . . . 415 Q HN . 26329 1 448 . 1 . 1 92 92 GLN C C 13 176.973 0.092 . 1 . . . . . 415 Q C . 26329 1 449 . 1 . 1 92 92 GLN CA C 13 57.680 0.040 . 1 . . . . . 415 Q CA . 26329 1 450 . 1 . 1 92 92 GLN CB C 13 28.452 0.015 . 1 . . . . . 415 Q CB . 26329 1 451 . 1 . 1 92 92 GLN N N 15 114.343 0.165 . 1 . . . . . 415 Q N . 26329 1 452 . 1 . 1 93 93 TYR H H 1 7.869 0.008 . 1 . . . . . 416 Y HN . 26329 1 453 . 1 . 1 93 93 TYR C C 13 175.752 0.070 . 1 . . . . . 416 Y C . 26329 1 454 . 1 . 1 93 93 TYR CA C 13 59.664 0.093 . 1 . . . . . 416 Y CA . 26329 1 455 . 1 . 1 93 93 TYR CB C 13 40.609 0.013 . 1 . . . . . 416 Y CB . 26329 1 456 . 1 . 1 93 93 TYR N N 15 115.560 0.060 . 1 . . . . . 416 Y N . 26329 1 457 . 1 . 1 94 94 ASN H H 1 6.954 0.005 . 1 . . . . . 417 N HN . 26329 1 458 . 1 . 1 94 94 ASN C C 13 173.646 0.000 . 1 . . . . . 417 N C . 26329 1 459 . 1 . 1 94 94 ASN CA C 13 51.726 0.000 . 1 . . . . . 417 N CA . 26329 1 460 . 1 . 1 94 94 ASN CB C 13 40.265 0.000 . 1 . . . . . 417 N CB . 26329 1 461 . 1 . 1 94 94 ASN N N 15 114.173 0.032 . 1 . . . . . 417 N N . 26329 1 462 . 1 . 1 95 95 PRO C C 13 177.738 0.012 . 1 . . . . . 418 P C . 26329 1 463 . 1 . 1 95 95 PRO CA C 13 64.485 0.018 . 1 . . . . . 418 P CA . 26329 1 464 . 1 . 1 95 95 PRO CB C 13 32.224 0.001 . 1 . . . . . 418 P CB . 26329 1 465 . 1 . 1 96 96 LYS H H 1 8.368 0.005 . 1 . . . . . 419 K HN . 26329 1 466 . 1 . 1 96 96 LYS C C 13 176.607 0.026 . 1 . . . . . 419 K C . 26329 1 467 . 1 . 1 96 96 LYS CA C 13 56.752 0.116 . 1 . . . . . 419 K CA . 26329 1 468 . 1 . 1 96 96 LYS CB C 13 31.890 0.061 . 1 . . . . . 419 K CB . 26329 1 469 . 1 . 1 96 96 LYS N N 15 115.938 0.033 . 1 . . . . . 419 K N . 26329 1 470 . 1 . 1 97 97 LEU H H 1 8.134 0.003 . 1 . . . . . 420 L HN . 26329 1 471 . 1 . 1 97 97 LEU C C 13 174.437 0.037 . 1 . . . . . 420 L C . 26329 1 472 . 1 . 1 97 97 LEU CA C 13 51.802 0.054 . 1 . . . . . 420 L CA . 26329 1 473 . 1 . 1 97 97 LEU CB C 13 41.613 0.067 . 1 . . . . . 420 L CB . 26329 1 474 . 1 . 1 97 97 LEU N N 15 121.132 0.091 . 1 . . . . . 420 L N . 26329 1 475 . 1 . 1 98 98 ASP H H 1 8.161 0.003 . 1 . . . . . 421 D HN . 26329 1 476 . 1 . 1 98 98 ASP C C 13 174.346 0.007 . 1 . . . . . 421 D C . 26329 1 477 . 1 . 1 98 98 ASP CA C 13 52.759 0.093 . 1 . . . . . 421 D CA . 26329 1 478 . 1 . 1 98 98 ASP CB C 13 37.663 0.029 . 1 . . . . . 421 D CB . 26329 1 479 . 1 . 1 98 98 ASP N N 15 118.313 0.026 . 1 . . . . . 421 D N . 26329 1 480 . 1 . 1 99 99 VAL H H 1 8.277 0.004 . 1 . . . . . 422 V HN . 26329 1 481 . 1 . 1 99 99 VAL C C 13 171.234 0.003 . 1 . . . . . 422 V C . 26329 1 482 . 1 . 1 99 99 VAL CA C 13 59.824 0.056 . 1 . . . . . 422 V CA . 26329 1 483 . 1 . 1 99 99 VAL CB C 13 34.571 0.033 . 1 . . . . . 422 V CB . 26329 1 484 . 1 . 1 99 99 VAL N N 15 123.893 0.038 . 1 . . . . . 422 V N . 26329 1 485 . 1 . 1 100 100 LYS H H 1 7.533 0.007 . 1 . . . . . 423 K HN . 26329 1 486 . 1 . 1 100 100 LYS C C 13 174.655 0.008 . 1 . . . . . 423 K C . 26329 1 487 . 1 . 1 100 100 LYS CA C 13 54.882 0.071 . 1 . . . . . 423 K CA . 26329 1 488 . 1 . 1 100 100 LYS CB C 13 35.229 0.059 . 1 . . . . . 423 K CB . 26329 1 489 . 1 . 1 100 100 LYS N N 15 124.100 0.021 . 1 . . . . . 423 K N . 26329 1 490 . 1 . 1 101 101 LEU H H 1 7.945 0.016 . 1 . . . . . 424 L HN . 26329 1 491 . 1 . 1 101 101 LEU C C 13 175.312 0.002 . 1 . . . . . 424 L C . 26329 1 492 . 1 . 1 101 101 LEU CA C 13 53.065 0.047 . 1 . . . . . 424 L CA . 26329 1 493 . 1 . 1 101 101 LEU CB C 13 37.027 0.021 . 1 . . . . . 424 L CB . 26329 1 494 . 1 . 1 101 101 LEU N N 15 116.231 0.069 . 1 . . . . . 424 L N . 26329 1 495 . 1 . 1 102 102 LEU H H 1 7.744 0.004 . 1 . . . . . 425 L HN . 26329 1 496 . 1 . 1 102 102 LEU C C 13 178.417 0.016 . 1 . . . . . 425 L C . 26329 1 497 . 1 . 1 102 102 LEU CA C 13 57.062 0.041 . 1 . . . . . 425 L CA . 26329 1 498 . 1 . 1 102 102 LEU CB C 13 44.541 0.000 . 1 . . . . . 425 L CB . 26329 1 499 . 1 . 1 102 102 LEU N N 15 124.415 0.044 . 1 . . . . . 425 L N . 26329 1 500 . 1 . 1 103 103 TYR H H 1 7.812 0.002 . 1 . . . . . 426 Y HN . 26329 1 501 . 1 . 1 103 103 TYR C C 13 171.711 0.000 . 1 . . . . . 426 Y C . 26329 1 502 . 1 . 1 103 103 TYR CA C 13 53.096 0.000 . 1 . . . . . 426 Y CA . 26329 1 503 . 1 . 1 103 103 TYR CB C 13 39.577 0.000 . 1 . . . . . 426 Y CB . 26329 1 504 . 1 . 1 103 103 TYR N N 15 116.993 0.031 . 1 . . . . . 426 Y N . 26329 1 505 . 1 . 1 104 104 PRO C C 13 177.948 0.000 . 1 . . . . . 427 P C . 26329 1 506 . 1 . 1 104 104 PRO CA C 13 61.691 0.006 . 1 . . . . . 427 P CA . 26329 1 507 . 1 . 1 104 104 PRO CB C 13 32.716 0.032 . 1 . . . . . 427 P CB . 26329 1 508 . 1 . 1 105 105 VAL H H 1 7.994 0.003 . 1 . . . . . 428 V HN . 26329 1 509 . 1 . 1 105 105 VAL C C 13 175.691 0.009 . 1 . . . . . 428 V C . 26329 1 510 . 1 . 1 105 105 VAL CA C 13 62.911 0.049 . 1 . . . . . 428 V CA . 26329 1 511 . 1 . 1 105 105 VAL CB C 13 30.886 0.038 . 1 . . . . . 428 V CB . 26329 1 512 . 1 . 1 105 105 VAL N N 15 125.571 0.033 . 1 . . . . . 428 V N . 26329 1 513 . 1 . 1 106 106 SER H H 1 8.356 0.005 . 1 . . . . . 429 S HN . 26329 1 514 . 1 . 1 106 106 SER C C 13 174.584 0.006 . 1 . . . . . 429 S C . 26329 1 515 . 1 . 1 106 106 SER CA C 13 58.486 0.075 . 1 . . . . . 429 S CA . 26329 1 516 . 1 . 1 106 106 SER CB C 13 64.628 0.082 . 1 . . . . . 429 S CB . 26329 1 517 . 1 . 1 106 106 SER N N 15 123.613 0.023 . 1 . . . . . 429 S N . 26329 1 518 . 1 . 1 107 107 LYS H H 1 8.152 0.002 . 1 . . . . . 430 K HN . 26329 1 519 . 1 . 1 107 107 LYS CB C 13 32.519 0.000 . 1 . . . . . 430 K CB . 26329 1 520 . 1 . 1 107 107 LYS N N 15 130.802 0.065 . 1 . . . . . 430 K N . 26329 1 stop_ save_