data_27126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27126 _Entry.Title ; SH2B1/JAK2-pep complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-05 _Entry.Accession_date 2017-06-05 _Entry.Last_release_date 2017-06-06 _Entry.Original_release_date 2017-06-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Marissa McKercher . A. . . 27126 2 Xiaoyang Guan . . . . 27126 3 Zhongping Tan . . . . 27126 4 Deborah Wuttke . S. . . 27126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 27126 '15N chemical shifts' 102 27126 '1H chemical shifts' 102 27126 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-17 2017-06-06 update BMRB 'update entry citation' 27126 1 . . 2017-11-16 2017-06-06 original author 'original release' 27126 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27119 'SH2B1 SH2 Domain' 27126 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27126 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29127727 _Citation.Full_citation . _Citation.Title ; Diversity in Peptide Recognition by the SH2 Domain of SH2B1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 86 _Citation.Journal_issue 2 _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 164 _Citation.Page_last 176 _Citation.Year 2018 _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 Marissa McKercher . A. . . 27126 1 2 Xiaoyang Guan . . . . 27126 1 3 Zhongping Tan . . . . 27126 1 4 Deborah Wuttke . S. . . 27126 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27126 _Assembly.ID 1 _Assembly.Name 'SH2B1/JAK2-pep complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'The SH2 domain of SH2B1 bound to a phosphopeptide derived from janus kinase 2' _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 'SH2B1 SH2 Domain' 1 $SH2B1_SH2_Domain A . yes native no no . . . 27126 1 2 'JAK2 peptide' 2 $JAK2_peptide_(FTPD-pYpELLTEN) A . no native no no . . . 27126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SH2B1_SH2_Domain _Entity.Sf_category entity _Entity.Sf_framecode SH2B1_SH2_Domain _Entity.Entry_ID 27126 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SH2B1_SH2_Domain _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 ; GSHMDQPLSGYPWFHGMLSR LKAAQLVLTGGTGSHGVFLV RQSETRRGEYVLTFNFQGKA KHLRLSLNEEGQCRVQHLWF QSIFDMLEHFRVHPIPLESG GSSDVVLVSYVPSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-4 (GSHM) are carried over from the affinity tag after thrombin protease cleavage' _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12812 _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 UNP Q9NRF2-1 . . . . . . . . . . . . . . . . 27126 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 1 515 GLY . 27126 1 2 516 SER . 27126 1 3 517 HIS . 27126 1 4 518 MET . 27126 1 5 519 ASP . 27126 1 6 520 GLN . 27126 1 7 521 PRO . 27126 1 8 522 LEU . 27126 1 9 523 SER . 27126 1 10 524 GLY . 27126 1 11 525 TYR . 27126 1 12 526 PRO . 27126 1 13 527 TRP . 27126 1 14 528 PHE . 27126 1 15 529 HIS . 27126 1 16 530 GLY . 27126 1 17 531 MET . 27126 1 18 532 LEU . 27126 1 19 533 SER . 27126 1 20 534 ARG . 27126 1 21 535 LEU . 27126 1 22 536 LYS . 27126 1 23 537 ALA . 27126 1 24 538 ALA . 27126 1 25 539 GLN . 27126 1 26 540 LEU . 27126 1 27 541 VAL . 27126 1 28 542 LEU . 27126 1 29 543 THR . 27126 1 30 544 GLY . 27126 1 31 545 GLY . 27126 1 32 546 THR . 27126 1 33 547 GLY . 27126 1 34 548 SER . 27126 1 35 549 HIS . 27126 1 36 550 GLY . 27126 1 37 551 VAL . 27126 1 38 552 PHE . 27126 1 39 553 LEU . 27126 1 40 554 VAL . 27126 1 41 555 ARG . 27126 1 42 556 GLN . 27126 1 43 557 SER . 27126 1 44 558 GLU . 27126 1 45 559 THR . 27126 1 46 560 ARG . 27126 1 47 561 ARG . 27126 1 48 562 GLY . 27126 1 49 563 GLU . 27126 1 50 564 TYR . 27126 1 51 565 VAL . 27126 1 52 566 LEU . 27126 1 53 567 THR . 27126 1 54 568 PHE . 27126 1 55 569 ASN . 27126 1 56 570 PHE . 27126 1 57 571 GLN . 27126 1 58 572 GLY . 27126 1 59 573 LYS . 27126 1 60 574 ALA . 27126 1 61 575 LYS . 27126 1 62 576 HIS . 27126 1 63 577 LEU . 27126 1 64 578 ARG . 27126 1 65 579 LEU . 27126 1 66 580 SER . 27126 1 67 581 LEU . 27126 1 68 582 ASN . 27126 1 69 583 GLU . 27126 1 70 584 GLU . 27126 1 71 585 GLY . 27126 1 72 586 GLN . 27126 1 73 587 CYS . 27126 1 74 588 ARG . 27126 1 75 589 VAL . 27126 1 76 590 GLN . 27126 1 77 591 HIS . 27126 1 78 592 LEU . 27126 1 79 593 TRP . 27126 1 80 594 PHE . 27126 1 81 595 GLN . 27126 1 82 596 SER . 27126 1 83 597 ILE . 27126 1 84 598 PHE . 27126 1 85 599 ASP . 27126 1 86 600 MET . 27126 1 87 601 LEU . 27126 1 88 602 GLU . 27126 1 89 603 HIS . 27126 1 90 604 PHE . 27126 1 91 605 ARG . 27126 1 92 606 VAL . 27126 1 93 607 HIS . 27126 1 94 608 PRO . 27126 1 95 609 ILE . 27126 1 96 610 PRO . 27126 1 97 611 LEU . 27126 1 98 612 GLU . 27126 1 99 613 SER . 27126 1 100 614 GLY . 27126 1 101 615 GLY . 27126 1 102 616 SER . 27126 1 103 617 SER . 27126 1 104 618 ASP . 27126 1 105 619 VAL . 27126 1 106 620 VAL . 27126 1 107 621 LEU . 27126 1 108 622 VAL . 27126 1 109 623 SER . 27126 1 110 624 TYR . 27126 1 111 625 VAL . 27126 1 112 626 PRO . 27126 1 113 627 SER . 27126 1 114 628 SER . 27126 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 27126 1 . SER 2 2 27126 1 . HIS 3 3 27126 1 . MET 4 4 27126 1 . ASP 5 5 27126 1 . GLN 6 6 27126 1 . PRO 7 7 27126 1 . LEU 8 8 27126 1 . SER 9 9 27126 1 . GLY 10 10 27126 1 . TYR 11 11 27126 1 . PRO 12 12 27126 1 . TRP 13 13 27126 1 . PHE 14 14 27126 1 . HIS 15 15 27126 1 . GLY 16 16 27126 1 . MET 17 17 27126 1 . LEU 18 18 27126 1 . SER 19 19 27126 1 . ARG 20 20 27126 1 . LEU 21 21 27126 1 . LYS 22 22 27126 1 . ALA 23 23 27126 1 . ALA 24 24 27126 1 . GLN 25 25 27126 1 . LEU 26 26 27126 1 . VAL 27 27 27126 1 . LEU 28 28 27126 1 . THR 29 29 27126 1 . GLY 30 30 27126 1 . GLY 31 31 27126 1 . THR 32 32 27126 1 . GLY 33 33 27126 1 . SER 34 34 27126 1 . HIS 35 35 27126 1 . GLY 36 36 27126 1 . VAL 37 37 27126 1 . PHE 38 38 27126 1 . LEU 39 39 27126 1 . VAL 40 40 27126 1 . ARG 41 41 27126 1 . GLN 42 42 27126 1 . SER 43 43 27126 1 . GLU 44 44 27126 1 . THR 45 45 27126 1 . ARG 46 46 27126 1 . ARG 47 47 27126 1 . GLY 48 48 27126 1 . GLU 49 49 27126 1 . TYR 50 50 27126 1 . VAL 51 51 27126 1 . LEU 52 52 27126 1 . THR 53 53 27126 1 . PHE 54 54 27126 1 . ASN 55 55 27126 1 . PHE 56 56 27126 1 . GLN 57 57 27126 1 . GLY 58 58 27126 1 . LYS 59 59 27126 1 . ALA 60 60 27126 1 . LYS 61 61 27126 1 . HIS 62 62 27126 1 . LEU 63 63 27126 1 . ARG 64 64 27126 1 . LEU 65 65 27126 1 . SER 66 66 27126 1 . LEU 67 67 27126 1 . ASN 68 68 27126 1 . GLU 69 69 27126 1 . GLU 70 70 27126 1 . GLY 71 71 27126 1 . GLN 72 72 27126 1 . CYS 73 73 27126 1 . ARG 74 74 27126 1 . VAL 75 75 27126 1 . GLN 76 76 27126 1 . HIS 77 77 27126 1 . LEU 78 78 27126 1 . TRP 79 79 27126 1 . PHE 80 80 27126 1 . GLN 81 81 27126 1 . SER 82 82 27126 1 . ILE 83 83 27126 1 . PHE 84 84 27126 1 . ASP 85 85 27126 1 . MET 86 86 27126 1 . LEU 87 87 27126 1 . GLU 88 88 27126 1 . HIS 89 89 27126 1 . PHE 90 90 27126 1 . ARG 91 91 27126 1 . VAL 92 92 27126 1 . HIS 93 93 27126 1 . PRO 94 94 27126 1 . ILE 95 95 27126 1 . PRO 96 96 27126 1 . LEU 97 97 27126 1 . GLU 98 98 27126 1 . SER 99 99 27126 1 . GLY 100 100 27126 1 . GLY 101 101 27126 1 . SER 102 102 27126 1 . SER 103 103 27126 1 . ASP 104 104 27126 1 . VAL 105 105 27126 1 . VAL 106 106 27126 1 . LEU 107 107 27126 1 . VAL 108 108 27126 1 . SER 109 109 27126 1 . TYR 110 110 27126 1 . VAL 111 111 27126 1 . PRO 112 112 27126 1 . SER 113 113 27126 1 . SER 114 114 27126 1 stop_ save_ save_JAK2_peptide_(FTPD-pYpELLTEN) _Entity.Sf_category entity _Entity.Sf_framecode JAK2_peptide_(FTPD-pYpELLTEN) _Entity.Entry_ID 27126 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name JAK2_peptide_(FTPD-pYpELLTEN) _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 ; FTPDYELLTEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The tyrosine is phosphorylated' _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 11 _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_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 . PHE . 27126 2 2 . THR . 27126 2 3 . PRO . 27126 2 4 . ASP . 27126 2 5 . TYR . 27126 2 6 . GLU . 27126 2 7 . LEU . 27126 2 8 . LEU . 27126 2 9 . THR . 27126 2 10 . GLU . 27126 2 11 . ASN . 27126 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 . PHE 1 1 27126 2 . THR 2 2 27126 2 . PRO 3 3 27126 2 . ASP 4 4 27126 2 . TYR 5 5 27126 2 . GLU 6 6 27126 2 . LEU 7 7 27126 2 . LEU 8 8 27126 2 . THR 9 9 27126 2 . GLU 10 10 27126 2 . ASN 11 11 27126 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27126 _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 $SH2B1_SH2_Domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27126 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27126 _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 $SH2B1_SH2_Domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21-DE3 . . . . . pET15b . . . 27126 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27126 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'SH2B1 SH2 Domain' '[U-100% 13C; U-100% 15N]' . . 1 $SH2B1_SH2_Domain . . 1 . . mM . . . . 27126 1 2 'JAK2 peptide (FTPD-pYpELLTEN)' 'natural abundance' . . 2 $JAK2_peptide_(FTPD-pYpELLTEN) . . 1.5 . . mM . . . . 27126 1 3 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 27126 1 4 TSP 'natural abundance' . . . . . . 150 . . uM . . . . 27126 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27126 1 6 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 27126 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27126 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 27126 _Sample_condition_list.ID 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 7.4 . pH 27126 1 pressure 1 . atm 27126 1 temperature 298 . K 27126 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 27126 _Software.ID 1 _Software.Type . _Software.Name VNMRJ _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27126 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27126 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27126 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27126 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27126 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27126 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Oxford _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27126 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Oxford INOVA . 600 . . . 27126 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27126 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27126 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27126 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27126 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27126 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27126 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27126 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 52.86 internal direct 0.251449519 . . . . . 27126 1 H 1 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . 27126 1 N 15 water protons . . . . ppm 120.14 internal direct 0.101329112 . . . . . 27126 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27126 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D CBCA(CO)NH' . . . 27126 1 3 '3D HNCACB' . . . 27126 1 4 '3D HNCA' . . . 27126 1 5 '3D HN(CO)CA' . . . 27126 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 4 4 MET H H 1 8.228 . . 1 . . . . . 518 M HN . 27126 1 2 . 1 1 4 4 MET CA C 13 55.414 . . 1 . . . . . 518 M CA . 27126 1 3 . 1 1 4 4 MET N N 15 121.365 . . 1 . . . . . 518 M N . 27126 1 4 . 1 1 5 5 ASP H H 1 8.287 . . 1 . . . . . 519 D HN . 27126 1 5 . 1 1 5 5 ASP CA C 13 55.056 . . 1 . . . . . 519 D CA . 27126 1 6 . 1 1 5 5 ASP N N 15 121.241 . . 1 . . . . . 519 D N . 27126 1 7 . 1 1 6 6 GLN H H 1 8.151 . . 1 . . . . . 520 Q HN . 27126 1 8 . 1 1 6 6 GLN CA C 13 53.559 . . 1 . . . . . 520 Q CA . 27126 1 9 . 1 1 6 6 GLN N N 15 119.357 . . 1 . . . . . 520 Q N . 27126 1 10 . 1 1 8 8 LEU H H 1 8.129 . . 1 . . . . . 522 L HN . 27126 1 11 . 1 1 8 8 LEU CA C 13 54.960 . . 1 . . . . . 522 L CA . 27126 1 12 . 1 1 8 8 LEU N N 15 117.958 . . 1 . . . . . 522 L N . 27126 1 13 . 1 1 9 9 SER H H 1 7.384 . . 1 . . . . . 523 S HN . 27126 1 14 . 1 1 9 9 SER CA C 13 60.340 . . 1 . . . . . 523 S CA . 27126 1 15 . 1 1 9 9 SER N N 15 111.282 . . 1 . . . . . 523 S N . 27126 1 16 . 1 1 10 10 GLY H H 1 8.413 . . 1 . . . . . 524 G HN . 27126 1 17 . 1 1 10 10 GLY CA C 13 44.910 . . 1 . . . . . 524 G CA . 27126 1 18 . 1 1 10 10 GLY N N 15 110.847 . . 1 . . . . . 524 G N . 27126 1 19 . 1 1 11 11 TYR H H 1 7.395 . . 1 . . . . . 525 Y HN . 27126 1 20 . 1 1 11 11 TYR CA C 13 56.381 . . 1 . . . . . 525 Y CA . 27126 1 21 . 1 1 11 11 TYR N N 15 120.188 . . 1 . . . . . 525 Y N . 27126 1 22 . 1 1 13 13 TRP H H 1 5.517 . . 1 . . . . . 527 W HN . 27126 1 23 . 1 1 13 13 TRP CA C 13 52.959 . . 1 . . . . . 527 W CA . 27126 1 24 . 1 1 13 13 TRP N N 15 109.708 . . 1 . . . . . 527 W N . 27126 1 25 . 1 1 14 14 PHE H H 1 7.611 . . 1 . . . . . 528 F HN . 27126 1 26 . 1 1 14 14 PHE CA C 13 57.245 . . 1 . . . . . 528 F CA . 27126 1 27 . 1 1 14 14 PHE N N 15 122.686 . . 1 . . . . . 528 F N . 27126 1 28 . 1 1 15 15 HIS H H 1 8.878 . . 1 . . . . . 529 H HN . 27126 1 29 . 1 1 15 15 HIS CA C 13 56.197 . . 1 . . . . . 529 H CA . 27126 1 30 . 1 1 15 15 HIS N N 15 125.691 . . 1 . . . . . 529 H N . 27126 1 31 . 1 1 17 17 MET H H 1 8.773 . . 1 . . . . . 531 M HN . 27126 1 32 . 1 1 17 17 MET CA C 13 55.438 . . 1 . . . . . 531 M CA . 27126 1 33 . 1 1 17 17 MET N N 15 127.324 . . 1 . . . . . 531 M N . 27126 1 34 . 1 1 18 18 LEU H H 1 7.387 . . 1 . . . . . 532 L HN . 27126 1 35 . 1 1 18 18 LEU CA C 13 54.325 . . 1 . . . . . 532 L CA . 27126 1 36 . 1 1 18 18 LEU N N 15 126.876 . . 1 . . . . . 532 L N . 27126 1 37 . 1 1 19 19 SER H H 1 8.301 . . 1 . . . . . 533 S HN . 27126 1 38 . 1 1 19 19 SER CA C 13 57.760 . . 1 . . . . . 533 S CA . 27126 1 39 . 1 1 19 19 SER N N 15 122.044 . . 1 . . . . . 533 S N . 27126 1 40 . 1 1 20 20 ARG H H 1 8.697 . . 1 . . . . . 534 R HN . 27126 1 41 . 1 1 20 20 ARG CA C 13 60.203 . . 1 . . . . . 534 R CA . 27126 1 42 . 1 1 20 20 ARG N N 15 123.034 . . 1 . . . . . 534 R N . 27126 1 43 . 1 1 21 21 LEU H H 1 8.141 . . 1 . . . . . 535 L HN . 27126 1 44 . 1 1 21 21 LEU CA C 13 57.907 . . 1 . . . . . 535 L CA . 27126 1 45 . 1 1 21 21 LEU N N 15 116.322 . . 1 . . . . . 535 L N . 27126 1 46 . 1 1 22 22 LYS H H 1 7.670 . . 1 . . . . . 536 K HN . 27126 1 47 . 1 1 22 22 LYS CA C 13 58.658 . . 1 . . . . . 536 K CA . 27126 1 48 . 1 1 22 22 LYS N N 15 119.876 . . 1 . . . . . 536 K N . 27126 1 49 . 1 1 23 23 ALA H H 1 8.596 . . 1 . . . . . 537 A HN . 27126 1 50 . 1 1 23 23 ALA CA C 13 55.040 . . 1 . . . . . 537 A CA . 27126 1 51 . 1 1 23 23 ALA N N 15 121.192 . . 1 . . . . . 537 A N . 27126 1 52 . 1 1 24 24 ALA H H 1 8.346 . . 1 . . . . . 538 A HN . 27126 1 53 . 1 1 24 24 ALA CA C 13 54.816 . . 1 . . . . . 538 A CA . 27126 1 54 . 1 1 24 24 ALA N N 15 117.821 . . 1 . . . . . 538 A N . 27126 1 55 . 1 1 25 25 GLN H H 1 7.556 . . 1 . . . . . 539 Q HN . 27126 1 56 . 1 1 25 25 GLN CA C 13 58.987 . . 1 . . . . . 539 Q CA . 27126 1 57 . 1 1 25 25 GLN N N 15 114.343 . . 1 . . . . . 539 Q N . 27126 1 58 . 1 1 26 26 LEU H H 1 7.864 . . 1 . . . . . 540 L HN . 27126 1 59 . 1 1 26 26 LEU CA C 13 57.931 . . 1 . . . . . 540 L CA . 27126 1 60 . 1 1 26 26 LEU N N 15 117.178 . . 1 . . . . . 540 L N . 27126 1 61 . 1 1 27 27 VAL H H 1 7.591 . . 1 . . . . . 541 V HN . 27126 1 62 . 1 1 27 27 VAL CA C 13 63.572 . . 1 . . . . . 541 V CA . 27126 1 63 . 1 1 27 27 VAL N N 15 109.533 . . 1 . . . . . 541 V N . 27126 1 64 . 1 1 28 28 LEU H H 1 7.623 . . 1 . . . . . 542 L HN . 27126 1 65 . 1 1 28 28 LEU CA C 13 55.228 . . 1 . . . . . 542 L CA . 27126 1 66 . 1 1 28 28 LEU N N 15 118.720 . . 1 . . . . . 542 L N . 27126 1 67 . 1 1 29 29 THR H H 1 7.263 . . 1 . . . . . 543 T HN . 27126 1 68 . 1 1 29 29 THR CA C 13 65.723 . . 1 . . . . . 543 T CA . 27126 1 69 . 1 1 29 29 THR N N 15 118.890 . . 1 . . . . . 543 T N . 27126 1 70 . 1 1 31 31 GLY H H 1 8.422 . . 1 . . . . . 545 G HN . 27126 1 71 . 1 1 31 31 GLY CA C 13 46.697 . . 1 . . . . . 545 G CA . 27126 1 72 . 1 1 31 31 GLY N N 15 109.376 . . 1 . . . . . 545 G N . 27126 1 73 . 1 1 33 33 GLY H H 1 8.355 . . 1 . . . . . 547 G HN . 27126 1 74 . 1 1 33 33 GLY CA C 13 46.291 . . 1 . . . . . 547 G CA . 27126 1 75 . 1 1 33 33 GLY N N 15 109.748 . . 1 . . . . . 547 G N . 27126 1 76 . 1 1 34 34 SER H H 1 7.178 . . 1 . . . . . 548 S HN . 27126 1 77 . 1 1 34 34 SER CA C 13 57.206 . . 1 . . . . . 548 S CA . 27126 1 78 . 1 1 34 34 SER N N 15 116.485 . . 1 . . . . . 548 S N . 27126 1 79 . 1 1 35 35 HIS H H 1 6.958 . . 1 . . . . . 549 H HN . 27126 1 80 . 1 1 35 35 HIS CA C 13 58.613 . . 1 . . . . . 549 H CA . 27126 1 81 . 1 1 35 35 HIS N N 15 121.549 . . 1 . . . . . 549 H N . 27126 1 82 . 1 1 36 36 GLY H H 1 9.477 . . 1 . . . . . 550 G HN . 27126 1 83 . 1 1 36 36 GLY CA C 13 45.776 . . 1 . . . . . 550 G CA . 27126 1 84 . 1 1 36 36 GLY N N 15 117.081 . . 1 . . . . . 550 G N . 27126 1 85 . 1 1 37 37 VAL H H 1 8.455 . . 1 . . . . . 551 V HN . 27126 1 86 . 1 1 37 37 VAL CA C 13 62.838 . . 1 . . . . . 551 V CA . 27126 1 87 . 1 1 37 37 VAL N N 15 123.511 . . 1 . . . . . 551 V N . 27126 1 88 . 1 1 38 38 PHE H H 1 8.460 . . 1 . . . . . 552 F HN . 27126 1 89 . 1 1 38 38 PHE CA C 13 55.665 . . 1 . . . . . 552 F CA . 27126 1 90 . 1 1 38 38 PHE N N 15 121.592 . . 1 . . . . . 552 F N . 27126 1 91 . 1 1 39 39 LEU H H 1 9.341 . . 1 . . . . . 553 L HN . 27126 1 92 . 1 1 39 39 LEU CA C 13 55.514 . . 1 . . . . . 553 L CA . 27126 1 93 . 1 1 39 39 LEU N N 15 113.357 . . 1 . . . . . 553 L N . 27126 1 94 . 1 1 40 40 VAL H H 1 9.158 . . 1 . . . . . 554 V HN . 27126 1 95 . 1 1 40 40 VAL CA C 13 60.997 . . 1 . . . . . 554 V CA . 27126 1 96 . 1 1 40 40 VAL N N 15 119.783 . . 1 . . . . . 554 V N . 27126 1 97 . 1 1 41 41 ARG H H 1 9.552 . . 1 . . . . . 555 R HN . 27126 1 98 . 1 1 41 41 ARG CA C 13 53.197 . . 1 . . . . . 555 R CA . 27126 1 99 . 1 1 41 41 ARG N N 15 123.812 . . 1 . . . . . 555 R N . 27126 1 100 . 1 1 42 42 GLN H H 1 8.773 . . 1 . . . . . 556 Q HN . 27126 1 101 . 1 1 42 42 GLN CA C 13 56.119 . . 1 . . . . . 556 Q CA . 27126 1 102 . 1 1 42 42 GLN N N 15 121.220 . . 1 . . . . . 556 Q N . 27126 1 103 . 1 1 43 43 SER H H 1 7.973 . . 1 . . . . . 557 S HN . 27126 1 104 . 1 1 43 43 SER CA C 13 57.857 . . 1 . . . . . 557 S CA . 27126 1 105 . 1 1 43 43 SER N N 15 116.822 . . 1 . . . . . 557 S N . 27126 1 106 . 1 1 44 44 GLU H H 1 10.272 . . 1 . . . . . 558 E HN . 27126 1 107 . 1 1 44 44 GLU CA C 13 57.889 . . 1 . . . . . 558 E CA . 27126 1 108 . 1 1 44 44 GLU N N 15 129.007 . . 1 . . . . . 558 E N . 27126 1 109 . 1 1 45 45 THR H H 1 7.866 . . 1 . . . . . 559 T HN . 27126 1 110 . 1 1 45 45 THR CA C 13 62.851 . . 1 . . . . . 559 T CA . 27126 1 111 . 1 1 45 45 THR N N 15 108.477 . . 1 . . . . . 559 T N . 27126 1 112 . 1 1 46 46 ARG H H 1 7.818 . . 1 . . . . . 560 R HN . 27126 1 113 . 1 1 46 46 ARG CA C 13 54.078 . . 1 . . . . . 560 R CA . 27126 1 114 . 1 1 46 46 ARG N N 15 123.354 . . 1 . . . . . 560 R N . 27126 1 115 . 1 1 47 47 ARG H H 1 8.243 . . 1 . . . . . 561 R HN . 27126 1 116 . 1 1 47 47 ARG CA C 13 57.930 . . 1 . . . . . 561 R CA . 27126 1 117 . 1 1 47 47 ARG N N 15 123.766 . . 1 . . . . . 561 R N . 27126 1 118 . 1 1 48 48 GLY H H 1 8.796 . . 1 . . . . . 562 G HN . 27126 1 119 . 1 1 48 48 GLY CA C 13 45.505 . . 1 . . . . . 562 G CA . 27126 1 120 . 1 1 48 48 GLY N N 15 113.325 . . 1 . . . . . 562 G N . 27126 1 121 . 1 1 49 49 GLU H H 1 7.627 . . 1 . . . . . 563 E HN . 27126 1 122 . 1 1 49 49 GLU CA C 13 55.958 . . 1 . . . . . 563 E CA . 27126 1 123 . 1 1 49 49 GLU N N 15 118.391 . . 1 . . . . . 563 E N . 27126 1 124 . 1 1 50 50 TYR H H 1 8.847 . . 1 . . . . . 564 Y HN . 27126 1 125 . 1 1 50 50 TYR CA C 13 57.026 . . 1 . . . . . 564 Y CA . 27126 1 126 . 1 1 50 50 TYR N N 15 120.986 . . 1 . . . . . 564 Y N . 27126 1 127 . 1 1 51 51 VAL H H 1 9.606 . . 1 . . . . . 565 V HN . 27126 1 128 . 1 1 51 51 VAL CA C 13 61.392 . . 1 . . . . . 565 V CA . 27126 1 129 . 1 1 51 51 VAL N N 15 119.217 . . 1 . . . . . 565 V N . 27126 1 130 . 1 1 52 52 LEU H H 1 9.453 . . 1 . . . . . 566 L HN . 27126 1 131 . 1 1 52 52 LEU CA C 13 53.666 . . 1 . . . . . 566 L CA . 27126 1 132 . 1 1 52 52 LEU N N 15 129.139 . . 1 . . . . . 566 L N . 27126 1 133 . 1 1 53 53 THR H H 1 9.157 . . 1 . . . . . 567 T HN . 27126 1 134 . 1 1 53 53 THR CA C 13 62.848 . . 1 . . . . . 567 T CA . 27126 1 135 . 1 1 53 53 THR N N 15 129.025 . . 1 . . . . . 567 T N . 27126 1 136 . 1 1 54 54 PHE H H 1 8.887 . . 1 . . . . . 568 F HN . 27126 1 137 . 1 1 54 54 PHE CA C 13 55.098 . . 1 . . . . . 568 F CA . 27126 1 138 . 1 1 54 54 PHE N N 15 120.802 . . 1 . . . . . 568 F N . 27126 1 139 . 1 1 55 55 ASN H H 1 8.487 . . 1 . . . . . 569 N HN . 27126 1 140 . 1 1 55 55 ASN CA C 13 51.880 . . 1 . . . . . 569 N CA . 27126 1 141 . 1 1 55 55 ASN N N 15 120.118 . . 1 . . . . . 569 N N . 27126 1 142 . 1 1 56 56 PHE H H 1 9.350 . . 1 . . . . . 570 F HN . 27126 1 143 . 1 1 56 56 PHE CA C 13 56.098 . . 1 . . . . . 570 F CA . 27126 1 144 . 1 1 56 56 PHE N N 15 128.988 . . 1 . . . . . 570 F N . 27126 1 145 . 1 1 57 57 GLN H H 1 12.224 . . 1 . . . . . 571 Q HN . 27126 1 146 . 1 1 57 57 GLN CA C 13 56.269 . . 1 . . . . . 571 Q CA . 27126 1 147 . 1 1 57 57 GLN N N 15 129.839 . . 1 . . . . . 571 Q N . 27126 1 148 . 1 1 58 58 GLY H H 1 9.125 . . 1 . . . . . 572 G HN . 27126 1 149 . 1 1 58 58 GLY CA C 13 45.460 . . 1 . . . . . 572 G CA . 27126 1 150 . 1 1 58 58 GLY N N 15 103.509 . . 1 . . . . . 572 G N . 27126 1 151 . 1 1 59 59 LYS H H 1 7.958 . . 1 . . . . . 573 K HN . 27126 1 152 . 1 1 59 59 LYS CA C 13 54.651 . . 1 . . . . . 573 K CA . 27126 1 153 . 1 1 59 59 LYS N N 15 120.134 . . 1 . . . . . 573 K N . 27126 1 154 . 1 1 60 60 ALA H H 1 8.698 . . 1 . . . . . 574 A HN . 27126 1 155 . 1 1 60 60 ALA CA C 13 51.452 . . 1 . . . . . 574 A CA . 27126 1 156 . 1 1 60 60 ALA N N 15 124.702 . . 1 . . . . . 574 A N . 27126 1 157 . 1 1 61 61 LYS H H 1 8.423 . . 1 . . . . . 575 K HN . 27126 1 158 . 1 1 61 61 LYS CA C 13 53.853 . . 1 . . . . . 575 K CA . 27126 1 159 . 1 1 61 61 LYS N N 15 122.407 . . 1 . . . . . 575 K N . 27126 1 160 . 1 1 62 62 HIS H H 1 8.517 . . 1 . . . . . 576 H HN . 27126 1 161 . 1 1 62 62 HIS CA C 13 55.213 . . 1 . . . . . 576 H CA . 27126 1 162 . 1 1 62 62 HIS N N 15 117.525 . . 1 . . . . . 576 H N . 27126 1 163 . 1 1 63 63 LEU H H 1 9.531 . . 1 . . . . . 577 L HN . 27126 1 164 . 1 1 63 63 LEU CA C 13 53.603 . . 1 . . . . . 577 L CA . 27126 1 165 . 1 1 63 63 LEU N N 15 128.450 . . 1 . . . . . 577 L N . 27126 1 166 . 1 1 64 64 ARG H H 1 9.148 . . 1 . . . . . 578 R HN . 27126 1 167 . 1 1 64 64 ARG CA C 13 57.903 . . 1 . . . . . 578 R CA . 27126 1 168 . 1 1 64 64 ARG N N 15 127.081 . . 1 . . . . . 578 R N . 27126 1 169 . 1 1 65 65 LEU H H 1 8.782 . . 1 . . . . . 579 L HN . 27126 1 170 . 1 1 65 65 LEU CA C 13 53.799 . . 1 . . . . . 579 L CA . 27126 1 171 . 1 1 65 65 LEU N N 15 119.071 . . 1 . . . . . 579 L N . 27126 1 172 . 1 1 66 66 SER H H 1 8.586 . . 1 . . . . . 580 S HN . 27126 1 173 . 1 1 66 66 SER CA C 13 56.782 . . 1 . . . . . 580 S CA . 27126 1 174 . 1 1 66 66 SER N N 15 115.080 . . 1 . . . . . 580 S N . 27126 1 175 . 1 1 67 67 LEU H H 1 8.938 . . 1 . . . . . 581 L HN . 27126 1 176 . 1 1 67 67 LEU CA C 13 53.221 . . 1 . . . . . 581 L CA . 27126 1 177 . 1 1 67 67 LEU N N 15 125.611 . . 1 . . . . . 581 L N . 27126 1 178 . 1 1 68 68 ASN H H 1 8.059 . . 1 . . . . . 582 N HN . 27126 1 179 . 1 1 68 68 ASN CA C 13 50.484 . . 1 . . . . . 582 N CA . 27126 1 180 . 1 1 68 68 ASN N N 15 120.769 . . 1 . . . . . 582 N N . 27126 1 181 . 1 1 69 69 GLU H H 1 9.135 . . 1 . . . . . 583 E HN . 27126 1 182 . 1 1 69 69 GLU CA C 13 59.775 . . 1 . . . . . 583 E CA . 27126 1 183 . 1 1 69 69 GLU N N 15 119.479 . . 1 . . . . . 583 E N . 27126 1 184 . 1 1 70 70 GLU H H 1 7.568 . . 1 . . . . . 584 E HN . 27126 1 185 . 1 1 70 70 GLU CA C 13 56.455 . . 1 . . . . . 584 E CA . 27126 1 186 . 1 1 70 70 GLU N N 15 116.530 . . 1 . . . . . 584 E N . 27126 1 187 . 1 1 71 71 GLY H H 1 8.202 . . 1 . . . . . 585 G HN . 27126 1 188 . 1 1 71 71 GLY CA C 13 45.471 . . 1 . . . . . 585 G CA . 27126 1 189 . 1 1 71 71 GLY N N 15 108.486 . . 1 . . . . . 585 G N . 27126 1 190 . 1 1 72 72 GLN H H 1 7.915 . . 1 . . . . . 586 Q HN . 27126 1 191 . 1 1 72 72 GLN CA C 13 56.518 . . 1 . . . . . 586 Q CA . 27126 1 192 . 1 1 72 72 GLN N N 15 118.855 . . 1 . . . . . 586 Q N . 27126 1 193 . 1 1 73 73 CYS H H 1 8.131 . . 1 . . . . . 587 C HN . 27126 1 194 . 1 1 73 73 CYS CA C 13 56.455 . . 1 . . . . . 587 C CA . 27126 1 195 . 1 1 73 73 CYS N N 15 121.271 . . 1 . . . . . 587 C N . 27126 1 196 . 1 1 74 74 ARG H H 1 9.041 . . 1 . . . . . 588 R HN . 27126 1 197 . 1 1 74 74 ARG CA C 13 54.332 . . 1 . . . . . 588 R CA . 27126 1 198 . 1 1 74 74 ARG N N 15 130.114 . . 1 . . . . . 588 R N . 27126 1 199 . 1 1 75 75 VAL H H 1 8.675 . . 1 . . . . . 589 V HN . 27126 1 200 . 1 1 75 75 VAL CA C 13 60.567 . . 1 . . . . . 589 V CA . 27126 1 201 . 1 1 75 75 VAL N N 15 126.869 . . 1 . . . . . 589 V N . 27126 1 202 . 1 1 76 76 GLN H H 1 8.922 . . 1 . . . . . 590 Q HN . 27126 1 203 . 1 1 76 76 GLN CA C 13 59.197 . . 1 . . . . . 590 Q CA . 27126 1 204 . 1 1 76 76 GLN N N 15 125.385 . . 1 . . . . . 590 Q N . 27126 1 205 . 1 1 77 77 HIS H H 1 9.435 . . 1 . . . . . 591 H HN . 27126 1 206 . 1 1 77 77 HIS CA C 13 57.223 . . 1 . . . . . 591 H CA . 27126 1 207 . 1 1 77 77 HIS N N 15 122.730 . . 1 . . . . . 591 H N . 27126 1 208 . 1 1 78 78 LEU H H 1 8.089 . . 1 . . . . . 592 L HN . 27126 1 209 . 1 1 78 78 LEU CA C 13 54.240 . . 1 . . . . . 592 L CA . 27126 1 210 . 1 1 78 78 LEU N N 15 124.538 . . 1 . . . . . 592 L N . 27126 1 211 . 1 1 79 79 TRP H H 1 7.818 . . 1 . . . . . 593 W HN . 27126 1 212 . 1 1 79 79 TRP CA C 13 56.430 . . 1 . . . . . 593 W CA . 27126 1 213 . 1 1 79 79 TRP N N 15 121.491 . . 1 . . . . . 593 W N . 27126 1 214 . 1 1 80 80 PHE H H 1 8.735 . . 1 . . . . . 594 F HN . 27126 1 215 . 1 1 80 80 PHE CA C 13 55.909 . . 1 . . . . . 594 F CA . 27126 1 216 . 1 1 80 80 PHE N N 15 120.417 . . 1 . . . . . 594 F N . 27126 1 217 . 1 1 81 81 GLN H H 1 9.425 . . 1 . . . . . 595 Q HN . 27126 1 218 . 1 1 81 81 GLN CA C 13 57.963 . . 1 . . . . . 595 Q CA . 27126 1 219 . 1 1 81 81 GLN N N 15 121.259 . . 1 . . . . . 595 Q N . 27126 1 220 . 1 1 82 82 SER H H 1 7.288 . . 1 . . . . . 596 S HN . 27126 1 221 . 1 1 82 82 SER CA C 13 56.463 . . 1 . . . . . 596 S CA . 27126 1 222 . 1 1 82 82 SER N N 15 105.492 . . 1 . . . . . 596 S N . 27126 1 223 . 1 1 83 83 ILE H H 1 9.598 . . 1 . . . . . 597 I HN . 27126 1 224 . 1 1 83 83 ILE CA C 13 63.702 . . 1 . . . . . 597 I CA . 27126 1 225 . 1 1 83 83 ILE N N 15 121.810 . . 1 . . . . . 597 I N . 27126 1 226 . 1 1 84 84 PHE H H 1 6.567 . . 1 . . . . . 598 F HN . 27126 1 227 . 1 1 84 84 PHE CA C 13 59.628 . . 1 . . . . . 598 F CA . 27126 1 228 . 1 1 84 84 PHE N N 15 121.582 . . 1 . . . . . 598 F N . 27126 1 229 . 1 1 85 85 ASP H H 1 7.721 . . 1 . . . . . 599 D HN . 27126 1 230 . 1 1 85 85 ASP CA C 13 57.016 . . 1 . . . . . 599 D CA . 27126 1 231 . 1 1 85 85 ASP N N 15 118.856 . . 1 . . . . . 599 D N . 27126 1 232 . 1 1 86 86 MET H H 1 6.839 . . 1 . . . . . 600 M HN . 27126 1 233 . 1 1 86 86 MET CA C 13 59.031 . . 1 . . . . . 600 M CA . 27126 1 234 . 1 1 86 86 MET N N 15 121.780 . . 1 . . . . . 600 M N . 27126 1 235 . 1 1 87 87 LEU H H 1 7.510 . . 1 . . . . . 601 L HN . 27126 1 236 . 1 1 87 87 LEU CA C 13 57.550 . . 1 . . . . . 601 L CA . 27126 1 237 . 1 1 87 87 LEU N N 15 117.795 . . 1 . . . . . 601 L N . 27126 1 238 . 1 1 88 88 GLU H H 1 7.461 . . 1 . . . . . 602 E HN . 27126 1 239 . 1 1 88 88 GLU CA C 13 58.369 . . 1 . . . . . 602 E CA . 27126 1 240 . 1 1 88 88 GLU N N 15 116.010 . . 1 . . . . . 602 E N . 27126 1 241 . 1 1 89 89 HIS H H 1 7.934 . . 1 . . . . . 603 H HN . 27126 1 242 . 1 1 89 89 HIS CA C 13 60.982 . . 1 . . . . . 603 H CA . 27126 1 243 . 1 1 89 89 HIS N N 15 120.909 . . 1 . . . . . 603 H N . 27126 1 244 . 1 1 90 90 PHE H H 1 7.558 . . 1 . . . . . 604 F HN . 27126 1 245 . 1 1 90 90 PHE CA C 13 57.114 . . 1 . . . . . 604 F CA . 27126 1 246 . 1 1 90 90 PHE N N 15 114.614 . . 1 . . . . . 604 F N . 27126 1 247 . 1 1 91 91 ARG H H 1 7.266 . . 1 . . . . . 605 R HN . 27126 1 248 . 1 1 91 91 ARG CA C 13 58.160 . . 1 . . . . . 605 R CA . 27126 1 249 . 1 1 91 91 ARG N N 15 117.860 . . 1 . . . . . 605 R N . 27126 1 250 . 1 1 92 92 VAL H H 1 6.887 . . 1 . . . . . 606 V HN . 27126 1 251 . 1 1 92 92 VAL CA C 13 62.332 . . 1 . . . . . 606 V CA . 27126 1 252 . 1 1 92 92 VAL N N 15 113.152 . . 1 . . . . . 606 V N . 27126 1 253 . 1 1 93 93 HIS H H 1 8.367 . . 1 . . . . . 607 H HN . 27126 1 254 . 1 1 93 93 HIS CA C 13 52.794 . . 1 . . . . . 607 H CA . 27126 1 255 . 1 1 93 93 HIS N N 15 122.435 . . 1 . . . . . 607 H N . 27126 1 256 . 1 1 95 95 ILE H H 1 8.128 . . 1 . . . . . 609 I HN . 27126 1 257 . 1 1 95 95 ILE CA C 13 60.160 . . 1 . . . . . 609 I CA . 27126 1 258 . 1 1 95 95 ILE N N 15 122.565 . . 1 . . . . . 609 I N . 27126 1 259 . 1 1 97 97 LEU H H 1 8.129 . . 1 . . . . . 611 L HN . 27126 1 260 . 1 1 97 97 LEU CA C 13 55.365 . . 1 . . . . . 611 L CA . 27126 1 261 . 1 1 97 97 LEU N N 15 123.679 . . 1 . . . . . 611 L N . 27126 1 262 . 1 1 98 98 GLU H H 1 8.594 . . 1 . . . . . 612 E HN . 27126 1 263 . 1 1 98 98 GLU CA C 13 58.796 . . 1 . . . . . 612 E CA . 27126 1 264 . 1 1 98 98 GLU N N 15 125.151 . . 1 . . . . . 612 E N . 27126 1 265 . 1 1 99 99 SER H H 1 8.701 . . 1 . . . . . 613 S HN . 27126 1 266 . 1 1 99 99 SER CA C 13 57.762 . . 1 . . . . . 613 S CA . 27126 1 267 . 1 1 99 99 SER N N 15 113.865 . . 1 . . . . . 613 S N . 27126 1 268 . 1 1 100 100 GLY H H 1 7.766 . . 1 . . . . . 614 G HN . 27126 1 269 . 1 1 100 100 GLY CA C 13 45.643 . . 1 . . . . . 614 G CA . 27126 1 270 . 1 1 100 100 GLY N N 15 110.119 . . 1 . . . . . 614 G N . 27126 1 271 . 1 1 101 101 GLY H H 1 8.350 . . 1 . . . . . 615 G HN . 27126 1 272 . 1 1 101 101 GLY CA C 13 45.807 . . 1 . . . . . 615 G CA . 27126 1 273 . 1 1 101 101 GLY N N 15 109.663 . . 1 . . . . . 615 G N . 27126 1 274 . 1 1 103 103 SER H H 1 7.898 . . 1 . . . . . 617 S HN . 27126 1 275 . 1 1 103 103 SER CA C 13 57.875 . . 1 . . . . . 617 S CA . 27126 1 276 . 1 1 103 103 SER N N 15 117.211 . . 1 . . . . . 617 S N . 27126 1 277 . 1 1 104 104 ASP H H 1 8.384 . . 1 . . . . . 618 D HN . 27126 1 278 . 1 1 104 104 ASP CA C 13 54.193 . . 1 . . . . . 618 D CA . 27126 1 279 . 1 1 104 104 ASP N N 15 121.364 . . 1 . . . . . 618 D N . 27126 1 280 . 1 1 105 105 VAL H H 1 8.946 . . 1 . . . . . 619 V HN . 27126 1 281 . 1 1 105 105 VAL CA C 13 60.943 . . 1 . . . . . 619 V CA . 27126 1 282 . 1 1 105 105 VAL N N 15 120.616 . . 1 . . . . . 619 V N . 27126 1 283 . 1 1 106 106 VAL H H 1 7.354 . . 1 . . . . . 620 V HN . 27126 1 284 . 1 1 106 106 VAL CA C 13 58.506 . . 1 . . . . . 620 V CA . 27126 1 285 . 1 1 106 106 VAL N N 15 119.579 . . 1 . . . . . 620 V N . 27126 1 286 . 1 1 107 107 LEU H H 1 8.222 . . 1 . . . . . 621 L HN . 27126 1 287 . 1 1 107 107 LEU CA C 13 53.778 . . 1 . . . . . 621 L CA . 27126 1 288 . 1 1 107 107 LEU N N 15 118.486 . . 1 . . . . . 621 L N . 27126 1 289 . 1 1 108 108 VAL H H 1 8.921 . . 1 . . . . . 622 V HN . 27126 1 290 . 1 1 108 108 VAL CA C 13 63.975 . . 1 . . . . . 622 V CA . 27126 1 291 . 1 1 108 108 VAL N N 15 123.371 . . 1 . . . . . 622 V N . 27126 1 292 . 1 1 109 109 SER H H 1 7.398 . . 1 . . . . . 623 S HN . 27126 1 293 . 1 1 109 109 SER CA C 13 57.156 . . 1 . . . . . 623 S CA . 27126 1 294 . 1 1 109 109 SER N N 15 111.791 . . 1 . . . . . 623 S N . 27126 1 295 . 1 1 110 110 TYR H H 1 6.991 . . 1 . . . . . 624 Y HN . 27126 1 296 . 1 1 110 110 TYR CA C 13 53.316 . . 1 . . . . . 624 Y CA . 27126 1 297 . 1 1 110 110 TYR N N 15 113.815 . . 1 . . . . . 624 Y N . 27126 1 298 . 1 1 111 111 VAL H H 1 7.974 . . 1 . . . . . 625 V HN . 27126 1 299 . 1 1 111 111 VAL CA C 13 59.265 . . 1 . . . . . 625 V CA . 27126 1 300 . 1 1 111 111 VAL N N 15 122.591 . . 1 . . . . . 625 V N . 27126 1 301 . 1 1 113 113 SER H H 1 9.015 . . 1 . . . . . 627 S HN . 27126 1 302 . 1 1 113 113 SER CA C 13 57.871 . . 1 . . . . . 627 S CA . 27126 1 303 . 1 1 113 113 SER N N 15 117.319 . . 1 . . . . . 627 S N . 27126 1 304 . 1 1 114 114 SER H H 1 7.701 . . 1 . . . . . 628 S HN . 27126 1 305 . 1 1 114 114 SER CA C 13 59.902 . . 1 . . . . . 628 S CA . 27126 1 306 . 1 1 114 114 SER N N 15 122.143 . . 1 . . . . . 628 S N . 27126 1 stop_ save_