data_53254 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53254 _Entry.Title ; 1H, 15N N-SH2 of Shp2 bound to 2pY-Gab1 617-684 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-07-05 _Entry.Accession_date 2025-07-05 _Entry.Last_release_date 2025-07-29 _Entry.Original_release_date 2025-07-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _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 1 _Entry.Generated_software_label $software_1 _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 Lisa Machner . . . . 53254 2 Jochen Balbach . . . . 53254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 86 53254 '1H chemical shifts' 86 53254 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 . . 2025-12-16 . original BMRB . 53254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53252 '15N 1H backbone chemical shifts of N-Sh2 domain of Shp2 free' 53254 BMRB 53253 '1H 15N backbone chemical shifts 2pY Gab1 613-694' 53254 BMRB 53255 '1H 15N backbone chemical Shifts of 2pY Gab1 613-694 bound to N-SH2' 53254 BMRB 53256 '1H 15N backbone chemical shifts of 2pY Gab1 613-694 bound to C-SH2 domain of Shp2' 53254 BMRB 53257 '1H, 15N Backbone chemical shifts of free C-SH2 domain of Shp2' 53254 BMRB 53258 'Backbone 1H and 15N chemical shift assignments for the C-Terminal SH2 domain of SHP2 bound to doubly phosphorylated Gab1' 53254 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53254 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Mechanism of SHP2 activation by bis-Tyr-phosphorylated Gab1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Lisa Machner . . . . 53254 1 2 Alaa Shaikhqasem . . . . 53254 1 3 Farzad Hamdi . . . . 53254 1 4 Tobias Gruber . . . . 53254 1 5 Felix Wiebe . . . . 53254 1 6 Constanze Breithaupt . . . . 53254 1 7 Judith Kniest . . . . 53254 1 8 Marc Lewitzky . . . . 53254 1 9 Christoph Parthier . . . . 53254 1 10 Fotios Kyrilis . . . . 53254 1 11 Jochen Balbach . . . . 53254 1 12 Panagiotis Kastritis . . . . 53254 1 13 Stephan Feller . . . . 53254 1 14 Milton Stubbs . . . . 53254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53254 _Assembly.ID 1 _Assembly.Name 'N-Sh2 domain of Shp2 bound to 2pY-Gab1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 N-Sh2 1 $entity_1 . . yes native no no . . . 53254 1 2 Gab1 2 $entity_2 . . no native no no . . . 53254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTSRRWFHPNITGVEAENLL LTRGVDGSFLARPSKSNPGD FTLSVRRNGAVTHIKIQNTG DYYDLYGGEKFATLAELVQY YMEHHGQLKEKNGDVIELKY PLNCAD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 106 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 . MET . 53254 1 2 . THR . 53254 1 3 . SER . 53254 1 4 . ARG . 53254 1 5 . ARG . 53254 1 6 . TRP . 53254 1 7 . PHE . 53254 1 8 . HIS . 53254 1 9 . PRO . 53254 1 10 . ASN . 53254 1 11 . ILE . 53254 1 12 . THR . 53254 1 13 . GLY . 53254 1 14 . VAL . 53254 1 15 . GLU . 53254 1 16 . ALA . 53254 1 17 . GLU . 53254 1 18 . ASN . 53254 1 19 . LEU . 53254 1 20 . LEU . 53254 1 21 . LEU . 53254 1 22 . THR . 53254 1 23 . ARG . 53254 1 24 . GLY . 53254 1 25 . VAL . 53254 1 26 . ASP . 53254 1 27 . GLY . 53254 1 28 . SER . 53254 1 29 . PHE . 53254 1 30 . LEU . 53254 1 31 . ALA . 53254 1 32 . ARG . 53254 1 33 . PRO . 53254 1 34 . SER . 53254 1 35 . LYS . 53254 1 36 . SER . 53254 1 37 . ASN . 53254 1 38 . PRO . 53254 1 39 . GLY . 53254 1 40 . ASP . 53254 1 41 . PHE . 53254 1 42 . THR . 53254 1 43 . LEU . 53254 1 44 . SER . 53254 1 45 . VAL . 53254 1 46 . ARG . 53254 1 47 . ARG . 53254 1 48 . ASN . 53254 1 49 . GLY . 53254 1 50 . ALA . 53254 1 51 . VAL . 53254 1 52 . THR . 53254 1 53 . HIS . 53254 1 54 . ILE . 53254 1 55 . LYS . 53254 1 56 . ILE . 53254 1 57 . GLN . 53254 1 58 . ASN . 53254 1 59 . THR . 53254 1 60 . GLY . 53254 1 61 . ASP . 53254 1 62 . TYR . 53254 1 63 . TYR . 53254 1 64 . ASP . 53254 1 65 . LEU . 53254 1 66 . TYR . 53254 1 67 . GLY . 53254 1 68 . GLY . 53254 1 69 . GLU . 53254 1 70 . LYS . 53254 1 71 . PHE . 53254 1 72 . ALA . 53254 1 73 . THR . 53254 1 74 . LEU . 53254 1 75 . ALA . 53254 1 76 . GLU . 53254 1 77 . LEU . 53254 1 78 . VAL . 53254 1 79 . GLN . 53254 1 80 . TYR . 53254 1 81 . TYR . 53254 1 82 . MET . 53254 1 83 . GLU . 53254 1 84 . HIS . 53254 1 85 . HIS . 53254 1 86 . GLY . 53254 1 87 . GLN . 53254 1 88 . LEU . 53254 1 89 . LYS . 53254 1 90 . GLU . 53254 1 91 . LYS . 53254 1 92 . ASN . 53254 1 93 . GLY . 53254 1 94 . ASP . 53254 1 95 . VAL . 53254 1 96 . ILE . 53254 1 97 . GLU . 53254 1 98 . LEU . 53254 1 99 . LYS . 53254 1 100 . TYR . 53254 1 101 . PRO . 53254 1 102 . LEU . 53254 1 103 . ASN . 53254 1 104 . CYS . 53254 1 105 . ALA . 53254 1 106 . ASP . 53254 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 . MET 1 1 53254 1 . THR 2 2 53254 1 . SER 3 3 53254 1 . ARG 4 4 53254 1 . ARG 5 5 53254 1 . TRP 6 6 53254 1 . PHE 7 7 53254 1 . HIS 8 8 53254 1 . PRO 9 9 53254 1 . ASN 10 10 53254 1 . ILE 11 11 53254 1 . THR 12 12 53254 1 . GLY 13 13 53254 1 . VAL 14 14 53254 1 . GLU 15 15 53254 1 . ALA 16 16 53254 1 . GLU 17 17 53254 1 . ASN 18 18 53254 1 . LEU 19 19 53254 1 . LEU 20 20 53254 1 . LEU 21 21 53254 1 . THR 22 22 53254 1 . ARG 23 23 53254 1 . GLY 24 24 53254 1 . VAL 25 25 53254 1 . ASP 26 26 53254 1 . GLY 27 27 53254 1 . SER 28 28 53254 1 . PHE 29 29 53254 1 . LEU 30 30 53254 1 . ALA 31 31 53254 1 . ARG 32 32 53254 1 . PRO 33 33 53254 1 . SER 34 34 53254 1 . LYS 35 35 53254 1 . SER 36 36 53254 1 . ASN 37 37 53254 1 . PRO 38 38 53254 1 . GLY 39 39 53254 1 . ASP 40 40 53254 1 . PHE 41 41 53254 1 . THR 42 42 53254 1 . LEU 43 43 53254 1 . SER 44 44 53254 1 . VAL 45 45 53254 1 . ARG 46 46 53254 1 . ARG 47 47 53254 1 . ASN 48 48 53254 1 . GLY 49 49 53254 1 . ALA 50 50 53254 1 . VAL 51 51 53254 1 . THR 52 52 53254 1 . HIS 53 53 53254 1 . ILE 54 54 53254 1 . LYS 55 55 53254 1 . ILE 56 56 53254 1 . GLN 57 57 53254 1 . ASN 58 58 53254 1 . THR 59 59 53254 1 . GLY 60 60 53254 1 . ASP 61 61 53254 1 . TYR 62 62 53254 1 . TYR 63 63 53254 1 . ASP 64 64 53254 1 . LEU 65 65 53254 1 . TYR 66 66 53254 1 . GLY 67 67 53254 1 . GLY 68 68 53254 1 . GLU 69 69 53254 1 . LYS 70 70 53254 1 . PHE 71 71 53254 1 . ALA 72 72 53254 1 . THR 73 73 53254 1 . LEU 74 74 53254 1 . ALA 75 75 53254 1 . GLU 76 76 53254 1 . LEU 77 77 53254 1 . VAL 78 78 53254 1 . GLN 79 79 53254 1 . TYR 80 80 53254 1 . TYR 81 81 53254 1 . MET 82 82 53254 1 . GLU 83 83 53254 1 . HIS 84 84 53254 1 . HIS 85 85 53254 1 . GLY 86 86 53254 1 . GLN 87 87 53254 1 . LEU 88 88 53254 1 . LYS 89 89 53254 1 . GLU 90 90 53254 1 . LYS 91 91 53254 1 . ASN 92 92 53254 1 . GLY 93 93 53254 1 . ASP 94 94 53254 1 . VAL 95 95 53254 1 . ILE 96 96 53254 1 . GLU 97 97 53254 1 . LEU 98 98 53254 1 . LYS 99 99 53254 1 . TYR 100 100 53254 1 . PRO 101 101 53254 1 . LEU 102 102 53254 1 . ASN 103 103 53254 1 . CYS 104 104 53254 1 . ALA 105 105 53254 1 . ASP 106 106 53254 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53254 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IKPKGDKQVEYLDLDLDSGK STPPRKQKSSGSGSSVADER VDYVVVDQQKTLALKSTREA WTDGRQST ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'both tyrosines are phosphorylated' _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 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ILE . 53254 2 2 . LYS . 53254 2 3 . PRO . 53254 2 4 . LYS . 53254 2 5 . GLY . 53254 2 6 . ASP . 53254 2 7 . LYS . 53254 2 8 . GLN . 53254 2 9 . VAL . 53254 2 10 . GLU . 53254 2 11 . TYR . 53254 2 12 . LEU . 53254 2 13 . ASP . 53254 2 14 . LEU . 53254 2 15 . ASP . 53254 2 16 . LEU . 53254 2 17 . ASP . 53254 2 18 . SER . 53254 2 19 . GLY . 53254 2 20 . LYS . 53254 2 21 . SER . 53254 2 22 . THR . 53254 2 23 . PRO . 53254 2 24 . PRO . 53254 2 25 . ARG . 53254 2 26 . LYS . 53254 2 27 . GLN . 53254 2 28 . LYS . 53254 2 29 . SER . 53254 2 30 . SER . 53254 2 31 . GLY . 53254 2 32 . SER . 53254 2 33 . GLY . 53254 2 34 . SER . 53254 2 35 . SER . 53254 2 36 . VAL . 53254 2 37 . ALA . 53254 2 38 . ASP . 53254 2 39 . GLU . 53254 2 40 . ARG . 53254 2 41 . VAL . 53254 2 42 . ASP . 53254 2 43 . TYR . 53254 2 44 . VAL . 53254 2 45 . VAL . 53254 2 46 . VAL . 53254 2 47 . ASP . 53254 2 48 . GLN . 53254 2 49 . GLN . 53254 2 50 . LYS . 53254 2 51 . THR . 53254 2 52 . LEU . 53254 2 53 . ALA . 53254 2 54 . LEU . 53254 2 55 . LYS . 53254 2 56 . SER . 53254 2 57 . THR . 53254 2 58 . ARG . 53254 2 59 . GLU . 53254 2 60 . ALA . 53254 2 61 . TRP . 53254 2 62 . THR . 53254 2 63 . ASP . 53254 2 64 . GLY . 53254 2 65 . ARG . 53254 2 66 . GLN . 53254 2 67 . SER . 53254 2 68 . THR . 53254 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 . ILE 1 1 53254 2 . LYS 2 2 53254 2 . PRO 3 3 53254 2 . LYS 4 4 53254 2 . GLY 5 5 53254 2 . ASP 6 6 53254 2 . LYS 7 7 53254 2 . GLN 8 8 53254 2 . VAL 9 9 53254 2 . GLU 10 10 53254 2 . TYR 11 11 53254 2 . LEU 12 12 53254 2 . ASP 13 13 53254 2 . LEU 14 14 53254 2 . ASP 15 15 53254 2 . LEU 16 16 53254 2 . ASP 17 17 53254 2 . SER 18 18 53254 2 . GLY 19 19 53254 2 . LYS 20 20 53254 2 . SER 21 21 53254 2 . THR 22 22 53254 2 . PRO 23 23 53254 2 . PRO 24 24 53254 2 . ARG 25 25 53254 2 . LYS 26 26 53254 2 . GLN 27 27 53254 2 . LYS 28 28 53254 2 . SER 29 29 53254 2 . SER 30 30 53254 2 . GLY 31 31 53254 2 . SER 32 32 53254 2 . GLY 33 33 53254 2 . SER 34 34 53254 2 . SER 35 35 53254 2 . VAL 36 36 53254 2 . ALA 37 37 53254 2 . ASP 38 38 53254 2 . GLU 39 39 53254 2 . ARG 40 40 53254 2 . VAL 41 41 53254 2 . ASP 42 42 53254 2 . TYR 43 43 53254 2 . VAL 44 44 53254 2 . VAL 45 45 53254 2 . VAL 46 46 53254 2 . ASP 47 47 53254 2 . GLN 48 48 53254 2 . GLN 49 49 53254 2 . LYS 50 50 53254 2 . THR 51 51 53254 2 . LEU 52 52 53254 2 . ALA 53 53 53254 2 . LEU 54 54 53254 2 . LYS 55 55 53254 2 . SER 56 56 53254 2 . THR 57 57 53254 2 . ARG 58 58 53254 2 . GLU 59 59 53254 2 . ALA 60 60 53254 2 . TRP 61 61 53254 2 . THR 62 62 53254 2 . ASP 63 63 53254 2 . GLY 64 64 53254 2 . ARG 65 65 53254 2 . GLN 66 66 53254 2 . SER 67 67 53254 2 . THR 68 68 53254 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 53254 _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 . . . . . . . . . . . . . 53254 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 53254 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pETSUMO . . . 53254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53254 _Sample.ID 1 _Sample.Name '15N 13C N-Sh2 domain of Shp2 bound to 2pY-Gab1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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-SH2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 750 . . uM . . . . 53254 1 2 Gab1 'natural abundance' . . 2 $entity_2 . . 1.125 . . mM . . . . 53254 1 3 'Bis Tris / HCl' 'natural abundance' . . . . . . 20 . . mM . . . . 53254 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 53254 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 53254 _Sample_condition_list.ID 1 _Sample_condition_list.Name normal _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 53254 1 pH 6.0 . pH 53254 1 pressure 1 . atm 53254 1 temperature 298.15 . K 53254 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53254 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53254 1 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 53254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53254 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53254 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53254 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 53254 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53254 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 53254 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name peaklistNgebunden _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' . . . 53254 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 . . 53254 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 ARG H H 1 8.35788 0.07774 . 1 . . . . . 5 ARG H . 53254 1 2 . 1 . 1 5 5 ARG N N 15 119.5535 0.42647 . 1 . . . . . 5 ARG N . 53254 1 3 . 1 . 1 6 6 TRP H H 1 6.35566 0.06928 . 1 . . . . . 6 TRP H . 53254 1 4 . 1 . 1 6 6 TRP N N 15 111.37305 0.43088 . 1 . . . . . 6 TRP N . 53254 1 5 . 1 . 1 7 7 PHE H H 1 7.60044 0.08983 . 1 . . . . . 7 PHE H . 53254 1 6 . 1 . 1 7 7 PHE N N 15 123.99908 0.5016 . 1 . . . . . 7 PHE N . 53254 1 7 . 1 . 1 8 8 HIS H H 1 8.7495 0.08222 . 1 . . . . . 8 HIS H . 53254 1 8 . 1 . 1 8 8 HIS N N 15 129.34438 0.45052 . 1 . . . . . 8 HIS N . 53254 1 9 . 1 . 1 10 10 ASN H H 1 8.50764 0.08794 . 1 . . . . . 10 ASN H . 53254 1 10 . 1 . 1 10 10 ASN N N 15 113.39349 0.50444 . 1 . . . . . 10 ASN N . 53254 1 11 . 1 . 1 11 11 ILE H H 1 6.78825 0.08379 . 1 . . . . . 11 ILE H . 53254 1 12 . 1 . 1 11 11 ILE N N 15 113.08502 0.53498 . 1 . . . . . 11 ILE N . 53254 1 13 . 1 . 1 12 12 THR H H 1 8.3569 0.09381 . 1 . . . . . 12 THR H . 53254 1 14 . 1 . 1 12 12 THR N N 15 112.89378 0.49741 . 1 . . . . . 12 THR N . 53254 1 15 . 1 . 1 13 13 GLY H H 1 9.52963 0.08431 . 1 . . . . . 13 GLY H . 53254 1 16 . 1 . 1 13 13 GLY N N 15 109.45755 0.40402 . 1 . . . . . 13 GLY N . 53254 1 17 . 1 . 1 14 14 VAL H H 1 8.0061 0.04925 . 1 . . . . . 14 VAL H . 53254 1 18 . 1 . 1 14 14 VAL N N 15 120.5174 0.46336 . 1 . . . . . 14 VAL N . 53254 1 19 . 1 . 1 15 15 GLU H H 1 7.42991 0.09172 . 1 . . . . . 15 GLU H . 53254 1 20 . 1 . 1 15 15 GLU N N 15 120.77518 0.49504 . 1 . . . . . 15 GLU N . 53254 1 21 . 1 . 1 16 16 ALA H H 1 8.66255 0.03499 . 1 . . . . . 16 ALA H . 53254 1 22 . 1 . 1 16 16 ALA N N 15 121.25045 0.53176 . 1 . . . . . 16 ALA N . 53254 1 23 . 1 . 1 17 17 GLU H H 1 8.13051 0.0176 . 1 . . . . . 17 GLU H . 53254 1 24 . 1 . 1 17 17 GLU N N 15 116.73695 0.52648 . 1 . . . . . 17 GLU N . 53254 1 25 . 1 . 1 18 18 ASN H H 1 7.62429 0.06762 . 1 . . . . . 18 ASN H . 53254 1 26 . 1 . 1 18 18 ASN N N 15 116.11555 0.36731 . 1 . . . . . 18 ASN N . 53254 1 27 . 1 . 1 19 19 LEU H H 1 8.4698 0.05175 . 1 . . . . . 19 LEU H . 53254 1 28 . 1 . 1 19 19 LEU N N 15 121.8266 0.44368 . 1 . . . . . 19 LEU N . 53254 1 29 . 1 . 1 21 21 LEU H H 1 8.32866 0.11402 . 1 . . . . . 21 LEU H . 53254 1 30 . 1 . 1 21 21 LEU N N 15 117.35958 0.50418 . 1 . . . . . 21 LEU N . 53254 1 31 . 1 . 1 22 22 THR H H 1 7.70976 0.09465 . 1 . . . . . 22 THR H . 53254 1 32 . 1 . 1 22 22 THR N N 15 109.01499 0.52253 . 1 . . . . . 22 THR N . 53254 1 33 . 1 . 1 24 24 GLY H H 1 7.01156 0.0957 . 1 . . . . . 24 GLY H . 53254 1 34 . 1 . 1 24 24 GLY N N 15 106.58814 0.47959 . 1 . . . . . 24 GLY N . 53254 1 35 . 1 . 1 25 25 VAL H H 1 8.93232 0.09218 . 1 . . . . . 25 VAL H . 53254 1 36 . 1 . 1 25 25 VAL N N 15 109.84286 0.44685 . 1 . . . . . 25 VAL N . 53254 1 37 . 1 . 1 26 26 ASP H H 1 8.95584 0.06709 . 1 . . . . . 26 ASP H . 53254 1 38 . 1 . 1 26 26 ASP N N 15 123.07144 0.33835 . 1 . . . . . 26 ASP N . 53254 1 39 . 1 . 1 27 27 GLY H H 1 8.66138 0.08731 . 1 . . . . . 27 GLY H . 53254 1 40 . 1 . 1 27 27 GLY N N 15 112.96514 0.44274 . 1 . . . . . 27 GLY N . 53254 1 41 . 1 . 1 28 28 SER H H 1 9.35204 0.09786 . 1 . . . . . 28 SER H . 53254 1 42 . 1 . 1 28 28 SER N N 15 122.3455 0.50726 . 1 . . . . . 28 SER N . 53254 1 43 . 1 . 1 29 29 PHE H H 1 8.08874 0.04663 . 1 . . . . . 29 PHE H . 53254 1 44 . 1 . 1 29 29 PHE N N 15 116.75197 0.52648 . 1 . . . . . 29 PHE N . 53254 1 45 . 1 . 1 30 30 LEU H H 1 9.23744 0.09597 . 1 . . . . . 30 LEU H . 53254 1 46 . 1 . 1 30 30 LEU N N 15 114.94999 0.46674 . 1 . . . . . 30 LEU N . 53254 1 47 . 1 . 1 31 31 ALA H H 1 9.52631 0.09212 . 1 . . . . . 31 ALA H . 53254 1 48 . 1 . 1 31 31 ALA N N 15 121.83314 0.43667 . 1 . . . . . 31 ALA N . 53254 1 49 . 1 . 1 32 32 ARG H H 1 9.21681 0.08279 . 1 . . . . . 32 ARG H . 53254 1 50 . 1 . 1 32 32 ARG N N 15 117.41023 0.48835 . 1 . . . . . 32 ARG N . 53254 1 51 . 1 . 1 34 34 SER H H 1 7.66553 0.08134 . 1 . . . . . 34 SER H . 53254 1 52 . 1 . 1 34 34 SER N N 15 116.63391 0.37585 . 1 . . . . . 34 SER N . 53254 1 53 . 1 . 1 35 35 LYS H H 1 9.90101 0.06714 . 1 . . . . . 35 LYS H . 53254 1 54 . 1 . 1 35 35 LYS N N 15 130.68994 0.36728 . 1 . . . . . 35 LYS N . 53254 1 55 . 1 . 1 36 36 SER H H 1 9.15028 0.08133 . 1 . . . . . 36 SER H . 53254 1 56 . 1 . 1 36 36 SER N N 15 116.74596 0.46197 . 1 . . . . . 36 SER N . 53254 1 57 . 1 . 1 39 39 GLY H H 1 8.91015 0.08791 . 1 . . . . . 39 GLY H . 53254 1 58 . 1 . 1 39 39 GLY N N 15 115.78482 0.44649 . 1 . . . . . 39 GLY N . 53254 1 59 . 1 . 1 40 40 ASP H H 1 8.05564 0.09473 . 1 . . . . . 40 ASP H . 53254 1 60 . 1 . 1 40 40 ASP N N 15 119.18133 0.57859 . 1 . . . . . 40 ASP N . 53254 1 61 . 1 . 1 41 41 PHE H H 1 8.83542 0.07528 . 1 . . . . . 41 PHE H . 53254 1 62 . 1 . 1 41 41 PHE N N 15 116.82742 0.39933 . 1 . . . . . 41 PHE N . 53254 1 63 . 1 . 1 42 42 THR H H 1 9.62888 0.08248 . 1 . . . . . 42 THR H . 53254 1 64 . 1 . 1 42 42 THR N N 15 116.95941 0.44202 . 1 . . . . . 42 THR N . 53254 1 65 . 1 . 1 43 43 LEU H H 1 9.51471 0.09331 . 1 . . . . . 43 LEU H . 53254 1 66 . 1 . 1 43 43 LEU N N 15 125.72771 0.44335 . 1 . . . . . 43 LEU N . 53254 1 67 . 1 . 1 44 44 SER H H 1 9.20826 0.1016 . 1 . . . . . 44 SER H . 53254 1 68 . 1 . 1 44 44 SER N N 15 122.26941 0.43079 . 1 . . . . . 44 SER N . 53254 1 69 . 1 . 1 45 45 VAL H H 1 8.88536 0.04489 . 1 . . . . . 45 VAL H . 53254 1 70 . 1 . 1 45 45 VAL N N 15 123.17433 0.49658 . 1 . . . . . 45 VAL N . 53254 1 71 . 1 . 1 46 46 ARG H H 1 9.19251 0.08851 . 1 . . . . . 46 ARG H . 53254 1 72 . 1 . 1 46 46 ARG N N 15 128.03394 0.4522 . 1 . . . . . 46 ARG N . 53254 1 73 . 1 . 1 47 47 ARG H H 1 9.41632 0.08765 . 1 . . . . . 47 ARG H . 53254 1 74 . 1 . 1 47 47 ARG N N 15 130.65656 0.4718 . 1 . . . . . 47 ARG N . 53254 1 75 . 1 . 1 48 48 ASN H H 1 9.28473 0.09121 . 1 . . . . . 48 ASN H . 53254 1 76 . 1 . 1 48 48 ASN N N 15 125.35549 0.48572 . 1 . . . . . 48 ASN N . 53254 1 77 . 1 . 1 49 49 GLY H H 1 9.60091 0.08068 . 1 . . . . . 49 GLY H . 53254 1 78 . 1 . 1 49 49 GLY N N 15 106.11138 0.4282 . 1 . . . . . 49 GLY N . 53254 1 79 . 1 . 1 50 50 ALA H H 1 7.99955 0.09857 . 1 . . . . . 50 ALA H . 53254 1 80 . 1 . 1 50 50 ALA N N 15 122.68779 0.65382 . 1 . . . . . 50 ALA N . 53254 1 81 . 1 . 1 51 51 VAL H H 1 8.71233 0.10705 . 1 . . . . . 51 VAL H . 53254 1 82 . 1 . 1 51 51 VAL N N 15 119.67531 0.50035 . 1 . . . . . 51 VAL N . 53254 1 83 . 1 . 1 52 52 THR H H 1 8.70642 0.06168 . 1 . . . . . 52 THR H . 53254 1 84 . 1 . 1 52 52 THR N N 15 121.61028 0.37199 . 1 . . . . . 52 THR N . 53254 1 85 . 1 . 1 54 54 ILE H H 1 9.61774 0.12708 . 1 . . . . . 54 ILE H . 53254 1 86 . 1 . 1 54 54 ILE N N 15 123.42331 0.6067 . 1 . . . . . 54 ILE N . 53254 1 87 . 1 . 1 55 55 LYS H H 1 8.91571 0.08236 . 1 . . . . . 55 LYS H . 53254 1 88 . 1 . 1 55 55 LYS N N 15 127.7088 0.36837 . 1 . . . . . 55 LYS N . 53254 1 89 . 1 . 1 56 56 ILE H H 1 8.8496 0.08023 . 1 . . . . . 56 ILE H . 53254 1 90 . 1 . 1 56 56 ILE N N 15 121.50061 0.45739 . 1 . . . . . 56 ILE N . 53254 1 91 . 1 . 1 57 57 GLN H H 1 8.59841 0.08924 . 1 . . . . . 57 GLN H . 53254 1 92 . 1 . 1 57 57 GLN N N 15 128.64116 0.50194 . 1 . . . . . 57 GLN N . 53254 1 93 . 1 . 1 58 58 ASN H H 1 8.18892 0.08339 . 1 . . . . . 58 ASN H . 53254 1 94 . 1 . 1 58 58 ASN N N 15 122.76866 0.38268 . 1 . . . . . 58 ASN N . 53254 1 95 . 1 . 1 59 59 THR H H 1 7.98791 0.08135 . 1 . . . . . 59 THR H . 53254 1 96 . 1 . 1 59 59 THR N N 15 113.39415 0.48549 . 1 . . . . . 59 THR N . 53254 1 97 . 1 . 1 60 60 GLY H H 1 7.95965 0.08117 . 1 . . . . . 60 GLY H . 53254 1 98 . 1 . 1 60 60 GLY N N 15 112.84212 0.67598 . 1 . . . . . 60 GLY N . 53254 1 99 . 1 . 1 61 61 ASP H H 1 7.38488 0.09327 . 1 . . . . . 61 ASP H . 53254 1 100 . 1 . 1 61 61 ASP N N 15 117.00111 0.46626 . 1 . . . . . 61 ASP N . 53254 1 101 . 1 . 1 62 62 TYR H H 1 7.15584 0.09006 . 1 . . . . . 62 TYR H . 53254 1 102 . 1 . 1 62 62 TYR N N 15 113.84389 0.49567 . 1 . . . . . 62 TYR N . 53254 1 103 . 1 . 1 63 63 TYR H H 1 9.6382 0.07815 . 1 . . . . . 63 TYR H . 53254 1 104 . 1 . 1 63 63 TYR N N 15 117.79471 0.3794 . 1 . . . . . 63 TYR N . 53254 1 105 . 1 . 1 64 64 ASP H H 1 9.06629 0.08255 . 1 . . . . . 64 ASP H . 53254 1 106 . 1 . 1 64 64 ASP N N 15 121.0892 0.48489 . 1 . . . . . 64 ASP N . 53254 1 107 . 1 . 1 66 66 TYR H H 1 8.42936 0.07585 . 1 . . . . . 66 TYR H . 53254 1 108 . 1 . 1 66 66 TYR N N 15 116.14075 0.47118 . 1 . . . . . 66 TYR N . 53254 1 109 . 1 . 1 67 67 GLY H H 1 6.84813 0.0825 . 1 . . . . . 67 GLY H . 53254 1 110 . 1 . 1 67 67 GLY N N 15 103.80453 0.45068 . 1 . . . . . 67 GLY N . 53254 1 111 . 1 . 1 68 68 GLY H H 1 8.7969 0.08183 . 1 . . . . . 68 GLY H . 53254 1 112 . 1 . 1 68 68 GLY N N 15 107.27393 0.44092 . 1 . . . . . 68 GLY N . 53254 1 113 . 1 . 1 69 69 GLU H H 1 8.41825 0.09856 . 1 . . . . . 69 GLU H . 53254 1 114 . 1 . 1 69 69 GLU N N 15 122.30202 0.50695 . 1 . . . . . 69 GLU N . 53254 1 115 . 1 . 1 70 70 LYS H H 1 7.70571 0.0862 . 1 . . . . . 70 LYS H . 53254 1 116 . 1 . 1 70 70 LYS N N 15 119.00678 0.44886 . 1 . . . . . 70 LYS N . 53254 1 117 . 1 . 1 71 71 PHE H H 1 9.16077 0.09336 . 1 . . . . . 71 PHE H . 53254 1 118 . 1 . 1 71 71 PHE N N 15 117.48418 0.51834 . 1 . . . . . 71 PHE N . 53254 1 119 . 1 . 1 72 72 ALA H H 1 9.37461 0.09321 . 1 . . . . . 72 ALA H . 53254 1 120 . 1 . 1 72 72 ALA N N 15 122.87933 0.45698 . 1 . . . . . 72 ALA N . 53254 1 121 . 1 . 1 73 73 THR H H 1 7.16074 0.0865 . 1 . . . . . 73 THR H . 53254 1 122 . 1 . 1 73 73 THR N N 15 132.77026 0.4931 . 1 . . . . . 73 THR N . 53254 1 123 . 1 . 1 74 74 LEU H H 1 7.85021 0.09369 . 1 . . . . . 74 LEU H . 53254 1 124 . 1 . 1 74 74 LEU N N 15 122.30965 0.45055 . 1 . . . . . 74 LEU N . 53254 1 125 . 1 . 1 75 75 ALA H H 1 8.42064 0.1573 . 1 . . . . . 75 ALA H . 53254 1 126 . 1 . 1 75 75 ALA N N 15 118.71574 0.68208 . 1 . . . . . 75 ALA N . 53254 1 127 . 1 . 1 76 76 GLU H H 1 7.75827 0.06061 . 1 . . . . . 76 GLU H . 53254 1 128 . 1 . 1 76 76 GLU N N 15 117.25795 0.38585 . 1 . . . . . 76 GLU N . 53254 1 129 . 1 . 1 77 77 LEU H H 1 6.91161 0.09376 . 1 . . . . . 77 LEU H . 53254 1 130 . 1 . 1 77 77 LEU N N 15 122.51764 0.45981 . 1 . . . . . 77 LEU N . 53254 1 131 . 1 . 1 79 79 GLN H H 1 8.0476 0.09589 . 1 . . . . . 79 GLN H . 53254 1 132 . 1 . 1 79 79 GLN N N 15 117.44715 0.49581 . 1 . . . . . 79 GLN N . 53254 1 133 . 1 . 1 80 80 TYR H H 1 7.74805 0.06165 . 1 . . . . . 80 TYR H . 53254 1 134 . 1 . 1 80 80 TYR N N 15 116.35712 0.4246 . 1 . . . . . 80 TYR N . 53254 1 135 . 1 . 1 81 81 TYR H H 1 7.75277 0.0639 . 1 . . . . . 81 TYR H . 53254 1 136 . 1 . 1 81 81 TYR N N 15 116.97434 0.45325 . 1 . . . . . 81 TYR N . 53254 1 137 . 1 . 1 82 82 MET H H 1 8.1887 0.1123 . 1 . . . . . 82 MET H . 53254 1 138 . 1 . 1 82 82 MET N N 15 120.32639 0.50384 . 1 . . . . . 82 MET N . 53254 1 139 . 1 . 1 83 83 GLU H H 1 7.50382 0.08646 . 1 . . . . . 83 GLU H . 53254 1 140 . 1 . 1 83 83 GLU N N 15 114.73815 0.44834 . 1 . . . . . 83 GLU N . 53254 1 141 . 1 . 1 84 84 HIS H H 1 7.53232 0.07604 . 1 . . . . . 84 HIS H . 53254 1 142 . 1 . 1 84 84 HIS N N 15 117.70844 0.67888 . 1 . . . . . 84 HIS N . 53254 1 143 . 1 . 1 87 87 GLN H H 1 7.77071 0.07069 . 1 . . . . . 87 GLN H . 53254 1 144 . 1 . 1 87 87 GLN N N 15 115.86889 0.41925 . 1 . . . . . 87 GLN N . 53254 1 145 . 1 . 1 89 89 LYS H H 1 7.88374 0.09576 . 1 . . . . . 89 LYS H . 53254 1 146 . 1 . 1 89 89 LYS N N 15 123.66714 0.45146 . 1 . . . . . 89 LYS N . 53254 1 147 . 1 . 1 90 90 GLU H H 1 8.23241 0.09446 . 1 . . . . . 90 GLU H . 53254 1 148 . 1 . 1 90 90 GLU N N 15 121.4147 0.67004 . 1 . . . . . 90 GLU N . 53254 1 149 . 1 . 1 93 93 GLY H H 1 8.05398 0.09528 . 1 . . . . . 93 GLY H . 53254 1 150 . 1 . 1 93 93 GLY N N 15 108.46749 0.47301 . 1 . . . . . 93 GLY N . 53254 1 151 . 1 . 1 94 94 ASP H H 1 8.29061 0.18753 . 1 . . . . . 94 ASP H . 53254 1 152 . 1 . 1 94 94 ASP N N 15 122.27477 0.74812 . 1 . . . . . 94 ASP N . 53254 1 153 . 1 . 1 95 95 VAL H H 1 8.2773 0.16578 . 1 . . . . . 95 VAL H . 53254 1 154 . 1 . 1 95 95 VAL N N 15 119.84753 0.91999 . 1 . . . . . 95 VAL N . 53254 1 155 . 1 . 1 96 96 ILE H H 1 8.43682 0.10935 . 1 . . . . . 96 ILE H . 53254 1 156 . 1 . 1 96 96 ILE N N 15 127.2879 0.48177 . 1 . . . . . 96 ILE N . 53254 1 157 . 1 . 1 97 97 GLU H H 1 8.38348 0.11288 . 1 . . . . . 97 GLU H . 53254 1 158 . 1 . 1 97 97 GLU N N 15 124.97326 0.5106 . 1 . . . . . 97 GLU N . 53254 1 159 . 1 . 1 98 98 LEU H H 1 8.58315 0.09376 . 1 . . . . . 98 LEU H . 53254 1 160 . 1 . 1 98 98 LEU N N 15 125.0229 0.48086 . 1 . . . . . 98 LEU N . 53254 1 161 . 1 . 1 99 99 LYS H H 1 8.05675 0.06992 . 1 . . . . . 99 LYS H . 53254 1 162 . 1 . 1 99 99 LYS N N 15 120.59369 0.49056 . 1 . . . . . 99 LYS N . 53254 1 163 . 1 . 1 102 102 LEU H H 1 8.74155 0.0887 . 1 . . . . . 102 LEU H . 53254 1 164 . 1 . 1 102 102 LEU N N 15 128.30672 0.4675 . 1 . . . . . 102 LEU N . 53254 1 165 . 1 . 1 103 103 ASN H H 1 8.62544 0.09088 . 1 . . . . . 103 ASN H . 53254 1 166 . 1 . 1 103 103 ASN N N 15 126.47633 0.51343 . 1 . . . . . 103 ASN N . 53254 1 167 . 1 . 1 104 104 CYS H H 1 8.57602 0.13036 . 1 . . . . . 104 CYS H . 53254 1 168 . 1 . 1 104 104 CYS N N 15 121.68137 0.58245 . 1 . . . . . 104 CYS N . 53254 1 169 . 1 . 1 105 105 ALA H H 1 8.53577 0.11042 . 1 . . . . . 105 ALA H . 53254 1 170 . 1 . 1 105 105 ALA N N 15 129.00775 0.79471 . 1 . . . . . 105 ALA N . 53254 1 171 . 1 . 1 106 106 ASP H H 1 7.85217 0.08547 . 1 . . . . . 106 ASP H . 53254 1 172 . 1 . 1 106 106 ASP N N 15 125.45578 0.45718 . 1 . . . . . 106 ASP N . 53254 1 stop_ save_