data_52760 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52760 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of GAB1-bound T42A-NSH2 domain of SHP2 phosphatase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-16 _Entry.Accession_date 2024-12-16 _Entry.Last_release_date 2024-12-16 _Entry.Original_release_date 2024-12-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Adedolapo Ojoawo . M. . 0000-0003-3961-8935 52760 2 Andrew Glaser . W. . . 52760 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52760 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 52760 '15N chemical shifts' 99 52760 '1H chemical shifts' 99 52760 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 . . 2025-12-29 . original BMRB . 52760 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52757 'Backbone 1H, 13C, and 15N chemical shift assignments of apo WT-NSH2 domain of SHP2 phosphatase' 52760 BMRB 52758 'Backbone 1H, 13C, and 15N chemical shift assignments of apo T42A-NSH2 domain of SHP2 phosphatase' 52760 BMRB 52759 'Backbone 1H, 13C, and 15N chemical shift assignments of GAB1-bound WT-NSH2 domain of SHP2 phosphatase' 52760 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52760 _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 ; Phosphatase SHP2 pathogenic mutations enhance activity by altering conformational sampling ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _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 Andrew Glaser . W. . . 52760 1 2 Ricardo Padua . . . . 52760 1 3 Adedolapo Ojoawo . M. . . 52760 1 4 Camille Sullivan . . . . 52760 1 5 Dorothee Kern . . . . 52760 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SH2, PTP, NMR, DYNAMICS, X-RAY CRYSTALLOGRAPHY, KINETICS' 52760 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52760 _Assembly.ID 1 _Assembly.Name 'T42A-NSH2 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 domain' 1 $entity_1 . . yes native no no . . . 52760 1 2 peptide 2 $entity_2 . . no native no no . . . 52760 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52760 _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 FALSVRRNGAVTHIKIQNTG DYYDLYGGEKFATLAELVQY YMEHHGQLKEKNGDVIELKY PLNCA ; _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 105 _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 . 52760 1 2 . THR . 52760 1 3 . SER . 52760 1 4 . ARG . 52760 1 5 . ARG . 52760 1 6 . TRP . 52760 1 7 . PHE . 52760 1 8 . HIS . 52760 1 9 . PRO . 52760 1 10 . ASN . 52760 1 11 . ILE . 52760 1 12 . THR . 52760 1 13 . GLY . 52760 1 14 . VAL . 52760 1 15 . GLU . 52760 1 16 . ALA . 52760 1 17 . GLU . 52760 1 18 . ASN . 52760 1 19 . LEU . 52760 1 20 . LEU . 52760 1 21 . LEU . 52760 1 22 . THR . 52760 1 23 . ARG . 52760 1 24 . GLY . 52760 1 25 . VAL . 52760 1 26 . ASP . 52760 1 27 . GLY . 52760 1 28 . SER . 52760 1 29 . PHE . 52760 1 30 . LEU . 52760 1 31 . ALA . 52760 1 32 . ARG . 52760 1 33 . PRO . 52760 1 34 . SER . 52760 1 35 . LYS . 52760 1 36 . SER . 52760 1 37 . ASN . 52760 1 38 . PRO . 52760 1 39 . GLY . 52760 1 40 . ASP . 52760 1 41 . PHE . 52760 1 42 . ALA . 52760 1 43 . LEU . 52760 1 44 . SER . 52760 1 45 . VAL . 52760 1 46 . ARG . 52760 1 47 . ARG . 52760 1 48 . ASN . 52760 1 49 . GLY . 52760 1 50 . ALA . 52760 1 51 . VAL . 52760 1 52 . THR . 52760 1 53 . HIS . 52760 1 54 . ILE . 52760 1 55 . LYS . 52760 1 56 . ILE . 52760 1 57 . GLN . 52760 1 58 . ASN . 52760 1 59 . THR . 52760 1 60 . GLY . 52760 1 61 . ASP . 52760 1 62 . TYR . 52760 1 63 . TYR . 52760 1 64 . ASP . 52760 1 65 . LEU . 52760 1 66 . TYR . 52760 1 67 . GLY . 52760 1 68 . GLY . 52760 1 69 . GLU . 52760 1 70 . LYS . 52760 1 71 . PHE . 52760 1 72 . ALA . 52760 1 73 . THR . 52760 1 74 . LEU . 52760 1 75 . ALA . 52760 1 76 . GLU . 52760 1 77 . LEU . 52760 1 78 . VAL . 52760 1 79 . GLN . 52760 1 80 . TYR . 52760 1 81 . TYR . 52760 1 82 . MET . 52760 1 83 . GLU . 52760 1 84 . HIS . 52760 1 85 . HIS . 52760 1 86 . GLY . 52760 1 87 . GLN . 52760 1 88 . LEU . 52760 1 89 . LYS . 52760 1 90 . GLU . 52760 1 91 . LYS . 52760 1 92 . ASN . 52760 1 93 . GLY . 52760 1 94 . ASP . 52760 1 95 . VAL . 52760 1 96 . ILE . 52760 1 97 . GLU . 52760 1 98 . LEU . 52760 1 99 . LYS . 52760 1 100 . TYR . 52760 1 101 . PRO . 52760 1 102 . LEU . 52760 1 103 . ASN . 52760 1 104 . CYS . 52760 1 105 . ALA . 52760 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 52760 1 . THR 2 2 52760 1 . SER 3 3 52760 1 . ARG 4 4 52760 1 . ARG 5 5 52760 1 . TRP 6 6 52760 1 . PHE 7 7 52760 1 . HIS 8 8 52760 1 . PRO 9 9 52760 1 . ASN 10 10 52760 1 . ILE 11 11 52760 1 . THR 12 12 52760 1 . GLY 13 13 52760 1 . VAL 14 14 52760 1 . GLU 15 15 52760 1 . ALA 16 16 52760 1 . GLU 17 17 52760 1 . ASN 18 18 52760 1 . LEU 19 19 52760 1 . LEU 20 20 52760 1 . LEU 21 21 52760 1 . THR 22 22 52760 1 . ARG 23 23 52760 1 . GLY 24 24 52760 1 . VAL 25 25 52760 1 . ASP 26 26 52760 1 . GLY 27 27 52760 1 . SER 28 28 52760 1 . PHE 29 29 52760 1 . LEU 30 30 52760 1 . ALA 31 31 52760 1 . ARG 32 32 52760 1 . PRO 33 33 52760 1 . SER 34 34 52760 1 . LYS 35 35 52760 1 . SER 36 36 52760 1 . ASN 37 37 52760 1 . PRO 38 38 52760 1 . GLY 39 39 52760 1 . ASP 40 40 52760 1 . PHE 41 41 52760 1 . ALA 42 42 52760 1 . LEU 43 43 52760 1 . SER 44 44 52760 1 . VAL 45 45 52760 1 . ARG 46 46 52760 1 . ARG 47 47 52760 1 . ASN 48 48 52760 1 . GLY 49 49 52760 1 . ALA 50 50 52760 1 . VAL 51 51 52760 1 . THR 52 52 52760 1 . HIS 53 53 52760 1 . ILE 54 54 52760 1 . LYS 55 55 52760 1 . ILE 56 56 52760 1 . GLN 57 57 52760 1 . ASN 58 58 52760 1 . THR 59 59 52760 1 . GLY 60 60 52760 1 . ASP 61 61 52760 1 . TYR 62 62 52760 1 . TYR 63 63 52760 1 . ASP 64 64 52760 1 . LEU 65 65 52760 1 . TYR 66 66 52760 1 . GLY 67 67 52760 1 . GLY 68 68 52760 1 . GLU 69 69 52760 1 . LYS 70 70 52760 1 . PHE 71 71 52760 1 . ALA 72 72 52760 1 . THR 73 73 52760 1 . LEU 74 74 52760 1 . ALA 75 75 52760 1 . GLU 76 76 52760 1 . LEU 77 77 52760 1 . VAL 78 78 52760 1 . GLN 79 79 52760 1 . TYR 80 80 52760 1 . TYR 81 81 52760 1 . MET 82 82 52760 1 . GLU 83 83 52760 1 . HIS 84 84 52760 1 . HIS 85 85 52760 1 . GLY 86 86 52760 1 . GLN 87 87 52760 1 . LEU 88 88 52760 1 . LYS 89 89 52760 1 . GLU 90 90 52760 1 . LYS 91 91 52760 1 . ASN 92 92 52760 1 . GLY 93 93 52760 1 . ASP 94 94 52760 1 . VAL 95 95 52760 1 . ILE 96 96 52760 1 . GLU 97 97 52760 1 . LEU 98 98 52760 1 . LYS 99 99 52760 1 . TYR 100 100 52760 1 . PRO 101 101 52760 1 . LEU 102 102 52760 1 . ASN 103 103 52760 1 . CYS 104 104 52760 1 . ALA 105 105 52760 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52760 _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 ; QVEXLDLDLD ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 10 _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 'X is phosphotyrosine' _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 . GLN . 52760 2 2 . VAL . 52760 2 3 . GLU . 52760 2 4 . PTR . 52760 2 5 . LEU . 52760 2 6 . ASP . 52760 2 7 . LEU . 52760 2 8 . ASP . 52760 2 9 . LEU . 52760 2 10 . ASP . 52760 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 . GLN 1 1 52760 2 . VAL 2 2 52760 2 . GLU 3 3 52760 2 . PTR 4 4 52760 2 . LEU 5 5 52760 2 . ASP 6 6 52760 2 . LEU 7 7 52760 2 . ASP 8 8 52760 2 . LEU 9 9 52760 2 . ASP 10 10 52760 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 52760 _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 . . . . . . . . . . . . . 52760 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52760 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 52760 _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 . . pET-28a(+) . . . 52760 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'T7 pET-17b' . . . 52760 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 52760 _Chem_comp.ID PTR _Chem_comp.Provenance PDB _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PTR _Chem_comp.PDB_code PTR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 17 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 52760 PTR InChI=1S/C9H12NO6P/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 52760 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 52760 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 52760 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 52760 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52760 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52760 PTR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 52760 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 52760 PTR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 52760 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 52760 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 52760 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 52760 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 52760 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 52760 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 52760 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 52760 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 52760 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 52760 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 52760 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 52760 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 52760 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 52760 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 52760 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 52760 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 52760 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 52760 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 52760 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 52760 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 52760 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 52760 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 52760 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 52760 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 52760 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 52760 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 52760 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 52760 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 52760 PTR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52760 PTR 2 . SING N H N N 2 . 52760 PTR 3 . SING N HN2 N N 3 . 52760 PTR 4 . SING CA C N N 4 . 52760 PTR 5 . SING CA CB N N 5 . 52760 PTR 6 . SING CA HA N N 6 . 52760 PTR 7 . DOUB C O N N 7 . 52760 PTR 8 . SING C OXT N N 8 . 52760 PTR 9 . SING OXT HXT N N 9 . 52760 PTR 10 . SING CB CG N N 10 . 52760 PTR 11 . SING CB HB2 N N 11 . 52760 PTR 12 . SING CB HB3 N N 12 . 52760 PTR 13 . DOUB CG CD1 Y N 13 . 52760 PTR 14 . SING CG CD2 Y N 14 . 52760 PTR 15 . SING CD1 CE1 Y N 15 . 52760 PTR 16 . SING CD1 HD1 N N 16 . 52760 PTR 17 . DOUB CD2 CE2 Y N 17 . 52760 PTR 18 . SING CD2 HD2 N N 18 . 52760 PTR 19 . DOUB CE1 CZ Y N 19 . 52760 PTR 20 . SING CE1 HE1 N N 20 . 52760 PTR 21 . SING CE2 CZ Y N 21 . 52760 PTR 22 . SING CE2 HE2 N N 22 . 52760 PTR 23 . SING CZ OH N N 23 . 52760 PTR 24 . SING OH P N N 24 . 52760 PTR 25 . DOUB P O1P N N 25 . 52760 PTR 26 . SING P O2P N N 26 . 52760 PTR 27 . SING P O3P N N 27 . 52760 PTR 28 . SING O2P HO2P N N 28 . 52760 PTR 29 . SING O3P HO3P N N 29 . 52760 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52760 _Sample.ID 1 _Sample.Name '13C, 15N labeled GAB1 bound T42A-NSH2' _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 'T42A-NSH2 GAB1' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.1 1.0 1.2 mM . . . . 52760 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52760 _Sample.ID 2 _Sample.Name '15N labeled GAB1 bound T42A-NSH2' _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 'T42A-NSH2 GAB1' '[U-99% 15N]' . . 1 $entity_1 . . 1.1 1.0 1.2 mM . . . . 52760 2 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 52760 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'T42A GAB1' _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 6.5 . pH 52760 1 pressure 1 . atm 52760 1 temperature 298 . K 52760 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52760 _Software.ID 1 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52760 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52760 _Software.ID 2 _Software.Type . _Software.Name NMRbox _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52760 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52760 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52760 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52760 _Software.ID 4 _Software.Type . _Software.Name Relax _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52760 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52760 _Software.ID 5 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52760 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 52760 _Software.ID 6 _Software.Type . _Software.Name PyMOL _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52760 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 52760 _Software.ID 7 _Software.Type . _Software.Name ChemEx _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52760 7 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 52760 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'BRUKER AVANCE III 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52760 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'BRUKER US2 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model US2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52760 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'BRUKER AVANCE III 900' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52760 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52760 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52760 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52760 1 5 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 1 6 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 1 7 '1H-15N heteronoe' no . yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 1 8 '15N CPMG' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 1 9 '15N CEST' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52760 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 52760 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name REF _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52760 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52760 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52760 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 52760 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of N-term-GAB1 bound T42A NSH2' _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' . . . 52760 1 2 '3D HNCA' . . . 52760 1 3 '3D CBCA(CO)NH' . . . 52760 1 4 '3D HNCACB' . . . 52760 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 . . 52760 1 2 $software_2 . . 52760 1 3 $software_3 . . 52760 1 5 $software_5 . . 52760 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET H H 1 8.298 0.001 . . . . . . . 1 M H . 52760 1 2 . 1 . 1 1 1 MET CA C 13 55.899 0.003 . . . . . . . 1 M CA . 52760 1 3 . 1 . 1 1 1 MET CB C 13 32.729 0.025 . . . . . . . 1 M CB . 52760 1 4 . 1 . 1 1 1 MET N N 15 120.014 0.004 . . . . . . . 1 M N . 52760 1 5 . 1 . 1 2 2 THR H H 1 8.010 0.001 . . . . . . . 2 T H . 52760 1 6 . 1 . 1 2 2 THR CA C 13 62.290 0.022 . . . . . . . 2 T CA . 52760 1 7 . 1 . 1 2 2 THR CB C 13 69.513 0.008 . . . . . . . 2 T CB . 52760 1 8 . 1 . 1 2 2 THR N N 15 114.026 0.005 . . . . . . . 2 T N . 52760 1 9 . 1 . 1 3 3 SER H H 1 7.725 0.001 . . . . . . . 3 S H . 52760 1 10 . 1 . 1 3 3 SER CA C 13 58.258 0.017 . . . . . . . 3 S CA . 52760 1 11 . 1 . 1 3 3 SER CB C 13 63.801 0.006 . . . . . . . 3 S CB . 52760 1 12 . 1 . 1 3 3 SER N N 15 116.600 0.010 . . . . . . . 3 S N . 52760 1 13 . 1 . 1 4 4 ARG H H 1 8.088 0.001 . . . . . . . 4 R H . 52760 1 14 . 1 . 1 4 4 ARG CA C 13 55.346 0.006 . . . . . . . 4 R CA . 52760 1 15 . 1 . 1 4 4 ARG CB C 13 29.538 0.009 . . . . . . . 4 R CB . 52760 1 16 . 1 . 1 4 4 ARG N N 15 121.883 0.012 . . . . . . . 4 R N . 52760 1 17 . 1 . 1 5 5 ARG H H 1 8.249 0.001 . . . . . . . 5 R H . 52760 1 18 . 1 . 1 5 5 ARG CA C 13 57.911 0.013 . . . . . . . 5 R CA . 52760 1 19 . 1 . 1 5 5 ARG CB C 13 29.773 0.034 . . . . . . . 5 R CB . 52760 1 20 . 1 . 1 5 5 ARG N N 15 119.164 0.005 . . . . . . . 5 R N . 52760 1 21 . 1 . 1 6 6 TRP H H 1 6.299 0.001 . . . . . . . 6 W H . 52760 1 22 . 1 . 1 6 6 TRP CA C 13 54.738 0.009 . . . . . . . 6 W CA . 52760 1 23 . 1 . 1 6 6 TRP CB C 13 29.530 0.033 . . . . . . . 6 W CB . 52760 1 24 . 1 . 1 6 6 TRP N N 15 110.824 0.010 . . . . . . . 6 W N . 52760 1 25 . 1 . 1 7 7 PHE H H 1 7.588 0.001 . . . . . . . 7 F H . 52760 1 26 . 1 . 1 7 7 PHE CA C 13 57.091 0.008 . . . . . . . 7 F CA . 52760 1 27 . 1 . 1 7 7 PHE CB C 13 39.372 0.009 . . . . . . . 7 F CB . 52760 1 28 . 1 . 1 7 7 PHE N N 15 123.786 0.008 . . . . . . . 7 F N . 52760 1 29 . 1 . 1 8 8 HIS H H 1 8.613 0.001 . . . . . . . 8 H H . 52760 1 30 . 1 . 1 8 8 HIS CA C 13 52.348 0.000 . . . . . . . 8 H CA . 52760 1 31 . 1 . 1 8 8 HIS CB C 13 33.047 0.000 . . . . . . . 8 H CB . 52760 1 32 . 1 . 1 8 8 HIS N N 15 129.693 0.010 . . . . . . . 8 H N . 52760 1 33 . 1 . 1 9 9 PRO CA C 13 63.628 0.005 . . . . . . . 9 P CA . 52760 1 34 . 1 . 1 9 9 PRO CB C 13 32.819 0.005 . . . . . . . 9 P CB . 52760 1 35 . 1 . 1 10 10 ASN H H 1 8.454 0.001 . . . . . . . 10 N H . 52760 1 36 . 1 . 1 10 10 ASN CA C 13 53.765 0.007 . . . . . . . 10 N CA . 52760 1 37 . 1 . 1 10 10 ASN CB C 13 39.358 0.010 . . . . . . . 10 N CB . 52760 1 38 . 1 . 1 10 10 ASN N N 15 113.378 0.009 . . . . . . . 10 N N . 52760 1 39 . 1 . 1 11 11 ILE H H 1 6.671 0.003 . . . . . . . 11 I H . 52760 1 40 . 1 . 1 11 11 ILE CA C 13 60.287 0.081 . . . . . . . 11 I CA . 52760 1 41 . 1 . 1 11 11 ILE CB C 13 41.503 0.009 . . . . . . . 11 I CB . 52760 1 42 . 1 . 1 11 11 ILE N N 15 113.159 0.011 . . . . . . . 11 I N . 52760 1 43 . 1 . 1 12 12 THR H H 1 8.278 0.001 . . . . . . . 12 T H . 52760 1 44 . 1 . 1 12 12 THR CA C 13 60.137 0.021 . . . . . . . 12 T CA . 52760 1 45 . 1 . 1 12 12 THR CB C 13 71.924 0.005 . . . . . . . 12 T CB . 52760 1 46 . 1 . 1 12 12 THR N N 15 112.381 0.011 . . . . . . . 12 T N . 52760 1 47 . 1 . 1 13 13 GLY H H 1 10.049 0.001 . . . . . . . 13 G H . 52760 1 48 . 1 . 1 13 13 GLY CA C 13 47.449 0.005 . . . . . . . 13 G CA . 52760 1 49 . 1 . 1 13 13 GLY N N 15 109.622 0.010 . . . . . . . 13 G N . 52760 1 50 . 1 . 1 14 14 VAL H H 1 7.665 0.016 . . . . . . . 14 V H . 52760 1 51 . 1 . 1 14 14 VAL CA C 13 66.012 0.017 . . . . . . . 14 V CA . 52760 1 52 . 1 . 1 14 14 VAL CB C 13 31.987 0.011 . . . . . . . 14 V CB . 52760 1 53 . 1 . 1 14 14 VAL N N 15 120.636 0.015 . . . . . . . 14 V N . 52760 1 54 . 1 . 1 15 15 GLU H H 1 7.351 0.001 . . . . . . . 15 E H . 52760 1 55 . 1 . 1 15 15 GLU CA C 13 59.270 0.008 . . . . . . . 15 E CA . 52760 1 56 . 1 . 1 15 15 GLU CB C 13 29.909 0.004 . . . . . . . 15 E CB . 52760 1 57 . 1 . 1 15 15 GLU N N 15 120.915 0.007 . . . . . . . 15 E N . 52760 1 58 . 1 . 1 16 16 ALA H H 1 8.599 0.002 . . . . . . . 16 A H . 52760 1 59 . 1 . 1 16 16 ALA CA C 13 55.096 0.003 . . . . . . . 16 A CA . 52760 1 60 . 1 . 1 16 16 ALA CB C 13 19.114 0.004 . . . . . . . 16 A CB . 52760 1 61 . 1 . 1 16 16 ALA N N 15 121.168 0.012 . . . . . . . 16 A N . 52760 1 62 . 1 . 1 17 17 GLU H H 1 7.971 0.001 . . . . . . . 17 E H . 52760 1 63 . 1 . 1 17 17 GLU CA C 13 60.103 0.004 . . . . . . . 17 E CA . 52760 1 64 . 1 . 1 17 17 GLU CB C 13 28.689 0.008 . . . . . . . 17 E CB . 52760 1 65 . 1 . 1 17 17 GLU N N 15 116.953 0.006 . . . . . . . 17 E N . 52760 1 66 . 1 . 1 18 18 ASN H H 1 7.384 0.001 . . . . . . . 18 N H . 52760 1 67 . 1 . 1 18 18 ASN CA C 13 57.014 0.011 . . . . . . . 18 N CA . 52760 1 68 . 1 . 1 18 18 ASN CB C 13 38.806 0.008 . . . . . . . 18 N CB . 52760 1 69 . 1 . 1 18 18 ASN N N 15 115.927 0.009 . . . . . . . 18 N N . 52760 1 70 . 1 . 1 19 19 LEU H H 1 8.362 0.001 . . . . . . . 19 L H . 52760 1 71 . 1 . 1 19 19 LEU CA C 13 58.359 0.002 . . . . . . . 19 L CA . 52760 1 72 . 1 . 1 19 19 LEU CB C 13 42.709 0.042 . . . . . . . 19 L CB . 52760 1 73 . 1 . 1 19 19 LEU N N 15 121.714 0.004 . . . . . . . 19 L N . 52760 1 74 . 1 . 1 20 20 LEU H H 1 8.286 0.001 . . . . . . . 20 L H . 52760 1 75 . 1 . 1 20 20 LEU CA C 13 58.044 0.027 . . . . . . . 20 L CA . 52760 1 76 . 1 . 1 20 20 LEU CB C 13 42.629 0.016 . . . . . . . 20 L CB . 52760 1 77 . 1 . 1 20 20 LEU N N 15 118.430 0.007 . . . . . . . 20 L N . 52760 1 78 . 1 . 1 21 21 LEU H H 1 8.223 0.001 . . . . . . . 21 L H . 52760 1 79 . 1 . 1 21 21 LEU CA C 13 57.012 0.007 . . . . . . . 21 L CA . 52760 1 80 . 1 . 1 21 21 LEU CB C 13 41.451 0.009 . . . . . . . 21 L CB . 52760 1 81 . 1 . 1 21 21 LEU N N 15 117.521 0.007 . . . . . . . 21 L N . 52760 1 82 . 1 . 1 22 22 THR H H 1 7.617 0.001 . . . . . . . 22 T H . 52760 1 83 . 1 . 1 22 22 THR CA C 13 63.764 0.012 . . . . . . . 22 T CA . 52760 1 84 . 1 . 1 22 22 THR CB C 13 70.548 0.002 . . . . . . . 22 T CB . 52760 1 85 . 1 . 1 22 22 THR N N 15 109.074 0.008 . . . . . . . 22 T N . 52760 1 86 . 1 . 1 23 23 ARG H H 1 8.392 0.001 . . . . . . . 23 R H . 52760 1 87 . 1 . 1 23 23 ARG CA C 13 55.657 0.015 . . . . . . . 23 R CA . 52760 1 88 . 1 . 1 23 23 ARG CB C 13 32.026 0.011 . . . . . . . 23 R CB . 52760 1 89 . 1 . 1 23 23 ARG N N 15 118.606 0.004 . . . . . . . 23 R N . 52760 1 90 . 1 . 1 24 24 GLY H H 1 6.973 0.002 . . . . . . . 24 G H . 52760 1 91 . 1 . 1 24 24 GLY CA C 13 43.783 0.005 . . . . . . . 24 G CA . 52760 1 92 . 1 . 1 24 24 GLY N N 15 106.546 0.004 . . . . . . . 24 G N . 52760 1 93 . 1 . 1 25 25 VAL H H 1 8.860 0.000 . . . . . . . 25 V H . 52760 1 94 . 1 . 1 25 25 VAL CA C 13 58.995 0.062 . . . . . . . 25 V CA . 52760 1 95 . 1 . 1 25 25 VAL CB C 13 35.899 0.059 . . . . . . . 25 V CB . 52760 1 96 . 1 . 1 25 25 VAL N N 15 109.849 0.007 . . . . . . . 25 V N . 52760 1 97 . 1 . 1 26 26 ASP H H 1 8.885 0.002 . . . . . . . 26 D H . 52760 1 98 . 1 . 1 26 26 ASP CA C 13 57.811 0.002 . . . . . . . 26 D CA . 52760 1 99 . 1 . 1 26 26 ASP CB C 13 38.857 0.009 . . . . . . . 26 D CB . 52760 1 100 . 1 . 1 26 26 ASP N N 15 123.219 0.035 . . . . . . . 26 D N . 52760 1 101 . 1 . 1 27 27 GLY H H 1 8.649 0.001 . . . . . . . 27 G H . 52760 1 102 . 1 . 1 27 27 GLY CA C 13 44.895 0.007 . . . . . . . 27 G CA . 52760 1 103 . 1 . 1 27 27 GLY N N 15 113.104 0.006 . . . . . . . 27 G N . 52760 1 104 . 1 . 1 28 28 SER H H 1 9.299 0.001 . . . . . . . 28 S H . 52760 1 105 . 1 . 1 28 28 SER CA C 13 60.643 0.012 . . . . . . . 28 S CA . 52760 1 106 . 1 . 1 28 28 SER CB C 13 64.466 0.005 . . . . . . . 28 S CB . 52760 1 107 . 1 . 1 28 28 SER N N 15 122.274 0.009 . . . . . . . 28 S N . 52760 1 108 . 1 . 1 29 29 PHE H H 1 8.087 0.001 . . . . . . . 29 F H . 52760 1 109 . 1 . 1 29 29 PHE CA C 13 55.731 0.010 . . . . . . . 29 F CA . 52760 1 110 . 1 . 1 29 29 PHE CB C 13 44.166 0.010 . . . . . . . 29 F CB . 52760 1 111 . 1 . 1 29 29 PHE N N 15 116.913 0.009 . . . . . . . 29 F N . 52760 1 112 . 1 . 1 30 30 LEU H H 1 9.080 0.001 . . . . . . . 30 L H . 52760 1 113 . 1 . 1 30 30 LEU CA C 13 54.165 0.000 . . . . . . . 30 L CA . 52760 1 114 . 1 . 1 30 30 LEU CB C 13 45.015 0.004 . . . . . . . 30 L CB . 52760 1 115 . 1 . 1 30 30 LEU N N 15 114.856 0.007 . . . . . . . 30 L N . 52760 1 116 . 1 . 1 31 31 ALA H H 1 9.492 0.001 . . . . . . . 31 A H . 52760 1 117 . 1 . 1 31 31 ALA CA C 13 49.993 0.003 . . . . . . . 31 A CA . 52760 1 118 . 1 . 1 31 31 ALA CB C 13 23.800 0.000 . . . . . . . 31 A CB . 52760 1 119 . 1 . 1 31 31 ALA N N 15 121.862 0.008 . . . . . . . 31 A N . 52760 1 120 . 1 . 1 32 32 ARG H H 1 9.171 0.001 . . . . . . . 32 R H . 52760 1 121 . 1 . 1 32 32 ARG CA C 13 54.447 0.000 . . . . . . . 32 R CA . 52760 1 122 . 1 . 1 32 32 ARG CB C 13 29.696 0.000 . . . . . . . 32 R CB . 52760 1 123 . 1 . 1 32 32 ARG N N 15 116.871 0.008 . . . . . . . 32 R N . 52760 1 124 . 1 . 1 33 33 PRO CA C 13 63.207 0.012 . . . . . . . 33 P CA . 52760 1 125 . 1 . 1 33 33 PRO CB C 13 32.451 0.013 . . . . . . . 33 P CB . 52760 1 126 . 1 . 1 34 34 SER H H 1 7.528 0.001 . . . . . . . 34 S H . 52760 1 127 . 1 . 1 34 34 SER CA C 13 56.935 0.000 . . . . . . . 34 S CA . 52760 1 128 . 1 . 1 34 34 SER CB C 13 64.188 0.000 . . . . . . . 34 S CB . 52760 1 129 . 1 . 1 34 34 SER N N 15 115.796 0.007 . . . . . . . 34 S N . 52760 1 130 . 1 . 1 35 35 LYS CA C 13 56.215 0.014 . . . . . . . 35 K CA . 52760 1 131 . 1 . 1 35 35 LYS CB C 13 32.683 0.007 . . . . . . . 35 K CB . 52760 1 132 . 1 . 1 36 36 SER H H 1 8.810 0.001 . . . . . . . 36 S H . 52760 1 133 . 1 . 1 36 36 SER CA C 13 61.022 0.000 . . . . . . . 36 S CA . 52760 1 134 . 1 . 1 36 36 SER CB C 13 63.263 0.010 . . . . . . . 36 S CB . 52760 1 135 . 1 . 1 36 36 SER N N 15 115.708 0.006 . . . . . . . 36 S N . 52760 1 136 . 1 . 1 37 37 ASN H H 1 7.773 0.001 . . . . . . . 37 N H . 52760 1 137 . 1 . 1 37 37 ASN CA C 13 50.514 0.000 . . . . . . . 37 N CA . 52760 1 138 . 1 . 1 37 37 ASN CB C 13 39.541 0.000 . . . . . . . 37 N CB . 52760 1 139 . 1 . 1 37 37 ASN N N 15 121.288 0.008 . . . . . . . 37 N N . 52760 1 140 . 1 . 1 38 38 PRO CA C 13 64.440 0.006 . . . . . . . 38 P CA . 52760 1 141 . 1 . 1 38 38 PRO CB C 13 31.572 0.010 . . . . . . . 38 P CB . 52760 1 142 . 1 . 1 39 39 GLY H H 1 8.732 0.002 . . . . . . . 39 G H . 52760 1 143 . 1 . 1 39 39 GLY CA C 13 45.480 0.009 . . . . . . . 39 G CA . 52760 1 144 . 1 . 1 39 39 GLY N N 15 115.691 0.010 . . . . . . . 39 G N . 52760 1 145 . 1 . 1 40 40 ASP H H 1 7.968 0.002 . . . . . . . 40 D H . 52760 1 146 . 1 . 1 40 40 ASP CA C 13 54.001 0.006 . . . . . . . 40 D CA . 52760 1 147 . 1 . 1 40 40 ASP CB C 13 41.808 0.009 . . . . . . . 40 D CB . 52760 1 148 . 1 . 1 40 40 ASP N N 15 118.818 0.007 . . . . . . . 40 D N . 52760 1 149 . 1 . 1 41 41 PHE H H 1 8.896 0.001 . . . . . . . 41 F H . 52760 1 150 . 1 . 1 41 41 PHE CA C 13 57.173 0.001 . . . . . . . 41 F CA . 52760 1 151 . 1 . 1 41 41 PHE CB C 13 44.519 0.007 . . . . . . . 41 F CB . 52760 1 152 . 1 . 1 41 41 PHE N N 15 116.372 0.008 . . . . . . . 41 F N . 52760 1 153 . 1 . 1 42 42 ALA H H 1 9.653 0.001 . . . . . . . 42 A H . 52760 1 154 . 1 . 1 42 42 ALA CA C 13 51.674 0.006 . . . . . . . 42 A CA . 52760 1 155 . 1 . 1 42 42 ALA CB C 13 22.177 0.002 . . . . . . . 42 A CB . 52760 1 156 . 1 . 1 42 42 ALA N N 15 121.986 0.008 . . . . . . . 42 A N . 52760 1 157 . 1 . 1 43 43 LEU H H 1 9.371 0.001 . . . . . . . 43 L H . 52760 1 158 . 1 . 1 43 43 LEU CA C 13 53.289 0.004 . . . . . . . 43 L CA . 52760 1 159 . 1 . 1 43 43 LEU CB C 13 45.694 0.002 . . . . . . . 43 L CB . 52760 1 160 . 1 . 1 43 43 LEU N N 15 119.275 0.009 . . . . . . . 43 L N . 52760 1 161 . 1 . 1 44 44 SER H H 1 8.979 0.001 . . . . . . . 44 S H . 52760 1 162 . 1 . 1 44 44 SER CA C 13 58.893 0.093 . . . . . . . 44 S CA . 52760 1 163 . 1 . 1 44 44 SER CB C 13 65.599 0.001 . . . . . . . 44 S CB . 52760 1 164 . 1 . 1 44 44 SER N N 15 119.373 0.008 . . . . . . . 44 S N . 52760 1 165 . 1 . 1 45 45 VAL H H 1 8.888 0.003 . . . . . . . 45 V H . 52760 1 166 . 1 . 1 45 45 VAL CA C 13 60.050 0.011 . . . . . . . 45 V CA . 52760 1 167 . 1 . 1 45 45 VAL CB C 13 35.777 0.029 . . . . . . . 45 V CB . 52760 1 168 . 1 . 1 45 45 VAL N N 15 123.275 0.037 . . . . . . . 45 V N . 52760 1 169 . 1 . 1 46 46 ARG H H 1 9.147 0.002 . . . . . . . 46 R H . 52760 1 170 . 1 . 1 46 46 ARG CA C 13 54.693 0.015 . . . . . . . 46 R CA . 52760 1 171 . 1 . 1 46 46 ARG CB C 13 31.936 0.008 . . . . . . . 46 R CB . 52760 1 172 . 1 . 1 46 46 ARG N N 15 128.371 0.010 . . . . . . . 46 R N . 52760 1 173 . 1 . 1 47 47 ARG H H 1 9.355 0.001 . . . . . . . 47 R H . 52760 1 174 . 1 . 1 47 47 ARG CA C 13 55.336 0.013 . . . . . . . 47 R CA . 52760 1 175 . 1 . 1 47 47 ARG CB C 13 33.126 0.008 . . . . . . . 47 R CB . 52760 1 176 . 1 . 1 47 47 ARG N N 15 130.548 0.008 . . . . . . . 47 R N . 52760 1 177 . 1 . 1 48 48 ASN H H 1 9.192 0.001 . . . . . . . 48 N H . 52760 1 178 . 1 . 1 48 48 ASN CA C 13 54.489 0.010 . . . . . . . 48 N CA . 52760 1 179 . 1 . 1 48 48 ASN CB C 13 37.593 0.010 . . . . . . . 48 N CB . 52760 1 180 . 1 . 1 48 48 ASN N N 15 125.200 0.007 . . . . . . . 48 N N . 52760 1 181 . 1 . 1 49 49 GLY H H 1 9.538 0.000 . . . . . . . 49 G H . 52760 1 182 . 1 . 1 49 49 GLY CA C 13 46.004 0.005 . . . . . . . 49 G CA . 52760 1 183 . 1 . 1 49 49 GLY N N 15 105.982 0.011 . . . . . . . 49 G N . 52760 1 184 . 1 . 1 50 50 ALA H H 1 7.937 0.001 . . . . . . . 50 A H . 52760 1 185 . 1 . 1 50 50 ALA CA C 13 50.370 0.006 . . . . . . . 50 A CA . 52760 1 186 . 1 . 1 50 50 ALA CB C 13 22.226 0.002 . . . . . . . 50 A CB . 52760 1 187 . 1 . 1 50 50 ALA N N 15 122.708 0.007 . . . . . . . 50 A N . 52760 1 188 . 1 . 1 51 51 VAL H H 1 8.693 0.000 . . . . . . . 51 V H . 52760 1 189 . 1 . 1 51 51 VAL CA C 13 61.368 0.008 . . . . . . . 51 V CA . 52760 1 190 . 1 . 1 51 51 VAL CB C 13 33.757 0.008 . . . . . . . 51 V CB . 52760 1 191 . 1 . 1 51 51 VAL N N 15 119.780 0.009 . . . . . . . 51 V N . 52760 1 192 . 1 . 1 52 52 THR H H 1 8.639 0.002 . . . . . . . 52 T H . 52760 1 193 . 1 . 1 52 52 THR CA C 13 59.851 0.015 . . . . . . . 52 T CA . 52760 1 194 . 1 . 1 52 52 THR CB C 13 71.530 0.020 . . . . . . . 52 T CB . 52760 1 195 . 1 . 1 52 52 THR N N 15 121.168 0.010 . . . . . . . 52 T N . 52760 1 196 . 1 . 1 53 53 HIS H H 1 8.247 0.001 . . . . . . . 53 H H . 52760 1 197 . 1 . 1 53 53 HIS CA C 13 54.753 0.012 . . . . . . . 53 H CA . 52760 1 198 . 1 . 1 53 53 HIS CB C 13 34.976 0.002 . . . . . . . 53 H CB . 52760 1 199 . 1 . 1 53 53 HIS N N 15 119.403 0.010 . . . . . . . 53 H N . 52760 1 200 . 1 . 1 54 54 ILE H H 1 9.601 0.002 . . . . . . . 54 I H . 52760 1 201 . 1 . 1 54 54 ILE CA C 13 59.960 0.003 . . . . . . . 54 I CA . 52760 1 202 . 1 . 1 54 54 ILE CB C 13 43.684 0.007 . . . . . . . 54 I CB . 52760 1 203 . 1 . 1 54 54 ILE N N 15 122.523 0.014 . . . . . . . 54 I N . 52760 1 204 . 1 . 1 55 55 LYS H H 1 8.875 0.002 . . . . . . . 55 K H . 52760 1 205 . 1 . 1 55 55 LYS CA C 13 57.553 0.004 . . . . . . . 55 K CA . 52760 1 206 . 1 . 1 55 55 LYS CB C 13 33.709 0.014 . . . . . . . 55 K CB . 52760 1 207 . 1 . 1 55 55 LYS N N 15 128.172 0.013 . . . . . . . 55 K N . 52760 1 208 . 1 . 1 56 56 ILE H H 1 8.525 0.002 . . . . . . . 56 I H . 52760 1 209 . 1 . 1 56 56 ILE CA C 13 60.116 0.005 . . . . . . . 56 I CA . 52760 1 210 . 1 . 1 56 56 ILE CB C 13 40.507 0.004 . . . . . . . 56 I CB . 52760 1 211 . 1 . 1 56 56 ILE N N 15 122.394 0.018 . . . . . . . 56 I N . 52760 1 212 . 1 . 1 57 57 GLN H H 1 8.512 0.001 . . . . . . . 57 Q H . 52760 1 213 . 1 . 1 57 57 GLN CA C 13 55.683 0.005 . . . . . . . 57 Q CA . 52760 1 214 . 1 . 1 57 57 GLN CB C 13 28.152 0.007 . . . . . . . 57 Q CB . 52760 1 215 . 1 . 1 57 57 GLN N N 15 128.733 0.005 . . . . . . . 57 Q N . 52760 1 216 . 1 . 1 58 58 ASN H H 1 8.061 0.002 . . . . . . . 58 N H . 52760 1 217 . 1 . 1 58 58 ASN CA C 13 50.467 0.006 . . . . . . . 58 N CA . 52760 1 218 . 1 . 1 58 58 ASN CB C 13 40.260 0.009 . . . . . . . 58 N CB . 52760 1 219 . 1 . 1 58 58 ASN N N 15 122.624 0.008 . . . . . . . 58 N N . 52760 1 220 . 1 . 1 59 59 THR H H 1 7.909 0.001 . . . . . . . 59 T H . 52760 1 221 . 1 . 1 59 59 THR CA C 13 61.463 0.011 . . . . . . . 59 T CA . 52760 1 222 . 1 . 1 59 59 THR CB C 13 70.050 0.005 . . . . . . . 59 T CB . 52760 1 223 . 1 . 1 59 59 THR N N 15 113.553 0.007 . . . . . . . 59 T N . 52760 1 224 . 1 . 1 60 60 GLY H H 1 7.850 0.001 . . . . . . . 60 G H . 52760 1 225 . 1 . 1 60 60 GLY CA C 13 45.617 0.008 . . . . . . . 60 G CA . 52760 1 226 . 1 . 1 60 60 GLY N N 15 112.749 0.003 . . . . . . . 60 G N . 52760 1 227 . 1 . 1 61 61 ASP H H 1 7.312 0.001 . . . . . . . 61 D H . 52760 1 228 . 1 . 1 61 61 ASP CA C 13 54.637 0.012 . . . . . . . 61 D CA . 52760 1 229 . 1 . 1 61 61 ASP CB C 13 43.002 0.009 . . . . . . . 61 D CB . 52760 1 230 . 1 . 1 61 61 ASP N N 15 117.066 0.006 . . . . . . . 61 D N . 52760 1 231 . 1 . 1 62 62 TYR H H 1 7.105 0.001 . . . . . . . 62 Y H . 52760 1 232 . 1 . 1 62 62 TYR CA C 13 56.770 0.007 . . . . . . . 62 Y CA . 52760 1 233 . 1 . 1 62 62 TYR CB C 13 39.800 0.010 . . . . . . . 62 Y CB . 52760 1 234 . 1 . 1 62 62 TYR N N 15 114.007 0.010 . . . . . . . 62 Y N . 52760 1 235 . 1 . 1 63 63 TYR H H 1 9.559 0.001 . . . . . . . 63 Y H . 52760 1 236 . 1 . 1 63 63 TYR CA C 13 55.945 0.008 . . . . . . . 63 Y CA . 52760 1 237 . 1 . 1 63 63 TYR CB C 13 41.972 0.012 . . . . . . . 63 Y CB . 52760 1 238 . 1 . 1 63 63 TYR N N 15 117.787 0.008 . . . . . . . 63 Y N . 52760 1 239 . 1 . 1 64 64 ASP H H 1 8.964 0.001 . . . . . . . 64 D H . 52760 1 240 . 1 . 1 64 64 ASP CA C 13 53.776 0.004 . . . . . . . 64 D CA . 52760 1 241 . 1 . 1 64 64 ASP CB C 13 42.503 0.012 . . . . . . . 64 D CB . 52760 1 242 . 1 . 1 64 64 ASP N N 15 121.241 0.008 . . . . . . . 64 D N . 52760 1 243 . 1 . 1 65 65 LEU H H 1 7.317 0.001 . . . . . . . 65 L H . 52760 1 244 . 1 . 1 65 65 LEU CA C 13 52.987 0.013 . . . . . . . 65 L CA . 52760 1 245 . 1 . 1 65 65 LEU CB C 13 40.087 0.010 . . . . . . . 65 L CB . 52760 1 246 . 1 . 1 65 65 LEU N N 15 117.835 0.005 . . . . . . . 65 L N . 52760 1 247 . 1 . 1 66 66 TYR H H 1 8.403 0.001 . . . . . . . 66 Y H . 52760 1 248 . 1 . 1 66 66 TYR CA C 13 61.942 0.012 . . . . . . . 66 Y CA . 52760 1 249 . 1 . 1 66 66 TYR CB C 13 34.429 0.013 . . . . . . . 66 Y CB . 52760 1 250 . 1 . 1 66 66 TYR N N 15 116.247 0.008 . . . . . . . 66 Y N . 52760 1 251 . 1 . 1 67 67 GLY H H 1 6.744 0.001 . . . . . . . 67 G H . 52760 1 252 . 1 . 1 67 67 GLY CA C 13 44.139 0.004 . . . . . . . 67 G CA . 52760 1 253 . 1 . 1 67 67 GLY N N 15 103.781 0.004 . . . . . . . 67 G N . 52760 1 254 . 1 . 1 68 68 GLY H H 1 8.874 0.000 . . . . . . . 68 G H . 52760 1 255 . 1 . 1 68 68 GLY CA C 13 44.948 0.003 . . . . . . . 68 G CA . 52760 1 256 . 1 . 1 68 68 GLY N N 15 107.786 0.006 . . . . . . . 68 G N . 52760 1 257 . 1 . 1 69 69 GLU H H 1 8.398 0.000 . . . . . . . 69 E H . 52760 1 258 . 1 . 1 69 69 GLU CA C 13 56.514 0.007 . . . . . . . 69 E CA . 52760 1 259 . 1 . 1 69 69 GLU CB C 13 30.094 0.006 . . . . . . . 69 E CB . 52760 1 260 . 1 . 1 69 69 GLU N N 15 122.526 0.008 . . . . . . . 69 E N . 52760 1 261 . 1 . 1 70 70 LYS H H 1 7.615 0.001 . . . . . . . 70 K H . 52760 1 262 . 1 . 1 70 70 LYS CA C 13 54.952 0.006 . . . . . . . 70 K CA . 52760 1 263 . 1 . 1 70 70 LYS CB C 13 35.241 0.012 . . . . . . . 70 K CB . 52760 1 264 . 1 . 1 70 70 LYS N N 15 119.108 0.009 . . . . . . . 70 K N . 52760 1 265 . 1 . 1 71 71 PHE H H 1 9.085 0.001 . . . . . . . 71 F H . 52760 1 266 . 1 . 1 71 71 PHE CA C 13 57.011 0.003 . . . . . . . 71 F CA . 52760 1 267 . 1 . 1 71 71 PHE CB C 13 44.389 0.004 . . . . . . . 71 F CB . 52760 1 268 . 1 . 1 71 71 PHE N N 15 117.734 0.007 . . . . . . . 71 F N . 52760 1 269 . 1 . 1 72 72 ALA H H 1 9.262 0.001 . . . . . . . 72 A H . 52760 1 270 . 1 . 1 72 72 ALA CA C 13 54.466 0.007 . . . . . . . 72 A CA . 52760 1 271 . 1 . 1 72 72 ALA CB C 13 19.947 0.006 . . . . . . . 72 A CB . 52760 1 272 . 1 . 1 72 72 ALA N N 15 122.785 0.005 . . . . . . . 72 A N . 52760 1 273 . 1 . 1 73 73 THR H H 1 7.087 0.001 . . . . . . . 73 T H . 52760 1 274 . 1 . 1 73 73 THR CA C 13 58.861 0.006 . . . . . . . 73 T CA . 52760 1 275 . 1 . 1 73 73 THR CB C 13 73.543 0.013 . . . . . . . 73 T CB . 52760 1 276 . 1 . 1 73 73 THR N N 15 101.813 0.007 . . . . . . . 73 T N . 52760 1 277 . 1 . 1 74 74 LEU H H 1 7.702 0.001 . . . . . . . 74 L H . 52760 1 278 . 1 . 1 74 74 LEU CA C 13 57.007 0.017 . . . . . . . 74 L CA . 52760 1 279 . 1 . 1 74 74 LEU CB C 13 41.186 0.012 . . . . . . . 74 L CB . 52760 1 280 . 1 . 1 74 74 LEU N N 15 122.138 0.007 . . . . . . . 74 L N . 52760 1 281 . 1 . 1 75 75 ALA H H 1 8.302 0.000 . . . . . . . 75 A H . 52760 1 282 . 1 . 1 75 75 ALA CA C 13 55.468 0.004 . . . . . . . 75 A CA . 52760 1 283 . 1 . 1 75 75 ALA CB C 13 18.075 0.008 . . . . . . . 75 A CB . 52760 1 284 . 1 . 1 75 75 ALA N N 15 118.697 0.011 . . . . . . . 75 A N . 52760 1 285 . 1 . 1 76 76 GLU H H 1 7.667 0.001 . . . . . . . 76 E H . 52760 1 286 . 1 . 1 76 76 GLU CA C 13 59.383 0.002 . . . . . . . 76 E CA . 52760 1 287 . 1 . 1 76 76 GLU CB C 13 30.975 0.011 . . . . . . . 76 E CB . 52760 1 288 . 1 . 1 76 76 GLU N N 15 116.915 0.005 . . . . . . . 76 E N . 52760 1 289 . 1 . 1 77 77 LEU H H 1 6.809 0.001 . . . . . . . 77 L H . 52760 1 290 . 1 . 1 77 77 LEU CA C 13 58.566 0.006 . . . . . . . 77 L CA . 52760 1 291 . 1 . 1 77 77 LEU CB C 13 41.732 0.008 . . . . . . . 77 L CB . 52760 1 292 . 1 . 1 77 77 LEU N N 15 122.467 0.006 . . . . . . . 77 L N . 52760 1 293 . 1 . 1 78 78 VAL H H 1 7.789 0.001 . . . . . . . 78 V H . 52760 1 294 . 1 . 1 78 78 VAL CA C 13 67.486 0.004 . . . . . . . 78 V CA . 52760 1 295 . 1 . 1 78 78 VAL CB C 13 31.573 0.006 . . . . . . . 78 V CB . 52760 1 296 . 1 . 1 78 78 VAL N N 15 118.893 0.008 . . . . . . . 78 V N . 52760 1 297 . 1 . 1 79 79 GLN H H 1 7.953 0.002 . . . . . . . 79 Q H . 52760 1 298 . 1 . 1 79 79 GLN CA C 13 59.158 0.008 . . . . . . . 79 Q CA . 52760 1 299 . 1 . 1 79 79 GLN CB C 13 28.094 0.009 . . . . . . . 79 Q CB . 52760 1 300 . 1 . 1 79 79 GLN N N 15 117.345 0.012 . . . . . . . 79 Q N . 52760 1 301 . 1 . 1 80 80 TYR H H 1 7.777 0.001 . . . . . . . 80 Y H . 52760 1 302 . 1 . 1 80 80 TYR CA C 13 62.190 0.013 . . . . . . . 80 Y CA . 52760 1 303 . 1 . 1 80 80 TYR CB C 13 39.069 0.011 . . . . . . . 80 Y CB . 52760 1 304 . 1 . 1 80 80 TYR N N 15 118.371 0.014 . . . . . . . 80 Y N . 52760 1 305 . 1 . 1 81 81 TYR H H 1 7.708 0.001 . . . . . . . 81 Y H . 52760 1 306 . 1 . 1 81 81 TYR CA C 13 62.678 0.015 . . . . . . . 81 Y CA . 52760 1 307 . 1 . 1 81 81 TYR CB C 13 37.928 0.008 . . . . . . . 81 Y CB . 52760 1 308 . 1 . 1 81 81 TYR N N 15 117.150 0.008 . . . . . . . 81 Y N . 52760 1 309 . 1 . 1 82 82 MET H H 1 8.211 0.002 . . . . . . . 82 M H . 52760 1 310 . 1 . 1 82 82 MET CA C 13 59.551 0.008 . . . . . . . 82 M CA . 52760 1 311 . 1 . 1 82 82 MET CB C 13 34.103 0.013 . . . . . . . 82 M CB . 52760 1 312 . 1 . 1 82 82 MET N N 15 120.103 0.009 . . . . . . . 82 M N . 52760 1 313 . 1 . 1 83 83 GLU H H 1 7.428 0.001 . . . . . . . 83 E H . 52760 1 314 . 1 . 1 83 83 GLU CA C 13 57.089 0.012 . . . . . . . 83 E CA . 52760 1 315 . 1 . 1 83 83 GLU CB C 13 30.511 0.014 . . . . . . . 83 E CB . 52760 1 316 . 1 . 1 83 83 GLU N N 15 114.860 0.004 . . . . . . . 83 E N . 52760 1 317 . 1 . 1 84 84 HIS H H 1 7.446 0.001 . . . . . . . 84 H H . 52760 1 318 . 1 . 1 84 84 HIS CA C 13 54.757 0.012 . . . . . . . 84 H CA . 52760 1 319 . 1 . 1 84 84 HIS CB C 13 26.276 0.001 . . . . . . . 84 H CB . 52760 1 320 . 1 . 1 84 84 HIS N N 15 117.811 0.010 . . . . . . . 84 H N . 52760 1 321 . 1 . 1 85 85 HIS H H 1 8.074 0.006 . . . . . . . 85 H H . 52760 1 322 . 1 . 1 85 85 HIS CA C 13 57.543 0.000 . . . . . . . 85 H CA . 52760 1 323 . 1 . 1 85 85 HIS CB C 13 26.146 0.000 . . . . . . . 85 H CB . 52760 1 324 . 1 . 1 85 85 HIS N N 15 121.930 0.013 . . . . . . . 85 H N . 52760 1 325 . 1 . 1 86 86 GLY CA C 13 45.478 0.000 . . . . . . . 86 G CA . 52760 1 326 . 1 . 1 87 87 GLN H H 1 7.641 0.002 . . . . . . . 87 Q H . 52760 1 327 . 1 . 1 87 87 GLN CA C 13 56.490 0.002 . . . . . . . 87 Q CA . 52760 1 328 . 1 . 1 87 87 GLN CB C 13 29.533 0.013 . . . . . . . 87 Q CB . 52760 1 329 . 1 . 1 87 87 GLN N N 15 115.941 0.009 . . . . . . . 87 Q N . 52760 1 330 . 1 . 1 88 88 LEU H H 1 8.191 0.001 . . . . . . . 88 L H . 52760 1 331 . 1 . 1 88 88 LEU CA C 13 53.907 0.002 . . . . . . . 88 L CA . 52760 1 332 . 1 . 1 88 88 LEU CB C 13 41.644 0.011 . . . . . . . 88 L CB . 52760 1 333 . 1 . 1 88 88 LEU N N 15 121.934 0.021 . . . . . . . 88 L N . 52760 1 334 . 1 . 1 89 89 LYS H H 1 8.077 0.000 . . . . . . . 89 K H . 52760 1 335 . 1 . 1 89 89 LYS CA C 13 54.468 0.033 . . . . . . . 89 K CA . 52760 1 336 . 1 . 1 89 89 LYS CB C 13 35.859 0.015 . . . . . . . 89 K CB . 52760 1 337 . 1 . 1 89 89 LYS N N 15 123.726 0.006 . . . . . . . 89 K N . 52760 1 338 . 1 . 1 90 90 GLU H H 1 8.474 0.001 . . . . . . . 90 E H . 52760 1 339 . 1 . 1 90 90 GLU CA C 13 56.180 0.009 . . . . . . . 90 E CA . 52760 1 340 . 1 . 1 90 90 GLU CB C 13 32.068 0.013 . . . . . . . 90 E CB . 52760 1 341 . 1 . 1 90 90 GLU N N 15 121.192 0.011 . . . . . . . 90 E N . 52760 1 342 . 1 . 1 91 91 LYS H H 1 8.717 0.001 . . . . . . . 91 K H . 52760 1 343 . 1 . 1 91 91 LYS CA C 13 59.512 0.016 . . . . . . . 91 K CA . 52760 1 344 . 1 . 1 91 91 LYS CB C 13 32.067 0.006 . . . . . . . 91 K CB . 52760 1 345 . 1 . 1 91 91 LYS N N 15 123.608 0.011 . . . . . . . 91 K N . 52760 1 346 . 1 . 1 92 92 ASN H H 1 8.163 0.007 . . . . . . . 92 N H . 52760 1 347 . 1 . 1 92 92 ASN CA C 13 53.488 0.000 . . . . . . . 92 N CA . 52760 1 348 . 1 . 1 92 92 ASN CB C 13 37.481 0.014 . . . . . . . 92 N CB . 52760 1 349 . 1 . 1 92 92 ASN N N 15 116.071 0.014 . . . . . . . 92 N N . 52760 1 350 . 1 . 1 93 93 GLY H H 1 7.965 0.001 . . . . . . . 93 G H . 52760 1 351 . 1 . 1 93 93 GLY CA C 13 44.982 0.008 . . . . . . . 93 G CA . 52760 1 352 . 1 . 1 93 93 GLY N N 15 108.504 0.016 . . . . . . . 93 G N . 52760 1 353 . 1 . 1 94 94 ASP H H 1 8.221 0.001 . . . . . . . 94 D H . 52760 1 354 . 1 . 1 94 94 ASP CA C 13 54.840 0.005 . . . . . . . 94 D CA . 52760 1 355 . 1 . 1 94 94 ASP CB C 13 40.944 0.010 . . . . . . . 94 D CB . 52760 1 356 . 1 . 1 94 94 ASP N N 15 122.508 0.007 . . . . . . . 94 D N . 52760 1 357 . 1 . 1 95 95 VAL H H 1 8.181 0.000 . . . . . . . 95 V H . 52760 1 358 . 1 . 1 95 95 VAL CA C 13 62.137 0.003 . . . . . . . 95 V CA . 52760 1 359 . 1 . 1 95 95 VAL CB C 13 33.618 0.014 . . . . . . . 95 V CB . 52760 1 360 . 1 . 1 95 95 VAL N N 15 120.085 0.010 . . . . . . . 95 V N . 52760 1 361 . 1 . 1 96 96 ILE H H 1 8.404 0.001 . . . . . . . 96 I H . 52760 1 362 . 1 . 1 96 96 ILE CA C 13 60.250 0.003 . . . . . . . 96 I CA . 52760 1 363 . 1 . 1 96 96 ILE CB C 13 38.612 0.004 . . . . . . . 96 I CB . 52760 1 364 . 1 . 1 96 96 ILE N N 15 127.497 0.006 . . . . . . . 96 I N . 52760 1 365 . 1 . 1 97 97 GLU H H 1 8.387 0.000 . . . . . . . 97 E H . 52760 1 366 . 1 . 1 97 97 GLU CA C 13 55.018 0.003 . . . . . . . 97 E CA . 52760 1 367 . 1 . 1 97 97 GLU CB C 13 31.677 0.008 . . . . . . . 97 E CB . 52760 1 368 . 1 . 1 97 97 GLU N N 15 125.148 0.006 . . . . . . . 97 E N . 52760 1 369 . 1 . 1 98 98 LEU H H 1 8.507 0.001 . . . . . . . 98 L H . 52760 1 370 . 1 . 1 98 98 LEU CA C 13 52.904 0.005 . . . . . . . 98 L CA . 52760 1 371 . 1 . 1 98 98 LEU CB C 13 39.695 0.009 . . . . . . . 98 L CB . 52760 1 372 . 1 . 1 98 98 LEU N N 15 125.189 0.009 . . . . . . . 98 L N . 52760 1 373 . 1 . 1 99 99 LYS H H 1 7.883 0.001 . . . . . . . 99 K H . 52760 1 374 . 1 . 1 99 99 LYS CA C 13 58.628 0.096 . . . . . . . 99 K CA . 52760 1 375 . 1 . 1 99 99 LYS CB C 13 34.463 0.014 . . . . . . . 99 K CB . 52760 1 376 . 1 . 1 99 99 LYS N N 15 120.676 0.005 . . . . . . . 99 K N . 52760 1 377 . 1 . 1 100 100 TYR H H 1 7.713 0.002 . . . . . . . 100 Y H . 52760 1 378 . 1 . 1 100 100 TYR CA C 13 52.659 0.000 . . . . . . . 100 Y CA . 52760 1 379 . 1 . 1 100 100 TYR CB C 13 40.554 0.000 . . . . . . . 100 Y CB . 52760 1 380 . 1 . 1 100 100 TYR N N 15 116.456 0.025 . . . . . . . 100 Y N . 52760 1 381 . 1 . 1 101 101 PRO CA C 13 62.644 0.002 . . . . . . . 101 P CA . 52760 1 382 . 1 . 1 101 101 PRO CB C 13 32.018 0.007 . . . . . . . 101 P CB . 52760 1 383 . 1 . 1 102 102 LEU H H 1 8.670 0.001 . . . . . . . 102 L H . 52760 1 384 . 1 . 1 102 102 LEU CA C 13 54.357 0.002 . . . . . . . 102 L CA . 52760 1 385 . 1 . 1 102 102 LEU CB C 13 41.946 0.005 . . . . . . . 102 L CB . 52760 1 386 . 1 . 1 102 102 LEU N N 15 128.417 0.010 . . . . . . . 102 L N . 52760 1 387 . 1 . 1 103 103 ASN H H 1 8.528 0.001 . . . . . . . 103 N H . 52760 1 388 . 1 . 1 103 103 ASN CA C 13 53.392 0.005 . . . . . . . 103 N CA . 52760 1 389 . 1 . 1 103 103 ASN CB C 13 39.055 0.010 . . . . . . . 103 N CB . 52760 1 390 . 1 . 1 103 103 ASN N N 15 126.224 0.006 . . . . . . . 103 N N . 52760 1 391 . 1 . 1 104 104 CYS H H 1 8.547 0.001 . . . . . . . 104 C H . 52760 1 392 . 1 . 1 104 104 CYS CA C 13 59.211 0.004 . . . . . . . 104 C CA . 52760 1 393 . 1 . 1 104 104 CYS CB C 13 27.228 0.007 . . . . . . . 104 C CB . 52760 1 394 . 1 . 1 104 104 CYS N N 15 121.862 0.007 . . . . . . . 104 C N . 52760 1 395 . 1 . 1 105 105 ALA H H 1 8.477 0.000 . . . . . . . 105 A H . 52760 1 396 . 1 . 1 105 105 ALA CA C 13 52.373 0.003 . . . . . . . 105 A CA . 52760 1 397 . 1 . 1 105 105 ALA CB C 13 19.767 0.002 . . . . . . . 105 A CB . 52760 1 398 . 1 . 1 105 105 ALA N N 15 129.551 0.011 . . . . . . . 105 A N . 52760 1 stop_ save_