data_52759 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52759 _Entry.Title ; Backbone 1H, 13C, and 15N chemical shift assignments of GAB1-bound WT-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 52759 2 Andrew Glaser . W. . . 52759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 200 52759 '15N chemical shifts' 100 52759 '1H chemical shifts' 100 52759 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 . 52759 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' 52759 BMRB 52758 'Backbone 1H, 13C, and 15N chemical shift assignments of apo T42A-NSH2 domain of SHP2 phosphatase' 52759 BMRB 52760 'Backbone 1H, 13C, and 15N chemical shift assignments of GAB1-bound T42A-NSH2 domain of SHP2 phosphatase' 52759 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52759 _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. . . 52759 1 2 Ricardo Padua . . . . 52759 1 3 Adedolapo Ojoawo . M. . . 52759 1 4 Camille Sullivan . . . . 52759 1 5 Dorothee Kern . . . . 52759 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SH2, PTP, NMR, DYNAMICS, X-RAY CRYSTALLOGRAPHY, KINETICS' 52759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52759 _Assembly.ID 1 _Assembly.Name 'WT-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 . . . 52759 1 2 peptide 2 $entity_2 . . no native no no . . . 52759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52759 _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 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 . 52759 1 2 . THR . 52759 1 3 . SER . 52759 1 4 . ARG . 52759 1 5 . ARG . 52759 1 6 . TRP . 52759 1 7 . PHE . 52759 1 8 . HIS . 52759 1 9 . PRO . 52759 1 10 . ASN . 52759 1 11 . ILE . 52759 1 12 . THR . 52759 1 13 . GLY . 52759 1 14 . VAL . 52759 1 15 . GLU . 52759 1 16 . ALA . 52759 1 17 . GLU . 52759 1 18 . ASN . 52759 1 19 . LEU . 52759 1 20 . LEU . 52759 1 21 . LEU . 52759 1 22 . THR . 52759 1 23 . ARG . 52759 1 24 . GLY . 52759 1 25 . VAL . 52759 1 26 . ASP . 52759 1 27 . GLY . 52759 1 28 . SER . 52759 1 29 . PHE . 52759 1 30 . LEU . 52759 1 31 . ALA . 52759 1 32 . ARG . 52759 1 33 . PRO . 52759 1 34 . SER . 52759 1 35 . LYS . 52759 1 36 . SER . 52759 1 37 . ASN . 52759 1 38 . PRO . 52759 1 39 . GLY . 52759 1 40 . ASP . 52759 1 41 . PHE . 52759 1 42 . THR . 52759 1 43 . LEU . 52759 1 44 . SER . 52759 1 45 . VAL . 52759 1 46 . ARG . 52759 1 47 . ARG . 52759 1 48 . ASN . 52759 1 49 . GLY . 52759 1 50 . ALA . 52759 1 51 . VAL . 52759 1 52 . THR . 52759 1 53 . HIS . 52759 1 54 . ILE . 52759 1 55 . LYS . 52759 1 56 . ILE . 52759 1 57 . GLN . 52759 1 58 . ASN . 52759 1 59 . THR . 52759 1 60 . GLY . 52759 1 61 . ASP . 52759 1 62 . TYR . 52759 1 63 . TYR . 52759 1 64 . ASP . 52759 1 65 . LEU . 52759 1 66 . TYR . 52759 1 67 . GLY . 52759 1 68 . GLY . 52759 1 69 . GLU . 52759 1 70 . LYS . 52759 1 71 . PHE . 52759 1 72 . ALA . 52759 1 73 . THR . 52759 1 74 . LEU . 52759 1 75 . ALA . 52759 1 76 . GLU . 52759 1 77 . LEU . 52759 1 78 . VAL . 52759 1 79 . GLN . 52759 1 80 . TYR . 52759 1 81 . TYR . 52759 1 82 . MET . 52759 1 83 . GLU . 52759 1 84 . HIS . 52759 1 85 . HIS . 52759 1 86 . GLY . 52759 1 87 . GLN . 52759 1 88 . LEU . 52759 1 89 . LYS . 52759 1 90 . GLU . 52759 1 91 . LYS . 52759 1 92 . ASN . 52759 1 93 . GLY . 52759 1 94 . ASP . 52759 1 95 . VAL . 52759 1 96 . ILE . 52759 1 97 . GLU . 52759 1 98 . LEU . 52759 1 99 . LYS . 52759 1 100 . TYR . 52759 1 101 . PRO . 52759 1 102 . LEU . 52759 1 103 . ASN . 52759 1 104 . CYS . 52759 1 105 . ALA . 52759 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 52759 1 . THR 2 2 52759 1 . SER 3 3 52759 1 . ARG 4 4 52759 1 . ARG 5 5 52759 1 . TRP 6 6 52759 1 . PHE 7 7 52759 1 . HIS 8 8 52759 1 . PRO 9 9 52759 1 . ASN 10 10 52759 1 . ILE 11 11 52759 1 . THR 12 12 52759 1 . GLY 13 13 52759 1 . VAL 14 14 52759 1 . GLU 15 15 52759 1 . ALA 16 16 52759 1 . GLU 17 17 52759 1 . ASN 18 18 52759 1 . LEU 19 19 52759 1 . LEU 20 20 52759 1 . LEU 21 21 52759 1 . THR 22 22 52759 1 . ARG 23 23 52759 1 . GLY 24 24 52759 1 . VAL 25 25 52759 1 . ASP 26 26 52759 1 . GLY 27 27 52759 1 . SER 28 28 52759 1 . PHE 29 29 52759 1 . LEU 30 30 52759 1 . ALA 31 31 52759 1 . ARG 32 32 52759 1 . PRO 33 33 52759 1 . SER 34 34 52759 1 . LYS 35 35 52759 1 . SER 36 36 52759 1 . ASN 37 37 52759 1 . PRO 38 38 52759 1 . GLY 39 39 52759 1 . ASP 40 40 52759 1 . PHE 41 41 52759 1 . THR 42 42 52759 1 . LEU 43 43 52759 1 . SER 44 44 52759 1 . VAL 45 45 52759 1 . ARG 46 46 52759 1 . ARG 47 47 52759 1 . ASN 48 48 52759 1 . GLY 49 49 52759 1 . ALA 50 50 52759 1 . VAL 51 51 52759 1 . THR 52 52 52759 1 . HIS 53 53 52759 1 . ILE 54 54 52759 1 . LYS 55 55 52759 1 . ILE 56 56 52759 1 . GLN 57 57 52759 1 . ASN 58 58 52759 1 . THR 59 59 52759 1 . GLY 60 60 52759 1 . ASP 61 61 52759 1 . TYR 62 62 52759 1 . TYR 63 63 52759 1 . ASP 64 64 52759 1 . LEU 65 65 52759 1 . TYR 66 66 52759 1 . GLY 67 67 52759 1 . GLY 68 68 52759 1 . GLU 69 69 52759 1 . LYS 70 70 52759 1 . PHE 71 71 52759 1 . ALA 72 72 52759 1 . THR 73 73 52759 1 . LEU 74 74 52759 1 . ALA 75 75 52759 1 . GLU 76 76 52759 1 . LEU 77 77 52759 1 . VAL 78 78 52759 1 . GLN 79 79 52759 1 . TYR 80 80 52759 1 . TYR 81 81 52759 1 . MET 82 82 52759 1 . GLU 83 83 52759 1 . HIS 84 84 52759 1 . HIS 85 85 52759 1 . GLY 86 86 52759 1 . GLN 87 87 52759 1 . LEU 88 88 52759 1 . LYS 89 89 52759 1 . GLU 90 90 52759 1 . LYS 91 91 52759 1 . ASN 92 92 52759 1 . GLY 93 93 52759 1 . ASP 94 94 52759 1 . VAL 95 95 52759 1 . ILE 96 96 52759 1 . GLU 97 97 52759 1 . LEU 98 98 52759 1 . LYS 99 99 52759 1 . TYR 100 100 52759 1 . PRO 101 101 52759 1 . LEU 102 102 52759 1 . ASN 103 103 52759 1 . CYS 104 104 52759 1 . ALA 105 105 52759 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52759 _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 . 52759 2 2 . VAL . 52759 2 3 . GLU . 52759 2 4 . PTR . 52759 2 5 . LEU . 52759 2 6 . ASP . 52759 2 7 . LEU . 52759 2 8 . ASP . 52759 2 9 . LEU . 52759 2 10 . ASP . 52759 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 52759 2 . VAL 2 2 52759 2 . GLU 3 3 52759 2 . PTR 4 4 52759 2 . LEU 5 5 52759 2 . ASP 6 6 52759 2 . LEU 7 7 52759 2 . ASP 8 8 52759 2 . LEU 9 9 52759 2 . ASP 10 10 52759 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 52759 _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 . . . . . . . . . . . . . 52759 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52759 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 52759 _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(+) . . . 52759 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'T7 pET-17b' . . . 52759 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 52759 _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 52759 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 52759 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 52759 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 52759 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 52759 PTR c1cc(ccc1CC(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52759 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52759 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 52759 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 52759 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 . 52759 PTR CA CA CA CA . C . . S 0 . . . 1 N N . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 52759 PTR C C C C . C . . N 0 . . . 1 N N . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 52759 PTR O O O O . O . . N 0 . . . 1 N N . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 52759 PTR OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 52759 PTR CB CB CB CB . C . . N 0 . . . 1 N N . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 52759 PTR CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 52759 PTR CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 52759 PTR CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 52759 PTR CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 52759 PTR CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 52759 PTR CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 52759 PTR OH OH OH OH . O . . N 0 . . . 1 N N . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 52759 PTR P P P P . P . . N 0 . . . 1 N N . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 52759 PTR O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 52759 PTR O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 52759 PTR O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 52759 PTR H H H 1HN . H . . N 0 . . . 1 N N . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 52759 PTR HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N Y . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 52759 PTR HA HA HA HA . H . . N 0 . . . 1 N N . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 52759 PTR HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 52759 PTR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 52759 PTR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 52759 PTR HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 52759 PTR HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 52759 PTR HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 52759 PTR HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 52759 PTR HO2P HO2P HO2P PHO2 . H . . N 0 . . . 0 N N . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 52759 PTR HO3P HO3P HO3P PHO3 . H . . N 0 . . . 0 N N . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 52759 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 . 52759 PTR 2 . SING N H N N 2 . 52759 PTR 3 . SING N HN2 N N 3 . 52759 PTR 4 . SING CA C N N 4 . 52759 PTR 5 . SING CA CB N N 5 . 52759 PTR 6 . SING CA HA N N 6 . 52759 PTR 7 . DOUB C O N N 7 . 52759 PTR 8 . SING C OXT N N 8 . 52759 PTR 9 . SING OXT HXT N N 9 . 52759 PTR 10 . SING CB CG N N 10 . 52759 PTR 11 . SING CB HB2 N N 11 . 52759 PTR 12 . SING CB HB3 N N 12 . 52759 PTR 13 . DOUB CG CD1 Y N 13 . 52759 PTR 14 . SING CG CD2 Y N 14 . 52759 PTR 15 . SING CD1 CE1 Y N 15 . 52759 PTR 16 . SING CD1 HD1 N N 16 . 52759 PTR 17 . DOUB CD2 CE2 Y N 17 . 52759 PTR 18 . SING CD2 HD2 N N 18 . 52759 PTR 19 . DOUB CE1 CZ Y N 19 . 52759 PTR 20 . SING CE1 HE1 N N 20 . 52759 PTR 21 . SING CE2 CZ Y N 21 . 52759 PTR 22 . SING CE2 HE2 N N 22 . 52759 PTR 23 . SING CZ OH N N 23 . 52759 PTR 24 . SING OH P N N 24 . 52759 PTR 25 . DOUB P O1P N N 25 . 52759 PTR 26 . SING P O2P N N 26 . 52759 PTR 27 . SING P O3P N N 27 . 52759 PTR 28 . SING O2P HO2P N N 28 . 52759 PTR 29 . SING O3P HO3P N N 29 . 52759 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52759 _Sample.ID 1 _Sample.Name '13C, 15N labeled GAB1 bound WT-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 'WT-NSH2 GAB1' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1.1 1.0 1.2 mM . . . . 52759 1 2 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52759 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52759 1 4 BIS-TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 52759 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52759 _Sample.ID 2 _Sample.Name '15N labeled GAB1 bound WT-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 'WT-NSH2 GAB1' '[U-99% 15N]' . . 1 $entity_1 . . 1.1 1.0 1.2 mM . . . . 52759 2 2 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52759 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52759 2 4 BIS-TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 52759 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 52759 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'WT 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 52759 1 pressure 1 . atm 52759 1 temperature 298 . K 52759 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52759 _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' . 52759 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52759 _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' . 52759 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52759 _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 . 52759 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52759 _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' . 52759 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52759 _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 . 52759 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 52759 _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' . 52759 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 52759 _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' . 52759 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 52759 _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 52759 _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 52759 _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 52759 _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 . . . . . . . . . . . . . . . . . 52759 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52759 1 3 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52759 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52759 1 5 'T1/R1 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52759 1 6 'T2/R2 relaxation' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52759 1 7 '1H-15N heteronoe' no . yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52759 1 8 '15N CPMG' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52759 1 9 '15N CEST' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52759 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 52759 _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 . . . . . 52759 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52759 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52759 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 52759 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone assignment of N-term-GAB1 bound WT 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' . . . 52759 1 2 '3D HNCA' . . . 52759 1 3 '3D CBCA(CO)NH' . . . 52759 1 4 '3D HNCACB' . . . 52759 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 . . 52759 1 2 $software_2 . . 52759 1 3 $software_3 . . 52759 1 5 $software_5 . . 52759 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 8.291 0.000 . 1 . . . . . 1 MET H . 52759 1 2 . 1 . 1 1 1 MET CA C 13 55.888 0.015 . 1 . . . . . 1 MET CA . 52759 1 3 . 1 . 1 1 1 MET CB C 13 32.720 0.034 . 1 . . . . . 1 MET CB . 52759 1 4 . 1 . 1 1 1 MET N N 15 120.020 0.006 . 1 . . . . . 1 MET N . 52759 1 5 . 1 . 1 2 2 THR H H 1 7.991 0.000 . 1 . . . . . 2 THR H . 52759 1 6 . 1 . 1 2 2 THR CA C 13 62.286 0.031 . 1 . . . . . 2 THR CA . 52759 1 7 . 1 . 1 2 2 THR CB C 13 69.519 0.001 . 1 . . . . . 2 THR CB . 52759 1 8 . 1 . 1 2 2 THR N N 15 113.907 0.005 . 1 . . . . . 2 THR N . 52759 1 9 . 1 . 1 3 3 SER H H 1 7.718 0.001 . 1 . . . . . 3 SER H . 52759 1 10 . 1 . 1 3 3 SER CA C 13 58.224 0.039 . 1 . . . . . 3 SER CA . 52759 1 11 . 1 . 1 3 3 SER CB C 13 63.791 0.006 . 1 . . . . . 3 SER CB . 52759 1 12 . 1 . 1 3 3 SER N N 15 116.548 0.024 . 1 . . . . . 3 SER N . 52759 1 13 . 1 . 1 4 4 ARG H H 1 8.064 0.001 . 1 . . . . . 4 ARG H . 52759 1 14 . 1 . 1 4 4 ARG CA C 13 55.293 0.016 . 1 . . . . . 4 ARG CA . 52759 1 15 . 1 . 1 4 4 ARG CB C 13 29.520 0.022 . 1 . . . . . 4 ARG CB . 52759 1 16 . 1 . 1 4 4 ARG N N 15 121.819 0.012 . 1 . . . . . 4 ARG N . 52759 1 17 . 1 . 1 5 5 ARG H H 1 8.263 0.000 . 1 . . . . . 5 ARG H . 52759 1 18 . 1 . 1 5 5 ARG CA C 13 57.923 0.011 . 1 . . . . . 5 ARG CA . 52759 1 19 . 1 . 1 5 5 ARG CB C 13 29.678 0.119 . 1 . . . . . 5 ARG CB . 52759 1 20 . 1 . 1 5 5 ARG N N 15 119.210 0.011 . 1 . . . . . 5 ARG N . 52759 1 21 . 1 . 1 6 6 TRP H H 1 6.287 0.001 . 1 . . . . . 6 TRP H . 52759 1 22 . 1 . 1 6 6 TRP CA C 13 54.676 0.004 . 1 . . . . . 6 TRP CA . 52759 1 23 . 1 . 1 6 6 TRP CB C 13 29.469 0.031 . 1 . . . . . 6 TRP CB . 52759 1 24 . 1 . 1 6 6 TRP N N 15 110.817 0.008 . 1 . . . . . 6 TRP N . 52759 1 25 . 1 . 1 7 7 PHE H H 1 7.562 0.001 . 1 . . . . . 7 PHE H . 52759 1 26 . 1 . 1 7 7 PHE CA C 13 57.003 0.005 . 1 . . . . . 7 PHE CA . 52759 1 27 . 1 . 1 7 7 PHE CB C 13 39.443 0.010 . 1 . . . . . 7 PHE CB . 52759 1 28 . 1 . 1 7 7 PHE N N 15 123.852 0.010 . 1 . . . . . 7 PHE N . 52759 1 29 . 1 . 1 8 8 HIS H H 1 8.645 0.001 . 1 . . . . . 8 HIS H . 52759 1 30 . 1 . 1 8 8 HIS CA C 13 52.324 0.000 . 1 . . . . . 8 HIS CA . 52759 1 31 . 1 . 1 8 8 HIS CB C 13 33.132 0.000 . 1 . . . . . 8 HIS CB . 52759 1 32 . 1 . 1 8 8 HIS N N 15 129.614 0.010 . 1 . . . . . 8 HIS N . 52759 1 33 . 1 . 1 9 9 PRO CA C 13 63.573 0.011 . 1 . . . . . 9 PRO CA . 52759 1 34 . 1 . 1 9 9 PRO CB C 13 32.830 0.011 . 1 . . . . . 9 PRO CB . 52759 1 35 . 1 . 1 10 10 ASN H H 1 8.427 0.000 . 1 . . . . . 10 ASN H . 52759 1 36 . 1 . 1 10 10 ASN CA C 13 53.812 0.004 . 1 . . . . . 10 ASN CA . 52759 1 37 . 1 . 1 10 10 ASN CB C 13 39.334 0.011 . 1 . . . . . 10 ASN CB . 52759 1 38 . 1 . 1 10 10 ASN N N 15 113.336 0.004 . 1 . . . . . 10 ASN N . 52759 1 39 . 1 . 1 11 11 ILE H H 1 6.694 0.001 . 1 . . . . . 11 ILE H . 52759 1 40 . 1 . 1 11 11 ILE CA C 13 60.354 0.093 . 1 . . . . . 11 ILE CA . 52759 1 41 . 1 . 1 11 11 ILE CB C 13 41.575 0.024 . 1 . . . . . 11 ILE CB . 52759 1 42 . 1 . 1 11 11 ILE N N 15 112.848 0.012 . 1 . . . . . 11 ILE N . 52759 1 43 . 1 . 1 12 12 THR H H 1 8.309 0.002 . 1 . . . . . 12 THR H . 52759 1 44 . 1 . 1 12 12 THR CA C 13 60.170 0.001 . 1 . . . . . 12 THR CA . 52759 1 45 . 1 . 1 12 12 THR CB C 13 71.753 0.015 . 1 . . . . . 12 THR CB . 52759 1 46 . 1 . 1 12 12 THR N N 15 112.786 0.007 . 1 . . . . . 12 THR N . 52759 1 47 . 1 . 1 13 13 GLY H H 1 9.454 0.002 . 1 . . . . . 13 GLY H . 52759 1 48 . 1 . 1 13 13 GLY CA C 13 48.058 0.009 . 1 . . . . . 13 GLY CA . 52759 1 49 . 1 . 1 13 13 GLY N N 15 109.275 0.006 . 1 . . . . . 13 GLY N . 52759 1 50 . 1 . 1 14 14 VAL H H 1 7.792 0.002 . 1 . . . . . 14 VAL H . 52759 1 51 . 1 . 1 14 14 VAL CA C 13 65.995 0.012 . 1 . . . . . 14 VAL CA . 52759 1 52 . 1 . 1 14 14 VAL CB C 13 31.913 0.031 . 1 . . . . . 14 VAL CB . 52759 1 53 . 1 . 1 14 14 VAL N N 15 120.424 0.019 . 1 . . . . . 14 VAL N . 52759 1 54 . 1 . 1 15 15 GLU H H 1 7.366 0.004 . 1 . . . . . 15 GLU H . 52759 1 55 . 1 . 1 15 15 GLU CA C 13 59.285 0.006 . 1 . . . . . 15 GLU CA . 52759 1 56 . 1 . 1 15 15 GLU CB C 13 29.853 0.008 . 1 . . . . . 15 GLU CB . 52759 1 57 . 1 . 1 15 15 GLU N N 15 120.665 0.008 . 1 . . . . . 15 GLU N . 52759 1 58 . 1 . 1 16 16 ALA H H 1 8.553 0.001 . 1 . . . . . 16 ALA H . 52759 1 59 . 1 . 1 16 16 ALA CA C 13 55.118 0.003 . 1 . . . . . 16 ALA CA . 52759 1 60 . 1 . 1 16 16 ALA CB C 13 18.888 0.005 . 1 . . . . . 16 ALA CB . 52759 1 61 . 1 . 1 16 16 ALA N N 15 121.104 0.007 . 1 . . . . . 16 ALA N . 52759 1 62 . 1 . 1 17 17 GLU H H 1 8.028 0.001 . 1 . . . . . 17 GLU H . 52759 1 63 . 1 . 1 17 17 GLU CA C 13 60.257 0.020 . 1 . . . . . 17 GLU CA . 52759 1 64 . 1 . 1 17 17 GLU CB C 13 28.658 0.014 . 1 . . . . . 17 GLU CB . 52759 1 65 . 1 . 1 17 17 GLU N N 15 116.721 0.006 . 1 . . . . . 17 GLU N . 52759 1 66 . 1 . 1 18 18 ASN H H 1 7.497 0.003 . 1 . . . . . 18 ASN H . 52759 1 67 . 1 . 1 18 18 ASN CA C 13 57.028 0.014 . 1 . . . . . 18 ASN CA . 52759 1 68 . 1 . 1 18 18 ASN CB C 13 38.811 0.012 . 1 . . . . . 18 ASN CB . 52759 1 69 . 1 . 1 18 18 ASN N N 15 116.007 0.008 . 1 . . . . . 18 ASN N . 52759 1 70 . 1 . 1 19 19 LEU H H 1 8.417 0.002 . 1 . . . . . 19 LEU H . 52759 1 71 . 1 . 1 19 19 LEU CA C 13 58.295 0.116 . 1 . . . . . 19 LEU CA . 52759 1 72 . 1 . 1 19 19 LEU CB C 13 42.691 0.041 . 1 . . . . . 19 LEU CB . 52759 1 73 . 1 . 1 19 19 LEU N N 15 121.796 0.009 . 1 . . . . . 19 LEU N . 52759 1 74 . 1 . 1 20 20 LEU H H 1 8.213 0.001 . 1 . . . . . 20 LEU H . 52759 1 75 . 1 . 1 20 20 LEU CA C 13 58.098 0.025 . 1 . . . . . 20 LEU CA . 52759 1 76 . 1 . 1 20 20 LEU CB C 13 42.611 0.017 . 1 . . . . . 20 LEU CB . 52759 1 77 . 1 . 1 20 20 LEU N N 15 118.416 0.006 . 1 . . . . . 20 LEU N . 52759 1 78 . 1 . 1 21 21 LEU H H 1 8.234 0.000 . 1 . . . . . 21 LEU H . 52759 1 79 . 1 . 1 21 21 LEU CA C 13 56.999 0.005 . 1 . . . . . 21 LEU CA . 52759 1 80 . 1 . 1 21 21 LEU CB C 13 41.466 0.002 . 1 . . . . . 21 LEU CB . 52759 1 81 . 1 . 1 21 21 LEU N N 15 117.361 0.005 . 1 . . . . . 21 LEU N . 52759 1 82 . 1 . 1 22 22 THR H H 1 7.642 0.000 . 1 . . . . . 22 THR H . 52759 1 83 . 1 . 1 22 22 THR CA C 13 63.738 0.006 . 1 . . . . . 22 THR CA . 52759 1 84 . 1 . 1 22 22 THR CB C 13 70.557 0.008 . 1 . . . . . 22 THR CB . 52759 1 85 . 1 . 1 22 22 THR N N 15 109.069 0.007 . 1 . . . . . 22 THR N . 52759 1 86 . 1 . 1 23 23 ARG H H 1 8.381 0.001 . 1 . . . . . 23 ARG H . 52759 1 87 . 1 . 1 23 23 ARG CA C 13 55.652 0.004 . 1 . . . . . 23 ARG CA . 52759 1 88 . 1 . 1 23 23 ARG CB C 13 31.957 0.012 . 1 . . . . . 23 ARG CB . 52759 1 89 . 1 . 1 23 23 ARG N N 15 118.760 0.008 . 1 . . . . . 23 ARG N . 52759 1 90 . 1 . 1 24 24 GLY H H 1 6.938 0.000 . 1 . . . . . 24 GLY H . 52759 1 91 . 1 . 1 24 24 GLY CA C 13 43.782 0.012 . 1 . . . . . 24 GLY CA . 52759 1 92 . 1 . 1 24 24 GLY N N 15 106.536 0.004 . 1 . . . . . 24 GLY N . 52759 1 93 . 1 . 1 25 25 VAL H H 1 8.855 0.000 . 1 . . . . . 25 VAL H . 52759 1 94 . 1 . 1 25 25 VAL CA C 13 59.079 0.010 . 1 . . . . . 25 VAL CA . 52759 1 95 . 1 . 1 25 25 VAL CB C 13 35.951 0.027 . 1 . . . . . 25 VAL CB . 52759 1 96 . 1 . 1 25 25 VAL N N 15 109.818 0.006 . 1 . . . . . 25 VAL N . 52759 1 97 . 1 . 1 26 26 ASP H H 1 8.876 0.000 . 1 . . . . . 26 ASP H . 52759 1 98 . 1 . 1 26 26 ASP CA C 13 57.826 0.010 . 1 . . . . . 26 ASP CA . 52759 1 99 . 1 . 1 26 26 ASP CB C 13 38.856 0.005 . 1 . . . . . 26 ASP CB . 52759 1 100 . 1 . 1 26 26 ASP N N 15 123.115 0.010 . 1 . . . . . 26 ASP N . 52759 1 101 . 1 . 1 27 27 GLY H H 1 8.589 0.001 . 1 . . . . . 27 GLY H . 52759 1 102 . 1 . 1 27 27 GLY CA C 13 44.836 0.007 . 1 . . . . . 27 GLY CA . 52759 1 103 . 1 . 1 27 27 GLY N N 15 112.904 0.004 . 1 . . . . . 27 GLY N . 52759 1 104 . 1 . 1 28 28 SER H H 1 9.284 0.000 . 1 . . . . . 28 SER H . 52759 1 105 . 1 . 1 28 28 SER CA C 13 60.635 0.013 . 1 . . . . . 28 SER CA . 52759 1 106 . 1 . 1 28 28 SER CB C 13 64.422 0.015 . 1 . . . . . 28 SER CB . 52759 1 107 . 1 . 1 28 28 SER N N 15 122.366 0.017 . 1 . . . . . 28 SER N . 52759 1 108 . 1 . 1 29 29 PHE H H 1 8.023 0.002 . 1 . . . . . 29 PHE H . 52759 1 109 . 1 . 1 29 29 PHE CA C 13 55.726 0.030 . 1 . . . . . 29 PHE CA . 52759 1 110 . 1 . 1 29 29 PHE CB C 13 44.081 0.015 . 1 . . . . . 29 PHE CB . 52759 1 111 . 1 . 1 29 29 PHE N N 15 116.734 0.003 . 1 . . . . . 29 PHE N . 52759 1 112 . 1 . 1 30 30 LEU H H 1 9.162 0.000 . 1 . . . . . 30 LEU H . 52759 1 113 . 1 . 1 30 30 LEU CA C 13 54.169 0.002 . 1 . . . . . 30 LEU CA . 52759 1 114 . 1 . 1 30 30 LEU CB C 13 44.949 0.007 . 1 . . . . . 30 LEU CB . 52759 1 115 . 1 . 1 30 30 LEU N N 15 115.000 0.007 . 1 . . . . . 30 LEU N . 52759 1 116 . 1 . 1 31 31 ALA H H 1 9.505 0.001 . 1 . . . . . 31 ALA H . 52759 1 117 . 1 . 1 31 31 ALA CA C 13 49.968 0.008 . 1 . . . . . 31 ALA CA . 52759 1 118 . 1 . 1 31 31 ALA CB C 13 23.503 0.004 . 1 . . . . . 31 ALA CB . 52759 1 119 . 1 . 1 31 31 ALA N N 15 121.907 0.012 . 1 . . . . . 31 ALA N . 52759 1 120 . 1 . 1 32 32 ARG H H 1 9.127 0.003 . 1 . . . . . 32 ARG H . 52759 1 121 . 1 . 1 32 32 ARG CA C 13 54.191 0.000 . 1 . . . . . 32 ARG CA . 52759 1 122 . 1 . 1 32 32 ARG CB C 13 29.963 0.000 . 1 . . . . . 32 ARG CB . 52759 1 123 . 1 . 1 32 32 ARG N N 15 117.211 0.013 . 1 . . . . . 32 ARG N . 52759 1 124 . 1 . 1 33 33 PRO CA C 13 63.233 0.012 . 1 . . . . . 33 PRO CA . 52759 1 125 . 1 . 1 33 33 PRO CB C 13 32.478 0.003 . 1 . . . . . 33 PRO CB . 52759 1 126 . 1 . 1 34 34 SER H H 1 7.590 0.003 . 1 . . . . . 34 SER H . 52759 1 127 . 1 . 1 34 34 SER CA C 13 57.821 0.010 . 1 . . . . . 34 SER CA . 52759 1 128 . 1 . 1 34 34 SER CB C 13 64.148 0.005 . 1 . . . . . 34 SER CB . 52759 1 129 . 1 . 1 34 34 SER N N 15 116.629 0.017 . 1 . . . . . 34 SER N . 52759 1 130 . 1 . 1 35 35 LYS H H 1 9.797 0.001 . 1 . . . . . 35 LYS H . 52759 1 131 . 1 . 1 35 35 LYS CA C 13 56.714 0.018 . 1 . . . . . 35 LYS CA . 52759 1 132 . 1 . 1 35 35 LYS CB C 13 32.954 0.025 . 1 . . . . . 35 LYS CB . 52759 1 133 . 1 . 1 35 35 LYS N N 15 130.569 0.005 . 1 . . . . . 35 LYS N . 52759 1 134 . 1 . 1 36 36 SER H H 1 9.097 0.002 . 1 . . . . . 36 SER H . 52759 1 135 . 1 . 1 36 36 SER CA C 13 61.176 0.016 . 1 . . . . . 36 SER CA . 52759 1 136 . 1 . 1 36 36 SER CB C 13 62.849 0.026 . 1 . . . . . 36 SER CB . 52759 1 137 . 1 . 1 36 36 SER N N 15 116.874 0.008 . 1 . . . . . 36 SER N . 52759 1 138 . 1 . 1 37 37 ASN H H 1 8.068 0.006 . 1 . . . . . 37 ASN H . 52759 1 139 . 1 . 1 37 37 ASN CA C 13 50.549 0.000 . 1 . . . . . 37 ASN CA . 52759 1 140 . 1 . 1 37 37 ASN CB C 13 39.375 0.000 . 1 . . . . . 37 ASN CB . 52759 1 141 . 1 . 1 37 37 ASN N N 15 121.613 0.005 . 1 . . . . . 37 ASN N . 52759 1 142 . 1 . 1 38 38 PRO CA C 13 64.460 0.004 . 1 . . . . . 38 PRO CA . 52759 1 143 . 1 . 1 38 38 PRO CB C 13 31.556 0.012 . 1 . . . . . 38 PRO CB . 52759 1 144 . 1 . 1 39 39 GLY H H 1 8.825 0.001 . 1 . . . . . 39 GLY H . 52759 1 145 . 1 . 1 39 39 GLY CA C 13 45.431 0.009 . 1 . . . . . 39 GLY CA . 52759 1 146 . 1 . 1 39 39 GLY N N 15 115.799 0.004 . 1 . . . . . 39 GLY N . 52759 1 147 . 1 . 1 40 40 ASP H H 1 7.968 0.000 . 1 . . . . . 40 ASP H . 52759 1 148 . 1 . 1 40 40 ASP CA C 13 53.817 0.015 . 1 . . . . . 40 ASP CA . 52759 1 149 . 1 . 1 40 40 ASP CB C 13 41.709 0.014 . 1 . . . . . 40 ASP CB . 52759 1 150 . 1 . 1 40 40 ASP N N 15 119.250 0.012 . 1 . . . . . 40 ASP N . 52759 1 151 . 1 . 1 41 41 PHE H H 1 8.770 0.000 . 1 . . . . . 41 PHE H . 52759 1 152 . 1 . 1 41 41 PHE CA C 13 57.035 0.012 . 1 . . . . . 41 PHE CA . 52759 1 153 . 1 . 1 41 41 PHE CB C 13 44.518 0.007 . 1 . . . . . 41 PHE CB . 52759 1 154 . 1 . 1 41 41 PHE N N 15 116.812 0.009 . 1 . . . . . 41 PHE N . 52759 1 155 . 1 . 1 42 42 THR H H 1 9.551 0.003 . 1 . . . . . 42 THR H . 52759 1 156 . 1 . 1 42 42 THR CA C 13 61.956 0.008 . 1 . . . . . 42 THR CA . 52759 1 157 . 1 . 1 42 42 THR CB C 13 72.862 0.024 . 1 . . . . . 42 THR CB . 52759 1 158 . 1 . 1 42 42 THR N N 15 116.843 0.029 . 1 . . . . . 42 THR N . 52759 1 159 . 1 . 1 43 43 LEU H H 1 9.432 0.003 . 1 . . . . . 43 LEU H . 52759 1 160 . 1 . 1 43 43 LEU CA C 13 53.419 0.004 . 1 . . . . . 43 LEU CA . 52759 1 161 . 1 . 1 43 43 LEU CB C 13 45.133 0.016 . 1 . . . . . 43 LEU CB . 52759 1 162 . 1 . 1 43 43 LEU N N 15 125.543 0.029 . 1 . . . . . 43 LEU N . 52759 1 163 . 1 . 1 44 44 SER H H 1 9.153 0.002 . 1 . . . . . 44 SER H . 52759 1 164 . 1 . 1 44 44 SER CA C 13 58.768 0.016 . 1 . . . . . 44 SER CA . 52759 1 165 . 1 . 1 44 44 SER CB C 13 65.044 0.015 . 1 . . . . . 44 SER CB . 52759 1 166 . 1 . 1 44 44 SER N N 15 122.293 0.012 . 1 . . . . . 44 SER N . 52759 1 167 . 1 . 1 45 45 VAL H H 1 8.803 0.002 . 1 . . . . . 45 VAL H . 52759 1 168 . 1 . 1 45 45 VAL CA C 13 60.088 0.004 . 1 . . . . . 45 VAL CA . 52759 1 169 . 1 . 1 45 45 VAL CB C 13 35.740 0.022 . 1 . . . . . 45 VAL CB . 52759 1 170 . 1 . 1 45 45 VAL N N 15 123.148 0.007 . 1 . . . . . 45 VAL N . 52759 1 171 . 1 . 1 46 46 ARG H H 1 9.114 0.008 . 1 . . . . . 46 ARG H . 52759 1 172 . 1 . 1 46 46 ARG CA C 13 54.687 0.002 . 1 . . . . . 46 ARG CA . 52759 1 173 . 1 . 1 46 46 ARG CB C 13 31.922 0.002 . 1 . . . . . 46 ARG CB . 52759 1 174 . 1 . 1 46 46 ARG N N 15 128.025 0.028 . 1 . . . . . 46 ARG N . 52759 1 175 . 1 . 1 47 47 ARG H H 1 9.355 0.001 . 1 . . . . . 47 ARG H . 52759 1 176 . 1 . 1 47 47 ARG CA C 13 55.251 0.042 . 1 . . . . . 47 ARG CA . 52759 1 177 . 1 . 1 47 47 ARG CB C 13 32.975 0.016 . 1 . . . . . 47 ARG CB . 52759 1 178 . 1 . 1 47 47 ARG N N 15 130.736 0.005 . 1 . . . . . 47 ARG N . 52759 1 179 . 1 . 1 48 48 ASN H H 1 9.200 0.000 . 1 . . . . . 48 ASN H . 52759 1 180 . 1 . 1 48 48 ASN CA C 13 54.491 0.031 . 1 . . . . . 48 ASN CA . 52759 1 181 . 1 . 1 48 48 ASN CB C 13 37.571 0.011 . 1 . . . . . 48 ASN CB . 52759 1 182 . 1 . 1 48 48 ASN N N 15 125.399 0.004 . 1 . . . . . 48 ASN N . 52759 1 183 . 1 . 1 49 49 GLY H H 1 9.545 0.001 . 1 . . . . . 49 GLY H . 52759 1 184 . 1 . 1 49 49 GLY CA C 13 46.010 0.012 . 1 . . . . . 49 GLY CA . 52759 1 185 . 1 . 1 49 49 GLY N N 15 106.072 0.004 . 1 . . . . . 49 GLY N . 52759 1 186 . 1 . 1 50 50 ALA H H 1 7.930 0.001 . 1 . . . . . 50 ALA H . 52759 1 187 . 1 . 1 50 50 ALA CA C 13 50.357 0.002 . 1 . . . . . 50 ALA CA . 52759 1 188 . 1 . 1 50 50 ALA CB C 13 22.220 0.008 . 1 . . . . . 50 ALA CB . 52759 1 189 . 1 . 1 50 50 ALA N N 15 122.726 0.005 . 1 . . . . . 50 ALA N . 52759 1 190 . 1 . 1 51 51 VAL H H 1 8.659 0.001 . 1 . . . . . 51 VAL H . 52759 1 191 . 1 . 1 51 51 VAL CA C 13 61.381 0.004 . 1 . . . . . 51 VAL CA . 52759 1 192 . 1 . 1 51 51 VAL CB C 13 33.689 0.025 . 1 . . . . . 51 VAL CB . 52759 1 193 . 1 . 1 51 51 VAL N N 15 119.701 0.008 . 1 . . . . . 51 VAL N . 52759 1 194 . 1 . 1 52 52 THR H H 1 8.631 0.002 . 1 . . . . . 52 THR H . 52759 1 195 . 1 . 1 52 52 THR CA C 13 59.889 0.027 . 1 . . . . . 52 THR CA . 52759 1 196 . 1 . 1 52 52 THR CB C 13 71.315 0.041 . 1 . . . . . 52 THR CB . 52759 1 197 . 1 . 1 52 52 THR N N 15 121.488 0.022 . 1 . . . . . 52 THR N . 52759 1 198 . 1 . 1 53 53 HIS H H 1 8.041 0.000 . 1 . . . . . 53 HIS H . 52759 1 199 . 1 . 1 53 53 HIS CA C 13 55.150 0.003 . 1 . . . . . 53 HIS CA . 52759 1 200 . 1 . 1 53 53 HIS CB C 13 34.083 0.027 . 1 . . . . . 53 HIS CB . 52759 1 201 . 1 . 1 53 53 HIS N N 15 119.967 0.012 . 1 . . . . . 53 HIS N . 52759 1 202 . 1 . 1 54 54 ILE H H 1 9.540 0.001 . 1 . . . . . 54 ILE H . 52759 1 203 . 1 . 1 54 54 ILE CA C 13 60.134 0.007 . 1 . . . . . 54 ILE CA . 52759 1 204 . 1 . 1 54 54 ILE CB C 13 42.792 0.021 . 1 . . . . . 54 ILE CB . 52759 1 205 . 1 . 1 54 54 ILE N N 15 123.421 0.010 . 1 . . . . . 54 ILE N . 52759 1 206 . 1 . 1 55 55 LYS H H 1 8.814 0.002 . 1 . . . . . 55 LYS H . 52759 1 207 . 1 . 1 55 55 LYS CA C 13 58.351 0.007 . 1 . . . . . 55 LYS CA . 52759 1 208 . 1 . 1 55 55 LYS CB C 13 33.921 0.022 . 1 . . . . . 55 LYS CB . 52759 1 209 . 1 . 1 55 55 LYS N N 15 127.669 0.009 . 1 . . . . . 55 LYS N . 52759 1 210 . 1 . 1 56 56 ILE H H 1 8.753 0.002 . 1 . . . . . 56 ILE H . 52759 1 211 . 1 . 1 56 56 ILE CA C 13 60.164 0.010 . 1 . . . . . 56 ILE CA . 52759 1 212 . 1 . 1 56 56 ILE CB C 13 39.930 0.027 . 1 . . . . . 56 ILE CB . 52759 1 213 . 1 . 1 56 56 ILE N N 15 121.478 0.011 . 1 . . . . . 56 ILE N . 52759 1 214 . 1 . 1 57 57 GLN H H 1 8.523 0.001 . 1 . . . . . 57 GLN H . 52759 1 215 . 1 . 1 57 57 GLN CA C 13 55.708 0.013 . 1 . . . . . 57 GLN CA . 52759 1 216 . 1 . 1 57 57 GLN CB C 13 28.066 0.013 . 1 . . . . . 57 GLN CB . 52759 1 217 . 1 . 1 57 57 GLN N N 15 128.620 0.012 . 1 . . . . . 57 GLN N . 52759 1 218 . 1 . 1 58 58 ASN H H 1 8.112 0.001 . 1 . . . . . 58 ASN H . 52759 1 219 . 1 . 1 58 58 ASN CA C 13 50.410 0.013 . 1 . . . . . 58 ASN CA . 52759 1 220 . 1 . 1 58 58 ASN CB C 13 40.075 0.011 . 1 . . . . . 58 ASN CB . 52759 1 221 . 1 . 1 58 58 ASN N N 15 122.739 0.009 . 1 . . . . . 58 ASN N . 52759 1 222 . 1 . 1 59 59 THR H H 1 7.896 0.001 . 1 . . . . . 59 THR H . 52759 1 223 . 1 . 1 59 59 THR CA C 13 61.495 0.007 . 1 . . . . . 59 THR CA . 52759 1 224 . 1 . 1 59 59 THR CB C 13 70.010 0.014 . 1 . . . . . 59 THR CB . 52759 1 225 . 1 . 1 59 59 THR N N 15 113.445 0.006 . 1 . . . . . 59 THR N . 52759 1 226 . 1 . 1 60 60 GLY H H 1 7.876 0.001 . 1 . . . . . 60 GLY H . 52759 1 227 . 1 . 1 60 60 GLY CA C 13 45.640 0.007 . 1 . . . . . 60 GLY CA . 52759 1 228 . 1 . 1 60 60 GLY N N 15 112.828 0.010 . 1 . . . . . 60 GLY N . 52759 1 229 . 1 . 1 61 61 ASP H H 1 7.314 0.001 . 1 . . . . . 61 ASP H . 52759 1 230 . 1 . 1 61 61 ASP CA C 13 54.643 0.011 . 1 . . . . . 61 ASP CA . 52759 1 231 . 1 . 1 61 61 ASP CB C 13 42.934 0.049 . 1 . . . . . 61 ASP CB . 52759 1 232 . 1 . 1 61 61 ASP N N 15 117.111 0.012 . 1 . . . . . 61 ASP N . 52759 1 233 . 1 . 1 62 62 TYR H H 1 7.087 0.001 . 1 . . . . . 62 TYR H . 52759 1 234 . 1 . 1 62 62 TYR CA C 13 56.750 0.009 . 1 . . . . . 62 TYR CA . 52759 1 235 . 1 . 1 62 62 TYR CB C 13 39.831 0.009 . 1 . . . . . 62 TYR CB . 52759 1 236 . 1 . 1 62 62 TYR N N 15 113.965 0.023 . 1 . . . . . 62 TYR N . 52759 1 237 . 1 . 1 63 63 TYR H H 1 9.567 0.001 . 1 . . . . . 63 TYR H . 52759 1 238 . 1 . 1 63 63 TYR CA C 13 56.021 0.027 . 1 . . . . . 63 TYR CA . 52759 1 239 . 1 . 1 63 63 TYR CB C 13 41.969 0.012 . 1 . . . . . 63 TYR CB . 52759 1 240 . 1 . 1 63 63 TYR N N 15 117.867 0.009 . 1 . . . . . 63 TYR N . 52759 1 241 . 1 . 1 64 64 ASP H H 1 8.971 0.001 . 1 . . . . . 64 ASP H . 52759 1 242 . 1 . 1 64 64 ASP CA C 13 53.729 0.012 . 1 . . . . . 64 ASP CA . 52759 1 243 . 1 . 1 64 64 ASP CB C 13 42.537 0.017 . 1 . . . . . 64 ASP CB . 52759 1 244 . 1 . 1 64 64 ASP N N 15 121.186 0.009 . 1 . . . . . 64 ASP N . 52759 1 245 . 1 . 1 65 65 LEU H H 1 7.328 0.001 . 1 . . . . . 65 LEU H . 52759 1 246 . 1 . 1 65 65 LEU CA C 13 53.057 0.056 . 1 . . . . . 65 LEU CA . 52759 1 247 . 1 . 1 65 65 LEU CB C 13 40.119 0.005 . 1 . . . . . 65 LEU CB . 52759 1 248 . 1 . 1 65 65 LEU N N 15 117.898 0.009 . 1 . . . . . 65 LEU N . 52759 1 249 . 1 . 1 66 66 TYR H H 1 8.364 0.001 . 1 . . . . . 66 TYR H . 52759 1 250 . 1 . 1 66 66 TYR CA C 13 61.844 0.021 . 1 . . . . . 66 TYR CA . 52759 1 251 . 1 . 1 66 66 TYR CB C 13 34.392 0.012 . 1 . . . . . 66 TYR CB . 52759 1 252 . 1 . 1 66 66 TYR N N 15 115.962 0.004 . 1 . . . . . 66 TYR N . 52759 1 253 . 1 . 1 67 67 GLY H H 1 6.754 0.001 . 1 . . . . . 67 GLY H . 52759 1 254 . 1 . 1 67 67 GLY CA C 13 44.145 0.010 . 1 . . . . . 67 GLY CA . 52759 1 255 . 1 . 1 67 67 GLY N N 15 103.757 0.007 . 1 . . . . . 67 GLY N . 52759 1 256 . 1 . 1 68 68 GLY H H 1 8.855 0.000 . 1 . . . . . 68 GLY H . 52759 1 257 . 1 . 1 68 68 GLY CA C 13 44.964 0.013 . 1 . . . . . 68 GLY CA . 52759 1 258 . 1 . 1 68 68 GLY N N 15 107.712 0.008 . 1 . . . . . 68 GLY N . 52759 1 259 . 1 . 1 69 69 GLU H H 1 8.362 0.000 . 1 . . . . . 69 GLU H . 52759 1 260 . 1 . 1 69 69 GLU CA C 13 56.504 0.005 . 1 . . . . . 69 GLU CA . 52759 1 261 . 1 . 1 69 69 GLU CB C 13 30.113 0.019 . 1 . . . . . 69 GLU CB . 52759 1 262 . 1 . 1 69 69 GLU N N 15 122.487 0.011 . 1 . . . . . 69 GLU N . 52759 1 263 . 1 . 1 70 70 LYS H H 1 7.604 0.001 . 1 . . . . . 70 LYS H . 52759 1 264 . 1 . 1 70 70 LYS CA C 13 54.925 0.009 . 1 . . . . . 70 LYS CA . 52759 1 265 . 1 . 1 70 70 LYS CB C 13 35.242 0.021 . 1 . . . . . 70 LYS CB . 52759 1 266 . 1 . 1 70 70 LYS N N 15 119.046 0.011 . 1 . . . . . 70 LYS N . 52759 1 267 . 1 . 1 71 71 PHE H H 1 9.089 0.001 . 1 . . . . . 71 PHE H . 52759 1 268 . 1 . 1 71 71 PHE CA C 13 57.032 0.002 . 1 . . . . . 71 PHE CA . 52759 1 269 . 1 . 1 71 71 PHE CB C 13 44.438 0.008 . 1 . . . . . 71 PHE CB . 52759 1 270 . 1 . 1 71 71 PHE N N 15 117.696 0.011 . 1 . . . . . 71 PHE N . 52759 1 271 . 1 . 1 72 72 ALA H H 1 9.266 0.001 . 1 . . . . . 72 ALA H . 52759 1 272 . 1 . 1 72 72 ALA CA C 13 54.494 0.003 . 1 . . . . . 72 ALA CA . 52759 1 273 . 1 . 1 72 72 ALA CB C 13 19.947 0.011 . 1 . . . . . 72 ALA CB . 52759 1 274 . 1 . 1 72 72 ALA N N 15 122.796 0.009 . 1 . . . . . 72 ALA N . 52759 1 275 . 1 . 1 73 73 THR H H 1 7.090 0.001 . 1 . . . . . 73 THR H . 52759 1 276 . 1 . 1 73 73 THR CA C 13 58.870 0.007 . 1 . . . . . 73 THR CA . 52759 1 277 . 1 . 1 73 73 THR CB C 13 73.540 0.018 . 1 . . . . . 73 THR CB . 52759 1 278 . 1 . 1 73 73 THR N N 15 101.790 0.006 . 1 . . . . . 73 THR N . 52759 1 279 . 1 . 1 74 74 LEU H H 1 7.724 0.000 . 1 . . . . . 74 LEU H . 52759 1 280 . 1 . 1 74 74 LEU CA C 13 57.036 0.005 . 1 . . . . . 74 LEU CA . 52759 1 281 . 1 . 1 74 74 LEU CB C 13 41.196 0.014 . 1 . . . . . 74 LEU CB . 52759 1 282 . 1 . 1 74 74 LEU N N 15 122.211 0.009 . 1 . . . . . 74 LEU N . 52759 1 283 . 1 . 1 75 75 ALA H H 1 8.310 0.001 . 1 . . . . . 75 ALA H . 52759 1 284 . 1 . 1 75 75 ALA CA C 13 55.483 0.006 . 1 . . . . . 75 ALA CA . 52759 1 285 . 1 . 1 75 75 ALA CB C 13 18.075 0.015 . 1 . . . . . 75 ALA CB . 52759 1 286 . 1 . 1 75 75 ALA N N 15 118.668 0.005 . 1 . . . . . 75 ALA N . 52759 1 287 . 1 . 1 76 76 GLU H H 1 7.658 0.001 . 1 . . . . . 76 GLU H . 52759 1 288 . 1 . 1 76 76 GLU CA C 13 59.381 0.006 . 1 . . . . . 76 GLU CA . 52759 1 289 . 1 . 1 76 76 GLU CB C 13 30.976 0.019 . 1 . . . . . 76 GLU CB . 52759 1 290 . 1 . 1 76 76 GLU N N 15 116.883 0.007 . 1 . . . . . 76 GLU N . 52759 1 291 . 1 . 1 77 77 LEU H H 1 6.817 0.000 . 1 . . . . . 77 LEU H . 52759 1 292 . 1 . 1 77 77 LEU CA C 13 58.623 0.012 . 1 . . . . . 77 LEU CA . 52759 1 293 . 1 . 1 77 77 LEU CB C 13 41.734 0.009 . 1 . . . . . 77 LEU CB . 52759 1 294 . 1 . 1 77 77 LEU N N 15 122.522 0.003 . 1 . . . . . 77 LEU N . 52759 1 295 . 1 . 1 78 78 VAL H H 1 7.777 0.000 . 1 . . . . . 78 VAL H . 52759 1 296 . 1 . 1 78 78 VAL CA C 13 67.438 0.013 . 1 . . . . . 78 VAL CA . 52759 1 297 . 1 . 1 78 78 VAL CB C 13 31.561 0.026 . 1 . . . . . 78 VAL CB . 52759 1 298 . 1 . 1 78 78 VAL N N 15 118.822 0.024 . 1 . . . . . 78 VAL N . 52759 1 299 . 1 . 1 79 79 GLN H H 1 7.935 0.001 . 1 . . . . . 79 GLN H . 52759 1 300 . 1 . 1 79 79 GLN CA C 13 59.046 0.090 . 1 . . . . . 79 GLN CA . 52759 1 301 . 1 . 1 79 79 GLN CB C 13 28.093 0.010 . 1 . . . . . 79 GLN CB . 52759 1 302 . 1 . 1 79 79 GLN N N 15 117.327 0.011 . 1 . . . . . 79 GLN N . 52759 1 303 . 1 . 1 80 80 TYR H H 1 7.772 0.001 . 1 . . . . . 80 TYR H . 52759 1 304 . 1 . 1 80 80 TYR CA C 13 62.200 0.006 . 1 . . . . . 80 TYR CA . 52759 1 305 . 1 . 1 80 80 TYR CB C 13 39.057 0.009 . 1 . . . . . 80 TYR CB . 52759 1 306 . 1 . 1 80 80 TYR N N 15 118.409 0.071 . 1 . . . . . 80 TYR N . 52759 1 307 . 1 . 1 81 81 TYR H H 1 7.704 0.000 . 1 . . . . . 81 TYR H . 52759 1 308 . 1 . 1 81 81 TYR CA C 13 62.724 0.026 . 1 . . . . . 81 TYR CA . 52759 1 309 . 1 . 1 81 81 TYR CB C 13 37.935 0.003 . 1 . . . . . 81 TYR CB . 52759 1 310 . 1 . 1 81 81 TYR N N 15 117.256 0.015 . 1 . . . . . 81 TYR N . 52759 1 311 . 1 . 1 82 82 MET H H 1 8.194 0.001 . 1 . . . . . 82 MET H . 52759 1 312 . 1 . 1 82 82 MET CA C 13 59.498 0.004 . 1 . . . . . 82 MET CA . 52759 1 313 . 1 . 1 82 82 MET CB C 13 34.064 0.013 . 1 . . . . . 82 MET CB . 52759 1 314 . 1 . 1 82 82 MET N N 15 120.072 0.004 . 1 . . . . . 82 MET N . 52759 1 315 . 1 . 1 83 83 GLU H H 1 7.414 0.001 . 1 . . . . . 83 GLU H . 52759 1 316 . 1 . 1 83 83 GLU CA C 13 57.057 0.008 . 1 . . . . . 83 GLU CA . 52759 1 317 . 1 . 1 83 83 GLU CB C 13 30.508 0.015 . 1 . . . . . 83 GLU CB . 52759 1 318 . 1 . 1 83 83 GLU N N 15 114.861 0.007 . 1 . . . . . 83 GLU N . 52759 1 319 . 1 . 1 84 84 HIS H H 1 7.439 0.001 . 1 . . . . . 84 HIS H . 52759 1 320 . 1 . 1 84 84 HIS CA C 13 54.740 0.013 . 1 . . . . . 84 HIS CA . 52759 1 321 . 1 . 1 84 84 HIS CB C 13 26.322 0.005 . 1 . . . . . 84 HIS CB . 52759 1 322 . 1 . 1 84 84 HIS N N 15 117.859 0.010 . 1 . . . . . 84 HIS N . 52759 1 323 . 1 . 1 85 85 HIS H H 1 8.070 0.003 . 1 . . . . . 85 HIS H . 52759 1 324 . 1 . 1 85 85 HIS CA C 13 57.481 0.000 . 1 . . . . . 85 HIS CA . 52759 1 325 . 1 . 1 85 85 HIS CB C 13 26.302 0.000 . 1 . . . . . 85 HIS CB . 52759 1 326 . 1 . 1 85 85 HIS N N 15 121.777 0.033 . 1 . . . . . 85 HIS N . 52759 1 327 . 1 . 1 86 86 GLY CA C 13 45.517 0.004 . 1 . . . . . 86 GLY CA . 52759 1 328 . 1 . 1 87 87 GLN H H 1 7.677 0.001 . 1 . . . . . 87 GLN H . 52759 1 329 . 1 . 1 87 87 GLN CA C 13 56.515 0.011 . 1 . . . . . 87 GLN CA . 52759 1 330 . 1 . 1 87 87 GLN CB C 13 29.548 0.013 . 1 . . . . . 87 GLN CB . 52759 1 331 . 1 . 1 87 87 GLN N N 15 116.022 0.021 . 1 . . . . . 87 GLN N . 52759 1 332 . 1 . 1 88 88 LEU H H 1 8.197 0.001 . 1 . . . . . 88 LEU H . 52759 1 333 . 1 . 1 88 88 LEU CA C 13 53.939 0.006 . 1 . . . . . 88 LEU CA . 52759 1 334 . 1 . 1 88 88 LEU CB C 13 41.624 0.014 . 1 . . . . . 88 LEU CB . 52759 1 335 . 1 . 1 88 88 LEU N N 15 121.752 0.011 . 1 . . . . . 88 LEU N . 52759 1 336 . 1 . 1 89 89 LYS H H 1 8.004 0.001 . 1 . . . . . 89 LYS H . 52759 1 337 . 1 . 1 89 89 LYS CA C 13 54.436 0.034 . 1 . . . . . 89 LYS CA . 52759 1 338 . 1 . 1 89 89 LYS CB C 13 35.818 0.016 . 1 . . . . . 89 LYS CB . 52759 1 339 . 1 . 1 89 89 LYS N N 15 123.557 0.012 . 1 . . . . . 89 LYS N . 52759 1 340 . 1 . 1 90 90 GLU H H 1 8.454 0.001 . 1 . . . . . 90 GLU H . 52759 1 341 . 1 . 1 90 90 GLU CA C 13 56.042 0.011 . 1 . . . . . 90 GLU CA . 52759 1 342 . 1 . 1 90 90 GLU CB C 13 32.032 0.026 . 1 . . . . . 90 GLU CB . 52759 1 343 . 1 . 1 90 90 GLU N N 15 121.203 0.019 . 1 . . . . . 90 GLU N . 52759 1 344 . 1 . 1 91 91 LYS H H 1 8.733 0.001 . 1 . . . . . 91 LYS H . 52759 1 345 . 1 . 1 91 91 LYS CA C 13 59.447 0.030 . 1 . . . . . 91 LYS CA . 52759 1 346 . 1 . 1 91 91 LYS CB C 13 32.044 0.016 . 1 . . . . . 91 LYS CB . 52759 1 347 . 1 . 1 91 91 LYS N N 15 123.757 0.016 . 1 . . . . . 91 LYS N . 52759 1 348 . 1 . 1 92 92 ASN H H 1 8.191 0.003 . 1 . . . . . 92 ASN H . 52759 1 349 . 1 . 1 92 92 ASN CA C 13 53.492 0.009 . 1 . . . . . 92 ASN CA . 52759 1 350 . 1 . 1 92 92 ASN CB C 13 37.489 0.010 . 1 . . . . . 92 ASN CB . 52759 1 351 . 1 . 1 92 92 ASN N N 15 116.182 0.045 . 1 . . . . . 92 ASN N . 52759 1 352 . 1 . 1 93 93 GLY H H 1 7.971 0.001 . 1 . . . . . 93 GLY H . 52759 1 353 . 1 . 1 93 93 GLY CA C 13 45.002 0.006 . 1 . . . . . 93 GLY CA . 52759 1 354 . 1 . 1 93 93 GLY N N 15 108.479 0.005 . 1 . . . . . 93 GLY N . 52759 1 355 . 1 . 1 94 94 ASP H H 1 8.220 0.001 . 1 . . . . . 94 ASP H . 52759 1 356 . 1 . 1 94 94 ASP CA C 13 54.776 0.001 . 1 . . . . . 94 ASP CA . 52759 1 357 . 1 . 1 94 94 ASP CB C 13 41.015 0.015 . 1 . . . . . 94 ASP CB . 52759 1 358 . 1 . 1 94 94 ASP N N 15 122.507 0.007 . 1 . . . . . 94 ASP N . 52759 1 359 . 1 . 1 95 95 VAL H H 1 8.173 0.001 . 1 . . . . . 95 VAL H . 52759 1 360 . 1 . 1 95 95 VAL CA C 13 62.094 0.007 . 1 . . . . . 95 VAL CA . 52759 1 361 . 1 . 1 95 95 VAL CB C 13 33.651 0.037 . 1 . . . . . 95 VAL CB . 52759 1 362 . 1 . 1 95 95 VAL N N 15 119.786 0.008 . 1 . . . . . 95 VAL N . 52759 1 363 . 1 . 1 96 96 ILE H H 1 8.376 0.001 . 1 . . . . . 96 ILE H . 52759 1 364 . 1 . 1 96 96 ILE CA C 13 60.129 0.003 . 1 . . . . . 96 ILE CA . 52759 1 365 . 1 . 1 96 96 ILE CB C 13 38.700 0.027 . 1 . . . . . 96 ILE CB . 52759 1 366 . 1 . 1 96 96 ILE N N 15 127.304 0.007 . 1 . . . . . 96 ILE N . 52759 1 367 . 1 . 1 97 97 GLU H H 1 8.322 0.001 . 1 . . . . . 97 GLU H . 52759 1 368 . 1 . 1 97 97 GLU CA C 13 55.003 0.009 . 1 . . . . . 97 GLU CA . 52759 1 369 . 1 . 1 97 97 GLU CB C 13 31.761 0.011 . 1 . . . . . 97 GLU CB . 52759 1 370 . 1 . 1 97 97 GLU N N 15 124.990 0.009 . 1 . . . . . 97 GLU N . 52759 1 371 . 1 . 1 98 98 LEU H H 1 8.511 0.001 . 1 . . . . . 98 LEU H . 52759 1 372 . 1 . 1 98 98 LEU CA C 13 53.062 0.004 . 1 . . . . . 98 LEU CA . 52759 1 373 . 1 . 1 98 98 LEU CB C 13 39.960 0.007 . 1 . . . . . 98 LEU CB . 52759 1 374 . 1 . 1 98 98 LEU N N 15 125.120 0.013 . 1 . . . . . 98 LEU N . 52759 1 375 . 1 . 1 99 99 LYS H H 1 7.998 0.001 . 1 . . . . . 99 LYS H . 52759 1 376 . 1 . 1 99 99 LYS CA C 13 58.548 0.026 . 1 . . . . . 99 LYS CA . 52759 1 377 . 1 . 1 99 99 LYS CB C 13 34.654 0.016 . 1 . . . . . 99 LYS CB . 52759 1 378 . 1 . 1 99 99 LYS N N 15 120.568 0.007 . 1 . . . . . 99 LYS N . 52759 1 379 . 1 . 1 100 100 TYR H H 1 7.681 0.001 . 1 . . . . . 100 TYR H . 52759 1 380 . 1 . 1 100 100 TYR CA C 13 52.698 0.000 . 1 . . . . . 100 TYR CA . 52759 1 381 . 1 . 1 100 100 TYR CB C 13 40.622 0.000 . 1 . . . . . 100 TYR CB . 52759 1 382 . 1 . 1 100 100 TYR N N 15 116.400 0.005 . 1 . . . . . 100 TYR N . 52759 1 383 . 1 . 1 101 101 PRO CA C 13 62.596 0.009 . 1 . . . . . 101 PRO CA . 52759 1 384 . 1 . 1 101 101 PRO CB C 13 32.012 0.006 . 1 . . . . . 101 PRO CB . 52759 1 385 . 1 . 1 102 102 LEU H H 1 8.670 0.000 . 1 . . . . . 102 LEU H . 52759 1 386 . 1 . 1 102 102 LEU CA C 13 54.362 0.008 . 1 . . . . . 102 LEU CA . 52759 1 387 . 1 . 1 102 102 LEU CB C 13 41.896 0.013 . 1 . . . . . 102 LEU CB . 52759 1 388 . 1 . 1 102 102 LEU N N 15 128.405 0.009 . 1 . . . . . 102 LEU N . 52759 1 389 . 1 . 1 103 103 ASN H H 1 8.517 0.000 . 1 . . . . . 103 ASN H . 52759 1 390 . 1 . 1 103 103 ASN CA C 13 53.379 0.016 . 1 . . . . . 103 ASN CA . 52759 1 391 . 1 . 1 103 103 ASN CB C 13 39.046 0.013 . 1 . . . . . 103 ASN CB . 52759 1 392 . 1 . 1 103 103 ASN N N 15 126.195 0.006 . 1 . . . . . 103 ASN N . 52759 1 393 . 1 . 1 104 104 CYS H H 1 8.536 0.000 . 1 . . . . . 104 CYS H . 52759 1 394 . 1 . 1 104 104 CYS CA C 13 59.215 0.017 . 1 . . . . . 104 CYS CA . 52759 1 395 . 1 . 1 104 104 CYS CB C 13 27.222 0.008 . 1 . . . . . 104 CYS CB . 52759 1 396 . 1 . 1 104 104 CYS N N 15 121.841 0.010 . 1 . . . . . 104 CYS N . 52759 1 397 . 1 . 1 105 105 ALA H H 1 8.467 0.001 . 1 . . . . . 105 ALA H . 52759 1 398 . 1 . 1 105 105 ALA CA C 13 52.379 0.005 . 1 . . . . . 105 ALA CA . 52759 1 399 . 1 . 1 105 105 ALA CB C 13 19.776 0.021 . 1 . . . . . 105 ALA CB . 52759 1 400 . 1 . 1 105 105 ALA N N 15 129.486 0.006 . 1 . . . . . 105 ALA N . 52759 1 stop_ save_