data_27320 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27320 _Entry.Title ; Hierarchical regulation of FOXO1 by AMPK and AKT through interactions with 14-3-3 proteins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-11-30 _Entry.Accession_date 2017-11-30 _Entry.Last_release_date 2017-12-01 _Entry.Original_release_date 2017-12-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 'chemical shift for backbone N-terminal domain of FOXO1 phosphorylated on S22' _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 Maria Saline . . . . 27320 2 Lukas Badertscher . . . . 27320 3 Anders Gunnarsson . . . . 27320 4 Melanie Snow . . . . 27320 5 Tomas Jacso . . . . 27320 6 Tyrrell Norris . . . . 27320 7 Arjan Snijder . . . . 27320 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Discovery Sciences Innovative Medicines and Early Development Biotech Unit, AstraZeneca, Gothenburg, Sweden' . 27320 2 . 'Discovery Sciences Innovative Medicines and Early Development Biotech Unit, AstraZeneca, Macclesfield, UK' . 27320 3 . 'Nuevolution AB (publ.), R nnegade 8, DK-2100 Copenhagen, Denmark' . 27320 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27320 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 78 27320 '15N chemical shifts' 41 27320 '1H chemical shifts' 39 27320 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-11-11 2017-11-30 update BMRB 'update entry citation' 27320 1 . . 2019-07-15 2017-11-30 original author 'original release' 27320 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27336 'N-terminal domain of FOXO1' 27320 BMRB 27337 'N-terminal FOXO1 pThr24' 27320 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27320 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31308176 _Citation.Full_citation . _Citation.Title ; AMPK and AKT protein kinases hierarchically phosphorylate the N-terminus of the FOXO1 transcription factor, modulating interactions with 14-3-3 proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 294 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 13106 _Citation.Page_last 13116 _Citation.Year 2019 _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 Maria Saline M. . . . 27320 1 2 Lukas Badertscher L. . . . 27320 1 3 Madita Wolter M. . . . 27320 1 4 Roxanne Lau R. . . . 27320 1 5 Anders Gunnarsson A. . . . 27320 1 6 Tomas Jacso T. . . . 27320 1 7 Tyrrell Norris T. . . . 27320 1 8 Christian Ottmann C. . . . 27320 1 9 Arjan Snijder A. . . . 27320 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FOXO1 27320 1 phosphorylation 27320 1 regulation 27320 1 transcriptionfactor 27320 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27320 _Assembly.ID 1 _Assembly.Name 'N-terminal domain of FOXO1 phosphorylated on S22' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7622.1 _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-terminal domain of FOXO1 phosphorylated on S22' 1 $FOXO1_(1-46)_protein_HN-tagged A . yes native no no . . . 27320 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FOXO1_(1-46)_protein_HN-tagged _Entity.Sf_category entity _Entity.Sf_framecode FOXO1_(1-46)_protein_HN-tagged _Entity.Entry_ID 27320 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'N-terminal domain of FOXO1 phosphorylated on S22' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MAHNHNHNHNHNHNENLYFQ GMAEAPQVVEIDPDFEPLPR PRXCTWPLPRPEFSQSNSAT SSPAPSG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Residues 1-21 represent a non-native affinity tag, followed by the initial 45 residues in FOXO1.' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal domain of FOXO1' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7622.1 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Ser 22, number 43 in the polypeptide, is phosphorylated.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes BMRB 27336 . 'N-terminal domain of FOXO1' . . . . . . . . . . . . . . 27320 1 2 yes BMRB 27337 . 'N-terminal FOXO1 pThr24' . . . . . . . . . . . . . . 27320 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'transcription factor' 27320 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27320 1 2 . ALA . 27320 1 3 . HIS . 27320 1 4 . ASN . 27320 1 5 . HIS . 27320 1 6 . ASN . 27320 1 7 . HIS . 27320 1 8 . ASN . 27320 1 9 . HIS . 27320 1 10 . ASN . 27320 1 11 . HIS . 27320 1 12 . ASN . 27320 1 13 . HIS . 27320 1 14 . ASN . 27320 1 15 . GLU . 27320 1 16 . ASN . 27320 1 17 . LEU . 27320 1 18 . TYR . 27320 1 19 . PHE . 27320 1 20 . GLN . 27320 1 21 . GLY . 27320 1 22 . MET . 27320 1 23 . ALA . 27320 1 24 . GLU . 27320 1 25 . ALA . 27320 1 26 . PRO . 27320 1 27 . GLN . 27320 1 28 . VAL . 27320 1 29 . VAL . 27320 1 30 . GLU . 27320 1 31 . ILE . 27320 1 32 . ASP . 27320 1 33 . PRO . 27320 1 34 . ASP . 27320 1 35 . PHE . 27320 1 36 . GLU . 27320 1 37 . PRO . 27320 1 38 . LEU . 27320 1 39 . PRO . 27320 1 40 . ARG . 27320 1 41 . PRO . 27320 1 42 . ARG . 27320 1 43 . SEP . 27320 1 44 . CYS . 27320 1 45 . THR . 27320 1 46 . TRP . 27320 1 47 . PRO . 27320 1 48 . LEU . 27320 1 49 . PRO . 27320 1 50 . ARG . 27320 1 51 . PRO . 27320 1 52 . GLU . 27320 1 53 . PHE . 27320 1 54 . SER . 27320 1 55 . GLN . 27320 1 56 . SER . 27320 1 57 . ASN . 27320 1 58 . SER . 27320 1 59 . ALA . 27320 1 60 . THR . 27320 1 61 . SER . 27320 1 62 . SER . 27320 1 63 . PRO . 27320 1 64 . ALA . 27320 1 65 . PRO . 27320 1 66 . SER . 27320 1 67 . GLY . 27320 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 27320 1 . ALA 2 2 27320 1 . HIS 3 3 27320 1 . ASN 4 4 27320 1 . HIS 5 5 27320 1 . ASN 6 6 27320 1 . HIS 7 7 27320 1 . ASN 8 8 27320 1 . HIS 9 9 27320 1 . ASN 10 10 27320 1 . HIS 11 11 27320 1 . ASN 12 12 27320 1 . HIS 13 13 27320 1 . ASN 14 14 27320 1 . GLU 15 15 27320 1 . ASN 16 16 27320 1 . LEU 17 17 27320 1 . TYR 18 18 27320 1 . PHE 19 19 27320 1 . GLN 20 20 27320 1 . GLY 21 21 27320 1 . MET 22 22 27320 1 . ALA 23 23 27320 1 . GLU 24 24 27320 1 . ALA 25 25 27320 1 . PRO 26 26 27320 1 . GLN 27 27 27320 1 . VAL 28 28 27320 1 . VAL 29 29 27320 1 . GLU 30 30 27320 1 . ILE 31 31 27320 1 . ASP 32 32 27320 1 . PRO 33 33 27320 1 . ASP 34 34 27320 1 . PHE 35 35 27320 1 . GLU 36 36 27320 1 . PRO 37 37 27320 1 . LEU 38 38 27320 1 . PRO 39 39 27320 1 . ARG 40 40 27320 1 . PRO 41 41 27320 1 . ARG 42 42 27320 1 . SEP 43 43 27320 1 . CYS 44 44 27320 1 . THR 45 45 27320 1 . TRP 46 46 27320 1 . PRO 47 47 27320 1 . LEU 48 48 27320 1 . PRO 49 49 27320 1 . ARG 50 50 27320 1 . PRO 51 51 27320 1 . GLU 52 52 27320 1 . PHE 53 53 27320 1 . SER 54 54 27320 1 . GLN 55 55 27320 1 . SER 56 56 27320 1 . ASN 57 57 27320 1 . SER 58 58 27320 1 . ALA 59 59 27320 1 . THR 60 60 27320 1 . SER 61 61 27320 1 . SER 62 62 27320 1 . PRO 63 63 27320 1 . ALA 64 64 27320 1 . PRO 65 65 27320 1 . SER 66 66 27320 1 . GLY 67 67 27320 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27320 _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 $FOXO1_(1-46)_protein_HN-tagged . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens - - . . . . . . . . . FOXO1 . 27320 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27320 _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 $FOXO1_(1-46)_protein_HN-tagged . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . pET24 . . . 27320 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27320 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _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 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27320 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27320 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27320 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27320 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27320 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27320 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27320 SEP 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-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27320 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27320 SEP 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 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27320 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27320 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27320 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27320 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27320 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27320 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27320 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27320 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27320 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27320 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27320 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27320 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27320 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27320 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27320 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27320 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27320 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27320 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27320 SEP 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 no N 1 . 27320 SEP 2 . SING N H no N 2 . 27320 SEP 3 . SING N H2 no N 3 . 27320 SEP 4 . SING CA CB no N 4 . 27320 SEP 5 . SING CA C no N 5 . 27320 SEP 6 . SING CA HA no N 6 . 27320 SEP 7 . SING CB OG no N 7 . 27320 SEP 8 . SING CB HB2 no N 8 . 27320 SEP 9 . SING CB HB3 no N 9 . 27320 SEP 10 . SING OG P no N 10 . 27320 SEP 11 . DOUB C O no N 11 . 27320 SEP 12 . SING C OXT no N 12 . 27320 SEP 13 . SING OXT HXT no N 13 . 27320 SEP 14 . DOUB P O1P no N 14 . 27320 SEP 15 . SING P O2P no N 15 . 27320 SEP 16 . SING P O3P no N 16 . 27320 SEP 17 . SING O2P HOP2 no N 17 . 27320 SEP 18 . SING O3P HOP3 no N 18 . 27320 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27320 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FOXO1 (1-45) protein HN-tagged' '[U-98% 13C; U-98% 15N]' . . 1 $FOXO1_(1-46)_protein_HN-tagged . . 200 . . uM . . . . 27320 1 2 'potassium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27320 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27320 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 27320 1 5 MgCl 'natural abundance' . . . . . . 10 . . mM . . . . 27320 1 6 ATP 'natural abundance' . . . . . . 5 . . mM . . . . 27320 1 7 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 27320 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27320 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27320 1 pH 6.7 . pH 27320 1 pressure 1 . atm 27320 1 temperature 293 . K 27320 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27320 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27320 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27320 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27320 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'w coldprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27320 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'w coldprobe' . . 27320 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27320 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27320 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27320 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27320 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 na 'methyl carbon' . . . . ppm 0 external indirect 1.0 . . . . . 27320 1 H 1 na protons . . . . ppm 0 external indirect 1.0 . . . . . 27320 1 N 15 na nitrogen . . . . ppm 0 external indirect 1.0 . . . . . 27320 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27320 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D HNCA' . . . 27320 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 $CCPNMR . . 27320 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 14 14 ASN H H 1 8.293 0.006 . 1 . . . . . 14 ASN H . 27320 1 2 . 1 1 14 14 ASN CA C 13 53.653 0.000 . 1 . . . . . 14 ASN CA . 27320 1 3 . 1 1 14 14 ASN CB C 13 38.599 0.000 . 1 . . . . . 14 ASN CB . 27320 1 4 . 1 1 14 14 ASN N N 15 118.690 0.061 . 1 . . . . . 14 ASN N . 27320 1 5 . 1 1 16 16 ASN H H 1 8.244 0.137 . 1 . . . . . 16 ASN H . 27320 1 6 . 1 1 16 16 ASN CA C 13 53.186 0.000 . 1 . . . . . 16 ASN CA . 27320 1 7 . 1 1 16 16 ASN CB C 13 38.627 0.000 . 1 . . . . . 16 ASN CB . 27320 1 8 . 1 1 16 16 ASN N N 15 119.540 0.245 . 1 . . . . . 16 ASN N . 27320 1 9 . 1 1 17 17 LEU H H 1 7.893 0.007 . 1 . . . . . 17 LEU H . 27320 1 10 . 1 1 17 17 LEU CA C 13 55.654 0.000 . 1 . . . . . 17 LEU CA . 27320 1 11 . 1 1 17 17 LEU CB C 13 38.600 0.000 . 1 . . . . . 17 LEU CB . 27320 1 12 . 1 1 17 17 LEU N N 15 121.727 0.072 . 1 . . . . . 17 LEU N . 27320 1 13 . 1 1 18 18 TYR H H 1 7.887 0.000 . 1 . . . . . 18 TYR H . 27320 1 14 . 1 1 18 18 TYR CA C 13 38.582 0.000 . 1 . . . . . 18 TYR CA . 27320 1 15 . 1 1 18 18 TYR N N 15 119.686 0.003 . 1 . . . . . 18 TYR N . 27320 1 16 . 1 1 19 19 PHE H H 1 7.837 0.000 . 1 . . . . . 19 PHE H . 27320 1 17 . 1 1 19 19 PHE CA C 13 57.856 0.000 . 1 . . . . . 19 PHE CA . 27320 1 18 . 1 1 19 19 PHE N N 15 121.333 0.004 . 1 . . . . . 19 PHE N . 27320 1 19 . 1 1 20 20 GLN H H 1 8.148 0.000 . 1 . . . . . 20 GLN H . 27320 1 20 . 1 1 20 20 GLN CA C 13 56.143 0.000 . 1 . . . . . 20 GLN CA . 27320 1 21 . 1 1 20 20 GLN CB C 13 29.183 0.000 . 1 . . . . . 20 GLN CB . 27320 1 22 . 1 1 20 20 GLN N N 15 121.928 0.013 . 1 . . . . . 20 GLN N . 27320 1 23 . 1 1 21 21 GLY H H 1 7.887 0.001 . 1 . . . . . 21 GLY H . 27320 1 24 . 1 1 21 21 GLY CA C 13 45.296 0.000 . 1 . . . . . 21 GLY CA . 27320 1 25 . 1 1 21 21 GLY N N 15 109.442 0.003 . 1 . . . . . 21 GLY N . 27320 1 26 . 1 1 22 22 MET H H 1 7.967 0.001 . 1 . . . . . 22 MET H . 27320 1 27 . 1 1 22 22 MET CA C 13 55.597 0.000 . 1 . . . . . 22 MET CA . 27320 1 28 . 1 1 22 22 MET CB C 13 33.047 0.000 . 1 . . . . . 22 MET CB . 27320 1 29 . 1 1 22 22 MET N N 15 119.669 0.014 . 1 . . . . . 22 MET N . 27320 1 30 . 1 1 23 23 ALA H H 1 8.214 0.000 . 1 . . . . . 23 ALA H . 27320 1 31 . 1 1 23 23 ALA CA C 13 52.698 0.000 . 1 . . . . . 23 ALA CA . 27320 1 32 . 1 1 23 23 ALA CB C 13 19.272 0.000 . 1 . . . . . 23 ALA CB . 27320 1 33 . 1 1 23 23 ALA N N 15 125.051 0.003 . 1 . . . . . 23 ALA N . 27320 1 34 . 1 1 24 24 GLU H H 1 8.165 0.000 . 1 . . . . . 24 GLU H . 27320 1 35 . 1 1 24 24 GLU CA C 13 55.986 0.000 . 1 . . . . . 24 GLU CA . 27320 1 36 . 1 1 24 24 GLU CB C 13 30.445 0.000 . 1 . . . . . 24 GLU CB . 27320 1 37 . 1 1 24 24 GLU N N 15 119.707 0.003 . 1 . . . . . 24 GLU N . 27320 1 38 . 1 1 25 25 ALA H H 1 8.165 0.000 . 1 . . . . . 25 ALA H . 27320 1 39 . 1 1 25 25 ALA CA C 13 50.295 0.000 . 1 . . . . . 25 ALA CA . 27320 1 40 . 1 1 25 25 ALA CB C 13 18.162 0.000 . 1 . . . . . 25 ALA CB . 27320 1 41 . 1 1 25 25 ALA N N 15 126.360 0.007 . 1 . . . . . 25 ALA N . 27320 1 42 . 1 1 27 27 GLN CA C 13 57.106 0.000 . 1 . . . . . 27 GLN CA . 27320 1 43 . 1 1 27 27 GLN CB C 13 29.906 0.000 . 1 . . . . . 27 GLN CB . 27320 1 44 . 1 1 27 27 GLN N N 15 121.243 0.000 . 1 . . . . . 27 GLN N . 27320 1 45 . 1 1 28 28 VAL H H 1 8.156 0.000 . 1 . . . . . 28 VAL H . 27320 1 46 . 1 1 28 28 VAL CA C 13 62.441 0.000 . 1 . . . . . 28 VAL CA . 27320 1 47 . 1 1 28 28 VAL CB C 13 32.667 0.000 . 1 . . . . . 28 VAL CB . 27320 1 48 . 1 1 28 28 VAL N N 15 122.541 0.009 . 1 . . . . . 28 VAL N . 27320 1 49 . 1 1 29 29 VAL H H 1 8.148 0.000 . 1 . . . . . 29 VAL H . 27320 1 50 . 1 1 29 29 VAL CA C 13 62.237 0.000 . 1 . . . . . 29 VAL CA . 27320 1 51 . 1 1 29 29 VAL CB C 13 32.760 0.000 . 1 . . . . . 29 VAL CB . 27320 1 52 . 1 1 29 29 VAL N N 15 124.794 0.003 . 1 . . . . . 29 VAL N . 27320 1 53 . 1 1 30 30 GLU H H 1 8.369 0.000 . 1 . . . . . 30 GLU H . 27320 1 54 . 1 1 30 30 GLU CA C 13 56.144 0.000 . 1 . . . . . 30 GLU CA . 27320 1 55 . 1 1 30 30 GLU CB C 13 30.414 0.000 . 1 . . . . . 30 GLU CB . 27320 1 56 . 1 1 30 30 GLU N N 15 125.517 0.010 . 1 . . . . . 30 GLU N . 27320 1 57 . 1 1 31 31 ILE H H 1 8.153 0.131 . 1 . . . . . 31 ILE H . 27320 1 58 . 1 1 31 31 ILE CA C 13 60.634 0.000 . 1 . . . . . 31 ILE CA . 27320 1 59 . 1 1 31 31 ILE CB C 13 39.062 0.000 . 1 . . . . . 31 ILE CB . 27320 1 60 . 1 1 31 31 ILE N N 15 122.373 0.262 . 1 . . . . . 31 ILE N . 27320 1 61 . 1 1 32 32 ASP H H 1 8.214 0.000 . 1 . . . . . 32 ASP H . 27320 1 62 . 1 1 32 32 ASP N N 15 124.981 0.000 . 1 . . . . . 32 ASP N . 27320 1 63 . 1 1 34 34 ASP H H 1 8.258 0.001 . 1 . . . . . 34 ASP H . 27320 1 64 . 1 1 34 34 ASP CA C 13 54.351 0.000 . 1 . . . . . 34 ASP CA . 27320 1 65 . 1 1 34 34 ASP CB C 13 40.828 0.000 . 1 . . . . . 34 ASP CB . 27320 1 66 . 1 1 34 34 ASP N N 15 118.794 0.000 . 1 . . . . . 34 ASP N . 27320 1 67 . 1 1 35 35 PHE H H 1 7.730 0.001 . 1 . . . . . 35 PHE H . 27320 1 68 . 1 1 35 35 PHE CA C 13 58.046 0.000 . 1 . . . . . 35 PHE CA . 27320 1 69 . 1 1 35 35 PHE CB C 13 39.899 0.000 . 1 . . . . . 35 PHE CB . 27320 1 70 . 1 1 35 35 PHE N N 15 120.261 0.024 . 1 . . . . . 35 PHE N . 27320 1 71 . 1 1 36 36 GLU H H 1 7.927 0.000 . 1 . . . . . 36 GLU H . 27320 1 72 . 1 1 36 36 GLU CA C 13 53.644 0.000 . 1 . . . . . 36 GLU CA . 27320 1 73 . 1 1 36 36 GLU CB C 13 30.364 0.000 . 1 . . . . . 36 GLU CB . 27320 1 74 . 1 1 36 36 GLU N N 15 125.209 0.006 . 1 . . . . . 36 GLU N . 27320 1 75 . 1 1 38 38 LEU H H 1 8.375 0.000 . 1 . . . . . 38 LEU H . 27320 1 76 . 1 1 38 38 LEU CA C 13 51.983 0.000 . 1 . . . . . 38 LEU CA . 27320 1 77 . 1 1 38 38 LEU CB C 13 41.234 0.000 . 1 . . . . . 38 LEU CB . 27320 1 78 . 1 1 38 38 LEU N N 15 126.618 0.002 . 1 . . . . . 38 LEU N . 27320 1 79 . 1 1 40 40 ARG H H 1 8.258 0.001 . 1 . . . . . 40 ARG H . 27320 1 80 . 1 1 40 40 ARG CA C 13 53.959 0.000 . 1 . . . . . 40 ARG CA . 27320 1 81 . 1 1 40 40 ARG CB C 13 30.070 0.000 . 1 . . . . . 40 ARG CB . 27320 1 82 . 1 1 40 40 ARG N N 15 122.325 0.014 . 1 . . . . . 40 ARG N . 27320 1 83 . 1 1 42 42 ARG H H 1 8.361 0.000 . 1 . . . . . 42 ARG H . 27320 1 84 . 1 1 42 42 ARG CA C 13 56.111 0.000 . 1 . . . . . 42 ARG CA . 27320 1 85 . 1 1 42 42 ARG CB C 13 30.814 0.000 . 1 . . . . . 42 ARG CB . 27320 1 86 . 1 1 42 42 ARG N N 15 121.518 0.641 . 1 . . . . . 42 ARG N . 27320 1 87 . 1 1 43 43 SEP H H 1 9.008 0.001 . 1 . . . . . 43 SER H . 27320 1 88 . 1 1 43 43 SEP CA C 13 58.123 0.000 . 1 . . . . . 43 SER CA . 27320 1 89 . 1 1 43 43 SEP CB C 13 65.561 0.000 . 1 . . . . . 43 SER CB . 27320 1 90 . 1 1 43 43 SEP N N 15 118.797 0.000 . 1 . . . . . 43 SER N . 27320 1 91 . 1 1 44 44 CYS H H 1 8.255 0.000 . 1 . . . . . 44 CYS H . 27320 1 92 . 1 1 44 44 CYS CA C 13 58.346 0.000 . 1 . . . . . 44 CYS CA . 27320 1 93 . 1 1 44 44 CYS CB C 13 27.928 0.000 . 1 . . . . . 44 CYS CB . 27320 1 94 . 1 1 44 44 CYS N N 15 120.416 0.000 . 1 . . . . . 44 CYS N . 27320 1 95 . 1 1 45 45 THR H H 1 7.936 0.000 . 1 . . . . . 45 THR H . 27320 1 96 . 1 1 45 45 THR CA C 13 61.679 0.000 . 1 . . . . . 45 THR CA . 27320 1 97 . 1 1 45 45 THR CB C 13 69.634 0.000 . 1 . . . . . 45 THR CB . 27320 1 98 . 1 1 45 45 THR N N 15 117.971 0.074 . 1 . . . . . 45 THR N . 27320 1 99 . 1 1 46 46 TRP H H 1 8.031 0.142 . 1 . . . . . 46 TRP H . 27320 1 100 . 1 1 46 46 TRP CA C 13 54.718 0.000 . 1 . . . . . 46 TRP CA . 27320 1 101 . 1 1 46 46 TRP CB C 13 29.154 0.000 . 1 . . . . . 46 TRP CB . 27320 1 102 . 1 1 46 46 TRP N N 15 123.823 0.151 . 1 . . . . . 46 TRP N . 27320 1 103 . 1 1 48 48 LEU H H 1 8.015 0.207 . 1 . . . . . 48 LEU H . 27320 1 104 . 1 1 48 48 LEU CA C 13 52.935 0.074 . 1 . . . . . 48 LEU CA . 27320 1 105 . 1 1 48 48 LEU CB C 13 41.711 0.169 . 1 . . . . . 48 LEU CB . 27320 1 106 . 1 1 48 48 LEU N N 15 123.424 0.253 . 1 . . . . . 48 LEU N . 27320 1 107 . 1 1 50 50 ARG H H 1 7.945 0.000 . 1 . . . . . 50 ARG H . 27320 1 108 . 1 1 50 50 ARG N N 15 123.050 0.000 . 1 . . . . . 50 ARG N . 27320 1 109 . 1 1 52 52 GLU H H 1 8.574 0.000 . 1 . . . . . 52 GLU H . 27320 1 110 . 1 1 52 52 GLU CA C 13 56.991 0.000 . 1 . . . . . 52 GLU CA . 27320 1 111 . 1 1 52 52 GLU CB C 13 29.810 0.000 . 1 . . . . . 52 GLU CB . 27320 1 112 . 1 1 52 52 GLU N N 15 120.663 0.008 . 1 . . . . . 52 GLU N . 27320 1 113 . 1 1 53 53 PHE H H 1 8.072 0.000 . 1 . . . . . 53 PHE H . 27320 1 114 . 1 1 53 53 PHE CA C 13 57.317 0.000 . 1 . . . . . 53 PHE CA . 27320 1 115 . 1 1 53 53 PHE CB C 13 39.436 0.000 . 1 . . . . . 53 PHE CB . 27320 1 116 . 1 1 53 53 PHE N N 15 120.601 0.002 . 1 . . . . . 53 PHE N . 27320 1 117 . 1 1 54 54 SER CA C 13 58.247 0.000 . 1 . . . . . 54 SER CA . 27320 1 118 . 1 1 54 54 SER CB C 13 63.851 0.000 . 1 . . . . . 54 SER CB . 27320 1 119 . 1 1 55 55 GLN H H 1 8.311 0.001 . 1 . . . . . 55 GLN H . 27320 1 120 . 1 1 55 55 GLN CA C 13 55.847 0.000 . 1 . . . . . 55 GLN CA . 27320 1 121 . 1 1 55 55 GLN CB C 13 29.368 0.000 . 1 . . . . . 55 GLN CB . 27320 1 122 . 1 1 55 55 GLN N N 15 122.337 0.009 . 1 . . . . . 55 GLN N . 27320 1 123 . 1 1 56 56 SER H H 1 8.240 0.001 . 1 . . . . . 56 SER H . 27320 1 124 . 1 1 56 56 SER CA C 13 58.457 0.000 . 1 . . . . . 56 SER CA . 27320 1 125 . 1 1 56 56 SER CB C 13 63.698 0.000 . 1 . . . . . 56 SER CB . 27320 1 126 . 1 1 56 56 SER N N 15 116.578 0.009 . 1 . . . . . 56 SER N . 27320 1 127 . 1 1 57 57 ASN CA C 13 53.161 0.000 . 1 . . . . . 57 ASN CA . 27320 1 128 . 1 1 57 57 ASN CB C 13 38.850 0.000 . 1 . . . . . 57 ASN CB . 27320 1 129 . 1 1 58 58 SER H H 1 8.177 0.000 . 1 . . . . . 58 SER H . 27320 1 130 . 1 1 58 58 SER CA C 13 58.472 0.000 . 1 . . . . . 58 SER CA . 27320 1 131 . 1 1 58 58 SER CB C 13 63.748 0.000 . 1 . . . . . 58 SER CB . 27320 1 132 . 1 1 58 58 SER N N 15 116.159 0.006 . 1 . . . . . 58 SER N . 27320 1 133 . 1 1 59 59 ALA H H 1 8.265 0.000 . 1 . . . . . 59 ALA H . 27320 1 134 . 1 1 59 59 ALA CA C 13 52.886 0.000 . 1 . . . . . 59 ALA CA . 27320 1 135 . 1 1 59 59 ALA CB C 13 19.189 0.000 . 1 . . . . . 59 ALA CB . 27320 1 136 . 1 1 59 59 ALA N N 15 125.791 0.007 . 1 . . . . . 59 ALA N . 27320 1 137 . 1 1 60 60 THR H H 1 7.981 0.000 . 1 . . . . . 60 THR H . 27320 1 138 . 1 1 60 60 THR CA C 13 61.609 0.000 . 1 . . . . . 60 THR CA . 27320 1 139 . 1 1 60 60 THR CB C 13 69.628 0.000 . 1 . . . . . 60 THR CB . 27320 1 140 . 1 1 60 60 THR N N 15 112.384 0.006 . 1 . . . . . 60 THR N . 27320 1 141 . 1 1 61 61 SER H H 1 8.124 0.000 . 1 . . . . . 61 SER H . 27320 1 142 . 1 1 61 61 SER CA C 13 58.321 0.000 . 1 . . . . . 61 SER CA . 27320 1 143 . 1 1 61 61 SER CB C 13 63.903 0.000 . 1 . . . . . 61 SER CB . 27320 1 144 . 1 1 61 61 SER N N 15 117.991 0.003 . 1 . . . . . 61 SER N . 27320 1 145 . 1 1 62 62 SER H H 1 8.238 0.001 . 1 . . . . . 62 SER H . 27320 1 146 . 1 1 62 62 SER CA C 13 56.501 0.000 . 1 . . . . . 62 SER CA . 27320 1 147 . 1 1 62 62 SER CB C 13 63.366 0.000 . 1 . . . . . 62 SER CB . 27320 1 148 . 1 1 62 62 SER N N 15 118.940 0.006 . 1 . . . . . 62 SER N . 27320 1 149 . 1 1 64 64 ALA H H 1 8.313 0.000 . 1 . . . . . 64 ALA H . 27320 1 150 . 1 1 64 64 ALA CA C 13 50.299 0.000 . 1 . . . . . 64 ALA CA . 27320 1 151 . 1 1 64 64 ALA CB C 13 18.031 0.000 . 1 . . . . . 64 ALA CB . 27320 1 152 . 1 1 64 64 ALA N N 15 126.002 0.004 . 1 . . . . . 64 ALA N . 27320 1 153 . 1 1 66 66 SER CA C 13 58.389 0.000 . 1 . . . . . 66 SER CA . 27320 1 154 . 1 1 66 66 SER CB C 13 64.194 0.000 . 1 . . . . . 66 SER CB . 27320 1 155 . 1 1 66 66 SER N N 15 116.220 0.010 . 1 . . . . . 66 SER N . 27320 1 156 . 1 1 67 67 GLY H H 1 7.908 0.000 . 1 . . . . . 67 GLY H . 27320 1 157 . 1 1 67 67 GLY CA C 13 46.074 0.000 . 1 . . . . . 67 GLY CA . 27320 1 158 . 1 1 67 67 GLY N N 15 116.922 0.000 . 1 . . . . . 67 GLY N . 27320 1 stop_ save_