data_27647 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27647 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for phosphorylated KID domain (C90A, V118D) of CREB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-10-12 _Entry.Accession_date 2018-10-12 _Entry.Last_release_date 2018-10-12 _Entry.Original_release_date 2018-10-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sergey Shnitkind . . . . 27647 2 'H. Jane' Dyson . . . . 27647 3 Peter Wright . E. . . 27647 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27647 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Scripps Research Institute' . 27647 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 27647 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 27647 '15N chemical shifts' 91 27647 '1H chemical shifts' 91 27647 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 . . 2019-04-24 2018-10-12 update BMRB 'update entry citation' 27647 1 . . 2019-01-08 2018-10-12 original author 'original release' 27647 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27648 'Kinase Inducible Domain of CREB' 27647 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27647 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30507144 _Citation.Full_citation . _Citation.Title ; Structural basis for graded inhibition of CREB:DNA interactions by multi-site phosphorylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 57 _Citation.Journal_issue 51 _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 6964 _Citation.Page_last 6972 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sergey Shnitkind . . . . 27647 1 2 Maria Martinez-Yamout . A. . . 27647 1 3 'H. Jane' Dyson . . . . 27647 1 4 Peter Wright . E. . . 27647 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27647 _Assembly.ID 1 _Assembly.Name Phosphorylated-KID _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'Phosphorylated Kinase Inducible Domain (KID) of CREB' _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 phosphorylated-KID 1 $phosphorylated-KID A . yes native no no . . . 27647 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_phosphorylated-KID _Entity.Sf_category entity _Entity.Sf_framecode phosphorylated-KID _Entity.Entry_ID 27647 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name phosphorylated-KID _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 ; GTVQSSAKDLKRLFSGTQIS TIAEXEDXQEXVDXDTDSQK RREILSRRPSYRKILNDLSS DAPGVPRIEEEKXEEET ; _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 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C90A, V118D' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Phosphorylated pS108, pS111, pS114, pS117, pS156' _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 SP P16220 . CREB1 . . . . . . . . . . . . . . 27647 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Activator 27647 1 DNA-binding 27647 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 84 GLY . 27647 1 2 85 THR . 27647 1 3 86 VAL . 27647 1 4 87 GLN . 27647 1 5 88 SER . 27647 1 6 89 SER . 27647 1 7 90 ALA . 27647 1 8 91 LYS . 27647 1 9 92 ASP . 27647 1 10 93 LEU . 27647 1 11 94 LYS . 27647 1 12 95 ARG . 27647 1 13 96 LEU . 27647 1 14 97 PHE . 27647 1 15 98 SER . 27647 1 16 99 GLY . 27647 1 17 100 THR . 27647 1 18 101 GLN . 27647 1 19 102 ILE . 27647 1 20 103 SER . 27647 1 21 104 THR . 27647 1 22 105 ILE . 27647 1 23 106 ALA . 27647 1 24 107 GLU . 27647 1 25 108 SEP . 27647 1 26 109 GLU . 27647 1 27 110 ASP . 27647 1 28 111 SEP . 27647 1 29 112 GLN . 27647 1 30 113 GLU . 27647 1 31 114 SEP . 27647 1 32 115 VAL . 27647 1 33 116 ASP . 27647 1 34 117 SEP . 27647 1 35 118 ASP . 27647 1 36 119 THR . 27647 1 37 120 ASP . 27647 1 38 121 SER . 27647 1 39 122 GLN . 27647 1 40 123 LYS . 27647 1 41 124 ARG . 27647 1 42 125 ARG . 27647 1 43 126 GLU . 27647 1 44 127 ILE . 27647 1 45 128 LEU . 27647 1 46 129 SER . 27647 1 47 130 ARG . 27647 1 48 131 ARG . 27647 1 49 132 PRO . 27647 1 50 133 SER . 27647 1 51 134 TYR . 27647 1 52 135 ARG . 27647 1 53 136 LYS . 27647 1 54 137 ILE . 27647 1 55 138 LEU . 27647 1 56 139 ASN . 27647 1 57 140 ASP . 27647 1 58 141 LEU . 27647 1 59 142 SER . 27647 1 60 143 SER . 27647 1 61 144 ASP . 27647 1 62 145 ALA . 27647 1 63 146 PRO . 27647 1 64 147 GLY . 27647 1 65 148 VAL . 27647 1 66 149 PRO . 27647 1 67 150 ARG . 27647 1 68 151 ILE . 27647 1 69 152 GLU . 27647 1 70 153 GLU . 27647 1 71 154 GLU . 27647 1 72 155 LYS . 27647 1 73 156 SEP . 27647 1 74 157 GLU . 27647 1 75 158 GLU . 27647 1 76 159 GLU . 27647 1 77 160 THR . 27647 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27647 1 . THR 2 2 27647 1 . VAL 3 3 27647 1 . GLN 4 4 27647 1 . SER 5 5 27647 1 . SER 6 6 27647 1 . ALA 7 7 27647 1 . LYS 8 8 27647 1 . ASP 9 9 27647 1 . LEU 10 10 27647 1 . LYS 11 11 27647 1 . ARG 12 12 27647 1 . LEU 13 13 27647 1 . PHE 14 14 27647 1 . SER 15 15 27647 1 . GLY 16 16 27647 1 . THR 17 17 27647 1 . GLN 18 18 27647 1 . ILE 19 19 27647 1 . SER 20 20 27647 1 . THR 21 21 27647 1 . ILE 22 22 27647 1 . ALA 23 23 27647 1 . GLU 24 24 27647 1 . SEP 25 25 27647 1 . GLU 26 26 27647 1 . ASP 27 27 27647 1 . SEP 28 28 27647 1 . GLN 29 29 27647 1 . GLU 30 30 27647 1 . SEP 31 31 27647 1 . VAL 32 32 27647 1 . ASP 33 33 27647 1 . SEP 34 34 27647 1 . ASP 35 35 27647 1 . THR 36 36 27647 1 . ASP 37 37 27647 1 . SER 38 38 27647 1 . GLN 39 39 27647 1 . LYS 40 40 27647 1 . ARG 41 41 27647 1 . ARG 42 42 27647 1 . GLU 43 43 27647 1 . ILE 44 44 27647 1 . LEU 45 45 27647 1 . SER 46 46 27647 1 . ARG 47 47 27647 1 . ARG 48 48 27647 1 . PRO 49 49 27647 1 . SER 50 50 27647 1 . TYR 51 51 27647 1 . ARG 52 52 27647 1 . LYS 53 53 27647 1 . ILE 54 54 27647 1 . LEU 55 55 27647 1 . ASN 56 56 27647 1 . ASP 57 57 27647 1 . LEU 58 58 27647 1 . SER 59 59 27647 1 . SER 60 60 27647 1 . ASP 61 61 27647 1 . ALA 62 62 27647 1 . PRO 63 63 27647 1 . GLY 64 64 27647 1 . VAL 65 65 27647 1 . PRO 66 66 27647 1 . ARG 67 67 27647 1 . ILE 68 68 27647 1 . GLU 69 69 27647 1 . GLU 70 70 27647 1 . GLU 71 71 27647 1 . LYS 72 72 27647 1 . SEP 73 73 27647 1 . GLU 74 74 27647 1 . GLU 75 75 27647 1 . GLU 76 76 27647 1 . THR 77 77 27647 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 27647 _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 $phosphorylated-KID . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 27647 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 27647 _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 $phosphorylated-KID . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) [DNAY]' . . . . . pET21a . . . 27647 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 27647 _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 27647 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27647 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27647 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 27647 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27647 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27647 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27647 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 27647 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27647 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 . 27647 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27647 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27647 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27647 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27647 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27647 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27647 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27647 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27647 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27647 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27647 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27647 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27647 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27647 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27647 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27647 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27647 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27647 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27647 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 . 27647 SEP 2 . SING N H no N 2 . 27647 SEP 3 . SING N H2 no N 3 . 27647 SEP 4 . SING CA CB no N 4 . 27647 SEP 5 . SING CA C no N 5 . 27647 SEP 6 . SING CA HA no N 6 . 27647 SEP 7 . SING CB OG no N 7 . 27647 SEP 8 . SING CB HB2 no N 8 . 27647 SEP 9 . SING CB HB3 no N 9 . 27647 SEP 10 . SING OG P no N 10 . 27647 SEP 11 . DOUB C O no N 11 . 27647 SEP 12 . SING C OXT no N 12 . 27647 SEP 13 . SING OXT HXT no N 13 . 27647 SEP 14 . DOUB P O1P no N 14 . 27647 SEP 15 . SING P O2P no N 15 . 27647 SEP 16 . SING P O3P no N 16 . 27647 SEP 17 . SING O2P HOP2 no N 17 . 27647 SEP 18 . SING O3P HOP3 no N 18 . 27647 SEP stop_ save_ save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 27647 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _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 T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _Chem_comp.Processing_site EBI _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27647 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27647 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27647 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 27647 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 27647 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 27647 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 27647 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27647 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 27647 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 27647 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 27647 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 27647 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 27647 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 27647 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 27647 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 27647 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 27647 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 27647 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 27647 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 27647 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 27647 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 27647 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 27647 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 27647 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 27647 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 27647 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 27647 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 27647 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 27647 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 27647 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 27647 TPO 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 . 27647 TPO 2 . SING N H no N 2 . 27647 TPO 3 . SING N H2 no N 3 . 27647 TPO 4 . SING CA CB no N 4 . 27647 TPO 5 . SING CA C no N 5 . 27647 TPO 6 . SING CA HA no N 6 . 27647 TPO 7 . SING CB CG2 no N 7 . 27647 TPO 8 . SING CB OG1 no N 8 . 27647 TPO 9 . SING CB HB no N 9 . 27647 TPO 10 . SING CG2 HG21 no N 10 . 27647 TPO 11 . SING CG2 HG22 no N 11 . 27647 TPO 12 . SING CG2 HG23 no N 12 . 27647 TPO 13 . SING OG1 P no N 13 . 27647 TPO 14 . DOUB P O1P no N 14 . 27647 TPO 15 . SING P O2P no N 15 . 27647 TPO 16 . SING P O3P no N 16 . 27647 TPO 17 . SING O2P HOP2 no N 17 . 27647 TPO 18 . SING O3P HOP3 no N 18 . 27647 TPO 19 . DOUB C O no N 19 . 27647 TPO 20 . SING C OXT no N 20 . 27647 TPO 21 . SING OXT HXT no N 21 . 27647 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27647 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphorylated KID with partial phosphorylation of T119 and S143.' _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 KID '[U-99% 13C; U-99% 15N]' . . 1 $phosphorylated-KID . . 35 . . uM . . . . 27647 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 27647 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27647 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 27647 1 5 D2O '[U-99% 2H]' . . . . . . 5 . . % . . . . 27647 1 6 phosphorylated-pT119-KID '[U-99% 13C; U-99% 15N]' . . 1 $phosphorylated-KID . . 25 . . uM . . . . 27647 1 7 phosphorylated-pS143-KID '[U-99% 13C; U-99% 15N]' . . 1 $phosphorylated-KID . . 25 . . uM . . . . 27647 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 27647 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 27647 1 pressure 1 . atm 27647 1 temperature 298 . K 27647 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27647 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27647 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27647 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27647 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27647 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27647 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27647 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27647 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27647 3 'data analysis' 27647 3 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 27647 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 27647 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 800 . . . 27647 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 27647 _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 . . . . . . . . . . . . . . . . 27647 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27647 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27647 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27647 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27647 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 27647 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . 27647 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external indirect 1.000000000 . . . . . 27647 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . 27647 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 27647 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27647 1 2 '3D HNCACB' . . . 27647 1 3 '3D CBCA(CO)NH' . . . 27647 1 4 '3D HNCO' . . . 27647 1 5 '3D HN(CA)CO' . . . 27647 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 3 $SPARKY . . 27647 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 2 2 THR C C 13 174.564 . . . . . . . . 85 T C . 27647 1 2 . 1 1 2 2 THR CA C 13 61.983 . . . . . . . . 85 T CA . 27647 1 3 . 1 1 2 2 THR CB C 13 69.951 . . . . . . . . 85 T CB . 27647 1 4 . 1 1 3 3 VAL H H 1 8.294 . . . . . . . . 86 V H . 27647 1 5 . 1 1 3 3 VAL C C 13 176.071 . . . . . . . . 86 V C . 27647 1 6 . 1 1 3 3 VAL CA C 13 62.355 . . . . . . . . 86 V CA . 27647 1 7 . 1 1 3 3 VAL CB C 13 32.632 . . . . . . . . 86 V CB . 27647 1 8 . 1 1 3 3 VAL N N 15 123.147 . . . . . . . . 86 V N . 27647 1 9 . 1 1 4 4 GLN H H 1 8.502 . . . . . . . . 87 Q H . 27647 1 10 . 1 1 4 4 GLN C C 13 175.942 . . . . . . . . 87 Q C . 27647 1 11 . 1 1 4 4 GLN CA C 13 55.763 . . . . . . . . 87 Q CA . 27647 1 12 . 1 1 4 4 GLN CB C 13 29.300 . . . . . . . . 87 Q CB . 27647 1 13 . 1 1 4 4 GLN N N 15 124.742 . . . . . . . . 87 Q N . 27647 1 14 . 1 1 5 5 SER H H 1 8.375 . . . . . . . . 88 S H . 27647 1 15 . 1 1 5 5 SER C C 13 174.502 . . . . . . . . 88 S C . 27647 1 16 . 1 1 5 5 SER CA C 13 58.379 . . . . . . . . 88 S CA . 27647 1 17 . 1 1 5 5 SER CB C 13 63.755 . . . . . . . . 88 S CB . 27647 1 18 . 1 1 5 5 SER N N 15 117.755 . . . . . . . . 88 S N . 27647 1 19 . 1 1 6 6 SER H H 1 8.420 . . . . . . . . 89 S H . 27647 1 20 . 1 1 6 6 SER C C 13 174.452 . . . . . . . . 89 S C . 27647 1 21 . 1 1 6 6 SER CA C 13 58.251 . . . . . . . . 89 S CA . 27647 1 22 . 1 1 6 6 SER CB C 13 63.823 . . . . . . . . 89 S CB . 27647 1 23 . 1 1 6 6 SER N N 15 118.154 . . . . . . . . 89 S N . 27647 1 24 . 1 1 7 7 ALA H H 1 8.304 . . . . . . . . 90 A H . 27647 1 25 . 1 1 7 7 ALA C C 13 178.181 . . . . . . . . 90 A C . 27647 1 26 . 1 1 7 7 ALA CA C 13 53.129 . . . . . . . . 90 A CA . 27647 1 27 . 1 1 7 7 ALA CB C 13 18.941 . . . . . . . . 90 A CB . 27647 1 28 . 1 1 7 7 ALA N N 15 125.814 . . . . . . . . 90 A N . 27647 1 29 . 1 1 8 8 LYS H H 1 8.121 . . . . . . . . 91 K H . 27647 1 30 . 1 1 8 8 LYS C C 13 176.616 . . . . . . . . 91 K C . 27647 1 31 . 1 1 8 8 LYS CA C 13 56.878 . . . . . . . . 91 K CA . 27647 1 32 . 1 1 8 8 LYS CB C 13 32.781 . . . . . . . . 91 K CB . 27647 1 33 . 1 1 8 8 LYS N N 15 119.402 . . . . . . . . 91 K N . 27647 1 34 . 1 1 9 9 ASP H H 1 8.082 . . . . . . . . 92 D H . 27647 1 35 . 1 1 9 9 ASP C C 13 176.505 . . . . . . . . 92 D C . 27647 1 36 . 1 1 9 9 ASP CA C 13 54.537 . . . . . . . . 92 D CA . 27647 1 37 . 1 1 9 9 ASP CB C 13 40.844 . . . . . . . . 92 D CB . 27647 1 38 . 1 1 9 9 ASP N N 15 120.484 . . . . . . . . 92 D N . 27647 1 39 . 1 1 10 10 LEU H H 1 8.019 . . . . . . . . 93 L H . 27647 1 40 . 1 1 10 10 LEU C C 13 177.782 . . . . . . . . 93 L C . 27647 1 41 . 1 1 10 10 LEU CA C 13 55.799 . . . . . . . . 93 L CA . 27647 1 42 . 1 1 10 10 LEU CB C 13 42.045 . . . . . . . . 93 L CB . 27647 1 43 . 1 1 10 10 LEU N N 15 122.357 . . . . . . . . 93 L N . 27647 1 44 . 1 1 11 11 LYS H H 1 8.102 . . . . . . . . 94 K H . 27647 1 45 . 1 1 11 11 LYS C C 13 176.910 . . . . . . . . 94 K C . 27647 1 46 . 1 1 11 11 LYS CA C 13 56.934 . . . . . . . . 94 K CA . 27647 1 47 . 1 1 11 11 LYS CB C 13 32.329 . . . . . . . . 94 K CB . 27647 1 48 . 1 1 11 11 LYS N N 15 120.334 . . . . . . . . 94 K N . 27647 1 49 . 1 1 12 12 ARG H H 1 7.949 . . . . . . . . 95 R H . 27647 1 50 . 1 1 12 12 ARG C C 13 176.222 . . . . . . . . 95 R C . 27647 1 51 . 1 1 12 12 ARG CA C 13 56.483 . . . . . . . . 95 R CA . 27647 1 52 . 1 1 12 12 ARG CB C 13 30.441 . . . . . . . . 95 R CB . 27647 1 53 . 1 1 12 12 ARG N N 15 120.507 . . . . . . . . 95 R N . 27647 1 54 . 1 1 13 13 LEU H H 1 8.004 . . . . . . . . 96 L H . 27647 1 55 . 1 1 13 13 LEU C C 13 177.125 . . . . . . . . 96 L C . 27647 1 56 . 1 1 13 13 LEU CA C 13 55.364 . . . . . . . . 96 L CA . 27647 1 57 . 1 1 13 13 LEU CB C 13 42.356 . . . . . . . . 96 L CB . 27647 1 58 . 1 1 13 13 LEU N N 15 122.162 . . . . . . . . 96 L N . 27647 1 59 . 1 1 14 14 PHE H H 1 8.133 . . . . . . . . 97 F H . 27647 1 60 . 1 1 14 14 PHE C C 13 175.777 . . . . . . . . 97 F C . 27647 1 61 . 1 1 14 14 PHE CA C 13 57.633 . . . . . . . . 97 F CA . 27647 1 62 . 1 1 14 14 PHE CB C 13 39.446 . . . . . . . . 97 F CB . 27647 1 63 . 1 1 14 14 PHE N N 15 120.059 . . . . . . . . 97 F N . 27647 1 64 . 1 1 15 15 SER H H 1 8.163 . . . . . . . . 98 S H . 27647 1 65 . 1 1 15 15 SER C C 13 174.780 . . . . . . . . 98 S C . 27647 1 66 . 1 1 15 15 SER CA C 13 58.303 . . . . . . . . 98 S CA . 27647 1 67 . 1 1 15 15 SER CB C 13 63.732 . . . . . . . . 98 S CB . 27647 1 68 . 1 1 15 15 SER N N 15 117.196 . . . . . . . . 98 S N . 27647 1 69 . 1 1 16 16 GLY H H 1 8.008 . . . . . . . . 99 G H . 27647 1 70 . 1 1 16 16 GLY C C 13 174.184 . . . . . . . . 99 G C . 27647 1 71 . 1 1 16 16 GLY CA C 13 45.402 . . . . . . . . 99 G CA . 27647 1 72 . 1 1 16 16 GLY N N 15 110.398 . . . . . . . . 99 G N . 27647 1 73 . 1 1 17 17 THR H H 1 8.005 . . . . . . . . 100 T H . 27647 1 74 . 1 1 17 17 THR C C 13 174.392 . . . . . . . . 100 T C . 27647 1 75 . 1 1 17 17 THR CA C 13 61.967 . . . . . . . . 100 T CA . 27647 1 76 . 1 1 17 17 THR CB C 13 69.630 . . . . . . . . 100 T CB . 27647 1 77 . 1 1 17 17 THR N N 15 113.526 . . . . . . . . 100 T N . 27647 1 78 . 1 1 18 18 GLN H H 1 8.348 . . . . . . . . 101 Q H . 27647 1 79 . 1 1 18 18 GLN C C 13 175.618 . . . . . . . . 101 Q C . 27647 1 80 . 1 1 18 18 GLN CA C 13 55.576 . . . . . . . . 101 Q CA . 27647 1 81 . 1 1 18 18 GLN CB C 13 29.275 . . . . . . . . 101 Q CB . 27647 1 82 . 1 1 18 18 GLN N N 15 122.779 . . . . . . . . 101 Q N . 27647 1 83 . 1 1 19 19 ILE H H 1 8.145 . . . . . . . . 102 I H . 27647 1 84 . 1 1 19 19 ILE C C 13 176.069 . . . . . . . . 102 I C . 27647 1 85 . 1 1 19 19 ILE CA C 13 61.105 . . . . . . . . 102 I CA . 27647 1 86 . 1 1 19 19 ILE CB C 13 38.712 . . . . . . . . 102 I CB . 27647 1 87 . 1 1 19 19 ILE N N 15 122.094 . . . . . . . . 102 I N . 27647 1 88 . 1 1 20 20 SER H H 1 8.321 . . . . . . . . 103 S H . 27647 1 89 . 1 1 20 20 SER C C 13 174.520 . . . . . . . . 103 S C . 27647 1 90 . 1 1 20 20 SER CA C 13 58.112 . . . . . . . . 103 S CA . 27647 1 91 . 1 1 20 20 SER CB C 13 63.801 . . . . . . . . 103 S CB . 27647 1 92 . 1 1 20 20 SER N N 15 119.549 . . . . . . . . 103 S N . 27647 1 93 . 1 1 21 21 THR H H 1 8.129 . . . . . . . . 104 T H . 27647 1 94 . 1 1 21 21 THR C C 13 174.215 . . . . . . . . 104 T C . 27647 1 95 . 1 1 21 21 THR CA C 13 61.765 . . . . . . . . 104 T CA . 27647 1 96 . 1 1 21 21 THR CB C 13 69.588 . . . . . . . . 104 T CB . 27647 1 97 . 1 1 21 21 THR N N 15 116.215 . . . . . . . . 104 T N . 27647 1 98 . 1 1 22 22 ILE H H 1 8.003 . . . . . . . . 105 I H . 27647 1 99 . 1 1 22 22 ILE C C 13 175.488 . . . . . . . . 105 I C . 27647 1 100 . 1 1 22 22 ILE CA C 13 60.910 . . . . . . . . 105 I CA . 27647 1 101 . 1 1 22 22 ILE CB C 13 38.770 . . . . . . . . 105 I CB . 27647 1 102 . 1 1 22 22 ILE N N 15 122.736 . . . . . . . . 105 I N . 27647 1 103 . 1 1 23 23 ALA H H 1 8.315 . . . . . . . . 106 A H . 27647 1 104 . 1 1 23 23 ALA C C 13 177.346 . . . . . . . . 106 A C . 27647 1 105 . 1 1 23 23 ALA CA C 13 52.213 . . . . . . . . 106 A CA . 27647 1 106 . 1 1 23 23 ALA CB C 13 19.361 . . . . . . . . 106 A CB . 27647 1 107 . 1 1 23 23 ALA N N 15 128.578 . . . . . . . . 106 A N . 27647 1 108 . 1 1 24 24 GLU H H 1 8.372 . . . . . . . . 107 E H . 27647 1 109 . 1 1 24 24 GLU C C 13 176.497 . . . . . . . . 107 E C . 27647 1 110 . 1 1 24 24 GLU CA C 13 56.712 . . . . . . . . 107 E CA . 27647 1 111 . 1 1 24 24 GLU CB C 13 30.267 . . . . . . . . 107 E CB . 27647 1 112 . 1 1 24 24 GLU N N 15 121.032 . . . . . . . . 107 E N . 27647 1 113 . 1 1 25 25 SEP H H 1 8.537 . . . . . . . . 108 X H . 27647 1 114 . 1 1 25 25 SEP C C 13 173.753 . . . . . . . . 108 X c . 27647 1 115 . 1 1 25 25 SEP CA C 13 57.265 . . . . . . . . 108 X CA . 27647 1 116 . 1 1 25 25 SEP CB C 13 66.344 . . . . . . . . 108 X CB . 27647 1 117 . 1 1 25 25 SEP N N 15 116.138 . . . . . . . . 108 X N . 27647 1 118 . 1 1 26 26 GLU H H 1 8.296 . . . . . . . . 109 E H . 27647 1 119 . 1 1 26 26 GLU C C 13 175.763 . . . . . . . . 109 E C . 27647 1 120 . 1 1 26 26 GLU CA C 13 56.063 . . . . . . . . 109 E CA . 27647 1 121 . 1 1 26 26 GLU CB C 13 30.220 . . . . . . . . 109 E CB . 27647 1 122 . 1 1 26 26 GLU N N 15 122.144 . . . . . . . . 109 E N . 27647 1 123 . 1 1 27 27 ASP H H 1 8.294 . . . . . . . . 110 D H . 27647 1 124 . 1 1 27 27 ASP C C 13 176.268 . . . . . . . . 110 D C . 27647 1 125 . 1 1 27 27 ASP CA C 13 54.121 . . . . . . . . 110 D CA . 27647 1 126 . 1 1 27 27 ASP CB C 13 41.237 . . . . . . . . 110 D CB . 27647 1 127 . 1 1 27 27 ASP N N 15 121.869 . . . . . . . . 110 D N . 27647 1 128 . 1 1 28 28 SEP H H 1 8.630 . . . . . . . . 111 X H . 27647 1 129 . 1 1 28 28 SEP C C 13 174.070 . . . . . . . . 111 X C . 27647 1 130 . 1 1 28 28 SEP CA C 13 57.628 . . . . . . . . 111 X CA . 27647 1 131 . 1 1 28 28 SEP CB C 13 66.348 . . . . . . . . 111 X CB . 27647 1 132 . 1 1 28 28 SEP N N 15 117.211 . . . . . . . . 111 X N . 27647 1 133 . 1 1 29 29 GLN H H 1 8.375 . . . . . . . . 112 Q H . 27647 1 134 . 1 1 29 29 GLN C C 13 175.664 . . . . . . . . 112 Q C . 27647 1 135 . 1 1 29 29 GLN CA C 13 55.534 . . . . . . . . 112 Q CA . 27647 1 136 . 1 1 29 29 GLN CB C 13 29.386 . . . . . . . . 112 Q CB . 27647 1 137 . 1 1 29 29 GLN N N 15 121.614 . . . . . . . . 112 Q N . 27647 1 138 . 1 1 30 30 GLU H H 1 8.238 . . . . . . . . 113 E H . 27647 1 139 . 1 1 30 30 GLU C C 13 176.260 . . . . . . . . 113 E C . 27647 1 140 . 1 1 30 30 GLU CA C 13 56.472 . . . . . . . . 113 E CA . 27647 1 141 . 1 1 30 30 GLU CB C 13 30.210 . . . . . . . . 113 E CB . 27647 1 142 . 1 1 30 30 GLU N N 15 121.999 . . . . . . . . 113 E N . 27647 1 143 . 1 1 31 31 SEP H H 1 8.619 . . . . . . . . 114 X H . 27647 1 144 . 1 1 31 31 SEP C C 13 173.620 . . . . . . . . 114 X C . 27647 1 145 . 1 1 31 31 SEP CA C 13 56.888 . . . . . . . . 114 X CA . 27647 1 146 . 1 1 31 31 SEP CB C 13 66.252 . . . . . . . . 114 X CB . 27647 1 147 . 1 1 31 31 SEP N N 15 117.467 . . . . . . . . 114 X N . 27647 1 148 . 1 1 32 32 VAL H H 1 8.187 . . . . . . . . 115 V H . 27647 1 149 . 1 1 32 32 VAL C C 13 175.511 . . . . . . . . 115 V C . 27647 1 150 . 1 1 32 32 VAL CA C 13 61.854 . . . . . . . . 115 V CA . 27647 1 151 . 1 1 32 32 VAL CB C 13 33.090 . . . . . . . . 115 V CB . 27647 1 152 . 1 1 32 32 VAL N N 15 121.430 . . . . . . . . 115 V N . 27647 1 153 . 1 1 33 33 ASP H H 1 8.361 . . . . . . . . 116 D H . 27647 1 154 . 1 1 33 33 ASP C C 13 175.503 . . . . . . . . 116 D C . 27647 1 155 . 1 1 33 33 ASP CA C 13 53.973 . . . . . . . . 116 D CA . 27647 1 156 . 1 1 33 33 ASP CB C 13 41.414 . . . . . . . . 116 D CB . 27647 1 157 . 1 1 33 33 ASP N N 15 124.375 . . . . . . . . 116 D N . 27647 1 158 . 1 1 34 34 SEP H H 1 8.606 . . . . . . . . 117 X H . 27647 1 159 . 1 1 34 34 SEP C C 13 174.094 . . . . . . . . 117 X C . 27647 1 160 . 1 1 34 34 SEP CA C 13 57.843 . . . . . . . . 117 X CA . 27647 1 161 . 1 1 34 34 SEP CB C 13 66.258 . . . . . . . . 117 X CB . 27647 1 162 . 1 1 34 34 SEP N N 15 116.565 . . . . . . . . 117 X N . 27647 1 163 . 1 1 35 35 ASP H H 1 8.459 . . . . . . . . 118 D H . 27647 1 164 . 1 1 35 35 ASP C C 13 176.714 . . . . . . . . 118 D C . 27647 1 165 . 1 1 35 35 ASP CA C 13 54.495 . . . . . . . . 118 D CA . 27647 1 166 . 1 1 35 35 ASP CB C 13 41.044 . . . . . . . . 118 D CB . 27647 1 167 . 1 1 35 35 ASP N N 15 122.457 . . . . . . . . 118 D N . 27647 1 168 . 1 1 36 36 THR H H 1 8.043 . . . . . . . . 119 T H . 27647 1 169 . 1 1 36 36 THR C C 13 175.003 . . . . . . . . 119 T C . 27647 1 170 . 1 1 36 36 THR CA C 13 63.411 . . . . . . . . 119 T CA . 27647 1 171 . 1 1 36 36 THR CB C 13 69.161 . . . . . . . . 119 T CB . 27647 1 172 . 1 1 36 36 THR N N 15 115.133 . . . . . . . . 119 T N . 27647 1 173 . 1 1 37 37 ASP H H 1 8.330 . . . . . . . . 120 D H . 27647 1 174 . 1 1 37 37 ASP C C 13 176.941 . . . . . . . . 120 D C . 27647 1 175 . 1 1 37 37 ASP CA C 13 55.138 . . . . . . . . 120 D CA . 27647 1 176 . 1 1 37 37 ASP CB C 13 41.004 . . . . . . . . 120 D CB . 27647 1 177 . 1 1 37 37 ASP N N 15 122.512 . . . . . . . . 120 D N . 27647 1 178 . 1 1 38 38 SER H H 1 8.185 . . . . . . . . 121 S H . 27647 1 179 . 1 1 38 38 SER C C 13 175.756 . . . . . . . . 121 S C . 27647 1 180 . 1 1 38 38 SER CA C 13 59.987 . . . . . . . . 121 S CA . 27647 1 181 . 1 1 38 38 SER CB C 13 63.311 . . . . . . . . 121 S CB . 27647 1 182 . 1 1 38 38 SER N N 15 116.587 . . . . . . . . 121 S N . 27647 1 183 . 1 1 39 39 GLN H H 1 8.317 . . . . . . . . 122 Q H . 27647 1 184 . 1 1 39 39 GLN C C 13 177.162 . . . . . . . . 122 Q C . 27647 1 185 . 1 1 39 39 GLN CA C 13 57.575 . . . . . . . . 122 Q CA . 27647 1 186 . 1 1 39 39 GLN CB C 13 28.397 . . . . . . . . 122 Q CB . 27647 1 187 . 1 1 39 39 GLN N N 15 121.553 . . . . . . . . 122 Q N . 27647 1 188 . 1 1 40 40 LYS H H 1 8.026 . . . . . . . . 123 K H . 27647 1 189 . 1 1 40 40 LYS C C 13 177.591 . . . . . . . . 123 K C . 27647 1 190 . 1 1 40 40 LYS CA C 13 57.739 . . . . . . . . 123 K CA . 27647 1 191 . 1 1 40 40 LYS CB C 13 32.422 . . . . . . . . 123 K CB . 27647 1 192 . 1 1 40 40 LYS N N 15 120.325 . . . . . . . . 123 K N . 27647 1 193 . 1 1 41 41 ARG H H 1 8.029 . . . . . . . . 124 R H . 27647 1 194 . 1 1 41 41 ARG C C 13 177.132 . . . . . . . . 124 R C . 27647 1 195 . 1 1 41 41 ARG CA C 13 57.616 . . . . . . . . 124 R CA . 27647 1 196 . 1 1 41 41 ARG CB C 13 30.087 . . . . . . . . 124 R CB . 27647 1 197 . 1 1 41 41 ARG N N 15 119.879 . . . . . . . . 124 R N . 27647 1 198 . 1 1 42 42 ARG H H 1 8.050 . . . . . . . . 125 R H . 27647 1 199 . 1 1 42 42 ARG C C 13 177.353 . . . . . . . . 125 R C . 27647 1 200 . 1 1 42 42 ARG CA C 13 57.534 . . . . . . . . 125 R CA . 27647 1 201 . 1 1 42 42 ARG CB C 13 30.251 . . . . . . . . 125 R CB . 27647 1 202 . 1 1 42 42 ARG N N 15 120.049 . . . . . . . . 125 R N . 27647 1 203 . 1 1 43 43 GLU H H 1 8.165 . . . . . . . . 126 E H . 27647 1 204 . 1 1 43 43 GLU C C 13 177.376 . . . . . . . . 126 E C . 27647 1 205 . 1 1 43 43 GLU CA C 13 57.780 . . . . . . . . 126 E CA . 27647 1 206 . 1 1 43 43 GLU CB C 13 29.677 . . . . . . . . 126 E CB . 27647 1 207 . 1 1 43 43 GLU N N 15 120.902 . . . . . . . . 126 E N . 27647 1 208 . 1 1 44 44 ILE H H 1 7.974 . . . . . . . . 127 I H . 27647 1 209 . 1 1 44 44 ILE C C 13 177.269 . . . . . . . . 127 I C . 27647 1 210 . 1 1 44 44 ILE CA C 13 62.488 . . . . . . . . 127 I CA . 27647 1 211 . 1 1 44 44 ILE CB C 13 38.310 . . . . . . . . 127 I CB . 27647 1 212 . 1 1 44 44 ILE N N 15 120.863 . . . . . . . . 127 I N . 27647 1 213 . 1 1 45 45 LEU H H 1 8.110 . . . . . . . . 128 L H . 27647 1 214 . 1 1 45 45 LEU C C 13 177.927 . . . . . . . . 128 L C . 27647 1 215 . 1 1 45 45 LEU CA C 13 56.080 . . . . . . . . 128 L CA . 27647 1 216 . 1 1 45 45 LEU CB C 13 41.988 . . . . . . . . 128 L CB . 27647 1 217 . 1 1 45 45 LEU N N 15 123.132 . . . . . . . . 128 L N . 27647 1 218 . 1 1 46 46 SER H H 1 7.967 . . . . . . . . 129 S H . 27647 1 219 . 1 1 46 46 SER C C 13 174.394 . . . . . . . . 129 S C . 27647 1 220 . 1 1 46 46 SER CA C 13 59.050 . . . . . . . . 129 S CA . 27647 1 221 . 1 1 46 46 SER CB C 13 63.474 . . . . . . . . 129 S CB . 27647 1 222 . 1 1 46 46 SER N N 15 114.694 . . . . . . . . 129 S N . 27647 1 223 . 1 1 47 47 ARG H H 1 7.880 . . . . . . . . 130 R H . 27647 1 224 . 1 1 47 47 ARG C C 13 175.996 . . . . . . . . 130 R C . 27647 1 225 . 1 1 47 47 ARG CA C 13 55.990 . . . . . . . . 130 R CA . 27647 1 226 . 1 1 47 47 ARG CB C 13 30.723 . . . . . . . . 130 R CB . 27647 1 227 . 1 1 47 47 ARG N N 15 121.620 . . . . . . . . 130 R N . 27647 1 228 . 1 1 48 48 ARG H H 1 8.105 . . . . . . . . 131 R H . 27647 1 229 . 1 1 48 48 ARG C C 13 174.257 . . . . . . . . 131 R C . 27647 1 230 . 1 1 48 48 ARG CA C 13 54.139 . . . . . . . . 131 R CA . 27647 1 231 . 1 1 48 48 ARG CB C 13 30.107 . . . . . . . . 131 R CB . 27647 1 232 . 1 1 48 48 ARG N N 15 122.665 . . . . . . . . 131 R N . 27647 1 233 . 1 1 49 49 PRO C C 13 176.823 . . . . . . . . 132 P C . 27647 1 234 . 1 1 50 50 SER H H 1 8.254 . . . . . . . . 133 S H . 27647 1 235 . 1 1 50 50 SER C C 13 174.352 . . . . . . . . 133 S C . 27647 1 236 . 1 1 50 50 SER CA C 13 58.265 . . . . . . . . 133 S CA . 27647 1 237 . 1 1 50 50 SER CB C 13 63.579 . . . . . . . . 133 S CB . 27647 1 238 . 1 1 50 50 SER N N 15 115.059 . . . . . . . . 133 S N . 27647 1 239 . 1 1 51 51 TYR H H 1 8.054 . . . . . . . . 134 Y H . 27647 1 240 . 1 1 51 51 TYR C C 13 175.481 . . . . . . . . 134 Y C . 27647 1 241 . 1 1 51 51 TYR CA C 13 58.091 . . . . . . . . 134 Y CA . 27647 1 242 . 1 1 51 51 TYR CB C 13 38.669 . . . . . . . . 134 Y CB . 27647 1 243 . 1 1 51 51 TYR N N 15 122.270 . . . . . . . . 134 Y N . 27647 1 244 . 1 1 52 52 ARG H H 1 7.983 . . . . . . . . 135 R H . 27647 1 245 . 1 1 52 52 ARG C C 13 175.503 . . . . . . . . 135 R C . 27647 1 246 . 1 1 52 52 ARG CA C 13 56.039 . . . . . . . . 135 R CA . 27647 1 247 . 1 1 52 52 ARG CB C 13 30.927 . . . . . . . . 135 R CB . 27647 1 248 . 1 1 52 52 ARG N N 15 122.415 . . . . . . . . 135 R N . 27647 1 249 . 1 1 53 53 LYS H H 1 8.139 . . . . . . . . 136 K H . 27647 1 250 . 1 1 53 53 LYS C C 13 176.214 . . . . . . . . 136 K C . 27647 1 251 . 1 1 53 53 LYS CA C 13 56.572 . . . . . . . . 136 K CA . 27647 1 252 . 1 1 53 53 LYS CB C 13 32.852 . . . . . . . . 136 K CB . 27647 1 253 . 1 1 53 53 LYS N N 15 122.793 . . . . . . . . 136 K N . 27647 1 254 . 1 1 54 54 ILE H H 1 8.070 . . . . . . . . 137 I H . 27647 1 255 . 1 1 54 54 ILE C C 13 176.046 . . . . . . . . 137 I C . 27647 1 256 . 1 1 54 54 ILE CA C 13 61.030 . . . . . . . . 137 I CA . 27647 1 257 . 1 1 54 54 ILE CB C 13 38.546 . . . . . . . . 137 I CB . 27647 1 258 . 1 1 54 54 ILE N N 15 122.495 . . . . . . . . 137 I N . 27647 1 259 . 1 1 55 55 LEU H H 1 8.206 . . . . . . . . 138 L H . 27647 1 260 . 1 1 55 55 LEU C C 13 176.841 . . . . . . . . 138 L C . 27647 1 261 . 1 1 55 55 LEU CA C 13 55.149 . . . . . . . . 138 L CA . 27647 1 262 . 1 1 55 55 LEU CB C 13 42.175 . . . . . . . . 138 L CB . 27647 1 263 . 1 1 55 55 LEU N N 15 125.754 . . . . . . . . 138 L N . 27647 1 264 . 1 1 56 56 ASN H H 1 8.276 . . . . . . . . 139 N H . 27647 1 265 . 1 1 56 56 ASN C C 13 174.643 . . . . . . . . 139 N C . 27647 1 266 . 1 1 56 56 ASN CA C 13 53.356 . . . . . . . . 139 N CA . 27647 1 267 . 1 1 56 56 ASN CB C 13 38.956 . . . . . . . . 139 N CB . 27647 1 268 . 1 1 56 56 ASN N N 15 119.177 . . . . . . . . 139 N N . 27647 1 269 . 1 1 57 57 ASP H H 1 8.218 . . . . . . . . 140 D H . 27647 1 270 . 1 1 57 57 ASP C C 13 176.218 . . . . . . . . 140 D C . 27647 1 271 . 1 1 57 57 ASP CA C 13 54.314 . . . . . . . . 140 D CA . 27647 1 272 . 1 1 57 57 ASP CB C 13 40.954 . . . . . . . . 140 D CB . 27647 1 273 . 1 1 57 57 ASP N N 15 120.410 . . . . . . . . 140 D N . 27647 1 274 . 1 1 58 58 LEU H H 1 8.154 . . . . . . . . 141 L H . 27647 1 275 . 1 1 58 58 LEU C C 13 177.644 . . . . . . . . 141 L C . 27647 1 276 . 1 1 58 58 LEU CA C 13 55.425 . . . . . . . . 141 L CA . 27647 1 277 . 1 1 58 58 LEU CB C 13 42.012 . . . . . . . . 141 L CB . 27647 1 278 . 1 1 58 58 LEU N N 15 122.308 . . . . . . . . 141 L N . 27647 1 279 . 1 1 59 59 SER H H 1 8.232 . . . . . . . . 142 S H . 27647 1 280 . 1 1 59 59 SER C C 13 174.704 . . . . . . . . 142 S C . 27647 1 281 . 1 1 59 59 SER CA C 13 58.640 . . . . . . . . 142 S CA . 27647 1 282 . 1 1 59 59 SER CB C 13 63.655 . . . . . . . . 142 S CB . 27647 1 283 . 1 1 59 59 SER N N 15 116.127 . . . . . . . . 142 S N . 27647 1 284 . 1 1 60 60 SER H H 1 8.201 . . . . . . . . 143 S H . 27647 1 285 . 1 1 60 60 SER C C 13 174.046 . . . . . . . . 143 S C . 27647 1 286 . 1 1 60 60 SER CA C 13 58.482 . . . . . . . . 143 S CA . 27647 1 287 . 1 1 60 60 SER CB C 13 63.726 . . . . . . . . 143 S CB . 27647 1 288 . 1 1 60 60 SER N N 15 117.407 . . . . . . . . 143 S N . 27647 1 289 . 1 1 61 61 ASP H H 1 8.197 . . . . . . . . 144 D H . 27647 1 290 . 1 1 61 61 ASP C C 13 175.365 . . . . . . . . 144 D C . 27647 1 291 . 1 1 61 61 ASP CA C 13 54.070 . . . . . . . . 144 D CA . 27647 1 292 . 1 1 61 61 ASP CB C 13 41.086 . . . . . . . . 144 D CB . 27647 1 293 . 1 1 61 61 ASP N N 15 121.887 . . . . . . . . 144 D N . 27647 1 294 . 1 1 62 62 ALA H H 1 8.014 . . . . . . . . 145 A H . 27647 1 295 . 1 1 62 62 ALA C C 13 175.243 . . . . . . . . 145 A C . 27647 1 296 . 1 1 62 62 ALA CA C 13 50.463 . . . . . . . . 145 A CA . 27647 1 297 . 1 1 62 62 ALA CB C 13 18.232 . . . . . . . . 145 A CB . 27647 1 298 . 1 1 62 62 ALA N N 15 124.974 . . . . . . . . 145 A N . 27647 1 299 . 1 1 63 63 PRO C C 13 177.587 . . . . . . . . 146 P C . 27647 1 300 . 1 1 64 64 GLY H H 1 8.372 . . . . . . . . 147 G H . 27647 1 301 . 1 1 64 64 GLY C C 13 173.721 . . . . . . . . 147 G C . 27647 1 302 . 1 1 64 64 GLY CA C 13 45.073 . . . . . . . . 147 G CA . 27647 1 303 . 1 1 64 64 GLY N N 15 109.049 . . . . . . . . 147 G N . 27647 1 304 . 1 1 65 65 VAL H H 1 7.816 . . . . . . . . 148 V H . 27647 1 305 . 1 1 65 65 VAL C C 13 174.348 . . . . . . . . 148 V C . 27647 1 306 . 1 1 65 65 VAL CA C 13 59.693 . . . . . . . . 148 V CA . 27647 1 307 . 1 1 65 65 VAL CB C 13 32.545 . . . . . . . . 148 V CB . 27647 1 308 . 1 1 65 65 VAL N N 15 120.770 . . . . . . . . 148 V N . 27647 1 309 . 1 1 67 67 ARG H H 1 8.359 . . . . . . . . 150 R H . 27647 1 310 . 1 1 67 67 ARG C C 13 176.168 . . . . . . . . 150 R C . 27647 1 311 . 1 1 67 67 ARG CA C 13 55.859 . . . . . . . . 150 R CA . 27647 1 312 . 1 1 67 67 ARG CB C 13 31.009 . . . . . . . . 150 R CB . 27647 1 313 . 1 1 67 67 ARG N N 15 122.075 . . . . . . . . 150 R N . 27647 1 314 . 1 1 68 68 ILE H H 1 8.230 . . . . . . . . 151 I H . 27647 1 315 . 1 1 68 68 ILE C C 13 176.038 . . . . . . . . 151 I C . 27647 1 316 . 1 1 68 68 ILE CA C 13 60.996 . . . . . . . . 151 I CA . 27647 1 317 . 1 1 68 68 ILE CB C 13 38.619 . . . . . . . . 151 I CB . 27647 1 318 . 1 1 68 68 ILE N N 15 123.141 . . . . . . . . 151 I N . 27647 1 319 . 1 1 69 69 GLU H H 1 8.486 . . . . . . . . 152 E H . 27647 1 320 . 1 1 69 69 GLU C C 13 176.054 . . . . . . . . 152 E C . 27647 1 321 . 1 1 69 69 GLU CA C 13 56.388 . . . . . . . . 152 E CA . 27647 1 322 . 1 1 69 69 GLU CB C 13 30.147 . . . . . . . . 152 E CB . 27647 1 323 . 1 1 69 69 GLU N N 15 125.007 . . . . . . . . 152 E N . 27647 1 324 . 1 1 70 70 GLU H H 1 8.346 . . . . . . . . 153 E H . 27647 1 325 . 1 1 70 70 GLU C C 13 176.095 . . . . . . . . 153 E C . 27647 1 326 . 1 1 70 70 GLU CA C 13 56.271 . . . . . . . . 153 E CA . 27647 1 327 . 1 1 70 70 GLU CB C 13 30.353 . . . . . . . . 153 E CB . 27647 1 328 . 1 1 70 70 GLU N N 15 122.010 . . . . . . . . 153 E N . 27647 1 329 . 1 1 71 71 GLU H H 1 8.383 . . . . . . . . 154 E H . 27647 1 330 . 1 1 71 71 GLU C C 13 175.969 . . . . . . . . 154 E C . 27647 1 331 . 1 1 71 71 GLU CA C 13 56.252 . . . . . . . . 154 E CA . 27647 1 332 . 1 1 71 71 GLU CB C 13 30.081 . . . . . . . . 154 E CB . 27647 1 333 . 1 1 71 71 GLU N N 15 122.465 . . . . . . . . 154 E N . 27647 1 334 . 1 1 72 72 LYS H H 1 8.329 . . . . . . . . 155 K H . 27647 1 335 . 1 1 72 72 LYS C C 13 176.386 . . . . . . . . 155 K C . 27647 1 336 . 1 1 72 72 LYS CA C 13 55.834 . . . . . . . . 155 K CA . 27647 1 337 . 1 1 72 72 LYS CB C 13 33.426 . . . . . . . . 155 K CB . 27647 1 338 . 1 1 72 72 LYS N N 15 123.136 . . . . . . . . 155 K N . 27647 1 339 . 1 1 73 73 SEP H H 1 8.723 . . . . . . . . 156 X H . 27647 1 340 . 1 1 73 73 SEP C C 13 173.876 . . . . . . . . 156 X C . 27647 1 341 . 1 1 73 73 SEP CA C 13 57.424 . . . . . . . . 156 X CA . 27647 1 342 . 1 1 73 73 SEP CB C 13 66.270 . . . . . . . . 156 X CB . 27647 1 343 . 1 1 73 73 SEP N N 15 118.044 . . . . . . . . 156 X N . 27647 1 344 . 1 1 74 74 GLU H H 1 8.350 . . . . . . . . 157 E H . 27647 1 345 . 1 1 74 74 GLU C C 13 175.544 . . . . . . . . 157 E C . 27647 1 346 . 1 1 74 74 GLU CA C 13 56.141 . . . . . . . . 157 E CA . 27647 1 347 . 1 1 74 74 GLU CB C 13 30.691 . . . . . . . . 157 E CB . 27647 1 348 . 1 1 74 74 GLU N N 15 122.086 . . . . . . . . 157 E N . 27647 1 349 . 1 1 75 75 GLU H H 1 8.124 . . . . . . . . 158 E H . 27647 1 350 . 1 1 75 75 GLU C C 13 176.214 . . . . . . . . 158 E C . 27647 1 351 . 1 1 75 75 GLU CA C 13 56.408 . . . . . . . . 158 E CA . 27647 1 352 . 1 1 75 75 GLU CB C 13 30.649 . . . . . . . . 158 E CB . 27647 1 353 . 1 1 75 75 GLU N N 15 122.713 . . . . . . . . 158 E N . 27647 1 354 . 1 1 76 76 GLU H H 1 8.430 . . . . . . . . 159 E H . 27647 1 355 . 1 1 76 76 GLU C C 13 175.748 . . . . . . . . 159 E C . 27647 1 356 . 1 1 76 76 GLU CA C 13 56.486 . . . . . . . . 159 E CA . 27647 1 357 . 1 1 76 76 GLU CB C 13 30.224 . . . . . . . . 159 E CB . 27647 1 358 . 1 1 76 76 GLU N N 15 122.832 . . . . . . . . 159 E N . 27647 1 359 . 1 1 77 77 THR H H 1 7.817 . . . . . . . . 160 T H . 27647 1 360 . 1 1 77 77 THR C C 13 179.130 . . . . . . . . 160 T C . 27647 1 361 . 1 1 77 77 THR CA C 13 63.143 . . . . . . . . 160 T CA . 27647 1 362 . 1 1 77 77 THR CB C 13 70.613 . . . . . . . . 160 T CB . 27647 1 363 . 1 1 77 77 THR N N 15 120.754 . . . . . . . . 160 T N . 27647 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27647 _Assigned_chem_shift_list.ID 2 _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 'The residue 119 (36) THR is phosphorylated.' _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' . . . 27647 2 2 '3D HNCACB' . . . 27647 2 3 '3D CBCA(CO)NH' . . . 27647 2 4 '3D HNCO' . . . 27647 2 5 '3D HN(CA)CO' . . . 27647 2 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 3 $SPARKY . . 27647 2 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 33 33 ASP H H 1 8.365 . . . . . . . . 116 D H . 27647 2 2 . 1 1 33 33 ASP C C 13 175.534 . . . . . . . . 116 D C . 27647 2 3 . 1 1 33 33 ASP CA C 13 54.059 . . . . . . . . 116 D CA . 27647 2 4 . 1 1 33 33 ASP CB C 13 41.389 . . . . . . . . 116 D CB . 27647 2 5 . 1 1 33 33 ASP N N 15 124.476 . . . . . . . . 116 D N . 27647 2 6 . 1 1 34 34 SEP H H 1 8.551 . . . . . . . . 117 X H . 27647 2 7 . 1 1 34 34 SEP C C 13 173.697 . . . . . . . . 117 X C . 27647 2 8 . 1 1 34 34 SEP CA C 13 57.207 . . . . . . . . 117 X CA . 27647 2 9 . 1 1 34 34 SEP CB C 13 66.506 . . . . . . . . 117 X CB . 27647 2 10 . 1 1 34 34 SEP N N 15 116.394 . . . . . . . . 117 X N . 27647 2 11 . 1 1 35 35 ASP H H 1 8.348 . . . . . . . . 118 D H . 27647 2 12 . 1 1 35 35 ASP C C 13 176.535 . . . . . . . . 118 D C . 27647 2 13 . 1 1 35 35 ASP CA C 13 54.125 . . . . . . . . 118 D CA . 27647 2 14 . 1 1 35 35 ASP CB C 13 41.291 . . . . . . . . 118 D CB . 27647 2 15 . 1 1 35 35 ASP N N 15 122.544 . . . . . . . . 118 D N . 27647 2 16 . 1 1 36 36 THR H H 1 8.524 . . . . . . . . 119 X H . 27647 2 17 . 1 1 36 36 THR C C 13 174.897 . . . . . . . . 119 X C . 27647 2 18 . 1 1 36 36 THR CA C 13 62.860 . . . . . . . . 119 X CA . 27647 2 19 . 1 1 36 36 THR CB C 13 72.938 . . . . . . . . 119 X CB . 27647 2 20 . 1 1 36 36 THR N N 15 115.107 . . . . . . . . 119 X N . 27647 2 21 . 1 1 37 37 ASP H H 1 8.408 . . . . . . . . 120 D H . 27647 2 22 . 1 1 37 37 ASP C C 13 177.430 . . . . . . . . 120 D C . 27647 2 23 . 1 1 37 37 ASP CA C 13 55.547 . . . . . . . . 120 D CA . 27647 2 24 . 1 1 37 37 ASP CB C 13 40.923 . . . . . . . . 120 D CB . 27647 2 25 . 1 1 37 37 ASP N N 15 122.306 . . . . . . . . 120 D N . 27647 2 26 . 1 1 38 38 SER H H 1 8.259 . . . . . . . . 121 S H . 27647 2 27 . 1 1 38 38 SER C C 13 176.033 . . . . . . . . 121 S C . 27647 2 28 . 1 1 38 38 SER CA C 13 60.474 . . . . . . . . 121 S CA . 27647 2 29 . 1 1 38 38 SER CB C 13 62.981 . . . . . . . . 121 S CB . 27647 2 30 . 1 1 38 38 SER N N 15 117.085 . . . . . . . . 121 S N . 27647 2 31 . 1 1 39 39 GLN H H 1 8.233 . . . . . . . . 122 Q H . 27647 2 32 . 1 1 39 39 GLN C C 13 177.369 . . . . . . . . 122 Q C . 27647 2 33 . 1 1 39 39 GLN CA C 13 57.698 . . . . . . . . 122 Q CA . 27647 2 34 . 1 1 39 39 GLN CB C 13 28.448 . . . . . . . . 122 Q CB . 27647 2 35 . 1 1 39 39 GLN N N 15 121.297 . . . . . . . . 122 Q N . 27647 2 36 . 1 1 40 40 LYS H H 1 7.974 . . . . . . . . 123 K H . 27647 2 37 . 1 1 40 40 LYS C C 13 177.789 . . . . . . . . 123 K C . 27647 2 38 . 1 1 40 40 LYS CA C 13 57.780 . . . . . . . . 123 K CA . 27647 2 39 . 1 1 40 40 LYS CB C 13 32.504 . . . . . . . . 123 K CB . 27647 2 40 . 1 1 40 40 LYS N N 15 119.919 . . . . . . . . 123 K N . 27647 2 41 . 1 1 41 41 ARG H H 1 7.966 . . . . . . . . 124 R H . 27647 2 42 . 1 1 41 41 ARG C C 13 177.269 . . . . . . . . 124 R C . 27647 2 43 . 1 1 41 41 ARG CA C 13 57.862 . . . . . . . . 124 R CA . 27647 2 44 . 1 1 41 41 ARG CB C 13 30.161 . . . . . . . . 124 R CB . 27647 2 45 . 1 1 41 41 ARG N N 15 119.621 . . . . . . . . 124 R N . 27647 2 46 . 1 1 42 42 ARG H H 1 8.023 . . . . . . . . 125 R H . 27647 2 47 . 1 1 42 42 ARG C C 13 177.439 . . . . . . . . 125 R C . 27647 2 48 . 1 1 42 42 ARG CA C 13 57.638 . . . . . . . . 125 R CA . 27647 2 49 . 1 1 42 42 ARG CB C 13 30.288 . . . . . . . . 125 R CB . 27647 2 50 . 1 1 42 42 ARG N N 15 119.907 . . . . . . . . 125 R N . 27647 2 51 . 1 1 43 43 GLU H H 1 8.140 . . . . . . . . 126 E H . 27647 2 52 . 1 1 43 43 GLU C C 13 177.445 . . . . . . . . 126 E C . 27647 2 53 . 1 1 43 43 GLU CA C 13 57.780 . . . . . . . . 126 E CA . 27647 2 54 . 1 1 43 43 GLU CB C 13 29.698 . . . . . . . . 126 E CB . 27647 2 55 . 1 1 43 43 GLU N N 15 120.696 . . . . . . . . 126 E N . 27647 2 56 . 1 1 44 44 ILE H H 1 7.916 . . . . . . . . 127 I H . 27647 2 57 . 1 1 44 44 ILE C C 13 177.277 . . . . . . . . 127 I C . 27647 2 58 . 1 1 44 44 ILE CA C 13 62.609 . . . . . . . . 127 I CA . 27647 2 59 . 1 1 44 44 ILE CB C 13 38.308 . . . . . . . . 127 I CB . 27647 2 60 . 1 1 44 44 ILE N N 15 120.640 . . . . . . . . 127 I N . 27647 2 61 . 1 1 45 45 LEU H H 1 8.076 . . . . . . . . 128 L H . 27647 2 62 . 1 1 45 45 LEU C C 13 177.927 . . . . . . . . 128 L C . 27647 2 63 . 1 1 45 45 LEU CA C 13 55.998 . . . . . . . . 128 L CA . 27647 2 64 . 1 1 45 45 LEU CB C 13 42.029 . . . . . . . . 128 L CB . 27647 2 65 . 1 1 45 45 LEU N N 15 123.017 . . . . . . . . 128 L N . 27647 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 27647 _Assigned_chem_shift_list.ID 3 _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 'The residue 143 (60) SER is phosphorylated.' _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' . . . 27647 3 2 '3D HNCACB' . . . 27647 3 3 '3D CBCA(CO)NH' . . . 27647 3 4 '3D HNCO' . . . 27647 3 5 '3D HN(CA)CO' . . . 27647 3 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 3 $SPARKY . . 27647 3 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 57 57 ASP H H 1 8.224 . . . . . . . . 140 D H . 27647 3 2 . 1 1 57 57 ASP C C 13 175.949 . . . . . . . . 140 D C . 27647 3 3 . 1 1 57 57 ASP CA C 13 54.298 . . . . . . . . 140 D CA . 27647 3 4 . 1 1 57 57 ASP CB C 13 40.841 . . . . . . . . 140 D CB . 27647 3 5 . 1 1 57 57 ASP N N 15 120.232 . . . . . . . . 140 D N . 27647 3 6 . 1 1 58 58 LEU H H 1 8.101 . . . . . . . . 141 L H . 27647 3 7 . 1 1 58 58 LEU C C 13 177.292 . . . . . . . . 141 L C . 27647 3 8 . 1 1 58 58 LEU CA C 13 55.056 . . . . . . . . 141 L CA . 27647 3 9 . 1 1 58 58 LEU CB C 13 42.111 . . . . . . . . 141 L CB . 27647 3 10 . 1 1 58 58 LEU N N 15 121.960 . . . . . . . . 141 L N . 27647 3 11 . 1 1 59 59 SER H H 1 8.184 . . . . . . . . 142 S H . 27647 3 12 . 1 1 59 59 SER C C 13 174.750 . . . . . . . . 142 S C . 27647 3 13 . 1 1 59 59 SER CA C 13 58.330 . . . . . . . . 142 S CA . 27647 3 14 . 1 1 59 59 SER CB C 13 63.764 . . . . . . . . 142 S CB . 27647 3 15 . 1 1 59 59 SER N N 15 116.364 . . . . . . . . 142 S N . 27647 3 16 . 1 1 60 60 SER H H 1 8.736 . . . . . . . . 143 X H . 27647 3 17 . 1 1 60 60 SER C C 13 173.635 . . . . . . . . 143 X C . 27647 3 18 . 1 1 60 60 SER CA C 13 57.657 . . . . . . . . 143 X CA . 27647 3 19 . 1 1 60 60 SER CB C 13 66.178 . . . . . . . . 143 X CB . 27647 3 20 . 1 1 60 60 SER N N 15 118.130 . . . . . . . . 143 X N . 27647 3 21 . 1 1 61 61 ASP H H 1 8.258 . . . . . . . . 144 D H . 27647 3 22 . 1 1 61 61 ASP C C 13 175.287 . . . . . . . . 144 D C . 27647 3 23 . 1 1 61 61 ASP CA C 13 54.049 . . . . . . . . 144 D CA . 27647 3 24 . 1 1 61 61 ASP CB C 13 41.025 . . . . . . . . 144 D CB . 27647 3 25 . 1 1 61 61 ASP N N 15 121.662 . . . . . . . . 144 D N . 27647 3 26 . 1 1 62 62 ALA H H 1 7.979 . . . . . . . . 145 A H . 27647 3 27 . 1 1 62 62 ALA C C 13 175.297 . . . . . . . . 145 A C . 27647 3 28 . 1 1 62 62 ALA CA C 13 50.512 . . . . . . . . 145 A CA . 27647 3 29 . 1 1 62 62 ALA CB C 13 18.260 . . . . . . . . 145 A CB . 27647 3 30 . 1 1 62 62 ALA N N 15 125.195 . . . . . . . . 145 A N . 27647 3 stop_ save_