data_27214 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27214 _Entry.Title ; RSK1 phosphorylated C-terminal peptide (696-735) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-10 _Entry.Accession_date 2017-08-10 _Entry.Last_release_date 2017-08-10 _Entry.Original_release_date 2017-08-10 _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 . 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 Gergo Gogl . . . . 27214 2 Laszlo Nyitray . . . . 27214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 35 27214 '1H chemical shifts' 35 27214 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 . . 2018-01-18 2017-08-10 update BMRB 'update entry citation' 27214 1 . . 2017-10-31 2017-08-10 original author 'original release' 27214 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27213 'RSK1 C-terminal peptide (696-735)' 27214 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27214 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29083550 _Citation.Full_citation . _Citation.Title ; Dynamic control of RSK complexes by phosphoswitch-based regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 85 _Citation.Journal_issue 1 _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 46 _Citation.Page_last 71 _Citation.Year 2017 _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 Gergo Gogl G. . . . 27214 1 2 Beata Biri-Kovacs B. . . . 27214 1 3 'Adam Levente' Poti A. L. . . 27214 1 4 Henrietta Vadaszi H. . . . 27214 1 5 Balint Szeder B. . . . 27214 1 6 Andrea Bodor A. . . . 27214 1 7 Gitta Schlosser G. . . . 27214 1 8 Andras Acs A. . . . 27214 1 9 Lilla Turiak L. . . . 27214 1 10 Laszlo Buday L. . . . 27214 1 11 Anita Alexa A. . . . 27214 1 12 Laszlo Nyitray L. . . . 27214 1 13 Attila Remenyi A. . . . 27214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27214 _Assembly.ID 1 _Assembly.Name 'single polypeptide chain, RSK1 phosphorylated C-terminal peptide (696-735)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 . _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 'RSK1 peptide' 1 $RSK1_peptide A . yes native no no . . . 27214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RSK1_peptide _Entity.Sf_category entity _Entity.Sf_framecode RSK1_peptide _Entity.Entry_ID 27214 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RSK1_peptide _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 ; GSGAMAATYSALNSSKPTPQ LKPIESSILAQRRVRKLPXT TL ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'phosphoSer at the position of 39' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27214 1 2 . SER . 27214 1 3 . GLY . 27214 1 4 . ALA . 27214 1 5 . MET . 27214 1 6 . ALA . 27214 1 7 . ALA . 27214 1 8 . THR . 27214 1 9 . TYR . 27214 1 10 . SER . 27214 1 11 . ALA . 27214 1 12 . LEU . 27214 1 13 . ASN . 27214 1 14 . SER . 27214 1 15 . SER . 27214 1 16 . LYS . 27214 1 17 . PRO . 27214 1 18 . THR . 27214 1 19 . PRO . 27214 1 20 . GLN . 27214 1 21 . LEU . 27214 1 22 . LYS . 27214 1 23 . PRO . 27214 1 24 . ILE . 27214 1 25 . GLU . 27214 1 26 . SER . 27214 1 27 . SER . 27214 1 28 . ILE . 27214 1 29 . LEU . 27214 1 30 . ALA . 27214 1 31 . GLN . 27214 1 32 . ARG . 27214 1 33 . ARG . 27214 1 34 . VAL . 27214 1 35 . ARG . 27214 1 36 . LYS . 27214 1 37 . LEU . 27214 1 38 . PRO . 27214 1 39 . SEP . 27214 1 40 . THR . 27214 1 41 . THR . 27214 1 42 . LEU . 27214 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 27214 1 . SER 2 2 27214 1 . GLY 3 3 27214 1 . ALA 4 4 27214 1 . MET 5 5 27214 1 . ALA 6 6 27214 1 . ALA 7 7 27214 1 . THR 8 8 27214 1 . TYR 9 9 27214 1 . SER 10 10 27214 1 . ALA 11 11 27214 1 . LEU 12 12 27214 1 . ASN 13 13 27214 1 . SER 14 14 27214 1 . SER 15 15 27214 1 . LYS 16 16 27214 1 . PRO 17 17 27214 1 . THR 18 18 27214 1 . PRO 19 19 27214 1 . GLN 20 20 27214 1 . LEU 21 21 27214 1 . LYS 22 22 27214 1 . PRO 23 23 27214 1 . ILE 24 24 27214 1 . GLU 25 25 27214 1 . SER 26 26 27214 1 . SER 27 27 27214 1 . ILE 28 28 27214 1 . LEU 29 29 27214 1 . ALA 30 30 27214 1 . GLN 31 31 27214 1 . ARG 32 32 27214 1 . ARG 33 33 27214 1 . VAL 34 34 27214 1 . ARG 35 35 27214 1 . LYS 36 36 27214 1 . LEU 37 37 27214 1 . PRO 38 38 27214 1 . SEP 39 39 27214 1 . THR 40 40 27214 1 . THR 41 41 27214 1 . LEU 42 42 27214 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 27214 _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 $RSK1_peptide . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27214 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 27214 _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 $RSK1_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . petara . . . 27214 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 27214 _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 27214 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27214 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27214 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 27214 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27214 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27214 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27214 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 27214 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27214 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 . 27214 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27214 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27214 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27214 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27214 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27214 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27214 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27214 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27214 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27214 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27214 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27214 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27214 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27214 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27214 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27214 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27214 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27214 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27214 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 . 27214 SEP 2 . SING N H no N 2 . 27214 SEP 3 . SING N H2 no N 3 . 27214 SEP 4 . SING CA CB no N 4 . 27214 SEP 5 . SING CA C no N 5 . 27214 SEP 6 . SING CA HA no N 6 . 27214 SEP 7 . SING CB OG no N 7 . 27214 SEP 8 . SING CB HB2 no N 8 . 27214 SEP 9 . SING CB HB3 no N 9 . 27214 SEP 10 . SING OG P no N 10 . 27214 SEP 11 . DOUB C O no N 11 . 27214 SEP 12 . SING C OXT no N 12 . 27214 SEP 13 . SING OXT HXT no N 13 . 27214 SEP 14 . DOUB P O1P no N 14 . 27214 SEP 15 . SING P O2P no N 15 . 27214 SEP 16 . SING P O3P no N 16 . 27214 SEP 17 . SING O2P HOP2 no N 17 . 27214 SEP 18 . SING O3P HOP3 no N 18 . 27214 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27214 _Sample.ID 1 _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 'RSK1 peptide' '[U-99% 13C; U-99% 15N]' . . 1 $RSK1_peptide . . 0.7 . . mM . . . . 27214 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 27214 1 3 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 27214 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 27214 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 27214 _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 'ionic strength' 20 . mM 27214 1 pH 6.75 . pH 27214 1 pressure 1 . atm 27214 1 temperature 298 . K 27214 1 stop_ save_ ############################ # Computer software used # ############################ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 27214 _Software.ID 1 _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 . . 27214 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27214 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 27214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 27214 _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 Avance . 700 . . . 27214 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 27214 _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 . . . . . . . . . . . . . . . . 27214 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 27214 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27214 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27214 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 27214 _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' . . . 27214 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 4 4 ALA H H 1 8.221 0.02 . 1 . . . . . 4 A H . 27214 1 2 . 1 1 4 4 ALA N N 15 123.823 0.2 . 1 . . . . . 4 A N . 27214 1 3 . 1 1 5 5 MET H H 1 8.344 0.02 . 1 . . . . . 5 M H . 27214 1 4 . 1 1 5 5 MET N N 15 119.607 0.2 . 1 . . . . . 5 M N . 27214 1 5 . 1 1 6 6 ALA H H 1 8.245 0.02 . 1 . . . . . 6 A H . 27214 1 6 . 1 1 6 6 ALA N N 15 125.303 0.2 . 1 . . . . . 6 A N . 27214 1 7 . 1 1 7 7 ALA H H 1 8.294 0.02 . 1 . . . . . 7 A H . 27214 1 8 . 1 1 7 7 ALA N N 15 123.287 0.2 . 1 . . . . . 7 A N . 27214 1 9 . 1 1 8 8 THR H H 1 7.977 0.02 . 1 . . . . . 8 T H . 27214 1 10 . 1 1 8 8 THR N N 15 112.804 0.2 . 1 . . . . . 8 T N . 27214 1 11 . 1 1 9 9 TYR H H 1 8.159 0.02 . 1 . . . . . 9 Y H . 27214 1 12 . 1 1 9 9 TYR N N 15 122.466 0.2 . 1 . . . . . 9 Y N . 27214 1 13 . 1 1 10 10 SER H H 1 8.123 0.02 . 1 . . . . . 10 S H . 27214 1 14 . 1 1 10 10 SER N N 15 117.857 0.2 . 1 . . . . . 10 S N . 27214 1 15 . 1 1 11 11 ALA H H 1 8.274 0.02 . 1 . . . . . 11 A H . 27214 1 16 . 1 1 11 11 ALA N N 15 126.273 0.2 . 1 . . . . . 11 A N . 27214 1 17 . 1 1 12 12 LEU H H 1 8.073 0.02 . 1 . . . . . 12 L H . 27214 1 18 . 1 1 12 12 LEU N N 15 120.253 0.2 . 1 . . . . . 12 L N . 27214 1 19 . 1 1 13 13 ASN H H 1 8.283 0.02 . 1 . . . . . 13 N H . 27214 1 20 . 1 1 13 13 ASN N N 15 118.86 0.2 . 1 . . . . . 13 N N . 27214 1 21 . 1 1 14 14 SER H H 1 8.18 0.02 . 1 . . . . . 14 S H . 27214 1 22 . 1 1 14 14 SER N N 15 115.895 0.2 . 1 . . . . . 14 S N . 27214 1 23 . 1 1 15 15 SER H H 1 8.299 0.02 . 1 . . . . . 15 S H . 27214 1 24 . 1 1 15 15 SER N N 15 117.742 0.2 . 1 . . . . . 15 S N . 27214 1 25 . 1 1 16 16 LYS H H 1 8.215 0.02 . 1 . . . . . 16 K H . 27214 1 26 . 1 1 16 16 LYS N N 15 124.054 0.2 . 1 . . . . . 16 K N . 27214 1 27 . 1 1 18 18 THR H H 1 8.364 0.02 . 1 . . . . . 18 T H . 27214 1 28 . 1 1 18 18 THR N N 15 117.556 0.2 . 1 . . . . . 18 T N . 27214 1 29 . 1 1 20 20 GLN H H 1 8.468 0.02 . 1 . . . . . 20 Q H . 27214 1 30 . 1 1 20 20 GLN N N 15 120.941 0.2 . 1 . . . . . 20 Q N . 27214 1 31 . 1 1 21 21 LEU H H 1 8.297 0.02 . 1 . . . . . 21 L H . 27214 1 32 . 1 1 21 21 LEU N N 15 124.371 0.2 . 1 . . . . . 21 L N . 27214 1 33 . 1 1 22 22 LYS H H 1 8.329 0.02 . 1 . . . . . 22 K H . 27214 1 34 . 1 1 22 22 LYS N N 15 123.757 0.2 . 1 . . . . . 22 K N . 27214 1 35 . 1 1 24 24 ILE H H 1 8.281 0.02 . 1 . . . . . 24 I H . 27214 1 36 . 1 1 24 24 ILE N N 15 121.35 0.2 . 1 . . . . . 24 I N . 27214 1 37 . 1 1 25 25 GLU H H 1 8.514 0.02 . 1 . . . . . 25 E H . 27214 1 38 . 1 1 25 25 GLU N N 15 125.37 0.2 . 1 . . . . . 25 E N . 27214 1 39 . 1 1 26 26 SER H H 1 8.395 0.02 . 1 . . . . . 26 S H . 27214 1 40 . 1 1 26 26 SER N N 15 117.095 0.2 . 1 . . . . . 26 S N . 27214 1 41 . 1 1 27 27 SER H H 1 8.423 0.02 . 1 . . . . . 27 S H . 27214 1 42 . 1 1 27 27 SER N N 15 118.368 0.2 . 1 . . . . . 27 S N . 27214 1 43 . 1 1 28 28 ILE H H 1 7.985 0.02 . 1 . . . . . 28 I H . 27214 1 44 . 1 1 28 28 ILE N N 15 122.384 0.2 . 1 . . . . . 28 I N . 27214 1 45 . 1 1 29 29 LEU H H 1 8.003 0.02 . 1 . . . . . 29 L H . 27214 1 46 . 1 1 29 29 LEU N N 15 123.781 0.2 . 1 . . . . . 29 L N . 27214 1 47 . 1 1 30 30 ALA H H 1 8.059 0.02 . 1 . . . . . 30 A H . 27214 1 48 . 1 1 30 30 ALA N N 15 122.997 0.2 . 1 . . . . . 30 A N . 27214 1 49 . 1 1 31 31 GLN H H 1 8.053 0.02 . 1 . . . . . 31 Q H . 27214 1 50 . 1 1 31 31 GLN N N 15 118.042 0.2 . 1 . . . . . 31 Q N . 27214 1 51 . 1 1 32 32 ARG H H 1 8.127 0.02 . 1 . . . . . 32 R H . 27214 1 52 . 1 1 32 32 ARG N N 15 120.991 0.2 . 1 . . . . . 32 R N . 27214 1 53 . 1 1 33 33 ARG H H 1 8.194 0.02 . 1 . . . . . 33 R H . 27214 1 54 . 1 1 33 33 ARG N N 15 121.778 0.2 . 1 . . . . . 33 R N . 27214 1 55 . 1 1 34 34 VAL H H 1 8.1 0.02 . 1 . . . . . 34 V H . 27214 1 56 . 1 1 34 34 VAL N N 15 121.306 0.2 . 1 . . . . . 34 V N . 27214 1 57 . 1 1 35 35 ARG H H 1 8.32 0.02 . 1 . . . . . 35 R H . 27214 1 58 . 1 1 35 35 ARG N N 15 124.973 0.2 . 1 . . . . . 35 R N . 27214 1 59 . 1 1 36 36 LYS H H 1 8.364 0.02 . 1 . . . . . 36 K H . 27214 1 60 . 1 1 36 36 LYS N N 15 123.731 0.2 . 1 . . . . . 36 K N . 27214 1 61 . 1 1 37 37 LEU H H 1 8.388 0.02 . 1 . . . . . 37 L H . 27214 1 62 . 1 1 37 37 LEU N N 15 126.206 0.2 . 1 . . . . . 37 L N . 27214 1 63 . 1 1 39 39 SEP H H 1 9.204 0.02 . 1 . . . . . 39 S H . 27214 1 64 . 1 1 39 39 SEP N N 15 118.914 0.2 . 1 . . . . . 39 S N . 27214 1 65 . 1 1 40 40 THR H H 1 8.141 0.02 . 1 . . . . . 40 T H . 27214 1 66 . 1 1 40 40 THR N N 15 115.423 0.2 . 1 . . . . . 40 T N . 27214 1 67 . 1 1 41 41 THR H H 1 8.204 0.02 . 1 . . . . . 41 T H . 27214 1 68 . 1 1 41 41 THR N N 15 117.695 0.2 . 1 . . . . . 41 T N . 27214 1 69 . 1 1 42 42 LEU H H 1 7.977 0.02 . 1 . . . . . 42 L H . 27214 1 70 . 1 1 42 42 LEU N N 15 131.022 0.2 . 1 . . . . . 42 L N . 27214 1 stop_ save_