data_52389 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52389 _Entry.Title ; Phosphorylated Nanog NTD ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-08 _Entry.Accession_date 2024-04-08 _Entry.Last_release_date 2024-04-08 _Entry.Original_release_date 2024-04-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'N-terminal domain of Nanog, residues 49-74; residues S52, S65, and S71 phosphorylated.' _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 Josephine Ferreon . . . . 52389 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52389 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 52389 '15N chemical shifts' 21 52389 '1H chemical shifts' 21 52389 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-05-09 . original BMRB . 52389 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52388 'Nanog NTD' 52389 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52389 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38619104 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Stereospecific NANOG PEST Stabilization by Pin1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 63 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1067 _Citation.Page_last 1074 _Citation.Year 2024 _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 Josephine Ferreon . . . . 52389 1 2 'Hai Minh' Ta . . . . 52389 1 3 Hyosuk Yun . . . . 52389 1 4 Kyoung-jae Choi . . . . 52389 1 5 'My Diem' Quan . . . . 52389 1 6 Phoebe Tsoi . S. . . 52389 1 7 Choel Kim . . . . 52389 1 8 Chul-won Lee . . . . 52389 1 9 'Allan Chris' Ferreon . M. . . 52389 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Nanog, NMR' 52389 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52389 _Assembly.ID 1 _Assembly.Name 'Phosphorylated Nanog N-terminal domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Phosphorylated N-terminal domain' 1 $entity_1 . . yes native no no . . . 52389 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52389 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ETVXPLPSSMDLLIQDXPDS STXPKG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'X represents phosphorylated serine' _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 49 GLU . 52389 1 2 50 THR . 52389 1 3 51 VAL . 52389 1 4 52 SEP . 52389 1 5 53 PRO . 52389 1 6 54 LEU . 52389 1 7 55 PRO . 52389 1 8 56 SER . 52389 1 9 57 SER . 52389 1 10 58 MET . 52389 1 11 59 ASP . 52389 1 12 60 LEU . 52389 1 13 61 LEU . 52389 1 14 62 ILE . 52389 1 15 63 GLN . 52389 1 16 64 ASP . 52389 1 17 65 SEP . 52389 1 18 66 PRO . 52389 1 19 67 ASP . 52389 1 20 68 SER . 52389 1 21 69 SER . 52389 1 22 70 THR . 52389 1 23 71 SEP . 52389 1 24 72 PRO . 52389 1 25 73 LYS . 52389 1 26 74 GLY . 52389 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 . GLU 1 1 52389 1 . THR 2 2 52389 1 . VAL 3 3 52389 1 . SEP 4 4 52389 1 . PRO 5 5 52389 1 . LEU 6 6 52389 1 . PRO 7 7 52389 1 . SER 8 8 52389 1 . SER 9 9 52389 1 . MET 10 10 52389 1 . ASP 11 11 52389 1 . LEU 12 12 52389 1 . LEU 13 13 52389 1 . ILE 14 14 52389 1 . GLN 15 15 52389 1 . ASP 16 16 52389 1 . SEP 17 17 52389 1 . PRO 18 18 52389 1 . ASP 19 19 52389 1 . SER 20 20 52389 1 . SER 21 21 52389 1 . THR 22 22 52389 1 . SEP 23 23 52389 1 . PRO 24 24 52389 1 . LYS 25 25 52389 1 . GLY 26 26 52389 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52389 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52389 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52389 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET302 . . . 52389 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 52389 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code 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 no _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 52389 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 52389 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52389 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 52389 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 52389 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 52389 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 52389 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 52389 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 52389 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 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 52389 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 52389 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 52389 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 52389 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 52389 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 52389 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 52389 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 52389 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 52389 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 52389 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 52389 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 52389 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 52389 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 52389 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 52389 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 52389 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 52389 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 52389 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 52389 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 N N 1 . 52389 SEP 2 . SING N H N N 2 . 52389 SEP 3 . SING N H2 N N 3 . 52389 SEP 4 . SING CA CB N N 4 . 52389 SEP 5 . SING CA C N N 5 . 52389 SEP 6 . SING CA HA N N 6 . 52389 SEP 7 . SING CB OG N N 7 . 52389 SEP 8 . SING CB HB2 N N 8 . 52389 SEP 9 . SING CB HB3 N N 9 . 52389 SEP 10 . SING OG P N N 10 . 52389 SEP 11 . DOUB C O N N 11 . 52389 SEP 12 . SING C OXT N N 12 . 52389 SEP 13 . SING OXT HXT N N 13 . 52389 SEP 14 . DOUB P O1P N N 14 . 52389 SEP 15 . SING P O2P N N 15 . 52389 SEP 16 . SING P O3P N N 16 . 52389 SEP 17 . SING O2P HOP2 N N 17 . 52389 SEP 18 . SING O3P HOP3 N N 18 . 52389 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52389 _Sample.ID 1 _Sample.Name 'Phosphorylated Nanog NTD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Phosphorylated Nanog NTD' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 250 200 300 uM . . . . 52389 1 2 'Sodium Phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 52389 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 52389 _Sample_condition_list.ID 1 _Sample_condition_list.Name '10 mM Sodium Phosphate pH 6.2' _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' 40 . mM 52389 1 pH 6.2 . pH 52389 1 pressure 1 . atm 52389 1 temperature 298 . K 52389 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52389 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52389 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52389 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52389 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52389 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52389 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52389 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Phosphorylated Nanog NTD' _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 TSP protons . . . . ppm 0 external direct 1 . . . . . 52389 1 H 1 TSP protons . . . . ppm 0 external direct 1 . . . . . 52389 1 N 15 TSP protons . . . . ppm 0 external direct 1 . . . . . 52389 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52389 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Phosphorylated Nanog NTD' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D HNCACB' . . . 52389 1 2 '3D CBCA(CO)NH' . . . 52389 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52389 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLU CA C 13 56.75 . . . . . . . . 49 GLU CA . 52389 1 2 . 1 . 1 1 1 GLU CB C 13 30.29 . . . . . . . . 49 GLU CB . 52389 1 3 . 1 . 1 2 2 THR H H 1 8.288 . . . . . . . . 50 THR HN . 52389 1 4 . 1 . 1 2 2 THR CA C 13 61.71 . . . . . . . . 50 THR CA . 52389 1 5 . 1 . 1 2 2 THR CB C 13 69.97 . . . . . . . . 50 THR CB . 52389 1 6 . 1 . 1 2 2 THR N N 15 115.9 . . . . . . . . 50 THR N . 52389 1 7 . 1 . 1 3 3 VAL H H 1 8.245 . . . . . . . . 51 VAL HN . 52389 1 8 . 1 . 1 3 3 VAL CA C 13 61.91 . . . . . . . . 51 VAL CA . 52389 1 9 . 1 . 1 3 3 VAL CB C 13 33.02 . . . . . . . . 51 VAL CB . 52389 1 10 . 1 . 1 3 3 VAL N N 15 122.8 . . . . . . . . 51 VAL N . 52389 1 11 . 1 . 1 4 4 SEP H H 1 8.702 . . . . . . . . 52 SER HN . 52389 1 12 . 1 . 1 4 4 SEP CA C 13 55.84 . . . . . . . . 52 SER CA . 52389 1 13 . 1 . 1 4 4 SEP CB C 13 65.39 . . . . . . . . 52 SER CB . 52389 1 14 . 1 . 1 4 4 SEP N N 15 122.4 . . . . . . . . 52 SER N . 52389 1 15 . 1 . 1 5 5 PRO CA C 13 62.92 . . . . . . . . 53 PRO CA . 52389 1 16 . 1 . 1 5 5 PRO CB C 13 32.15 . . . . . . . . 53 PRO CB . 52389 1 17 . 1 . 1 6 6 LEU H H 1 8.352 . . . . . . . . 54 LEU HN . 52389 1 18 . 1 . 1 6 6 LEU CA C 13 53.18 . . . . . . . . 54 LEU CA . 52389 1 19 . 1 . 1 6 6 LEU CB C 13 41.61 . . . . . . . . 54 LEU CB . 52389 1 20 . 1 . 1 6 6 LEU N N 15 123.9 . . . . . . . . 54 LEU N . 52389 1 21 . 1 . 1 7 7 PRO CA C 13 63.23 . . . . . . . . 55 PRO CA . 52389 1 22 . 1 . 1 7 7 PRO CB C 13 32.05 . . . . . . . . 55 PRO CB . 52389 1 23 . 1 . 1 8 8 SER H H 1 8.415 . . . . . . . . 56 SER HN . 52389 1 24 . 1 . 1 8 8 SER CA C 13 58.42 . . . . . . . . 56 SER CA . 52389 1 25 . 1 . 1 8 8 SER CB C 13 64.01 . . . . . . . . 56 SER CB . 52389 1 26 . 1 . 1 8 8 SER N N 15 115.9 . . . . . . . . 56 SER N . 52389 1 27 . 1 . 1 9 9 SER H H 1 8.333 . . . . . . . . 57 SER HN . 52389 1 28 . 1 . 1 9 9 SER CA C 13 58.62 . . . . . . . . 57 SER CA . 52389 1 29 . 1 . 1 9 9 SER CB C 13 63.82 . . . . . . . . 57 SER CB . 52389 1 30 . 1 . 1 9 9 SER N N 15 117.6 . . . . . . . . 57 SER N . 52389 1 31 . 1 . 1 10 10 MET H H 1 8.275 . . . . . . . . 58 MET HN . 52389 1 32 . 1 . 1 10 10 MET CA C 13 55.75 . . . . . . . . 58 MET CA . 52389 1 33 . 1 . 1 10 10 MET CB C 13 32.83 . . . . . . . . 58 MET CB . 52389 1 34 . 1 . 1 10 10 MET N N 15 122 . . . . . . . . 58 MET N . 52389 1 35 . 1 . 1 11 11 ASP H H 1 8.248 . . . . . . . . 59 ASP HN . 52389 1 36 . 1 . 1 11 11 ASP CA C 13 54.59 . . . . . . . . 59 ASP CA . 52389 1 37 . 1 . 1 11 11 ASP CB C 13 40.95 . . . . . . . . 59 ASP CB . 52389 1 38 . 1 . 1 11 11 ASP N N 15 121.4 . . . . . . . . 59 ASP N . 52389 1 39 . 1 . 1 12 12 LEU H H 1 7.998 . . . . . . . . 60 LEU HN . 52389 1 40 . 1 . 1 12 12 LEU CA C 13 55.29 . . . . . . . . 60 LEU CA . 52389 1 41 . 1 . 1 12 12 LEU CB C 13 42.36 . . . . . . . . 60 LEU CB . 52389 1 42 . 1 . 1 12 12 LEU N N 15 121.8 . . . . . . . . 60 LEU N . 52389 1 43 . 1 . 1 13 13 LEU H H 1 8.117 . . . . . . . . 61 LEU HN . 52389 1 44 . 1 . 1 13 13 LEU CA C 13 55.29 . . . . . . . . 61 LEU CA . 52389 1 45 . 1 . 1 13 13 LEU CB C 13 42.12 . . . . . . . . 61 LEU CB . 52389 1 46 . 1 . 1 13 13 LEU N N 15 122.8 . . . . . . . . 61 LEU N . 52389 1 47 . 1 . 1 14 14 ILE H H 1 8.043 . . . . . . . . 62 ILE HN . 52389 1 48 . 1 . 1 14 14 ILE CA C 13 61.09 . . . . . . . . 62 ILE CA . 52389 1 49 . 1 . 1 14 14 ILE CB C 13 38.45 . . . . . . . . 62 ILE CB . 52389 1 50 . 1 . 1 14 14 ILE N N 15 122.4 . . . . . . . . 62 ILE N . 52389 1 51 . 1 . 1 15 15 GLN H H 1 8.411 . . . . . . . . 63 GLN HN . 52389 1 52 . 1 . 1 15 15 GLN CA C 13 55.65 . . . . . . . . 63 GLN CA . 52389 1 53 . 1 . 1 15 15 GLN CB C 13 29.83 . . . . . . . . 63 GLN CB . 52389 1 54 . 1 . 1 15 15 GLN N N 15 124.9 . . . . . . . . 63 GLN N . 52389 1 55 . 1 . 1 16 16 ASP H H 1 8.376 . . . . . . . . 64 ASP HN . 52389 1 56 . 1 . 1 16 16 ASP CA C 13 54.45 . . . . . . . . 64 ASP CA . 52389 1 57 . 1 . 1 16 16 ASP CB C 13 41.32 . . . . . . . . 64 ASP CB . 52389 1 58 . 1 . 1 16 16 ASP N N 15 122.3 . . . . . . . . 64 ASP N . 52389 1 59 . 1 . 1 17 17 SEP H H 1 8.541 . . . . . . . . 65 SER HN . 52389 1 60 . 1 . 1 17 17 SEP CA C 13 55.4 . . . . . . . . 65 SER CA . 52389 1 61 . 1 . 1 17 17 SEP CB C 13 65.85 . . . . . . . . 65 SER CB . 52389 1 62 . 1 . 1 17 17 SEP N N 15 117.1 . . . . . . . . 65 SER N . 52389 1 63 . 1 . 1 18 18 PRO CA C 13 63.51 . . . . . . . . 66 PRO CA . 52389 1 64 . 1 . 1 18 18 PRO CB C 13 32.11 . . . . . . . . 66 PRO CB . 52389 1 65 . 1 . 1 19 19 ASP H H 1 8.35 . . . . . . . . 67 ASP HN . 52389 1 66 . 1 . 1 19 19 ASP CA C 13 54.46 . . . . . . . . 67 ASP CA . 52389 1 67 . 1 . 1 19 19 ASP CB C 13 41.13 . . . . . . . . 67 ASP CB . 52389 1 68 . 1 . 1 19 19 ASP N N 15 120.1 . . . . . . . . 67 ASP N . 52389 1 69 . 1 . 1 20 20 SER H H 1 8.228 . . . . . . . . 68 SER HN . 52389 1 70 . 1 . 1 20 20 SER CA C 13 58.59 . . . . . . . . 68 SER CA . 52389 1 71 . 1 . 1 20 20 SER CB C 13 63.85 . . . . . . . . 68 SER CB . 52389 1 72 . 1 . 1 20 20 SER N N 15 116.6 . . . . . . . . 68 SER N . 52389 1 73 . 1 . 1 21 21 SER H H 1 8.4 . . . . . . . . 69 SER HN . 52389 1 74 . 1 . 1 21 21 SER CA C 13 58.64 . . . . . . . . 69 SER CA . 52389 1 75 . 1 . 1 21 21 SER CB C 13 64.02 . . . . . . . . 69 SER CB . 52389 1 76 . 1 . 1 21 21 SER N N 15 117.9 . . . . . . . . 69 SER N . 52389 1 77 . 1 . 1 22 22 THR H H 1 8.193 . . . . . . . . 70 THR HN . 52389 1 78 . 1 . 1 22 22 THR CA C 13 61.75 . . . . . . . . 70 THR CA . 52389 1 79 . 1 . 1 22 22 THR CB C 13 69.79 . . . . . . . . 70 THR CB . 52389 1 80 . 1 . 1 22 22 THR N N 15 115.3 . . . . . . . . 70 THR N . 52389 1 81 . 1 . 1 23 23 SEP H H 1 8.49 . . . . . . . . 71 SER HN . 52389 1 82 . 1 . 1 23 23 SEP CA C 13 55.71 . . . . . . . . 71 SER CA . 52389 1 83 . 1 . 1 23 23 SEP CB C 13 65.27 . . . . . . . . 71 SER CB . 52389 1 84 . 1 . 1 23 23 SEP N N 15 119.8 . . . . . . . . 71 SER N . 52389 1 85 . 1 . 1 24 24 PRO CA C 13 63.6 . . . . . . . . 72 PRO CA . 52389 1 86 . 1 . 1 24 24 PRO CB C 13 32.06 . . . . . . . . 72 PRO CB . 52389 1 87 . 1 . 1 25 25 LYS H H 1 8.489 . . . . . . . . 73 LYS HN . 52389 1 88 . 1 . 1 25 25 LYS CA C 13 55.72 . . . . . . . . 73 LYS CA . 52389 1 89 . 1 . 1 25 25 LYS CB C 13 33.22 . . . . . . . . 73 LYS CB . 52389 1 90 . 1 . 1 25 25 LYS N N 15 122.5 . . . . . . . . 73 LYS N . 52389 1 91 . 1 . 1 26 26 GLY H H 1 7.997 . . . . . . . . 74 GLY HN . 52389 1 92 . 1 . 1 26 26 GLY CA C 13 46.12 . . . . . . . . 74 GLY CA . 52389 1 93 . 1 . 1 26 26 GLY N N 15 116.2 . . . . . . . . 74 GLY N . 52389 1 stop_ save_