data_27764 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27764 _Entry.Title ; FoxM1 Transactivation Domain, Phosphorylated form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-22 _Entry.Accession_date 2019-01-22 _Entry.Last_release_date 2019-01-22 _Entry.Original_release_date 2019-01-22 _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 Aimee Marceau . H. . . 27764 2 Caileen Brison . . . . 27764 3 Santrupti Nerli . . . . 27764 4 Heather Arsenault . E. . . 27764 5 Andrew McShane . C. . . 27764 6 Eefei Chen . . . . 27764 7 Hsiau-Wei Lee . . . . 27764 8 Jennifer Benanti . A. . . 27764 9 Nikolaos Sgourakis . G. . . 27764 10 Seth Rubin . M. . . 27764 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' . 27764 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 27764 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 153 27764 '15N chemical shifts' 54 27764 '1H chemical shifts' 55 27764 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 . . 2019-06-13 . original BMRB . 27764 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27763 'FoxM1 TAD' 27764 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27764 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31134895 _Citation.Full_citation . _Citation.Title ; An order-to-disorder structural switch activates the FoxM1 transcription factor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Elife _Citation.Journal_name_full eLife _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2050-084X _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 e46131 _Citation.Page_last e46131 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Aimee Marceau . H. . . 27764 1 2 Caileen Brison . . . . 27764 1 3 Santrupti Nerli . . . . 27764 1 4 Heather Arsenault . E. . . 27764 1 5 Andrew McShane . C. . . 27764 1 6 Eefei Chen . . . . 27764 1 7 Hsiau-Wei Lee . . . . 27764 1 8 Jennifer Benanti . A. . . 27764 1 9 Nikolaos Sgourakis . G. . . 27764 1 10 Seth Rubin . M. . . 27764 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27764 _Assembly.ID 1 _Assembly.Name 'Phosphorylated FoxM1 TAD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _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 FoxM1 TAD' 1 $Phosphorylated_FoxM1_TAD A . yes native yes no . . . 27764 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phosphorylated_FoxM1_TAD _Entity.Sf_category entity _Entity.Sf_framecode Phosphorylated_FoxM1_TAD _Entity.Entry_ID 27764 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Phosphorylated_FoxM1_TAD _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 ; GEFGAANRXLTEGFVLDTMN DXLSKILVDIXFSGLEDEDL GMGNISWXQFIPELK ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 55 _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 'The phosphorylated residues are Ser 590, Ser 599, and Ser 616, and one unassigned residue (Ser 577).' _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 1 569 GLY . 27764 1 2 570 GLU . 27764 1 3 571 PHE . 27764 1 4 572 GLY . 27764 1 5 573 ALA . 27764 1 6 574 ALA . 27764 1 7 575 ASN . 27764 1 8 576 ARG . 27764 1 9 577 SEP . 27764 1 10 578 LEU . 27764 1 11 579 THR . 27764 1 12 580 GLU . 27764 1 13 581 GLY . 27764 1 14 582 PHE . 27764 1 15 583 VAL . 27764 1 16 584 LEU . 27764 1 17 585 ASP . 27764 1 18 586 THR . 27764 1 19 587 MET . 27764 1 20 588 ASN . 27764 1 21 589 ASP . 27764 1 22 590 SEP . 27764 1 23 591 LEU . 27764 1 24 592 SER . 27764 1 25 593 LYS . 27764 1 26 594 ILE . 27764 1 27 595 LEU . 27764 1 28 596 VAL . 27764 1 29 597 ASP . 27764 1 30 598 ILE . 27764 1 31 599 SEP . 27764 1 32 600 PHE . 27764 1 33 601 SER . 27764 1 34 602 GLY . 27764 1 35 603 LEU . 27764 1 36 604 GLU . 27764 1 37 605 ASP . 27764 1 38 606 GLU . 27764 1 39 607 ASP . 27764 1 40 608 LEU . 27764 1 41 609 GLY . 27764 1 42 610 MET . 27764 1 43 611 GLY . 27764 1 44 612 ASN . 27764 1 45 613 ILE . 27764 1 46 614 SER . 27764 1 47 615 TRP . 27764 1 48 616 SEP . 27764 1 49 617 GLN . 27764 1 50 618 PHE . 27764 1 51 619 ILE . 27764 1 52 620 PRO . 27764 1 53 621 GLU . 27764 1 54 622 LEU . 27764 1 55 623 LYS . 27764 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 27764 1 . GLU 2 2 27764 1 . PHE 3 3 27764 1 . GLY 4 4 27764 1 . ALA 5 5 27764 1 . ALA 6 6 27764 1 . ASN 7 7 27764 1 . ARG 8 8 27764 1 . SEP 9 9 27764 1 . LEU 10 10 27764 1 . THR 11 11 27764 1 . GLU 12 12 27764 1 . GLY 13 13 27764 1 . PHE 14 14 27764 1 . VAL 15 15 27764 1 . LEU 16 16 27764 1 . ASP 17 17 27764 1 . THR 18 18 27764 1 . MET 19 19 27764 1 . ASN 20 20 27764 1 . ASP 21 21 27764 1 . SEP 22 22 27764 1 . LEU 23 23 27764 1 . SER 24 24 27764 1 . LYS 25 25 27764 1 . ILE 26 26 27764 1 . LEU 27 27 27764 1 . VAL 28 28 27764 1 . ASP 29 29 27764 1 . ILE 30 30 27764 1 . SEP 31 31 27764 1 . PHE 32 32 27764 1 . SER 33 33 27764 1 . GLY 34 34 27764 1 . LEU 35 35 27764 1 . GLU 36 36 27764 1 . ASP 37 37 27764 1 . GLU 38 38 27764 1 . ASP 39 39 27764 1 . LEU 40 40 27764 1 . GLY 41 41 27764 1 . MET 42 42 27764 1 . GLY 43 43 27764 1 . ASN 44 44 27764 1 . ILE 45 45 27764 1 . SER 46 46 27764 1 . TRP 47 47 27764 1 . SEP 48 48 27764 1 . GLN 49 49 27764 1 . PHE 50 50 27764 1 . ILE 51 51 27764 1 . PRO 52 52 27764 1 . GLU 53 53 27764 1 . LEU 54 54 27764 1 . LYS 55 55 27764 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 27764 _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_FoxM1_TAD . 7955 organism . 'Danio rerio' zebrafish . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . . . 27764 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 27764 _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_FoxM1_TAD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pGEV . . . 27764 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 27764 _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 27764 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27764 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27764 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 27764 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27764 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27764 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27764 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 27764 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27764 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 . 27764 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27764 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27764 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27764 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27764 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27764 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27764 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27764 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27764 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27764 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27764 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27764 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27764 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27764 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27764 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27764 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27764 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27764 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27764 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 . 27764 SEP 2 . SING N H no N 2 . 27764 SEP 3 . SING N H2 no N 3 . 27764 SEP 4 . SING CA CB no N 4 . 27764 SEP 5 . SING CA C no N 5 . 27764 SEP 6 . SING CA HA no N 6 . 27764 SEP 7 . SING CB OG no N 7 . 27764 SEP 8 . SING CB HB2 no N 8 . 27764 SEP 9 . SING CB HB3 no N 9 . 27764 SEP 10 . SING OG P no N 10 . 27764 SEP 11 . DOUB C O no N 11 . 27764 SEP 12 . SING C OXT no N 12 . 27764 SEP 13 . SING OXT HXT no N 13 . 27764 SEP 14 . DOUB P O1P no N 14 . 27764 SEP 15 . SING P O2P no N 15 . 27764 SEP 16 . SING P O3P no N 16 . 27764 SEP 17 . SING O2P HOP2 no N 17 . 27764 SEP 18 . SING O3P HOP3 no N 18 . 27764 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27764 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 FoxM1 TAD' '[U-100% 13C; U-100% 15N]' . . 1 $Phosphorylated_FoxM1_TAD . . 450 . . mM . . . . 27764 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27764 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27764 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 27764 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 20 mM Sodium Phosphate 100 mM Sodium Chloride ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27764 1 pH 6.3 . pH 27764 1 pressure 1 . atm 27764 1 temperature 298 . K 27764 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27764 _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' . . 27764 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27764 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27764 _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' . . 27764 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27764 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27764 _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 . . 27764 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27764 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 27764 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27764 _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 . 800 . . . 27764 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 27764 _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 . . . . . . . . . . . . . . . . 27764 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27764 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27764 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27764 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 27764 _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 na indirect 0.251449530 . . . . . 27764 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27764 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27764 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 27764 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27764 1 2 '3D HNCACB' . . . 27764 1 3 '3D CBCA(CO)NH' . . . 27764 1 4 '3D HNCO' . . . 27764 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 $TOPSPIN . . 27764 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 GLU C C 13 176.321 . . . . . . . . 570 E C . 27764 1 2 . 1 1 2 2 GLU CA C 13 56.530 . . . . . . . . 570 E CA . 27764 1 3 . 1 1 2 2 GLU CB C 13 30.518 . . . . . . . . 570 E CB . 27764 1 4 . 1 1 3 3 PHE H H 1 8.541 . . . . . . . . 571 F H . 27764 1 5 . 1 1 3 3 PHE C C 13 176.451 . . . . . . . . 571 F C . 27764 1 6 . 1 1 3 3 PHE CA C 13 58.023 . . . . . . . . 571 F CA . 27764 1 7 . 1 1 3 3 PHE CB C 13 39.441 . . . . . . . . 571 F CB . 27764 1 8 . 1 1 3 3 PHE N N 15 121.385 . . . . . . . . 571 F N . 27764 1 9 . 1 1 4 4 GLY H H 1 8.348 . . . . . . . . 572 G H . 27764 1 10 . 1 1 4 4 GLY C C 13 173.868 . . . . . . . . 572 G C . 27764 1 11 . 1 1 4 4 GLY CA C 13 45.288 . . . . . . . . 572 G CA . 27764 1 12 . 1 1 4 4 GLY N N 15 111.186 . . . . . . . . 572 G N . 27764 1 13 . 1 1 5 5 ALA H H 1 8.088 . . . . . . . . 573 A H . 27764 1 14 . 1 1 5 5 ALA C C 13 177.586 . . . . . . . . 573 A C . 27764 1 15 . 1 1 5 5 ALA CB C 13 19.398 . . . . . . . . 573 A CB . 27764 1 16 . 1 1 5 5 ALA N N 15 123.943 . . . . . . . . 573 A N . 27764 1 17 . 1 1 6 6 ALA H H 1 8.294 . . . . . . . . 574 A H . 27764 1 18 . 1 1 6 6 ALA C C 13 177.528 . . . . . . . . 574 A C . 27764 1 19 . 1 1 6 6 ALA CA C 13 52.572 . . . . . . . . 574 A CA . 27764 1 20 . 1 1 6 6 ALA CB C 13 19.212 . . . . . . . . 574 A CB . 27764 1 21 . 1 1 6 6 ALA N N 15 122.762 . . . . . . . . 574 A N . 27764 1 22 . 1 1 7 7 ASN H H 1 8.328 . . . . . . . . 575 N H . 27764 1 23 . 1 1 7 7 ASN C C 13 174.152 . . . . . . . . 575 N C . 27764 1 24 . 1 1 7 7 ASN CA C 13 53.317 . . . . . . . . 575 N CA . 27764 1 25 . 1 1 7 7 ASN CB C 13 38.876 . . . . . . . . 575 N CB . 27764 1 26 . 1 1 7 7 ASN N N 15 117.863 . . . . . . . . 575 N N . 27764 1 27 . 1 1 8 8 ARG H H 1 7.836 . . . . . . . . 576 R H . 27764 1 28 . 1 1 8 8 ARG CA C 13 57.628 . . . . . . . . 576 R CA . 27764 1 29 . 1 1 8 8 ARG CB C 13 31.452 . . . . . . . . 576 R CB . 27764 1 30 . 1 1 8 8 ARG N N 15 125.890 . . . . . . . . 576 R N . 27764 1 31 . 1 1 10 10 LEU C C 13 177.507 . . . . . . . . 578 L C . 27764 1 32 . 1 1 10 10 LEU CA C 13 55.675 . . . . . . . . 578 L CA . 27764 1 33 . 1 1 10 10 LEU CB C 13 42.356 . . . . . . . . 578 L CB . 27764 1 34 . 1 1 11 11 THR H H 1 8.261 . . . . . . . . 579 T H . 27764 1 35 . 1 1 11 11 THR C C 13 174.588 . . . . . . . . 579 T C . 27764 1 36 . 1 1 11 11 THR CA C 13 62.054 . . . . . . . . 579 T CA . 27764 1 37 . 1 1 11 11 THR CB C 13 69.764 . . . . . . . . 579 T CB . 27764 1 38 . 1 1 11 11 THR N N 15 116.204 . . . . . . . . 579 T N . 27764 1 39 . 1 1 12 12 GLU H H 1 8.313 . . . . . . . . 580 E H . 27764 1 40 . 1 1 12 12 GLU C C 13 176.674 . . . . . . . . 580 E C . 27764 1 41 . 1 1 12 12 GLU CA C 13 56.828 . . . . . . . . 580 E CA . 27764 1 42 . 1 1 12 12 GLU CB C 13 30.267 . . . . . . . . 580 E CB . 27764 1 43 . 1 1 12 12 GLU N N 15 123.253 . . . . . . . . 580 E N . 27764 1 44 . 1 1 13 13 GLY H H 1 8.414 . . . . . . . . 581 G H . 27764 1 45 . 1 1 13 13 GLY C C 13 173.672 . . . . . . . . 581 G C . 27764 1 46 . 1 1 13 13 GLY CA C 13 45.243 . . . . . . . . 581 G CA . 27764 1 47 . 1 1 13 13 GLY N N 15 110.005 . . . . . . . . 581 G N . 27764 1 48 . 1 1 14 14 PHE H H 1 8.011 . . . . . . . . 582 F H . 27764 1 49 . 1 1 14 14 PHE C C 13 175.442 . . . . . . . . 582 F C . 27764 1 50 . 1 1 14 14 PHE CA C 13 57.761 . . . . . . . . 582 F CA . 27764 1 51 . 1 1 14 14 PHE CB C 13 39.772 . . . . . . . . 582 F CB . 27764 1 52 . 1 1 14 14 PHE N N 15 120.112 . . . . . . . . 582 F N . 27764 1 53 . 1 1 15 15 VAL H H 1 8.078 . . . . . . . . 583 V H . 27764 1 54 . 1 1 15 15 VAL C C 13 175.543 . . . . . . . . 583 V C . 27764 1 55 . 1 1 15 15 VAL CA C 13 62.160 . . . . . . . . 583 V CA . 27764 1 56 . 1 1 15 15 VAL CB C 13 32.977 . . . . . . . . 583 V CB . 27764 1 57 . 1 1 15 15 VAL N N 15 123.109 . . . . . . . . 583 V N . 27764 1 58 . 1 1 16 16 LEU H H 1 8.254 . . . . . . . . 584 L H . 27764 1 59 . 1 1 16 16 LEU C C 13 176.942 . . . . . . . . 584 L C . 27764 1 60 . 1 1 16 16 LEU CA C 13 55.215 . . . . . . . . 584 L CA . 27764 1 61 . 1 1 16 16 LEU CB C 13 42.580 . . . . . . . . 584 L CB . 27764 1 62 . 1 1 16 16 LEU N N 15 126.426 . . . . . . . . 584 L N . 27764 1 63 . 1 1 17 17 ASP H H 1 8.379 . . . . . . . . 585 D H . 27764 1 64 . 1 1 17 17 ASP C C 13 176.505 . . . . . . . . 585 D C . 27764 1 65 . 1 1 17 17 ASP CA C 13 54.533 . . . . . . . . 585 D CA . 27764 1 66 . 1 1 17 17 ASP CB C 13 41.100 . . . . . . . . 585 D CB . 27764 1 67 . 1 1 17 17 ASP N N 15 121.990 . . . . . . . . 585 D N . 27764 1 68 . 1 1 18 18 THR H H 1 8.038 . . . . . . . . 586 T H . 27764 1 69 . 1 1 18 18 THR C C 13 174.789 . . . . . . . . 586 T C . 27764 1 70 . 1 1 18 18 THR CA C 13 61.994 . . . . . . . . 586 T CA . 27764 1 71 . 1 1 18 18 THR CB C 13 69.737 . . . . . . . . 586 T CB . 27764 1 72 . 1 1 18 18 THR N N 15 113.765 . . . . . . . . 586 T N . 27764 1 73 . 1 1 19 19 MET H H 1 8.347 . . . . . . . . 587 M H . 27764 1 74 . 1 1 19 19 MET C C 13 175.951 . . . . . . . . 587 M C . 27764 1 75 . 1 1 19 19 MET CA C 13 55.719 . . . . . . . . 587 M CA . 27764 1 76 . 1 1 19 19 MET CB C 13 32.531 . . . . . . . . 587 M CB . 27764 1 77 . 1 1 19 19 MET N N 15 122.016 . . . . . . . . 587 M N . 27764 1 78 . 1 1 20 20 ASN H H 1 8.375 . . . . . . . . 588 N H . 27764 1 79 . 1 1 20 20 ASN C C 13 174.875 . . . . . . . . 588 N C . 27764 1 80 . 1 1 20 20 ASN CA C 13 54.496 . . . . . . . . 588 N CA . 27764 1 81 . 1 1 20 20 ASN CB C 13 39.332 . . . . . . . . 588 N CB . 27764 1 82 . 1 1 20 20 ASN N N 15 119.811 . . . . . . . . 588 N N . 27764 1 83 . 1 1 21 21 ASP H H 1 8.312 . . . . . . . . 589 D H . 27764 1 84 . 1 1 21 21 ASP C C 13 176.528 . . . . . . . . 589 D C . 27764 1 85 . 1 1 21 21 ASP CA C 13 54.523 . . . . . . . . 589 D CA . 27764 1 86 . 1 1 21 21 ASP CB C 13 41.367 . . . . . . . . 589 D CB . 27764 1 87 . 1 1 21 21 ASP N N 15 121.375 . . . . . . . . 589 D N . 27764 1 88 . 1 1 22 22 SEP H H 1 8.688 . . . . . . . . 590 S H . 27764 1 89 . 1 1 22 22 SEP C C 13 174.525 . . . . . . . . 590 S C . 27764 1 90 . 1 1 22 22 SEP CA C 13 60.846 . . . . . . . . 590 S CA . 27764 1 91 . 1 1 22 22 SEP CB C 13 68.509 . . . . . . . . 590 S CB . 27764 1 92 . 1 1 22 22 SEP N N 15 116.489 . . . . . . . . 590 S N . 27764 1 93 . 1 1 23 23 LEU H H 1 8.437 . . . . . . . . 591 L H . 27764 1 94 . 1 1 23 23 LEU C C 13 178.029 . . . . . . . . 591 L C . 27764 1 95 . 1 1 23 23 LEU CA C 13 56.411 . . . . . . . . 591 L CA . 27764 1 96 . 1 1 23 23 LEU CB C 13 41.820 . . . . . . . . 591 L CB . 27764 1 97 . 1 1 23 23 LEU N N 15 123.720 . . . . . . . . 591 L N . 27764 1 98 . 1 1 24 24 SER H H 1 8.116 . . . . . . . . 592 S H . 27764 1 99 . 1 1 24 24 SER C C 13 173.660 . . . . . . . . 592 S C . 27764 1 100 . 1 1 24 24 SER CA C 13 59.179 . . . . . . . . 592 S CA . 27764 1 101 . 1 1 24 24 SER CB C 13 63.614 . . . . . . . . 592 S CB . 27764 1 102 . 1 1 24 24 SER N N 15 115.327 . . . . . . . . 592 S N . 27764 1 103 . 1 1 25 25 LYS H H 1 7.844 . . . . . . . . 593 K H . 27764 1 104 . 1 1 25 25 LYS C C 13 176.383 . . . . . . . . 593 K C . 27764 1 105 . 1 1 25 25 LYS CA C 13 57.045 . . . . . . . . 593 K CA . 27764 1 106 . 1 1 25 25 LYS CB C 13 33.395 . . . . . . . . 593 K CB . 27764 1 107 . 1 1 25 25 LYS N N 15 128.236 . . . . . . . . 593 K N . 27764 1 108 . 1 1 26 26 ILE H H 1 7.883 . . . . . . . . 594 I H . 27764 1 109 . 1 1 26 26 ILE C C 13 176.233 . . . . . . . . 594 I C . 27764 1 110 . 1 1 26 26 ILE CA C 13 61.398 . . . . . . . . 594 I CA . 27764 1 111 . 1 1 26 26 ILE CB C 13 38.511 . . . . . . . . 594 I CB . 27764 1 112 . 1 1 26 26 ILE N N 15 120.866 . . . . . . . . 594 I N . 27764 1 113 . 1 1 27 27 LEU H H 1 8.218 . . . . . . . . 595 L H . 27764 1 114 . 1 1 27 27 LEU C C 13 176.496 . . . . . . . . 595 L C . 27764 1 115 . 1 1 27 27 LEU CA C 13 55.217 . . . . . . . . 595 L CA . 27764 1 116 . 1 1 27 27 LEU CB C 13 42.323 . . . . . . . . 595 L CB . 27764 1 117 . 1 1 27 27 LEU N N 15 126.136 . . . . . . . . 595 L N . 27764 1 118 . 1 1 28 28 VAL H H 1 8.206 . . . . . . . . 596 V H . 27764 1 119 . 1 1 28 28 VAL CA C 13 61.940 . . . . . . . . 596 V CA . 27764 1 120 . 1 1 28 28 VAL CB C 13 33.066 . . . . . . . . 596 V CB . 27764 1 121 . 1 1 28 28 VAL N N 15 121.787 . . . . . . . . 596 V N . 27764 1 122 . 1 1 29 29 ASP H H 1 8.376 . . . . . . . . 597 D H . 27764 1 123 . 1 1 29 29 ASP CA C 13 54.147 . . . . . . . . 597 D CA . 27764 1 124 . 1 1 29 29 ASP CB C 13 41.082 . . . . . . . . 597 D CB . 27764 1 125 . 1 1 29 29 ASP N N 15 124.252 . . . . . . . . 597 D N . 27764 1 126 . 1 1 30 30 ILE H H 1 8.032 . . . . . . . . 598 I H . 27764 1 127 . 1 1 30 30 ILE C C 13 176.057 . . . . . . . . 598 I C . 27764 1 128 . 1 1 30 30 ILE CA C 13 61.100 . . . . . . . . 598 I CA . 27764 1 129 . 1 1 30 30 ILE CB C 13 39.048 . . . . . . . . 598 I CB . 27764 1 130 . 1 1 30 30 ILE N N 15 120.927 . . . . . . . . 598 I N . 27764 1 131 . 1 1 31 31 SEP H H 1 8.589 . . . . . . . . 599 S H . 27764 1 132 . 1 1 31 31 SEP C C 13 174.059 . . . . . . . . 599 S C . 27764 1 133 . 1 1 31 31 SEP CA C 13 57.164 . . . . . . . . 599 S CA . 27764 1 134 . 1 1 31 31 SEP CB C 13 66.190 . . . . . . . . 599 S CB . 27764 1 135 . 1 1 31 31 SEP N N 15 119.535 . . . . . . . . 599 S N . 27764 1 136 . 1 1 32 32 PHE H H 1 8.390 . . . . . . . . 600 F H . 27764 1 137 . 1 1 32 32 PHE C C 13 175.961 . . . . . . . . 600 F C . 27764 1 138 . 1 1 32 32 PHE CA C 13 58.138 . . . . . . . . 600 F CA . 27764 1 139 . 1 1 32 32 PHE CB C 13 39.621 . . . . . . . . 600 F CB . 27764 1 140 . 1 1 32 32 PHE N N 15 122.887 . . . . . . . . 600 F N . 27764 1 141 . 1 1 33 33 SER H H 1 8.385 . . . . . . . . 601 S H . 27764 1 142 . 1 1 33 33 SER C C 13 175.000 . . . . . . . . 601 S C . 27764 1 143 . 1 1 33 33 SER CA C 13 58.904 . . . . . . . . 601 S CA . 27764 1 144 . 1 1 33 33 SER CB C 13 63.820 . . . . . . . . 601 S CB . 27764 1 145 . 1 1 33 33 SER N N 15 118.616 . . . . . . . . 601 S N . 27764 1 146 . 1 1 34 34 GLY H H 1 7.926 . . . . . . . . 602 G H . 27764 1 147 . 1 1 34 34 GLY C C 13 173.952 . . . . . . . . 602 G C . 27764 1 148 . 1 1 34 34 GLY CA C 13 45.344 . . . . . . . . 602 G CA . 27764 1 149 . 1 1 34 34 GLY N N 15 110.377 . . . . . . . . 602 G N . 27764 1 150 . 1 1 35 35 LEU H H 1 8.014 . . . . . . . . 603 L H . 27764 1 151 . 1 1 35 35 LEU C C 13 177.547 . . . . . . . . 603 L C . 27764 1 152 . 1 1 35 35 LEU CA C 13 55.273 . . . . . . . . 603 L CA . 27764 1 153 . 1 1 35 35 LEU CB C 13 42.415 . . . . . . . . 603 L CB . 27764 1 154 . 1 1 35 35 LEU N N 15 121.293 . . . . . . . . 603 L N . 27764 1 155 . 1 1 36 36 GLU H H 1 8.526 . . . . . . . . 604 E H . 27764 1 156 . 1 1 36 36 GLU C C 13 176.247 . . . . . . . . 604 E C . 27764 1 157 . 1 1 36 36 GLU CA C 13 56.794 . . . . . . . . 604 E CA . 27764 1 158 . 1 1 36 36 GLU CB C 13 30.307 . . . . . . . . 604 E CB . 27764 1 159 . 1 1 36 36 GLU N N 15 121.340 . . . . . . . . 604 E N . 27764 1 160 . 1 1 37 37 ASP H H 1 8.414 . . . . . . . . 605 D H . 27764 1 161 . 1 1 37 37 ASP C C 13 176.429 . . . . . . . . 605 D C . 27764 1 162 . 1 1 37 37 ASP CA C 13 54.677 . . . . . . . . 605 D CA . 27764 1 163 . 1 1 37 37 ASP CB C 13 41.103 . . . . . . . . 605 D CB . 27764 1 164 . 1 1 37 37 ASP N N 15 121.186 . . . . . . . . 605 D N . 27764 1 165 . 1 1 38 38 GLU H H 1 8.358 . . . . . . . . 606 E H . 27764 1 166 . 1 1 38 38 GLU CA C 13 56.796 . . . . . . . . 606 E CA . 27764 1 167 . 1 1 38 38 GLU CB C 13 30.301 . . . . . . . . 606 E CB . 27764 1 168 . 1 1 38 38 GLU N N 15 121.464 . . . . . . . . 606 E N . 27764 1 169 . 1 1 39 39 ASP H H 1 8.304 . . . . . . . . 607 D H . 27764 1 170 . 1 1 39 39 ASP C C 13 176.568 . . . . . . . . 607 D C . 27764 1 171 . 1 1 39 39 ASP CA C 13 54.431 . . . . . . . . 607 D CA . 27764 1 172 . 1 1 39 39 ASP CB C 13 41.110 . . . . . . . . 607 D CB . 27764 1 173 . 1 1 39 39 ASP N N 15 121.020 . . . . . . . . 607 D N . 27764 1 174 . 1 1 40 40 LEU H H 1 8.236 . . . . . . . . 608 L H . 27764 1 175 . 1 1 40 40 LEU C C 13 178.302 . . . . . . . . 608 L C . 27764 1 176 . 1 1 40 40 LEU CA C 13 55.378 . . . . . . . . 608 L CA . 27764 1 177 . 1 1 40 40 LEU CB C 13 41.899 . . . . . . . . 608 L CB . 27764 1 178 . 1 1 40 40 LEU N N 15 123.165 . . . . . . . . 608 L N . 27764 1 179 . 1 1 41 41 GLY H H 1 8.438 . . . . . . . . 609 G H . 27764 1 180 . 1 1 41 41 GLY C C 13 174.718 . . . . . . . . 609 G C . 27764 1 181 . 1 1 41 41 GLY CA C 13 45.663 . . . . . . . . 609 G CA . 27764 1 182 . 1 1 41 41 GLY N N 15 108.808 . . . . . . . . 609 G N . 27764 1 183 . 1 1 42 42 MET H H 1 8.179 . . . . . . . . 610 M H . 27764 1 184 . 1 1 42 42 MET C C 13 176.909 . . . . . . . . 610 M C . 27764 1 185 . 1 1 42 42 MET CA C 13 55.702 . . . . . . . . 610 M CA . 27764 1 186 . 1 1 42 42 MET CB C 13 32.596 . . . . . . . . 610 M CB . 27764 1 187 . 1 1 42 42 MET N N 15 119.378 . . . . . . . . 610 M N . 27764 1 188 . 1 1 43 43 GLY H H 1 8.435 . . . . . . . . 611 G H . 27764 1 189 . 1 1 43 43 GLY C C 13 173.847 . . . . . . . . 611 G C . 27764 1 190 . 1 1 43 43 GLY CA C 13 45.434 . . . . . . . . 611 G CA . 27764 1 191 . 1 1 43 43 GLY N N 15 109.122 . . . . . . . . 611 G N . 27764 1 192 . 1 1 44 44 ASN H H 1 8.239 . . . . . . . . 612 N H . 27764 1 193 . 1 1 44 44 ASN CA C 13 53.405 . . . . . . . . 612 N CA . 27764 1 194 . 1 1 44 44 ASN CB C 13 38.912 . . . . . . . . 612 N CB . 27764 1 195 . 1 1 44 44 ASN N N 15 118.758 . . . . . . . . 612 N N . 27764 1 196 . 1 1 45 45 ILE H H 1 8.036 . . . . . . . . 613 I H . 27764 1 197 . 1 1 45 45 ILE C C 13 176.386 . . . . . . . . 613 I C . 27764 1 198 . 1 1 45 45 ILE N N 15 120.959 . . . . . . . . 613 I N . 27764 1 199 . 1 1 46 46 SER H H 1 8.843 . . . . . . . . 614 S H . 27764 1 200 . 1 1 46 46 SER CA C 13 57.549 . . . . . . . . 614 S CA . 27764 1 201 . 1 1 46 46 SER CB C 13 65.961 . . . . . . . . 614 S CB . 27764 1 202 . 1 1 46 46 SER N N 15 117.337 . . . . . . . . 614 S N . 27764 1 203 . 1 1 47 47 TRP H H 1 8.373 . . . . . . . . 615 W H . 27764 1 204 . 1 1 47 47 TRP HE1 H 1 10.113 . . . . . . . . 615 W HE1 . 27764 1 205 . 1 1 47 47 TRP C C 13 176.770 . . . . . . . . 615 W C . 27764 1 206 . 1 1 47 47 TRP CA C 13 58.024 . . . . . . . . 615 W CA . 27764 1 207 . 1 1 47 47 TRP CB C 13 29.400 . . . . . . . . 615 W CB . 27764 1 208 . 1 1 47 47 TRP N N 15 124.934 . . . . . . . . 615 W N . 27764 1 209 . 1 1 48 48 SEP H H 1 8.058 . . . . . . . . 616 S H . 27764 1 210 . 1 1 48 48 SEP C C 13 174.998 . . . . . . . . 616 S C . 27764 1 211 . 1 1 48 48 SEP CA C 13 59.493 . . . . . . . . 616 S CA . 27764 1 212 . 1 1 48 48 SEP CB C 13 63.293 . . . . . . . . 616 S CB . 27764 1 213 . 1 1 48 48 SEP N N 15 116.610 . . . . . . . . 616 S N . 27764 1 214 . 1 1 49 49 GLN H H 1 7.984 . . . . . . . . 617 Q H . 27764 1 215 . 1 1 49 49 GLN CA C 13 56.616 . . . . . . . . 617 Q CA . 27764 1 216 . 1 1 49 49 GLN CB C 13 32.923 . . . . . . . . 617 Q CB . 27764 1 217 . 1 1 49 49 GLN N N 15 122.132 . . . . . . . . 617 Q N . 27764 1 218 . 1 1 50 50 PHE C C 13 174.925 . . . . . . . . 618 F C . 27764 1 219 . 1 1 50 50 PHE CA C 13 57.654 . . . . . . . . 618 F CA . 27764 1 220 . 1 1 50 50 PHE CB C 13 39.575 . . . . . . . . 618 F CB . 27764 1 221 . 1 1 51 51 ILE H H 1 7.915 . . . . . . . . 619 I H . 27764 1 222 . 1 1 51 51 ILE CA C 13 58.179 . . . . . . . . 619 I CA . 27764 1 223 . 1 1 51 51 ILE CB C 13 38.601 . . . . . . . . 619 I CB . 27764 1 224 . 1 1 51 51 ILE N N 15 125.718 . . . . . . . . 619 I N . 27764 1 225 . 1 1 52 52 PRO C C 13 176.637 . . . . . . . . 620 P C . 27764 1 226 . 1 1 52 52 PRO CA C 13 63.255 . . . . . . . . 620 P CA . 27764 1 227 . 1 1 52 52 PRO CB C 13 32.124 . . . . . . . . 620 P CB . 27764 1 228 . 1 1 53 53 GLU H H 1 8.409 . . . . . . . . 621 E H . 27764 1 229 . 1 1 53 53 GLU C C 13 176.239 . . . . . . . . 621 E C . 27764 1 230 . 1 1 53 53 GLU CA C 13 56.537 . . . . . . . . 621 E CA . 27764 1 231 . 1 1 53 53 GLU CB C 13 30.441 . . . . . . . . 621 E CB . 27764 1 232 . 1 1 53 53 GLU N N 15 120.697 . . . . . . . . 621 E N . 27764 1 233 . 1 1 54 54 LEU H H 1 8.252 . . . . . . . . 622 L H . 27764 1 234 . 1 1 54 54 LEU C C 13 176.16 . . . . . . . . 622 L C . 27764 1 235 . 1 1 54 54 LEU CA C 13 55.239 . . . . . . . . 622 L CA . 27764 1 236 . 1 1 54 54 LEU CB C 13 42.177 . . . . . . . . 622 L CB . 27764 1 237 . 1 1 54 54 LEU N N 15 124.575 . . . . . . . . 622 L N . 27764 1 238 . 1 1 55 55 LYS H H 1 7.877 . . . . . . . . 623 K H . 27764 1 239 . 1 1 55 55 LYS CA C 13 57.554 . . . . . . . . 623 K CA . 27764 1 240 . 1 1 55 55 LYS CB C 13 33.850 . . . . . . . . 623 K CB . 27764 1 241 . 1 1 55 55 LYS N N 15 127.865 . . . . . . . . 623 K N . 27764 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 27764 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27764 2 2 '3D HNCACB' . . . 27764 2 3 '3D CBCA(CO)NH' . . . 27764 2 4 '3D HNCO' . . . 27764 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 1 $TOPSPIN . . 27764 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 11 11 THR H H 1 8.184 . . . . . . . . 579 T H . 27764 2 2 . 1 1 11 11 THR CA C 13 62.062 . . . . . . . . 579 T CA . 27764 2 3 . 1 1 11 11 THR CB C 13 69.787 . . . . . . . . 579 T CB . 27764 2 4 . 1 1 11 11 THR N N 15 114.594 . . . . . . . . 579 T N . 27764 2 5 . 1 1 23 23 LEU H H 1 8.212 . . . . . . . . 591 L H . 27764 2 6 . 1 1 23 23 LEU C C 13 177.678 . . . . . . . . 591 L C . 27764 2 7 . 1 1 23 23 LEU CA C 13 55.773 . . . . . . . . 591 L CA . 27764 2 8 . 1 1 23 23 LEU CB C 13 42.054 . . . . . . . . 591 L CB . 27764 2 9 . 1 1 23 23 LEU N N 15 118.886 . . . . . . . . 591 L N . 27764 2 10 . 1 1 24 24 SER H H 1 8.101 . . . . . . . . 592 S H . 27764 2 11 . 1 1 24 24 SER CA C 13 58.655 . . . . . . . . 592 S CA . 27764 2 12 . 1 1 24 24 SER CB C 13 63.717 . . . . . . . . 592 S CB . 27764 2 13 . 1 1 24 24 SER N N 15 116.489 . . . . . . . . 592 S N . 27764 2 14 . 1 1 28 28 VAL H H 1 7.975 . . . . . . . . 596 V H . 27764 2 15 . 1 1 28 28 VAL CA C 13 62.082 . . . . . . . . 596 V CA . 27764 2 16 . 1 1 28 28 VAL CB C 13 33.001 . . . . . . . . 596 V CB . 27764 2 17 . 1 1 28 28 VAL N N 15 120.580 . . . . . . . . 596 V N . 27764 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 27764 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27764 3 2 '3D HNCACB' . . . 27764 3 3 '3D CBCA(CO)NH' . . . 27764 3 4 '3D HNCO' . . . 27764 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 1 $TOPSPIN . . 27764 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 11 11 THR H H 1 8.063 . . . . . . . . 579 T H . 27764 3 2 . 1 1 11 11 THR CA C 13 62.276 . . . . . . . . 579 T CA . 27764 3 3 . 1 1 11 11 THR CB C 13 69.713 . . . . . . . . 579 T CB . 27764 3 4 . 1 1 11 11 THR N N 15 114.548 . . . . . . . . 579 T N . 27764 3 stop_ save_