data_16659 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16659 _Entry.Title ; Assignment and structural characterization of intrinsically disordered CDK inhibitor phosphoSic1 from yeast ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-12-30 _Entry.Accession_date 2009-12-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details ; We used the first 90 residues of the intrinsically disordered Sic1, because it contains 7 of 9 phosphorylation sites and has been shown in biochemical and in vivo studies to be necessary and sufficient for targeting to Cdc4. Residues Thr5, Thr33, Thr45, Ser69, Ser76 and Ser80 are 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.Entry_ID 1 Tanja Mittag . . . 16659 2 Wing-Yiu Choy . . . 16659 3 Joseph Marsh . . . 16659 4 Stephen Orlicky . . . 16659 5 Alexander Grishaev . . . 16659 6 Hong Lin . . . 16659 7 Frank Sicheri . . . 16659 8 Mike Tyers . . . 16659 9 Julie Forman-Kay . D. . 16659 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' . 16659 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Hospital for Sick Children' . 16659 2 . 'The Samuel Lunenfeld Research Institute' . 16659 3 . 'University of Toronto' . 16659 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'intrinsically disordered' . 16659 'poly-electrostatic effects' . 16659 'transient structure' . 16659 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16659 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 171 16659 '15N chemical shifts' 75 16659 '1H chemical shifts' 75 16659 'heteronuclear NOE values' 74 16659 'residual dipolar couplings' 63 16659 'T1 relaxation values' 74 16659 'T2 relaxation values' 74 16659 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 . . 2011-08-16 2009-12-30 update BMRB 'Residue 81 corrected to ARG in Het NOE, T1, and T2 save frames' 16659 1 . . 2010-05-05 2009-12-30 original author 'original release' 16659 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16659 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20399186 _Citation.Full_citation . _Citation.Title 'Structure/function implications in a dynamic complex of the intrinsically disordered Sic1 with the Cdc4 subunit of an SCF ubiquitin ligase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Structure (Cambridge, MA, U. S.)' _Citation.Journal_name_full 'Structure (Cambridge, MA, United States)' _Citation.Journal_volume 18 _Citation.Journal_issue 4 _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 494 _Citation.Page_last 506 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Tanja Mittag . . . 16659 1 2 Joseph Marsh . . . 16659 1 3 Alexander Grishaev . . . 16659 1 4 Stephen Orlicky . . . 16659 1 5 Hong Lin . . . 16659 1 6 Frank Sicheri . . . 16659 1 7 Mike Tyers . . . 16659 1 8 Julie Forman-Kay . D. . 16659 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'disordered protein' 16659 1 'dynamic complex' 16659 1 'fluctuating structure' 16659 1 'multi-site phosphorylation' 16659 1 NMR 16659 1 SAXS 16659 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 16659 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1073/pnas.0809222105 _Citation.PubMed_ID 19008353 _Citation.Full_citation . _Citation.Title 'Structure/function implications in a dynamic complex of the intrinsically disordered Sic1 with the Cdc4 subunit of an SCF ubiquitin ligase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 105 _Citation.Journal_issue 46 _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 17772 _Citation.Page_last 17777 _Citation.Year 2008 _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.Entry_ID _Citation_author.Citation_ID 1 Tanja Mittag . . . 16659 2 2 Stephen Orlicky . . . 16659 2 3 Wing-Yiu Choy . . . 16659 2 4 Xiaojing Tang . . . 16659 2 5 Hong Lin . . . 16659 2 6 Frank Sicheri . . . 16659 2 7 Lewis Kay . . . 16659 2 8 Mike Tyers . D. . 16659 2 9 Julie Forman-Kay . D. . 16659 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID disorder 16659 2 'dynamic complex' 16659 2 'multi-site phosphorylation' 16659 2 NMR 16659 2 'protein interaction' 16659 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16659 _Assembly.ID 1 _Assembly.Name pSic1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 pSic1 1 $pSic1 A . yes 'intrinsically disordered' yes no . . . 16659 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 1 'Cyclin-dependent kinase inhibitor' 16659 1 'regulation of cell cycle progression' 16659 1 stop_ save_ save_assembly_2 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_2 _Assembly.Entry_ID 16659 _Assembly.ID 2 _Assembly.Name pSic1_G-1X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_G-1X 2 $pSic1_G-1X A . yes 'intrinsically disordered' no no . . . 16659 2 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 2 'Cyclin-dependent kinase inhibitor' 16659 2 'regulation of cell cycle progression' 16659 2 stop_ save_ save_assembly_3 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_3 _Assembly.Entry_ID 16659 _Assembly.ID 3 _Assembly.Name pSic1_N21X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_N21X 3 $pSic1_N21X A . yes 'intrinsically disordered' no no . . . 16659 3 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 3 'Cyclin-dependent kinase inhibitor' 16659 3 'regulation of cell cycle progression' 16659 3 stop_ save_ save_assembly_4 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_4 _Assembly.Entry_ID 16659 _Assembly.ID 4 _Assembly.Name pSic1_S38X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_S38X 4 $pSic1_S38X A . yes 'intrinsically disordered' no no . . . 16659 4 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 4 'Cyclin-dependent kinase inhibitor' 16659 4 'regulation of cell cycle progression' 16659 4 stop_ save_ save_assembly_5 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_5 _Assembly.Entry_ID 16659 _Assembly.ID 5 _Assembly.Name pSic1_N64X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_N64X 5 $pSic1_N64X A . yes 'intrinsically disordered' no no . . . 16659 5 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 5 'Cyclin-dependent kinase inhibitor' 16659 5 'regulation of cell cycle progression' 16659 5 stop_ save_ save_assembly_6 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_6 _Assembly.Entry_ID 16659 _Assembly.ID 6 _Assembly.Name pSic1_P83X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_P83X 6 $pSic1_P83X A . yes 'intrinsically disordered' no no . . . 16659 6 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 6 'Cyclin-dependent kinase inhibitor' 16659 6 'regulation of cell cycle progression' 16659 6 stop_ save_ save_assembly_7 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_7 _Assembly.Entry_ID 16659 _Assembly.ID 7 _Assembly.Name pSic1_T90X _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 yes _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 pSic1_T90X 7 $pSic1_T90X A . yes 'intrinsically disordered' no no . . . 16659 7 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 16659 7 'Cyclin-dependent kinase inhibitor' 16659 7 'regulation of cell cycle progression' 16659 7 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pSic1 _Entity.Sf_category entity _Entity.Sf_framecode pSic1 _Entity.Entry_ID 16659 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pSic1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10195 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . . UNP P38634 . SIC1_YEAST . . . . . . . . . . . . . . 16659 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 1 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 1 'regulation of cell-cycle progression' 16659 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 1 2 0 SER . 16659 1 3 1 MET . 16659 1 4 2 THR . 16659 1 5 3 PRO . 16659 1 6 4 SER . 16659 1 7 5 TPO . 16659 1 8 6 PRO . 16659 1 9 7 PRO . 16659 1 10 8 ARG . 16659 1 11 9 SER . 16659 1 12 10 ARG . 16659 1 13 11 GLY . 16659 1 14 12 THR . 16659 1 15 13 ARG . 16659 1 16 14 TYR . 16659 1 17 15 LEU . 16659 1 18 16 ALA . 16659 1 19 17 GLN . 16659 1 20 18 PRO . 16659 1 21 19 SER . 16659 1 22 20 GLY . 16659 1 23 21 ASN . 16659 1 24 22 THR . 16659 1 25 23 SER . 16659 1 26 24 SER . 16659 1 27 25 SER . 16659 1 28 26 ALA . 16659 1 29 27 LEU . 16659 1 30 28 MET . 16659 1 31 29 GLN . 16659 1 32 30 GLY . 16659 1 33 31 GLN . 16659 1 34 32 LYS . 16659 1 35 33 TPO . 16659 1 36 34 PRO . 16659 1 37 35 GLN . 16659 1 38 36 LYS . 16659 1 39 37 PRO . 16659 1 40 38 SER . 16659 1 41 39 GLN . 16659 1 42 40 ASN . 16659 1 43 41 LEU . 16659 1 44 42 VAL . 16659 1 45 43 PRO . 16659 1 46 44 VAL . 16659 1 47 45 TPO . 16659 1 48 46 PRO . 16659 1 49 47 SER . 16659 1 50 48 THR . 16659 1 51 49 THR . 16659 1 52 50 LYS . 16659 1 53 51 SER . 16659 1 54 52 PHE . 16659 1 55 53 LYS . 16659 1 56 54 ASN . 16659 1 57 55 ALA . 16659 1 58 56 PRO . 16659 1 59 57 LEU . 16659 1 60 58 LEU . 16659 1 61 59 ALA . 16659 1 62 60 PRO . 16659 1 63 61 PRO . 16659 1 64 62 ASN . 16659 1 65 63 SER . 16659 1 66 64 ASN . 16659 1 67 65 MET . 16659 1 68 66 GLY . 16659 1 69 67 MET . 16659 1 70 68 THR . 16659 1 71 69 SEP . 16659 1 72 70 PRO . 16659 1 73 71 PHE . 16659 1 74 72 ASN . 16659 1 75 73 GLY . 16659 1 76 74 LEU . 16659 1 77 75 THR . 16659 1 78 76 SEP . 16659 1 79 77 PRO . 16659 1 80 78 GLN . 16659 1 81 79 ARG . 16659 1 82 80 SEP . 16659 1 83 81 PRO . 16659 1 84 82 PHE . 16659 1 85 83 PRO . 16659 1 86 84 LYS . 16659 1 87 85 SER . 16659 1 88 86 SER . 16659 1 89 87 VAL . 16659 1 90 88 LYS . 16659 1 91 89 ARG . 16659 1 92 90 THR . 16659 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 16659 1 . SER 2 2 16659 1 . MET 3 3 16659 1 . THR 4 4 16659 1 . PRO 5 5 16659 1 . SER 6 6 16659 1 . TPO 7 7 16659 1 . PRO 8 8 16659 1 . PRO 9 9 16659 1 . ARG 10 10 16659 1 . SER 11 11 16659 1 . ARG 12 12 16659 1 . GLY 13 13 16659 1 . THR 14 14 16659 1 . ARG 15 15 16659 1 . TYR 16 16 16659 1 . LEU 17 17 16659 1 . ALA 18 18 16659 1 . GLN 19 19 16659 1 . PRO 20 20 16659 1 . SER 21 21 16659 1 . GLY 22 22 16659 1 . ASN 23 23 16659 1 . THR 24 24 16659 1 . SER 25 25 16659 1 . SER 26 26 16659 1 . SER 27 27 16659 1 . ALA 28 28 16659 1 . LEU 29 29 16659 1 . MET 30 30 16659 1 . GLN 31 31 16659 1 . GLY 32 32 16659 1 . GLN 33 33 16659 1 . LYS 34 34 16659 1 . TPO 35 35 16659 1 . PRO 36 36 16659 1 . GLN 37 37 16659 1 . LYS 38 38 16659 1 . PRO 39 39 16659 1 . SER 40 40 16659 1 . GLN 41 41 16659 1 . ASN 42 42 16659 1 . LEU 43 43 16659 1 . VAL 44 44 16659 1 . PRO 45 45 16659 1 . VAL 46 46 16659 1 . TPO 47 47 16659 1 . PRO 48 48 16659 1 . SER 49 49 16659 1 . THR 50 50 16659 1 . THR 51 51 16659 1 . LYS 52 52 16659 1 . SER 53 53 16659 1 . PHE 54 54 16659 1 . LYS 55 55 16659 1 . ASN 56 56 16659 1 . ALA 57 57 16659 1 . PRO 58 58 16659 1 . LEU 59 59 16659 1 . LEU 60 60 16659 1 . ALA 61 61 16659 1 . PRO 62 62 16659 1 . PRO 63 63 16659 1 . ASN 64 64 16659 1 . SER 65 65 16659 1 . ASN 66 66 16659 1 . MET 67 67 16659 1 . GLY 68 68 16659 1 . MET 69 69 16659 1 . THR 70 70 16659 1 . SEP 71 71 16659 1 . PRO 72 72 16659 1 . PHE 73 73 16659 1 . ASN 74 74 16659 1 . GLY 75 75 16659 1 . LEU 76 76 16659 1 . THR 77 77 16659 1 . SEP 78 78 16659 1 . PRO 79 79 16659 1 . GLN 80 80 16659 1 . ARG 81 81 16659 1 . SEP 82 82 16659 1 . PRO 83 83 16659 1 . PHE 84 84 16659 1 . PRO 85 85 16659 1 . LYS 86 86 16659 1 . SER 87 87 16659 1 . SER 88 88 16659 1 . VAL 89 89 16659 1 . LYS 90 90 16659 1 . ARG 91 91 16659 1 . THR 92 92 16659 1 stop_ save_ save_pSic1_G-1X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_G-1X _Entity.Entry_ID 16659 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name pSic1_G-1X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, X 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation G-1X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 2 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 2 'regulation of cell-cycle progression' 16659 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 X . 16659 2 2 0 SER . 16659 2 3 1 MET . 16659 2 4 2 THR . 16659 2 5 3 PRO . 16659 2 6 4 SER . 16659 2 7 5 TPO . 16659 2 8 6 PRO . 16659 2 9 7 PRO . 16659 2 10 8 ARG . 16659 2 11 9 SER . 16659 2 12 10 ARG . 16659 2 13 11 GLY . 16659 2 14 12 THR . 16659 2 15 13 ARG . 16659 2 16 14 TYR . 16659 2 17 15 LEU . 16659 2 18 16 ALA . 16659 2 19 17 GLN . 16659 2 20 18 PRO . 16659 2 21 19 SER . 16659 2 22 20 GLY . 16659 2 23 21 ASN . 16659 2 24 22 THR . 16659 2 25 23 SER . 16659 2 26 24 SER . 16659 2 27 25 SER . 16659 2 28 26 ALA . 16659 2 29 27 LEU . 16659 2 30 28 MET . 16659 2 31 29 GLN . 16659 2 32 30 GLY . 16659 2 33 31 GLN . 16659 2 34 32 LYS . 16659 2 35 33 TPO . 16659 2 36 34 PRO . 16659 2 37 35 GLN . 16659 2 38 36 LYS . 16659 2 39 37 PRO . 16659 2 40 38 SER . 16659 2 41 39 GLN . 16659 2 42 40 ASN . 16659 2 43 41 LEU . 16659 2 44 42 VAL . 16659 2 45 43 PRO . 16659 2 46 44 VAL . 16659 2 47 45 TPO . 16659 2 48 46 PRO . 16659 2 49 47 SER . 16659 2 50 48 THR . 16659 2 51 49 THR . 16659 2 52 50 LYS . 16659 2 53 51 SER . 16659 2 54 52 PHE . 16659 2 55 53 LYS . 16659 2 56 54 ASN . 16659 2 57 55 ALA . 16659 2 58 56 PRO . 16659 2 59 57 LEU . 16659 2 60 58 LEU . 16659 2 61 59 ALA . 16659 2 62 60 PRO . 16659 2 63 61 PRO . 16659 2 64 62 ASN . 16659 2 65 63 SER . 16659 2 66 64 ASN . 16659 2 67 65 MET . 16659 2 68 66 GLY . 16659 2 69 67 MET . 16659 2 70 68 THR . 16659 2 71 69 SEP . 16659 2 72 70 PRO . 16659 2 73 71 PHE . 16659 2 74 72 ASN . 16659 2 75 73 GLY . 16659 2 76 74 LEU . 16659 2 77 75 THR . 16659 2 78 76 SEP . 16659 2 79 77 PRO . 16659 2 80 78 GLN . 16659 2 81 79 ARG . 16659 2 82 80 SEP . 16659 2 83 81 PRO . 16659 2 84 82 PHE . 16659 2 85 83 PRO . 16659 2 86 84 LYS . 16659 2 87 85 SER . 16659 2 88 86 SER . 16659 2 89 87 VAL . 16659 2 90 88 LYS . 16659 2 91 89 ARG . 16659 2 92 90 THR . 16659 2 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 . X 1 1 16659 2 . SER 2 2 16659 2 . MET 3 3 16659 2 . THR 4 4 16659 2 . PRO 5 5 16659 2 . SER 6 6 16659 2 . TPO 7 7 16659 2 . PRO 8 8 16659 2 . PRO 9 9 16659 2 . ARG 10 10 16659 2 . SER 11 11 16659 2 . ARG 12 12 16659 2 . GLY 13 13 16659 2 . THR 14 14 16659 2 . ARG 15 15 16659 2 . TYR 16 16 16659 2 . LEU 17 17 16659 2 . ALA 18 18 16659 2 . GLN 19 19 16659 2 . PRO 20 20 16659 2 . SER 21 21 16659 2 . GLY 22 22 16659 2 . ASN 23 23 16659 2 . THR 24 24 16659 2 . SER 25 25 16659 2 . SER 26 26 16659 2 . SER 27 27 16659 2 . ALA 28 28 16659 2 . LEU 29 29 16659 2 . MET 30 30 16659 2 . GLN 31 31 16659 2 . GLY 32 32 16659 2 . GLN 33 33 16659 2 . LYS 34 34 16659 2 . TPO 35 35 16659 2 . PRO 36 36 16659 2 . GLN 37 37 16659 2 . LYS 38 38 16659 2 . PRO 39 39 16659 2 . SER 40 40 16659 2 . GLN 41 41 16659 2 . ASN 42 42 16659 2 . LEU 43 43 16659 2 . VAL 44 44 16659 2 . PRO 45 45 16659 2 . VAL 46 46 16659 2 . TPO 47 47 16659 2 . PRO 48 48 16659 2 . SER 49 49 16659 2 . THR 50 50 16659 2 . THR 51 51 16659 2 . LYS 52 52 16659 2 . SER 53 53 16659 2 . PHE 54 54 16659 2 . LYS 55 55 16659 2 . ASN 56 56 16659 2 . ALA 57 57 16659 2 . PRO 58 58 16659 2 . LEU 59 59 16659 2 . LEU 60 60 16659 2 . ALA 61 61 16659 2 . PRO 62 62 16659 2 . PRO 63 63 16659 2 . ASN 64 64 16659 2 . SER 65 65 16659 2 . ASN 66 66 16659 2 . MET 67 67 16659 2 . GLY 68 68 16659 2 . MET 69 69 16659 2 . THR 70 70 16659 2 . SEP 71 71 16659 2 . PRO 72 72 16659 2 . PHE 73 73 16659 2 . ASN 74 74 16659 2 . GLY 75 75 16659 2 . LEU 76 76 16659 2 . THR 77 77 16659 2 . SEP 78 78 16659 2 . PRO 79 79 16659 2 . GLN 80 80 16659 2 . ARG 81 81 16659 2 . SEP 82 82 16659 2 . PRO 83 83 16659 2 . PHE 84 84 16659 2 . PRO 85 85 16659 2 . LYS 86 86 16659 2 . SER 87 87 16659 2 . SER 88 88 16659 2 . VAL 89 89 16659 2 . LYS 90 90 16659 2 . ARG 91 91 16659 2 . THR 92 92 16659 2 stop_ save_ save_pSic1_N21X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_N21X _Entity.Entry_ID 16659 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name pSic1_N21X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGXTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 3 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation N21X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 3 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 3 'regulation of cell-cycle progression' 16659 3 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 3 2 0 SER . 16659 3 3 1 MET . 16659 3 4 2 THR . 16659 3 5 3 PRO . 16659 3 6 4 SER . 16659 3 7 5 TPO . 16659 3 8 6 PRO . 16659 3 9 7 PRO . 16659 3 10 8 ARG . 16659 3 11 9 SER . 16659 3 12 10 ARG . 16659 3 13 11 GLY . 16659 3 14 12 THR . 16659 3 15 13 ARG . 16659 3 16 14 TYR . 16659 3 17 15 LEU . 16659 3 18 16 ALA . 16659 3 19 17 GLN . 16659 3 20 18 PRO . 16659 3 21 19 SER . 16659 3 22 20 GLY . 16659 3 23 21 X . 16659 3 24 22 THR . 16659 3 25 23 SER . 16659 3 26 24 SER . 16659 3 27 25 SER . 16659 3 28 26 ALA . 16659 3 29 27 LEU . 16659 3 30 28 MET . 16659 3 31 29 GLN . 16659 3 32 30 GLY . 16659 3 33 31 GLN . 16659 3 34 32 LYS . 16659 3 35 33 TPO . 16659 3 36 34 PRO . 16659 3 37 35 GLN . 16659 3 38 36 LYS . 16659 3 39 37 PRO . 16659 3 40 38 SER . 16659 3 41 39 GLN . 16659 3 42 40 ASN . 16659 3 43 41 LEU . 16659 3 44 42 VAL . 16659 3 45 43 PRO . 16659 3 46 44 VAL . 16659 3 47 45 TPO . 16659 3 48 46 PRO . 16659 3 49 47 SER . 16659 3 50 48 THR . 16659 3 51 49 THR . 16659 3 52 50 LYS . 16659 3 53 51 SER . 16659 3 54 52 PHE . 16659 3 55 53 LYS . 16659 3 56 54 ASN . 16659 3 57 55 ALA . 16659 3 58 56 PRO . 16659 3 59 57 LEU . 16659 3 60 58 LEU . 16659 3 61 59 ALA . 16659 3 62 60 PRO . 16659 3 63 61 PRO . 16659 3 64 62 ASN . 16659 3 65 63 SER . 16659 3 66 64 ASN . 16659 3 67 65 MET . 16659 3 68 66 GLY . 16659 3 69 67 MET . 16659 3 70 68 THR . 16659 3 71 69 SEP . 16659 3 72 70 PRO . 16659 3 73 71 PHE . 16659 3 74 72 ASN . 16659 3 75 73 GLY . 16659 3 76 74 LEU . 16659 3 77 75 THR . 16659 3 78 76 SEP . 16659 3 79 77 PRO . 16659 3 80 78 GLN . 16659 3 81 79 ARG . 16659 3 82 80 SEP . 16659 3 83 81 PRO . 16659 3 84 82 PHE . 16659 3 85 83 PRO . 16659 3 86 84 LYS . 16659 3 87 85 SER . 16659 3 88 86 SER . 16659 3 89 87 VAL . 16659 3 90 88 LYS . 16659 3 91 89 ARG . 16659 3 92 90 THR . 16659 3 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 16659 3 . SER 2 2 16659 3 . MET 3 3 16659 3 . THR 4 4 16659 3 . PRO 5 5 16659 3 . SER 6 6 16659 3 . TPO 7 7 16659 3 . PRO 8 8 16659 3 . PRO 9 9 16659 3 . ARG 10 10 16659 3 . SER 11 11 16659 3 . ARG 12 12 16659 3 . GLY 13 13 16659 3 . THR 14 14 16659 3 . ARG 15 15 16659 3 . TYR 16 16 16659 3 . LEU 17 17 16659 3 . ALA 18 18 16659 3 . GLN 19 19 16659 3 . PRO 20 20 16659 3 . SER 21 21 16659 3 . GLY 22 22 16659 3 . X 23 23 16659 3 . THR 24 24 16659 3 . SER 25 25 16659 3 . SER 26 26 16659 3 . SER 27 27 16659 3 . ALA 28 28 16659 3 . LEU 29 29 16659 3 . MET 30 30 16659 3 . GLN 31 31 16659 3 . GLY 32 32 16659 3 . GLN 33 33 16659 3 . LYS 34 34 16659 3 . TPO 35 35 16659 3 . PRO 36 36 16659 3 . GLN 37 37 16659 3 . LYS 38 38 16659 3 . PRO 39 39 16659 3 . SER 40 40 16659 3 . GLN 41 41 16659 3 . ASN 42 42 16659 3 . LEU 43 43 16659 3 . VAL 44 44 16659 3 . PRO 45 45 16659 3 . VAL 46 46 16659 3 . TPO 47 47 16659 3 . PRO 48 48 16659 3 . SER 49 49 16659 3 . THR 50 50 16659 3 . THR 51 51 16659 3 . LYS 52 52 16659 3 . SER 53 53 16659 3 . PHE 54 54 16659 3 . LYS 55 55 16659 3 . ASN 56 56 16659 3 . ALA 57 57 16659 3 . PRO 58 58 16659 3 . LEU 59 59 16659 3 . LEU 60 60 16659 3 . ALA 61 61 16659 3 . PRO 62 62 16659 3 . PRO 63 63 16659 3 . ASN 64 64 16659 3 . SER 65 65 16659 3 . ASN 66 66 16659 3 . MET 67 67 16659 3 . GLY 68 68 16659 3 . MET 69 69 16659 3 . THR 70 70 16659 3 . SEP 71 71 16659 3 . PRO 72 72 16659 3 . PHE 73 73 16659 3 . ASN 74 74 16659 3 . GLY 75 75 16659 3 . LEU 76 76 16659 3 . THR 77 77 16659 3 . SEP 78 78 16659 3 . PRO 79 79 16659 3 . GLN 80 80 16659 3 . ARG 81 81 16659 3 . SEP 82 82 16659 3 . PRO 83 83 16659 3 . PHE 84 84 16659 3 . PRO 85 85 16659 3 . LYS 86 86 16659 3 . SER 87 87 16659 3 . SER 88 88 16659 3 . VAL 89 89 16659 3 . LYS 90 90 16659 3 . ARG 91 91 16659 3 . THR 92 92 16659 3 stop_ save_ save_pSic1_S38X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_S38X _Entity.Entry_ID 16659 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name pSic1_S38X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPX QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 4 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation S38X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 4 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 4 'regulation of cell-cycle progression' 16659 4 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 4 2 0 SER . 16659 4 3 1 MET . 16659 4 4 2 THR . 16659 4 5 3 PRO . 16659 4 6 4 SER . 16659 4 7 5 TPO . 16659 4 8 6 PRO . 16659 4 9 7 PRO . 16659 4 10 8 ARG . 16659 4 11 9 SER . 16659 4 12 10 ARG . 16659 4 13 11 GLY . 16659 4 14 12 THR . 16659 4 15 13 ARG . 16659 4 16 14 TYR . 16659 4 17 15 LEU . 16659 4 18 16 ALA . 16659 4 19 17 GLN . 16659 4 20 18 PRO . 16659 4 21 19 SER . 16659 4 22 20 GLY . 16659 4 23 21 ASN . 16659 4 24 22 THR . 16659 4 25 23 SER . 16659 4 26 24 SER . 16659 4 27 25 SER . 16659 4 28 26 ALA . 16659 4 29 27 LEU . 16659 4 30 28 MET . 16659 4 31 29 GLN . 16659 4 32 30 GLY . 16659 4 33 31 GLN . 16659 4 34 32 LYS . 16659 4 35 33 TPO . 16659 4 36 34 PRO . 16659 4 37 35 GLN . 16659 4 38 36 LYS . 16659 4 39 37 PRO . 16659 4 40 38 X . 16659 4 41 39 GLN . 16659 4 42 40 ASN . 16659 4 43 41 LEU . 16659 4 44 42 VAL . 16659 4 45 43 PRO . 16659 4 46 44 VAL . 16659 4 47 45 TPO . 16659 4 48 46 PRO . 16659 4 49 47 SER . 16659 4 50 48 THR . 16659 4 51 49 THR . 16659 4 52 50 LYS . 16659 4 53 51 SER . 16659 4 54 52 PHE . 16659 4 55 53 LYS . 16659 4 56 54 ASN . 16659 4 57 55 ALA . 16659 4 58 56 PRO . 16659 4 59 57 LEU . 16659 4 60 58 LEU . 16659 4 61 59 ALA . 16659 4 62 60 PRO . 16659 4 63 61 PRO . 16659 4 64 62 ASN . 16659 4 65 63 SER . 16659 4 66 64 ASN . 16659 4 67 65 MET . 16659 4 68 66 GLY . 16659 4 69 67 MET . 16659 4 70 68 THR . 16659 4 71 69 SEP . 16659 4 72 70 PRO . 16659 4 73 71 PHE . 16659 4 74 72 ASN . 16659 4 75 73 GLY . 16659 4 76 74 LEU . 16659 4 77 75 THR . 16659 4 78 76 SEP . 16659 4 79 77 PRO . 16659 4 80 78 GLN . 16659 4 81 79 ARG . 16659 4 82 80 SEP . 16659 4 83 81 PRO . 16659 4 84 82 PHE . 16659 4 85 83 PRO . 16659 4 86 84 LYS . 16659 4 87 85 SER . 16659 4 88 86 SER . 16659 4 89 87 VAL . 16659 4 90 88 LYS . 16659 4 91 89 ARG . 16659 4 92 90 THR . 16659 4 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 16659 4 . SER 2 2 16659 4 . MET 3 3 16659 4 . THR 4 4 16659 4 . PRO 5 5 16659 4 . SER 6 6 16659 4 . TPO 7 7 16659 4 . PRO 8 8 16659 4 . PRO 9 9 16659 4 . ARG 10 10 16659 4 . SER 11 11 16659 4 . ARG 12 12 16659 4 . GLY 13 13 16659 4 . THR 14 14 16659 4 . ARG 15 15 16659 4 . TYR 16 16 16659 4 . LEU 17 17 16659 4 . ALA 18 18 16659 4 . GLN 19 19 16659 4 . PRO 20 20 16659 4 . SER 21 21 16659 4 . GLY 22 22 16659 4 . ASN 23 23 16659 4 . THR 24 24 16659 4 . SER 25 25 16659 4 . SER 26 26 16659 4 . SER 27 27 16659 4 . ALA 28 28 16659 4 . LEU 29 29 16659 4 . MET 30 30 16659 4 . GLN 31 31 16659 4 . GLY 32 32 16659 4 . GLN 33 33 16659 4 . LYS 34 34 16659 4 . TPO 35 35 16659 4 . PRO 36 36 16659 4 . GLN 37 37 16659 4 . LYS 38 38 16659 4 . PRO 39 39 16659 4 . X 40 40 16659 4 . GLN 41 41 16659 4 . ASN 42 42 16659 4 . LEU 43 43 16659 4 . VAL 44 44 16659 4 . PRO 45 45 16659 4 . VAL 46 46 16659 4 . TPO 47 47 16659 4 . PRO 48 48 16659 4 . SER 49 49 16659 4 . THR 50 50 16659 4 . THR 51 51 16659 4 . LYS 52 52 16659 4 . SER 53 53 16659 4 . PHE 54 54 16659 4 . LYS 55 55 16659 4 . ASN 56 56 16659 4 . ALA 57 57 16659 4 . PRO 58 58 16659 4 . LEU 59 59 16659 4 . LEU 60 60 16659 4 . ALA 61 61 16659 4 . PRO 62 62 16659 4 . PRO 63 63 16659 4 . ASN 64 64 16659 4 . SER 65 65 16659 4 . ASN 66 66 16659 4 . MET 67 67 16659 4 . GLY 68 68 16659 4 . MET 69 69 16659 4 . THR 70 70 16659 4 . SEP 71 71 16659 4 . PRO 72 72 16659 4 . PHE 73 73 16659 4 . ASN 74 74 16659 4 . GLY 75 75 16659 4 . LEU 76 76 16659 4 . THR 77 77 16659 4 . SEP 78 78 16659 4 . PRO 79 79 16659 4 . GLN 80 80 16659 4 . ARG 81 81 16659 4 . SEP 82 82 16659 4 . PRO 83 83 16659 4 . PHE 84 84 16659 4 . PRO 85 85 16659 4 . LYS 86 86 16659 4 . SER 87 87 16659 4 . SER 88 88 16659 4 . VAL 89 89 16659 4 . LYS 90 90 16659 4 . ARG 91 91 16659 4 . THR 92 92 16659 4 stop_ save_ save_pSic1_N64X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_N64X _Entity.Entry_ID 16659 _Entity.ID 5 _Entity.BMRB_code . _Entity.Name pSic1_N64X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSXMGMTXPFNGLTXPQ RXPFPKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 5 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation N64X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 5 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 5 'regulation of cell-cycle progression' 16659 5 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 5 2 0 SER . 16659 5 3 1 MET . 16659 5 4 2 THR . 16659 5 5 3 PRO . 16659 5 6 4 SER . 16659 5 7 5 TPO . 16659 5 8 6 PRO . 16659 5 9 7 PRO . 16659 5 10 8 ARG . 16659 5 11 9 SER . 16659 5 12 10 ARG . 16659 5 13 11 GLY . 16659 5 14 12 THR . 16659 5 15 13 ARG . 16659 5 16 14 TYR . 16659 5 17 15 LEU . 16659 5 18 16 ALA . 16659 5 19 17 GLN . 16659 5 20 18 PRO . 16659 5 21 19 SER . 16659 5 22 20 GLY . 16659 5 23 21 ASN . 16659 5 24 22 THR . 16659 5 25 23 SER . 16659 5 26 24 SER . 16659 5 27 25 SER . 16659 5 28 26 ALA . 16659 5 29 27 LEU . 16659 5 30 28 MET . 16659 5 31 29 GLN . 16659 5 32 30 GLY . 16659 5 33 31 GLN . 16659 5 34 32 LYS . 16659 5 35 33 TPO . 16659 5 36 34 PRO . 16659 5 37 35 GLN . 16659 5 38 36 LYS . 16659 5 39 37 PRO . 16659 5 40 38 SER . 16659 5 41 39 GLN . 16659 5 42 40 ASN . 16659 5 43 41 LEU . 16659 5 44 42 VAL . 16659 5 45 43 PRO . 16659 5 46 44 VAL . 16659 5 47 45 TPO . 16659 5 48 46 PRO . 16659 5 49 47 SER . 16659 5 50 48 THR . 16659 5 51 49 THR . 16659 5 52 50 LYS . 16659 5 53 51 SER . 16659 5 54 52 PHE . 16659 5 55 53 LYS . 16659 5 56 54 ASN . 16659 5 57 55 ALA . 16659 5 58 56 PRO . 16659 5 59 57 LEU . 16659 5 60 58 LEU . 16659 5 61 59 ALA . 16659 5 62 60 PRO . 16659 5 63 61 PRO . 16659 5 64 62 ASN . 16659 5 65 63 SER . 16659 5 66 64 X . 16659 5 67 65 MET . 16659 5 68 66 GLY . 16659 5 69 67 MET . 16659 5 70 68 THR . 16659 5 71 69 SEP . 16659 5 72 70 PRO . 16659 5 73 71 PHE . 16659 5 74 72 ASN . 16659 5 75 73 GLY . 16659 5 76 74 LEU . 16659 5 77 75 THR . 16659 5 78 76 SEP . 16659 5 79 77 PRO . 16659 5 80 78 GLN . 16659 5 81 79 ARG . 16659 5 82 80 SEP . 16659 5 83 81 PRO . 16659 5 84 82 PHE . 16659 5 85 83 PRO . 16659 5 86 84 LYS . 16659 5 87 85 SER . 16659 5 88 86 SER . 16659 5 89 87 VAL . 16659 5 90 88 LYS . 16659 5 91 89 ARG . 16659 5 92 90 THR . 16659 5 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 16659 5 . SER 2 2 16659 5 . MET 3 3 16659 5 . THR 4 4 16659 5 . PRO 5 5 16659 5 . SER 6 6 16659 5 . TPO 7 7 16659 5 . PRO 8 8 16659 5 . PRO 9 9 16659 5 . ARG 10 10 16659 5 . SER 11 11 16659 5 . ARG 12 12 16659 5 . GLY 13 13 16659 5 . THR 14 14 16659 5 . ARG 15 15 16659 5 . TYR 16 16 16659 5 . LEU 17 17 16659 5 . ALA 18 18 16659 5 . GLN 19 19 16659 5 . PRO 20 20 16659 5 . SER 21 21 16659 5 . GLY 22 22 16659 5 . ASN 23 23 16659 5 . THR 24 24 16659 5 . SER 25 25 16659 5 . SER 26 26 16659 5 . SER 27 27 16659 5 . ALA 28 28 16659 5 . LEU 29 29 16659 5 . MET 30 30 16659 5 . GLN 31 31 16659 5 . GLY 32 32 16659 5 . GLN 33 33 16659 5 . LYS 34 34 16659 5 . TPO 35 35 16659 5 . PRO 36 36 16659 5 . GLN 37 37 16659 5 . LYS 38 38 16659 5 . PRO 39 39 16659 5 . SER 40 40 16659 5 . GLN 41 41 16659 5 . ASN 42 42 16659 5 . LEU 43 43 16659 5 . VAL 44 44 16659 5 . PRO 45 45 16659 5 . VAL 46 46 16659 5 . TPO 47 47 16659 5 . PRO 48 48 16659 5 . SER 49 49 16659 5 . THR 50 50 16659 5 . THR 51 51 16659 5 . LYS 52 52 16659 5 . SER 53 53 16659 5 . PHE 54 54 16659 5 . LYS 55 55 16659 5 . ASN 56 56 16659 5 . ALA 57 57 16659 5 . PRO 58 58 16659 5 . LEU 59 59 16659 5 . LEU 60 60 16659 5 . ALA 61 61 16659 5 . PRO 62 62 16659 5 . PRO 63 63 16659 5 . ASN 64 64 16659 5 . SER 65 65 16659 5 . X 66 66 16659 5 . MET 67 67 16659 5 . GLY 68 68 16659 5 . MET 69 69 16659 5 . THR 70 70 16659 5 . SEP 71 71 16659 5 . PRO 72 72 16659 5 . PHE 73 73 16659 5 . ASN 74 74 16659 5 . GLY 75 75 16659 5 . LEU 76 76 16659 5 . THR 77 77 16659 5 . SEP 78 78 16659 5 . PRO 79 79 16659 5 . GLN 80 80 16659 5 . ARG 81 81 16659 5 . SEP 82 82 16659 5 . PRO 83 83 16659 5 . PHE 84 84 16659 5 . PRO 85 85 16659 5 . LYS 86 86 16659 5 . SER 87 87 16659 5 . SER 88 88 16659 5 . VAL 89 89 16659 5 . LYS 90 90 16659 5 . ARG 91 91 16659 5 . THR 92 92 16659 5 stop_ save_ save_pSic1_P83X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_P83X _Entity.Entry_ID 16659 _Entity.ID 6 _Entity.BMRB_code . _Entity.Name pSic1_P83X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFXKSSVKRT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 6 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation P83X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 6 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 6 'regulation of cell-cycle progression' 16659 6 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 6 2 0 SER . 16659 6 3 1 MET . 16659 6 4 2 THR . 16659 6 5 3 PRO . 16659 6 6 4 SER . 16659 6 7 5 TPO . 16659 6 8 6 PRO . 16659 6 9 7 PRO . 16659 6 10 8 ARG . 16659 6 11 9 SER . 16659 6 12 10 ARG . 16659 6 13 11 GLY . 16659 6 14 12 THR . 16659 6 15 13 ARG . 16659 6 16 14 TYR . 16659 6 17 15 LEU . 16659 6 18 16 ALA . 16659 6 19 17 GLN . 16659 6 20 18 PRO . 16659 6 21 19 SER . 16659 6 22 20 GLY . 16659 6 23 21 ASN . 16659 6 24 22 THR . 16659 6 25 23 SER . 16659 6 26 24 SER . 16659 6 27 25 SER . 16659 6 28 26 ALA . 16659 6 29 27 LEU . 16659 6 30 28 MET . 16659 6 31 29 GLN . 16659 6 32 30 GLY . 16659 6 33 31 GLN . 16659 6 34 32 LYS . 16659 6 35 33 TPO . 16659 6 36 34 PRO . 16659 6 37 35 GLN . 16659 6 38 36 LYS . 16659 6 39 37 PRO . 16659 6 40 38 SER . 16659 6 41 39 GLN . 16659 6 42 40 ASN . 16659 6 43 41 LEU . 16659 6 44 42 VAL . 16659 6 45 43 PRO . 16659 6 46 44 VAL . 16659 6 47 45 TPO . 16659 6 48 46 PRO . 16659 6 49 47 SER . 16659 6 50 48 THR . 16659 6 51 49 THR . 16659 6 52 50 LYS . 16659 6 53 51 SER . 16659 6 54 52 PHE . 16659 6 55 53 LYS . 16659 6 56 54 ASN . 16659 6 57 55 ALA . 16659 6 58 56 PRO . 16659 6 59 57 LEU . 16659 6 60 58 LEU . 16659 6 61 59 ALA . 16659 6 62 60 PRO . 16659 6 63 61 PRO . 16659 6 64 62 ASN . 16659 6 65 63 SER . 16659 6 66 64 ASN . 16659 6 67 65 MET . 16659 6 68 66 GLY . 16659 6 69 67 MET . 16659 6 70 68 THR . 16659 6 71 69 SEP . 16659 6 72 70 PRO . 16659 6 73 71 PHE . 16659 6 74 72 ASN . 16659 6 75 73 GLY . 16659 6 76 74 LEU . 16659 6 77 75 THR . 16659 6 78 76 SEP . 16659 6 79 77 PRO . 16659 6 80 78 GLN . 16659 6 81 79 ARG . 16659 6 82 80 SEP . 16659 6 83 81 PRO . 16659 6 84 82 PHE . 16659 6 85 83 X . 16659 6 86 84 LYS . 16659 6 87 85 SER . 16659 6 88 86 SER . 16659 6 89 87 VAL . 16659 6 90 88 LYS . 16659 6 91 89 ARG . 16659 6 92 90 THR . 16659 6 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 16659 6 . SER 2 2 16659 6 . MET 3 3 16659 6 . THR 4 4 16659 6 . PRO 5 5 16659 6 . SER 6 6 16659 6 . TPO 7 7 16659 6 . PRO 8 8 16659 6 . PRO 9 9 16659 6 . ARG 10 10 16659 6 . SER 11 11 16659 6 . ARG 12 12 16659 6 . GLY 13 13 16659 6 . THR 14 14 16659 6 . ARG 15 15 16659 6 . TYR 16 16 16659 6 . LEU 17 17 16659 6 . ALA 18 18 16659 6 . GLN 19 19 16659 6 . PRO 20 20 16659 6 . SER 21 21 16659 6 . GLY 22 22 16659 6 . ASN 23 23 16659 6 . THR 24 24 16659 6 . SER 25 25 16659 6 . SER 26 26 16659 6 . SER 27 27 16659 6 . ALA 28 28 16659 6 . LEU 29 29 16659 6 . MET 30 30 16659 6 . GLN 31 31 16659 6 . GLY 32 32 16659 6 . GLN 33 33 16659 6 . LYS 34 34 16659 6 . TPO 35 35 16659 6 . PRO 36 36 16659 6 . GLN 37 37 16659 6 . LYS 38 38 16659 6 . PRO 39 39 16659 6 . SER 40 40 16659 6 . GLN 41 41 16659 6 . ASN 42 42 16659 6 . LEU 43 43 16659 6 . VAL 44 44 16659 6 . PRO 45 45 16659 6 . VAL 46 46 16659 6 . TPO 47 47 16659 6 . PRO 48 48 16659 6 . SER 49 49 16659 6 . THR 50 50 16659 6 . THR 51 51 16659 6 . LYS 52 52 16659 6 . SER 53 53 16659 6 . PHE 54 54 16659 6 . LYS 55 55 16659 6 . ASN 56 56 16659 6 . ALA 57 57 16659 6 . PRO 58 58 16659 6 . LEU 59 59 16659 6 . LEU 60 60 16659 6 . ALA 61 61 16659 6 . PRO 62 62 16659 6 . PRO 63 63 16659 6 . ASN 64 64 16659 6 . SER 65 65 16659 6 . ASN 66 66 16659 6 . MET 67 67 16659 6 . GLY 68 68 16659 6 . MET 69 69 16659 6 . THR 70 70 16659 6 . SEP 71 71 16659 6 . PRO 72 72 16659 6 . PHE 73 73 16659 6 . ASN 74 74 16659 6 . GLY 75 75 16659 6 . LEU 76 76 16659 6 . THR 77 77 16659 6 . SEP 78 78 16659 6 . PRO 79 79 16659 6 . GLN 80 80 16659 6 . ARG 81 81 16659 6 . SEP 82 82 16659 6 . PRO 83 83 16659 6 . PHE 84 84 16659 6 . X 85 85 16659 6 . LYS 86 86 16659 6 . SER 87 87 16659 6 . SER 88 88 16659 6 . VAL 89 89 16659 6 . LYS 90 90 16659 6 . ARG 91 91 16659 6 . THR 92 92 16659 6 stop_ save_ save_pSic1_T90X _Entity.Sf_category entity _Entity.Sf_framecode pSic1_T90X _Entity.Entry_ID 16659 _Entity.ID 7 _Entity.BMRB_code . _Entity.Name pSic1_T90X _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; -1, G 0, S 1, M ; _Entity.Polymer_author_seq_details ; The first two residues represent a non-native artifact from cleavage of an affinity tag and are therefore numbered -1 and 0. Residue M1 is the actual beginning of the native Sic1 sequence. The construct used represents the first 90 residues of Sic1, the so-called targeting region. Residues 5, 33 and 45 are phosphoThr, 69,76 and 80 phosphoSer. ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 7 _Entity.Fragment 'Sic1 N-terminal targeting region' _Entity.Mutation T90X _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cyclin-dependent kinase inhibitor' 16659 7 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 16659 7 'regulation of cell-cycle progression' 16659 7 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 16659 7 2 0 SER . 16659 7 3 1 MET . 16659 7 4 2 THR . 16659 7 5 3 PRO . 16659 7 6 4 SER . 16659 7 7 5 TPO . 16659 7 8 6 PRO . 16659 7 9 7 PRO . 16659 7 10 8 ARG . 16659 7 11 9 SER . 16659 7 12 10 ARG . 16659 7 13 11 GLY . 16659 7 14 12 THR . 16659 7 15 13 ARG . 16659 7 16 14 TYR . 16659 7 17 15 LEU . 16659 7 18 16 ALA . 16659 7 19 17 GLN . 16659 7 20 18 PRO . 16659 7 21 19 SER . 16659 7 22 20 GLY . 16659 7 23 21 ASN . 16659 7 24 22 THR . 16659 7 25 23 SER . 16659 7 26 24 SER . 16659 7 27 25 SER . 16659 7 28 26 ALA . 16659 7 29 27 LEU . 16659 7 30 28 MET . 16659 7 31 29 GLN . 16659 7 32 30 GLY . 16659 7 33 31 GLN . 16659 7 34 32 LYS . 16659 7 35 33 TPO . 16659 7 36 34 PRO . 16659 7 37 35 GLN . 16659 7 38 36 LYS . 16659 7 39 37 PRO . 16659 7 40 38 SER . 16659 7 41 39 GLN . 16659 7 42 40 ASN . 16659 7 43 41 LEU . 16659 7 44 42 VAL . 16659 7 45 43 PRO . 16659 7 46 44 VAL . 16659 7 47 45 TPO . 16659 7 48 46 PRO . 16659 7 49 47 SER . 16659 7 50 48 THR . 16659 7 51 49 THR . 16659 7 52 50 LYS . 16659 7 53 51 SER . 16659 7 54 52 PHE . 16659 7 55 53 LYS . 16659 7 56 54 ASN . 16659 7 57 55 ALA . 16659 7 58 56 PRO . 16659 7 59 57 LEU . 16659 7 60 58 LEU . 16659 7 61 59 ALA . 16659 7 62 60 PRO . 16659 7 63 61 PRO . 16659 7 64 62 ASN . 16659 7 65 63 SER . 16659 7 66 64 ASN . 16659 7 67 65 MET . 16659 7 68 66 GLY . 16659 7 69 67 MET . 16659 7 70 68 THR . 16659 7 71 69 SEP . 16659 7 72 70 PRO . 16659 7 73 71 PHE . 16659 7 74 72 ASN . 16659 7 75 73 GLY . 16659 7 76 74 LEU . 16659 7 77 75 THR . 16659 7 78 76 SEP . 16659 7 79 77 PRO . 16659 7 80 78 GLN . 16659 7 81 79 ARG . 16659 7 82 80 SEP . 16659 7 83 81 PRO . 16659 7 84 82 PHE . 16659 7 85 83 PRO . 16659 7 86 84 LYS . 16659 7 87 85 SER . 16659 7 88 86 SER . 16659 7 89 87 VAL . 16659 7 90 88 LYS . 16659 7 91 89 ARG . 16659 7 92 90 X . 16659 7 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 16659 7 . SER 2 2 16659 7 . MET 3 3 16659 7 . THR 4 4 16659 7 . PRO 5 5 16659 7 . SER 6 6 16659 7 . TPO 7 7 16659 7 . PRO 8 8 16659 7 . PRO 9 9 16659 7 . ARG 10 10 16659 7 . SER 11 11 16659 7 . ARG 12 12 16659 7 . GLY 13 13 16659 7 . THR 14 14 16659 7 . ARG 15 15 16659 7 . TYR 16 16 16659 7 . LEU 17 17 16659 7 . ALA 18 18 16659 7 . GLN 19 19 16659 7 . PRO 20 20 16659 7 . SER 21 21 16659 7 . GLY 22 22 16659 7 . ASN 23 23 16659 7 . THR 24 24 16659 7 . SER 25 25 16659 7 . SER 26 26 16659 7 . SER 27 27 16659 7 . ALA 28 28 16659 7 . LEU 29 29 16659 7 . MET 30 30 16659 7 . GLN 31 31 16659 7 . GLY 32 32 16659 7 . GLN 33 33 16659 7 . LYS 34 34 16659 7 . TPO 35 35 16659 7 . PRO 36 36 16659 7 . GLN 37 37 16659 7 . LYS 38 38 16659 7 . PRO 39 39 16659 7 . SER 40 40 16659 7 . GLN 41 41 16659 7 . ASN 42 42 16659 7 . LEU 43 43 16659 7 . VAL 44 44 16659 7 . PRO 45 45 16659 7 . VAL 46 46 16659 7 . TPO 47 47 16659 7 . PRO 48 48 16659 7 . SER 49 49 16659 7 . THR 50 50 16659 7 . THR 51 51 16659 7 . LYS 52 52 16659 7 . SER 53 53 16659 7 . PHE 54 54 16659 7 . LYS 55 55 16659 7 . ASN 56 56 16659 7 . ALA 57 57 16659 7 . PRO 58 58 16659 7 . LEU 59 59 16659 7 . LEU 60 60 16659 7 . ALA 61 61 16659 7 . PRO 62 62 16659 7 . PRO 63 63 16659 7 . ASN 64 64 16659 7 . SER 65 65 16659 7 . ASN 66 66 16659 7 . MET 67 67 16659 7 . GLY 68 68 16659 7 . MET 69 69 16659 7 . THR 70 70 16659 7 . SEP 71 71 16659 7 . PRO 72 72 16659 7 . PHE 73 73 16659 7 . ASN 74 74 16659 7 . GLY 75 75 16659 7 . LEU 76 76 16659 7 . THR 77 77 16659 7 . SEP 78 78 16659 7 . PRO 79 79 16659 7 . GLN 80 80 16659 7 . ARG 81 81 16659 7 . SEP 82 82 16659 7 . PRO 83 83 16659 7 . PHE 84 84 16659 7 . PRO 85 85 16659 7 . LYS 86 86 16659 7 . SER 87 87 16659 7 . SER 88 88 16659 7 . VAL 89 89 16659 7 . LYS 90 90 16659 7 . ARG 91 91 16659 7 . X 92 92 16659 7 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 16659 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pSic1 . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 2 2 $pSic1_G-1X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 3 3 $pSic1_N21X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 4 4 $pSic1_S38X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 5 5 $pSic1_N64X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 6 6 $pSic1_P83X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 1 7 7 $pSic1_T90X . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . sic1 . . . . 16659 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 16659 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pSic1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 2 2 $pSic1_G-1X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 3 3 $pSic1_N21X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 4 4 $pSic1_S38X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 5 5 $pSic1_N64X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 6 6 $pSic1_P83X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 7 7 $pSic1_T90X . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) 'codon plus' . . . . . . . . . . . . . . pGEX . . . 'Sic1 is expressed as an N-terminal GST fusion protein. Two N-terminal residues (GS) remain as artifacts after cleavage of GST tag. Sic1 is phosphorylated with Cln2/Cdc28 to yield pSic1.' . . 16659 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 16659 _Chem_comp.ID TPO _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 14:12:09 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 16659 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16659 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 16659 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 16659 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 16659 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 16659 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 16659 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16659 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 16659 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 16659 TPO CA . CA . . C . . S 0 . . . . no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 16659 TPO CB . CB . . C . . R 0 . . . . no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 16659 TPO CG2 . CG2 . . C . . N 0 . . . . no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 16659 TPO OG1 . OG1 . . O . . N 0 . . . . no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 16659 TPO P . P . . P . . N 0 . . . . no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 16659 TPO O1P . O1P . . O . . N 0 . . . . no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 16659 TPO O2P . O2P . . O . . N 0 . . . . no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 16659 TPO O3P . O3P . . O . . N 0 . . . . no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 16659 TPO C . C . . C . . N 0 . . . . no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 16659 TPO O . O . . O . . N 0 . . . . no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 16659 TPO OXT . OXT . . O . . N 0 . . . . no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 16659 TPO H . H . . H . . N 0 . . . . no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 16659 TPO H2 . H2 . . H . . N 0 . . . . no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 16659 TPO HA . HA . . H . . N 0 . . . . no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 16659 TPO HB . HB . . H . . N 0 . . . . no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 16659 TPO HG21 . HG21 . . H . . N 0 . . . . no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 16659 TPO HG22 . HG22 . . H . . N 0 . . . . no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 16659 TPO HG23 . HG23 . . H . . N 0 . . . . no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 16659 TPO HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 16659 TPO HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 16659 TPO HXT . HXT . . H . . N 0 . . . . no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 16659 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 16659 TPO 2 . SING N H no N 2 . 16659 TPO 3 . SING N H2 no N 3 . 16659 TPO 4 . SING CA CB no N 4 . 16659 TPO 5 . SING CA C no N 5 . 16659 TPO 6 . SING CA HA no N 6 . 16659 TPO 7 . SING CB CG2 no N 7 . 16659 TPO 8 . SING CB OG1 no N 8 . 16659 TPO 9 . SING CB HB no N 9 . 16659 TPO 10 . SING CG2 HG21 no N 10 . 16659 TPO 11 . SING CG2 HG22 no N 11 . 16659 TPO 12 . SING CG2 HG23 no N 12 . 16659 TPO 13 . SING OG1 P no N 13 . 16659 TPO 14 . DOUB P O1P no N 14 . 16659 TPO 15 . SING P O2P no N 15 . 16659 TPO 16 . SING P O3P no N 16 . 16659 TPO 17 . SING O2P HOP2 no N 17 . 16659 TPO 18 . SING O3P HOP3 no N 18 . 16659 TPO 19 . DOUB C O no N 19 . 16659 TPO 20 . SING C OXT no N 20 . 16659 TPO 21 . SING OXT HXT no N 21 . 16659 TPO stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 16659 _Chem_comp.ID SEP _Chem_comp.Provenance . _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 18 14:16:58 2011 ; _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 16659 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 16659 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16659 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 16659 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 16659 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 16659 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 16659 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 16659 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 16659 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 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 16659 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 16659 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 16659 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 16659 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 16659 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 16659 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 16659 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 16659 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 16659 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 16659 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 16659 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 16659 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 16659 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 16659 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 16659 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 16659 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 16659 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 16659 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 16659 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 . 16659 SEP 2 . SING N H no N 2 . 16659 SEP 3 . SING N H2 no N 3 . 16659 SEP 4 . SING CA CB no N 4 . 16659 SEP 5 . SING CA C no N 5 . 16659 SEP 6 . SING CA HA no N 6 . 16659 SEP 7 . SING CB OG no N 7 . 16659 SEP 8 . SING CB HB2 no N 8 . 16659 SEP 9 . SING CB HB3 no N 9 . 16659 SEP 10 . SING OG P no N 10 . 16659 SEP 11 . DOUB C O no N 11 . 16659 SEP 12 . SING C OXT no N 12 . 16659 SEP 13 . SING OXT HXT no N 13 . 16659 SEP 14 . DOUB P O1P no N 14 . 16659 SEP 15 . SING P O2P no N 15 . 16659 SEP 16 . SING P O3P no N 16 . 16659 SEP 17 . SING O2P HOP2 no N 17 . 16659 SEP 18 . SING O3P HOP3 no N 18 . 16659 SEP stop_ save_ save_chem_comp_X _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_X _Chem_comp.Entry_ID 16659 _Chem_comp.ID X _Chem_comp.Provenance . _Chem_comp.Name CYS-MTSL _Chem_comp.Type . _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _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 . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16659 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For assignment purposes' _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 pSic1 '[U-13C; U-15N]' . . 1 $pSic1 . . 0.5 . . mM . . . . 16659 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 1 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 1 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 1 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16659 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For relaxation experiments' _Sample.Aggregate_sample_number 2 _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 pSic1 [U-15N] . . 1 $pSic1 . . 0.5 . . mM . . . . 16659 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 2 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 2 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 2 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 2 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 16659 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For measurement of RDCs' _Sample.Aggregate_sample_number 3 _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 pSic1 [U-15N] . . 1 $pSic1 . . 0.5 . . mM . . . . 16659 3 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 3 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 3 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 3 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 3 7 PEG(C12E5)/hexanol 'natural abundance' . . . . . . 0.08 . . v/v . . . . 16659 3 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 3 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 16659 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_G-1X [U-15N] . . 2 $pSic1_G-1X . . 0.5 . . mM . . . . 16659 4 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 4 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 4 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 4 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 4 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 4 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 4 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 16659 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_N21X [U-15N] . . 3 $pSic1_N21X . . 0.5 . . mM . . . . 16659 5 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 5 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 5 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 5 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 5 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 5 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 5 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 16659 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_S38X [U-15N] . . 4 $pSic1_S38X . . 0.5 . . mM . . . . 16659 6 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 6 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 6 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 6 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 6 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 6 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 6 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 16659 _Sample.ID 7 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_N64X [U-15N] . . 5 $pSic1_N64X . . 0.5 . . mM . . . . 16659 7 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 7 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 7 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 7 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 7 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 7 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 7 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 16659 _Sample.ID 8 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_P83X [U-15N] . . 6 $pSic1_P83X . . 0.5 . . mM . . . . 16659 8 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 8 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 8 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 8 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 8 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 8 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 8 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 16659 _Sample.ID 9 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' _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 pSic1_T90X [U-15N] . . 7 $pSic1_T90X . . 0.5 . . mM . . . . 16659 9 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 16659 9 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 16659 9 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16659 9 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 16659 9 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 16659 9 7 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16659 9 8 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16659 9 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 16659 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The same conditions were used in all samples.' 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' 0.2 . M 16659 1 pH 7.0 . pH 16659 1 pressure 1 . atm 16659 1 temperature 278 . K 16659 1 stop_ save_ ############################ # Computer software used # ############################ save_ENSEMBLE _Software.Sf_category software _Software.Sf_framecode ENSEMBLE _Software.Entry_ID 16659 _Software.ID 1 _Software.Name ENSEMBLE _Software.Version . _Software.Details 'Program for generation of disordered protein ensembles restrained by experimental NMR and SAXS data' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Marsh, Choy, Forman-Kay' . . 16659 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'ensemble generation' 16659 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16659 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16659 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16659 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16659 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16659 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16659 3 stop_ save_ save_Fuda _Software.Sf_category software _Software.Sf_framecode Fuda _Software.Entry_ID 16659 _Software.ID 4 _Software.Name FuDA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kristensen and Hansen' . . 16659 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak integration' 16659 4 'RDC analysis' 16659 4 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 16659 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16659 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 16659 _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 Varian INOVA . 500 . . . 16659 1 2 spectrometer_2 Varian INOVA . 800 . . . 16659 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 16659 _Experiment_list.ID 1 _Experiment_list.Details ; The structural characterization was carried out using a combination of SAXS and NMR experimental data, including chemical shifts, R2 rates, paramagnetic relaxation data from six individually spin-labeled samples (positions -1, 21, 38, 64, 83, 90) and RDCs. ; 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 . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16659 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16659 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16659 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16659 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 6 'pseudo3D 15N T1' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 7 'pseudo3D 15N T1rho' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 8 'pseudo3D 1H-15N hetNOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 9 '2D 1H-15N IPAP' no . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 16659 1 10 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 11 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 12 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 13 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 14 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 1 15 'pseudo3D NH R2 for PRE' no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16659 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 16659 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16659 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16659 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16659 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 16659 _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' . . . 16659 1 2 '3D CBCA(CO)NH' . . . 16659 1 3 '3D HNCACB' . . . 16659 1 4 '3D C(CO)NH' . . . 16659 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $NMRView . . 16659 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.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 3 3 MET H H 1 8.527 0.03 . 1 . . . . 1 M H . 16659 1 2 . 1 1 3 3 MET CA C 13 54.970 0.4 . 1 . . . . 1 M CA . 16659 1 3 . 1 1 3 3 MET CB C 13 32.289 0.4 . 1 . . . . 1 M CB . 16659 1 4 . 1 1 3 3 MET N N 15 122.280 0.4 . 1 . . . . 1 M N . 16659 1 5 . 1 1 4 4 THR H H 1 8.145 0.03 . 1 . . . . 2 T HN . 16659 1 6 . 1 1 4 4 THR CA C 13 59.391 0.4 . 1 . . . . 2 T CA . 16659 1 7 . 1 1 4 4 THR CB C 13 69.167 0.4 . 1 . . . . 2 T CB . 16659 1 8 . 1 1 4 4 THR N N 15 118.662 0.4 . 1 . . . . 2 T N . 16659 1 9 . 1 1 5 5 PRO CA C 13 62.617 0.4 . 1 . . . . 3 P CA . 16659 1 10 . 1 1 5 5 PRO CB C 13 31.889 0.4 . 1 . . . . 3 P CB . 16659 1 11 . 1 1 6 6 SER H H 1 8.381 0.03 . 1 . . . . 4 S HN . 16659 1 12 . 1 1 6 6 SER CA C 13 58.046 0.4 . 1 . . . . 4 S CA . 16659 1 13 . 1 1 6 6 SER CB C 13 63.434 0.4 . 1 . . . . 4 S CB . 16659 1 14 . 1 1 6 6 SER N N 15 117.473 0.4 . 1 . . . . 4 S N . 16659 1 15 . 1 1 7 7 TPO H H 1 9.035 0.03 . 1 . . . . 5 T HN . 16659 1 16 . 1 1 7 7 TPO CA C 13 60.188 0.4 . 1 . . . . 5 T CA . 16659 1 17 . 1 1 7 7 TPO CB C 13 71.974 0.4 . 1 . . . . 5 T CB . 16659 1 18 . 1 1 7 7 TPO N N 15 122.754 0.4 . 1 . . . . 5 T N . 16659 1 19 . 1 1 9 9 PRO CA C 13 62.616 0.4 . 1 . . . . 7 P CA . 16659 1 20 . 1 1 9 9 PRO CB C 13 31.699 0.4 . 1 . . . . 7 P CB . 16659 1 21 . 1 1 10 10 ARG H H 1 8.418 0.03 . 1 . . . . 8 R HN . 16659 1 22 . 1 1 10 10 ARG CA C 13 55.679 0.4 . 1 . . . . 8 R CA . 16659 1 23 . 1 1 10 10 ARG CB C 13 30.365 0.4 . 1 . . . . 8 R CB . 16659 1 24 . 1 1 10 10 ARG N N 15 121.415 0.4 . 1 . . . . 8 R N . 16659 1 25 . 1 1 11 11 SER H H 1 8.269 0.03 . 1 . . . . 9 S HN . 16659 1 26 . 1 1 11 11 SER CA C 13 57.797 0.4 . 1 . . . . 9 S CA . 16659 1 27 . 1 1 11 11 SER CB C 13 63.286 0.4 . 1 . . . . 9 S CB . 16659 1 28 . 1 1 11 11 SER N N 15 116.950 0.4 . 1 . . . . 9 S N . 16659 1 29 . 1 1 12 12 ARG H H 1 8.383 0.03 . 1 . . . . 10 R HN . 16659 1 30 . 1 1 12 12 ARG CA C 13 55.269 0.4 . 1 . . . . 10 R CA . 16659 1 31 . 1 1 12 12 ARG CB C 13 31.975 0.4 . 1 . . . . 10 R CB . 16659 1 32 . 1 1 12 12 ARG N N 15 123.367 0.4 . 1 . . . . 10 R N . 16659 1 33 . 1 1 13 13 GLY H H 1 8.331 0.03 . 1 . . . . 11 G HN . 16659 1 34 . 1 1 13 13 GLY CA C 13 44.818 0.4 . 1 . . . . 11 G CA . 16659 1 35 . 1 1 13 13 GLY N N 15 109.622 0.4 . 1 . . . . 11 G N . 16659 1 36 . 1 1 14 14 THR H H 1 8.012 0.03 . 1 . . . . 12 T HN . 16659 1 37 . 1 1 14 14 THR CA C 13 61.796 0.4 . 1 . . . . 12 T CA . 16659 1 38 . 1 1 14 14 THR CB C 13 69.272 0.4 . 1 . . . . 12 T CB . 16659 1 39 . 1 1 14 14 THR N N 15 114.186 0.4 . 1 . . . . 12 T N . 16659 1 40 . 1 1 15 15 ARG H H 1 8.253 0.03 . 1 . . . . 13 R HN . 16659 1 41 . 1 1 15 15 ARG CA C 13 55.891 0.4 . 1 . . . . 13 R CA . 16659 1 42 . 1 1 15 15 ARG CB C 13 30.222 0.4 . 1 . . . . 13 R CB . 16659 1 43 . 1 1 15 15 ARG N N 15 123.589 0.4 . 1 . . . . 13 R N . 16659 1 44 . 1 1 16 16 TYR H H 1 8.096 0.03 . 1 . . . . 14 Y HN . 16659 1 45 . 1 1 16 16 TYR CA C 13 57.469 0.4 . 1 . . . . 14 Y CA . 16659 1 46 . 1 1 16 16 TYR CB C 13 38.295 0.4 . 1 . . . . 14 Y CB . 16659 1 47 . 1 1 16 16 TYR N N 15 121.608 0.4 . 1 . . . . 14 Y N . 16659 1 48 . 1 1 17 17 LEU H H 1 7.909 0.03 . 1 . . . . 15 L HN . 16659 1 49 . 1 1 17 17 LEU CA C 13 54.165 0.4 . 1 . . . . 15 L CA . 16659 1 50 . 1 1 17 17 LEU CB C 13 42.183 0.4 . 1 . . . . 15 L CB . 16659 1 51 . 1 1 17 17 LEU N N 15 124.969 0.4 . 1 . . . . 15 L N . 16659 1 52 . 1 1 18 18 ALA H H 1 8.069 0.03 . 1 . . . . 16 A HN . 16659 1 53 . 1 1 18 18 ALA CA C 13 51.845 0.4 . 1 . . . . 16 A CA . 16659 1 54 . 1 1 18 18 ALA CB C 13 18.763 0.4 . 1 . . . . 16 A CB . 16659 1 55 . 1 1 18 18 ALA N N 15 125.303 0.4 . 1 . . . . 16 A N . 16659 1 56 . 1 1 19 19 GLN H H 1 8.222 0.03 . 1 . . . . 17 Q HN . 16659 1 57 . 1 1 19 19 GLN CA C 13 53.051 0.4 . 1 . . . . 17 Q CA . 16659 1 58 . 1 1 19 19 GLN CB C 13 28.593 0.4 . 1 . . . . 17 Q CB . 16659 1 59 . 1 1 19 19 GLN N N 15 120.706 0.4 . 1 . . . . 17 Q N . 16659 1 60 . 1 1 20 20 PRO CA C 13 62.737 0.4 . 1 . . . . 18 P CA . 16659 1 61 . 1 1 20 20 PRO CB C 13 31.747 0.4 . 1 . . . . 18 P CB . 16659 1 62 . 1 1 21 21 SER H H 1 8.408 0.03 . 1 . . . . 19 S HN . 16659 1 63 . 1 1 21 21 SER CA C 13 58.039 0.4 . 1 . . . . 19 S CA . 16659 1 64 . 1 1 21 21 SER CB C 13 63.425 0.4 . 1 . . . . 19 S CB . 16659 1 65 . 1 1 21 21 SER N N 15 116.468 0.4 . 1 . . . . 19 S N . 16659 1 66 . 1 1 22 22 GLY H H 1 8.351 0.03 . 1 . . . . 20 G HN . 16659 1 67 . 1 1 22 22 GLY CA C 13 44.896 0.4 . 1 . . . . 20 G CA . 16659 1 68 . 1 1 22 22 GLY N N 15 110.736 0.4 . 1 . . . . 20 G N . 16659 1 69 . 1 1 23 23 ASN H H 1 8.271 0.03 . 1 . . . . 21 N HN . 16659 1 70 . 1 1 23 23 ASN CA C 13 52.802 0.4 . 1 . . . . 21 N CA . 16659 1 71 . 1 1 23 23 ASN CB C 13 38.499 0.4 . 1 . . . . 21 N CB . 16659 1 72 . 1 1 23 23 ASN N N 15 118.906 0.4 . 1 . . . . 21 N N . 16659 1 73 . 1 1 24 24 THR H H 1 8.161 0.03 . 1 . . . . 22 T HN . 16659 1 74 . 1 1 24 24 THR CA C 13 61.478 0.4 . 1 . . . . 22 T CA . 16659 1 75 . 1 1 24 24 THR CB C 13 69.214 0.4 . 1 . . . . 22 T CB . 16659 1 76 . 1 1 24 24 THR N N 15 114.587 0.4 . 1 . . . . 22 T N . 16659 1 77 . 1 1 25 25 SER H H 1 8.305 0.03 . 1 . . . . 23 S HN . 16659 1 78 . 1 1 25 25 SER CA C 13 58.213 0.4 . 1 . . . . 23 S CA . 16659 1 79 . 1 1 25 25 SER CB C 13 63.189 0.4 . 1 . . . . 23 S CB . 16659 1 80 . 1 1 25 25 SER N N 15 118.298 0.4 . 1 . . . . 23 S N . 16659 1 81 . 1 1 26 26 SER H H 1 8.333 0.03 . 1 . . . . 24 S HN . 16659 1 82 . 1 1 26 26 SER CA C 13 58.329 0.4 . 1 . . . . 24 S CA . 16659 1 83 . 1 1 26 26 SER CB C 13 63.157 0.4 . 1 . . . . 24 S CB . 16659 1 84 . 1 1 26 26 SER N N 15 118.059 0.4 . 1 . . . . 24 S N . 16659 1 85 . 1 1 27 27 SER H H 1 8.226 0.03 . 1 . . . . 25 S HN . 16659 1 86 . 1 1 27 27 SER CA C 13 58.329 0.4 . 1 . . . . 25 S CA . 16659 1 87 . 1 1 27 27 SER CB C 13 63.157 0.4 . 1 . . . . 25 S CB . 16659 1 88 . 1 1 27 27 SER N N 15 118.143 0.4 . 1 . . . . 25 S N . 16659 1 89 . 1 1 28 28 ALA H H 1 8.125 0.03 . 1 . . . . 26 A HN . 16659 1 90 . 1 1 28 28 ALA CA C 13 52.572 0.4 . 1 . . . . 26 A CA . 16659 1 91 . 1 1 28 28 ALA CB C 13 18.640 0.4 . 1 . . . . 26 A CB . 16659 1 92 . 1 1 28 28 ALA N N 15 125.822 0.4 . 1 . . . . 26 A N . 16659 1 93 . 1 1 29 29 LEU H H 1 7.934 0.03 . 1 . . . . 27 L HN . 16659 1 94 . 1 1 29 29 LEU CA C 13 54.959 0.4 . 1 . . . . 27 L CA . 16659 1 95 . 1 1 29 29 LEU CB C 13 41.759 0.4 . 1 . . . . 27 L CB . 16659 1 96 . 1 1 29 29 LEU N N 15 120.252 0.4 . 1 . . . . 27 L N . 16659 1 97 . 1 1 30 30 MET H H 1 8.090 0.03 . 1 . . . . 28 M HN . 16659 1 98 . 1 1 30 30 MET CA C 13 54.995 0.4 . 1 . . . . 28 M CA . 16659 1 99 . 1 1 30 30 MET CB C 13 32.208 0.4 . 1 . . . . 28 M CB . 16659 1 100 . 1 1 30 30 MET N N 15 120.520 0.4 . 1 . . . . 28 M N . 16659 1 101 . 1 1 31 31 GLN H H 1 8.227 0.03 . 1 . . . . 29 Q HN . 16659 1 102 . 1 1 31 31 GLN CA C 13 55.720 0.4 . 1 . . . . 29 Q CA . 16659 1 103 . 1 1 31 31 GLN CB C 13 28.976 0.4 . 1 . . . . 29 Q CB . 16659 1 104 . 1 1 31 31 GLN N N 15 121.384 0.4 . 1 . . . . 29 Q N . 16659 1 105 . 1 1 32 32 GLY H H 1 8.389 0.03 . 1 . . . . 30 G HN . 16659 1 106 . 1 1 32 32 GLY CA C 13 44.859 0.4 . 1 . . . . 30 G CA . 16659 1 107 . 1 1 32 32 GLY N N 15 110.453 0.4 . 1 . . . . 30 G N . 16659 1 108 . 1 1 33 33 GLN H H 1 8.096 0.03 . 1 . . . . 31 Q HN . 16659 1 109 . 1 1 33 33 GLN CA C 13 55.426 0.4 . 1 . . . . 31 Q CA . 16659 1 110 . 1 1 33 33 GLN CB C 13 29.358 0.4 . 1 . . . . 31 Q CB . 16659 1 111 . 1 1 33 33 GLN N N 15 119.769 0.4 . 1 . . . . 31 Q N . 16659 1 112 . 1 1 34 34 LYS H H 1 8.284 0.03 . 1 . . . . 32 K HN . 16659 1 113 . 1 1 34 34 LYS CA C 13 55.502 0.4 . 1 . . . . 32 K CA . 16659 1 114 . 1 1 34 34 LYS CB C 13 32.891 0.4 . 1 . . . . 32 K CB . 16659 1 115 . 1 1 34 34 LYS N N 15 123.661 0.4 . 1 . . . . 32 K N . 16659 1 116 . 1 1 35 35 TPO H H 1 9.384 0.03 . 1 . . . . 33 T HN . 16659 1 117 . 1 1 35 35 TPO CA C 13 60.881 0.4 . 1 . . . . 33 T CA . 16659 1 118 . 1 1 35 35 TPO CB C 13 71.752 0.4 . 1 . . . . 33 T CB . 16659 1 119 . 1 1 35 35 TPO N N 15 124.407 0.4 . 1 . . . . 33 T N . 16659 1 120 . 1 1 36 36 PRO CA C 13 62.714 0.4 . 1 . . . . 34 P CA . 16659 1 121 . 1 1 36 36 PRO CB C 13 31.868 0.4 . 1 . . . . 34 P CB . 16659 1 122 . 1 1 37 37 GLN H H 1 8.453 0.03 . 1 . . . . 35 Q HN . 16659 1 123 . 1 1 37 37 GLN CA C 13 55.103 0.4 . 1 . . . . 35 Q CA . 16659 1 124 . 1 1 37 37 GLN CB C 13 29.259 0.4 . 1 . . . . 35 Q CB . 16659 1 125 . 1 1 37 37 GLN N N 15 121.722 0.4 . 1 . . . . 35 Q N . 16659 1 126 . 1 1 38 38 LYS H H 1 8.434 0.03 . 1 . . . . 36 K HN . 16659 1 127 . 1 1 38 38 LYS CA C 13 53.918 0.4 . 1 . . . . 36 K CA . 16659 1 128 . 1 1 38 38 LYS CB C 13 31.942 0.4 . 1 . . . . 36 K CB . 16659 1 129 . 1 1 38 38 LYS N N 15 124.997 0.4 . 1 . . . . 36 K N . 16659 1 130 . 1 1 39 39 PRO CA C 13 62.593 0.4 . 1 . . . . 37 P CA . 16659 1 131 . 1 1 39 39 PRO CB C 13 31.781 0.4 . 1 . . . . 37 P CB . 16659 1 132 . 1 1 40 40 SER H H 1 8.384 0.03 . 1 . . . . 38 S HN . 16659 1 133 . 1 1 40 40 SER CA C 13 58.013 0.4 . 1 . . . . 38 S CA . 16659 1 134 . 1 1 40 40 SER CB C 13 63.212 0.4 . 1 . . . . 38 S CB . 16659 1 135 . 1 1 40 40 SER N N 15 116.450 0.4 . 1 . . . . 38 S N . 16659 1 136 . 1 1 41 41 GLN H H 1 8.365 0.03 . 1 . . . . 39 Q HN . 16659 1 137 . 1 1 41 41 GLN CA C 13 55.321 0.4 . 1 . . . . 39 Q CA . 16659 1 138 . 1 1 41 41 GLN CB C 13 29.288 0.4 . 1 . . . . 39 Q CB . 16659 1 139 . 1 1 41 41 GLN N N 15 122.162 0.4 . 1 . . . . 39 Q N . 16659 1 140 . 1 1 42 42 ASN H H 1 8.362 0.03 . 1 . . . . 40 N HN . 16659 1 141 . 1 1 42 42 ASN CA C 13 52.798 0.4 . 1 . . . . 40 N CA . 16659 1 142 . 1 1 42 42 ASN CB C 13 38.295 0.4 . 1 . . . . 40 N CB . 16659 1 143 . 1 1 42 42 ASN N N 15 119.844 0.4 . 1 . . . . 40 N N . 16659 1 144 . 1 1 43 43 LEU H H 1 8.168 0.03 . 1 . . . . 41 L HN . 16659 1 145 . 1 1 43 43 LEU CA C 13 54.651 0.4 . 1 . . . . 41 L CA . 16659 1 146 . 1 1 43 43 LEU CB C 13 41.803 0.4 . 1 . . . . 41 L CB . 16659 1 147 . 1 1 43 43 LEU N N 15 122.868 0.4 . 1 . . . . 41 L N . 16659 1 148 . 1 1 44 44 VAL H H 1 8.048 0.03 . 1 . . . . 42 V HN . 16659 1 149 . 1 1 44 44 VAL CA C 13 59.447 0.4 . 1 . . . . 42 V CA . 16659 1 150 . 1 1 44 44 VAL CB C 13 32.206 0.4 . 1 . . . . 42 V CB . 16659 1 151 . 1 1 44 44 VAL N N 15 123.492 0.4 . 1 . . . . 42 V N . 16659 1 152 . 1 1 45 45 PRO CA C 13 62.541 0.4 . 1 . . . . 43 P CA . 16659 1 153 . 1 1 45 45 PRO CB C 13 31.867 0.4 . 1 . . . . 43 P CB . 16659 1 154 . 1 1 46 46 VAL H H 1 8.158 0.03 . 1 . . . . 44 V HN . 16659 1 155 . 1 1 46 46 VAL CA C 13 61.403 0.4 . 1 . . . . 44 V CA . 16659 1 156 . 1 1 46 46 VAL CB C 13 32.673 0.4 . 1 . . . . 44 V CB . 16659 1 157 . 1 1 46 46 VAL N N 15 121.257 0.4 . 1 . . . . 44 V N . 16659 1 158 . 1 1 47 47 TPO H H 1 8.978 0.03 . 1 . . . . 45 T HN . 16659 1 159 . 1 1 47 47 TPO CA C 13 59.907 0.4 . 1 . . . . 45 T CA . 16659 1 160 . 1 1 47 47 TPO CB C 13 71.186 0.4 . 1 . . . . 45 T CB . 16659 1 161 . 1 1 47 47 TPO N N 15 124.126 0.4 . 1 . . . . 45 T N . 16659 1 162 . 1 1 48 48 PRO CA C 13 63.380 0.4 . 1 . . . . 46 P CA . 16659 1 163 . 1 1 48 48 PRO CB C 13 31.944 0.4 . 1 . . . . 46 P CB . 16659 1 164 . 1 1 49 49 SER H H 1 8.730 0.03 . 1 . . . . 47 S HN . 16659 1 165 . 1 1 49 49 SER CA C 13 59.076 0.4 . 1 . . . . 47 S CA . 16659 1 166 . 1 1 49 49 SER CB C 13 62.649 0.4 . 1 . . . . 47 S CB . 16659 1 167 . 1 1 49 49 SER N N 15 117.328 0.4 . 1 . . . . 47 S N . 16659 1 168 . 1 1 50 50 THR H H 1 8.076 0.03 . 1 . . . . 48 T HN . 16659 1 169 . 1 1 50 50 THR CA C 13 61.956 0.4 . 1 . . . . 48 T CA . 16659 1 170 . 1 1 50 50 THR CB C 13 69.069 0.4 . 1 . . . . 48 T CB . 16659 1 171 . 1 1 50 50 THR N N 15 115.713 0.4 . 1 . . . . 48 T N . 16659 1 172 . 1 1 51 51 THR H H 1 7.957 0.03 . 1 . . . . 49 T HN . 16659 1 173 . 1 1 51 51 THR CA C 13 61.971 0.4 . 1 . . . . 49 T CA . 16659 1 174 . 1 1 51 51 THR CB C 13 69.106 0.4 . 1 . . . . 49 T CB . 16659 1 175 . 1 1 51 51 THR N N 15 116.663 0.4 . 1 . . . . 49 T N . 16659 1 176 . 1 1 52 52 LYS H H 1 8.172 0.03 . 1 . . . . 50 K HN . 16659 1 177 . 1 1 52 52 LYS CA C 13 56.027 0.4 . 1 . . . . 50 K CA . 16659 1 178 . 1 1 52 52 LYS CB C 13 32.564 0.4 . 1 . . . . 50 K CB . 16659 1 179 . 1 1 52 52 LYS N N 15 124.007 0.4 . 1 . . . . 50 K N . 16659 1 180 . 1 1 53 53 SER H H 1 8.093 0.03 . 1 . . . . 51 S HN . 16659 1 181 . 1 1 53 53 SER CA C 13 57.838 0.4 . 1 . . . . 51 S CA . 16659 1 182 . 1 1 53 53 SER CB C 13 63.355 0.4 . 1 . . . . 51 S CB . 16659 1 183 . 1 1 53 53 SER N N 15 116.730 0.4 . 1 . . . . 51 S N . 16659 1 184 . 1 1 54 54 PHE H H 1 8.167 0.03 . 1 . . . . 52 F HN . 16659 1 185 . 1 1 54 54 PHE CA C 13 57.376 0.4 . 1 . . . . 52 F CA . 16659 1 186 . 1 1 54 54 PHE CB C 13 39.103 0.4 . 1 . . . . 52 F CB . 16659 1 187 . 1 1 54 54 PHE N N 15 122.572 0.4 . 1 . . . . 52 F N . 16659 1 188 . 1 1 55 55 LYS H H 1 8.081 0.03 . 1 . . . . 53 K HN . 16659 1 189 . 1 1 55 55 LYS CA C 13 55.870 0.4 . 1 . . . . 53 K CA . 16659 1 190 . 1 1 55 55 LYS CB C 13 32.748 0.4 . 1 . . . . 53 K CB . 16659 1 191 . 1 1 55 55 LYS N N 15 122.908 0.4 . 1 . . . . 53 K N . 16659 1 192 . 1 1 56 56 ASN H H 1 8.185 0.03 . 1 . . . . 54 N HN . 16659 1 193 . 1 1 56 56 ASN CA C 13 52.580 0.4 . 1 . . . . 54 N CA . 16659 1 194 . 1 1 56 56 ASN CB C 13 38.563 0.4 . 1 . . . . 54 N CB . 16659 1 195 . 1 1 56 56 ASN N N 15 119.451 0.4 . 1 . . . . 54 N N . 16659 1 196 . 1 1 57 57 ALA H H 1 8.067 0.03 . 1 . . . . 55 A HN . 16659 1 197 . 1 1 57 57 ALA CA C 13 50.295 0.4 . 1 . . . . 55 A CA . 16659 1 198 . 1 1 57 57 ALA CB C 13 17.747 0.4 . 1 . . . . 55 A CB . 16659 1 199 . 1 1 57 57 ALA N N 15 125.639 0.4 . 1 . . . . 55 A N . 16659 1 200 . 1 1 58 58 PRO CA C 13 62.435 0.4 . 1 . . . . 56 P CA . 16659 1 201 . 1 1 58 58 PRO CB C 13 31.695 0.4 . 1 . . . . 56 P CB . 16659 1 202 . 1 1 59 59 LEU H H 1 8.241 0.03 . 1 . . . . 57 L HN . 16659 1 203 . 1 1 59 59 LEU CA C 13 54.749 0.4 . 1 . . . . 57 L CA . 16659 1 204 . 1 1 59 59 LEU CB C 13 41.952 0.4 . 1 . . . . 57 L CB . 16659 1 205 . 1 1 59 59 LEU N N 15 122.557 0.4 . 1 . . . . 57 L N . 16659 1 206 . 1 1 60 60 LEU H H 1 8.122 0.03 . 1 . . . . 58 L HN . 16659 1 207 . 1 1 60 60 LEU CA C 13 54.091 0.4 . 1 . . . . 58 L CA . 16659 1 208 . 1 1 60 60 LEU CB C 13 42.003 0.4 . 1 . . . . 58 L CB . 16659 1 209 . 1 1 60 60 LEU N N 15 123.839 0.4 . 1 . . . . 58 L N . 16659 1 210 . 1 1 61 61 ALA H H 1 8.137 0.03 . 1 . . . . 59 A HN . 16659 1 211 . 1 1 61 61 ALA CA C 13 49.857 0.4 . 1 . . . . 59 A CA . 16659 1 212 . 1 1 61 61 ALA CB C 13 17.819 0.4 . 1 . . . . 59 A CB . 16659 1 213 . 1 1 61 61 ALA N N 15 126.693 0.4 . 1 . . . . 59 A N . 16659 1 214 . 1 1 63 63 PRO CA C 13 62.592 0.4 . 1 . . . . 61 P CA . 16659 1 215 . 1 1 63 63 PRO CB C 13 31.650 0.4 . 1 . . . . 61 P CB . 16659 1 216 . 1 1 64 64 ASN H H 1 8.445 0.03 . 1 . . . . 62 N HN . 16659 1 217 . 1 1 64 64 ASN CA C 13 52.827 0.4 . 1 . . . . 62 N CA . 16659 1 218 . 1 1 64 64 ASN CB C 13 38.345 0.4 . 1 . . . . 62 N CB . 16659 1 219 . 1 1 64 64 ASN N N 15 118.672 0.4 . 1 . . . . 62 N N . 16659 1 220 . 1 1 65 65 SER H H 1 8.244 0.03 . 1 . . . . 63 S HN . 16659 1 221 . 1 1 65 65 SER CA C 13 58.221 0.4 . 1 . . . . 63 S CA . 16659 1 222 . 1 1 65 65 SER CB C 13 63.292 0.4 . 1 . . . . 63 S CB . 16659 1 223 . 1 1 65 65 SER N N 15 116.505 0.4 . 1 . . . . 63 S N . 16659 1 224 . 1 1 66 66 ASN H H 1 8.426 0.03 . 1 . . . . 64 N HN . 16659 1 225 . 1 1 66 66 ASN CA C 13 52.934 0.4 . 1 . . . . 64 N CA . 16659 1 226 . 1 1 66 66 ASN CB C 13 38.141 0.4 . 1 . . . . 64 N CB . 16659 1 227 . 1 1 66 66 ASN N N 15 120.517 0.4 . 1 . . . . 64 N N . 16659 1 228 . 1 1 67 67 MET H H 1 8.182 0.03 . 1 . . . . 65 M HN . 16659 1 229 . 1 1 67 67 MET CA C 13 55.269 0.4 . 1 . . . . 65 M CA . 16659 1 230 . 1 1 67 67 MET CB C 13 31.975 0.4 . 1 . . . . 65 M CB . 16659 1 231 . 1 1 67 67 MET N N 15 120.238 0.4 . 1 . . . . 65 M N . 16659 1 232 . 1 1 68 68 GLY H H 1 8.347 0.03 . 1 . . . . 66 G HN . 16659 1 233 . 1 1 68 68 GLY CA C 13 44.970 0.4 . 1 . . . . 66 G CA . 16659 1 234 . 1 1 68 68 GLY N N 15 109.797 0.4 . 1 . . . . 66 G N . 16659 1 235 . 1 1 69 69 MET H H 1 8.036 0.03 . 1 . . . . 67 M HN . 16659 1 236 . 1 1 69 69 MET CA C 13 54.938 0.4 . 1 . . . . 67 M CA . 16659 1 237 . 1 1 69 69 MET CB C 13 32.608 0.4 . 1 . . . . 67 M CB . 16659 1 238 . 1 1 69 69 MET N N 15 119.420 0.4 . 1 . . . . 67 M N . 16659 1 239 . 1 1 70 70 THR H H 1 8.111 0.03 . 1 . . . . 68 T HN . 16659 1 240 . 1 1 70 70 THR CA C 13 61.329 0.4 . 1 . . . . 68 T CA . 16659 1 241 . 1 1 70 70 THR CB C 13 69.477 0.4 . 1 . . . . 68 T CB . 16659 1 242 . 1 1 70 70 THR N N 15 115.477 0.4 . 1 . . . . 68 T N . 16659 1 243 . 1 1 71 71 SEP H H 1 8.704 0.03 . 1 . . . . 69 S HN . 16659 1 244 . 1 1 71 71 SEP CA C 13 55.887 0.4 . 1 . . . . 69 S CA . 16659 1 245 . 1 1 71 71 SEP CB C 13 64.165 0.4 . 1 . . . . 69 S CB . 16659 1 246 . 1 1 71 71 SEP N N 15 121.206 0.4 . 1 . . . . 69 S N . 16659 1 247 . 1 1 72 72 PRO CA C 13 62.847 0.4 . 1 . . . . 70 P CA . 16659 1 248 . 1 1 72 72 PRO CB C 13 31.704 0.4 . 1 . . . . 70 P CB . 16659 1 249 . 1 1 73 73 PHE H H 1 8.388 0.03 . 1 . . . . 71 F HN . 16659 1 250 . 1 1 73 73 PHE CA C 13 57.436 0.4 . 1 . . . . 71 F CA . 16659 1 251 . 1 1 73 73 PHE CB C 13 38.686 0.4 . 1 . . . . 71 F CB . 16659 1 252 . 1 1 73 73 PHE N N 15 121.338 0.4 . 1 . . . . 71 F N . 16659 1 253 . 1 1 74 74 ASN H H 1 8.224 0.03 . 1 . . . . 72 N HN . 16659 1 254 . 1 1 74 74 ASN CA C 13 52.493 0.4 . 1 . . . . 72 N CA . 16659 1 255 . 1 1 74 74 ASN CB C 13 38.581 0.4 . 1 . . . . 72 N CB . 16659 1 256 . 1 1 74 74 ASN N N 15 123.083 0.4 . 1 . . . . 72 N N . 16659 1 257 . 1 1 75 75 GLY H H 1 7.244 0.03 . 1 . . . . 73 G HN . 16659 1 258 . 1 1 75 75 GLY CA C 13 44.949 0.4 . 1 . . . . 73 G CA . 16659 1 259 . 1 1 75 75 GLY N N 15 108.321 0.4 . 1 . . . . 73 G N . 16659 1 260 . 1 1 76 76 LEU H H 1 7.969 0.03 . 1 . . . . 74 L HN . 16659 1 261 . 1 1 76 76 LEU CA C 13 54.592 0.4 . 1 . . . . 74 L CA . 16659 1 262 . 1 1 76 76 LEU CB C 13 41.943 0.4 . 1 . . . . 74 L CB . 16659 1 263 . 1 1 76 76 LEU N N 15 121.235 0.4 . 1 . . . . 74 L N . 16659 1 264 . 1 1 77 77 THR H H 1 8.038 0.03 . 1 . . . . 75 T HN . 16659 1 265 . 1 1 77 77 THR CA C 13 61.094 0.4 . 1 . . . . 75 T CA . 16659 1 266 . 1 1 77 77 THR CB C 13 69.536 0.4 . 1 . . . . 75 T CB . 16659 1 267 . 1 1 77 77 THR N N 15 114.868 0.4 . 1 . . . . 75 T N . 16659 1 268 . 1 1 78 78 SEP H H 1 8.626 0.03 . 1 . . . . 76 S HN . 16659 1 269 . 1 1 78 78 SEP CA C 13 55.860 0.4 . 1 . . . . 76 S CA . 16659 1 270 . 1 1 78 78 SEP CB C 13 64.163 0.4 . 1 . . . . 76 S CB . 16659 1 271 . 1 1 78 78 SEP N N 15 120.705 0.4 . 1 . . . . 76 S N . 16659 1 272 . 1 1 79 79 PRO CA C 13 62.817 0.4 . 1 . . . . 77 P CA . 16659 1 273 . 1 1 79 79 PRO CB C 13 31.771 0.4 . 1 . . . . 77 P CB . 16659 1 274 . 1 1 80 80 GLN H H 1 8.401 0.03 . 1 . . . . 78 Q HN . 16659 1 275 . 1 1 80 80 GLN CA C 13 55.256 0.4 . 1 . . . . 78 Q CA . 16659 1 276 . 1 1 80 80 GLN CB C 13 30.891 0.4 . 1 . . . . 78 Q CB . 16659 1 277 . 1 1 80 80 GLN N N 15 121.000 0.4 . 1 . . . . 78 Q N . 16659 1 278 . 1 1 81 81 ARG H H 1 8.355 0.03 . 1 . . . . 79 R HN . 16659 1 279 . 1 1 81 81 ARG CA C 13 55.126 0.4 . 1 . . . . 79 R CA . 16659 1 280 . 1 1 81 81 ARG CB C 13 30.895 0.4 . 1 . . . . 79 R CB . 16659 1 281 . 1 1 81 81 ARG N N 15 123.848 0.4 . 1 . . . . 79 R N . 16659 1 282 . 1 1 82 82 SEP H H 1 8.825 0.03 . 1 . . . . 80 S HN . 16659 1 283 . 1 1 82 82 SEP CA C 13 55.718 0.4 . 1 . . . . 80 S CA . 16659 1 284 . 1 1 82 82 SEP CB C 13 64.085 0.4 . 1 . . . . 80 S CB . 16659 1 285 . 1 1 82 82 SEP N N 15 120.042 0.4 . 1 . . . . 80 S N . 16659 1 286 . 1 1 83 83 PRO CA C 13 62.964 0.4 . 1 . . . . 81 P CA . 16659 1 287 . 1 1 83 83 PRO CB C 13 31.579 0.4 . 1 . . . . 81 P CB . 16659 1 288 . 1 1 84 84 PHE H H 1 8.024 0.03 . 1 . . . . 82 F HN . 16659 1 289 . 1 1 84 84 PHE CA C 13 55.062 0.4 . 1 . . . . 82 F CA . 16659 1 290 . 1 1 84 84 PHE CB C 13 38.350 0.4 . 1 . . . . 82 F CB . 16659 1 291 . 1 1 84 84 PHE N N 15 120.453 0.4 . 1 . . . . 82 F N . 16659 1 292 . 1 1 85 85 PRO CA C 13 62.445 0.4 . 1 . . . . 83 P CA . 16659 1 293 . 1 1 85 85 PRO CB C 13 31.689 0.4 . 1 . . . . 83 P CB . 16659 1 294 . 1 1 86 86 LYS H H 1 8.496 0.03 . 1 . . . . 84 K HN . 16659 1 295 . 1 1 86 86 LYS CA C 13 56.143 0.4 . 1 . . . . 84 K CA . 16659 1 296 . 1 1 86 86 LYS CB C 13 32.558 0.4 . 1 . . . . 84 K CB . 16659 1 297 . 1 1 86 86 LYS N N 15 122.496 0.4 . 1 . . . . 84 K N . 16659 1 298 . 1 1 87 87 SER H H 1 8.267 0.03 . 1 . . . . 85 S HN . 16659 1 299 . 1 1 87 87 SER CA C 13 57.895 0.4 . 1 . . . . 85 S CA . 16659 1 300 . 1 1 87 87 SER CB C 13 63.314 0.4 . 1 . . . . 85 S CB . 16659 1 301 . 1 1 87 87 SER N N 15 116.466 0.4 . 1 . . . . 85 S N . 16659 1 302 . 1 1 88 88 SER H H 1 8.330 0.03 . 1 . . . . 86 S HN . 16659 1 303 . 1 1 88 88 SER CA C 13 57.837 0.4 . 1 . . . . 86 S CA . 16659 1 304 . 1 1 88 88 SER CB C 13 63.314 0.4 . 1 . . . . 86 S CB . 16659 1 305 . 1 1 88 88 SER N N 15 118.502 0.4 . 1 . . . . 86 S N . 16659 1 306 . 1 1 89 89 VAL H H 1 7.971 0.03 . 1 . . . . 87 V HN . 16659 1 307 . 1 1 89 89 VAL CA C 13 61.861 0.4 . 1 . . . . 87 V CA . 16659 1 308 . 1 1 89 89 VAL CB C 13 32.282 0.4 . 1 . . . . 87 V CB . 16659 1 309 . 1 1 89 89 VAL N N 15 122.213 0.4 . 1 . . . . 87 V N . 16659 1 310 . 1 1 90 90 LYS H H 1 8.332 0.03 . 1 . . . . 88 K HN . 16659 1 311 . 1 1 90 90 LYS CA C 13 55.696 0.4 . 1 . . . . 88 K CA . 16659 1 312 . 1 1 90 90 LYS CB C 13 32.670 0.4 . 1 . . . . 88 K CB . 16659 1 313 . 1 1 90 90 LYS N N 15 126.530 0.4 . 1 . . . . 88 K N . 16659 1 314 . 1 1 91 91 ARG H H 1 8.442 0.03 . 1 . . . . 89 R HN . 16659 1 315 . 1 1 91 91 ARG CA C 13 55.665 0.4 . 1 . . . . 89 R CA . 16659 1 316 . 1 1 91 91 ARG CB C 13 30.528 0.4 . 1 . . . . 89 R CB . 16659 1 317 . 1 1 91 91 ARG N N 15 124.574 0.4 . 1 . . . . 89 R N . 16659 1 318 . 1 1 92 92 THR H H 1 7.721 0.03 . 1 . . . . 90 T HN . 16659 1 319 . 1 1 92 92 THR CA C 13 62.729 0.4 . 1 . . . . 90 T CA . 16659 1 320 . 1 1 92 92 THR CB C 13 70.111 0.4 . 1 . . . . 90 T CB . 16659 1 321 . 1 1 92 92 THR N N 15 120.822 0.4 . 1 . . . . 90 T N . 16659 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 16659 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 800 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 9 '2D 1H-15N IPAP' . . . 16659 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 2 $NMRPipe . . 16659 1 4 $Fuda . . 16659 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DHN . 1 1 3 3 MET H H 1 . . 1 1 3 3 MET N N 15 . -5.56 . . 0.48 . . . . 1 M HN . 1 M N 16659 1 2 DHN . 1 1 4 4 THR H H 1 . . 1 1 4 4 THR N N 15 . -5.64 . . 0.07 . . . . 2 T HN . 2 T N 16659 1 3 DHN . 1 1 6 6 SER H H 1 . . 1 1 6 6 SER N N 15 . -11.64 . . 0.24 . . . . 4 S HN . 4 S N 16659 1 4 DHN . 1 1 7 7 TPO H H 1 . . 1 1 7 7 TPO N N 15 . -14.99 . . 0.64 . . . . 5 T HN . 5 T N 16659 1 5 DHN . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER N N 15 . -0.33 . . 1.53 . . . . 9 S HN . 9 S N 16659 1 6 DHN . 1 1 12 12 ARG H H 1 . . 1 1 12 12 ARG N N 15 . -10.35 . . 2.03 . . . . 10 R HN . 10 R N 16659 1 7 DHN . 1 1 13 13 GLY H H 1 . . 1 1 13 13 GLY N N 15 . -2.81 . . 1.08 . . . . 11 G HN . 11 G N 16659 1 8 DHN . 1 1 14 14 THR H H 1 . . 1 1 14 14 THR N N 15 . -4.95 . . 0.21 . . . . 12 T HN . 12 T N 16659 1 9 DHN . 1 1 15 15 ARG H H 1 . . 1 1 15 15 ARG N N 15 . -6.32 . . 0.56 . . . . 13 R HN . 13 R N 16659 1 10 DHN . 1 1 16 16 TYR H H 1 . . 1 1 16 16 TYR N N 15 . -2.68 . . 0.33 . . . . 14 Y HN . 14 Y N 16659 1 11 DHN . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU N N 15 . -8.00 . . 0.07 . . . . 15 L HN . 15 L N 16659 1 12 DHN . 1 1 18 18 ALA H H 1 . . 1 1 18 18 ALA N N 15 . -7.01 . . 0.20 . . . . 16 A HN . 16 A N 16659 1 13 DHN . 1 1 19 19 GLN H H 1 . . 1 1 19 19 GLN N N 15 . -11.75 . . 0.13 . . . . 17 Q HN . 17 Q N 16659 1 14 DHN . 1 1 21 21 SER H H 1 . . 1 1 21 21 SER N N 15 . -9.45 . . 1.16 . . . . 19 S HN . 19 S N 16659 1 15 DHN . 1 1 22 22 GLY H H 1 . . 1 1 22 22 GLY N N 15 . -5.81 . . 0.32 . . . . 20 G HN . 20 G N 16659 1 16 DHN . 1 1 24 24 THR H H 1 . . 1 1 24 24 THR N N 15 . -3.08 . . 0.63 . . . . 22 T HN . 22 T N 16659 1 17 DHN . 1 1 25 25 SER H H 1 . . 1 1 25 25 SER N N 15 . -1.12 . . 1.00 . . . . 23 S HN . 23 S N 16659 1 18 DHN . 1 1 27 27 SER H H 1 . . 1 1 27 27 SER N N 15 . -8.09 . . 1.03 . . . . 25 S HN . 25 S N 16659 1 19 DHN . 1 1 28 28 ALA H H 1 . . 1 1 28 28 ALA N N 15 . 0.69 . . 0.04 . . . . 26 A HN . 26 A N 16659 1 20 DHN . 1 1 29 29 LEU H H 1 . . 1 1 29 29 LEU N N 15 . -0.60 . . 0.15 . . . . 27 L HN . 27 L N 16659 1 21 DHN . 1 1 30 30 MET H H 1 . . 1 1 30 30 MET N N 15 . -2.79 . . 0.08 . . . . 28 M HN . 28 M N 16659 1 22 DHN . 1 1 31 31 GLN H H 1 . . 1 1 31 31 GLN N N 15 . -3.96 . . 0.09 . . . . 29 Q HN . 29 Q N 16659 1 23 DHN . 1 1 32 32 GLY H H 1 . . 1 1 32 32 GLY N N 15 . -9.60 . . 0.20 . . . . 30 G HN . 30 G N 16659 1 24 DHN . 1 1 33 33 GLN H H 1 . . 1 1 33 33 GLN N N 15 . -14.13 . . 0.70 . . . . 31 Q HN . 31 Q N 16659 1 25 DHN . 1 1 34 34 LYS H H 1 . . 1 1 34 34 LYS N N 15 . -16.85 . . 0.46 . . . . 32 K HN . 32 K N 16659 1 26 DHN . 1 1 35 35 TPO H H 1 . . 1 1 35 35 TPO N N 15 . -15.84 . . 0.54 . . . . 33 T HN . 33 T N 16659 1 27 DHN . 1 1 37 37 GLN H H 1 . . 1 1 37 37 GLN N N 15 . -18.05 . . 0.98 . . . . 35 Q HN . 35 Q N 16659 1 28 DHN . 1 1 38 38 LYS H H 1 . . 1 1 38 38 LYS N N 15 . -23.59 . . 1.44 . . . . 36 K HN . 36 K N 16659 1 29 DHN . 1 1 40 40 SER H H 1 . . 1 1 40 40 SER N N 15 . -19.41 . . 0.98 . . . . 38 S HN . 38 S N 16659 1 30 DHN . 1 1 41 41 GLN H H 1 . . 1 1 41 41 GLN N N 15 . -12.36 . . 0.34 . . . . 39 Q HN . 39 Q N 16659 1 31 DHN . 1 1 42 42 ASN H H 1 . . 1 1 42 42 ASN N N 15 . -14.28 . . 1.20 . . . . 40 N HN . 40 N N 16659 1 32 DHN . 1 1 43 43 LEU H H 1 . . 1 1 43 43 LEU N N 15 . -13.43 . . 0.10 . . . . 41 L HN . 41 L N 16659 1 33 DHN . 1 1 44 44 VAL H H 1 . . 1 1 44 44 VAL N N 15 . -21.33 . . 0.45 . . . . 42 V HN . 42 V N 16659 1 34 DHN . 1 1 46 46 VAL H H 1 . . 1 1 46 46 VAL N N 15 . -20.75 . . 1.20 . . . . 44 V HN . 44 V N 16659 1 35 DHN . 1 1 47 47 TPO H H 1 . . 1 1 47 47 TPO N N 15 . -15.38 . . 0.81 . . . . 45 T HN . 45 T N 16659 1 36 DHN . 1 1 50 50 THR H H 1 . . 1 1 50 50 THR N N 15 . -2.27 . . 1.83 . . . . 48 T HN . 48 T N 16659 1 37 DHN . 1 1 53 53 SER H H 1 . . 1 1 53 53 SER N N 15 . -4.57 . . 0.71 . . . . 51 S HN . 51 S N 16659 1 38 DHN . 1 1 57 57 ALA H H 1 . . 1 1 57 57 ALA N N 15 . -17.08 . . 0.07 . . . . 55 A HN . 55 A N 16659 1 39 DHN . 1 1 59 59 LEU H H 1 . . 1 1 59 59 LEU N N 15 . -18.77 . . 0.11 . . . . 57 L HN . 57 L N 16659 1 40 DHN . 1 1 60 60 LEU H H 1 . . 1 1 60 60 LEU N N 15 . -13.55 . . 0.64 . . . . 58 L HN . 58 L N 16659 1 41 DHN . 1 1 61 61 ALA H H 1 . . 1 1 61 61 ALA N N 15 . -20.53 . . 0.38 . . . . 59 A HN . 59 A N 16659 1 42 DHN . 1 1 64 64 ASN H H 1 . . 1 1 64 64 ASN N N 15 . -13.52 . . 0.29 . . . . 62 N HN . 62 N N 16659 1 43 DHN . 1 1 65 65 SER H H 1 . . 1 1 65 65 SER N N 15 . -3.73 . . 0.02 . . . . 63 S HN . 63 S N 16659 1 44 DHN . 1 1 66 66 ASN H H 1 . . 1 1 66 66 ASN N N 15 . -4.15 . . 1.04 . . . . 64 N HN . 64 N N 16659 1 45 DHN . 1 1 67 67 MET H H 1 . . 1 1 67 67 MET N N 15 . 1.50 . . 0.13 . . . . 65 M HN . 65 M N 16659 1 46 DHN . 1 1 68 68 GLY H H 1 . . 1 1 68 68 GLY N N 15 . -5.59 . . 0.08 . . . . 66 G HN . 66 G N 16659 1 47 DHN . 1 1 69 69 MET H H 1 . . 1 1 69 69 MET N N 15 . -2.40 . . 0.56 . . . . 67 M HN . 67 M N 16659 1 48 DHN . 1 1 70 70 THR H H 1 . . 1 1 70 70 THR N N 15 . -10.09 . . 0.09 . . . . 68 T HN . 68 T N 16659 1 49 DHN . 1 1 71 71 SEP H H 1 . . 1 1 71 71 SEP N N 15 . -10.39 . . 0.09 . . . . 69 S HN . 69 S N 16659 1 50 DHN . 1 1 73 73 PHE H H 1 . . 1 1 73 73 PHE N N 15 . -13.51 . . 1.51 . . . . 71 F HN . 71 F N 16659 1 51 DHN . 1 1 74 74 ASN H H 1 . . 1 1 74 74 ASN N N 15 . -4.92 . . 1.74 . . . . 72 N HN . 72 N N 16659 1 52 DHN . 1 1 75 75 GLY H H 1 . . 1 1 75 75 GLY N N 15 . -3.20 . . 1.82 . . . . 73 G HN . 73 G N 16659 1 53 DHN . 1 1 76 76 LEU H H 1 . . 1 1 76 76 LEU N N 15 . -3.06 . . 0.05 . . . . 74 L HN . 74 L N 16659 1 54 DHN . 1 1 77 77 THR H H 1 . . 1 1 77 77 THR N N 15 . -12.48 . . 1.86 . . . . 75 T HN . 75 T N 16659 1 55 DHN . 1 1 78 78 SEP H H 1 . . 1 1 78 78 SEP N N 15 . -12.49 . . 0.11 . . . . 76 S HN . 76 S N 16659 1 56 DHN . 1 1 80 80 GLN H H 1 . . 1 1 80 80 GLN N N 15 . -10.35 . . 1.46 . . . . 78 Q HN . 78 Q N 16659 1 57 DHN . 1 1 82 82 SEP H H 1 . . 1 1 82 82 SEP N N 15 . -16.80 . . 0.38 . . . . 80 S HN . 80 S N 16659 1 58 DHN . 1 1 84 84 PHE H H 1 . . 1 1 84 84 PHE N N 15 . -11.67 . . 0.64 . . . . 82 F HN . 82 F N 16659 1 59 DHN . 1 1 86 86 LYS H H 1 . . 1 1 86 86 LYS N N 15 . -8.52 . . 0.48 . . . . 84 K HN . 84 K N 16659 1 60 DHN . 1 1 89 89 VAL H H 1 . . 1 1 89 89 VAL N N 15 . -3.42 . . 0.10 . . . . 87 V HN . 87 V N 16659 1 61 DHN . 1 1 90 90 LYS H H 1 . . 1 1 90 90 LYS N N 15 . -5.84 . . 0.11 . . . . 88 K HN . 88 K N 16659 1 62 DHN . 1 1 91 91 ARG H H 1 . . 1 1 91 91 ARG N N 15 . -5.79 . . 0.51 . . . . 89 R HN . 89 R N 16659 1 63 DHN . 1 1 92 92 THR H H 1 . . 1 1 92 92 THR N N 15 . -3.59 . . 0.05 . . . . 90 T HN . 90 T N 16659 1 stop_ save_ ######################### # Other kinds of data # ######################### save_Paramagnetic_relaxation_enhancement_data_G-1X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_G-1X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_G-1X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details 'PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid.' _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 4 4 THR H H 1 100.00 20.00 ? -1 C CB ? 2 T HN 16659 1 2 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 6 6 SER H H 1 44.42 10.00 ? -1 C CB ? 4 S HN 16659 1 3 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 7 7 TPO H H 1 41.61 1.28 ? -1 C CB ? 5 T HN 16659 1 4 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 10 10 ARG H H 1 15.25 0.43 ? -1 C CB ? 8 R HN 16659 1 5 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 11 11 SER H H 1 16.27 2.13 ? -1 C CB ? 9 S HN 16659 1 6 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 12 12 ARG H H 1 30.39 2.95 ? -1 C CB ? 10 R HN 16659 1 7 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 13 13 GLY H H 1 8.84 0.36 ? -1 C CB ? 11 G HN 16659 1 8 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 14 14 THR H H 1 17.65 0.70 ? -1 C CB ? 12 T HN 16659 1 9 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 15 15 ARG H H 1 24.57 0.68 ? -1 C CB ? 13 R HN 16659 1 10 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 16 16 TYR H H 1 24.36 0.59 ? -1 C CB ? 14 Y HN 16659 1 11 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 17 17 LEU H H 1 31.62 0.71 ? -1 C CB ? 15 L HN 16659 1 12 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 18 18 ALA H H 1 26.11 0.49 ? -1 C CB ? 16 A HN 16659 1 13 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 19 19 GLN H H 1 20.53 0.39 ? -1 C CB ? 17 Q HN 16659 1 14 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 21 21 SER H H 1 23.36 1.07 ? -1 C CB ? 19 S HN 16659 1 15 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 22 22 GLY H H 1 21.28 1.51 ? -1 C CB ? 20 G HN 16659 1 16 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 23 23 ASN H H 1 12.99 1.84 ? -1 C CB ? 21 N HN 16659 1 17 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 24 24 THR H H 1 19.01 1.89 ? -1 C CB ? 22 T HN 16659 1 18 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 25 25 SER H H 1 9.90 1.24 ? -1 C CB ? 23 S HN 16659 1 19 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 26 26 SER H H 1 -0.53 14.19 ? -1 C CB ? 24 S HN 16659 1 20 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 27 27 SER H H 1 12.27 1.59 ? -1 C CB ? 25 S HN 16659 1 21 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 28 28 ALA H H 1 12.53 0.33 ? -1 C CB ? 26 A HN 16659 1 22 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 29 29 LEU H H 1 13.43 0.20 ? -1 C CB ? 27 L HN 16659 1 23 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 30 30 MET H H 1 14.26 0.25 ? -1 C CB ? 28 M HN 16659 1 24 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 31 31 GLN H H 1 12.85 0.23 ? -1 C CB ? 29 Q HN 16659 1 25 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 32 32 GLY H H 1 17.95 0.58 ? -1 C CB ? 30 G HN 16659 1 26 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 33 33 GLN H H 1 7.53 0.77 ? -1 C CB ? 31 Q HN 16659 1 27 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 34 34 LYS H H 1 9.93 0.25 ? -1 C CB ? 32 K HN 16659 1 28 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 35 35 TPO H H 1 4.91 0.15 ? -1 C CB ? 33 T HN 16659 1 29 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 37 37 GLN H H 1 19.74 0.46 ? -1 C CB ? 35 Q HN 16659 1 30 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 38 38 LYS H H 1 9.88 0.27 ? -1 C CB ? 36 K HN 16659 1 31 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 40 40 SER H H 1 15.64 0.44 ? -1 C CB ? 38 S HN 16659 1 32 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 41 41 GLN H H 1 6.81 0.43 ? -1 C CB ? 39 Q HN 16659 1 33 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 42 42 ASN H H 1 13.04 0.75 ? -1 C CB ? 40 N HN 16659 1 34 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 43 43 LEU H H 1 10.86 0.23 ? -1 C CB ? 41 L HN 16659 1 35 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 44 44 VAL H H 1 9.51 0.18 ? -1 C CB ? 42 V HN 16659 1 36 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 46 46 VAL H H 1 14.73 0.38 ? -1 C CB ? 44 V HN 16659 1 37 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 47 47 TPO H H 1 2.30 0.68 ? -1 C CB ? 45 T HN 16659 1 38 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 49 49 SER H H 1 10.65 1.97 ? -1 C CB ? 47 S HN 16659 1 39 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 50 50 THR H H 1 -17.63 3.41 ? -1 C CB ? 48 T HN 16659 1 40 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 51 51 THR H H 1 6.05 1.81 ? -1 C CB ? 49 T HN 16659 1 41 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 52 52 LYS H H 1 13.75 1.31 ? -1 C CB ? 50 K HN 16659 1 42 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 53 53 SER H H 1 9.34 2.46 ? -1 C CB ? 51 S HN 16659 1 43 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 54 54 PHE H H 1 24.11 2.02 ? -1 C CB ? 52 F HN 16659 1 44 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 55 55 LYS H H 1 7.54 1.56 ? -1 C CB ? 53 K HN 16659 1 45 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 56 56 ASN H H 1 8.55 0.71 ? -1 C CB ? 54 N HN 16659 1 46 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 57 57 ALA H H 1 7.55 0.30 ? -1 C CB ? 55 A HN 16659 1 47 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 59 59 LEU H H 1 10.99 0.58 ? -1 C CB ? 57 L HN 16659 1 48 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 60 60 LEU H H 1 9.05 0.23 ? -1 C CB ? 58 L HN 16659 1 49 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 61 61 ALA H H 1 9.25 0.19 ? -1 C CB ? 59 A HN 16659 1 50 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 64 64 ASN H H 1 9.21 0.55 ? -1 C CB ? 62 N HN 16659 1 51 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 65 65 SER H H 1 6.17 1.07 ? -1 C CB ? 63 S HN 16659 1 52 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 66 66 ASN H H 1 6.36 0.96 ? -1 C CB ? 64 N HN 16659 1 53 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 67 67 MET H H 1 6.78 0.28 ? -1 C CB ? 65 M HN 16659 1 54 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 68 68 GLY H H 1 8.46 1.22 ? -1 C CB ? 66 G HN 16659 1 55 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 69 69 MET H H 1 6.75 0.20 ? -1 C CB ? 67 M HN 16659 1 56 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 70 70 THR H H 1 5.77 0.26 ? -1 C CB ? 68 T HN 16659 1 57 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 71 71 SEP H H 1 3.32 0.26 ? -1 C CB ? 69 S HN 16659 1 58 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 74 74 ASN H H 1 4.90 0.38 ? -1 C CB ? 72 N HN 16659 1 59 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 75 75 GLY H H 1 7.36 0.57 ? -1 C CB ? 73 G HN 16659 1 60 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 76 76 LEU H H 1 7.75 0.24 ? -1 C CB ? 74 L HN 16659 1 61 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 77 77 THR H H 1 3.96 0.24 ? -1 C CB ? 75 T HN 16659 1 62 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 78 78 SEP H H 1 3.31 0.29 ? -1 C CB ? 76 S HN 16659 1 63 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 80 80 GLN H H 1 10.54 0.42 ? -1 C CB ? 78 Q HN 16659 1 64 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 81 81 THR H H 1 5.08 0.39 ? -1 C CB ? 79 T HN 16659 1 65 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 82 82 SEP H H 1 4.06 0.39 ? -1 C CB ? 80 S HN 16659 1 66 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 84 84 PHE H H 1 8.05 0.36 ? -1 C CB ? 82 F HN 16659 1 67 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 86 86 LYS H H 1 7.17 0.51 ? -1 C CB ? 84 K HN 16659 1 68 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 87 87 SER H H 1 6.11 1.41 ? -1 C CB ? 85 S HN 16659 1 69 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 88 88 SER H H 1 5.99 2.19 ? -1 C CB ? 86 S HN 16659 1 70 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 89 89 VAL H H 1 4.37 0.17 ? -1 C CB ? 87 V HN 16659 1 71 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 90 90 LYS H H 1 5.12 0.14 ? -1 C CB ? 88 K HN 16659 1 72 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 91 91 ARG H H 1 6.69 0.43 ? -1 C CB ? 89 R HN 16659 1 73 ? 2 1 2 1 1 X CB C 12 ? 2 1 2 92 92 THR H H 1 4.11 0.08 ? -1 C CB ? 90 T HN 16659 1 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 10 'pseudo3D NH R2 for PRE' 4 $sample_4 isotropic 16659 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 1 stop_ save_ save_Paramagnetic_relaxation_enhancement_data_N21X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_N21X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_N21X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 3 3 MET H H 1 12.67 0.31 ? 21 C CB ? 1 M HN 16659 2 2 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 4 4 THR H H 1 11.02 0.11 ? 21 C CB ? 2 T HN 16659 2 3 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 6 6 SER H H 1 28.89 0.16 ? 21 C CB ? 4 S HN 16659 2 4 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 7 7 TPO H H 1 11.14 0.11 ? 21 C CB ? 5 T HN 16659 2 5 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 10 10 ARG H H 1 42.18 0.68 ? 21 C CB ? 8 R HN 16659 2 6 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 11 11 SER H H 1 14.69 0.23 ? 21 C CB ? 9 S HN 16659 2 7 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 12 12 ARG H H 1 37.31 1.07 ? 21 C CB ? 10 R HN 16659 2 8 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 13 13 GLY H H 1 16.26 0.17 ? 21 C CB ? 11 G HN 16659 2 9 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 14 14 THR H H 1 34.03 0.44 ? 21 C CB ? 12 T HN 16659 2 10 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 15 15 ARG H H 1 38.54 1.37 ? 21 C CB ? 13 R HN 16659 2 11 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 16 16 TYR H H 1 46.86 1.47 ? 21 C CB ? 14 Y HN 16659 2 12 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 17 17 LEU H H 1 26.81 1.81 ? 21 C CB ? 15 L HN 16659 2 13 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 18 18 ALA H H 1 62.05 1.78 ? 21 C CB ? 16 A HN 16659 2 14 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 19 19 GLN H H 1 100.00 20.00 ? 21 C CB ? 17 Q HN 16659 2 15 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 21 21 SER H H 1 25.88 1.39 ? 21 C CB ? 19 S HN 16659 2 16 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 25 25 SER H H 1 100.00 20.00 ? 21 C CB ? 23 S HN 16659 2 17 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 26 26 SER H H 1 100.00 20.00 ? 21 C CB ? 24 S HN 16659 2 18 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 27 27 SER H H 1 9.14 0.49 ? 21 C CB ? 25 S HN 16659 2 19 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 28 28 ALA H H 1 9.80 0.57 ? 21 C CB ? 26 A HN 16659 2 20 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 29 29 LEU H H 1 8.87 0.81 ? 21 C CB ? 27 L HN 16659 2 21 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 30 30 MET H H 1 10.73 1.31 ? 21 C CB ? 28 M HN 16659 2 22 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 31 31 GLN H H 1 15.92 0.50 ? 21 C CB ? 29 Q HN 16659 2 23 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 32 32 GLY H H 1 18.45 1.06 ? 21 C CB ? 30 G HN 16659 2 24 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 34 34 LYS H H 1 45.04 0.83 ? 21 C CB ? 32 K HN 16659 2 25 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 35 35 TPO H H 1 29.96 0.21 ? 21 C CB ? 33 T HN 16659 2 26 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 37 37 GLN H H 1 8.80 0.76 ? 21 C CB ? 35 Q HN 16659 2 27 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 38 38 LYS H H 1 37.01 0.34 ? 21 C CB ? 36 K HN 16659 2 28 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 40 40 SER H H 1 26.16 0.49 ? 21 C CB ? 38 S HN 16659 2 29 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 41 41 GLN H H 1 22.82 0.25 ? 21 C CB ? 39 Q HN 16659 2 30 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 42 42 ASN H H 1 19.81 0.17 ? 21 C CB ? 40 N HN 16659 2 31 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 43 43 LEU H H 1 26.00 0.19 ? 21 C CB ? 41 L HN 16659 2 32 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 44 44 VAL H H 1 21.10 0.13 ? 21 C CB ? 42 V HN 16659 2 33 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 46 46 VAL H H 1 29.46 0.28 ? 21 C CB ? 44 V HN 16659 2 34 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 47 47 TPO H H 1 7.14 0.20 ? 21 C CB ? 45 T HN 16659 2 35 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 49 49 SER H H 1 24.34 0.38 ? 21 C CB ? 47 S HN 16659 2 36 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 50 50 THR H H 1 9.11 0.27 ? 21 C CB ? 48 T HN 16659 2 37 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 51 51 THR H H 1 11.23 0.23 ? 21 C CB ? 49 T HN 16659 2 38 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 52 52 LYS H H 1 12.40 0.24 ? 21 C CB ? 50 K HN 16659 2 39 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 53 53 SER H H 1 13.29 0.26 ? 21 C CB ? 51 S HN 16659 2 40 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 54 54 PHE H H 1 17.60 0.24 ? 21 C CB ? 52 F HN 16659 2 41 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 55 55 LYS H H 1 16.82 0.20 ? 21 C CB ? 53 K HN 16659 2 42 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 56 56 ASN H H 1 14.35 0.24 ? 21 C CB ? 54 N HN 16659 2 43 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 57 57 ALA H H 1 16.31 0.14 ? 21 C CB ? 55 A HN 16659 2 44 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 59 59 LEU H H 1 21.07 0.14 ? 21 C CB ? 57 L HN 16659 2 45 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 60 60 LEU H H 1 18.25 0.14 ? 21 C CB ? 58 L HN 16659 2 46 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 61 61 ALA H H 1 17.19 0.13 ? 21 C CB ? 59 A HN 16659 2 47 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 64 64 ASN H H 1 15.45 0.18 ? 21 C CB ? 62 N HN 16659 2 48 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 65 65 SER H H 1 10.87 0.16 ? 21 C CB ? 63 S HN 16659 2 49 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 66 66 ASN H H 1 13.20 0.18 ? 21 C CB ? 64 N HN 16659 2 50 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 67 67 MET H H 1 12.51 0.12 ? 21 C CB ? 65 M HN 16659 2 51 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 68 68 GLY H H 1 18.37 0.39 ? 21 C CB ? 66 G HN 16659 2 52 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 69 69 MET H H 1 14.41 0.12 ? 21 C CB ? 67 M HN 16659 2 53 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 70 70 THR H H 1 12.11 0.17 ? 21 C CB ? 68 T HN 16659 2 54 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 71 71 SEP H H 1 8.12 0.16 ? 21 C CB ? 69 S HN 16659 2 55 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 73 73 PHE H H 1 28.32 0.27 ? 21 C CB ? 71 F HN 16659 2 56 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 74 74 ASN H H 1 11.43 0.24 ? 21 C CB ? 72 N HN 16659 2 57 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 75 75 GLY H H 1 23.18 1.10 ? 21 C CB ? 73 G HN 16659 2 58 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 76 76 LEU H H 1 14.95 0.15 ? 21 C CB ? 74 L HN 16659 2 59 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 77 77 THR H H 1 9.09 0.49 ? 21 C CB ? 75 T HN 16659 2 60 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 78 78 SEP H H 1 6.97 0.32 ? 21 C CB ? 76 S HN 16659 2 61 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 80 80 GLN H H 1 19.31 0.49 ? 21 C CB ? 78 Q HN 16659 2 62 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 81 81 THR H H 1 9.54 0.46 ? 21 C CB ? 79 T HN 16659 2 63 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 82 82 SEP H H 1 7.25 0.51 ? 21 C CB ? 80 S HN 16659 2 64 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 84 84 PHE H H 1 16.57 0.53 ? 21 C CB ? 82 F HN 16659 2 65 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 86 86 LYS H H 1 8.47 0.45 ? 21 C CB ? 84 K HN 16659 2 66 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 87 87 SER H H 1 16.00 1.98 ? 21 C CB ? 85 S HN 16659 2 67 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 88 88 SER H H 1 8.88 0.28 ? 21 C CB ? 86 S HN 16659 2 68 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 89 89 VAL H H 1 6.62 0.11 ? 21 C CB ? 87 V HN 16659 2 69 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 90 90 LYS H H 1 6.61 0.08 ? 21 C CB ? 88 K HN 16659 2 70 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 91 91 ARG H H 1 7.78 0.12 ? 21 C CB ? 89 R HN 16659 2 71 ? 3 1 3 23 23 X CB C 12 ? 3 1 3 92 92 THR H H 1 6.38 0.06 ? 21 C CB ? 90 T HN 16659 2 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 11 'pseudo3D NH R2 for PRE' 5 $sample_5 isotropic 16659 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 2 stop_ save_ save_Paramagnetic_relaxation_enhancement_data_S38X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_S38X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 3 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_S38X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 4 4 THR H H 1 8.04 0.14 ? 38 C CB ? 2 T HN 16659 3 2 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 6 6 SER H H 1 18.32 0.17 ? 38 C CB ? 4 S HN 16659 3 3 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 7 7 TPO H H 1 6.36 0.08 ? 38 C CB ? 5 T HN 16659 3 4 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 10 10 ARG H H 1 24.26 0.20 ? 38 C CB ? 8 R HN 16659 3 5 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 11 11 SER H H 1 34.46 2.05 ? 38 C CB ? 9 S HN 16659 3 6 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 12 12 ARG H H 1 42.19 3.14 ? 38 C CB ? 10 R HN 16659 3 7 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 13 13 GLY H H 1 13.72 0.26 ? 38 C CB ? 11 G HN 16659 3 8 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 14 14 THR H H 1 32.76 0.79 ? 38 C CB ? 12 T HN 16659 3 9 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 15 15 ARG H H 1 33.50 0.79 ? 38 C CB ? 13 R HN 16659 3 10 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 16 16 TYR H H 1 32.45 0.80 ? 38 C CB ? 14 Y HN 16659 3 11 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 17 17 LEU H H 1 29.46 0.85 ? 38 C CB ? 15 L HN 16659 3 12 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 18 18 ALA H H 1 33.30 0.48 ? 38 C CB ? 16 A HN 16659 3 13 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 19 19 GLN H H 1 30.76 0.45 ? 38 C CB ? 17 Q HN 16659 3 14 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 21 21 SER H H 1 25.94 0.51 ? 38 C CB ? 19 S HN 16659 3 15 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 22 22 GLY H H 1 33.89 1.63 ? 38 C CB ? 20 G HN 16659 3 16 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 23 23 ASN H H 1 13.48 1.10 ? 38 C CB ? 21 N HN 16659 3 17 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 24 24 THR H H 1 26.29 1.56 ? 38 C CB ? 22 T HN 16659 3 18 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 25 25 SER H H 1 10.81 0.75 ? 38 C CB ? 23 S HN 16659 3 19 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 26 26 SER H H 1 12.33 1.05 ? 38 C CB ? 24 S HN 16659 3 20 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 27 27 SER H H 1 16.36 1.37 ? 38 C CB ? 25 S HN 16659 3 21 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 28 28 ALA H H 1 21.93 0.26 ? 38 C CB ? 26 A HN 16659 3 22 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 29 29 LEU H H 1 25.94 0.22 ? 38 C CB ? 27 L HN 16659 3 23 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 30 30 MET H H 1 30.17 0.32 ? 38 C CB ? 28 M HN 16659 3 24 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 31 31 GLN H H 1 18.77 0.20 ? 38 C CB ? 29 Q HN 16659 3 25 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 32 32 GLY H H 1 24.50 0.46 ? 38 C CB ? 30 G HN 16659 3 26 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 33 33 GLN H H 1 31.75 0.94 ? 38 C CB ? 31 Q HN 16659 3 27 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 34 34 LYS H H 1 28.14 0.30 ? 38 C CB ? 32 K HN 16659 3 28 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 35 35 TPO H H 1 26.07 0.23 ? 38 C CB ? 33 T HN 16659 3 29 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 37 37 GLN H H 1 28.12 1.19 ? 38 C CB ? 35 Q HN 16659 3 30 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 38 38 LYS H H 1 100.00 20.00 ? 38 C CB ? 36 K HN 16659 3 31 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 41 41 GLN H H 1 100.00 20.00 ? 38 C CB ? 39 Q HN 16659 3 32 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 42 42 ASN H H 1 100.00 20.00 ? 38 C CB ? 40 N HN 16659 3 33 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 44 44 VAL H H 1 100.00 20.00 ? 38 C CB ? 42 V HN 16659 3 34 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 46 46 VAL H H 1 16.23 1.15 ? 38 C CB ? 44 V HN 16659 3 35 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 47 47 TPO H H 1 28.44 0.99 ? 38 C CB ? 45 T HN 16659 3 36 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 49 49 SER H H 1 5.49 7.09 ? 38 C CB ? 47 S HN 16659 3 37 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 50 50 THR H H 1 13.40 1.80 ? 38 C CB ? 48 T HN 16659 3 38 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 51 51 THR H H 1 18.86 1.19 ? 38 C CB ? 49 T HN 16659 3 39 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 52 52 LYS H H 1 23.31 1.00 ? 38 C CB ? 50 K HN 16659 3 40 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 53 53 SER H H 1 22.41 2.12 ? 38 C CB ? 51 S HN 16659 3 41 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 54 54 PHE H H 1 16.75 0.90 ? 38 C CB ? 52 F HN 16659 3 42 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 55 55 LYS H H 1 25.55 1.12 ? 38 C CB ? 53 K HN 16659 3 43 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 56 56 ASN H H 1 14.25 0.52 ? 38 C CB ? 54 N HN 16659 3 44 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 57 57 ALA H H 1 21.43 0.34 ? 38 C CB ? 55 A HN 16659 3 45 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 59 59 LEU H H 1 13.75 0.37 ? 38 C CB ? 57 L HN 16659 3 46 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 60 60 LEU H H 1 20.40 0.24 ? 38 C CB ? 58 L HN 16659 3 47 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 61 61 ALA H H 1 22.55 0.20 ? 38 C CB ? 59 A HN 16659 3 48 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 64 64 ASN H H 1 16.54 0.43 ? 38 C CB ? 62 N HN 16659 3 49 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 65 65 SER H H 1 14.84 0.94 ? 38 C CB ? 63 S HN 16659 3 50 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 66 66 ASN H H 1 10.37 0.75 ? 38 C CB ? 64 N HN 16659 3 51 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 67 67 MET H H 1 11.62 0.19 ? 38 C CB ? 65 M HN 16659 3 52 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 68 68 GLY H H 1 18.97 1.12 ? 38 C CB ? 66 G HN 16659 3 53 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 69 69 MET H H 1 16.56 0.16 ? 38 C CB ? 67 M HN 16659 3 54 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 70 70 THR H H 1 8.35 0.17 ? 38 C CB ? 68 T HN 16659 3 55 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 71 71 SEP H H 1 5.46 0.17 ? 38 C CB ? 69 S HN 16659 3 56 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 74 74 ASN H H 1 7.24 0.24 ? 38 C CB ? 72 N HN 16659 3 57 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 75 75 GLY H H 1 11.02 0.33 ? 38 C CB ? 73 G HN 16659 3 58 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 76 76 LEU H H 1 10.48 0.15 ? 38 C CB ? 74 L HN 16659 3 59 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 77 77 THR H H 1 6.86 0.15 ? 38 C CB ? 75 T HN 16659 3 60 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 78 78 SEP H H 1 4.49 0.18 ? 38 C CB ? 76 S HN 16659 3 61 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 80 80 GLN H H 1 14.71 0.26 ? 38 C CB ? 78 Q HN 16659 3 62 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 81 81 THR H H 1 6.53 0.25 ? 38 C CB ? 79 T HN 16659 3 63 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 82 82 SEP H H 1 5.11 0.25 ? 38 C CB ? 80 S HN 16659 3 64 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 84 84 PHE H H 1 10.15 0.24 ? 38 C CB ? 82 F HN 16659 3 65 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 86 86 LYS H H 1 9.46 0.31 ? 38 C CB ? 84 K HN 16659 3 66 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 87 87 SER H H 1 9.40 0.73 ? 38 C CB ? 85 S HN 16659 3 67 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 88 88 SER H H 1 19.28 1.68 ? 38 C CB ? 86 S HN 16659 3 68 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 89 89 VAL H H 1 5.80 0.12 ? 38 C CB ? 87 V HN 16659 3 69 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 90 90 LYS H H 1 7.27 0.09 ? 38 C CB ? 88 K HN 16659 3 70 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 91 91 ARG H H 1 8.30 0.24 ? 38 C CB ? 89 R HN 16659 3 71 ? 4 1 4 40 40 X CB C 12 ? 4 1 4 92 92 THR H H 1 5.82 0.06 ? 38 C CB ? 90 T HN 16659 3 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 12 'pseudo3D NH R2 for PRE' 6 $sample_6 isotropic 16659 3 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 3 stop_ save_ save_Paramagnetic_relaxation_enhancement_data_N64X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_N64X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 4 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_N64X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 3 3 MET H H 1 36.03 17.60 ? 64 C CB ? 1 M HN 16659 4 2 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 4 4 THR H H 1 8.00 0.20 ? 64 C CB ? 2 T HN 16659 4 3 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 6 6 SER H H 1 13.42 0.18 ? 64 C CB ? 4 S HN 16659 4 4 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 7 7 TPO H H 1 2.55 0.12 ? 64 C CB ? 5 T HN 16659 4 5 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 10 10 ARG H H 1 16.72 0.29 ? 64 C CB ? 8 R HN 16659 4 6 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 11 11 SER H H 1 32.24 1.61 ? 64 C CB ? 9 S HN 16659 4 7 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 12 12 ARG H H 1 26.31 2.88 ? 64 C CB ? 10 R HN 16659 4 8 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 13 13 GLY H H 1 16.40 2.51 ? 64 C CB ? 11 G HN 16659 4 9 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 14 14 THR H H 1 26.86 0.65 ? 64 C CB ? 12 T HN 16659 4 10 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 15 15 ARG H H 1 19.23 0.52 ? 64 C CB ? 13 R HN 16659 4 11 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 16 16 TYR H H 1 27.09 0.50 ? 64 C CB ? 14 Y HN 16659 4 12 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 17 17 LEU H H 1 25.47 0.47 ? 64 C CB ? 15 L HN 16659 4 13 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 18 18 ALA H H 1 21.37 0.27 ? 64 C CB ? 16 A HN 16659 4 14 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 19 19 GLN H H 1 19.87 0.26 ? 64 C CB ? 17 Q HN 16659 4 15 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 21 21 SER H H 1 17.55 1.37 ? 64 C CB ? 19 S HN 16659 4 16 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 22 22 GLY H H 1 32.53 1.37 ? 64 C CB ? 20 G HN 16659 4 17 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 23 23 ASN H H 1 22.26 1.44 ? 64 C CB ? 21 N HN 16659 4 18 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 24 24 THR H H 1 20.52 1.69 ? 64 C CB ? 22 T HN 16659 4 19 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 25 25 SER H H 1 24.46 1.70 ? 64 C CB ? 23 S HN 16659 4 20 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 26 26 SER H H 1 37.23 7.00 ? 64 C CB ? 24 S HN 16659 4 21 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 27 27 SER H H 1 20.63 1.54 ? 64 C CB ? 25 S HN 16659 4 22 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 28 28 ALA H H 1 16.91 0.31 ? 64 C CB ? 26 A HN 16659 4 23 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 29 29 LEU H H 1 10.96 0.15 ? 64 C CB ? 27 L HN 16659 4 24 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 30 30 MET H H 1 11.57 0.18 ? 64 C CB ? 28 M HN 16659 4 25 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 31 31 GLN H H 1 14.79 0.20 ? 64 C CB ? 29 Q HN 16659 4 26 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 32 32 GLY H H 1 16.13 0.37 ? 64 C CB ? 30 G HN 16659 4 27 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 33 33 GLN H H 1 11.11 0.19 ? 64 C CB ? 31 Q HN 16659 4 28 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 34 34 LYS H H 1 8.41 0.21 ? 64 C CB ? 32 K HN 16659 4 29 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 35 35 TPO H H 1 3.42 0.14 ? 64 C CB ? 33 T HN 16659 4 30 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 37 37 GLN H H 1 20.77 0.37 ? 64 C CB ? 35 Q HN 16659 4 31 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 38 38 LYS H H 1 9.46 0.20 ? 64 C CB ? 36 K HN 16659 4 32 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 40 40 SER H H 1 20.91 0.37 ? 64 C CB ? 38 S HN 16659 4 33 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 41 41 GLN H H 1 23.16 0.96 ? 64 C CB ? 39 Q HN 16659 4 34 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 42 42 ASN H H 1 20.26 0.77 ? 64 C CB ? 40 N HN 16659 4 35 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 43 43 LEU H H 1 17.69 0.22 ? 64 C CB ? 41 L HN 16659 4 36 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 44 44 VAL H H 1 13.24 0.17 ? 64 C CB ? 42 V HN 16659 4 37 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 46 46 VAL H H 1 17.25 0.34 ? 64 C CB ? 44 V HN 16659 4 38 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 47 47 TPO H H 1 6.86 0.40 ? 64 C CB ? 45 T HN 16659 4 39 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 49 49 SER H H 1 25.87 1.94 ? 64 C CB ? 47 S HN 16659 4 40 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 50 50 THR H H 1 14.28 1.25 ? 64 C CB ? 48 T HN 16659 4 41 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 51 51 THR H H 1 4.22 0.67 ? 64 C CB ? 49 T HN 16659 4 42 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 52 52 LYS H H 1 19.26 1.21 ? 64 C CB ? 50 K HN 16659 4 43 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 53 53 SER H H 1 18.81 1.25 ? 64 C CB ? 51 S HN 16659 4 44 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 54 54 PHE H H 1 28.98 2.10 ? 64 C CB ? 52 F HN 16659 4 45 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 55 55 LYS H H 1 25.43 0.95 ? 64 C CB ? 53 K HN 16659 4 46 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 56 56 ASN H H 1 28.81 2.51 ? 64 C CB ? 54 N HN 16659 4 47 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 57 57 ALA H H 1 20.16 0.40 ? 64 C CB ? 55 A HN 16659 4 48 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 59 59 LEU H H 1 29.85 1.05 ? 64 C CB ? 57 L HN 16659 4 49 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 60 60 LEU H H 1 28.54 0.86 ? 64 C CB ? 58 L HN 16659 4 50 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 61 61 ALA H H 1 10.18 0.84 ? 64 C CB ? 59 A HN 16659 4 51 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 64 64 ASN H H 1 100.00 20.00 ? 64 C CB ? 62 N HN 16659 4 52 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 65 65 SER H H 1 100.00 20.00 ? 64 C CB ? 63 S HN 16659 4 53 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 68 68 GLY H H 1 100.00 20.00 ? 64 C CB ? 66 G HN 16659 4 54 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 69 69 MET H H 1 100.00 20.00 ? 64 C CB ? 67 M HN 16659 4 55 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 70 70 THR H H 1 100.00 20.00 ? 64 C CB ? 68 T HN 16659 4 56 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 71 71 SEP H H 1 100.00 20.00 ? 64 C CB ? 69 S HN 16659 4 57 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 73 73 PHE H H 1 100.00 20.00 ? 64 C CB ? 71 F HN 16659 4 58 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 74 74 ASN H H 1 18.29 0.80 ? 64 C CB ? 72 N HN 16659 4 59 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 76 76 LEU H H 1 32.38 1.29 ? 64 C CB ? 74 L HN 16659 4 60 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 77 77 THR H H 1 25.45 0.91 ? 64 C CB ? 75 T HN 16659 4 61 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 78 78 SEP H H 1 27.06 0.95 ? 64 C CB ? 76 S HN 16659 4 62 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 80 80 GLN H H 1 22.75 2.02 ? 64 C CB ? 78 Q HN 16659 4 63 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 81 81 THR H H 1 29.92 0.99 ? 64 C CB ? 79 T HN 16659 4 64 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 82 82 SEP H H 1 19.58 0.80 ? 64 C CB ? 80 S HN 16659 4 65 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 84 84 PHE H H 1 27.39 1.71 ? 64 C CB ? 82 F HN 16659 4 66 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 86 86 LYS H H 1 25.82 1.13 ? 64 C CB ? 84 K HN 16659 4 67 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 87 87 SER H H 1 30.19 2.87 ? 64 C CB ? 85 S HN 16659 4 68 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 89 89 VAL H H 1 17.01 0.25 ? 64 C CB ? 87 V HN 16659 4 69 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 90 90 LYS H H 1 20.69 0.23 ? 64 C CB ? 88 K HN 16659 4 70 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 91 91 ARG H H 1 23.78 0.67 ? 64 C CB ? 89 R HN 16659 4 71 ? 5 1 5 66 66 X CB C 12 ? 5 1 5 92 92 THR H H 1 14.46 0.13 ? 64 C CB ? 90 T HN 16659 4 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 13 'pseudo3D NH R2 for PRE' 7 $sample_7 isotropic 16659 4 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 4 stop_ save_ save_Paramagnetic_relaxation_enhancement_data_P83X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_P83X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 5 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_P83X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 3 3 MET H H 1 31.31 2.54 ? 83 C CB ? 1 M HN 16659 5 2 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 4 4 THR H H 1 8.07 0.19 ? 83 C CB ? 2 T HN 16659 5 3 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 6 6 SER H H 1 11.28 0.17 ? 83 C CB ? 4 S HN 16659 5 4 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 7 7 TPO H H 1 7.37 0.52 ? 83 C CB ? 5 T HN 16659 5 5 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 10 10 ARG H H 1 16.31 0.23 ? 83 C CB ? 8 R HN 16659 5 6 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 11 11 SER H H 1 23.79 0.94 ? 83 C CB ? 9 S HN 16659 5 7 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 12 12 ARG H H 1 35.35 1.20 ? 83 C CB ? 10 R HN 16659 5 8 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 13 13 GLY H H 1 32.78 0.64 ? 83 C CB ? 11 G HN 16659 5 9 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 14 14 THR H H 1 19.92 0.38 ? 83 C CB ? 12 T HN 16659 5 10 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 15 15 ARG H H 1 24.21 0.53 ? 83 C CB ? 13 R HN 16659 5 11 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 16 16 TYR H H 1 20.22 0.25 ? 83 C CB ? 14 Y HN 16659 5 12 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 17 17 LEU H H 1 21.51 0.27 ? 83 C CB ? 15 L HN 16659 5 13 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 18 18 ALA H H 1 16.35 0.20 ? 83 C CB ? 16 A HN 16659 5 14 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 19 19 GLN H H 1 13.93 0.18 ? 83 C CB ? 17 Q HN 16659 5 15 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 21 21 SER H H 1 16.82 0.36 ? 83 C CB ? 19 S HN 16659 5 16 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 22 22 GLY H H 1 20.70 0.58 ? 83 C CB ? 20 G HN 16659 5 17 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 23 23 ASN H H 1 21.16 0.99 ? 83 C CB ? 21 N HN 16659 5 18 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 24 24 THR H H 1 19.26 0.83 ? 83 C CB ? 22 T HN 16659 5 19 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 25 25 SER H H 1 28.50 0.91 ? 83 C CB ? 23 S HN 16659 5 20 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 26 26 SER H H 1 36.54 2.98 ? 83 C CB ? 24 S HN 16659 5 21 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 27 27 SER H H 1 23.76 0.94 ? 83 C CB ? 25 S HN 16659 5 22 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 28 28 ALA H H 1 15.35 0.22 ? 83 C CB ? 26 A HN 16659 5 23 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 29 29 LEU H H 1 8.53 0.14 ? 83 C CB ? 27 L HN 16659 5 24 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 30 30 MET H H 1 9.77 0.16 ? 83 C CB ? 28 M HN 16659 5 25 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 31 31 GLN H H 1 12.94 0.18 ? 83 C CB ? 29 Q HN 16659 5 26 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 32 32 GLY H H 1 14.36 0.28 ? 83 C CB ? 30 G HN 16659 5 27 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 33 33 GLN H H 1 4.02 0.36 ? 83 C CB ? 31 Q HN 16659 5 28 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 34 34 LYS H H 1 8.76 0.17 ? 83 C CB ? 32 K HN 16659 5 29 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 35 35 TPO H H 1 2.62 0.37 ? 83 C CB ? 33 T HN 16659 5 30 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 37 37 GLN H H 1 15.20 0.24 ? 83 C CB ? 35 Q HN 16659 5 31 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 38 38 LYS H H 1 8.80 0.20 ? 83 C CB ? 36 K HN 16659 5 32 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 40 40 SER H H 1 18.24 0.29 ? 83 C CB ? 38 S HN 16659 5 33 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 41 41 GLN H H 1 19.47 0.54 ? 83 C CB ? 39 Q HN 16659 5 34 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 42 42 ASN H H 1 20.48 0.52 ? 83 C CB ? 40 N HN 16659 5 35 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 43 43 LEU H H 1 13.29 0.20 ? 83 C CB ? 41 L HN 16659 5 36 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 44 44 VAL H H 1 9.26 0.17 ? 83 C CB ? 42 V HN 16659 5 37 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 46 46 VAL H H 1 15.95 0.28 ? 83 C CB ? 44 V HN 16659 5 38 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 47 47 TPO H H 1 3.67 0.45 ? 83 C CB ? 45 T HN 16659 5 39 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 49 49 SER H H 1 22.88 1.22 ? 83 C CB ? 47 S HN 16659 5 40 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 50 50 THR H H 1 19.21 1.09 ? 83 C CB ? 48 T HN 16659 5 41 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 51 51 THR H H 1 19.06 0.84 ? 83 C CB ? 49 T HN 16659 5 42 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 52 52 LYS H H 1 20.92 0.81 ? 83 C CB ? 50 K HN 16659 5 43 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 53 53 SER H H 1 22.34 1.26 ? 83 C CB ? 51 S HN 16659 5 44 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 54 54 PHE H H 1 34.65 0.99 ? 83 C CB ? 52 F HN 16659 5 45 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 55 55 LYS H H 1 22.59 0.57 ? 83 C CB ? 53 K HN 16659 5 46 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 56 56 ASN H H 1 31.75 0.98 ? 83 C CB ? 54 N HN 16659 5 47 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 57 57 ALA H H 1 19.38 0.27 ? 83 C CB ? 55 A HN 16659 5 48 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 59 59 LEU H H 1 22.77 0.29 ? 83 C CB ? 57 L HN 16659 5 49 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 60 60 LEU H H 1 22.22 0.30 ? 83 C CB ? 58 L HN 16659 5 50 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 61 61 ALA H H 1 21.91 0.30 ? 83 C CB ? 59 A HN 16659 5 51 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 64 64 ASN H H 1 26.78 0.99 ? 83 C CB ? 62 N HN 16659 5 52 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 65 65 SER H H 1 36.29 1.73 ? 83 C CB ? 63 S HN 16659 5 53 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 66 66 ASN H H 1 32.26 1.57 ? 83 C CB ? 64 N HN 16659 5 54 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 67 67 MET H H 1 26.51 0.54 ? 83 C CB ? 65 M HN 16659 5 55 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 68 68 GLY H H 1 22.20 4.87 ? 83 C CB ? 66 G HN 16659 5 56 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 69 69 MET H H 1 23.55 0.27 ? 83 C CB ? 67 M HN 16659 5 57 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 70 70 THR H H 1 24.38 0.54 ? 83 C CB ? 68 T HN 16659 5 58 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 71 71 SEP H H 1 18.07 0.41 ? 83 C CB ? 69 S HN 16659 5 59 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 73 73 PHE H H 1 100.00 20.00 ? 83 C CB ? 71 F HN 16659 5 60 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 74 74 ASN H H 1 17.73 0.66 ? 83 C CB ? 72 N HN 16659 5 61 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 75 75 GLY H H 1 32.29 1.94 ? 83 C CB ? 73 G HN 16659 5 62 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 76 76 LEU H H 1 25.66 0.59 ? 83 C CB ? 74 L HN 16659 5 63 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 77 77 THR H H 1 21.96 0.59 ? 83 C CB ? 75 T HN 16659 5 64 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 78 78 SEP H H 1 28.26 1.14 ? 83 C CB ? 76 S HN 16659 5 65 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 80 80 GLN H H 1 100.00 20.00 ? 83 C CB ? 78 Q HN 16659 5 66 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 81 81 THR H H 1 42.72 3.58 ? 83 C CB ? 79 T HN 16659 5 67 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 84 84 PHE H H 1 100.00 20.00 ? 83 C CB ? 82 F HN 16659 5 68 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 87 87 SER H H 1 100.00 20.00 ? 83 C CB ? 85 S HN 16659 5 69 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 89 89 VAL H H 1 100.00 20.00 ? 83 C CB ? 87 V HN 16659 5 70 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 90 90 LYS H H 1 5.10 1.31 ? 83 C CB ? 88 K HN 16659 5 71 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 91 91 ARG H H 1 11.12 2.93 ? 83 C CB ? 89 R HN 16659 5 72 ? 6 1 6 85 85 X CB C 12 ? 6 1 6 92 92 THR H H 1 4.40 0.56 ? 83 C CB ? 90 T HN 16659 5 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 14 'pseudo3D NH R2 for PRE' 8 $sample_8 isotropic 16659 5 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 5 stop_ save_ save_Paramagnetic_relaxation_enhancement_data_T90X _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode 'Paramagnetic_relaxation_enhancement_data_T90X' _Other_data_type_list.Entry_ID 16659 _Other_data_type_list.ID 6 _Other_data_type_list.Name 'Paramagnetic_relaxation_enhancement_data_T90X' _Other_data_type_list.Definition 'Paramagnetic relaxation enhancement data' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $sample_conditions_1 _Other_data_type_list.Details ; PRE was measured on 6 samples with individual cysteine residues at positions -1, 21, 38, 64, 83 and 90 labeled with nitroxide spin-label MTSL. The PRE was measured as difference of amide proton R2 rates between paramagnetic and diamagnetic samples. The diamagnetic samples were obtained by reduction of the paramagnetic sample with ascorbic acid. ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; loop_ _PRE.ID _PRE.Assembly_atom_ID_1 _PRE.Assembly_ID_1 _PRE.Entity_assembly_ID_1 _PRE.Entity_ID_1 _PRE.Comp_index_ID_1 _PRE.Seq_ID_1 _PRE.Comp_ID_1 _PRE.Atom_ID_1 _PRE.Atom_type_1 _PRE.Atom_isotope_number_1 _PRE.Assembly_atom_ID_2 _PRE.Assembly_ID_2 _PRE.Entity_assembly_ID_2 _PRE.Entity_ID_2 _PRE.Comp_index_ID_2 _PRE.Seq_ID_2 _PRE.Comp_ID_2 _PRE.Atom_ID_2 _PRE.Atom_type_2 _PRE.Atom_isotope_number_2 _PRE.Val _PRE.Val_err _PRE.Auth_entity_assembly_ID_1 _PRE.Auth_seq_ID_1 _PRE.Auth_comp_ID_1 _PRE.Auth_atom_ID_1 _PRE.Auth_entity_assembly_ID_2 _PRE.Auth_seq_ID_2 _PRE.Auth_comp_ID_2 _PRE.Auth_atom_ID_2 _PRE.Entry_ID _PRE.PRE_list_ID 1 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 3 3 MET H H 1 28.53 1.00 ? 90 C CB ? 1 M HN 16659 6 2 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 4 4 THR H H 1 8.68 0.15 ? 90 C CB ? 2 T HN 16659 6 3 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 6 6 SER H H 1 7.75 0.12 ? 90 C CB ? 4 S HN 16659 6 4 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 7 7 TPO H H 1 2.52 0.11 ? 90 C CB ? 5 T HN 16659 6 5 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 10 10 ARG H H 1 12.51 0.13 ? 90 C CB ? 8 R HN 16659 6 6 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 11 11 SER H H 1 25.49 0.56 ? 90 C CB ? 9 S HN 16659 6 7 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 12 12 ARG H H 1 28.51 0.67 ? 90 C CB ? 10 R HN 16659 6 8 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 13 13 GLY H H 1 23.11 0.26 ? 90 C CB ? 11 G HN 16659 6 9 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 14 14 THR H H 1 16.30 0.21 ? 90 C CB ? 12 T HN 16659 6 10 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 15 15 ARG H H 1 20.38 0.26 ? 90 C CB ? 13 R HN 16659 6 11 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 16 16 TYR H H 1 14.27 0.14 ? 90 C CB ? 14 Y HN 16659 6 12 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 17 17 LEU H H 1 13.56 0.14 ? 90 C CB ? 15 L HN 16659 6 13 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 18 18 ALA H H 1 10.50 0.12 ? 90 C CB ? 16 A HN 16659 6 14 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 19 19 GLN H H 1 9.68 0.12 ? 90 C CB ? 17 Q HN 16659 6 15 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 21 21 SER H H 1 14.49 0.24 ? 90 C CB ? 19 S HN 16659 6 16 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 22 22 GLY H H 1 21.49 0.33 ? 90 C CB ? 20 G HN 16659 6 17 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 23 23 ASN H H 1 22.52 0.50 ? 90 C CB ? 21 N HN 16659 6 18 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 24 24 THR H H 1 24.40 0.53 ? 90 C CB ? 22 T HN 16659 6 19 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 25 25 SER H H 1 27.07 0.48 ? 90 C CB ? 23 S HN 16659 6 20 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 26 26 SER H H 1 44.64 1.60 ? 90 C CB ? 24 S HN 16659 6 21 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 27 27 SER H H 1 26.23 0.63 ? 90 C CB ? 25 S HN 16659 6 22 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 28 28 ALA H H 1 13.65 0.13 ? 90 C CB ? 26 A HN 16659 6 23 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 29 29 LEU H H 1 6.03 0.11 ? 90 C CB ? 27 L HN 16659 6 24 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 30 30 MET H H 1 6.99 0.12 ? 90 C CB ? 28 M HN 16659 6 25 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 31 31 GLN H H 1 10.54 0.12 ? 90 C CB ? 29 Q HN 16659 6 26 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 32 32 GLY H H 1 11.83 0.18 ? 90 C CB ? 30 G HN 16659 6 27 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 33 33 GLN H H 1 6.75 0.14 ? 90 C CB ? 31 Q HN 16659 6 28 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 34 34 LYS H H 1 2.14 0.13 ? 90 C CB ? 32 K HN 16659 6 29 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 35 35 TPO H H 1 11.44 0.15 ? 90 C CB ? 33 T HN 16659 6 30 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 37 37 GLN H H 1 7.28 0.13 ? 90 C CB ? 35 Q HN 16659 6 31 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 38 38 LYS H H 1 9.20 0.13 ? 90 C CB ? 36 K HN 16659 6 32 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 40 40 SER H H 1 15.02 0.17 ? 90 C CB ? 38 S HN 16659 6 33 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 41 41 GLN H H 1 7.28 1.01 ? 90 C CB ? 39 Q HN 16659 6 34 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 42 42 ASN H H 1 19.07 0.32 ? 90 C CB ? 40 N HN 16659 6 35 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 43 43 LEU H H 1 9.02 0.13 ? 90 C CB ? 41 L HN 16659 6 36 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 44 44 VAL H H 1 6.46 0.12 ? 90 C CB ? 42 V HN 16659 6 37 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 46 46 VAL H H 1 10.25 0.18 ? 90 C CB ? 44 V HN 16659 6 38 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 47 47 TPO H H 1 4.68 0.30 ? 90 C CB ? 45 T HN 16659 6 39 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 49 49 SER H H 1 16.86 0.60 ? 90 C CB ? 47 S HN 16659 6 40 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 50 50 THR H H 1 15.80 0.60 ? 90 C CB ? 48 T HN 16659 6 41 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 51 51 THR H H 1 16.31 0.49 ? 90 C CB ? 49 T HN 16659 6 42 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 52 52 LYS H H 1 16.70 0.48 ? 90 C CB ? 50 K HN 16659 6 43 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 53 53 SER H H 1 22.46 0.70 ? 90 C CB ? 51 S HN 16659 6 44 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 54 54 PHE H H 1 20.18 0.48 ? 90 C CB ? 52 F HN 16659 6 45 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 55 55 LYS H H 1 17.13 0.30 ? 90 C CB ? 53 K HN 16659 6 46 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 56 56 ASN H H 1 21.22 0.50 ? 90 C CB ? 54 N HN 16659 6 47 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 57 57 ALA H H 1 12.25 0.15 ? 90 C CB ? 55 A HN 16659 6 48 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 60 60 LEU H H 1 12.07 0.15 ? 90 C CB ? 58 L HN 16659 6 49 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 61 61 ALA H H 1 14.06 0.13 ? 90 C CB ? 59 A HN 16659 6 50 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 64 64 ASN H H 1 23.79 0.47 ? 90 C CB ? 62 N HN 16659 6 51 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 65 65 SER H H 1 27.62 0.56 ? 90 C CB ? 63 S HN 16659 6 52 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 66 66 ASN H H 1 28.06 0.58 ? 90 C CB ? 64 N HN 16659 6 53 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 67 67 MET H H 1 16.46 0.20 ? 90 C CB ? 65 M HN 16659 6 54 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 68 68 GLY H H 1 9.92 1.01 ? 90 C CB ? 66 G HN 16659 6 55 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 69 69 MET H H 1 18.77 0.34 ? 90 C CB ? 67 M HN 16659 6 56 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 70 70 THR H H 1 12.82 0.23 ? 90 C CB ? 68 T HN 16659 6 57 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 71 71 SEP H H 1 10.20 0.23 ? 90 C CB ? 69 S HN 16659 6 58 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 74 74 ASN H H 1 17.50 0.30 ? 90 C CB ? 72 N HN 16659 6 59 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 75 75 GLY H H 1 20.65 0.50 ? 90 C CB ? 73 G HN 16659 6 60 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 76 76 LEU H H 1 15.79 0.19 ? 90 C CB ? 74 L HN 16659 6 61 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 77 77 THR H H 1 12.12 0.20 ? 90 C CB ? 75 T HN 16659 6 62 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 78 78 SEP H H 1 11.69 0.22 ? 90 C CB ? 76 S HN 16659 6 63 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 80 80 GLN H H 1 33.57 1.22 ? 90 C CB ? 78 Q HN 16659 6 64 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 81 81 THR H H 1 23.29 0.38 ? 90 C CB ? 79 T HN 16659 6 65 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 82 82 SEP H H 1 20.75 0.64 ? 90 C CB ? 80 S HN 16659 6 66 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 84 84 PHE H H 1 15.72 0.48 ? 90 C CB ? 82 F HN 16659 6 67 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 86 86 LYS H H 1 46.33 2.56 ? 90 C CB ? 84 K HN 16659 6 68 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 87 87 SER H H 1 100.00 20.00 ? 90 C CB ? 85 S HN 16659 6 69 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 89 89 VAL H H 1 27.06 0.53 ? 90 C CB ? 87 V HN 16659 6 70 ? 7 1 7 92 92 X CB C 12 ? 7 1 7 90 90 LYS H H 1 100.00 20.00 ? 90 C CB ? 88 K HN 16659 6 stop_ ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 15 'pseudo3D NH R2 for PRE' 9 $sample_9 isotropic 16659 6 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 2 $NMRPipe . . 16659 6 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 16659 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description 'Spectrum with and without presaturation' _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 8 'pseudo3D 1H-15N hetNOE' . . . 16659 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 2 $NMRPipe . . 16659 1 4 $Fuda . . 16659 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 MET H H 1 . 1 1 3 3 MET N N 15 -1.278 0.246 . . . 1 M HN . 1 M N 16659 1 2 . 1 1 4 4 THR H H 1 . 1 1 4 4 THR N N 15 -0.725 0.053 . . . 2 T HN . 2 T N 16659 1 3 . 1 1 6 6 SER H H 1 . 1 1 6 6 SER N N 15 -0.289 0.036 . . . 4 S HN . 4 S N 16659 1 4 . 1 1 7 7 TPO H H 1 . 1 1 7 7 TPO N N 15 -0.066 0.024 . . . 5 T HN . 5 T N 16659 1 5 . 1 1 10 10 ARG H H 1 . 1 1 10 10 ARG N N 15 -0.077 0.073 . . . 8 R HN . 8 R N 16659 1 6 . 1 1 11 11 SER H H 1 . 1 1 11 11 SER N N 15 0.101 0.047 . . . 9 S HN . 9 S N 16659 1 7 . 1 1 12 12 ARG H H 1 . 1 1 12 12 ARG N N 15 0.114 0.067 . . . 10 R HN . 10 R N 16659 1 8 . 1 1 13 13 GLY H H 1 . 1 1 13 13 GLY N N 15 -0.039 0.032 . . . 11 G HN . 11 G N 16659 1 9 . 1 1 14 14 THR H H 1 . 1 1 14 14 THR N N 15 0.115 0.043 . . . 12 T HN . 12 T N 16659 1 10 . 1 1 15 15 ARG H H 1 . 1 1 15 15 ARG N N 15 -0.019 0.044 . . . 13 R HN . 13 R N 16659 1 11 . 1 1 16 16 TYR H H 1 . 1 1 16 16 TYR N N 15 0.198 0.046 . . . 14 Y HN . 14 Y N 16659 1 12 . 1 1 17 17 LEU H H 1 . 1 1 17 17 LEU N N 15 0.116 0.040 . . . 15 L HN . 15 L N 16659 1 13 . 1 1 18 18 ALA H H 1 . 1 1 18 18 ALA N N 15 0.057 0.029 . . . 16 A HN . 16 A N 16659 1 14 . 1 1 19 19 GLN H H 1 . 1 1 19 19 GLN N N 15 -0.100 0.038 . . . 17 Q HN . 17 Q N 16659 1 15 . 1 1 21 21 SER H H 1 . 1 1 21 21 SER N N 15 -0.253 0.060 . . . 19 S HN . 19 S N 16659 1 16 . 1 1 22 22 GLY H H 1 . 1 1 22 22 GLY N N 15 -0.260 0.054 . . . 20 G HN . 20 G N 16659 1 17 . 1 1 23 23 ASN H H 1 . 1 1 23 23 ASN N N 15 -0.254 0.075 . . . 21 N HN . 21 N N 16659 1 18 . 1 1 24 24 THR H H 1 . 1 1 24 24 THR N N 15 -0.356 0.060 . . . 22 T HN . 22 T N 16659 1 19 . 1 1 25 25 SER H H 1 . 1 1 25 25 SER N N 15 -0.132 0.048 . . . 23 S HN . 23 S N 16659 1 20 . 1 1 26 26 SER H H 1 . 1 1 26 26 SER N N 15 -0.379 0.097 . . . 24 S HN . 24 S N 16659 1 21 . 1 1 27 27 SER H H 1 . 1 1 27 27 SER N N 15 -0.036 0.043 . . . 25 S HN . 25 S N 16659 1 22 . 1 1 28 28 ALA H H 1 . 1 1 28 28 ALA N N 15 -0.015 0.030 . . . 26 A HN . 26 A N 16659 1 23 . 1 1 29 29 LEU H H 1 . 1 1 29 29 LEU N N 15 -0.108 0.028 . . . 27 L HN . 27 L N 16659 1 24 . 1 1 30 30 MET H H 1 . 1 1 30 30 MET N N 15 0.001 0.028 . . . 28 M HN . 28 M N 16659 1 25 . 1 1 31 31 GLN H H 1 . 1 1 31 31 GLN N N 15 -0.157 0.029 . . . 29 Q HN . 29 Q N 16659 1 26 . 1 1 32 32 GLY H H 1 . 1 1 32 32 GLY N N 15 -0.052 0.041 . . . 30 G HN . 30 G N 16659 1 27 . 1 1 33 33 GLN H H 1 . 1 1 33 33 GLN N N 15 0.014 0.029 . . . 31 Q HN . 31 Q N 16659 1 28 . 1 1 34 34 LYS H H 1 . 1 1 34 34 LYS N N 15 0.007 0.031 . . . 32 K HN . 32 K N 16659 1 29 . 1 1 35 35 TPO H H 1 . 1 1 35 35 TPO N N 15 0.091 0.030 . . . 33 T HN . 33 T N 16659 1 30 . 1 1 37 37 GLN H H 1 . 1 1 37 37 GLN N N 15 0.211 0.036 . . . 35 Q HN . 35 Q N 16659 1 31 . 1 1 38 38 LYS H H 1 . 1 1 38 38 LYS N N 15 0.126 0.031 . . . 36 K HN . 36 K N 16659 1 32 . 1 1 40 40 SER H H 1 . 1 1 40 40 SER N N 15 -0.054 0.027 . . . 38 S HN . 38 S N 16659 1 33 . 1 1 41 41 GLN H H 1 . 1 1 41 41 GLN N N 15 -0.019 0.044 . . . 39 Q HN . 39 Q N 16659 1 34 . 1 1 42 42 ASN H H 1 . 1 1 42 42 ASN N N 15 0.020 0.039 . . . 40 N HN . 40 N N 16659 1 35 . 1 1 43 43 LEU H H 1 . 1 1 43 43 LEU N N 15 -0.129 0.029 . . . 41 L HN . 41 L N 16659 1 36 . 1 1 44 44 VAL H H 1 . 1 1 44 44 VAL N N 15 -0.100 0.025 . . . 42 V HN . 42 V N 16659 1 37 . 1 1 46 46 VAL H H 1 . 1 1 46 46 VAL N N 15 -0.008 0.035 . . . 44 V HN . 44 V N 16659 1 38 . 1 1 47 47 TPO H H 1 . 1 1 47 47 TPO N N 15 0.081 0.045 . . . 45 T HN . 45 T N 16659 1 39 . 1 1 49 49 SER H H 1 . 1 1 49 49 SER N N 15 0.200 0.067 . . . 47 S HN . 47 S N 16659 1 40 . 1 1 50 50 THR H H 1 . 1 1 50 50 THR N N 15 0.240 0.070 . . . 48 T HN . 48 T N 16659 1 41 . 1 1 51 51 THR H H 1 . 1 1 51 51 THR N N 15 0.131 0.061 . . . 49 T HN . 49 T N 16659 1 42 . 1 1 52 52 LYS H H 1 . 1 1 52 52 LYS N N 15 -0.013 0.049 . . . 50 K HN . 50 K N 16659 1 43 . 1 1 53 53 SER H H 1 . 1 1 53 53 SER N N 15 0.005 0.057 . . . 51 S HN . 51 S N 16659 1 44 . 1 1 54 54 PHE H H 1 . 1 1 54 54 PHE N N 15 -0.112 0.070 . . . 52 F HN . 52 F N 16659 1 45 . 1 1 55 55 LYS H H 1 . 1 1 55 55 LYS N N 15 0.084 0.053 . . . 53 K HN . 53 K N 16659 1 46 . 1 1 56 56 ASN H H 1 . 1 1 56 56 ASN N N 15 -0.121 0.071 . . . 54 N HN . 54 N N 16659 1 47 . 1 1 57 57 ALA H H 1 . 1 1 57 57 ALA N N 15 -0.035 0.024 . . . 55 A HN . 55 A N 16659 1 48 . 1 1 59 59 LEU H H 1 . 1 1 59 59 LEU N N 15 -0.250 0.034 . . . 57 L HN . 57 L N 16659 1 49 . 1 1 60 60 LEU H H 1 . 1 1 60 60 LEU N N 15 -0.065 0.031 . . . 58 L HN . 58 L N 16659 1 50 . 1 1 61 61 ALA H H 1 . 1 1 61 61 ALA N N 15 -0.181 0.030 . . . 59 A HN . 59 A N 16659 1 51 . 1 1 64 64 ASN H H 1 . 1 1 64 64 ASN N N 15 -0.078 0.051 . . . 62 N HN . 62 N N 16659 1 52 . 1 1 65 65 SER H H 1 . 1 1 65 65 SER N N 15 -0.097 0.051 . . . 63 S HN . 63 S N 16659 1 53 . 1 1 66 66 ASN H H 1 . 1 1 66 66 ASN N N 15 -0.034 0.048 . . . 64 N HN . 64 N N 16659 1 54 . 1 1 67 67 MET H H 1 . 1 1 67 67 MET N N 15 -0.097 0.032 . . . 65 M HN . 65 M N 16659 1 55 . 1 1 68 68 GLY H H 1 . 1 1 68 68 GLY N N 15 0.018 0.087 . . . 66 G HN . 66 G N 16659 1 56 . 1 1 69 69 MET H H 1 . 1 1 69 69 MET N N 15 0.077 0.038 . . . 67 M HN . 67 M N 16659 1 57 . 1 1 70 70 THR H H 1 . 1 1 70 70 THR N N 15 0.011 0.092 . . . 68 T HN . 68 T N 16659 1 58 . 1 1 71 71 SEP H H 1 . 1 1 71 71 SEP N N 15 0.031 0.051 . . . 69 S HN . 69 S N 16659 1 59 . 1 1 73 73 PHE H H 1 . 1 1 73 73 PHE N N 15 0.239 0.047 . . . 71 F HN . 71 F N 16659 1 60 . 1 1 74 74 ASN H H 1 . 1 1 74 74 ASN N N 15 0.055 0.059 . . . 72 N HN . 72 N N 16659 1 61 . 1 1 75 75 GLY H H 1 . 1 1 75 75 GLY N N 15 -0.108 0.080 . . . 73 G HN . 73 G N 16659 1 62 . 1 1 76 76 LEU H H 1 . 1 1 76 76 LEU N N 15 0.076 0.039 . . . 74 L HN . 74 L N 16659 1 63 . 1 1 77 77 THR H H 1 . 1 1 77 77 THR N N 15 0.175 0.115 . . . 75 T HN . 75 T N 16659 1 64 . 1 1 78 78 SEP H H 1 . 1 1 78 78 SEP N N 15 -0.063 0.130 . . . 76 S HN . 76 S N 16659 1 65 . 1 1 80 80 GLN H H 1 . 1 1 80 80 GLN N N 15 0.164 0.091 . . . 78 Q HN . 78 Q N 16659 1 66 . 1 1 81 81 ARG H H 1 . 1 1 81 81 ARG N N 15 -0.062 0.134 . . . 79 T HN . 79 T N 16659 1 67 . 1 1 82 82 SEP H H 1 . 1 1 82 82 SEP N N 15 0.179 0.196 . . . 80 S HN . 80 S N 16659 1 68 . 1 1 84 84 PHE H H 1 . 1 1 84 84 PHE N N 15 0.178 0.149 . . . 82 F HN . 82 F N 16659 1 69 . 1 1 86 86 LYS H H 1 . 1 1 86 86 LYS N N 15 0.080 0.114 . . . 84 K HN . 84 K N 16659 1 70 . 1 1 87 87 SER H H 1 . 1 1 87 87 SER N N 15 0.188 0.128 . . . 85 S HN . 85 S N 16659 1 71 . 1 1 89 89 VAL H H 1 . 1 1 89 89 VAL N N 15 -0.299 0.038 . . . 87 V HN . 87 V N 16659 1 72 . 1 1 90 90 LYS H H 1 . 1 1 90 90 LYS N N 15 -0.327 0.031 . . . 88 K HN . 88 K N 16659 1 73 . 1 1 91 91 ARG H H 1 . 1 1 91 91 ARG N N 15 -0.528 0.053 . . . 89 R HN . 89 R N 16659 1 74 . 1 1 92 92 THR H H 1 . 1 1 92 92 THR N N 15 -0.836 0.029 . . . 90 T HN . 90 T N 16659 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronuclear_T1_list_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronuclear_T1_list_1 _Heteronucl_T1_list.Entry_ID 16659 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 6 'pseudo3D 15N T1' . . . 16659 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 2 $NMRPipe . . 16659 1 4 $Fuda . . 16659 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 MET N N 15 0.755 0.025 . . 1 M NH 16659 1 2 . 1 1 4 4 THR N N 15 0.685 0.021 . . 2 T NH 16659 1 3 . 1 1 6 6 SER N N 15 0.593 0.007 . . 4 S NH 16659 1 4 . 1 1 7 7 TPO N N 15 0.518 0.006 . . 5 T NH 16659 1 5 . 1 1 10 10 ARG N N 15 0.533 0.013 . . 8 R NH 16659 1 6 . 1 1 11 11 SER N N 15 0.545 0.011 . . 9 S NH 16659 1 7 . 1 1 12 12 ARG N N 15 0.534 0.036 . . 10 R NH 16659 1 8 . 1 1 13 13 GLY N N 15 0.560 0.008 . . 11 G NH 16659 1 9 . 1 1 14 14 THR N N 15 0.557 0.013 . . 12 T NH 16659 1 10 . 1 1 15 15 ARG N N 15 0.500 0.015 . . 13 R NH 16659 1 11 . 1 1 16 16 TYR N N 15 0.503 0.008 . . 14 Y NH 16659 1 12 . 1 1 17 17 LEU N N 15 0.505 0.012 . . 15 L NH 16659 1 13 . 1 1 18 18 ALA N N 15 0.536 0.015 . . 16 A NH 16659 1 14 . 1 1 19 19 GLN N N 15 0.583 0.008 . . 17 Q NH 16659 1 15 . 1 1 21 21 SER N N 15 0.585 0.013 . . 19 S NH 16659 1 16 . 1 1 22 22 GLY N N 15 0.573 0.026 . . 20 G NH 16659 1 17 . 1 1 23 23 ASN N N 15 0.620 0.025 . . 21 N NH 16659 1 18 . 1 1 24 24 THR N N 15 0.604 0.026 . . 22 T NH 16659 1 19 . 1 1 25 25 SER N N 15 0.585 0.017 . . 23 S NH 16659 1 20 . 1 1 26 26 SER N N 15 0.618 0.036 . . 24 S NH 16659 1 21 . 1 1 27 27 SER N N 15 0.566 0.019 . . 25 S NH 16659 1 22 . 1 1 28 28 ALA N N 15 0.535 0.011 . . 26 A NH 16659 1 23 . 1 1 29 29 LEU N N 15 0.535 0.008 . . 27 L NH 16659 1 24 . 1 1 30 30 MET N N 15 0.537 0.008 . . 28 M NH 16659 1 25 . 1 1 31 31 GLN N N 15 0.551 0.015 . . 29 Q NH 16659 1 26 . 1 1 32 32 GLY N N 15 0.563 0.022 . . 30 G NH 16659 1 27 . 1 1 33 33 GLN N N 15 0.559 0.016 . . 31 Q NH 16659 1 28 . 1 1 34 34 LYS N N 15 0.553 0.009 . . 32 K NH 16659 1 29 . 1 1 35 35 TPO N N 15 0.516 0.005 . . 33 T NH 16659 1 30 . 1 1 37 37 GLN N N 15 0.523 0.008 . . 35 Q NH 16659 1 31 . 1 1 38 38 LYS N N 15 0.558 0.010 . . 36 K NH 16659 1 32 . 1 1 40 40 SER N N 15 0.546 0.021 . . 38 S NH 16659 1 33 . 1 1 41 41 GLN N N 15 0.570 0.018 . . 39 Q NH 16659 1 34 . 1 1 42 42 ASN N N 15 0.578 0.017 . . 40 N NH 16659 1 35 . 1 1 43 43 LEU N N 15 0.592 0.017 . . 41 L NH 16659 1 36 . 1 1 44 44 VAL N N 15 0.587 0.009 . . 42 V NH 16659 1 37 . 1 1 46 46 VAL N N 15 0.566 0.016 . . 44 V NH 16659 1 38 . 1 1 47 47 TPO N N 15 0.527 0.007 . . 45 T NH 16659 1 39 . 1 1 49 49 SER N N 15 0.495 0.011 . . 47 S NH 16659 1 40 . 1 1 50 50 THR N N 15 0.505 0.027 . . 48 T NH 16659 1 41 . 1 1 51 51 THR N N 15 0.565 0.031 . . 49 T NH 16659 1 42 . 1 1 52 52 LYS N N 15 0.543 0.027 . . 50 K NH 16659 1 43 . 1 1 53 53 SER N N 15 0.548 0.025 . . 51 S NH 16659 1 44 . 1 1 54 54 PHE N N 15 0.539 0.020 . . 52 F NH 16659 1 45 . 1 1 55 55 LYS N N 15 0.528 0.018 . . 53 K NH 16659 1 46 . 1 1 56 56 ASN N N 15 0.597 0.022 . . 54 N NH 16659 1 47 . 1 1 57 57 ALA N N 15 0.582 0.009 . . 55 A NH 16659 1 48 . 1 1 59 59 LEU N N 15 0.587 0.012 . . 57 L NH 16659 1 49 . 1 1 60 60 LEU N N 15 0.582 0.009 . . 58 L NH 16659 1 50 . 1 1 61 61 ALA N N 15 0.618 0.016 . . 59 A NH 16659 1 51 . 1 1 64 64 ASN N N 15 0.583 0.013 . . 62 N NH 16659 1 52 . 1 1 65 65 SER N N 15 0.550 0.018 . . 63 S NH 16659 1 53 . 1 1 66 66 ASN N N 15 0.567 0.022 . . 64 N NH 16659 1 54 . 1 1 67 67 MET N N 15 0.561 0.010 . . 65 M NH 16659 1 55 . 1 1 68 68 GLY N N 15 0.563 0.013 . . 66 G NH 16659 1 56 . 1 1 69 69 MET N N 15 0.551 0.016 . . 67 M NH 16659 1 57 . 1 1 70 70 THR N N 15 0.589 0.012 . . 68 T NH 16659 1 58 . 1 1 71 71 SEP N N 15 0.535 0.014 . . 69 S NH 16659 1 59 . 1 1 73 73 PHE N N 15 0.489 0.011 . . 71 F NH 16659 1 60 . 1 1 74 74 ASN N N 15 0.496 0.009 . . 72 N NH 16659 1 61 . 1 1 75 75 GLY N N 15 0.610 0.030 . . 73 G NH 16659 1 62 . 1 1 76 76 LEU N N 15 0.519 0.010 . . 74 L NH 16659 1 63 . 1 1 77 77 THR N N 15 0.573 0.029 . . 75 T NH 16659 1 64 . 1 1 78 78 SEP N N 15 0.582 0.031 . . 76 S NH 16659 1 65 . 1 1 80 80 GLN N N 15 0.496 0.014 . . 78 Q NH 16659 1 66 . 1 1 81 81 ARG N N 15 0.569 0.029 . . 79 T NH 16659 1 67 . 1 1 82 82 SEP N N 15 0.441 0.051 . . 80 S NH 16659 1 68 . 1 1 84 84 PHE N N 15 0.518 0.009 . . 82 F NH 16659 1 69 . 1 1 86 86 LYS N N 15 0.556 0.027 . . 84 K NH 16659 1 70 . 1 1 87 87 SER N N 15 0.602 0.072 . . 85 S NH 16659 1 71 . 1 1 89 89 VAL N N 15 0.578 0.014 . . 87 V NH 16659 1 72 . 1 1 90 90 LYS N N 15 0.557 0.011 . . 88 K NH 16659 1 73 . 1 1 91 91 ARG N N 15 0.653 0.023 . . 89 R NH 16659 1 74 . 1 1 92 92 THR N N 15 0.784 0.009 . . 90 T NH 16659 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronuclear_T2_list_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronuclear_T2_list_1 _Heteronucl_T2_list.Entry_ID 16659 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method n/a _Heteronucl_T2_list.Temp_control_method 'single scan interleaving' _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nz _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details 'Calculated from T1rho and T1 data.' _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 6 'pseudo3D 15N T1' . . . 16659 1 7 'pseudo3D 15N T1rho' . . . 16659 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 2 $NMRPipe . . 16659 1 4 $Fuda . . 16659 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 MET N N 15 0.419 0.043 . . . . 1 M NH 16659 1 2 . 1 1 4 4 THR N N 15 0.526 0.057 . . . . 2 T NH 16659 1 3 . 1 1 6 6 SER N N 15 0.361 0.016 . . . . 4 S NH 16659 1 4 . 1 1 7 7 TPO N N 15 0.305 0.011 . . . . 5 T NH 16659 1 5 . 1 1 10 10 ARG N N 15 0.276 0.022 . . . . 8 R NH 16659 1 6 . 1 1 11 11 SER N N 15 0.291 0.018 . . . . 9 S NH 16659 1 7 . 1 1 12 12 ARG N N 15 0.311 0.051 . . . . 10 R NH 16659 1 8 . 1 1 13 13 GLY N N 15 0.317 0.013 . . . . 11 G NH 16659 1 9 . 1 1 14 14 THR N N 15 0.255 0.014 . . . . 12 T NH 16659 1 10 . 1 1 15 15 ARG N N 15 0.242 0.011 . . . . 13 R NH 16659 1 11 . 1 1 16 16 TYR N N 15 0.240 0.014 . . . . 14 Y NH 16659 1 12 . 1 1 17 17 LEU N N 15 0.237 0.007 . . . . 15 L NH 16659 1 13 . 1 1 18 18 ALA N N 15 0.287 0.016 . . . . 16 A NH 16659 1 14 . 1 1 19 19 GLN N N 15 0.299 0.028 . . . . 17 Q NH 16659 1 15 . 1 1 21 21 SER N N 15 0.332 0.019 . . . . 19 S NH 16659 1 16 . 1 1 22 22 GLY N N 15 0.424 0.031 . . . . 20 G NH 16659 1 17 . 1 1 23 23 ASN N N 15 0.446 0.034 . . . . 21 N NH 16659 1 18 . 1 1 24 24 THR N N 15 0.321 0.022 . . . . 22 T NH 16659 1 19 . 1 1 25 25 SER N N 15 0.345 0.043 . . . . 23 S NH 16659 1 20 . 1 1 26 26 SER N N 15 0.305 0.033 . . . . 24 S NH 16659 1 21 . 1 1 27 27 SER N N 15 0.274 0.021 . . . . 25 S NH 16659 1 22 . 1 1 28 28 ALA N N 15 0.299 0.014 . . . . 26 A NH 16659 1 23 . 1 1 29 29 LEU N N 15 0.311 0.013 . . . . 27 L NH 16659 1 24 . 1 1 30 30 MET N N 15 0.299 0.029 . . . . 28 M NH 16659 1 25 . 1 1 31 31 GLN N N 15 0.304 0.025 . . . . 29 Q NH 16659 1 26 . 1 1 32 32 GLY N N 15 0.287 0.032 . . . . 30 G NH 16659 1 27 . 1 1 33 33 GLN N N 15 0.283 0.014 . . . . 31 Q NH 16659 1 28 . 1 1 34 34 LYS N N 15 0.269 0.023 . . . . 32 K NH 16659 1 29 . 1 1 35 35 TPO N N 15 0.218 0.010 . . . . 33 T NH 16659 1 30 . 1 1 37 37 GLN N N 15 0.223 0.010 . . . . 35 Q NH 16659 1 31 . 1 1 38 38 LYS N N 15 0.235 0.011 . . . . 36 K NH 16659 1 32 . 1 1 40 40 SER N N 15 0.264 0.004 . . . . 38 S NH 16659 1 33 . 1 1 41 41 GLN N N 15 0.268 0.023 . . . . 39 Q NH 16659 1 34 . 1 1 42 42 ASN N N 15 0.241 0.009 . . . . 40 N NH 16659 1 35 . 1 1 43 43 LEU N N 15 0.273 0.009 . . . . 41 L NH 16659 1 36 . 1 1 44 44 VAL N N 15 0.249 0.012 . . . . 42 V NH 16659 1 37 . 1 1 46 46 VAL N N 15 0.257 0.013 . . . . 44 V NH 16659 1 38 . 1 1 47 47 TPO N N 15 0.165 0.011 . . . . 45 T NH 16659 1 39 . 1 1 49 49 SER N N 15 0.201 0.017 . . . . 47 S NH 16659 1 40 . 1 1 50 50 THR N N 15 0.207 0.008 . . . . 48 T NH 16659 1 41 . 1 1 51 51 THR N N 15 0.203 0.012 . . . . 49 T NH 16659 1 42 . 1 1 52 52 LYS N N 15 0.217 0.010 . . . . 50 K NH 16659 1 43 . 1 1 53 53 SER N N 15 0.221 0.029 . . . . 51 S NH 16659 1 44 . 1 1 54 54 PHE N N 15 0.276 0.035 . . . . 52 F NH 16659 1 45 . 1 1 55 55 LYS N N 15 0.228 0.016 . . . . 53 K NH 16659 1 46 . 1 1 56 56 ASN N N 15 0.231 0.016 . . . . 54 N NH 16659 1 47 . 1 1 57 57 ALA N N 15 0.290 0.008 . . . . 55 A NH 16659 1 48 . 1 1 59 59 LEU N N 15 0.269 0.018 . . . . 57 L NH 16659 1 49 . 1 1 60 60 LEU N N 15 0.327 0.031 . . . . 58 L NH 16659 1 50 . 1 1 61 61 ALA N N 15 0.280 0.005 . . . . 59 A NH 16659 1 51 . 1 1 64 64 ASN N N 15 0.269 0.024 . . . . 62 N NH 16659 1 52 . 1 1 65 65 SER N N 15 0.330 0.024 . . . . 63 S NH 16659 1 53 . 1 1 66 66 ASN N N 15 0.310 0.022 . . . . 64 N NH 16659 1 54 . 1 1 67 67 MET N N 15 0.299 0.012 . . . . 65 M NH 16659 1 55 . 1 1 68 68 GLY N N 15 0.326 0.026 . . . . 66 G NH 16659 1 56 . 1 1 69 69 MET N N 15 0.359 0.052 . . . . 67 M NH 16659 1 57 . 1 1 70 70 THR N N 15 0.325 0.019 . . . . 68 T NH 16659 1 58 . 1 1 71 71 SEP N N 15 0.243 0.021 . . . . 69 S NH 16659 1 59 . 1 1 73 73 PHE N N 15 0.266 0.028 . . . . 71 F NH 16659 1 60 . 1 1 74 74 ASN N N 15 0.212 0.013 . . . . 72 N NH 16659 1 61 . 1 1 75 75 GLY N N 15 0.300 0.024 . . . . 73 G NH 16659 1 62 . 1 1 76 76 LEU N N 15 0.276 0.007 . . . . 74 L NH 16659 1 63 . 1 1 77 77 THR N N 15 0.308 0.046 . . . . 75 T NH 16659 1 64 . 1 1 78 78 SEP N N 15 0.261 0.046 . . . . 76 S NH 16659 1 65 . 1 1 80 80 GLN N N 15 0.269 0.018 . . . . 78 Q NH 16659 1 66 . 1 1 81 81 ARG N N 15 0.223 0.024 . . . . 79 T NH 16659 1 67 . 1 1 82 82 SEP N N 15 0.161 0.005 . . . . 80 S NH 16659 1 68 . 1 1 84 84 PHE N N 15 0.287 0.028 . . . . 82 F NH 16659 1 69 . 1 1 86 86 LYS N N 15 0.385 0.079 . . . . 84 K NH 16659 1 70 . 1 1 87 87 SER N N 15 0.329 0.068 . . . . 85 S NH 16659 1 71 . 1 1 89 89 VAL N N 15 0.382 0.035 . . . . 87 V NH 16659 1 72 . 1 1 90 90 LYS N N 15 0.424 0.020 . . . . 88 K NH 16659 1 73 . 1 1 91 91 ARG N N 15 0.431 0.030 . . . . 89 R NH 16659 1 74 . 1 1 92 92 THR N N 15 0.725 0.079 . . . . 90 T NH 16659 1 stop_ save_