data_16659 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment and structural characterization of intrinsically disordered CDK inhibitor phosphoSic1 from yeast ; _BMRB_accession_number 16659 _BMRB_flat_file_name bmr16659.str _Entry_type original _Submission_date 2009-12-30 _Accession_date 2009-12-30 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _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. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mittag Tanja . . 2 Choy Wing-Yiu . . 3 Marsh Joseph . . 4 Orlicky Stephen . . 5 Grishaev Alexander . . 6 Lin Hong . . 7 Sicheri Frank . . 8 Tyers Mike . . 9 Forman-Kay Julie D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 75 "13C chemical shifts" 171 "15N chemical shifts" 75 "T1 relaxation values" 74 "T2 relaxation values" 74 "residual dipolar couplings" 63 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'Residue 81 corrected to ARG in Het NOE, T1, and T2 save frames' 2010-05-05 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20399186 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mittag Tanja . . 2 Marsh Joseph . . 3 Grishaev Alexander . . 4 Orlicky Stephen . . 5 Lin Hong . . 6 Sicheri Frank . . 7 Tyers Mike . . 8 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U. S.)' _Journal_name_full 'Structure (Cambridge, MA, United States)' _Journal_volume 18 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 494 _Page_last 506 _Year 2010 _Details . loop_ _Keyword 'disordered protein' 'dynamic complex' 'fluctuating structure' 'multi-site phosphorylation' NMR SAXS stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_2 _Saveframe_category citation _Citation_full . _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 _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19008353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mittag Tanja . . 2 Orlicky Stephen . . 3 Choy Wing-Yiu . . 4 Tang Xiaojing . . 5 Lin Hong . . 6 Sicheri Frank . . 7 Kay Lewis . . 8 Tyers Mike D. . 9 Forman-Kay Julie D. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 105 _Journal_issue 46 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 17772 _Page_last 17777 _Year 2008 _Details . loop_ _Keyword disorder 'dynamic complex' 'multi-site phosphorylation' NMR 'protein interaction' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name pSic1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1 $pSic1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_2 _Saveframe_category molecular_system _Mol_system_name pSic1_G-1X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_G-1X $pSic1_G-1X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_3 _Saveframe_category molecular_system _Mol_system_name pSic1_N21X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_N21X $pSic1_N21X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_4 _Saveframe_category molecular_system _Mol_system_name pSic1_S38X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_S38X $pSic1_S38X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_5 _Saveframe_category molecular_system _Mol_system_name pSic1_N64X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_N64X $pSic1_N64X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_6 _Saveframe_category molecular_system _Mol_system_name pSic1_P83X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_P83X $pSic1_P83X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ save_assembly_7 _Saveframe_category molecular_system _Mol_system_name pSic1_T90X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label pSic1_T90X $pSic1_T90X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'binding to ubiquitin ligase SCF(Cdc4) through phosphorylated motifs' 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_pSic1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1 _Molecular_mass 10195 _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UNP P38634 SIC1_YEAST . . . . . stop_ save_ save_pSic1_G-1X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_G-1X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; XSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 X 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_pSic1_N21X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_N21X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGXTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 X 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_pSic1_S38X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_S38X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPX QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 X 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_pSic1_N64X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_N64X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSXMGMTXPFNGLTXPQ RXPFPKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 X 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_pSic1_P83X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_P83X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFXKSSVKRT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 X 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_pSic1_T90X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common pSic1_T90X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'is targeted to ubiquitin ligase SCF(Cdc4) upon phosphorylation' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSXPPRSRGTRYLAQP SGNTSSSALMQGQKXPQKPS QNLVPVXPSTTKSFKNAPLL APPNSNMGMTXPFNGLTXPQ RXPFPKSSVKRX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 THR 5 3 PRO 6 4 SER 7 5 TPO 8 6 PRO 9 7 PRO 10 8 ARG 11 9 SER 12 10 ARG 13 11 GLY 14 12 THR 15 13 ARG 16 14 TYR 17 15 LEU 18 16 ALA 19 17 GLN 20 18 PRO 21 19 SER 22 20 GLY 23 21 ASN 24 22 THR 25 23 SER 26 24 SER 27 25 SER 28 26 ALA 29 27 LEU 30 28 MET 31 29 GLN 32 30 GLY 33 31 GLN 34 32 LYS 35 33 TPO 36 34 PRO 37 35 GLN 38 36 LYS 39 37 PRO 40 38 SER 41 39 GLN 42 40 ASN 43 41 LEU 44 42 VAL 45 43 PRO 46 44 VAL 47 45 TPO 48 46 PRO 49 47 SER 50 48 THR 51 49 THR 52 50 LYS 53 51 SER 54 52 PHE 55 53 LYS 56 54 ASN 57 55 ALA 58 56 PRO 59 57 LEU 60 58 LEU 61 59 ALA 62 60 PRO 63 61 PRO 64 62 ASN 65 63 SER 66 64 ASN 67 65 MET 68 66 GLY 69 67 MET 70 68 THR 71 69 SEP 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SEP 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SEP 83 81 PRO 84 82 PHE 85 83 PRO 86 84 LYS 87 85 SER 88 86 SER 89 87 VAL 90 88 LYS 91 89 ARG 92 90 X stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_TPO _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOTHREONINE _BMRB_code . _PDB_code TPO _Standard_residue_derivative . _Molecular_mass 199.099 _Mol_paramagnetic . _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG2 CG2 C . 0 . ? OG1 OG1 O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB HB H . 0 . ? HG21 HG21 H . 0 . ? HG22 HG22 H . 0 . ? HG23 HG23 H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG2 ? ? SING CB OG1 ? ? SING CB HB ? ? SING CG2 HG21 ? ? SING CG2 HG22 ? ? SING CG2 HG23 ? ? SING OG1 P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_SEP _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common PHOSPHOSERINE _BMRB_code . _PDB_code SEP _Standard_residue_derivative . _Molecular_mass 185.072 _Mol_paramagnetic . _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 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? OG OG O . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB OG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING OG P ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ save_ save_chem_comp_X _Saveframe_category polymer_residue _Mol_type . _Name_common CYS-MTSL _BMRB_code . _PDB_code . _Standard_residue_derivative . _Molecular_mass . _Mol_paramagnetic . _Details . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $pSic1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_G-1X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_N21X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_S38X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_N64X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_P83X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $pSic1_T90X 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name _Details $pSic1 'recombinant technology' . 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.' $pSic1_G-1X 'recombinant technology' . 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.' $pSic1_N21X 'recombinant technology' . 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.' $pSic1_S38X 'recombinant technology' . 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.' $pSic1_N64X 'recombinant technology' . 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.' $pSic1_P83X 'recombinant technology' . 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.' $pSic1_T90X 'recombinant technology' . 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.' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'For assignment purposes' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1 0.5 mM '[U-13C; U-15N]' 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'For relaxation experiments' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'For measurement of RDCs' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' PEG(C12E5)/hexanol 0.08 v/v 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_G-1X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_N21X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_S38X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_N64X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_P83X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details 'For PRE experiments, 6 MTSL spin-labeled samples with single cysteine residues at positions -1, 21, 38, 64, 83 or 90.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $pSic1_T90X 0.5 mM [U-15N] 'potassium phosphate' 50 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' EDTA 1 mM 'natural abundance' DSS 1 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ENSEMBLE _Saveframe_category software _Name ENSEMBLE _Version . loop_ _Vendor _Address _Electronic_address 'Marsh, Choy, Forman-Kay' . . stop_ loop_ _Task 'ensemble generation' stop_ _Details 'Program for generation of disordered protein ensembles restrained by experimental NMR and SAXS data' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_Fuda _Saveframe_category software _Name FuDA _Version . loop_ _Vendor _Address _Electronic_address 'Kristensen and Hansen' . . stop_ loop_ _Task 'peak integration' 'RDC analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_C(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_pseudo3D_15N_T1_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D 15N T1' _Sample_label $sample_2 save_ save_pseudo3D_15N_T1rho_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D 15N T1rho' _Sample_label $sample_2 save_ save_pseudo3D_1H-15N_hetNOE_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D 1H-15N hetNOE' _Sample_label $sample_2 save_ save_2D_1H-15N_IPAP_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N IPAP' _Sample_label $sample_3 save_ save_pseudo3D_NH_R2_for_PRE_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_4 save_ save_pseudo3D_NH_R2_for_PRE_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_5 save_ save_pseudo3D_NH_R2_for_PRE_12 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_6 save_ save_pseudo3D_NH_R2_for_PRE_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_7 save_ save_pseudo3D_NH_R2_for_PRE_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_8 save_ save_pseudo3D_NH_R2_for_PRE_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'pseudo3D NH R2 for PRE' _Sample_label $sample_9 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'The same conditions were used in all samples.' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.2 . M pH 7.0 . pH pressure 1 . atm temperature 278 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCACB' '3D C(CO)NH' stop_ loop_ _Sample_label $sample_2 $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name pSic1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 3 MET H H 8.527 0.03 1 2 1 3 MET CA C 54.970 0.4 1 3 1 3 MET CB C 32.289 0.4 1 4 1 3 MET N N 122.280 0.4 1 5 2 4 THR H H 8.145 0.03 1 6 2 4 THR CA C 59.391 0.4 1 7 2 4 THR CB C 69.167 0.4 1 8 2 4 THR N N 118.662 0.4 1 9 3 5 PRO CA C 62.617 0.4 1 10 3 5 PRO CB C 31.889 0.4 1 11 4 6 SER H H 8.381 0.03 1 12 4 6 SER CA C 58.046 0.4 1 13 4 6 SER CB C 63.434 0.4 1 14 4 6 SER N N 117.473 0.4 1 15 5 7 TPO H H 9.035 0.03 1 16 5 7 TPO CA C 60.188 0.4 1 17 5 7 TPO CB C 71.974 0.4 1 18 5 7 TPO N N 122.754 0.4 1 19 7 9 PRO CA C 62.616 0.4 1 20 7 9 PRO CB C 31.699 0.4 1 21 8 10 ARG H H 8.418 0.03 1 22 8 10 ARG CA C 55.679 0.4 1 23 8 10 ARG CB C 30.365 0.4 1 24 8 10 ARG N N 121.415 0.4 1 25 9 11 SER H H 8.269 0.03 1 26 9 11 SER CA C 57.797 0.4 1 27 9 11 SER CB C 63.286 0.4 1 28 9 11 SER N N 116.950 0.4 1 29 10 12 ARG H H 8.383 0.03 1 30 10 12 ARG CA C 55.269 0.4 1 31 10 12 ARG CB C 31.975 0.4 1 32 10 12 ARG N N 123.367 0.4 1 33 11 13 GLY H H 8.331 0.03 1 34 11 13 GLY CA C 44.818 0.4 1 35 11 13 GLY N N 109.622 0.4 1 36 12 14 THR H H 8.012 0.03 1 37 12 14 THR CA C 61.796 0.4 1 38 12 14 THR CB C 69.272 0.4 1 39 12 14 THR N N 114.186 0.4 1 40 13 15 ARG H H 8.253 0.03 1 41 13 15 ARG CA C 55.891 0.4 1 42 13 15 ARG CB C 30.222 0.4 1 43 13 15 ARG N N 123.589 0.4 1 44 14 16 TYR H H 8.096 0.03 1 45 14 16 TYR CA C 57.469 0.4 1 46 14 16 TYR CB C 38.295 0.4 1 47 14 16 TYR N N 121.608 0.4 1 48 15 17 LEU H H 7.909 0.03 1 49 15 17 LEU CA C 54.165 0.4 1 50 15 17 LEU CB C 42.183 0.4 1 51 15 17 LEU N N 124.969 0.4 1 52 16 18 ALA H H 8.069 0.03 1 53 16 18 ALA CA C 51.845 0.4 1 54 16 18 ALA CB C 18.763 0.4 1 55 16 18 ALA N N 125.303 0.4 1 56 17 19 GLN H H 8.222 0.03 1 57 17 19 GLN CA C 53.051 0.4 1 58 17 19 GLN CB C 28.593 0.4 1 59 17 19 GLN N N 120.706 0.4 1 60 18 20 PRO CA C 62.737 0.4 1 61 18 20 PRO CB C 31.747 0.4 1 62 19 21 SER H H 8.408 0.03 1 63 19 21 SER CA C 58.039 0.4 1 64 19 21 SER CB C 63.425 0.4 1 65 19 21 SER N N 116.468 0.4 1 66 20 22 GLY H H 8.351 0.03 1 67 20 22 GLY CA C 44.896 0.4 1 68 20 22 GLY N N 110.736 0.4 1 69 21 23 ASN H H 8.271 0.03 1 70 21 23 ASN CA C 52.802 0.4 1 71 21 23 ASN CB C 38.499 0.4 1 72 21 23 ASN N N 118.906 0.4 1 73 22 24 THR H H 8.161 0.03 1 74 22 24 THR CA C 61.478 0.4 1 75 22 24 THR CB C 69.214 0.4 1 76 22 24 THR N N 114.587 0.4 1 77 23 25 SER H H 8.305 0.03 1 78 23 25 SER CA C 58.213 0.4 1 79 23 25 SER CB C 63.189 0.4 1 80 23 25 SER N N 118.298 0.4 1 81 24 26 SER H H 8.333 0.03 1 82 24 26 SER CA C 58.329 0.4 1 83 24 26 SER CB C 63.157 0.4 1 84 24 26 SER N N 118.059 0.4 1 85 25 27 SER H H 8.226 0.03 1 86 25 27 SER CA C 58.329 0.4 1 87 25 27 SER CB C 63.157 0.4 1 88 25 27 SER N N 118.143 0.4 1 89 26 28 ALA H H 8.125 0.03 1 90 26 28 ALA CA C 52.572 0.4 1 91 26 28 ALA CB C 18.640 0.4 1 92 26 28 ALA N N 125.822 0.4 1 93 27 29 LEU H H 7.934 0.03 1 94 27 29 LEU CA C 54.959 0.4 1 95 27 29 LEU CB C 41.759 0.4 1 96 27 29 LEU N N 120.252 0.4 1 97 28 30 MET H H 8.090 0.03 1 98 28 30 MET CA C 54.995 0.4 1 99 28 30 MET CB C 32.208 0.4 1 100 28 30 MET N N 120.520 0.4 1 101 29 31 GLN H H 8.227 0.03 1 102 29 31 GLN CA C 55.720 0.4 1 103 29 31 GLN CB C 28.976 0.4 1 104 29 31 GLN N N 121.384 0.4 1 105 30 32 GLY H H 8.389 0.03 1 106 30 32 GLY CA C 44.859 0.4 1 107 30 32 GLY N N 110.453 0.4 1 108 31 33 GLN H H 8.096 0.03 1 109 31 33 GLN CA C 55.426 0.4 1 110 31 33 GLN CB C 29.358 0.4 1 111 31 33 GLN N N 119.769 0.4 1 112 32 34 LYS H H 8.284 0.03 1 113 32 34 LYS CA C 55.502 0.4 1 114 32 34 LYS CB C 32.891 0.4 1 115 32 34 LYS N N 123.661 0.4 1 116 33 35 TPO H H 9.384 0.03 1 117 33 35 TPO CA C 60.881 0.4 1 118 33 35 TPO CB C 71.752 0.4 1 119 33 35 TPO N N 124.407 0.4 1 120 34 36 PRO CA C 62.714 0.4 1 121 34 36 PRO CB C 31.868 0.4 1 122 35 37 GLN H H 8.453 0.03 1 123 35 37 GLN CA C 55.103 0.4 1 124 35 37 GLN CB C 29.259 0.4 1 125 35 37 GLN N N 121.722 0.4 1 126 36 38 LYS H H 8.434 0.03 1 127 36 38 LYS CA C 53.918 0.4 1 128 36 38 LYS CB C 31.942 0.4 1 129 36 38 LYS N N 124.997 0.4 1 130 37 39 PRO CA C 62.593 0.4 1 131 37 39 PRO CB C 31.781 0.4 1 132 38 40 SER H H 8.384 0.03 1 133 38 40 SER CA C 58.013 0.4 1 134 38 40 SER CB C 63.212 0.4 1 135 38 40 SER N N 116.450 0.4 1 136 39 41 GLN H H 8.365 0.03 1 137 39 41 GLN CA C 55.321 0.4 1 138 39 41 GLN CB C 29.288 0.4 1 139 39 41 GLN N N 122.162 0.4 1 140 40 42 ASN H H 8.362 0.03 1 141 40 42 ASN CA C 52.798 0.4 1 142 40 42 ASN CB C 38.295 0.4 1 143 40 42 ASN N N 119.844 0.4 1 144 41 43 LEU H H 8.168 0.03 1 145 41 43 LEU CA C 54.651 0.4 1 146 41 43 LEU CB C 41.803 0.4 1 147 41 43 LEU N N 122.868 0.4 1 148 42 44 VAL H H 8.048 0.03 1 149 42 44 VAL CA C 59.447 0.4 1 150 42 44 VAL CB C 32.206 0.4 1 151 42 44 VAL N N 123.492 0.4 1 152 43 45 PRO CA C 62.541 0.4 1 153 43 45 PRO CB C 31.867 0.4 1 154 44 46 VAL H H 8.158 0.03 1 155 44 46 VAL CA C 61.403 0.4 1 156 44 46 VAL CB C 32.673 0.4 1 157 44 46 VAL N N 121.257 0.4 1 158 45 47 TPO H H 8.978 0.03 1 159 45 47 TPO CA C 59.907 0.4 1 160 45 47 TPO CB C 71.186 0.4 1 161 45 47 TPO N N 124.126 0.4 1 162 46 48 PRO CA C 63.380 0.4 1 163 46 48 PRO CB C 31.944 0.4 1 164 47 49 SER H H 8.730 0.03 1 165 47 49 SER CA C 59.076 0.4 1 166 47 49 SER CB C 62.649 0.4 1 167 47 49 SER N N 117.328 0.4 1 168 48 50 THR H H 8.076 0.03 1 169 48 50 THR CA C 61.956 0.4 1 170 48 50 THR CB C 69.069 0.4 1 171 48 50 THR N N 115.713 0.4 1 172 49 51 THR H H 7.957 0.03 1 173 49 51 THR CA C 61.971 0.4 1 174 49 51 THR CB C 69.106 0.4 1 175 49 51 THR N N 116.663 0.4 1 176 50 52 LYS H H 8.172 0.03 1 177 50 52 LYS CA C 56.027 0.4 1 178 50 52 LYS CB C 32.564 0.4 1 179 50 52 LYS N N 124.007 0.4 1 180 51 53 SER H H 8.093 0.03 1 181 51 53 SER CA C 57.838 0.4 1 182 51 53 SER CB C 63.355 0.4 1 183 51 53 SER N N 116.730 0.4 1 184 52 54 PHE H H 8.167 0.03 1 185 52 54 PHE CA C 57.376 0.4 1 186 52 54 PHE CB C 39.103 0.4 1 187 52 54 PHE N N 122.572 0.4 1 188 53 55 LYS H H 8.081 0.03 1 189 53 55 LYS CA C 55.870 0.4 1 190 53 55 LYS CB C 32.748 0.4 1 191 53 55 LYS N N 122.908 0.4 1 192 54 56 ASN H H 8.185 0.03 1 193 54 56 ASN CA C 52.580 0.4 1 194 54 56 ASN CB C 38.563 0.4 1 195 54 56 ASN N N 119.451 0.4 1 196 55 57 ALA H H 8.067 0.03 1 197 55 57 ALA CA C 50.295 0.4 1 198 55 57 ALA CB C 17.747 0.4 1 199 55 57 ALA N N 125.639 0.4 1 200 56 58 PRO CA C 62.435 0.4 1 201 56 58 PRO CB C 31.695 0.4 1 202 57 59 LEU H H 8.241 0.03 1 203 57 59 LEU CA C 54.749 0.4 1 204 57 59 LEU CB C 41.952 0.4 1 205 57 59 LEU N N 122.557 0.4 1 206 58 60 LEU H H 8.122 0.03 1 207 58 60 LEU CA C 54.091 0.4 1 208 58 60 LEU CB C 42.003 0.4 1 209 58 60 LEU N N 123.839 0.4 1 210 59 61 ALA H H 8.137 0.03 1 211 59 61 ALA CA C 49.857 0.4 1 212 59 61 ALA CB C 17.819 0.4 1 213 59 61 ALA N N 126.693 0.4 1 214 61 63 PRO CA C 62.592 0.4 1 215 61 63 PRO CB C 31.650 0.4 1 216 62 64 ASN H H 8.445 0.03 1 217 62 64 ASN CA C 52.827 0.4 1 218 62 64 ASN CB C 38.345 0.4 1 219 62 64 ASN N N 118.672 0.4 1 220 63 65 SER H H 8.244 0.03 1 221 63 65 SER CA C 58.221 0.4 1 222 63 65 SER CB C 63.292 0.4 1 223 63 65 SER N N 116.505 0.4 1 224 64 66 ASN H H 8.426 0.03 1 225 64 66 ASN CA C 52.934 0.4 1 226 64 66 ASN CB C 38.141 0.4 1 227 64 66 ASN N N 120.517 0.4 1 228 65 67 MET H H 8.182 0.03 1 229 65 67 MET CA C 55.269 0.4 1 230 65 67 MET CB C 31.975 0.4 1 231 65 67 MET N N 120.238 0.4 1 232 66 68 GLY H H 8.347 0.03 1 233 66 68 GLY CA C 44.970 0.4 1 234 66 68 GLY N N 109.797 0.4 1 235 67 69 MET H H 8.036 0.03 1 236 67 69 MET CA C 54.938 0.4 1 237 67 69 MET CB C 32.608 0.4 1 238 67 69 MET N N 119.420 0.4 1 239 68 70 THR H H 8.111 0.03 1 240 68 70 THR CA C 61.329 0.4 1 241 68 70 THR CB C 69.477 0.4 1 242 68 70 THR N N 115.477 0.4 1 243 69 71 SEP H H 8.704 0.03 1 244 69 71 SEP CA C 55.887 0.4 1 245 69 71 SEP CB C 64.165 0.4 1 246 69 71 SEP N N 121.206 0.4 1 247 70 72 PRO CA C 62.847 0.4 1 248 70 72 PRO CB C 31.704 0.4 1 249 71 73 PHE H H 8.388 0.03 1 250 71 73 PHE CA C 57.436 0.4 1 251 71 73 PHE CB C 38.686 0.4 1 252 71 73 PHE N N 121.338 0.4 1 253 72 74 ASN H H 8.224 0.03 1 254 72 74 ASN CA C 52.493 0.4 1 255 72 74 ASN CB C 38.581 0.4 1 256 72 74 ASN N N 123.083 0.4 1 257 73 75 GLY H H 7.244 0.03 1 258 73 75 GLY CA C 44.949 0.4 1 259 73 75 GLY N N 108.321 0.4 1 260 74 76 LEU H H 7.969 0.03 1 261 74 76 LEU CA C 54.592 0.4 1 262 74 76 LEU CB C 41.943 0.4 1 263 74 76 LEU N N 121.235 0.4 1 264 75 77 THR H H 8.038 0.03 1 265 75 77 THR CA C 61.094 0.4 1 266 75 77 THR CB C 69.536 0.4 1 267 75 77 THR N N 114.868 0.4 1 268 76 78 SEP H H 8.626 0.03 1 269 76 78 SEP CA C 55.860 0.4 1 270 76 78 SEP CB C 64.163 0.4 1 271 76 78 SEP N N 120.705 0.4 1 272 77 79 PRO CA C 62.817 0.4 1 273 77 79 PRO CB C 31.771 0.4 1 274 78 80 GLN H H 8.401 0.03 1 275 78 80 GLN CA C 55.256 0.4 1 276 78 80 GLN CB C 30.891 0.4 1 277 78 80 GLN N N 121.000 0.4 1 278 79 81 ARG H H 8.355 0.03 1 279 79 81 ARG CA C 55.126 0.4 1 280 79 81 ARG CB C 30.895 0.4 1 281 79 81 ARG N N 123.848 0.4 1 282 80 82 SEP H H 8.825 0.03 1 283 80 82 SEP CA C 55.718 0.4 1 284 80 82 SEP CB C 64.085 0.4 1 285 80 82 SEP N N 120.042 0.4 1 286 81 83 PRO CA C 62.964 0.4 1 287 81 83 PRO CB C 31.579 0.4 1 288 82 84 PHE H H 8.024 0.03 1 289 82 84 PHE CA C 55.062 0.4 1 290 82 84 PHE CB C 38.350 0.4 1 291 82 84 PHE N N 120.453 0.4 1 292 83 85 PRO CA C 62.445 0.4 1 293 83 85 PRO CB C 31.689 0.4 1 294 84 86 LYS H H 8.496 0.03 1 295 84 86 LYS CA C 56.143 0.4 1 296 84 86 LYS CB C 32.558 0.4 1 297 84 86 LYS N N 122.496 0.4 1 298 85 87 SER H H 8.267 0.03 1 299 85 87 SER CA C 57.895 0.4 1 300 85 87 SER CB C 63.314 0.4 1 301 85 87 SER N N 116.466 0.4 1 302 86 88 SER H H 8.330 0.03 1 303 86 88 SER CA C 57.837 0.4 1 304 86 88 SER CB C 63.314 0.4 1 305 86 88 SER N N 118.502 0.4 1 306 87 89 VAL H H 7.971 0.03 1 307 87 89 VAL CA C 61.861 0.4 1 308 87 89 VAL CB C 32.282 0.4 1 309 87 89 VAL N N 122.213 0.4 1 310 88 90 LYS H H 8.332 0.03 1 311 88 90 LYS CA C 55.696 0.4 1 312 88 90 LYS CB C 32.670 0.4 1 313 88 90 LYS N N 126.530 0.4 1 314 89 91 ARG H H 8.442 0.03 1 315 89 91 ARG CA C 55.665 0.4 1 316 89 91 ARG CB C 30.528 0.4 1 317 89 91 ARG N N 124.574 0.4 1 318 90 92 THR H H 7.721 0.03 1 319 90 92 THR CA C 62.729 0.4 1 320 90 92 THR CB C 70.111 0.4 1 321 90 92 THR N N 120.822 0.4 1 stop_ save_ save_RDC_list_1 _Saveframe_category residual_dipolar_couplings loop_ _Sample_label $sample_3 stop_ loop_ _Residual_dipolar_coupling_ID _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name _Residual_dipolar_coupling_value _Software_label _Atom_one_mol_system_component_name _Atom_two_mol_system_component_name _Residual_dipolar_coupling_min_value _Residual_dipolar_coupling_max_value DHN 3 MET H 3 MET N -5.56 $NMRPipe ? ? . . DHN 4 THR H 4 THR N -5.64 $Fuda ? ? . . DHN 6 SER H 6 SER N -11.64 $Fuda ? ? . . DHN 7 TPO H 7 TPO N -14.99 $Fuda ? ? . . DHN 11 SER H 11 SER N -0.33 $Fuda ? ? . . DHN 12 ARG H 12 ARG N -10.35 $Fuda ? ? . . DHN 13 GLY H 13 GLY N -2.81 $Fuda ? ? . . DHN 14 THR H 14 THR N -4.95 $Fuda ? ? . . DHN 15 ARG H 15 ARG N -6.32 $Fuda ? ? . . DHN 16 TYR H 16 TYR N -2.68 $Fuda ? ? . . DHN 17 LEU H 17 LEU N -8.00 $Fuda ? ? . . DHN 18 ALA H 18 ALA N -7.01 $Fuda ? ? . . DHN 19 GLN H 19 GLN N -11.75 $Fuda ? ? . . DHN 21 SER H 21 SER N -9.45 $Fuda ? ? . . DHN 22 GLY H 22 GLY N -5.81 $Fuda ? ? . . DHN 24 THR H 24 THR N -3.08 $Fuda ? ? . . DHN 25 SER H 25 SER N -1.12 $Fuda ? ? . . DHN 27 SER H 27 SER N -8.09 $Fuda ? ? . . DHN 28 ALA H 28 ALA N 0.69 $Fuda ? ? . . DHN 29 LEU H 29 LEU N -0.60 $Fuda ? ? . . DHN 30 MET H 30 MET N -2.79 $Fuda ? ? . . DHN 31 GLN H 31 GLN N -3.96 $Fuda ? ? . . DHN 32 GLY H 32 GLY N -9.60 $Fuda ? ? . . DHN 33 GLN H 33 GLN N -14.13 $Fuda ? ? . . DHN 34 LYS H 34 LYS N -16.85 $Fuda ? ? . . DHN 35 TPO H 35 TPO N -15.84 $Fuda ? ? . . DHN 37 GLN H 37 GLN N -18.05 $Fuda ? ? . . DHN 38 LYS H 38 LYS N -23.59 $Fuda ? ? . . DHN 40 SER H 40 SER N -19.41 $Fuda ? ? . . DHN 41 GLN H 41 GLN N -12.36 $Fuda ? ? . . DHN 42 ASN H 42 ASN N -14.28 $Fuda ? ? . . DHN 43 LEU H 43 LEU N -13.43 $Fuda ? ? . . DHN 44 VAL H 44 VAL N -21.33 $Fuda ? ? . . DHN 46 VAL H 46 VAL N -20.75 $Fuda ? ? . . DHN 47 TPO H 47 TPO N -15.38 $Fuda ? ? . . DHN 50 THR H 50 THR N -2.27 $Fuda ? ? . . DHN 53 SER H 53 SER N -4.57 $Fuda ? ? . . DHN 57 ALA H 57 ALA N -17.08 $Fuda ? ? . . DHN 59 LEU H 59 LEU N -18.77 $Fuda ? ? . . DHN 60 LEU H 60 LEU N -13.55 $Fuda ? ? . . DHN 61 ALA H 61 ALA N -20.53 $Fuda ? ? . . DHN 64 ASN H 64 ASN N -13.52 $Fuda ? ? . . DHN 65 SER H 65 SER N -3.73 $Fuda ? ? . . DHN 66 ASN H 66 ASN N -4.15 $Fuda ? ? . . DHN 67 MET H 67 MET N 1.50 $Fuda ? ? . . DHN 68 GLY H 68 GLY N -5.59 $Fuda ? ? . . DHN 69 MET H 69 MET N -2.40 $Fuda ? ? . . DHN 70 THR H 70 THR N -10.09 $Fuda ? ? . . DHN 71 SEP H 71 SEP N -10.39 $Fuda ? ? . . DHN 73 PHE H 73 PHE N -13.51 $Fuda ? ? . . DHN 74 ASN H 74 ASN N -4.92 $Fuda ? ? . . DHN 75 GLY H 75 GLY N -3.20 $Fuda ? ? . . DHN 76 LEU H 76 LEU N -3.06 $Fuda ? ? . . DHN 77 THR H 77 THR N -12.48 $Fuda ? ? . . DHN 78 SEP H 78 SEP N -12.49 $Fuda ? ? . . DHN 80 GLN H 80 GLN N -10.35 $Fuda ? ? . . DHN 82 SEP H 82 SEP N -16.80 $Fuda ? ? . . DHN 84 PHE H 84 PHE N -11.67 $Fuda ? ? . . DHN 86 LYS H 86 LYS N -8.52 $Fuda ? ? . . DHN 89 VAL H 89 VAL N -3.42 $Fuda ? ? . . DHN 90 LYS H 90 LYS N -5.84 $Fuda ? ? . . DHN 91 ARG H 91 ARG N -5.79 $Fuda ? ? . . DHN 92 THR H 92 THR N -3.59 $Fuda ? ? . . stop_ _Details . _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Text_data_format . _Text_data . save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Software_label $NMRPipe $Fuda stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name pSic1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 3 MET N 0.755 0.025 2 4 THR N 0.685 0.021 3 6 SER N 0.593 0.007 4 7 TPO N 0.518 0.006 5 10 ARG N 0.533 0.013 6 11 SER N 0.545 0.011 7 12 ARG N 0.534 0.036 8 13 GLY N 0.560 0.008 9 14 THR N 0.557 0.013 10 15 ARG N 0.500 0.015 11 16 TYR N 0.503 0.008 12 17 LEU N 0.505 0.012 13 18 ALA N 0.536 0.015 14 19 GLN N 0.583 0.008 15 21 SER N 0.585 0.013 16 22 GLY N 0.573 0.026 17 23 ASN N 0.620 0.025 18 24 THR N 0.604 0.026 19 25 SER N 0.585 0.017 20 26 SER N 0.618 0.036 21 27 SER N 0.566 0.019 22 28 ALA N 0.535 0.011 23 29 LEU N 0.535 0.008 24 30 MET N 0.537 0.008 25 31 GLN N 0.551 0.015 26 32 GLY N 0.563 0.022 27 33 GLN N 0.559 0.016 28 34 LYS N 0.553 0.009 29 35 TPO N 0.516 0.005 30 37 GLN N 0.523 0.008 31 38 LYS N 0.558 0.010 32 40 SER N 0.546 0.021 33 41 GLN N 0.570 0.018 34 42 ASN N 0.578 0.017 35 43 LEU N 0.592 0.017 36 44 VAL N 0.587 0.009 37 46 VAL N 0.566 0.016 38 47 TPO N 0.527 0.007 39 49 SER N 0.495 0.011 40 50 THR N 0.505 0.027 41 51 THR N 0.565 0.031 42 52 LYS N 0.543 0.027 43 53 SER N 0.548 0.025 44 54 PHE N 0.539 0.020 45 55 LYS N 0.528 0.018 46 56 ASN N 0.597 0.022 47 57 ALA N 0.582 0.009 48 59 LEU N 0.587 0.012 49 60 LEU N 0.582 0.009 50 61 ALA N 0.618 0.016 51 64 ASN N 0.583 0.013 52 65 SER N 0.550 0.018 53 66 ASN N 0.567 0.022 54 67 MET N 0.561 0.010 55 68 GLY N 0.563 0.013 56 69 MET N 0.551 0.016 57 70 THR N 0.589 0.012 58 71 SEP N 0.535 0.014 59 73 PHE N 0.489 0.011 60 74 ASN N 0.496 0.009 61 75 GLY N 0.610 0.030 62 76 LEU N 0.519 0.010 63 77 THR N 0.573 0.029 64 78 SEP N 0.582 0.031 65 80 GLN N 0.496 0.014 66 81 ARG N 0.569 0.029 67 82 SEP N 0.441 0.051 68 84 PHE N 0.518 0.009 69 86 LYS N 0.556 0.027 70 87 SER N 0.602 0.072 71 89 VAL N 0.578 0.014 72 90 LYS N 0.557 0.011 73 91 ARG N 0.653 0.023 74 92 THR N 0.784 0.009 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'Calculated from T1rho and T1 data.' loop_ _Software_label $NMRPipe $Fuda stop_ loop_ _Sample_label $sample_2 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _T2_coherence_type Nz _T2_value_units s _Mol_system_component_name pSic1 _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 3 MET N 0.419 0.043 . . 2 4 THR N 0.526 0.057 . . 3 6 SER N 0.361 0.016 . . 4 7 TPO N 0.305 0.011 . . 5 10 ARG N 0.276 0.022 . . 6 11 SER N 0.291 0.018 . . 7 12 ARG N 0.311 0.051 . . 8 13 GLY N 0.317 0.013 . . 9 14 THR N 0.255 0.014 . . 10 15 ARG N 0.242 0.011 . . 11 16 TYR N 0.240 0.014 . . 12 17 LEU N 0.237 0.007 . . 13 18 ALA N 0.287 0.016 . . 14 19 GLN N 0.299 0.028 . . 15 21 SER N 0.332 0.019 . . 16 22 GLY N 0.424 0.031 . . 17 23 ASN N 0.446 0.034 . . 18 24 THR N 0.321 0.022 . . 19 25 SER N 0.345 0.043 . . 20 26 SER N 0.305 0.033 . . 21 27 SER N 0.274 0.021 . . 22 28 ALA N 0.299 0.014 . . 23 29 LEU N 0.311 0.013 . . 24 30 MET N 0.299 0.029 . . 25 31 GLN N 0.304 0.025 . . 26 32 GLY N 0.287 0.032 . . 27 33 GLN N 0.283 0.014 . . 28 34 LYS N 0.269 0.023 . . 29 35 TPO N 0.218 0.010 . . 30 37 GLN N 0.223 0.010 . . 31 38 LYS N 0.235 0.011 . . 32 40 SER N 0.264 0.004 . . 33 41 GLN N 0.268 0.023 . . 34 42 ASN N 0.241 0.009 . . 35 43 LEU N 0.273 0.009 . . 36 44 VAL N 0.249 0.012 . . 37 46 VAL N 0.257 0.013 . . 38 47 TPO N 0.165 0.011 . . 39 49 SER N 0.201 0.017 . . 40 50 THR N 0.207 0.008 . . 41 51 THR N 0.203 0.012 . . 42 52 LYS N 0.217 0.010 . . 43 53 SER N 0.221 0.029 . . 44 54 PHE N 0.276 0.035 . . 45 55 LYS N 0.228 0.016 . . 46 56 ASN N 0.231 0.016 . . 47 57 ALA N 0.290 0.008 . . 48 59 LEU N 0.269 0.018 . . 49 60 LEU N 0.327 0.031 . . 50 61 ALA N 0.280 0.005 . . 51 64 ASN N 0.269 0.024 . . 52 65 SER N 0.330 0.024 . . 53 66 ASN N 0.310 0.022 . . 54 67 MET N 0.299 0.012 . . 55 68 GLY N 0.326 0.026 . . 56 69 MET N 0.359 0.052 . . 57 70 THR N 0.325 0.019 . . 58 71 SEP N 0.243 0.021 . . 59 73 PHE N 0.266 0.028 . . 60 74 ASN N 0.212 0.013 . . 61 75 GLY N 0.300 0.024 . . 62 76 LEU N 0.276 0.007 . . 63 77 THR N 0.308 0.046 . . 64 78 SEP N 0.261 0.046 . . 65 80 GLN N 0.269 0.018 . . 66 81 ARG N 0.223 0.024 . . 67 82 SEP N 0.161 0.005 . . 68 84 PHE N 0.287 0.028 . . 69 86 LYS N 0.385 0.079 . . 70 87 SER N 0.329 0.068 . . 71 89 VAL N 0.382 0.035 . . 72 90 LYS N 0.424 0.020 . . 73 91 ARG N 0.431 0.030 . . 74 92 THR N 0.725 0.079 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Software_label $NMRPipe $Fuda stop_ loop_ _Experiment_label 'pseudo3D 1H-15N hetNOE' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name pSic1 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description 'Spectrum with and without presaturation' _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 3 MET -1.278 0.246 4 THR -0.725 0.053 6 SER -0.289 0.036 7 TPO -0.066 0.024 10 ARG -0.077 0.073 11 SER 0.101 0.047 12 ARG 0.114 0.067 13 GLY -0.039 0.032 14 THR 0.115 0.043 15 ARG -0.019 0.044 16 TYR 0.198 0.046 17 LEU 0.116 0.040 18 ALA 0.057 0.029 19 GLN -0.100 0.038 21 SER -0.253 0.060 22 GLY -0.260 0.054 23 ASN -0.254 0.075 24 THR -0.356 0.060 25 SER -0.132 0.048 26 SER -0.379 0.097 27 SER -0.036 0.043 28 ALA -0.015 0.030 29 LEU -0.108 0.028 30 MET 0.001 0.028 31 GLN -0.157 0.029 32 GLY -0.052 0.041 33 GLN 0.014 0.029 34 LYS 0.007 0.031 35 TPO 0.091 0.030 37 GLN 0.211 0.036 38 LYS 0.126 0.031 40 SER -0.054 0.027 41 GLN -0.019 0.044 42 ASN 0.020 0.039 43 LEU -0.129 0.029 44 VAL -0.100 0.025 46 VAL -0.008 0.035 47 TPO 0.081 0.045 49 SER 0.200 0.067 50 THR 0.240 0.070 51 THR 0.131 0.061 52 LYS -0.013 0.049 53 SER 0.005 0.057 54 PHE -0.112 0.070 55 LYS 0.084 0.053 56 ASN -0.121 0.071 57 ALA -0.035 0.024 59 LEU -0.250 0.034 60 LEU -0.065 0.031 61 ALA -0.181 0.030 64 ASN -0.078 0.051 65 SER -0.097 0.051 66 ASN -0.034 0.048 67 MET -0.097 0.032 68 GLY 0.018 0.087 69 MET 0.077 0.038 70 THR 0.011 0.092 71 SEP 0.031 0.051 73 PHE 0.239 0.047 74 ASN 0.055 0.059 75 GLY -0.108 0.080 76 LEU 0.076 0.039 77 THR 0.175 0.115 78 SEP -0.063 0.130 80 GLN 0.164 0.091 81 ARG -0.062 0.134 82 SEP 0.179 0.196 84 PHE 0.178 0.149 86 LYS 0.080 0.114 87 SER 0.188 0.128 89 VAL -0.299 0.038 90 LYS -0.327 0.031 91 ARG -0.528 0.053 92 THR -0.836 0.029 stop_ save_