data_16657 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment and structural characterization of intrinsically disordered CDK inhibitor Sic1 from yeast ; _BMRB_accession_number 16657 _BMRB_flat_file_name bmr16657.str _Entry_type original _Submission_date 2009-12-23 _Accession_date 2009-12-23 _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. We calculated three independent ensembles. For each ensemble, the conformers collectively agree with the experimental restraints. Ensemble 1: conformers 1-16, ensemble 2: conformers 17-29, ensemble 3: conformers 30-44. ; 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" 159 "13C chemical shifts" 263 "15N chemical shifts" 90 "T1 relaxation values" 71 "T2 relaxation values" 70 "residual dipolar couplings" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-08-16 update BMRB 'residue names corrected in T1, T2, and Het NOE save frames' 2010-05-05 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 16659 pSic1 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 Sic1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1 $Sic1 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function '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 Sic1_G-1X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_G-1X $Sic1_G-1X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '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 Sic1_N21X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_N21X $Sic1_N21X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '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 Sic1_S38X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_S38X $Sic1_S38X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '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 Sic1_N64X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_N64X $Sic1_N64X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '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 Sic1_P83X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_P83X $Sic1_P83X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function '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 Sic1_T90X _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sic1_T90X $Sic1_T90X stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic yes _System_thiol_state . loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell cycle progression' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Sic1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1 _Molecular_mass 9727.079 _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFPKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-07-08 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 100.00 100.00 5.40e-53 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 6.08e-53 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 5.40e-53 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 98.89 100.00 4.67e-52 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 5.40e-53 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 5.40e-53 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 98.89 100.00 4.31e-52 GB AJP40260 "Sic1p [Saccharomyces cerevisiae YJM1078]" 97.83 284 98.89 100.00 4.31e-52 GB AJV46162 "Sic1p [Saccharomyces cerevisiae YJM1083]" 97.83 284 98.89 98.89 3.79e-52 REF NP_013180 "cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 100.00 100.00 5.40e-53 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40" 97.83 284 100.00 100.00 5.40e-53 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 100.00 100.00 5.40e-53 stop_ save_ save_Sic1_G-1X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_G-1X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; XSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFPKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 100.00 100.00 3.93e-53 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 4.01e-53 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 3.93e-53 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 98.89 100.00 2.95e-52 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 3.93e-53 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 100.00 100.00 3.93e-53 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 98.89 100.00 3.17e-52 GB EDN59624 "substrate/subunit inhibitor of cyclin-dependent protein kinase [Saccharomyces cerevisiae YJM789]" 97.83 284 97.78 100.00 1.27e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 97.83 284 98.89 100.00 3.17e-52 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 97.83 284 100.00 100.00 3.93e-53 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 97.83 284 100.00 100.00 3.93e-53 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 100.00 100.00 3.93e-53 stop_ save_ save_Sic1_N21X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_N21X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGXTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFPKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 98.89 98.89 4.06e-52 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.28e-52 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 97.78 98.89 3.39e-51 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 97.78 98.89 3.64e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 97.83 284 97.78 98.89 3.64e-51 GB EDZ70684 "YLR079Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 97.83 284 97.78 98.89 3.64e-51 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 stop_ save_ save_Sic1_S38X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_S38X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPX QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFPKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 98.89 98.89 2.24e-52 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 2.72e-52 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 2.24e-52 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 97.78 98.89 1.60e-51 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 2.24e-52 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 2.24e-52 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 97.78 98.89 2.04e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 97.83 284 97.78 98.89 2.04e-51 GB EDZ70684 "YLR079Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 97.83 284 97.78 98.89 2.04e-51 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 2.24e-52 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 2.24e-52 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 2.24e-52 stop_ save_ save_Sic1_N64X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_N64X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSXMGMTSPFNGLTSPQ RSPFPKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 98.89 98.89 4.06e-52 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.28e-52 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 98.89 98.89 3.32e-52 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 4.06e-52 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 98.89 98.89 3.60e-52 GB EDN59624 "substrate/subunit inhibitor of cyclin-dependent protein kinase [Saccharomyces cerevisiae YJM789]" 97.83 284 97.78 98.89 1.38e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 97.83 284 98.89 98.89 3.60e-52 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 4.06e-52 stop_ save_ save_Sic1_P83X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_P83X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFXKSSVKRT ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 97.83 284 98.89 98.89 7.99e-52 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 7.82e-52 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 7.99e-52 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 97.83 285 97.78 98.89 5.10e-51 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 7.99e-52 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 97.83 284 98.89 98.89 7.99e-52 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 97.83 284 97.78 98.89 5.78e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 97.83 284 97.78 98.89 5.78e-51 GB EDZ70684 "YLR079Wp-like protein [Saccharomyces cerevisiae AWRI1631]" 97.83 284 97.78 98.89 5.78e-51 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 7.99e-52 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 7.99e-52 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 97.83 284 98.89 98.89 7.99e-52 stop_ save_ save_Sic1_T90X _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sic1_T90X _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Cyclin-dependent kinase inhibitor' 'regulation of cell-cycle progression' stop_ _Details . _Residue_count 92 _Mol_residue_sequence ; GSMTPSTPPRSRGTRYLAQP SGNTSSSALMQGQKTPQKPS QNLVPVTPSTTKSFKNAPLL APPNSNMGMTSPFNGLTSPQ RSPFPKSSVKRX ; 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 THR 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 THR 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 THR 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 SER 72 70 PRO 73 71 PHE 74 72 ASN 75 73 GLY 76 74 LEU 77 75 THR 78 76 SER 79 77 PRO 80 78 GLN 81 79 ARG 82 80 SER 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 2015-01-30 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 DBJ GAA24963 "K7_Sic1p [Saccharomyces cerevisiae Kyokai no. 7]" 96.74 284 100.00 100.00 2.55e-52 EMBL CAA55118 "p40 [Saccharomyces cerevisiae]" 96.74 284 100.00 100.00 2.55e-52 EMBL CAA97638 "SIC1 [Saccharomyces cerevisiae]" 96.74 284 100.00 100.00 2.55e-52 EMBL CAY81316 "Sic1p [Saccharomyces cerevisiae EC1118]" 96.74 285 98.88 100.00 1.56e-51 GB AAA20052 "Sic1p [Saccharomyces cerevisiae]" 96.74 284 100.00 100.00 2.55e-52 GB AAB67583 "Sic1p: P40 inhibitor of Cdc28p-Clb5p protein kinase complex [Saccharomyces cerevisiae]" 96.74 284 100.00 100.00 2.55e-52 GB AHY78481 "Sic1p [Saccharomyces cerevisiae YJM993]" 96.74 284 98.88 100.00 2.04e-51 GB EDN59624 "substrate/subunit inhibitor of cyclin-dependent protein kinase [Saccharomyces cerevisiae YJM789]" 96.74 284 97.75 100.00 7.24e-51 GB EDV09382 "protein SIC1 [Saccharomyces cerevisiae RM11-1a]" 96.74 284 98.88 100.00 2.04e-51 REF NP_013180 "Sic1p [Saccharomyces cerevisiae S288c]" 96.74 284 100.00 100.00 2.55e-52 SP P38634 "RecName: Full=Protein SIC1; AltName: Full=CDK inhibitor p40 [Saccharomyces cerevisiae S288c]" 96.74 284 100.00 100.00 2.55e-52 TPG DAA09395 "TPA: cyclin-dependent protein serine/threonine kinase inhibiting protein SIC1 [Saccharomyces cerevisiae S288c]" 96.74 284 100.00 100.00 2.55e-52 stop_ save_ ###################### # Polymer residues # ###################### 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 $Sic1 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_G-1X 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_N21X 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_S38X 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_N64X 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_P83X 'Baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae sic1 $Sic1_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 $Sic1 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_G-1X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_N21X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_S38X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_N64X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_P83X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' $Sic1_T90X 'recombinant technology' . Escherichia coli BL21(DE3) 'codon plus' pGEX 'Sic1 is expressed as an N-terminal GST fusion protein.' 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 $Sic1 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' D2O 90 % 'natural abundance' H2O 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 $Sic1 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' D2O 90 % 'natural abundance' H2O 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 $Sic1 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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 $Sic1_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' D2O 90 % 'natural abundance' H2O 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 600 _Details 'cryogenically cooled probe' save_ save_spectrometer_3 _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 Sic1 _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 8.512 0.03 1 2 1 3 MET HA H 4.351 0.03 1 3 1 3 MET CA C 54.900 0.4 1 4 1 3 MET CB C 32.310 0.4 1 5 1 3 MET CG C 31.570 0.4 1 6 1 3 MET N N 122.450 0.4 1 7 2 4 THR H H 8.198 0.03 1 8 2 4 THR HA H 4.348 0.03 1 9 2 4 THR CA C 59.488 0.4 1 10 2 4 THR CB C 69.205 0.4 1 11 2 4 THR N N 119.130 0.4 1 12 3 5 PRO HA H 4.223 0.03 1 13 3 5 PRO CA C 62.732 0.4 1 14 3 5 PRO CB C 31.820 0.4 1 15 3 5 PRO CD C 50.771 0.4 1 16 3 5 PRO CG C 27.049 0.4 1 17 3 5 PRO N N 139.477 0.4 1 18 4 6 SER H H 8.417 0.03 1 19 4 6 SER HA H 4.232 0.03 1 20 4 6 SER CA C 57.825 0.4 1 21 4 6 SER CB C 63.226 0.4 1 22 4 6 SER N N 116.980 0.4 1 23 5 7 THR H H 8.104 0.03 1 24 5 7 THR HA H 4.371 0.03 1 25 5 7 THR CA C 59.350 0.4 1 26 5 7 THR CB C 69.320 0.4 1 27 5 7 THR N N 118.710 0.4 1 28 6 8 PRO HA H 4.465 0.03 1 29 6 8 PRO CA C 61.175 0.4 1 30 6 8 PRO CB C 30.426 0.4 1 31 6 8 PRO N N 140.920 0.4 1 32 7 9 PRO HA H 4.186 0.03 1 33 7 9 PRO CA C 62.502 0.4 1 34 7 9 PRO CB C 31.660 0.4 1 35 7 9 PRO CD C 50.035 0.4 1 36 7 9 PRO CG C 27.018 0.4 1 37 7 9 PRO N N 135.729 0.4 1 38 8 10 ARG H H 8.387 0.03 1 39 8 10 ARG HA H 4.070 0.03 1 40 8 10 ARG CA C 55.680 0.4 1 41 8 10 ARG CB C 30.330 0.4 1 42 8 10 ARG CD C 42.860 0.4 1 43 8 10 ARG CG C 26.770 0.4 1 44 8 10 ARG N N 121.390 0.4 1 45 9 11 SER H H 8.271 0.03 1 46 9 11 SER HA H 4.200 0.03 1 47 9 11 SER CA C 57.780 0.4 1 48 9 11 SER CB C 63.310 0.4 1 49 9 11 SER N N 117.220 0.4 1 50 10 12 ARG H H 8.397 0.03 1 51 10 12 ARG HA H 4.116 0.03 1 52 10 12 ARG CA C 56.030 0.4 1 53 10 12 ARG CB C 30.370 0.4 1 54 10 12 ARG CD C 42.890 0.4 1 55 10 12 ARG CG C 26.620 0.4 1 56 10 12 ARG N N 123.380 0.4 1 57 11 13 GLY H H 8.323 0.03 1 58 11 13 GLY CA C 44.850 0.4 1 59 11 13 GLY N N 109.650 0.4 1 60 12 14 THR H H 7.980 0.03 1 61 12 14 THR HA H 4.043 0.03 1 62 12 14 THR CA C 61.680 0.4 1 63 12 14 THR CB C 69.290 0.4 1 64 12 14 THR CG2 C 21.233 0.4 1 65 12 14 THR N N 114.150 0.4 1 66 13 15 ARG H H 8.237 0.03 1 67 13 15 ARG HA H 4.044 0.03 1 68 13 15 ARG CA C 55.690 0.4 1 69 13 15 ARG CB C 30.220 0.4 1 70 13 15 ARG CD C 42.866 0.4 1 71 13 15 ARG CG C 26.384 0.4 1 72 13 15 ARG N N 123.590 0.4 1 73 14 16 TYR H H 8.102 0.03 1 74 14 16 TYR HA H 4.300 0.03 1 75 14 16 TYR CA C 57.470 0.4 1 76 14 16 TYR CB C 38.310 0.4 1 77 14 16 TYR N N 121.780 0.4 1 78 15 17 LEU H H 7.920 0.03 1 79 15 17 LEU HA H 4.043 0.03 1 80 15 17 LEU CA C 54.110 0.4 1 81 15 17 LEU CB C 42.200 0.4 1 82 15 17 LEU CD1 C 24.518 0.4 2 83 15 17 LEU CD2 C 23.239 0.4 2 84 15 17 LEU CG C 26.449 0.4 1 85 15 17 LEU N N 125.130 0.4 1 86 16 18 ALA H H 8.065 0.03 1 87 16 18 ALA HA H 3.992 0.03 1 88 16 18 ALA CA C 51.730 0.4 1 89 16 18 ALA CB C 18.720 0.4 1 90 16 18 ALA N N 125.330 0.4 1 91 17 19 GLN H H 8.220 0.03 1 92 17 19 GLN HA H 4.361 0.03 1 93 17 19 GLN CA C 53.070 0.4 1 94 17 19 GLN CB C 28.560 0.4 1 95 17 19 GLN N N 120.720 0.4 1 96 18 20 PRO HA H 4.207 0.03 1 97 18 20 PRO CA C 62.783 0.4 1 98 18 20 PRO CB C 31.797 0.4 1 99 18 20 PRO CD C 50.397 0.4 1 100 18 20 PRO CG C 27.065 0.4 1 101 18 20 PRO N N 137.714 0.4 1 102 19 21 SER H H 8.400 0.03 1 103 19 21 SER HA H 4.204 0.03 1 104 19 21 SER CA C 57.970 0.4 1 105 19 21 SER CB C 63.430 0.4 1 106 19 21 SER N N 116.440 0.4 1 107 20 22 GLY H H 8.336 0.03 1 108 20 22 GLY CA C 44.870 0.4 1 109 20 22 GLY N N 110.660 0.4 1 110 21 23 ASN H H 8.267 0.03 1 111 21 23 ASN HA H 4.572 0.03 1 112 21 23 ASN CA C 52.780 0.4 1 113 21 23 ASN CB C 38.460 0.4 1 114 21 23 ASN N N 118.870 0.4 1 115 22 24 THR H H 8.152 0.03 1 116 22 24 THR HA H 4.168 0.03 1 117 22 24 THR CA C 61.450 0.4 1 118 22 24 THR CB C 69.210 0.4 1 119 22 24 THR CG2 C 21.178 0.4 1 120 22 24 THR N N 114.540 0.4 1 121 23 25 SER H H 8.293 0.03 1 122 23 25 SER HA H 4.256 0.03 1 123 23 25 SER CA C 58.180 0.4 1 124 23 25 SER CB C 63.260 0.4 1 125 23 25 SER N N 118.240 0.4 1 126 24 26 SER H H 8.311 0.03 1 127 24 26 SER HA H 4.256 0.03 1 128 24 26 SER CA C 58.210 0.4 1 129 24 26 SER CB C 63.150 0.4 1 130 24 26 SER N N 117.940 0.4 1 131 25 27 SER H H 8.204 0.03 1 132 25 27 SER HA H 4.192 0.03 1 133 25 27 SER CA C 58.310 0.4 1 134 25 27 SER CB C 63.100 0.4 1 135 25 27 SER N N 118.070 0.4 1 136 26 28 ALA H H 8.119 0.03 1 137 26 28 ALA HA H 4.044 0.03 1 138 26 28 ALA CA C 52.640 0.4 1 139 26 28 ALA CB C 18.560 0.4 1 140 26 28 ALA N N 125.770 0.4 1 141 27 29 LEU H H 7.916 0.03 1 142 27 29 LEU HA H 4.057 0.03 1 143 27 29 LEU CA C 55.020 0.4 1 144 27 29 LEU CB C 41.740 0.4 1 145 27 29 LEU CD1 C 24.521 0.4 2 146 27 29 LEU CD2 C 23.007 0.4 2 147 27 29 LEU CG C 26.646 0.4 1 148 27 29 LEU N N 120.140 0.4 1 149 28 30 MET H H 8.072 0.03 1 150 28 30 MET HA H 4.225 0.03 1 151 28 30 MET CA C 55.040 0.4 1 152 28 30 MET CB C 32.140 0.4 1 153 28 30 MET CG C 31.332 0.4 1 154 28 30 MET N N 120.390 0.4 1 155 29 31 GLN H H 8.217 0.03 1 156 29 31 GLN HA H 4.059 0.03 1 157 29 31 GLN CA C 55.890 0.4 1 158 29 31 GLN CB C 28.860 0.4 1 159 29 31 GLN CG C 33.317 0.4 1 160 29 31 GLN N N 121.180 0.4 1 161 30 32 GLY H H 8.340 0.03 1 162 30 32 GLY CA C 44.910 0.4 1 163 30 32 GLY N N 109.980 0.4 1 164 31 33 GLN H H 8.063 0.03 1 165 31 33 GLN HA H 4.097 0.03 1 166 31 33 GLN CA C 55.230 0.4 1 167 31 33 GLN CB C 29.210 0.4 1 168 31 33 GLN CG C 33.456 0.4 1 169 31 33 GLN N N 119.710 0.4 1 170 32 34 LYS H H 8.347 0.03 1 171 32 34 LYS HA H 4.149 0.03 1 172 32 34 LYS CA C 55.770 0.4 1 173 32 34 LYS CB C 32.690 0.4 1 174 32 34 LYS CD C 28.685 0.4 1 175 32 34 LYS CE C 41.644 0.4 1 176 32 34 LYS CG C 24.421 0.4 1 177 32 34 LYS N N 122.920 0.4 1 178 33 35 THR H H 8.165 0.03 1 179 33 35 THR HA H 4.344 0.03 1 180 33 35 THR CA C 59.470 0.4 1 181 33 35 THR CB C 69.160 0.4 1 182 33 35 THR N N 118.430 0.4 1 183 34 36 PRO HA H 4.176 0.03 1 184 34 36 PRO CA C 62.700 0.4 1 185 34 36 PRO CB C 31.810 0.4 1 186 34 36 PRO CD C 50.742 0.4 1 187 34 36 PRO CG C 27.105 0.4 1 188 34 36 PRO N N 139.290 0.4 1 189 35 37 GLN H H 8.426 0.03 1 190 35 37 GLN HA H 4.044 0.03 1 191 35 37 GLN CA C 55.070 0.4 1 192 35 37 GLN CB C 29.360 0.4 1 193 35 37 GLN CG C 33.381 0.4 1 194 35 37 GLN N N 121.500 0.4 1 195 36 38 LYS H H 8.383 0.03 1 196 36 38 LYS HA H 4.358 0.03 1 197 36 38 LYS CA C 53.900 0.4 1 198 36 38 LYS CB C 32.010 0.4 1 199 36 38 LYS N N 124.780 0.4 1 200 37 39 PRO HA H 4.207 0.03 1 201 37 39 PRO CA C 62.781 0.4 1 202 37 39 PRO CB C 31.806 0.4 1 203 37 39 PRO CD C 50.406 0.4 1 204 37 39 PRO CG C 27.074 0.4 1 205 37 39 PRO N N 137.340 0.4 1 206 38 40 SER H H 8.402 0.03 1 207 38 40 SER HA H 4.155 0.03 1 208 38 40 SER CA C 57.970 0.4 1 209 38 40 SER CB C 63.430 0.4 1 210 38 40 SER N N 116.440 0.4 1 211 39 41 GLN H H 8.355 0.03 1 212 39 41 GLN HA H 4.109 0.03 1 213 39 41 GLN CA C 55.240 0.4 1 214 39 41 GLN CB C 29.300 0.4 1 215 39 41 GLN CG C 33.416 0.4 1 216 39 41 GLN N N 122.140 0.4 1 217 40 42 ASN H H 8.361 0.03 1 218 40 42 ASN HA H 4.440 0.03 1 219 40 42 ASN CA C 52.770 0.4 1 220 40 42 ASN CB C 38.260 0.4 1 221 40 42 ASN N N 119.880 0.4 1 222 41 43 LEU H H 8.163 0.03 1 223 41 43 LEU HA H 4.065 0.03 1 224 41 43 LEU CA C 54.620 0.4 1 225 41 43 LEU CB C 41.830 0.4 1 226 41 43 LEU CD1 C 24.591 0.4 2 227 41 43 LEU CD2 C 22.909 0.4 2 228 41 43 LEU CG C 26.642 0.4 1 229 41 43 LEU N N 122.890 0.4 1 230 42 44 VAL H H 8.051 0.03 1 231 42 44 VAL HA H 4.152 0.03 1 232 42 44 VAL CA C 59.490 0.4 1 233 42 44 VAL CB C 32.140 0.4 1 234 42 44 VAL N N 123.550 0.4 1 235 43 45 PRO HA H 4.191 0.03 1 236 43 45 PRO CA C 62.521 0.4 1 237 43 45 PRO CB C 31.779 0.4 1 238 43 45 PRO CD C 50.650 0.4 1 239 43 45 PRO CG C 27.026 0.4 1 240 43 45 PRO N N 139.851 0.4 1 241 44 46 VAL H H 8.233 0.03 1 242 44 46 VAL HA H 3.869 0.03 1 243 44 46 VAL CA C 61.720 0.4 1 244 44 46 VAL CB C 32.400 0.4 1 245 44 46 VAL CG1 C 20.580 0.4 2 246 44 46 VAL CG2 C 20.580 0.4 2 247 44 46 VAL N N 121.360 0.4 1 248 45 47 THR H H 8.274 0.03 1 249 45 47 THR HA H 4.368 0.03 1 250 45 47 THR CA C 59.350 0.4 1 251 45 47 THR CB C 69.210 0.4 1 252 45 47 THR N N 121.910 0.4 1 253 46 48 PRO HA H 4.462 0.03 1 254 46 48 PRO CA C 62.730 0.4 1 255 46 48 PRO CB C 31.830 0.4 1 256 46 48 PRO CD C 50.291 0.4 1 257 46 48 PRO CG C 27.504 0.4 1 258 46 48 PRO N N 139.717 0.4 1 259 47 49 SER H H 8.401 0.03 1 260 47 49 SER HA H 4.269 0.03 1 261 47 49 SER CA C 58.040 0.4 1 262 47 49 SER CB C 63.260 0.4 1 263 47 49 SER N N 116.390 0.4 1 264 48 50 THR H H 8.147 0.03 1 265 48 50 THR HA H 4.204 0.03 1 266 48 50 THR CA C 61.360 0.4 1 267 48 50 THR CB C 69.280 0.4 1 268 48 50 THR CG2 C 21.123 0.4 1 269 48 50 THR N N 115.850 0.4 1 270 49 51 THR H H 8.043 0.03 1 271 49 51 THR HA H 4.070 0.03 1 272 49 51 THR CA C 61.660 0.4 1 273 49 51 THR CB C 69.210 0.4 1 274 49 51 THR CG2 C 21.269 0.4 1 275 49 51 THR N N 117.060 0.4 1 276 50 52 LYS H H 8.260 0.03 1 277 50 52 LYS HA H 4.074 0.03 1 278 50 52 LYS CA C 55.870 0.4 1 279 50 52 LYS CB C 32.610 0.4 1 280 50 52 LYS CD C 28.696 0.4 1 281 50 52 LYS CE C 41.658 0.4 1 282 50 52 LYS CG C 24.358 0.4 1 283 50 52 LYS N N 124.420 0.4 1 284 51 53 SER H H 8.123 0.03 1 285 51 53 SER HA H 4.176 0.03 1 286 51 53 SER CA C 57.510 0.4 1 287 51 53 SER CB C 63.370 0.4 1 288 51 53 SER N N 116.990 0.4 1 289 52 54 PHE H H 8.199 0.03 1 290 52 54 PHE HA H 4.393 0.03 1 291 52 54 PHE CA C 57.360 0.4 1 292 52 54 PHE CB C 39.210 0.4 1 293 52 54 PHE N N 122.660 0.4 1 294 53 55 LYS H H 8.095 0.03 1 295 53 55 LYS HA H 4.003 0.03 1 296 53 55 LYS CA C 55.830 0.4 1 297 53 55 LYS CB C 32.690 0.4 1 298 53 55 LYS CD C 28.696 0.4 1 299 53 55 LYS CE C 41.603 0.4 1 300 53 55 LYS CG C 24.240 0.4 1 301 53 55 LYS N N 122.990 0.4 1 302 54 56 ASN H H 8.221 0.03 1 303 54 56 ASN HA H 4.404 0.03 1 304 54 56 ASN CA C 52.570 0.4 1 305 54 56 ASN CB C 38.520 0.4 1 306 54 56 ASN N N 119.650 0.4 1 307 55 57 ALA H H 8.075 0.03 1 308 55 57 ALA HA H 4.331 0.03 1 309 55 57 ALA CA C 50.250 0.4 1 310 55 57 ALA CB C 17.730 0.4 1 311 55 57 ALA N N 125.650 0.4 1 312 56 58 PRO HA H 4.154 0.03 1 313 56 58 PRO CA C 62.407 0.4 1 314 56 58 PRO CB C 31.679 0.4 1 315 56 58 PRO CD C 49.959 0.4 1 316 56 58 PRO CG C 26.996 0.4 1 317 56 58 PRO N N 135.601 0.4 1 318 57 59 LEU H H 8.231 0.03 1 319 57 59 LEU HA H 4.061 0.03 1 320 57 59 LEU CA C 54.670 0.4 1 321 57 59 LEU CB C 41.761 0.4 1 322 57 59 LEU CD1 C 24.349 0.4 2 323 57 59 LEU CD2 C 23.282 0.4 2 324 57 59 LEU CG C 26.728 0.4 1 325 57 59 LEU N N 122.560 0.4 1 326 58 60 LEU H H 8.117 0.03 1 327 58 60 LEU HA H 4.139 0.03 1 328 58 60 LEU CA C 54.054 0.4 1 329 58 60 LEU CB C 42.020 0.4 1 330 58 60 LEU CD1 C 24.485 0.4 2 331 58 60 LEU CD2 C 23.116 0.4 2 332 58 60 LEU CG C 26.544 0.4 1 333 58 60 LEU N N 123.860 0.4 1 334 59 61 ALA H H 8.137 0.03 1 335 59 61 ALA HA H 4.334 0.03 1 336 59 61 ALA CA C 49.830 0.4 1 337 59 61 ALA CB C 17.700 0.4 1 338 59 61 ALA N N 126.670 0.4 1 339 60 62 PRO HA H 4.466 0.03 1 340 60 62 PRO CA C 61.037 0.4 1 341 60 62 PRO CB C 30.446 0.4 1 342 60 62 PRO N N 136.716 0.4 1 343 61 63 PRO HA H 4.178 0.03 1 344 61 63 PRO CA C 62.600 0.4 1 345 61 63 PRO CB C 31.620 0.4 1 346 61 63 PRO CD C 50.046 0.4 1 347 61 63 PRO CG C 26.992 0.4 1 348 61 63 PRO N N 135.490 0.4 1 349 62 64 ASN H H 8.429 0.03 1 350 62 64 ASN HA H 4.441 0.03 1 351 62 64 ASN CA C 52.820 0.4 1 352 62 64 ASN CB C 38.330 0.4 1 353 62 64 ASN N N 118.570 0.4 1 354 63 65 SER H H 8.219 0.03 1 355 63 65 SER HA H 4.181 0.03 1 356 63 65 SER CA C 58.210 0.4 1 357 63 65 SER CB C 63.290 0.4 1 358 63 65 SER N N 116.430 0.4 1 359 64 66 ASN H H 8.414 0.03 1 360 64 66 ASN HA H 4.492 0.03 1 361 64 66 ASN CA C 52.950 0.4 1 362 64 66 ASN CB C 38.110 0.4 1 363 64 66 ASN N N 120.460 0.4 1 364 65 67 MET H H 8.182 0.03 1 365 65 67 MET HA H 4.222 0.03 1 366 65 67 MET CA C 55.350 0.4 1 367 65 67 MET CB C 31.630 0.4 1 368 65 67 MET CG C 31.647 0.4 1 369 65 67 MET N N 120.230 0.4 1 370 66 68 GLY H H 8.305 0.03 1 371 66 68 GLY CA C 44.960 0.4 1 372 66 68 GLY N N 109.380 0.4 1 373 67 69 MET H H 8.063 0.03 1 374 67 69 MET HA H 4.322 0.03 1 375 67 69 MET CA C 55.160 0.4 1 376 67 69 MET CB C 32.530 0.4 1 377 67 69 MET CG C 31.598 0.4 1 378 67 69 MET N N 119.730 0.4 1 379 68 70 THR H H 8.125 0.03 1 380 68 70 THR HA H 4.142 0.03 1 381 68 70 THR CA C 61.320 0.4 1 382 68 70 THR CB C 69.380 0.4 1 383 68 70 THR CG2 C 21.284 0.4 1 384 68 70 THR N N 115.410 0.4 1 385 69 71 SER H H 8.251 0.03 1 386 69 71 SER HA H 4.539 0.03 1 387 69 71 SER CA C 55.850 0.4 1 388 69 71 SER CB C 63.020 0.4 1 389 69 71 SER N N 119.570 0.4 1 390 70 72 PRO HA H 4.182 0.03 1 391 70 72 PRO CA C 62.865 0.4 1 392 70 72 PRO CB C 31.568 0.4 1 393 70 72 PRO CD C 50.335 0.4 1 394 70 72 PRO CG C 26.807 0.4 1 395 70 72 PRO N N 137.588 0.4 1 396 71 73 PHE H H 8.155 0.03 1 397 71 73 PHE HA H 4.360 0.03 1 398 71 73 PHE CA C 57.380 0.4 1 399 71 73 PHE CB C 38.900 0.4 1 400 71 73 PHE N N 120.310 0.4 1 401 72 74 ASN H H 8.105 0.03 1 402 72 74 ASN HA H 4.405 0.03 1 403 72 74 ASN CA C 52.560 0.4 1 404 72 74 ASN CB C 38.540 0.4 1 405 72 74 ASN N N 121.420 0.4 1 406 73 75 GLY H H 7.601 0.03 1 407 73 75 GLY CA C 45.020 0.4 1 408 73 75 GLY N N 108.460 0.4 1 409 74 76 LEU H H 7.960 0.03 1 410 74 76 LEU HA H 4.203 0.03 1 411 74 76 LEU CA C 54.840 0.4 1 412 74 76 LEU CB C 41.950 0.4 1 413 74 76 LEU CD1 C 24.670 0.4 2 414 74 76 LEU CD2 C 22.859 0.4 2 415 74 76 LEU CG C 26.589 0.4 1 416 74 76 LEU N N 121.040 0.4 1 417 75 77 THR H H 8.009 0.03 1 418 75 77 THR HA H 4.147 0.03 1 419 75 77 THR CA C 61.140 0.4 1 420 75 77 THR CB C 69.310 0.4 1 421 75 77 THR CG2 C 21.228 0.4 1 422 75 77 THR N N 114.160 0.4 1 423 76 78 SER H H 8.168 0.03 1 424 76 78 SER HA H 4.502 0.03 1 425 76 78 SER CA C 56.100 0.4 1 426 76 78 SER CB C 62.770 0.4 1 427 76 78 SER N N 119.430 0.4 1 428 77 79 PRO HA H 4.182 0.03 1 429 77 79 PRO CA C 62.860 0.4 1 430 77 79 PRO CB C 31.660 0.4 1 431 77 79 PRO CD C 50.376 0.4 1 432 77 79 PRO CG C 26.997 0.4 1 433 77 79 PRO N N 137.894 0.4 1 434 78 80 GLN H H 8.323 0.03 1 435 78 80 GLN HA H 3.993 0.03 1 436 78 80 GLN CA C 55.350 0.4 1 437 78 80 GLN CB C 29.040 0.4 1 438 78 80 GLN CG C 33.403 0.4 1 439 78 80 GLN N N 120.570 0.4 1 440 79 81 ARG H H 8.276 0.03 1 441 79 81 ARG HA H 4.121 0.03 1 442 79 81 ARG CA C 55.377 0.4 1 443 79 81 ARG CB C 30.530 0.4 1 444 79 81 ARG CD C 42.794 0.4 1 445 79 81 ARG CG C 26.576 0.4 1 446 79 81 ARG N N 122.830 0.4 1 447 80 82 SER H H 8.288 0.03 1 448 80 82 SER HA H 4.447 0.03 1 449 80 82 SER CA C 55.740 0.4 1 450 80 82 SER CB C 62.880 0.4 1 451 80 82 SER N N 118.760 0.4 1 452 81 83 PRO HA H 4.128 0.03 1 453 81 83 PRO CA C 62.653 0.4 1 454 81 83 PRO CB C 31.543 0.4 1 455 81 83 PRO CD C 50.252 0.4 1 456 81 83 PRO CG C 26.632 0.4 1 457 81 83 PRO N N 137.250 0.4 1 458 82 84 PHE H H 7.982 0.03 1 459 82 84 PHE HA H 4.637 0.03 1 460 82 84 PHE CA C 55.140 0.4 1 461 82 84 PHE CB C 38.360 0.4 1 462 82 84 PHE N N 120.960 0.4 1 463 83 85 PRO HA H 4.201 0.03 1 464 83 85 PRO CA C 62.582 0.4 1 465 83 85 PRO CB C 31.679 0.4 1 466 83 85 PRO CD C 50.394 0.4 1 467 83 85 PRO CG C 27.031 0.4 1 468 83 85 PRO N N 137.389 0.4 1 469 84 86 LYS H H 8.390 0.03 1 470 84 86 LYS HA H 4.084 0.03 1 471 84 86 LYS CA C 56.120 0.4 1 472 84 86 LYS CB C 32.632 0.4 1 473 84 86 LYS CD C 28.778 0.4 1 474 84 86 LYS CE C 41.654 0.4 1 475 84 86 LYS CG C 24.486 0.4 1 476 84 86 LYS N N 122.250 0.4 1 477 85 87 SER H H 8.270 0.03 1 478 85 87 SER HA H 4.246 0.03 1 479 85 87 SER CA C 57.720 0.4 1 480 85 87 SER CB C 63.330 0.4 1 481 85 87 SER N N 116.980 0.4 1 482 86 88 SER H H 8.334 0.03 1 483 86 88 SER HA H 4.268 0.03 1 484 86 88 SER CA C 57.760 0.4 1 485 86 88 SER CB C 63.340 0.4 1 486 86 88 SER N N 118.450 0.4 1 487 87 89 VAL H H 7.982 0.03 1 488 87 89 VAL HA H 3.857 0.03 1 489 87 89 VAL CA C 61.860 0.4 1 490 87 89 VAL CB C 32.330 0.4 1 491 87 89 VAL CG1 C 20.446 0.4 2 492 87 89 VAL CG2 C 20.446 0.4 2 493 87 89 VAL N N 122.210 0.4 1 494 88 90 LYS H H 8.328 0.03 1 495 88 90 LYS HA H 4.086 0.03 1 496 88 90 LYS CA C 55.760 0.4 1 497 88 90 LYS CB C 32.600 0.4 1 498 88 90 LYS CD C 28.745 0.4 1 499 88 90 LYS CE C 41.610 0.4 1 500 88 90 LYS CG C 24.355 0.4 1 501 88 90 LYS N N 126.530 0.4 1 502 89 91 ARG H H 8.436 0.03 1 503 89 91 ARG HA H 4.188 0.03 1 504 89 91 ARG CA C 55.680 0.4 1 505 89 91 ARG CB C 30.520 0.4 1 506 89 91 ARG CD C 42.767 0.4 1 507 89 91 ARG CG C 26.637 0.4 1 508 89 91 ARG N N 124.590 0.4 1 509 90 92 THR H H 7.711 0.03 1 510 90 92 THR CA C 62.710 0.4 1 511 90 92 THR CB C 70.140 0.4 1 512 90 92 THR N N 120.790 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 4 THR H 4 THR N -6.03 $NMRPipe ? ? . . DHN 6 SER H 6 SER N -10.52 $Fuda ? ? . . DHN 7 THR H 7 THR N -11.25 $Fuda ? ? . . DHN 10 ARG H 10 ARG N -9.97 $Fuda ? ? . . DHN 11 SER H 11 SER N -8.91 $Fuda ? ? . . DHN 12 ARG H 12 ARG N -9.39 $Fuda ? ? . . DHN 13 GLY H 13 GLY N -4.4 $Fuda ? ? . . DHN 14 THR H 14 THR N -6.48 $Fuda ? ? . . DHN 15 ARG H 15 ARG N -5.42 $Fuda ? ? . . DHN 16 TYR H 16 TYR N -1.94 $Fuda ? ? . . DHN 17 LEU H 17 LEU N -7.17 $Fuda ? ? . . DHN 18 ALA H 18 ALA N -6.72 $Fuda ? ? . . DHN 19 GLN H 19 GLN N -11.2 $Fuda ? ? . . DHN 22 GLY H 22 GLY N -5.03 $Fuda ? ? . . DHN 23 ASN H 23 ASN N -4.55 $Fuda ? ? . . DHN 24 THR H 24 THR N -4.56 $Fuda ? ? . . DHN 25 SER H 25 SER N -3.25 $Fuda ? ? . . DHN 26 SER H 26 SER N 3.56 $Fuda ? ? . . DHN 27 SER H 27 SER N 0.21 $Fuda ? ? . . DHN 28 ALA H 28 ALA N 1.68 $Fuda ? ? . . DHN 29 LEU H 29 LEU N 0.69 $Fuda ? ? . . DHN 30 MET H 30 MET N -1.48 $Fuda ? ? . . DHN 31 GLN H 31 GLN N 0.92 $Fuda ? ? . . DHN 32 GLY H 32 GLY N -5.56 $Fuda ? ? . . DHN 34 LYS H 34 LYS N -12.43 $Fuda ? ? . . DHN 35 THR H 35 THR N -14.37 $Fuda ? ? . . DHN 37 GLN H 37 GLN N -16.35 $Fuda ? ? . . DHN 38 LYS H 38 LYS N -19.09 $Fuda ? ? . . DHN 41 GLN H 41 GLN N -12.95 $Fuda ? ? . . DHN 42 ASN H 42 ASN N -12.14 $Fuda ? ? . . DHN 43 LEU H 43 LEU N -11.65 $Fuda ? ? . . DHN 44 VAL H 44 VAL N -17.96 $Fuda ? ? . . DHN 46 VAL H 46 VAL N -14.74 $Fuda ? ? . . DHN 47 THR H 47 THR N -20.35 $Fuda ? ? . . DHN 49 SER H 49 SER N -14.43 $Fuda ? ? . . DHN 50 THR H 50 THR N -11.59 $Fuda ? ? . . DHN 51 THR H 51 THR N -5.19 $Fuda ? ? . . DHN 52 LYS H 52 LYS N -5.99 $Fuda ? ? . . DHN 53 SER H 53 SER N -10.32 $Fuda ? ? . . DHN 54 PHE H 54 PHE N -5.74 $Fuda ? ? . . DHN 55 LYS H 55 LYS N -6.45 $Fuda ? ? . . DHN 57 ALA H 57 ALA N -13.36 $Fuda ? ? . . DHN 59 LEU H 59 LEU N -15.07 $Fuda ? ? . . DHN 60 LEU H 60 LEU N -10.62 $Fuda ? ? . . DHN 61 ALA H 61 ALA N -15.05 $Fuda ? ? . . DHN 64 ASN H 64 ASN N -9.93 $Fuda ? ? . . DHN 65 SER H 65 SER N -4.47 $Fuda ? ? . . DHN 66 ASN H 66 ASN N -2.56 $Fuda ? ? . . DHN 67 MET H 67 MET N 1.79 $Fuda ? ? . . DHN 68 GLY H 68 GLY N -1.92 $Fuda ? ? . . DHN 70 THR H 70 THR N -1.91 $Fuda ? ? . . DHN 71 SER H 71 SER N -8.72 $Fuda ? ? . . DHN 73 PHE H 73 PHE N 4.16 $Fuda ? ? . . DHN 74 ASN H 74 ASN N 0.71 $Fuda ? ? . . DHN 75 GLY H 75 GLY N -2.59 $Fuda ? ? . . DHN 76 LEU H 76 LEU N 3.64 $Fuda ? ? . . DHN 77 THR H 77 THR N 1.71 $Fuda ? ? . . DHN 78 SER H 78 SER N -6.91 $Fuda ? ? . . DHN 80 GLN H 80 GLN N -5.38 $Fuda ? ? . . DHN 82 SER H 82 SER N -13.16 $Fuda ? ? . . DHN 84 PHE H 84 PHE N -9.3 $Fuda ? ? . . DHN 86 LYS H 86 LYS N -9.49 $Fuda ? ? . . DHN 87 SER H 87 SER N -6.72 $Fuda ? ? . . DHN 89 VAL H 89 VAL N -4.14 $Fuda ? ? . . DHN 90 LYS H 90 LYS N -6.97 $Fuda ? ? . . DHN 91 ARG H 91 ARG N -5.8 $Fuda ? ? . . DHN 92 THR H 92 THR N -4.3 $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 Sic1 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 THR N 0.756 0.007 2 6 SER N 0.631 0.019 3 7 THR N 0.627 0.006 4 10 ARG N 0.544 0.005 5 11 SER N 0.551 0.026 6 12 ARG N 0.536 0.088 7 13 GLY N 0.595 0.009 8 14 THR N 0.572 0.007 9 15 ARG N 0.526 0.008 10 16 TYR N 0.504 0.003 11 17 LEU N 0.515 0.002 12 18 ALA N 0.538 0.002 13 19 GLN N 0.575 0.002 14 21 SER N 0.616 0.014 15 22 GLY N 0.640 0.017 16 23 ASN N 0.630 0.029 17 24 THR N 0.584 0.007 18 25 SER N 0.536 0.028 19 27 SER N 0.528 0.048 20 28 ALA N 0.534 0.004 21 29 LEU N 0.531 0.002 22 30 MET N 0.530 0.002 23 31 GLN N 0.547 0.003 24 32 GLY N 0.581 0.010 25 33 GLN N 0.501 0.034 26 34 LYS N 0.582 0.008 27 35 THR N 0.582 0.004 28 37 GLN N 0.588 0.004 29 38 LYS N 0.574 0.004 30 41 GLN N 0.590 0.015 31 42 ASN N 0.591 0.018 32 43 LEU N 0.582 0.003 33 44 VAL N 0.598 0.002 34 46 VAL N 0.582 0.002 35 47 THR N 0.587 0.003 36 49 SER N 0.605 0.005 37 50 THR N 0.582 0.012 38 51 THR N 0.581 0.014 39 52 LYS N 0.578 0.012 40 53 SER N 0.566 0.018 41 54 PHE N 0.561 0.009 42 55 LYS N 0.560 0.008 43 56 ASN N 0.607 0.015 44 57 ALA N 0.599 0.003 45 59 LEU N 0.576 0.002 46 60 LEU N 0.582 0.002 47 61 ALA N 0.607 0.002 48 64 ASN N 0.596 0.010 49 65 SER N 0.582 0.030 50 66 ASN N 0.523 0.033 51 67 MET N 0.571 0.009 52 68 GLY N 0.542 0.019 53 69 MET N 0.568 0.003 54 70 THR N 0.607 0.033 55 71 SER N 0.540 0.022 56 73 PHE N 0.541 0.005 57 74 ASN N 0.602 0.077 58 75 GLY N 0.537 0.013 59 76 LEU N 0.529 0.005 60 77 THR N 0.558 0.011 61 78 SER N 0.566 0.011 62 80 GLN N 0.551 0.008 63 81 ARG N 0.602 0.016 64 82 SER N 0.640 0.052 65 84 PHE N 0.548 0.003 66 86 LYS N 0.555 0.007 67 87 SER N 0.579 0.029 68 89 VAL N 0.577 0.003 69 90 LYS N 0.576 0.003 70 91 ARG N 0.629 0.007 71 92 THR N 0.782 0.002 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details 'Calculated from T1rho and T1 data.' loop_ _Software_label $NMRPipe 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 Sic1 _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 4 THR N 0.514 0.019 . . 2 6 SER N 0.374 0.038 . . 3 7 THR N 0.338 0.005 . . 4 10 ARG N 0.320 0.006 . . 5 11 SER N 0.290 0.054 . . 6 12 ARG N 0.304 0.042 . . 7 13 GLY N 0.278 0.005 . . 8 14 THR N 0.305 0.009 . . 9 15 ARG N 0.264 0.012 . . 10 16 TYR N 0.267 0.004 . . 11 17 LEU N 0.267 0.004 . . 12 18 ALA N 0.307 0.006 . . 13 19 GLN N 0.322 0.004 . . 14 21 SER N 0.305 0.019 . . 15 22 GLY N 0.315 0.048 . . 16 23 ASN N 0.382 0.034 . . 17 24 THR N 0.322 0.014 . . 18 25 SER N 0.347 0.069 . . 19 27 SER N 0.324 0.041 . . 20 28 ALA N 0.265 0.006 . . 21 29 LEU N 0.305 0.004 . . 22 30 MET N 0.303 0.003 . . 23 31 GLN N 0.296 0.005 . . 24 32 GLY N 0.317 0.014 . . 25 34 LYS N 0.298 0.010 . . 26 35 THR N 0.270 0.005 . . 27 37 GLN N 0.259 0.004 . . 28 38 LYS N 0.264 0.004 . . 29 41 GLN N 0.310 0.022 . . 30 42 ASN N 0.258 0.017 . . 31 43 LEU N 0.283 0.004 . . 32 44 VAL N 0.262 0.002 . . 33 46 VAL N 0.271 0.003 . . 34 47 THR N 0.246 0.004 . . 35 49 SER N 0.277 0.006 . . 36 50 THR N 0.334 0.022 . . 37 51 THR N 0.273 0.009 . . 38 52 LYS N 0.274 0.020 . . 39 53 SER N 0.296 0.015 . . 40 54 PHE N 0.289 0.008 . . 41 55 LYS N 0.293 0.016 . . 42 56 ASN N 0.303 0.010 . . 43 57 ALA N 0.291 0.005 . . 44 59 LEU N 0.280 0.005 . . 45 60 LEU N 0.297 0.005 . . 46 61 ALA N 0.285 0.005 . . 47 64 ASN N 0.275 0.013 . . 48 65 SER N 0.316 0.097 . . 49 66 ASN N 0.302 0.091 . . 50 67 MET N 0.286 0.009 . . 51 68 GLY N 0.417 0.023 . . 52 69 MET N 0.308 0.004 . . 53 70 THR N 0.337 0.033 . . 54 71 SER N 0.264 0.024 . . 55 73 PHE N 0.296 0.008 . . 56 74 ASN N 0.230 0.030 . . 57 75 GLY N 0.261 0.008 . . 58 76 LEU N 0.286 0.007 . . 59 77 THR N 0.284 0.015 . . 60 78 SER N 0.304 0.017 . . 61 80 GLN N 0.263 0.005 . . 62 81 ARG N 0.285 0.010 . . 63 82 SER N 0.202 0.015 . . 64 84 PHE N 0.290 0.005 . . 65 86 LYS N 0.324 0.039 . . 66 87 SER N 0.296 0.033 . . 67 89 VAL N 0.395 0.007 . . 68 90 LYS N 0.399 0.011 . . 69 91 ARG N 0.463 0.026 . . 70 92 THR N 0.706 0.010 . . 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 Sic1 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 1 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 THR -0.887 0.034 6 SER -0.578 0.095 7 THR -0.190 0.023 10 ARG 0.008 0.017 11 SER 0.018 0.073 12 ARG 0.033 0.179 13 GLY -0.125 0.032 14 THR 0.057 0.022 15 ARG 0.036 0.033 16 TYR 0.135 0.014 17 LEU 0.031 0.010 18 ALA 0.042 0.010 19 GLN -0.177 0.012 21 SER -0.201 0.050 22 GLY -0.134 0.054 23 ASN -0.077 0.069 24 THR -0.129 0.040 25 SER -0.222 0.098 27 SER -0.021 0.130 28 ALA 0.005 0.018 29 LEU -0.061 0.008 30 MET 0.004 0.009 31 GLN -0.046 0.012 32 GLY -0.093 0.033 33 GLN -0.117 0.052 34 LYS -0.066 0.027 35 THR -0.127 0.017 37 GLN -0.074 0.017 38 LYS -0.085 0.014 41 GLN -0.007 0.051 42 ASN -0.082 0.055 43 LEU -0.167 0.013 44 VAL -0.127 0.009 46 VAL -0.210 0.011 47 THR -0.173 0.013 49 SER -0.130 0.017 50 THR -0.141 0.051 51 THR 0.015 0.050 52 LYS -0.110 0.042 53 SER -0.104 0.056 54 PHE -0.035 0.034 55 LYS -0.067 0.030 56 ASN -0.080 0.047 57 ALA -0.109 0.013 59 LEU -0.249 0.013 60 LEU -0.138 0.012 61 ALA -0.141 0.012 64 ASN -0.085 0.034 65 SER -0.084 0.093 66 ASN 0.038 0.078 67 MET -0.097 0.029 68 GLY -0.045 0.048 69 MET -0.021 0.008 70 THR -0.385 0.099 71 SER -0.234 0.143 73 PHE -0.028 0.024 75 GLY 0.051 0.055 76 LEU 0.091 0.025 77 THR -0.039 0.047 78 SER -0.124 0.050 80 GLN -0.085 0.038 81 ARG -0.035 0.053 82 SER -0.006 0.205 84 PHE -0.003 0.013 86 LYS -0.024 0.026 87 SER -0.065 0.083 89 VAL -0.250 0.014 90 LYS -0.373 0.013 91 ARG -0.652 0.039 92 THR -0.891 0.011 stop_ save_