data_15904 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1J coupling constants related to the Ca carbons in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _BMRB_accession_number 15904 _BMRB_flat_file_name bmr15904.str _Entry_type original _Submission_date 2008-08-04 _Accession_date 2008-08-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Lohr Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 4 stop_ loop_ _Data_type _Data_type_count "coupling constants" 535 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-01-29 update author 'correction of residue ID's' 2008-11-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15724 '3J coupling constants related to phi-torsions in oxidized flavodoxin' 15725 '3J coupling constants related to chi1-torsions in oxidized flavodoxin' 15905 '1J coupling constants related to the Ca carbons in Ribonuclease T1' 15906 '1J coupling constants related to the Ca carbons in Frataxin C-terminal domain' 15907 '1J coupling constants related to the Ca carbons in human Ubiquitin' 15908 '1J coupling constants related to the Ca carbons in Xylanase' 15909 '1J coupling constants related to the Ca carbons in DFPase' 5540 '1H, 13C and 15N chemical shift assignments for reduced flavodoxin' 5571 '1H, 13C and 15N chemical shift assignments for oxidized flavodoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Variation in protein C(alpha)-related one-bond J couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18853398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Howard Mark J. . 3 Maestre-Martinez Mitcheell . . 4 Perez Carlos S. . 5 Lohr Frank . . stop_ _Journal_abbreviation 'Magn. Reson. Chem.' _Journal_name_full 'Magnetic Resonance in Chemistry' _Journal_volume 47 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16 _Page_last 30 _Year 2009 _Details . loop_ _Keyword 'data mining' 'one-bond coupling' statistics 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Wang_et_al_1995 _Saveframe_category citation _Citation_full . _Citation_title 'Sequential backbone assignment of isotopically enriched proteins in D2O by deuterium-decoupled HA(CA)N and HA(CACO)N' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7647557 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang A. C. . 2 Grzesiek S. . . 3 Tschudin R. . . 4 Lodi P. J. . 5 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 5 _Journal_issue . _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 376 _Page_last 382 _Year 1995 _Details . loop_ _Keyword '1JCAN measurement in proline' stop_ save_ save_Salzmann_et_al_1998 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY in triple-resonance experiments: New perspectives for sequential NMR assignment of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9811843 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Pervushin K. . . 3 Wider G. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 95 _Journal_issue . _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 13585 _Page_last 13590 _Year 1998 _Details . loop_ _Keyword '1JCACO measurement' '1JCAHA measurement' 'TROSY method' stop_ save_ save_Lohr_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'Recording heteronuclear quantitative J-correlation spectra with internal reference peaks' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Perez C. . . 3 Schmidt J. M. . 4 Ruterjans H. . . stop_ _Journal_abbreviation 'Bull. Magn. Reson.' _Journal_name_full . _Journal_volume 20 _Journal_issue . _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 9 _Page_last 14 _Year 1999 _Details . loop_ _Keyword '1JCAN measurement' 'quantitative J-correlation' stop_ save_ save_Salzmann_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-type triple-resonance experiments for sequential NMR assignments of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Wider G. . . 3 Pervushin K. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 121 _Journal_issue . _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 844 _Page_last 848 _Year 1999 _Details . loop_ _Keyword '1JCACB measurement' 'TROSY method' stop_ save_ save_Yang_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-based HNCO pulse sequence for the measurement of 1HN-15N, 15N-13CO, 1HN-13CO, 13CO-13Ca and 1HN-13Ca dipolar couplings in 15N, 13C, 2H-labeled proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang D. . . 2 Venters R. A. . 3 Mueller G. A. . 4 Choy W. Y. . 5 Kay L. E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 14 _Journal_issue . _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 333 _Page_last 343 _Year 1999 _Details . loop_ _Keyword '1JCACO measurement' stop_ save_ save_Permi_&_Annila_2000 _Saveframe_category citation _Citation_full . _Citation_title 'Transverse relaxation optimised spin-state selective NMR experiments for measurement of residual dipolar couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10805128 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . 2 Annila A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 16 _Journal_issue . _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 221 _Page_last 227 _Year 2000 _Details . loop_ _Keyword '1JCAN measurement' stop_ save_ save_Evenas_et_al_2001 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of 13Ca-13Cb dipolar couplings in 15N,13C,2H-labeled proteins: Application to domain orientation in maltose binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11456973 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evenas J. . . 2 Mittermaier A. . . 3 Yang D. . . 4 Kay L. E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 123 _Journal_issue . _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 2858 _Page_last 2864 _Year 2001 _Details . loop_ _Keyword '1JCACB measurement' stop_ save_ save_Brutscher_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidue HNCA and COHNCA experiments for protein backbone resonance assignment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12081454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brutscher B. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 156 _Journal_issue . _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 155 _Page_last 159 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Nietlispach_et_al_2002 _Saveframe_category citation _Citation_full . _Citation_title 'A novel approach for the sequential backbone assignment of larger proteins: Selective intra-HNCA and DQ-HNCA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12224968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nietlispach D. . . 2 Ito Y. . . 3 Laue E. D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 124 _Journal_issue . _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 11199 _Page_last 11207 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidual HNCA: An experiment for correlating only intraresidual backbone resonances' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12238592 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 23 _Journal_issue . _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 201 _Page_last 209 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Hu_et_al_2003 _Saveframe_category citation _Citation_full . _Citation_title 'A high sensitivity 3D experiment for measuring Calpha-Halpha residual dipolar coupling constants' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu W. . . 2 Zhang Z. . . 3 Chen Y. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 165 _Journal_issue . _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 248 _Page_last 252 _Year 2003 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_2003 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of residual dipolar couplings from 1H to 13Ca and 15N using a simple HNCA-based experiment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14512731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 27 _Journal_issue . _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 341 _Page_last 349 _Year 2003 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Wienk_et_al_2003 _Saveframe_category citation _Citation_full . _Citation_title 'Simultaneous measurement of protein one-bond and two-bond nitrogen-carbon coupling constants using an internally referenced quantitative J-correlated [15N,1H]-TROSY-HNC experiment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12652122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wienk H. L.J. . 2 Martinez M. M. . 3 Yalloway G. N. . 4 Schmidt J. M. . 5 Perez C. . . 6 Ruterjans H. . . 7 Lohr F. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 25 _Journal_issue . _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 133 _Page_last 145 _Year 2003 _Details . loop_ _Keyword '1JCAN measurement' stop_ save_ save_Ball_et_al_2006 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of one-bond 13Ca-1Ha residual dipolar coupling constants in proteins by selective manipulation of CaHa spins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16495100 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ball G. . . 2 Meenan N. . . 3 Bromek K. . . 4 Smith B. O. . 5 Bella J. . . 6 Uhrin D. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 180 _Journal_issue . _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 127 _Page_last 136 _Year 2006 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Flavodoxin oxidized' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $Flavodoxin ligand $FMN stop_ _System_molecular_weight 16149.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'electron transfer' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Flavodoxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Flavodoxin _Molecular_mass 15693.0 _Mol_thiol_state 'all free' loop_ _Biological_function 'electron transfer' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; PKALIVYGSTTGNTEYTAET IARELADAGYEVDSRDAASV EAGGLFEGFDLVLLGCSTWG DDSIELQDDFIPLFDSLEET GAQGRKVACFGCGDSSYEYF CGAVDAIEEKLKNLGAEIVQ DGLRIDGDPRAARDDIVGWA HDVRGAI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 2 PRO 2 3 LYS 3 4 ALA 4 5 LEU 5 6 ILE 6 7 VAL 7 8 TYR 8 9 GLY 9 10 SER 10 11 THR 11 12 THR 12 13 GLY 13 14 ASN 14 15 THR 15 16 GLU 16 17 TYR 17 18 THR 18 19 ALA 19 20 GLU 20 21 THR 21 22 ILE 22 23 ALA 23 24 ARG 24 25 GLU 25 26 LEU 26 27 ALA 27 28 ASP 28 29 ALA 29 30 GLY 30 31 TYR 31 32 GLU 32 33 VAL 33 34 ASP 34 35 SER 35 36 ARG 36 37 ASP 37 38 ALA 38 39 ALA 39 40 SER 40 41 VAL 41 42 GLU 42 43 ALA 43 44 GLY 44 45 GLY 45 46 LEU 46 47 PHE 47 48 GLU 48 49 GLY 49 50 PHE 50 51 ASP 51 52 LEU 52 53 VAL 53 54 LEU 54 55 LEU 55 56 GLY 56 57 CYS 57 58 SER 58 59 THR 59 60 TRP 60 61 GLY 61 62 ASP 62 63 ASP 63 64 SER 64 65 ILE 65 66 GLU 66 67 LEU 67 68 GLN 68 69 ASP 69 70 ASP 70 71 PHE 71 72 ILE 72 73 PRO 73 74 LEU 74 75 PHE 75 76 ASP 76 77 SER 77 78 LEU 78 79 GLU 79 80 GLU 80 81 THR 81 82 GLY 82 83 ALA 83 84 GLN 84 85 GLY 85 86 ARG 86 87 LYS 87 88 VAL 88 89 ALA 89 90 CYS 90 91 PHE 91 92 GLY 92 93 CYS 93 94 GLY 94 95 ASP 95 96 SER 96 97 SER 97 98 TYR 98 99 GLU 99 100 TYR 100 101 PHE 101 102 CYS 102 103 GLY 103 104 ALA 104 105 VAL 105 106 ASP 106 107 ALA 107 108 ILE 108 109 GLU 109 110 GLU 110 111 LYS 111 112 LEU 112 113 LYS 113 114 ASN 114 115 LEU 115 116 GLY 116 117 ALA 117 118 GLU 118 119 ILE 119 120 VAL 120 121 GLN 121 122 ASP 122 123 GLY 123 124 LEU 124 125 ARG 125 126 ILE 126 127 ASP 127 128 GLY 128 129 ASP 129 130 PRO 130 131 ARG 131 132 ALA 132 133 ALA 133 134 ARG 134 135 ASP 135 136 ASP 136 137 ILE 137 138 VAL 138 139 GLY 139 140 TRP 140 141 ALA 141 142 HIS 142 143 ASP 143 144 VAL 144 145 ARG 145 146 GLY 146 147 ALA 147 148 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 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 BMRB 15724 Flavodoxin 100.00 147 100.00 100.00 4.37e-99 BMRB 15725 Flavodoxin 100.00 147 100.00 100.00 4.37e-99 BMRB 16579 Flavodoxin 100.00 147 100.00 100.00 4.37e-99 PDB 1AKQ "D95a Oxidized Flavodoxin Mutant From D. Vulgaris" 100.00 147 99.32 99.32 3.68e-98 PDB 1AKR "G61a Oxidized Flavodoxin Mutant" 100.00 147 99.32 99.32 1.69e-98 PDB 1AKT "G61n Oxidized Flavodoxin Mutant" 100.00 147 99.32 99.32 1.79e-98 PDB 1AKU "D95a Hydroquinone Flavodoxin Mutant From D. Vulgaris" 100.00 147 99.32 99.32 3.68e-98 PDB 1AKV "D95a Semiquinone Flavodoxin Mutant From D. Vulgaris" 100.00 147 99.32 99.32 3.68e-98 PDB 1AKW "G61l Oxidized Flavodoxin Mutant" 100.00 147 99.32 99.32 7.24e-98 PDB 1AZL "G61v Flavodoxin Mutant From Desulfovibrio Vulgaris" 100.00 147 99.32 99.32 5.69e-98 PDB 1BU5 "X-Ray Crystal Structure Of The Desulfovibrio Vulgaris (Hildenborough) Apoflavodoxin-Riboflavin Complex" 100.00 147 100.00 100.00 4.37e-99 PDB 1C7E "D95e Hydroquinone Flavodoxin Mutant From D. Vulgaris" 100.00 147 99.32 100.00 1.59e-98 PDB 1C7F "D95e Oxidized Flavodoxin Mutant From D. Vulgaris" 100.00 147 99.32 100.00 1.59e-98 PDB 1F4P "Y98w Flavodoxin Mutant 1.5a (D. Vulgaris)" 100.00 147 99.32 100.00 2.83e-98 PDB 1FX1 "A Crystallographic Structural Study Of The Oxidation States Of Desulfovibrio Vulgaris Flavodoxin" 100.00 148 98.64 100.00 1.79e-98 PDB 1I1O "Room Temperature Crystal Structure Flavodoxin D. Vulgaris Mutant Y98h At 2.0 Ang. Resolution" 99.32 147 99.32 100.00 2.57e-97 PDB 1J8Q "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris Wild-Type At 1.35 Angstrom Resolution" 99.32 147 100.00 100.00 6.42e-98 PDB 1J9E "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S35c Mutant At 1.44 Angstrom Resolution" 99.32 147 99.32 99.32 6.30e-97 PDB 1J9G "Low Temperature (100k) Crystal Structure Of Flavodoxin D. Vulgaris S64c Mutant, Monomer Oxidised, At 2.4 Angstrom Resolution" 99.32 147 99.32 99.32 6.30e-97 PDB 1WSB "Flavodoxin Mutant- S64c" 99.32 148 99.32 99.32 4.35e-97 PDB 1WSW "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Dimer, Semiquinone State" 99.32 148 99.32 99.32 4.35e-97 PDB 1XT6 "S35c Flavodoxin Mutant In The Semiquinone State" 99.32 147 99.32 99.32 6.30e-97 PDB 1XYV "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Monomer, Semiquinone State" 99.32 148 99.32 99.32 4.35e-97 PDB 1XYY "Low Temperature (100k) Crystal Structure Of Flavodoxin Mutant S64c, Homodimer, Oxidised State" 99.32 148 99.32 99.32 4.35e-97 PDB 2FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 99.32 147 100.00 100.00 6.42e-98 PDB 3FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 99.32 147 100.00 100.00 6.42e-98 PDB 4FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 99.32 147 100.00 100.00 6.42e-98 PDB 5FX2 "Comparison Of The Crystal Structures Of A Flavodoxin In Its Three Oxidation States At Cryogenic Temperatures" 99.32 147 100.00 100.00 6.42e-98 GB AAA23367 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 100.00 100.00 3.40e-99 GB AAS97152 "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 148 100.00 100.00 3.40e-99 GB ABM27599 "flavodoxin [Desulfovibrio vulgaris DP4]" 100.00 148 97.28 98.64 3.94e-97 GB ADP87615 "flavodoxin [Desulfovibrio vulgaris RCH1]" 100.00 148 100.00 100.00 3.40e-99 PRF 1501261A flavodoxin 100.00 148 100.00 100.00 3.40e-99 PRF 1804236A flavodoxin 100.00 148 100.00 100.00 3.40e-99 REF WP_010939949 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 100.00 100.00 3.40e-99 REF WP_011791702 "flavodoxin [Desulfovibrio vulgaris]" 100.00 148 97.28 98.64 3.94e-97 REF YP_011892 "flavodoxin [Desulfovibrio vulgaris str. Hildenborough]" 100.00 148 100.00 100.00 3.40e-99 SP P00323 "RecName: Full=Flavodoxin" 100.00 148 100.00 100.00 3.40e-99 stop_ save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type non-polymer _Name_common "FMN (FLAVIN MONONUCLEOTIDE)" _BMRB_code . _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 15:48:46 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C5A C5A C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? N10 N10 N . 0 . ? C10 C10 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? HO4' HO4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 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 N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4A ? ? DOUB C4A N5 ? ? SING C4A C10 ? ? SING N5 C5A ? ? DOUB C5A C6 ? ? SING C5A C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? SING O3P HOP3 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Flavodoxin 'Desulfovibrio vulgaris' 881 Bacteria . Desulfovibrio vulgaris Hildenborough stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Flavodoxin 'recombinant technology' . Escherichia coli TG2 pDKFL300 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_doubly_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Flavodoxin 2.1 mM '[U-98% 13C; U-98% 15N]' 'potassium phosphate' 10 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_jeval _Saveframe_category software _Name jeval _Version . loop_ _Vendor _Address _Electronic_address 'JM Schmidt' 'Dept. of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, United Kingdom' j.m.schmidt@kent.ac.uk stop_ loop_ _Task 'coupling constant extraction' 'data analysis' 'multiplet simulation' stop_ _Details 'Matlab-based suite of utilities for the display, selection, and simulation of 2D multiplet projections from multi-dimensional NMR spectra' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details '1H{13C,15N}-triple-resonance z-gradient probe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'cryogenically cooled triple-resonance z-gradient probe' save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'room-temperature and cryogenic triple-resonance z-gradient probes' save_ ############################# # NMR applied experiments # ############################# save_3D_Ca-coupled_[15N,1H]-TROSY-HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled [15N,1H]-TROSY-HNCO' _Sample_label $doubly_labeled save_ save_3D_Cb-coupled_[15N,1H]-TROSY-HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_2D_IPAP-type_HN(CO-a/b-NCa-J)-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' _Sample_label $doubly_labeled save_ save_3D_quantitative_J-correlated_[15N,1H]-TROSY-HNC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D quantitative J-correlated [15N,1H]-TROSY-HNC' _Sample_label $doubly_labeled save_ save_3D_Ca-coupled_HA(CACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled HA(CACO)NH' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-iHNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_3D_1Ha-13Ca_multiple-quantum_HCAN_quantitative_J_correlation_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' _Sample_label $doubly_labeled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.0 . pH pressure 1 . atm temperature 300 . K stop_ save_ ######################## # Coupling constants # ######################## save_1JCaCO _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Ca-coupled [15N,1H]-TROSY-HNCO' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCACO 1 PRO CA 1 PRO C 52.11 . . 0.50 2 1JCACO 2 LYS CA 2 LYS C 53.09 . . 0.50 3 1JCACO 3 ALA CA 3 ALA C 52.71 . . 0.50 4 1JCACO 4 LEU CA 4 LEU C 52.08 . . 0.50 5 1JCACO 5 ILE CA 5 ILE C 52.85 . . 0.50 6 1JCACO 6 VAL CA 6 VAL C 52.83 . . 0.50 7 1JCACO 7 TYR CA 7 TYR C 54.05 . . 0.50 8 1JCACO 8 GLY CA 8 GLY C 53.08 . . 0.50 9 1JCACO 9 SER CA 9 SER C 53.87 . . 0.50 10 1JCACO 10 THR CA 10 THR C 52.70 . . 0.50 11 1JCACO 11 THR CA 11 THR C 53.48 . . 0.50 12 1JCACO 12 GLY CA 12 GLY C 52.85 . . 0.50 13 1JCACO 13 ASN CA 13 ASN C 54.16 . . 0.50 14 1JCACO 14 THR CA 14 THR C 50.15 . . 0.50 15 1JCACO 15 GLU CA 15 GLU C 52.09 . . 0.50 16 1JCACO 16 TYR CA 16 TYR C 53.11 . . 0.50 17 1JCACO 17 THR CA 17 THR C 49.65 . . 0.50 18 1JCACO 18 ALA CA 18 ALA C 52.98 . . 0.50 19 1JCACO 19 GLU CA 19 GLU C 52.31 . . 0.50 20 1JCACO 20 THR CA 20 THR C 50.89 . . 0.50 21 1JCACO 21 ILE CA 21 ILE C 52.87 . . 0.50 22 1JCACO 22 ALA CA 22 ALA C 53.22 . . 0.50 23 1JCACO 23 ARG CA 23 ARG C 52.90 . . 0.50 24 1JCACO 24 GLU CA 24 GLU C 52.36 . . 0.50 25 1JCACO 25 LEU CA 25 LEU C 52.99 . . 0.50 26 1JCACO 26 ALA CA 26 ALA C 52.26 . . 0.50 27 1JCACO 27 ASP CA 27 ASP C 52.60 . . 0.50 28 1JCACO 28 ALA CA 28 ALA C 52.40 . . 0.50 29 1JCACO 29 GLY CA 29 GLY C 52.86 . . 0.50 30 1JCACO 30 TYR CA 30 TYR C 51.24 . . 0.50 31 1JCACO 31 GLU CA 31 GLU C 51.74 . . 0.50 32 1JCACO 32 VAL CA 32 VAL C 53.50 . . 0.50 33 1JCACO 33 ASP CA 33 ASP C 54.44 . . 0.50 34 1JCACO 34 SER CA 34 SER C 52.95 . . 0.50 35 1JCACO 35 ARG CA 35 ARG C 53.85 . . 0.50 36 1JCACO 36 ASP CA 36 ASP C 51.96 . . 0.50 37 1JCACO 37 ALA CA 37 ALA C 52.83 . . 0.50 38 1JCACO 38 ALA CA 38 ALA C 52.60 . . 0.50 39 1JCACO 39 SER CA 39 SER C 52.96 . . 0.50 40 1JCACO 40 VAL CA 40 VAL C 52.64 . . 0.50 41 1JCACO 41 GLU CA 41 GLU C 51.59 . . 0.50 42 1JCACO 42 ALA CA 42 ALA C 53.70 . . 0.50 43 1JCACO 43 GLY CA 43 GLY C 53.81 . . 0.50 44 1JCACO 44 GLY CA 44 GLY C 51.71 . . 0.50 45 1JCACO 45 LEU CA 45 LEU C 53.49 . . 0.50 46 1JCACO 46 PHE CA 46 PHE C 52.98 . . 0.50 47 1JCACO 47 GLU CA 47 GLU C 53.05 . . 0.50 48 1JCACO 48 GLY CA 48 GLY C 52.71 . . 0.50 49 1JCACO 49 PHE CA 49 PHE C 53.08 . . 0.50 50 1JCACO 50 ASP CA 50 ASP C 52.41 . . 0.50 51 1JCACO 51 LEU CA 51 LEU C 52.58 . . 0.50 52 1JCACO 52 VAL CA 52 VAL C 53.68 . . 0.50 53 1JCACO 53 LEU CA 53 LEU C 53.18 . . 0.50 54 1JCACO 54 LEU CA 54 LEU C 53.87 . . 0.50 55 1JCACO 55 GLY CA 55 GLY C 52.97 . . 0.50 56 1JCACO 56 CYS CA 56 CYS C 54.31 . . 0.50 57 1JCACO 57 SER CA 57 SER C 52.11 . . 0.50 58 1JCACO 58 THR CA 58 THR C 52.44 . . 0.50 59 1JCACO 59 TRP CA 59 TRP C 51.38 . . 0.50 60 1JCACO 60 GLY CA 60 GLY C 52.62 . . 0.50 61 1JCACO 61 ASP CA 61 ASP C 53.68 . . 0.50 62 1JCACO 62 ASP CA 62 ASP C 53.00 . . 0.50 63 1JCACO 63 SER CA 63 SER C 51.16 . . 0.50 64 1JCACO 64 ILE CA 64 ILE C 53.24 . . 0.50 65 1JCACO 65 GLU CA 65 GLU C 52.28 . . 0.50 66 1JCACO 66 LEU CA 66 LEU C 51.77 . . 0.50 67 1JCACO 67 GLN CA 67 GLN C 52.01 . . 0.50 68 1JCACO 68 ASP CA 68 ASP C 54.10 . . 0.50 69 1JCACO 69 ASP CA 69 ASP C 52.08 . . 0.50 70 1JCACO 70 PHE CA 70 PHE C 52.64 . . 0.50 71 1JCACO 72 PRO CA 72 PRO C 54.53 . . 0.50 72 1JCACO 73 LEU CA 73 LEU C 51.96 . . 0.50 73 1JCACO 74 PHE CA 74 PHE C 53.21 . . 0.50 74 1JCACO 75 ASP CA 75 ASP C 52.97 . . 0.50 75 1JCACO 76 SER CA 76 SER C 51.98 . . 0.50 76 1JCACO 77 LEU CA 77 LEU C 53.34 . . 0.50 77 1JCACO 78 GLU CA 78 GLU C 53.03 . . 0.50 78 1JCACO 79 GLU CA 79 GLU C 52.37 . . 0.50 79 1JCACO 80 THR CA 80 THR C 54.13 . . 0.50 80 1JCACO 81 GLY CA 81 GLY C 52.64 . . 0.50 81 1JCACO 82 ALA CA 82 ALA C 53.71 . . 0.50 82 1JCACO 83 GLN CA 83 GLN C 52.96 . . 0.50 83 1JCACO 84 GLY CA 84 GLY C 51.95 . . 0.50 84 1JCACO 85 ARG CA 85 ARG C 52.20 . . 0.50 85 1JCACO 86 LYS CA 86 LYS C 53.39 . . 0.50 86 1JCACO 87 VAL CA 87 VAL C 52.54 . . 0.50 87 1JCACO 88 ALA CA 88 ALA C 51.68 . . 0.50 88 1JCACO 89 CYS CA 89 CYS C 52.88 . . 0.50 89 1JCACO 90 PHE CA 90 PHE C 52.99 . . 0.50 90 1JCACO 91 GLY CA 91 GLY C 52.47 . . 0.50 91 1JCACO 92 CYS CA 92 CYS C 50.95 . . 0.50 92 1JCACO 93 GLY CA 93 GLY C 50.60 . . 0.50 93 1JCACO 94 ASP CA 94 ASP C 54.51 . . 0.50 94 1JCACO 95 SER CA 95 SER C 51.26 . . 0.50 95 1JCACO 96 SER CA 96 SER C 51.44 . . 0.50 96 1JCACO 97 TYR CA 97 TYR C 51.65 . . 0.50 97 1JCACO 98 GLU CA 98 GLU C 52.90 . . 0.50 98 1JCACO 99 TYR CA 99 TYR C 52.52 . . 0.50 99 1JCACO 100 PHE CA 100 PHE C 52.82 . . 0.50 100 1JCACO 101 CYS CA 101 CYS C 51.01 . . 0.50 101 1JCACO 102 GLY CA 102 GLY C 53.19 . . 0.50 102 1JCACO 103 ALA CA 103 ALA C 53.13 . . 0.50 103 1JCACO 104 VAL CA 104 VAL C 52.60 . . 0.50 104 1JCACO 105 ASP CA 105 ASP C 52.81 . . 0.50 105 1JCACO 106 ALA CA 106 ALA C 52.39 . . 0.50 106 1JCACO 107 ILE CA 107 ILE C 53.40 . . 0.50 107 1JCACO 108 GLU CA 108 GLU C 53.38 . . 0.50 108 1JCACO 109 GLU CA 109 GLU C 53.01 . . 0.50 109 1JCACO 110 LYS CA 110 LYS C 52.49 . . 0.50 110 1JCACO 111 LEU CA 111 LEU C 53.10 . . 0.50 111 1JCACO 112 LYS CA 112 LYS C 52.41 . . 0.50 112 1JCACO 113 ASN CA 113 ASN C 52.88 . . 0.50 113 1JCACO 114 LEU CA 114 LEU C 52.48 . . 0.50 114 1JCACO 115 GLY CA 115 GLY C 52.40 . . 0.50 115 1JCACO 116 ALA CA 116 ALA C 51.21 . . 0.50 116 1JCACO 117 GLU CA 117 GLU C 52.84 . . 0.50 117 1JCACO 118 ILE CA 118 ILE C 52.36 . . 0.50 118 1JCACO 119 VAL CA 119 VAL C 53.30 . . 0.50 119 1JCACO 120 GLN CA 120 GLN C 51.36 . . 0.50 120 1JCACO 121 ASP CA 121 ASP C 52.19 . . 0.50 121 1JCACO 122 GLY CA 122 GLY C 51.83 . . 0.50 122 1JCACO 123 LEU CA 123 LEU C 52.56 . . 0.50 123 1JCACO 124 ARG CA 124 ARG C 54.22 . . 0.50 124 1JCACO 125 ILE CA 125 ILE C 53.88 . . 0.50 125 1JCACO 126 ASP CA 126 ASP C 53.15 . . 0.50 126 1JCACO 127 GLY CA 127 GLY C 51.88 . . 0.50 127 1JCACO 129 PRO CA 129 PRO C 53.22 . . 0.50 128 1JCACO 130 ARG CA 130 ARG C 52.49 . . 0.50 129 1JCACO 131 ALA CA 131 ALA C 51.94 . . 0.50 130 1JCACO 132 ALA CA 132 ALA C 52.27 . . 0.50 131 1JCACO 133 ARG CA 133 ARG C 53.72 . . 0.50 132 1JCACO 134 ASP CA 134 ASP C 53.01 . . 0.50 133 1JCACO 135 ASP CA 135 ASP C 52.33 . . 0.50 134 1JCACO 136 ILE CA 136 ILE C 52.71 . . 0.50 135 1JCACO 137 VAL CA 137 VAL C 53.17 . . 0.50 136 1JCACO 138 GLY CA 138 GLY C 52.56 . . 0.50 137 1JCACO 139 TRP CA 139 TRP C 53.10 . . 0.50 138 1JCACO 140 ALA CA 140 ALA C 53.23 . . 0.50 139 1JCACO 141 HIS CA 141 HIS C 52.78 . . 0.50 140 1JCACO 142 ASP CA 142 ASP C 52.86 . . 0.50 141 1JCACO 143 VAL CA 143 VAL C 52.82 . . 0.50 142 1JCACO 144 ARG CA 144 ARG C 52.62 . . 0.50 143 1JCACO 145 GLY CA 145 GLY C 52.27 . . 0.50 144 1JCACO 146 ALA CA 146 ALA C 52.94 . . 0.50 stop_ save_ save_1JCaN_ _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' '3D quantitative J-correlated [15N,1H]-TROSY-HNC' '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAN 1 PRO CA 1 PRO N 6.78 . . 0.50 2 1JCAN 2 LYS CA 2 LYS N 10.67 . . 0.50 3 1JCAN 3 ALA CA 3 ALA N 11.30 . . 0.50 4 1JCAN 4 LEU CA 4 LEU N 9.76 . . 0.50 5 1JCAN 5 ILE CA 5 ILE N 10.34 . . 0.50 6 1JCAN 6 VAL CA 6 VAL N 10.23 . . 0.50 7 1JCAN 7 TYR CA 7 TYR N 11.95 . . 0.50 8 1JCAN 8 GLY CA 8 GLY N 11.04 . . 0.50 9 1JCAN 9 SER CA 9 SER N 10.94 . . 0.50 10 1JCAN 10 THR CA 10 THR N 9.09 . . 0.50 11 1JCAN 11 THR CA 11 THR N 9.59 . . 0.50 12 1JCAN 12 GLY CA 12 GLY N 10.91 . . 0.50 13 1JCAN 13 ASN CA 13 ASN N 9.15 . . 0.50 14 1JCAN 14 THR CA 14 THR N 9.26 . . 0.50 15 1JCAN 15 GLU CA 15 GLU N 9.04 . . 0.50 16 1JCAN 16 TYR CA 16 TYR N 8.81 . . 0.50 17 1JCAN 18 ALA CA 18 ALA N 9.14 . . 0.50 18 1JCAN 19 GLU CA 19 GLU N 9.75 . . 0.50 19 1JCAN 20 THR CA 20 THR N 10.19 . . 0.50 20 1JCAN 21 ILE CA 21 ILE N 9.29 . . 0.50 21 1JCAN 22 ALA CA 22 ALA N 9.89 . . 0.50 22 1JCAN 23 ARG CA 23 ARG N 9.83 . . 0.50 23 1JCAN 24 GLU CA 24 GLU N 9.46 . . 0.50 24 1JCAN 25 LEU CA 25 LEU N 8.00 . . 0.50 25 1JCAN 26 ALA CA 26 ALA N 9.75 . . 0.50 26 1JCAN 27 ASP CA 27 ASP N 9.91 . . 0.50 27 1JCAN 28 ALA CA 28 ALA N 9.95 . . 0.50 28 1JCAN 29 GLY CA 29 GLY N 10.69 . . 0.50 29 1JCAN 30 TYR CA 30 TYR N 10.97 . . 0.50 30 1JCAN 31 GLU CA 31 GLU N 9.73 . . 0.50 31 1JCAN 32 VAL CA 32 VAL N 10.42 . . 0.50 32 1JCAN 33 ASP CA 33 ASP N 9.90 . . 0.50 33 1JCAN 34 SER CA 34 SER N 11.00 . . 0.50 34 1JCAN 35 ARG CA 35 ARG N 10.87 . . 0.50 35 1JCAN 36 ASP CA 36 ASP N 10.83 . . 0.50 36 1JCAN 37 ALA CA 37 ALA N 9.54 . . 0.50 37 1JCAN 38 ALA CA 38 ALA N 9.15 . . 0.50 38 1JCAN 39 SER CA 39 SER N 10.35 . . 0.50 39 1JCAN 40 VAL CA 40 VAL N 11.66 . . 0.50 40 1JCAN 41 GLU CA 41 GLU N 10.99 . . 0.50 41 1JCAN 43 GLY CA 43 GLY N 11.27 . . 0.50 42 1JCAN 44 GLY CA 44 GLY N 10.09 . . 0.50 43 1JCAN 45 LEU CA 45 LEU N 8.30 . . 0.50 44 1JCAN 46 PHE CA 46 PHE N 9.01 . . 0.50 45 1JCAN 47 GLU CA 47 GLU N 11.33 . . 0.50 46 1JCAN 48 GLY CA 48 GLY N 10.37 . . 0.50 47 1JCAN 49 PHE CA 49 PHE N 10.58 . . 0.50 48 1JCAN 50 ASP CA 50 ASP N 9.39 . . 0.50 49 1JCAN 51 LEU CA 51 LEU N 9.96 . . 0.50 50 1JCAN 52 VAL CA 52 VAL N 10.22 . . 0.50 51 1JCAN 53 LEU CA 53 LEU N 9.32 . . 0.50 52 1JCAN 54 LEU CA 54 LEU N 9.05 . . 0.50 53 1JCAN 55 GLY CA 55 GLY N 12.03 . . 0.50 54 1JCAN 56 CYS CA 56 CYS N 11.32 . . 0.50 55 1JCAN 57 SER CA 57 SER N 12.83 . . 0.50 56 1JCAN 58 THR CA 58 THR N 11.84 . . 0.50 57 1JCAN 59 TRP CA 59 TRP N 12.05 . . 0.50 58 1JCAN 60 GLY CA 60 GLY N 11.62 . . 0.50 59 1JCAN 61 ASP CA 61 ASP N 9.81 . . 0.50 60 1JCAN 62 ASP CA 62 ASP N 9.13 . . 0.50 61 1JCAN 63 SER CA 63 SER N 12.75 . . 0.50 62 1JCAN 64 ILE CA 64 ILE N 10.88 . . 0.50 63 1JCAN 65 GLU CA 65 GLU N 11.14 . . 0.50 64 1JCAN 66 LEU CA 66 LEU N 9.97 . . 0.50 65 1JCAN 67 GLN CA 67 GLN N 11.40 . . 0.50 66 1JCAN 69 ASP CA 69 ASP N 9.45 . . 0.50 67 1JCAN 70 PHE CA 70 PHE N 8.68 . . 0.50 68 1JCAN 71 ILE CA 71 ILE N 9.14 . . 0.50 69 1JCAN 72 PRO CA 72 PRO N 9.40 . . 0.50 70 1JCAN 73 LEU CA 73 LEU N 8.00 . . 0.50 71 1JCAN 74 PHE CA 74 PHE N 8.81 . . 0.50 72 1JCAN 75 ASP CA 75 ASP N 9.75 . . 0.50 73 1JCAN 76 SER CA 76 SER N 10.47 . . 0.50 74 1JCAN 77 LEU CA 77 LEU N 8.19 . . 0.50 75 1JCAN 78 GLU CA 78 GLU N 9.02 . . 0.50 76 1JCAN 79 GLU CA 79 GLU N 9.65 . . 0.50 77 1JCAN 80 THR CA 80 THR N 10.22 . . 0.50 78 1JCAN 81 GLY CA 81 GLY N 10.32 . . 0.50 79 1JCAN 82 ALA CA 82 ALA N 9.89 . . 0.50 80 1JCAN 83 GLN CA 83 GLN N 11.03 . . 0.50 81 1JCAN 84 GLY CA 84 GLY N 9.96 . . 0.50 82 1JCAN 85 ARG CA 85 ARG N 11.53 . . 0.50 83 1JCAN 86 LYS CA 86 LYS N 9.89 . . 0.50 84 1JCAN 87 VAL CA 87 VAL N 11.33 . . 0.50 85 1JCAN 88 ALA CA 88 ALA N 12.47 . . 0.50 86 1JCAN 89 CYS CA 89 CYS N 12.47 . . 0.50 87 1JCAN 90 PHE CA 90 PHE N 11.59 . . 0.50 88 1JCAN 91 GLY CA 91 GLY N 13.37 . . 0.50 89 1JCAN 92 CYS CA 92 CYS N 12.69 . . 0.50 90 1JCAN 93 GLY CA 93 GLY N 12.40 . . 0.50 91 1JCAN 94 ASP CA 94 ASP N 10.38 . . 0.50 92 1JCAN 95 SER CA 95 SER N 10.19 . . 0.50 93 1JCAN 96 SER CA 96 SER N 9.67 . . 0.50 94 1JCAN 98 GLU CA 98 GLU N 9.87 . . 0.50 95 1JCAN 99 TYR CA 99 TYR N 9.29 . . 0.50 96 1JCAN 100 PHE CA 100 PHE N 8.95 . . 0.50 97 1JCAN 101 CYS CA 101 CYS N 10.26 . . 0.50 98 1JCAN 102 GLY CA 102 GLY N 10.52 . . 0.50 99 1JCAN 104 VAL CA 104 VAL N 8.74 . . 0.50 100 1JCAN 105 ASP CA 105 ASP N 8.95 . . 0.50 101 1JCAN 107 ILE CA 107 ILE N 9.61 . . 0.50 102 1JCAN 108 GLU CA 108 GLU N 9.13 . . 0.50 103 1JCAN 109 GLU CA 109 GLU N 9.78 . . 0.50 104 1JCAN 110 LYS CA 110 LYS N 9.79 . . 0.50 105 1JCAN 111 LEU CA 111 LEU N 8.28 . . 0.50 106 1JCAN 112 LYS CA 112 LYS N 9.64 . . 0.50 107 1JCAN 114 LEU CA 114 LEU N 7.92 . . 0.50 108 1JCAN 115 GLY CA 115 GLY N 10.87 . . 0.50 109 1JCAN 116 ALA CA 116 ALA N 11.56 . . 0.50 110 1JCAN 118 ILE CA 118 ILE N 9.49 . . 0.50 111 1JCAN 119 VAL CA 119 VAL N 9.08 . . 0.50 112 1JCAN 120 GLN CA 120 GLN N 12.32 . . 0.50 113 1JCAN 122 GLY CA 122 GLY N 12.02 . . 0.50 114 1JCAN 123 LEU CA 123 LEU N 9.45 . . 0.50 115 1JCAN 124 ARG CA 124 ARG N 9.22 . . 0.50 116 1JCAN 125 ILE CA 125 ILE N 10.69 . . 0.50 117 1JCAN 126 ASP CA 126 ASP N 10.50 . . 0.50 118 1JCAN 127 GLY CA 127 GLY N 12.31 . . 0.50 119 1JCAN 129 PRO CA 129 PRO N 9.66 . . 0.50 120 1JCAN 130 ARG CA 130 ARG N 9.10 . . 0.50 121 1JCAN 131 ALA CA 131 ALA N 9.47 . . 0.50 122 1JCAN 132 ALA CA 132 ALA N 9.65 . . 0.50 123 1JCAN 133 ARG CA 133 ARG N 9.92 . . 0.50 124 1JCAN 134 ASP CA 134 ASP N 9.64 . . 0.50 125 1JCAN 136 ILE CA 136 ILE N 9.35 . . 0.50 126 1JCAN 137 VAL CA 137 VAL N 9.18 . . 0.50 127 1JCAN 138 GLY CA 138 GLY N 10.19 . . 0.50 128 1JCAN 139 TRP CA 139 TRP N 9.16 . . 0.50 129 1JCAN 140 ALA CA 140 ALA N 9.86 . . 0.50 130 1JCAN 141 HIS CA 141 HIS N 9.99 . . 0.50 131 1JCAN 142 ASP CA 142 ASP N 9.74 . . 0.50 132 1JCAN 143 VAL CA 143 VAL N 9.19 . . 0.50 133 1JCAN 144 ARG CA 144 ARG N 10.08 . . 0.50 134 1JCAN 145 GLY CA 145 GLY N 10.65 . . 0.50 135 1JCAN 146 ALA CA 146 ALA N 9.88 . . 0.50 136 1JCAN 147 ILE CA 147 ILE N 10.03 . . 0.50 stop_ save_ save_1JCaHa _Saveframe_category coupling_constants _Details '28-ms constant-time Ca evolution in 3D TROSY experiments' loop_ _Experiment_label '3D Ca-coupled HA(CACO)NH' '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAHA 1 PRO CA 1 PRO HA 150.61 . . 0.50 2 1JCAHA 2 LYS CA 2 LYS HA 141.79 . . 0.50 3 1JCAHA 3 ALA CA 3 ALA HA 143.42 . . 0.50 4 1JCAHA 4 LEU CA 4 LEU HA 142.51 . . 0.50 5 1JCAHA 5 ILE CA 5 ILE HA 142.31 . . 0.50 6 1JCAHA 6 VAL CA 6 VAL HA 143.70 . . 0.50 7 1JCAHA 7 TYR CA 7 TYR HA 141.95 . . 0.50 8 1JCAHA 9 SER CA 9 SER HA 143.37 . . 0.50 9 1JCAHA 10 THR CA 10 THR HA 146.92 . . 0.50 10 1JCAHA 11 THR CA 11 THR HA 136.09 . . 0.50 11 1JCAHA 13 ASN CA 13 ASN HA 147.99 . . 0.50 12 1JCAHA 14 THR CA 14 THR HA 144.47 . . 0.50 13 1JCAHA 15 GLU CA 15 GLU HA 151.02 . . 0.50 14 1JCAHA 16 TYR CA 16 TYR HA 153.45 . . 0.50 15 1JCAHA 17 THR CA 17 THR HA 148.44 . . 0.50 16 1JCAHA 18 ALA CA 18 ALA HA 146.65 . . 0.50 17 1JCAHA 19 GLU CA 19 GLU HA 149.41 . . 0.50 18 1JCAHA 20 THR CA 20 THR HA 147.17 . . 0.50 19 1JCAHA 21 ILE CA 21 ILE HA 146.55 . . 0.50 20 1JCAHA 22 ALA CA 22 ALA HA 145.75 . . 0.50 21 1JCAHA 23 ARG CA 23 ARG HA 146.78 . . 0.50 22 1JCAHA 24 GLU CA 24 GLU HA 147.17 . . 0.50 23 1JCAHA 25 LEU CA 25 LEU HA 145.45 . . 0.50 24 1JCAHA 26 ALA CA 26 ALA HA 151.06 . . 0.50 25 1JCAHA 27 ASP CA 27 ASP HA 147.91 . . 0.50 26 1JCAHA 28 ALA CA 28 ALA HA 141.78 . . 0.50 27 1JCAHA 30 TYR CA 30 TYR HA 144.66 . . 0.50 28 1JCAHA 31 GLU CA 31 GLU HA 142.62 . . 0.50 29 1JCAHA 32 VAL CA 32 VAL HA 140.94 . . 0.50 30 1JCAHA 33 ASP CA 33 ASP HA 142.23 . . 0.50 31 1JCAHA 34 SER CA 34 SER HA 142.55 . . 0.50 32 1JCAHA 35 ARG CA 35 ARG HA 140.81 . . 0.50 33 1JCAHA 36 ASP CA 36 ASP HA 148.42 . . 0.50 34 1JCAHA 37 ALA CA 37 ALA HA 145.80 . . 0.50 35 1JCAHA 38 ALA CA 38 ALA HA 146.38 . . 0.50 36 1JCAHA 39 SER CA 39 SER HA 140.65 . . 0.50 37 1JCAHA 40 VAL CA 40 VAL HA 141.04 . . 0.50 38 1JCAHA 41 GLU CA 41 GLU HA 141.74 . . 0.50 39 1JCAHA 42 ALA CA 42 ALA HA 146.39 . . 0.50 40 1JCAHA 45 LEU CA 45 LEU HA 147.97 . . 0.50 41 1JCAHA 46 PHE CA 46 PHE HA 140.76 . . 0.50 42 1JCAHA 47 GLU CA 47 GLU HA 141.96 . . 0.50 43 1JCAHA 49 PHE CA 49 PHE HA 139.90 . . 0.50 44 1JCAHA 50 ASP CA 50 ASP HA 148.50 . . 0.50 45 1JCAHA 51 LEU CA 51 LEU HA 144.59 . . 0.50 46 1JCAHA 52 VAL CA 52 VAL HA 142.12 . . 0.50 47 1JCAHA 53 LEU CA 53 LEU HA 143.32 . . 0.50 48 1JCAHA 54 LEU CA 54 LEU HA 142.69 . . 0.50 49 1JCAHA 56 CYS CA 56 CYS HA 145.17 . . 0.50 50 1JCAHA 57 SER CA 57 SER HA 139.03 . . 0.50 51 1JCAHA 58 THR CA 58 THR HA 144.32 . . 0.50 52 1JCAHA 59 TRP CA 59 TRP HA 139.80 . . 0.50 53 1JCAHA 61 ASP CA 61 ASP HA 144.99 . . 0.50 54 1JCAHA 62 ASP CA 62 ASP HA 140.68 . . 0.50 55 1JCAHA 63 SER CA 63 SER HA 141.96 . . 0.50 56 1JCAHA 64 ILE CA 64 ILE HA 141.25 . . 0.50 57 1JCAHA 65 GLU CA 65 GLU HA 141.68 . . 0.50 58 1JCAHA 66 LEU CA 66 LEU HA 139.63 . . 0.50 59 1JCAHA 67 GLN CA 67 GLN HA 142.65 . . 0.50 60 1JCAHA 68 ASP CA 68 ASP HA 148.44 . . 0.50 61 1JCAHA 69 ASP CA 69 ASP HA 149.03 . . 0.50 62 1JCAHA 70 PHE CA 70 PHE HA 146.23 . . 0.50 63 1JCAHA 71 ILE CA 71 ILE HA 143.97 . . 0.50 64 1JCAHA 72 PRO CA 72 PRO HA 150.62 . . 0.50 65 1JCAHA 73 LEU CA 73 LEU HA 147.68 . . 0.50 66 1JCAHA 74 PHE CA 74 PHE HA 147.26 . . 0.50 67 1JCAHA 75 ASP CA 75 ASP HA 146.12 . . 0.50 68 1JCAHA 76 SER CA 76 SER HA 139.09 . . 0.50 69 1JCAHA 77 LEU CA 77 LEU HA 144.37 . . 0.50 70 1JCAHA 78 GLU CA 78 GLU HA 145.09 . . 0.50 71 1JCAHA 79 GLU CA 79 GLU HA 144.10 . . 0.50 72 1JCAHA 80 THR CA 80 THR HA 145.08 . . 0.50 73 1JCAHA 82 ALA CA 82 ALA HA 142.29 . . 0.50 74 1JCAHA 83 GLN CA 83 GLN HA 144.18 . . 0.50 75 1JCAHA 85 ARG CA 85 ARG HA 142.71 . . 0.50 76 1JCAHA 86 LYS CA 86 LYS HA 142.69 . . 0.50 77 1JCAHA 87 VAL CA 87 VAL HA 143.06 . . 0.50 78 1JCAHA 88 ALA CA 88 ALA HA 140.69 . . 0.50 79 1JCAHA 89 CYS CA 89 CYS HA 145.02 . . 0.50 80 1JCAHA 90 PHE CA 90 PHE HA 142.41 . . 0.50 81 1JCAHA 92 CYS CA 92 CYS HA 143.70 . . 0.50 82 1JCAHA 94 ASP CA 94 ASP HA 145.68 . . 0.50 83 1JCAHA 95 SER CA 95 SER HA 138.61 . . 0.50 84 1JCAHA 96 SER CA 96 SER HA 145.12 . . 0.50 85 1JCAHA 97 TYR CA 97 TYR HA 143.00 . . 0.50 86 1JCAHA 98 GLU CA 98 GLU HA 147.46 . . 0.50 87 1JCAHA 99 TYR CA 99 TYR HA 140.49 . . 0.50 88 1JCAHA 100 PHE CA 100 PHE HA 144.98 . . 0.50 89 1JCAHA 101 CYS CA 101 CYS HA 137.65 . . 0.50 90 1JCAHA 103 ALA CA 103 ALA HA 148.32 . . 0.50 91 1JCAHA 104 VAL CA 104 VAL HA 148.10 . . 0.50 92 1JCAHA 105 ASP CA 105 ASP HA 150.57 . . 0.50 93 1JCAHA 106 ALA CA 106 ALA HA 147.88 . . 0.50 94 1JCAHA 107 ILE CA 107 ILE HA 144.89 . . 0.50 95 1JCAHA 108 GLU CA 108 GLU HA 146.62 . . 0.50 96 1JCAHA 109 GLU CA 109 GLU HA 147.24 . . 0.50 97 1JCAHA 110 LYS CA 110 LYS HA 147.25 . . 0.50 98 1JCAHA 111 LEU CA 111 LEU HA 146.36 . . 0.50 99 1JCAHA 112 LYS CA 112 LYS HA 147.98 . . 0.50 100 1JCAHA 113 ASN CA 113 ASN HA 147.02 . . 0.50 101 1JCAHA 114 LEU CA 114 LEU HA 141.25 . . 0.50 102 1JCAHA 116 ALA CA 116 ALA HA 145.36 . . 0.50 103 1JCAHA 117 GLU CA 117 GLU HA 140.70 . . 0.50 104 1JCAHA 118 ILE CA 118 ILE HA 142.91 . . 0.50 105 1JCAHA 119 VAL CA 119 VAL HA 143.38 . . 0.50 106 1JCAHA 120 GLN CA 120 GLN HA 143.47 . . 0.50 107 1JCAHA 121 ASP CA 121 ASP HA 145.09 . . 0.50 108 1JCAHA 123 LEU CA 123 LEU HA 143.04 . . 0.50 109 1JCAHA 124 ARG CA 124 ARG HA 143.42 . . 0.50 110 1JCAHA 125 ILE CA 125 ILE HA 141.43 . . 0.50 111 1JCAHA 126 ASP CA 126 ASP HA 144.15 . . 0.50 112 1JCAHA 128 ASP CA 128 ASP HA 147.52 . . 0.50 113 1JCAHA 129 PRO CA 129 PRO HA 149.09 . . 0.50 114 1JCAHA 130 ARG CA 130 ARG HA 148.13 . . 0.50 115 1JCAHA 131 ALA CA 131 ALA HA 144.22 . . 0.50 116 1JCAHA 132 ALA CA 132 ALA HA 140.59 . . 0.50 117 1JCAHA 133 ARG CA 133 ARG HA 147.29 . . 0.50 118 1JCAHA 134 ASP CA 134 ASP HA 149.23 . . 0.50 119 1JCAHA 135 ASP CA 135 ASP HA 149.43 . . 0.50 120 1JCAHA 136 ILE CA 136 ILE HA 147.11 . . 0.50 121 1JCAHA 137 VAL CA 137 VAL HA 145.53 . . 0.50 122 1JCAHA 139 TRP CA 139 TRP HA 150.17 . . 0.50 123 1JCAHA 140 ALA CA 140 ALA HA 147.12 . . 0.50 124 1JCAHA 141 HIS CA 141 HIS HA 148.55 . . 0.50 125 1JCAHA 142 ASP CA 142 ASP HA 147.30 . . 0.50 126 1JCAHA 143 VAL CA 143 VAL HA 145.93 . . 0.50 127 1JCAHA 144 ARG CA 144 ARG HA 147.45 . . 0.50 128 1JCAHA 146 ALA CA 146 ALA HA 142.80 . . 0.50 129 1JCAHA 147 ILE CA 147 ILE HA 140.02 . . 0.50 stop_ save_ save_1JCaCb _Saveframe_category coupling_constants _Details 'Ca evolution time typically 70-90ms' loop_ _Experiment_label '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCACB 1 PRO CA 1 PRO CB 31.90 . . 0.50 2 1JCACB 2 LYS CA 2 LYS CB 34.29 . . 0.50 3 1JCACB 3 ALA CA 3 ALA CB 35.01 . . 0.50 4 1JCACB 4 LEU CA 4 LEU CB 33.56 . . 0.50 5 1JCACB 5 ILE CA 5 ILE CB 35.81 . . 0.50 6 1JCACB 6 VAL CA 6 VAL CB 34.94 . . 0.50 7 1JCACB 7 TYR CA 7 TYR CB 31.39 . . 0.50 8 1JCACB 9 SER CA 9 SER CB 36.70 . . 0.50 9 1JCACB 10 THR CA 10 THR CB 39.24 . . 0.50 10 1JCACB 11 THR CA 11 THR CB 38.45 . . 0.50 11 1JCACB 13 ASN CA 13 ASN CB 36.56 . . 0.50 12 1JCACB 14 THR CA 14 THR CB 40.54 . . 0.50 13 1JCACB 15 GLU CA 15 GLU CB 33.02 . . 0.50 14 1JCACB 16 TYR CA 16 TYR CB 31.31 . . 0.50 15 1JCACB 17 THR CA 17 THR CB 39.28 . . 0.50 16 1JCACB 18 ALA CA 18 ALA CB 32.93 . . 0.50 17 1JCACB 19 GLU CA 19 GLU CB 32.63 . . 0.50 18 1JCACB 20 THR CA 20 THR CB 41.37 . . 0.50 19 1JCACB 21 ILE CA 21 ILE CB 32.95 . . 0.50 20 1JCACB 22 ALA CA 22 ALA CB 32.90 . . 0.50 21 1JCACB 23 ARG CA 23 ARG CB 32.70 . . 0.50 22 1JCACB 24 GLU CA 24 GLU CB 33.36 . . 0.50 23 1JCACB 25 LEU CA 25 LEU CB 33.32 . . 0.50 24 1JCACB 26 ALA CA 26 ALA CB 32.78 . . 0.50 25 1JCACB 27 ASP CA 27 ASP CB 35.72 . . 0.50 26 1JCACB 28 ALA CA 28 ALA CB 36.00 . . 0.50 27 1JCACB 30 TYR CA 30 TYR CB 33.13 . . 0.50 28 1JCACB 31 GLU CA 31 GLU CB 36.08 . . 0.50 29 1JCACB 32 VAL CA 32 VAL CB 34.01 . . 0.50 30 1JCACB 33 ASP CA 33 ASP CB 37.48 . . 0.50 31 1JCACB 34 SER CA 34 SER CB 40.87 . . 0.50 32 1JCACB 35 ARG CA 35 ARG CB 33.72 . . 0.50 33 1JCACB 36 ASP CA 36 ASP CB 34.34 . . 0.50 34 1JCACB 37 ALA CA 37 ALA CB 33.62 . . 0.50 35 1JCACB 38 ALA CA 38 ALA CB 33.68 . . 0.50 36 1JCACB 39 SER CA 39 SER CB 38.74 . . 0.50 37 1JCACB 40 VAL CA 40 VAL CB 33.30 . . 0.50 38 1JCACB 41 GLU CA 41 GLU CB 34.69 . . 0.50 39 1JCACB 42 ALA CA 42 ALA CB 33.03 . . 0.50 40 1JCACB 45 LEU CA 45 LEU CB 32.06 . . 0.50 41 1JCACB 46 PHE CA 46 PHE CB 35.94 . . 0.50 42 1JCACB 47 GLU CA 47 GLU CB 33.73 . . 0.50 43 1JCACB 49 PHE CA 49 PHE CB 32.82 . . 0.50 44 1JCACB 50 ASP CA 50 ASP CB 32.53 . . 0.50 45 1JCACB 51 LEU CA 51 LEU CB 32.30 . . 0.50 46 1JCACB 52 VAL CA 52 VAL CB 34.53 . . 0.50 47 1JCACB 53 LEU CA 53 LEU CB 34.44 . . 0.50 48 1JCACB 54 LEU CA 54 LEU CB 34.18 . . 0.50 49 1JCACB 56 CYS CA 56 CYS CB 34.71 . . 0.50 50 1JCACB 57 SER CA 57 SER CB 37.32 . . 0.50 51 1JCACB 58 THR CA 58 THR CB 36.32 . . 0.50 52 1JCACB 59 TRP CA 59 TRP CB 32.88 . . 0.50 53 1JCACB 61 ASP CA 61 ASP CB 34.85 . . 0.50 54 1JCACB 62 ASP CA 62 ASP CB 37.69 . . 0.50 55 1JCACB 63 SER CA 63 SER CB 37.44 . . 0.50 56 1JCACB 64 ILE CA 64 ILE CB 34.82 . . 0.50 57 1JCACB 65 GLU CA 65 GLU CB 33.74 . . 0.50 58 1JCACB 66 LEU CA 66 LEU CB 33.37 . . 0.50 59 1JCACB 67 GLN CA 67 GLN CB 33.63 . . 0.50 60 1JCACB 68 ASP CA 68 ASP CB 33.27 . . 0.50 61 1JCACB 69 ASP CA 69 ASP CB 34.05 . . 0.50 62 1JCACB 70 PHE CA 70 PHE CB 33.16 . . 0.50 63 1JCACB 72 PRO CA 72 PRO CB 31.57 . . 0.50 64 1JCACB 73 LEU CA 73 LEU CB 32.33 . . 0.50 65 1JCACB 74 PHE CA 74 PHE CB 31.75 . . 0.50 66 1JCACB 75 ASP CA 75 ASP CB 35.96 . . 0.50 67 1JCACB 76 SER CA 76 SER CB 41.61 . . 0.50 68 1JCACB 77 LEU CA 77 LEU CB 33.48 . . 0.50 69 1JCACB 78 GLU CA 78 GLU CB 33.52 . . 0.50 70 1JCACB 79 GLU CA 79 GLU CB 34.60 . . 0.50 71 1JCACB 80 THR CA 80 THR CB 35.14 . . 0.50 72 1JCACB 82 ALA CA 82 ALA CB 34.19 . . 0.50 73 1JCACB 83 GLN CA 83 GLN CB 34.77 . . 0.50 74 1JCACB 85 ARG CA 85 ARG CB 33.60 . . 0.50 75 1JCACB 86 LYS CA 86 LYS CB 34.76 . . 0.50 76 1JCACB 87 VAL CA 87 VAL CB 32.44 . . 0.50 77 1JCACB 88 ALA CA 88 ALA CB 34.26 . . 0.50 78 1JCACB 89 CYS CA 89 CYS CB 33.61 . . 0.50 79 1JCACB 90 PHE CA 90 PHE CB 31.68 . . 0.50 80 1JCACB 92 CYS CA 92 CYS CB 34.51 . . 0.50 81 1JCACB 94 ASP CA 94 ASP CB 34.91 . . 0.50 82 1JCACB 95 SER CA 95 SER CB 44.05 . . 0.50 83 1JCACB 96 SER CA 96 SER CB 40.99 . . 0.50 84 1JCACB 97 TYR CA 97 TYR CB 32.65 . . 0.50 85 1JCACB 98 GLU CA 98 GLU CB 32.85 . . 0.50 86 1JCACB 99 TYR CA 99 TYR CB 36.85 . . 0.50 87 1JCACB 100 PHE CA 100 PHE CB 33.82 . . 0.50 88 1JCACB 101 CYS CA 101 CYS CB 40.87 . . 0.50 89 1JCACB 103 ALA CA 103 ALA CB 32.91 . . 0.50 90 1JCACB 104 VAL CA 104 VAL CB 33.02 . . 0.50 91 1JCACB 105 ASP CA 105 ASP CB 33.27 . . 0.50 92 1JCACB 106 ALA CA 106 ALA CB 32.88 . . 0.50 93 1JCACB 107 ILE CA 107 ILE CB 33.23 . . 0.50 94 1JCACB 108 GLU CA 108 GLU CB 33.28 . . 0.50 95 1JCACB 109 GLU CA 109 GLU CB 33.10 . . 0.50 96 1JCACB 110 LYS CA 110 LYS CB 33.16 . . 0.50 97 1JCACB 111 LEU CA 111 LEU CB 32.94 . . 0.50 98 1JCACB 112 LYS CA 112 LYS CB 32.83 . . 0.50 99 1JCACB 113 ASN CA 113 ASN CB 35.55 . . 0.50 100 1JCACB 114 LEU CA 114 LEU CB 34.95 . . 0.50 101 1JCACB 116 ALA CA 116 ALA CB 33.76 . . 0.50 102 1JCACB 117 GLU CA 117 GLU CB 36.51 . . 0.50 103 1JCACB 118 ILE CA 118 ILE CB 35.83 . . 0.50 104 1JCACB 119 VAL CA 119 VAL CB 33.46 . . 0.50 105 1JCACB 120 GLN CA 120 GLN CB 31.64 . . 0.50 106 1JCACB 121 ASP CA 121 ASP CB 34.77 . . 0.50 107 1JCACB 123 LEU CA 123 LEU CB 34.59 . . 0.50 108 1JCACB 124 ARG CA 124 ARG CB 36.23 . . 0.50 109 1JCACB 125 ILE CA 125 ILE CB 34.36 . . 0.50 110 1JCACB 126 ASP CA 126 ASP CB 38.07 . . 0.50 111 1JCACB 129 PRO CA 129 PRO CB 32.67 . . 0.50 112 1JCACB 130 ARG CA 130 ARG CB 31.97 . . 0.50 113 1JCACB 131 ALA CA 131 ALA CB 34.91 . . 0.50 114 1JCACB 132 ALA CA 132 ALA CB 37.64 . . 0.50 115 1JCACB 133 ARG CA 133 ARG CB 32.55 . . 0.50 116 1JCACB 134 ASP CA 134 ASP CB 34.68 . . 0.50 117 1JCACB 135 ASP CA 135 ASP CB 34.50 . . 0.50 118 1JCACB 136 ILE CA 136 ILE CB 32.85 . . 0.50 119 1JCACB 137 VAL CA 137 VAL CB 32.60 . . 0.50 120 1JCACB 139 TRP CA 139 TRP CB 32.63 . . 0.50 121 1JCACB 140 ALA CA 140 ALA CB 33.22 . . 0.50 122 1JCACB 141 HIS CA 141 HIS CB 33.62 . . 0.50 123 1JCACB 142 ASP CA 142 ASP CB 35.44 . . 0.50 124 1JCACB 143 VAL CA 143 VAL CB 33.16 . . 0.50 125 1JCACB 144 ARG CA 144 ARG CB 33.30 . . 0.50 126 1JCACB 146 ALA CA 146 ALA CB 34.95 . . 0.50 stop_ save_