data_15725 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3J coupling constants related to the chi1-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _BMRB_accession_number 15725 _BMRB_flat_file_name bmr15725.str _Entry_type original _Submission_date 2008-04-13 _Accession_date 2008-04-13 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The flavodoxin protein chain starts with residue 2 (no Met-1 present), all J coupling indeces refer to the 2-148 sequence numbering ; 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 6 stop_ loop_ _Data_type _Data_type_count "coupling constants" 749 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-04-01 update author 'Couplings to sidechain atom pairs HB2/3 and CG1/2 stereospecifically assigned, etc.' 2008-04-29 update author 'correct experiment names, etc.' 2008-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15724 '3J coupling constants phi-torsion oxidized flavodoxin' 15904 '1J coupling constants related to the Ca carbons in oxidized Flavodoxin' 16579 '2J coupling constants in oxidized Flavodoxin' 26018 '3J coupling constants related to the psi-torsions in oxidized Flavodoxin' 5540 'chemical shift assignments reduced flavodoxin' 5571 'chemical shift assignments oxidized flavodoxin' stop_ _Original_release_date 2016-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Self-consistent Karplus parametrization of 3J couplings depending on the polypeptide side-chain torsion chi1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11459487 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Perez Carlos . . 2 Lohr Frank . . 3 Ruterjans Heinz . . 4 Schmidt Jurgen M. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_volume 123 _Journal_issue 29 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7081 _Page_last 7093 _Year 2001 _Details . loop_ _Keyword 'Karplus parameters' 'self-consistency approach' 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Archer_et_al_1991 _Saveframe_category citation _Citation_full . _Citation_title ; An alternative 3D NMR technique for correlating backbone 15N with side chain Hbeta resonances in larger 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 Archer S. J. . 2 Ikura M. . . 3 Torchia D. A. . 4 Bax A. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _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 636 _Page_last 641 _Year 1991 _Details . loop_ _Keyword '3JN_HB measurement' stop_ save_ save_Grzesiek_et_al_1992 _Saveframe_category citation _Citation_full . _Citation_title ; A 3D triple-resonance NMR technique for qualitative measurement of carbonyl-Hbeta J couplings in isotopically enriched 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 Grzesiek S. . . 2 Ikura M. . . 3 Clore G. M. . 4 Gronenborn A. M. . 5 Bax A. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 96 _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 215 _Page_last 221 _Year 1992 _Details . loop_ _Keyword '3JCOHB measurement' stop_ save_ save_Vuister_&_Bax_1993 _Saveframe_category citation _Citation_full . _Citation_title ; Measurement of two- and three-bond proton to methyl-carbon J couplings in proteins uniformly enriched with 13C ; _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 Vuister G. W. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 102 _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 228 _Page_last 231 _Year 1993 _Details . loop_ _Keyword '3JHACG measurement' stop_ save_ save_Grzesiek_et_al_1995 _Saveframe_category citation _Citation_full . _Citation_title ; Multiple-quantum line narrowing for measurement of Ha-Hb J couplings in isotopically enriched 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 Grzesiek S. . . 2 Kuboniwa H. . . 3 Hinck A. P. . 4 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 117 _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 5312 _Page_last 5315 _Year 1995 _Details . loop_ _Keyword '3JHAHB measurement' stop_ save_ save_Hu_&_Bax_1996 _Saveframe_category citation _Citation_full . _Citation_title ; Measurement of three-bond 13C-13C J couplings between carbonyl and carbonyl/carboxyl carbons in isotopically enriched 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 Hu J. S. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 118 _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 8170 _Page_last 8171 _Year 1996 _Details . loop_ _Keyword '3JC_CG measurement in Asx residues' stop_ save_ save_Schmidt_et_al_1996 _Saveframe_category citation _Citation_full . _Citation_title ; Heteronuclear relayed E.COSY applied to the determination of accurate 3J(HN,C') and 3J(H beta,C') coupling constants in Desulfovibrio vulgaris flavodoxin ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8616270 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt J. M. . 2 Lohr F. . . 3 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 7 _Journal_issue 2 _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 142 _Page_last 152 _Year 1996 _Details . loop_ _Keyword '3JCOHB measurement' stop_ save_ save_Hu_&_Bax_1997a _Saveframe_category citation _Citation_full . _Citation_title ; Chi1 angle information from a simple two-dimensional NMR experiment that identifies trans 3JNCg couplings in isotopically enriched proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9204558 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu J. S. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 9 _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 323 _Page_last 328 _Year 1997 _Details . loop_ _Keyword '3JN_CG measurement' stop_ save_ save_Hu_&_Bax_1997b _Saveframe_category citation _Citation_full . _Citation_title ; Determination of phi and chi1 angles in proteins from 13C-13C three-bond J couplings measured by three-dimensional heteronuclear NMR. How planar is the peptide bond? ; _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 J. S. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 119 _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 6360 _Page_last 6368 _Year 1997 _Details . save_ save_Konrat_et_al_1997 _Saveframe_category citation _Citation_full . _Citation_title ; Pulse schemes for the measurement of 3JC'C gamma and 3JNC gamma scalar couplings in 15N,13C uniformly labeled proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9255945 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Konrat R. . . 2 Muhandiram D. R. . 3 Farrow N. A. . 4 Kay L. E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 9 _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 409 _Page_last 422 _Year 1997 _Details . loop_ _Keyword '3JC_CG measurement' '3JN_CG measurement' stop_ save_ save_Pervushin_et_al_1997 _Saveframe_category citation _Citation_full . _Citation_title ; Attenuated T2 relaxation by mutual cancellation of dipole-dipole coupling and chemical shift anisotropy indicates an avenue to NMR structures of very large biological macromolecules in solution ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9356455 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pervushin K. . . 2 Riek R. . . 3 Wider G. . . 4 Wuthrich K. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 94 _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 12366 _Page_last 12371 _Year 1997 _Details . save_ save_Cordier_&_Grzesiek_1999 _Saveframe_category citation _Citation_full . _Citation_title ; Direct observation of hydrogen bonds in proteins by interresidue 3hJNC scalar couplings ; _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 Cordier F. . . 2 Grzesiek S. . . 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 1601 _Page_last 1602 _Year 1999 _Details . save_ save_Cornilescu_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title ; Identification of the hydrogen bonding network in a protein by scalar couplings ; _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 Cornilescu G. . . 2 Hu J. S. . 3 Bax A. . . 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 2949 _Page_last 2950 _Year 1999 _Details . save_ save_Lohr_et_al_1999a _Saveframe_category citation _Citation_full . _Citation_title ; Simultaneous measurement of 3JHN,Ha and 3JHa,Hb coupling constants in 13C,15N-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 Lohr F. . . 2 Schmidt J. M. . 3 Ruterjans H. . . 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 11821 _Page_last 11826 _Year 1999 _Details . save_ save_Lohr_et_al_1999b _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 . 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 . save_ save_Lohr_et_al_2000 _Saveframe_category citation _Citation_full . _Citation_title ; Heteronuclear relayed E.COSY revisited: determination of 3J(H(alpha),C(gamma)) couplings in Asx and aromatic residues in proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11061224 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Perez C. . . 3 Kohler R. . . 4 Ruterjans H. . . 5 Schmidt J. M. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 18 _Journal_issue 1 _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 13 _Page_last 22 _Year 2000 _Details . save_ save_Lohr_&_Ruterjans_2000 _Saveframe_category citation _Citation_full . _Citation_title ; Efficient measurement of (3)J(N,Cgamma) and (3)J(C',Cgamma) coupling constants of aromatic residues in (13)C, (15)N-labeled proteins ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10968965 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 146 _Journal_issue 1 _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 126 _Page_last 131 _Year 2000 _Details . 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 16300 _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 16300 _Mol_thiol_state 'all free' loop_ _Biological_function 'electron transfer' stop_ _Details ; There is no methionine present in this protein or protein NMR sample, which can be confirmed also by the NMR properties of Pro-2. Met-1 is often an artefact and does not occur in the natural sequence. ; ############################## # 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 . save_ ############# # Ligands # ############# save_FMN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "FMN (FLAVIN MONONUCLEOTIDE)" _BMRB_code FMN _PDB_code FMN _Molecular_mass 456.344 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . 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 % . H2O 95 % 'natural abundance' stop_ save_ save_singly_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Flavodoxin 4.5 mM '[U-98% 15N]' 'potassium phosphate' 10 mM 'natural abundance' D2O 5 % . H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_UXNMR _Saveframe_category software _Name UXNMR _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 DMX _Field_strength 600 _Details 'PFG accessories' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details 'PFG accessories' save_ ############################# # NMR applied experiments # ############################# save_3D_HA[HN,HB](CACO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HA[HN,HB](CACO)NH' _Sample_label $doubly_labeled save_ save_3D_HACAHB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HACAHB' _Sample_label $doubly_labeled save_ save_3D_HNHB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHB' _Sample_label $singly_labeled save_ save_3D_HN(CO)HB_modified_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)HB modified' _Sample_label $doubly_labeled save_ save_3D_ct-HMQC-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D ct-HMQC-COSY' _Sample_label $doubly_labeled save_ save_3D_HCGHA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCGHA' _Sample_label $doubly_labeled save_ save_3D_ct-HTQC-COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D ct-HTQC-COSY' _Sample_label $doubly_labeled save_ save_3D_[15N,1H]-TROSY-HNCG_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N,1H]-TROSY-HNCG' _Sample_label $doubly_labeled save_ save_3D_[15N,1H]-TROSY-HN(CO)CG_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [15N,1H]-TROSY-HN(CO)CG' _Sample_label $doubly_labeled save_ save_3D_HNCO_modified_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO modified' _Sample_label $doubly_labeled save_ save_3D_HN(CO)CO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CO' _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_3JHAHB _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HA[HN,HB](CACO)NH' '3D HACAHB' 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 3JHAHB 1 PRO HA 1 PRO HB2 5.81 . . 0.50 2 3JHAHB 1 PRO HA 1 PRO HB3 8.02 . . 0.50 3 3JHAHB 2 LYS HA 2 LYS HB2 8.57 . . 0.50 4 3JHAHB 2 LYS HA 2 LYS HB3 5.29 . . 0.50 5 3JHAHB 3 ALA HA 3 ALA HB 5.98 . . 0.50 6 3JHAHB 4 LEU HA 4 LEU HB2 3.87 . . 0.50 7 3JHAHB 4 LEU HA 4 LEU HB3 9.90 . . 0.50 8 3JHAHB 5 ILE HA 5 ILE HB 9.73 . . 0.50 9 3JHAHB 6 VAL HA 6 VAL HB 8.91 . . 0.50 10 3JHAHB 9 SER HA 9 SER HB2 4.55 . . 0.50 11 3JHAHB 9 SER HA 9 SER HB3 8.95 . . 0.50 12 3JHAHB 10 THR HA 10 THR HB 8.33 . . 0.50 13 3JHAHB 11 THR HA 11 THR HB 3.82 . . 0.50 14 3JHAHB 13 ASN HA 13 ASN HB2 9.61 . . 0.50 15 3JHAHB 13 ASN HA 13 ASN HB3 4.12 . . 0.50 16 3JHAHB 14 THR HA 14 THR HB 7.20 . . 0.50 17 3JHAHB 15 GLU HA 15 GLU HB2 4.39 . . 0.50 18 3JHAHB 15 GLU HA 15 GLU HB3 9.22 . . 0.50 19 3JHAHB 16 TYR HA 16 TYR HB2 5.73 . . 0.50 20 3JHAHB 16 TYR HA 16 TYR HB3 8.10 . . 0.50 21 3JHAHB 17 THR HA 17 THR HB 10.00 . . 0.50 22 3JHAHB 18 ALA HA 18 ALA HB 5.79 . . 0.50 23 3JHAHB 19 GLU HA 19 GLU HB2 7.49 . . 0.50 24 3JHAHB 19 GLU HA 19 GLU HB3 5.59 . . 0.50 25 3JHAHB 20 THR HA 20 THR HB 8.22 . . 0.50 26 3JHAHB 21 ILE HA 21 ILE HB 9.79 . . 0.50 27 3JHAHB 22 ALA HA 22 ALA HB 5.74 . . 0.50 28 3JHAHB 23 ARG HA 23 ARG HB2 7.47 . . 0.50 29 3JHAHB 23 ARG HA 23 ARG HB3 8.07 . . 0.50 30 3JHAHB 24 GLU HA 24 GLU HB2 7.40 . . 0.50 31 3JHAHB 24 GLU HA 24 GLU HB3 4.46 . . 0.50 32 3JHAHB 25 LEU HA 25 LEU HB2 9.89 . . 0.50 33 3JHAHB 25 LEU HA 25 LEU HB3 3.08 . . 0.50 34 3JHAHB 26 ALA HA 26 ALA HB 6.04 . . 0.50 35 3JHAHB 27 ASP HA 27 ASP HB2 8.79 . . 0.50 36 3JHAHB 27 ASP HA 27 ASP HB3 3.93 . . 0.50 37 3JHAHB 28 ALA HA 28 ALA HB 5.76 . . 0.50 38 3JHAHB 30 TYR HA 30 TYR HB2 8.83 . . 0.50 39 3JHAHB 30 TYR HA 30 TYR HB3 3.15 . . 0.50 40 3JHAHB 31 GLU HA 31 GLU HB3 7.80 . . 0.50 41 3JHAHB 32 VAL HA 32 VAL HB 9.20 . . 0.50 42 3JHAHB 33 ASP HA 33 ASP HB2 4.77 . . 0.50 43 3JHAHB 33 ASP HA 33 ASP HB3 8.71 . . 0.50 44 3JHAHB 34 SER HA 34 SER HB2 5.56 . . 0.50 45 3JHAHB 34 SER HA 34 SER HB3 7.74 . . 0.50 46 3JHAHB 35 ARG HA 35 ARG HB2 11.16 . . 0.50 47 3JHAHB 35 ARG HA 35 ARG HB3 4.92 . . 0.50 48 3JHAHB 37 ALA HA 37 ALA HB 5.84 . . 0.50 49 3JHAHB 38 ALA HA 38 ALA HB 6.15 . . 0.50 50 3JHAHB 39 SER HA 39 SER HB2 5.14 . . 0.50 51 3JHAHB 39 SER HA 39 SER HB3 2.50 . . 0.50 52 3JHAHB 40 VAL HA 40 VAL HB 3.90 . . 0.50 53 3JHAHB 41 GLU HA 41 GLU HB2 9.22 . . 0.50 54 3JHAHB 41 GLU HA 41 GLU HB3 5.02 . . 0.50 55 3JHAHB 42 ALA HA 42 ALA HB 6.10 . . 0.50 56 3JHAHB 45 LEU HA 45 LEU HB2 4.27 . . 0.50 57 3JHAHB 45 LEU HA 45 LEU HB3 9.59 . . 0.50 58 3JHAHB 46 PHE HA 46 PHE HB2 11.30 . . 0.50 59 3JHAHB 46 PHE HA 46 PHE HB3 5.16 . . 0.50 60 3JHAHB 49 PHE HA 49 PHE HB2 10.39 . . 0.50 61 3JHAHB 50 ASP HA 50 ASP HB2 11.25 . . 0.50 62 3JHAHB 50 ASP HA 50 ASP HB3 5.48 . . 0.50 63 3JHAHB 52 VAL HA 52 VAL HB 9.39 . . 0.50 64 3JHAHB 53 LEU HA 53 LEU HB2 10.32 . . 0.50 65 3JHAHB 53 LEU HA 53 LEU HB3 4.16 . . 0.50 66 3JHAHB 54 LEU HA 54 LEU HB2 10.21 . . 0.50 67 3JHAHB 54 LEU HA 54 LEU HB3 2.72 . . 0.50 68 3JHAHB 56 CYS HA 56 CYS HB2 2.70 . . 0.50 69 3JHAHB 56 CYS HA 56 CYS HB3 6.74 . . 0.50 70 3JHAHB 57 SER HA 57 SER HB2 4.00 . . 0.50 71 3JHAHB 57 SER HA 57 SER HB3 4.00 . . 0.50 72 3JHAHB 58 THR HA 58 THR HB 8.76 . . 0.50 73 3JHAHB 59 TRP HA 59 TRP HB2 10.06 . . 0.50 74 3JHAHB 59 TRP HA 59 TRP HB3 5.07 . . 0.50 75 3JHAHB 61 ASP HA 61 ASP HB2 7.94 . . 0.50 76 3JHAHB 61 ASP HA 61 ASP HB3 5.82 . . 0.50 77 3JHAHB 62 ASP HA 62 ASP HB2 5.35 . . 0.50 78 3JHAHB 62 ASP HA 62 ASP HB3 6.91 . . 0.50 79 3JHAHB 63 SER HA 63 SER HB2 2.88 . . 0.50 80 3JHAHB 63 SER HA 63 SER HB3 3.36 . . 0.50 81 3JHAHB 64 ILE HA 64 ILE HB 8.28 . . 0.50 82 3JHAHB 65 GLU HA 65 GLU HB2 9.23 . . 0.50 83 3JHAHB 65 GLU HA 65 GLU HB3 3.33 . . 0.50 84 3JHAHB 66 LEU HA 66 LEU HB2 9.42 . . 0.50 85 3JHAHB 66 LEU HA 66 LEU HB3 4.54 . . 0.50 86 3JHAHB 67 GLN HA 67 GLN HB2 4.81 . . 0.50 87 3JHAHB 67 GLN HA 67 GLN HB3 8.86 . . 0.50 88 3JHAHB 68 ASP HA 68 ASP HB2 8.70 . . 0.50 89 3JHAHB 68 ASP HA 68 ASP HB3 4.11 . . 0.50 90 3JHAHB 69 ASP HA 69 ASP HB2 11.29 . . 0.50 91 3JHAHB 69 ASP HA 69 ASP HB3 4.53 . . 0.50 92 3JHAHB 70 PHE HA 70 PHE HB2 2.60 . . 0.50 93 3JHAHB 70 PHE HA 70 PHE HB3 8.97 . . 0.50 94 3JHAHB 71 ILE HA 71 ILE HB 10.35 . . 0.50 95 3JHAHB 72 PRO HA 72 PRO HB2 7.05 . . 0.50 96 3JHAHB 72 PRO HA 72 PRO HB3 6.92 . . 0.50 97 3JHAHB 73 LEU HA 73 LEU HB2 6.14 . . 0.50 98 3JHAHB 73 LEU HA 73 LEU HB3 10.24 . . 0.50 99 3JHAHB 74 PHE HA 74 PHE HB2 4.80 . . 0.50 100 3JHAHB 74 PHE HA 74 PHE HB3 10.19 . . 0.50 101 3JHAHB 76 SER HA 76 SER HB2 7.59 . . 0.50 102 3JHAHB 76 SER HA 76 SER HB3 3.93 . . 0.50 103 3JHAHB 77 LEU HA 77 LEU HB2 6.14 . . 0.50 104 3JHAHB 77 LEU HA 77 LEU HB3 5.29 . . 0.50 105 3JHAHB 79 GLU HA 79 GLU HB2 9.42 . . 0.50 106 3JHAHB 79 GLU HA 79 GLU HB3 3.17 . . 0.50 107 3JHAHB 80 THR HA 80 THR HB 1.76 . . 0.50 108 3JHAHB 82 ALA HA 82 ALA HB 6.30 . . 0.50 109 3JHAHB 83 GLN HA 83 GLN HB2 5.74 . . 0.50 110 3JHAHB 83 GLN HA 83 GLN HB3 8.57 . . 0.50 111 3JHAHB 85 ARG HA 85 ARG HB2 4.86 . . 0.50 112 3JHAHB 85 ARG HA 85 ARG HB3 7.69 . . 0.50 113 3JHAHB 86 LYS HA 86 LYS HB2 10.35 . . 0.50 114 3JHAHB 86 LYS HA 86 LYS HB3 2.96 . . 0.50 115 3JHAHB 87 VAL HA 87 VAL HB 5.98 . . 0.50 116 3JHAHB 88 ALA HA 88 ALA HB 5.58 . . 0.50 117 3JHAHB 90 PHE HA 90 PHE HB2 3.17 . . 0.50 118 3JHAHB 92 CYS HA 92 CYS HB2 10.22 . . 0.50 119 3JHAHB 92 CYS HA 92 CYS HB3 3.50 . . 0.50 120 3JHAHB 95 SER HA 95 SER HB2 2.58 . . 0.50 121 3JHAHB 95 SER HA 95 SER HB3 2.28 . . 0.50 122 3JHAHB 96 SER HA 96 SER HB2 4.46 . . 0.50 123 3JHAHB 96 SER HA 96 SER HB3 2.94 . . 0.50 124 3JHAHB 97 TYR HA 97 TYR HB2 10.09 . . 0.50 125 3JHAHB 97 TYR HA 97 TYR HB3 3.84 . . 0.50 126 3JHAHB 98 GLU HA 98 GLU HB2 6.04 . . 0.50 127 3JHAHB 98 GLU HA 98 GLU HB3 7.62 . . 0.50 128 3JHAHB 99 TYR HA 99 TYR HB2 9.57 . . 0.50 129 3JHAHB 99 TYR HA 99 TYR HB3 4.60 . . 0.50 130 3JHAHB 100 PHE HA 100 PHE HB2 5.96 . . 0.50 131 3JHAHB 100 PHE HA 100 PHE HB3 10.48 . . 0.50 132 3JHAHB 101 CYS HA 101 CYS HB2 9.13 . . 0.50 133 3JHAHB 101 CYS HA 101 CYS HB3 2.82 . . 0.50 134 3JHAHB 103 ALA HA 103 ALA HB 5.61 . . 0.50 135 3JHAHB 104 VAL HA 104 VAL HB 10.03 . . 0.50 136 3JHAHB 106 ALA HA 106 ALA HB 5.62 . . 0.50 137 3JHAHB 107 ILE HA 107 ILE HB 9.58 . . 0.50 138 3JHAHB 108 GLU HA 108 GLU HB2 8.91 . . 0.50 139 3JHAHB 108 GLU HA 108 GLU HB3 3.28 . . 0.50 140 3JHAHB 109 GLU HA 109 GLU HB2 6.23 . . 0.50 141 3JHAHB 109 GLU HA 109 GLU HB3 8.22 . . 0.50 142 3JHAHB 110 LYS HA 110 LYS HB2 4.95 . . 0.50 143 3JHAHB 110 LYS HA 110 LYS HB3 8.94 . . 0.50 144 3JHAHB 111 LEU HA 111 LEU HB2 9.88 . . 0.50 145 3JHAHB 113 ASN HA 113 ASN HB2 8.81 . . 0.50 146 3JHAHB 113 ASN HA 113 ASN HB3 4.54 . . 0.50 147 3JHAHB 114 LEU HA 114 LEU HB2 9.20 . . 0.50 148 3JHAHB 114 LEU HA 114 LEU HB3 4.20 . . 0.50 149 3JHAHB 116 ALA HA 116 ALA HB 5.87 . . 0.50 150 3JHAHB 117 GLU HA 117 GLU HB2 6.96 . . 0.50 151 3JHAHB 117 GLU HA 117 GLU HB3 7.19 . . 0.50 152 3JHAHB 118 ILE HA 118 ILE HB 10.66 . . 0.50 153 3JHAHB 119 VAL HA 119 VAL HB 4.54 . . 0.50 154 3JHAHB 121 ASP HA 121 ASP HB2 9.53 . . 0.50 155 3JHAHB 121 ASP HA 121 ASP HB3 4.26 . . 0.50 156 3JHAHB 123 LEU HA 123 LEU HB2 5.01 . . 0.50 157 3JHAHB 123 LEU HA 123 LEU HB3 9.98 . . 0.50 158 3JHAHB 124 ARG HA 124 ARG HB2 9.29 . . 0.50 159 3JHAHB 125 ILE HA 125 ILE HB 10.46 . . 0.50 160 3JHAHB 126 ASP HA 126 ASP HB2 4.15 . . 0.50 161 3JHAHB 126 ASP HA 126 ASP HB3 10.51 . . 0.50 162 3JHAHB 128 ASP HA 128 ASP HB2 10.48 . . 0.50 163 3JHAHB 130 ARG HA 130 ARG HB2 9.78 . . 0.50 164 3JHAHB 130 ARG HA 130 ARG HB3 3.60 . . 0.50 165 3JHAHB 131 ALA HA 131 ALA HB 5.94 . . 0.50 166 3JHAHB 132 ALA HA 132 ALA HB 5.84 . . 0.50 167 3JHAHB 133 ARG HA 133 ARG HB2 4.18 . . 0.50 168 3JHAHB 133 ARG HA 133 ARG HB3 8.79 . . 0.50 169 3JHAHB 135 ASP HA 135 ASP HB2 10.41 . . 0.50 170 3JHAHB 135 ASP HA 135 ASP HB3 3.81 . . 0.50 171 3JHAHB 136 ILE HA 136 ILE HB 11.01 . . 0.50 172 3JHAHB 137 VAL HA 137 VAL HB 8.95 . . 0.50 173 3JHAHB 140 ALA HA 140 ALA HB 5.72 . . 0.50 174 3JHAHB 142 ASP HA 142 ASP HB2 8.50 . . 0.50 175 3JHAHB 142 ASP HA 142 ASP HB3 3.82 . . 0.50 176 3JHAHB 143 VAL HA 143 VAL HB 6.13 . . 0.50 177 3JHAHB 144 ARG HA 144 ARG HB2 6.42 . . 0.50 178 3JHAHB 144 ARG HA 144 ARG HB3 3.60 . . 0.50 179 3JHAHB 146 ALA HA 146 ALA HB 6.00 . . 0.50 180 3JHAHB 147 ILE HA 147 ILE HB 5.79 . . 0.50 stop_ save_ save_3JN_HB _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HNHB' 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 3JN_HB 2 LYS N 2 LYS HB2 1.57 . . 0.50 2 3JN_HB 2 LYS N 2 LYS HB3 3.14 . . 0.50 3 3JN_HB 3 ALA N 3 ALA HB 2.37 . . 0.50 4 3JN_HB 4 LEU N 4 LEU HB2 0.38 . . 0.50 5 3JN_HB 4 LEU N 4 LEU HB3 0.95 . . 0.50 6 3JN_HB 5 ILE N 5 ILE HB 0.71 . . 0.50 7 3JN_HB 6 VAL N 6 VAL HB 0.84 . . 0.50 8 3JN_HB 9 SER N 9 SER HB2 0.96 . . 0.50 9 3JN_HB 9 SER N 9 SER HB3 0.48 . . 0.50 10 3JN_HB 10 THR N 10 THR HB 1.09 . . 0.50 11 3JN_HB 11 THR N 11 THR HB 2.78 . . 0.50 12 3JN_HB 13 ASN N 13 ASN HB2 2.43 . . 0.50 13 3JN_HB 13 ASN N 13 ASN HB3 4.68 . . 0.50 14 3JN_HB 15 GLU N 15 GLU HB2 0.74 . . 0.50 15 3JN_HB 15 GLU N 15 GLU HB3 1.01 . . 0.50 16 3JN_HB 16 TYR N 16 TYR HB2 0.55 . . 0.50 17 3JN_HB 16 TYR N 16 TYR HB3 1.50 . . 0.50 18 3JN_HB 17 THR N 17 THR HB 0.65 . . 0.50 19 3JN_HB 18 ALA N 18 ALA HB 2.23 . . 0.50 20 3JN_HB 19 GLU N 19 GLU HB2 1.79 . . 0.50 21 3JN_HB 19 GLU N 19 GLU HB3 3.39 . . 0.50 22 3JN_HB 20 THR N 20 THR HB 1.37 . . 0.50 23 3JN_HB 21 ILE N 21 ILE HB 1.63 . . 0.50 24 3JN_HB 22 ALA N 22 ALA HB 2.77 . . 0.50 25 3JN_HB 23 ARG N 23 ARG HB2 1.23 . . 0.50 26 3JN_HB 23 ARG N 23 ARG HB3 2.04 . . 0.50 27 3JN_HB 24 GLU N 24 GLU HB2 1.96 . . 0.50 28 3JN_HB 24 GLU N 24 GLU HB3 3.11 . . 0.50 29 3JN_HB 25 LEU N 25 LEU HB2 2.20 . . 0.50 30 3JN_HB 25 LEU N 25 LEU HB3 4.41 . . 0.50 31 3JN_HB 26 ALA N 26 ALA HB 2.87 . . 0.50 32 3JN_HB 27 ASP N 27 ASP HB2 2.30 . . 0.50 33 3JN_HB 27 ASP N 27 ASP HB3 3.85 . . 0.50 34 3JN_HB 28 ALA N 28 ALA HB 2.67 . . 0.50 35 3JN_HB 30 TYR N 30 TYR HB2 2.90 . . 0.50 36 3JN_HB 30 TYR N 30 TYR HB3 4.28 . . 0.50 37 3JN_HB 32 VAL N 32 VAL HB 1.11 . . 0.50 38 3JN_HB 33 ASP N 33 ASP HB2 1.40 . . 0.50 39 3JN_HB 33 ASP N 33 ASP HB3 1.68 . . 0.50 40 3JN_HB 34 SER N 34 SER HB2 1.24 . . 0.50 41 3JN_HB 34 SER N 34 SER HB3 1.98 . . 0.50 42 3JN_HB 35 ARG N 35 ARG HB2 1.28 . . 0.50 43 3JN_HB 35 ARG N 35 ARG HB3 3.25 . . 0.50 44 3JN_HB 37 ALA N 37 ALA HB 2.74 . . 0.50 45 3JN_HB 38 ALA N 38 ALA HB 2.90 . . 0.50 46 3JN_HB 39 SER N 39 SER HB2 3.00 . . 0.50 47 3JN_HB 39 SER N 39 SER HB3 2.19 . . 0.50 48 3JN_HB 40 VAL N 40 VAL HB 3.40 . . 0.50 49 3JN_HB 41 GLU N 41 GLU HB2 1.80 . . 0.50 50 3JN_HB 41 GLU N 41 GLU HB3 3.42 . . 0.50 51 3JN_HB 42 ALA N 42 ALA HB 2.45 . . 0.50 52 3JN_HB 45 LEU N 45 LEU HB2 1.23 . . 0.50 53 3JN_HB 45 LEU N 45 LEU HB3 1.18 . . 0.50 54 3JN_HB 46 PHE N 46 PHE HB2 1.63 . . 0.50 55 3JN_HB 46 PHE N 46 PHE HB3 3.68 . . 0.50 56 3JN_HB 49 PHE N 49 PHE HB2 2.25 . . 0.50 57 3JN_HB 49 PHE N 49 PHE HB3 2.92 . . 0.50 58 3JN_HB 50 ASP N 50 ASP HB2 1.70 . . 0.50 59 3JN_HB 50 ASP N 50 ASP HB3 4.96 . . 0.50 60 3JN_HB 52 VAL N 52 VAL HB 1.14 . . 0.50 61 3JN_HB 53 LEU N 53 LEU HB2 1.40 . . 0.50 62 3JN_HB 53 LEU N 53 LEU HB3 3.55 . . 0.50 63 3JN_HB 54 LEU N 54 LEU HB2 0.89 . . 0.50 64 3JN_HB 54 LEU N 54 LEU HB3 3.20 . . 0.50 65 3JN_HB 56 CYS N 56 CYS HB2 1.45 . . 0.50 66 3JN_HB 56 CYS N 56 CYS HB3 0.78 . . 0.50 67 3JN_HB 57 SER N 57 SER HB2 2.87 . . 0.50 68 3JN_HB 57 SER N 57 SER HB3 0.77 . . 0.50 69 3JN_HB 58 THR N 58 THR HB 1.07 . . 0.50 70 3JN_HB 59 TRP N 59 TRP HB2 2.11 . . 0.50 71 3JN_HB 59 TRP N 59 TRP HB3 3.79 . . 0.50 72 3JN_HB 61 ASP N 61 ASP HB2 1.81 . . 0.50 73 3JN_HB 61 ASP N 61 ASP HB3 3.01 . . 0.50 74 3JN_HB 62 ASP N 62 ASP HB2 2.04 . . 0.50 75 3JN_HB 62 ASP N 62 ASP HB3 2.01 . . 0.50 76 3JN_HB 63 SER N 63 SER HB2 2.76 . . 0.50 77 3JN_HB 63 SER N 63 SER HB3 1.60 . . 0.50 78 3JN_HB 64 ILE N 64 ILE HB 2.02 . . 0.50 79 3JN_HB 65 GLU N 65 GLU HB2 1.39 . . 0.50 80 3JN_HB 65 GLU N 65 GLU HB3 3.72 . . 0.50 81 3JN_HB 66 LEU N 66 LEU HB2 1.83 . . 0.50 82 3JN_HB 66 LEU N 66 LEU HB3 4.01 . . 0.50 83 3JN_HB 67 GLN N 67 GLN HB2 1.67 . . 0.50 84 3JN_HB 67 GLN N 67 GLN HB3 0.83 . . 0.50 85 3JN_HB 68 ASP N 68 ASP HB2 2.19 . . 0.50 86 3JN_HB 68 ASP N 68 ASP HB3 3.80 . . 0.50 87 3JN_HB 69 ASP N 69 ASP HB2 1.62 . . 0.50 88 3JN_HB 69 ASP N 69 ASP HB3 4.72 . . 0.50 89 3JN_HB 70 PHE N 70 PHE HB2 2.69 . . 0.50 90 3JN_HB 70 PHE N 70 PHE HB3 1.21 . . 0.50 91 3JN_HB 71 ILE N 71 ILE HB 1.73 . . 0.50 92 3JN_HB 73 LEU N 73 LEU HB2 0.92 . . 0.50 93 3JN_HB 73 LEU N 73 LEU HB3 1.37 . . 0.50 94 3JN_HB 74 PHE N 74 PHE HB2 1.08 . . 0.50 95 3JN_HB 74 PHE N 74 PHE HB3 1.28 . . 0.50 96 3JN_HB 76 SER N 76 SER HB2 2.05 . . 0.50 97 3JN_HB 76 SER N 76 SER HB3 3.23 . . 0.50 98 3JN_HB 77 LEU N 77 LEU HB2 2.63 . . 0.50 99 3JN_HB 77 LEU N 77 LEU HB3 2.72 . . 0.50 100 3JN_HB 79 GLU N 79 GLU HB2 1.82 . . 0.50 101 3JN_HB 79 GLU N 79 GLU HB3 3.44 . . 0.50 102 3JN_HB 80 THR N 80 THR HB 3.15 . . 0.50 103 3JN_HB 82 ALA N 82 ALA HB 2.43 . . 0.50 104 3JN_HB 83 GLN N 83 GLN HB2 1.57 . . 0.50 105 3JN_HB 83 GLN N 83 GLN HB3 1.85 . . 0.50 106 3JN_HB 85 ARG N 85 ARG HB2 1.41 . . 0.50 107 3JN_HB 85 ARG N 85 ARG HB3 1.38 . . 0.50 108 3JN_HB 86 LYS N 86 LYS HB2 2.42 . . 0.50 109 3JN_HB 86 LYS N 86 LYS HB3 4.38 . . 0.50 110 3JN_HB 87 VAL N 87 VAL HB 1.98 . . 0.50 111 3JN_HB 88 ALA N 88 ALA HB 2.17 . . 0.50 112 3JN_HB 90 PHE N 90 PHE HB2 2.41 . . 0.50 113 3JN_HB 90 PHE N 90 PHE HB3 0.94 . . 0.50 114 3JN_HB 92 CYS N 92 CYS HB2 1.93 . . 0.50 115 3JN_HB 92 CYS N 92 CYS HB3 3.94 . . 0.50 116 3JN_HB 95 SER N 95 SER HB2 3.37 . . 0.50 117 3JN_HB 95 SER N 95 SER HB3 1.44 . . 0.50 118 3JN_HB 96 SER N 96 SER HB2 3.20 . . 0.50 119 3JN_HB 96 SER N 96 SER HB3 2.09 . . 0.50 120 3JN_HB 98 GLU N 98 GLU HB2 1.66 . . 0.50 121 3JN_HB 98 GLU N 98 GLU HB3 1.94 . . 0.50 122 3JN_HB 99 TYR N 99 TYR HB2 1.43 . . 0.50 123 3JN_HB 99 TYR N 99 TYR HB3 3.02 . . 0.50 124 3JN_HB 100 PHE N 100 PHE HB2 0.73 . . 0.50 125 3JN_HB 100 PHE N 100 PHE HB3 1.64 . . 0.50 126 3JN_HB 101 CYS N 101 CYS HB2 1.66 . . 0.50 127 3JN_HB 101 CYS N 101 CYS HB3 3.30 . . 0.50 128 3JN_HB 104 VAL N 104 VAL HB 1.03 . . 0.50 129 3JN_HB 106 ALA N 106 ALA HB 2.74 . . 0.50 130 3JN_HB 107 ILE N 107 ILE HB 1.39 . . 0.50 131 3JN_HB 108 GLU N 108 GLU HB2 2.36 . . 0.50 132 3JN_HB 108 GLU N 108 GLU HB3 4.50 . . 0.50 133 3JN_HB 110 LYS N 110 LYS HB2 1.10 . . 0.50 134 3JN_HB 110 LYS N 110 LYS HB3 1.00 . . 0.50 135 3JN_HB 111 LEU N 111 LEU HB2 2.41 . . 0.50 136 3JN_HB 111 LEU N 111 LEU HB3 4.23 . . 0.50 137 3JN_HB 113 ASN N 113 ASN HB2 1.85 . . 0.50 138 3JN_HB 113 ASN N 113 ASN HB3 3.70 . . 0.50 139 3JN_HB 114 LEU N 114 LEU HB2 1.58 . . 0.50 140 3JN_HB 114 LEU N 114 LEU HB3 3.87 . . 0.50 141 3JN_HB 116 ALA N 116 ALA HB 2.75 . . 0.50 142 3JN_HB 118 ILE N 118 ILE HB 1.45 . . 0.50 143 3JN_HB 119 VAL N 119 VAL HB 3.27 . . 0.50 144 3JN_HB 121 ASP N 121 ASP HB2 1.69 . . 0.50 145 3JN_HB 121 ASP N 121 ASP HB3 2.98 . . 0.50 146 3JN_HB 123 LEU N 123 LEU HB2 0.63 . . 0.50 147 3JN_HB 123 LEU N 123 LEU HB3 1.48 . . 0.50 148 3JN_HB 124 ARG N 124 ARG HB2 1.87 . . 0.50 149 3JN_HB 124 ARG N 124 ARG HB3 3.27 . . 0.50 150 3JN_HB 125 ILE N 125 ILE HB 1.31 . . 0.50 151 3JN_HB 126 ASP N 126 ASP HB2 1.33 . . 0.50 152 3JN_HB 126 ASP N 126 ASP HB3 0.67 . . 0.50 153 3JN_HB 130 ARG N 130 ARG HB2 1.80 . . 0.50 154 3JN_HB 130 ARG N 130 ARG HB3 4.05 . . 0.50 155 3JN_HB 131 ALA N 131 ALA HB 2.87 . . 0.50 156 3JN_HB 132 ALA N 132 ALA HB 2.33 . . 0.50 157 3JN_HB 133 ARG N 133 ARG HB2 1.71 . . 0.50 158 3JN_HB 133 ARG N 133 ARG HB3 1.38 . . 0.50 159 3JN_HB 136 ILE N 136 ILE HB 1.33 . . 0.50 160 3JN_HB 137 VAL N 137 VAL HB 2.14 . . 0.50 161 3JN_HB 140 ALA N 140 ALA HB 2.77 . . 0.50 162 3JN_HB 142 ASP N 142 ASP HB2 2.05 . . 0.50 163 3JN_HB 142 ASP N 142 ASP HB3 4.21 . . 0.50 164 3JN_HB 143 VAL N 143 VAL HB 2.23 . . 0.50 165 3JN_HB 144 ARG N 144 ARG HB2 2.65 . . 0.50 166 3JN_HB 144 ARG N 144 ARG HB3 2.22 . . 0.50 167 3JN_HB 146 ALA N 146 ALA HB 2.67 . . 0.50 168 3JN_HB 147 ILE N 147 ILE HB 2.78 . . 0.50 stop_ save_ save_3JCOHB _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HN(CO)HB modified' '3D ct-HMQC-COSY' 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 3JC_HB 1 PRO C 1 PRO HB2 4.33 . . 0.50 2 3JC_HB 1 PRO C 1 PRO HB3 3.08 . . 0.50 3 3JC_HB 2 LYS C 2 LYS HB2 2.63 . . 0.50 4 3JC_HB 2 LYS C 2 LYS HB3 2.35 . . 0.50 5 3JC_HB 3 ALA C 3 ALA HB 3.74 . . 0.50 6 3JC_HB 4 LEU C 4 LEU HB2 6.83 . . 0.50 7 3JC_HB 4 LEU C 4 LEU HB3 2.45 . . 0.50 8 3JC_HB 5 ILE C 5 ILE HB 1.43 . . 0.50 9 3JC_HB 6 VAL C 6 VAL HB 1.98 . . 0.50 10 3JC_HB 9 SER C 9 SER HB2 4.66 . . 0.50 11 3JC_HB 13 ASN C 13 ASN HB2 2.37 . . 0.50 12 3JC_HB 14 THR C 14 THR HB 1.76 . . 0.50 13 3JC_HB 15 GLU C 15 GLU HB2 6.18 . . 0.50 14 3JC_HB 15 GLU C 15 GLU HB3 2.34 . . 0.50 15 3JC_HB 16 TYR C 16 TYR HB3 1.82 . . 0.50 16 3JC_HB 17 THR C 17 THR HB 1.58 . . 0.50 17 3JC_HB 18 ALA C 18 ALA HB 4.27 . . 0.50 18 3JC_HB 19 GLU C 19 GLU HB2 3.32 . . 0.50 19 3JC_HB 19 GLU C 19 GLU HB3 1.83 . . 0.50 20 3JC_HB 20 THR C 20 THR HB 1.74 . . 0.50 21 3JC_HB 21 ILE C 21 ILE HB 1.46 . . 0.50 22 3JC_HB 22 ALA C 22 ALA HB 3.99 . . 0.50 23 3JC_HB 23 ARG C 23 ARG HB2 4.92 . . 0.50 24 3JC_HB 23 ARG C 23 ARG HB3 2.46 . . 0.50 25 3JC_HB 24 GLU C 24 GLU HB2 2.70 . . 0.50 26 3JC_HB 24 GLU C 24 GLU HB3 1.76 . . 0.50 27 3JC_HB 25 LEU C 25 LEU HB2 1.08 . . 0.50 28 3JC_HB 25 LEU C 25 LEU HB3 1.56 . . 0.50 29 3JC_HB 26 ALA C 26 ALA HB 4.06 . . 0.50 30 3JC_HB 27 ASP C 27 ASP HB2 2.05 . . 0.50 31 3JC_HB 27 ASP C 27 ASP HB3 2.66 . . 0.50 32 3JC_HB 28 ALA C 28 ALA HB 4.22 . . 0.50 33 3JC_HB 30 TYR C 30 TYR HB2 1.70 . . 0.50 34 3JC_HB 30 TYR C 30 TYR HB3 1.91 . . 0.50 35 3JC_HB 31 GLU C 31 GLU HB3 4.01 . . 0.50 36 3JC_HB 32 VAL C 32 VAL HB 2.09 . . 0.50 37 3JC_HB 33 ASP C 33 ASP HB2 5.92 . . 0.50 38 3JC_HB 33 ASP C 33 ASP HB3 3.01 . . 0.50 39 3JC_HB 34 SER C 34 SER HB2 4.94 . . 0.50 40 3JC_HB 34 SER C 34 SER HB3 2.02 . . 0.50 41 3JC_HB 35 ARG C 35 ARG HB2 2.92 . . 0.50 42 3JC_HB 36 ASP C 36 ASP HB2 4.42 . . 0.50 43 3JC_HB 37 ALA C 37 ALA HB 3.98 . . 0.50 44 3JC_HB 38 ALA C 38 ALA HB 4.11 . . 0.50 45 3JC_HB 39 SER C 39 SER HB3 3.53 . . 0.50 46 3JC_HB 40 VAL C 40 VAL HB 0.84 . . 0.50 47 3JC_HB 41 GLU C 41 GLU HB2 2.44 . . 0.50 48 3JC_HB 41 GLU C 41 GLU HB3 1.58 . . 0.50 49 3JC_HB 42 ALA C 42 ALA HB 3.91 . . 0.50 50 3JC_HB 45 LEU C 45 LEU HB2 5.92 . . 0.50 51 3JC_HB 45 LEU C 45 LEU HB3 2.06 . . 0.50 52 3JC_HB 46 PHE C 46 PHE HB2 1.66 . . 0.50 53 3JC_HB 46 PHE C 46 PHE HB3 1.48 . . 0.50 54 3JC_HB 49 PHE C 49 PHE HB2 1.11 . . 0.50 55 3JC_HB 49 PHE C 49 PHE HB3 1.71 . . 0.50 56 3JC_HB 50 ASP C 50 ASP HB2 1.85 . . 0.50 57 3JC_HB 52 VAL C 52 VAL HB 2.22 . . 0.50 58 3JC_HB 53 LEU C 53 LEU HB2 1.69 . . 0.50 59 3JC_HB 54 LEU C 54 LEU HB2 0.98 . . 0.50 60 3JC_HB 54 LEU C 54 LEU HB3 2.20 . . 0.50 61 3JC_HB 56 CYS C 56 CYS HB2 5.24 . . 0.50 62 3JC_HB 56 CYS C 56 CYS HB3 2.75 . . 0.50 63 3JC_HB 57 SER C 57 SER HB2 2.05 . . 0.50 64 3JC_HB 57 SER C 57 SER HB3 6.37 . . 0.50 65 3JC_HB 58 THR C 58 THR HB 0.16 . . 0.50 66 3JC_HB 59 TRP C 59 TRP HB2 1.19 . . 0.50 67 3JC_HB 59 TRP C 59 TRP HB3 2.51 . . 0.50 68 3JC_HB 61 ASP C 61 ASP HB2 4.08 . . 0.50 69 3JC_HB 61 ASP C 61 ASP HB3 2.83 . . 0.50 70 3JC_HB 62 ASP C 62 ASP HB2 3.37 . . 0.50 71 3JC_HB 62 ASP C 62 ASP HB3 2.35 . . 0.50 72 3JC_HB 63 SER C 63 SER HB2 1.94 . . 0.50 73 3JC_HB 63 SER C 63 SER HB3 5.33 . . 0.50 74 3JC_HB 64 ILE C 64 ILE HB 1.65 . . 0.50 75 3JC_HB 65 GLU C 65 GLU HB2 2.55 . . 0.50 76 3JC_HB 66 LEU C 66 LEU HB3 1.83 . . 0.50 77 3JC_HB 67 GLN C 67 GLN HB2 6.03 . . 0.50 78 3JC_HB 67 GLN C 67 GLN HB3 3.01 . . 0.50 79 3JC_HB 68 ASP C 68 ASP HB2 2.10 . . 0.50 80 3JC_HB 68 ASP C 68 ASP HB3 2.73 . . 0.50 81 3JC_HB 69 ASP C 69 ASP HB2 1.96 . . 0.50 82 3JC_HB 70 PHE C 70 PHE HB2 5.20 . . 0.50 83 3JC_HB 70 PHE C 70 PHE HB3 3.40 . . 0.50 84 3JC_HB 71 ILE C 71 ILE HB 1.46 . . 0.50 85 3JC_HB 72 PRO C 72 PRO HB2 4.12 . . 0.50 86 3JC_HB 72 PRO C 72 PRO HB3 1.51 . . 0.50 87 3JC_HB 73 LEU C 73 LEU HB2 6.00 . . 0.50 88 3JC_HB 73 LEU C 73 LEU HB3 2.32 . . 0.50 89 3JC_HB 74 PHE C 74 PHE HB2 6.76 . . 0.50 90 3JC_HB 74 PHE C 74 PHE HB3 2.40 . . 0.50 91 3JC_HB 77 LEU C 77 LEU HB2 3.18 . . 0.50 92 3JC_HB 77 LEU C 77 LEU HB3 2.80 . . 0.50 93 3JC_HB 79 GLU C 79 GLU HB3 1.10 . . 0.50 94 3JC_HB 82 ALA C 82 ALA HB 3.94 . . 0.50 95 3JC_HB 83 GLN C 83 GLN HB2 5.17 . . 0.50 96 3JC_HB 83 GLN C 83 GLN HB3 2.81 . . 0.50 97 3JC_HB 85 ARG C 85 ARG HB2 4.01 . . 0.50 98 3JC_HB 85 ARG C 85 ARG HB3 2.90 . . 0.50 99 3JC_HB 86 LYS C 86 LYS HB2 2.23 . . 0.50 100 3JC_HB 86 LYS C 86 LYS HB3 1.16 . . 0.50 101 3JC_HB 87 VAL C 87 VAL HB 1.90 . . 0.50 102 3JC_HB 88 ALA C 88 ALA HB 3.83 . . 0.50 103 3JC_HB 90 PHE C 90 PHE HB3 5.22 . . 0.50 104 3JC_HB 95 SER C 95 SER HB2 1.54 . . 0.50 105 3JC_HB 95 SER C 95 SER HB3 5.23 . . 0.50 106 3JC_HB 96 SER C 96 SER HB2 1.64 . . 0.50 107 3JC_HB 96 SER C 96 SER HB3 3.17 . . 0.50 108 3JC_HB 97 TYR C 97 TYR HB2 1.64 . . 0.50 109 3JC_HB 100 PHE C 100 PHE HB2 7.20 . . 0.50 110 3JC_HB 101 CYS C 101 CYS HB2 0.15 . . 0.50 111 3JC_HB 103 ALA C 103 ALA HB 3.94 . . 0.50 112 3JC_HB 104 VAL C 104 VAL HB 1.88 . . 0.50 113 3JC_HB 106 ALA C 106 ALA HB 3.92 . . 0.50 114 3JC_HB 107 ILE C 107 ILE HB 1.18 . . 0.50 115 3JC_HB 108 GLU C 108 GLU HB2 1.47 . . 0.50 116 3JC_HB 108 GLU C 108 GLU HB3 2.11 . . 0.50 117 3JC_HB 110 LYS C 110 LYS HB2 5.72 . . 0.50 118 3JC_HB 110 LYS C 110 LYS HB3 3.06 . . 0.50 119 3JC_HB 111 LEU C 111 LEU HB2 1.01 . . 0.50 120 3JC_HB 111 LEU C 111 LEU HB3 1.64 . . 0.50 121 3JC_HB 113 ASN C 113 ASN HB2 2.31 . . 0.50 122 3JC_HB 113 ASN C 113 ASN HB3 1.60 . . 0.50 123 3JC_HB 114 LEU C 114 LEU HB2 1.67 . . 0.50 124 3JC_HB 114 LEU C 114 LEU HB3 1.82 . . 0.50 125 3JC_HB 116 ALA C 116 ALA HB 3.66 . . 0.50 126 3JC_HB 117 GLU C 117 GLU HB2 5.02 . . 0.50 127 3JC_HB 117 GLU C 117 GLU HB3 1.78 . . 0.50 128 3JC_HB 118 ILE C 118 ILE HB 1.15 . . 0.50 129 3JC_HB 119 VAL C 119 VAL HB 1.08 . . 0.50 130 3JC_HB 121 ASP C 121 ASP HB2 2.11 . . 0.50 131 3JC_HB 121 ASP C 121 ASP HB3 1.17 . . 0.50 132 3JC_HB 123 LEU C 123 LEU HB2 6.07 . . 0.50 133 3JC_HB 123 LEU C 123 LEU HB3 1.60 . . 0.50 134 3JC_HB 125 ILE C 125 ILE HB 1.38 . . 0.50 135 3JC_HB 126 ASP C 126 ASP HB2 6.58 . . 0.50 136 3JC_HB 126 ASP C 126 ASP HB3 2.67 . . 0.50 137 3JC_HB 128 ASP C 128 ASP HB2 2.57 . . 0.50 138 3JC_HB 130 ARG C 130 ARG HB2 1.05 . . 0.50 139 3JC_HB 130 ARG C 130 ARG HB3 1.04 . . 0.50 140 3JC_HB 131 ALA C 131 ALA HB 4.09 . . 0.50 141 3JC_HB 132 ALA C 132 ALA HB 3.89 . . 0.50 142 3JC_HB 133 ARG C 133 ARG HB2 6.28 . . 0.50 143 3JC_HB 133 ARG C 133 ARG HB3 2.24 . . 0.50 144 3JC_HB 135 ASP C 135 ASP HB3 1.48 . . 0.50 145 3JC_HB 136 ILE C 136 ILE HB 1.13 . . 0.50 146 3JC_HB 137 VAL C 137 VAL HB 1.95 . . 0.50 147 3JC_HB 140 ALA C 140 ALA HB 3.94 . . 0.50 148 3JC_HB 142 ASP C 142 ASP HB3 1.42 . . 0.50 149 3JC_HB 143 VAL C 143 VAL HB 2.73 . . 0.50 150 3JC_HB 144 ARG C 144 ARG HB2 1.83 . . 0.50 151 3JC_HB 144 ARG C 144 ARG HB3 2.77 . . 0.50 152 3JC_HB 146 ALA C 146 ALA HB 4.11 . . 0.50 153 3JC_HB 147 ILE C 147 ILE HB 1.77 . . 0.50 stop_ save_ save_3JHACG _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D HCGHA' '3D ct-HTQC-COSY' 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 3JHACG 2 LYS HA 2 LYS CG 1.65 . . 0.50 2 3JHACG 5 ILE HA 5 ILE CG2 1.55 . . 0.50 3 3JHACG 6 VAL HA 6 VAL CG1 1.74 . . 0.50 4 3JHACG 6 VAL HA 6 VAL CG2 1.89 . . 0.50 5 3JHACG 7 TYR HA 7 TYR CG 6.30 . . 0.50 6 3JHACG 11 THR HA 11 THR CG2 0.91 . . 0.50 7 3JHACG 13 ASN HA 13 ASN CG 4.05 . . 0.50 8 3JHACG 14 THR HA 14 THR CG2 2.65 . . 0.50 9 3JHACG 16 TYR HA 16 TYR CG 0.13 . . 0.50 10 3JHACG 17 THR HA 17 THR CG2 2.08 . . 0.50 11 3JHACG 19 GLU HA 19 GLU CG 2.03 . . 0.50 12 3JHACG 20 THR HA 20 THR CG2 2.27 . . 0.50 13 3JHACG 21 ILE HA 21 ILE CG2 1.20 . . 0.50 14 3JHACG 23 ARG HA 23 ARG CG 1.66 . . 0.50 15 3JHACG 27 ASP HA 27 ASP CG 4.23 . . 0.50 16 3JHACG 30 TYR HA 30 TYR CG 2.81 . . 0.50 17 3JHACG 31 GLU HA 31 GLU CG 1.73 . . 0.50 18 3JHACG 32 VAL HA 32 VAL CG1 1.97 . . 0.50 19 3JHACG 32 VAL HA 32 VAL CG2 2.75 . . 0.50 20 3JHACG 33 ASP HA 33 ASP CG 2.00 . . 0.50 21 3JHACG 36 ASP HA 36 ASP CG 2.94 . . 0.50 22 3JHACG 40 VAL HA 40 VAL CG1 1.75 . . 0.50 23 3JHACG 40 VAL HA 40 VAL CG2 5.44 . . 0.50 24 3JHACG 46 PHE HA 46 PHE CG 2.20 . . 0.50 25 3JHACG 47 GLU HA 47 GLU CG 2.10 . . 0.50 26 3JHACG 49 PHE HA 49 PHE CG 2.98 . . 0.50 27 3JHACG 50 ASP HA 50 ASP CG 2.18 . . 0.50 28 3JHACG 52 VAL HA 52 VAL CG1 1.21 . . 0.50 29 3JHACG 52 VAL HA 52 VAL CG2 2.71 . . 0.50 30 3JHACG 58 THR HA 58 THR CG2 1.52 . . 0.50 31 3JHACG 59 TRP HA 59 TRP CG 2.93 . . 0.50 32 3JHACG 61 ASP HA 61 ASP CG 2.72 . . 0.50 33 3JHACG 62 ASP HA 62 ASP CG 4.26 . . 0.50 34 3JHACG 64 ILE HA 64 ILE CG2 2.09 . . 0.50 35 3JHACG 65 GLU HA 65 GLU CG 2.06 . . 0.50 36 3JHACG 66 LEU HA 66 LEU CG 2.44 . . 0.50 37 3JHACG 68 ASP HA 68 ASP CG 3.33 . . 0.50 38 3JHACG 69 ASP HA 69 ASP CG 2.26 . . 0.50 39 3JHACG 70 PHE HA 70 PHE CG 3.32 . . 0.50 40 3JHACG 71 ILE HA 71 ILE CG2 1.00 . . 0.50 41 3JHACG 74 PHE HA 74 PHE CG 1.44 . . 0.50 42 3JHACG 75 ASP HA 75 ASP CG 3.50 . . 0.50 43 3JHACG 77 LEU HA 77 LEU CG 2.90 . . 0.50 44 3JHACG 78 GLU HA 78 GLU CG 3.36 . . 0.50 45 3JHACG 79 GLU HA 79 GLU CG 1.76 . . 0.50 46 3JHACG 80 THR HA 80 THR CG2 2.25 . . 0.50 47 3JHACG 83 GLN HA 83 GLN CG 1.70 . . 0.50 48 3JHACG 87 VAL HA 87 VAL CG1 2.23 . . 0.50 49 3JHACG 87 VAL HA 87 VAL CG2 3.93 . . 0.50 50 3JHACG 90 PHE HA 90 PHE CG 7.72 . . 0.50 51 3JHACG 94 ASP HA 94 ASP CG 1.01 . . 0.50 52 3JHACG 97 TYR HA 97 TYR CG 2.87 . . 0.50 53 3JHACG 99 TYR HA 99 TYR CG 1.57 . . 0.50 54 3JHACG 100 PHE HA 100 PHE CG 1.12 . . 0.50 55 3JHACG 104 VAL HA 104 VAL CG1 1.57 . . 0.50 56 3JHACG 104 VAL HA 104 VAL CG2 3.12 . . 0.50 57 3JHACG 105 ASP HA 105 ASP CG 2.08 . . 0.50 58 3JHACG 107 ILE HA 107 ILE CG2 1.61 . . 0.50 59 3JHACG 108 GLU HA 108 GLU CG 1.66 . . 0.50 60 3JHACG 109 GLU HA 109 GLU CG 1.78 . . 0.50 61 3JHACG 112 LYS HA 112 LYS CG 1.96 . . 0.50 62 3JHACG 113 ASN HA 113 ASN CG 3.36 . . 0.50 63 3JHACG 117 GLU HA 117 GLU CG 1.09 . . 0.50 64 3JHACG 118 ILE HA 118 ILE CG2 2.33 . . 0.50 65 3JHACG 118 ILE HA 118 ILE CG1 1.80 . . 0.50 66 3JHACG 119 VAL HA 119 VAL CG1 1.60 . . 0.50 67 3JHACG 119 VAL HA 119 VAL CG2 5.38 . . 0.50 68 3JHACG 121 ASP HA 121 ASP CG 3.45 . . 0.50 69 3JHACG 125 ILE HA 125 ILE CG2 1.29 . . 0.50 70 3JHACG 126 ASP HA 126 ASP CG 1.89 . . 0.50 71 3JHACG 128 ASP HA 128 ASP CG 2.09 . . 0.50 72 3JHACG 134 ASP HA 134 ASP CG 4.05 . . 0.50 73 3JHACG 135 ASP HA 135 ASP CG 3.51 . . 0.50 74 3JHACG 136 ILE HA 136 ILE CG2 1.34 . . 0.50 75 3JHACG 137 VAL HA 137 VAL CG1 0.82 . . 0.50 76 3JHACG 137 VAL HA 137 VAL CG2 2.03 . . 0.50 77 3JHACG 139 TRP HA 139 TRP CG 1.67 . . 0.50 78 3JHACG 141 HIS HA 141 HIS CG 4.70 . . 0.50 79 3JHACG 142 ASP HA 142 ASP CG 3.59 . . 0.50 80 3JHACG 143 VAL HA 143 VAL CG1 2.23 . . 0.50 81 3JHACG 143 VAL HA 143 VAL CG2 3.77 . . 0.50 82 3JHACG 147 ILE HA 147 ILE CG2 1.96 . . 0.50 83 3JHACG 147 ILE HA 147 ILE CG1 3.89 . . 0.50 stop_ save_ save_3JN_CG _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D [15N,1H]-TROSY-HNCG' '3D [15N,1H]-TROSY-HN(CO)CG' '3D HNCO modified' 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 3JN_CG 2 LYS N 2 LYS CG 0.72 . . 0.50 2 3JN_CG 4 LEU N 4 LEU CG 1.58 . . 0.50 3 3JN_CG 5 ILE N 5 ILE CG2 1.95 . . 0.50 4 3JN_CG 5 ILE N 5 ILE CG1 0.50 . . 0.50 5 3JN_CG 6 VAL N 6 VAL CG1 1.74 . . 0.50 6 3JN_CG 7 TYR N 7 TYR CG 0.50 . . 0.50 7 3JN_CG 10 THR N 10 THR CG2 1.62 . . 0.50 8 3JN_CG 11 THR N 11 THR CG2 0.74 . . 0.50 9 3JN_CG 14 THR N 14 THR CG2 1.52 . . 0.50 10 3JN_CG 15 GLU N 15 GLU CG 2.32 . . 0.50 11 3JN_CG 16 TYR N 16 TYR CG 1.85 . . 0.50 12 3JN_CG 17 THR N 17 THR CG2 1.40 . . 0.50 13 3JN_CG 19 GLU N 19 GLU CG 0.91 . . 0.50 14 3JN_CG 20 THR N 20 THR CG2 1.72 . . 0.50 15 3JN_CG 21 ILE N 21 ILE CG2 2.10 . . 0.50 16 3JN_CG 21 ILE N 21 ILE CG1 0.49 . . 0.50 17 3JN_CG 23 ARG N 23 ARG CG 1.44 . . 0.50 18 3JN_CG 24 GLU N 24 GLU CG 0.79 . . 0.50 19 3JN_CG 30 TYR N 30 TYR CG 0.50 . . 0.50 20 3JN_CG 31 GLU N 31 GLU CG 1.15 . . 0.50 21 3JN_CG 32 VAL N 32 VAL CG1 1.57 . . 0.50 22 3JN_CG 32 VAL N 32 VAL CG2 0.39 . . 0.50 23 3JN_CG 33 ASP N 33 ASP CG 2.46 . . 0.50 24 3JN_CG 35 ARG N 35 ARG CG 0.48 . . 0.50 25 3JN_CG 36 ASP N 36 ASP CG 2.58 . . 0.50 26 3JN_CG 40 VAL N 40 VAL CG1 0.68 . . 0.50 27 3JN_CG 40 VAL N 40 VAL CG2 0.44 . . 0.50 28 3JN_CG 41 GLU N 41 GLU CG 0.54 . . 0.50 29 3JN_CG 45 LEU N 45 LEU CG 1.50 . . 0.50 30 3JN_CG 46 PHE N 46 PHE CG 0.50 . . 0.50 31 3JN_CG 47 GLU N 47 GLU CG 0.85 . . 0.50 32 3JN_CG 51 LEU N 51 LEU CG 1.73 . . 0.50 33 3JN_CG 52 VAL N 52 VAL CG1 1.63 . . 0.50 34 3JN_CG 52 VAL N 52 VAL CG2 0.46 . . 0.50 35 3JN_CG 58 THR N 58 THR CG2 1.35 . . 0.50 36 3JN_CG 59 TRP N 59 TRP CG 0.80 . . 0.50 37 3JN_CG 64 ILE N 64 ILE CG2 1.58 . . 0.50 38 3JN_CG 64 ILE N 64 ILE CG1 0.70 . . 0.50 39 3JN_CG 67 GLN N 67 GLN CG 2.59 . . 0.50 40 3JN_CG 70 PHE N 70 PHE CG 1.40 . . 0.50 41 3JN_CG 71 ILE N 71 ILE CG2 1.99 . . 0.50 42 3JN_CG 73 LEU N 73 LEU CG 2.03 . . 0.50 43 3JN_CG 74 PHE N 74 PHE CG 2.00 . . 0.50 44 3JN_CG 77 LEU N 77 LEU CG 0.85 . . 0.50 45 3JN_CG 80 THR N 80 THR CG2 0.53 . . 0.50 46 3JN_CG 83 GLN N 83 GLN CG 1.82 . . 0.50 47 3JN_CG 85 ARG N 85 ARG CG 1.19 . . 0.50 48 3JN_CG 90 PHE N 90 PHE CG 0.50 . . 0.50 49 3JN_CG 94 ASP N 94 ASP CG 2.25 . . 0.50 50 3JN_CG 97 TYR N 97 TYR CG 0.40 . . 0.50 51 3JN_CG 98 GLU N 98 GLU CG 1.00 . . 0.50 52 3JN_CG 100 PHE N 100 PHE CG 2.45 . . 0.50 53 3JN_CG 104 VAL N 104 VAL CG1 1.81 . . 0.50 54 3JN_CG 104 VAL N 104 VAL CG2 0.37 . . 0.50 55 3JN_CG 107 ILE N 107 ILE CG2 2.01 . . 0.50 56 3JN_CG 107 ILE N 107 ILE CG1 0.35 . . 0.50 57 3JN_CG 108 GLU N 108 GLU CG 0.40 . . 0.50 58 3JN_CG 109 GLU N 109 GLU CG 1.53 . . 0.50 59 3JN_CG 110 LYS N 110 LYS CG 2.18 . . 0.50 60 3JN_CG 112 LYS N 112 LYS CG 0.78 . . 0.50 61 3JN_CG 113 ASN N 113 ASN CG 0.55 . . 0.50 62 3JN_CG 117 GLU N 117 GLU CG 1.39 . . 0.50 63 3JN_CG 118 ILE N 118 ILE CG2 1.89 . . 0.50 64 3JN_CG 118 ILE N 118 ILE CG1 0.51 . . 0.50 65 3JN_CG 119 VAL N 119 VAL CG1 0.70 . . 0.50 66 3JN_CG 119 VAL N 119 VAL CG2 0.51 . . 0.50 67 3JN_CG 120 GLN N 120 GLN CG 1.00 . . 0.50 68 3JN_CG 123 LEU N 123 LEU CG 2.30 . . 0.50 69 3JN_CG 125 ILE N 125 ILE CG2 1.83 . . 0.50 70 3JN_CG 125 ILE N 125 ILE CG1 0.36 . . 0.50 71 3JN_CG 126 ASP N 126 ASP CG 2.79 . . 0.50 72 3JN_CG 130 ARG N 130 ARG CG 0.29 . . 0.50 73 3JN_CG 133 ARG N 133 ARG CG 1.89 . . 0.50 74 3JN_CG 136 ILE N 136 ILE CG2 1.99 . . 0.50 75 3JN_CG 136 ILE N 136 ILE CG1 0.67 . . 0.50 76 3JN_CG 137 VAL N 137 VAL CG1 1.82 . . 0.50 77 3JN_CG 139 TRP N 139 TRP CG 2.30 . . 0.50 78 3JN_CG 141 HIS N 141 HIS CG 1.30 . . 0.50 79 3JN_CG 143 VAL N 143 VAL CG1 1.16 . . 0.50 80 3JN_CG 143 VAL N 143 VAL CG2 0.68 . . 0.50 81 3JN_CG 144 ARG N 144 ARG CG 0.45 . . 0.50 82 3JN_CG 147 ILE N 147 ILE CG2 1.13 . . 0.50 83 3JN_CG 147 ILE N 147 ILE CG1 0.65 . . 0.50 stop_ save_ save_3JCOCG _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D [15N,1H]-TROSY-HNCG' '3D [15N,1H]-TROSY-HN(CO)CG' '3D HN(CO)CO' 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 3JC_CG 1 PRO C 1 PRO CG 1.17 . . 0.50 2 3JC_CG 2 LYS C 2 LYS CG 2.21 . . 0.50 3 3JC_CG 5 ILE C 5 ILE CG1 3.46 . . 0.50 4 3JC_CG 6 VAL C 6 VAL CG2 3.52 . . 0.50 5 3JC_CG 7 TYR C 7 TYR CG 1.00 . . 0.50 6 3JC_CG 11 THR C 11 THR CG2 2.25 . . 0.50 7 3JC_CG 13 ASN C 13 ASN CG 4.73 . . 0.50 8 3JC_CG 15 GLU C 15 GLU CG 1.23 . . 0.50 9 3JC_CG 16 TYR C 16 TYR CG 0.90 . . 0.50 10 3JC_CG 19 GLU C 19 GLU CG 1.91 . . 0.50 11 3JC_CG 21 ILE C 21 ILE CG1 3.57 . . 0.50 12 3JC_CG 23 ARG C 23 ARG CG 1.26 . . 0.50 13 3JC_CG 24 GLU C 24 GLU CG 2.76 . . 0.50 14 3JC_CG 25 LEU C 25 LEU CG 3.59 . . 0.50 15 3JC_CG 27 ASP C 27 ASP CG 3.90 . . 0.50 16 3JC_CG 30 TYR C 30 TYR CG 2.45 . . 0.50 17 3JC_CG 31 GLU C 31 GLU CG 2.18 . . 0.50 18 3JC_CG 32 VAL C 32 VAL CG1 1.16 . . 0.50 19 3JC_CG 32 VAL C 32 VAL CG2 2.97 . . 0.50 20 3JC_CG 33 ASP C 33 ASP CG 0.96 . . 0.50 21 3JC_CG 35 ARG C 35 ARG CG 3.50 . . 0.50 22 3JC_CG 40 VAL C 40 VAL CG1 3.43 . . 0.50 23 3JC_CG 40 VAL C 40 VAL CG2 0.89 . . 0.50 24 3JC_CG 41 GLU C 41 GLU CG 2.56 . . 0.50 25 3JC_CG 46 PHE C 46 PHE CG 4.05 . . 0.50 26 3JC_CG 47 GLU C 47 GLU CG 1.41 . . 0.50 27 3JC_CG 49 PHE C 49 PHE CG 3.30 . . 0.50 28 3JC_CG 50 ASP C 50 ASP CG 4.73 . . 0.50 29 3JC_CG 52 VAL C 52 VAL CG2 3.50 . . 0.50 30 3JC_CG 53 LEU C 53 LEU CG 2.12 . . 0.50 31 3JC_CG 54 LEU C 54 LEU CG 2.68 . . 0.50 32 3JC_CG 59 TRP C 59 TRP CG 1.80 . . 0.50 33 3JC_CG 62 ASP C 62 ASP CG 1.75 . . 0.50 34 3JC_CG 65 GLU C 65 GLU CG 2.32 . . 0.50 35 3JC_CG 66 LEU C 66 LEU CG 3.60 . . 0.50 36 3JC_CG 68 ASP C 68 ASP CG 3.75 . . 0.50 37 3JC_CG 69 ASP C 69 ASP CG 4.64 . . 0.50 38 3JC_CG 70 PHE C 70 PHE CG 0.80 . . 0.50 39 3JC_CG 72 PRO C 72 PRO CG 2.12 . . 0.50 40 3JC_CG 73 LEU C 73 LEU CG 1.20 . . 0.50 41 3JC_CG 74 PHE C 74 PHE CG 0.80 . . 0.50 42 3JC_CG 75 ASP C 75 ASP CG 4.08 . . 0.50 43 3JC_CG 77 LEU C 77 LEU CG 1.93 . . 0.50 44 3JC_CG 78 GLU C 78 GLU CG 2.70 . . 0.50 45 3JC_CG 79 GLU C 79 GLU CG 3.20 . . 0.50 46 3JC_CG 80 THR C 80 THR CG2 2.68 . . 0.50 47 3JC_CG 83 GLN C 83 GLN CG 1.30 . . 0.50 48 3JC_CG 85 ARG C 85 ARG CG 1.03 . . 0.50 49 3JC_CG 86 LYS C 86 LYS CG 3.88 . . 0.50 50 3JC_CG 90 PHE C 90 PHE CG 1.20 . . 0.50 51 3JC_CG 97 TYR C 97 TYR CG 2.90 . . 0.50 52 3JC_CG 99 TYR C 99 TYR CG 2.95 . . 0.50 53 3JC_CG 100 PHE C 100 PHE CG 1.30 . . 0.50 54 3JC_CG 104 VAL C 104 VAL CG2 3.97 . . 0.50 55 3JC_CG 107 ILE C 107 ILE CG1 3.93 . . 0.50 56 3JC_CG 108 GLU C 108 GLU CG 3.74 . . 0.50 57 3JC_CG 109 GLU C 109 GLU CG 1.22 . . 0.50 58 3JC_CG 110 LYS C 110 LYS CG 0.60 . . 0.50 59 3JC_CG 111 LEU C 111 LEU CG 3.68 . . 0.50 60 3JC_CG 112 LYS C 112 LYS CG 2.63 . . 0.50 61 3JC_CG 113 ASN C 113 ASN CG 3.94 . . 0.50 62 3JC_CG 114 LEU C 114 LEU CG 2.62 . . 0.50 63 3JC_CG 118 ILE C 118 ILE CG1 3.47 . . 0.50 64 3JC_CG 119 VAL C 119 VAL CG1 3.03 . . 0.50 65 3JC_CG 119 VAL C 119 VAL CG2 1.51 . . 0.50 66 3JC_CG 121 ASP C 121 ASP CG 3.93 . . 0.50 67 3JC_CG 124 ARG C 124 ARG CG 3.73 . . 0.50 68 3JC_CG 125 ILE C 125 ILE CG2 1.82 . . 0.50 69 3JC_CG 125 ILE C 125 ILE CG1 3.02 . . 0.50 70 3JC_CG 129 PRO C 129 PRO CG 2.14 . . 0.50 71 3JC_CG 130 ARG C 130 ARG CG 3.52 . . 0.50 72 3JC_CG 133 ARG C 133 ARG CG 0.77 . . 0.50 73 3JC_CG 134 ASP C 134 ASP CG 4.47 . . 0.50 74 3JC_CG 135 ASP C 135 ASP CG 4.12 . . 0.50 75 3JC_CG 136 ILE C 136 ILE CG1 3.35 . . 0.50 76 3JC_CG 137 VAL C 137 VAL CG2 3.11 . . 0.50 77 3JC_CG 139 TRP C 139 TRP CG 0.80 . . 0.50 78 3JC_CG 141 HIS C 141 HIS CG 2.00 . . 0.50 79 3JC_CG 142 ASP C 142 ASP CG 4.94 . . 0.50 80 3JC_CG 143 VAL C 143 VAL CG1 1.54 . . 0.50 81 3JC_CG 143 VAL C 143 VAL CG2 2.31 . . 0.50 82 3JC_CG 144 ARG C 144 ARG CG 2.88 . . 0.50 stop_ save_