data_15724 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3J coupling constants related to the phi-torsions in oxidised Flavodoxin from Desulfovibrio vulgaris (Hildenborough) ; _BMRB_accession_number 15724 _BMRB_flat_file_name bmr15724.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" 800 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-03-24 update author 'correct coupling constants, etc' 2009-09-22 update author 'correct coupling constants, etc' 2008-04-29 update author 'correct experiment names, etc.' 2008-04-22 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 5571 'chemical shift assignments oxidized flavodoxin' 5540 'chemical shift assignments reduced flavodoxin' 15725 '3J coupling constants chi1-torsion oxidized flavodoxin' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Self-consistent 3J coupling analysis for the joint calibration of Karplus coefficients and evaluation of torsion angles' _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 Schmidt Jurgen M. . 2 Blumel Markus . . 3 Lohr Frank . . 4 Ruterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 14 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1 _Page_last 12 _Year 1999 _Details . loop_ _Keyword 'self-consistency approach' 'Karplus parameters' 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Billeter_et_al_1992 _Saveframe_category citation _Citation_full . _Citation_title 'Precise vicinal coupling constants 3JHNa in proteins from nonlinear fits of J-modulated [15N,1H]-COSY-experiments' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 1392569 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Billeter M. . . 2 Neri D. . . 3 Otting G. . . 4 Qian Y. Q. . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 2 _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 257 _Page_last 274 _Year 1992 _Details . loop_ _Keyword '3JHNHA measurement' stop_ save_ save_Kuboniwa_et_al_1994 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of HN,Ha J-couplings in calcium-free calmodulin using new 2D and 3D water-flip-back methods' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7812158 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kuboniwa H. . . 2 Grzesiek S. . . 3 Delaglio F. . . 4 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 4 _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 871 _Page_last 878 _Year 1994 _Details . loop_ _Keyword '3JHNHA measurement' stop_ save_ save_Lohr_&_Ruterjans_1995 _Saveframe_category citation _Citation_full . _Citation_title '(H)NCAHA and (H)CANNH experiments for the determination of vicinal coupling constants related to the f-torsion angle' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7881271 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. 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 25 _Page_last 36 _Year 1995 _Details . loop_ _Keyword '3JHNCO measurement' '3JHNCB measurement' '3JCOHA measurement' 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(Hb,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 . _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 '3JHNCO measurement' stop_ save_ save_Lohr_et_al_1997 _Saveframe_category citation _Citation_full . _Citation_title 'Application of H(N)CA,CO-E.COSY experiments for calibrating the f-angular dependences of vicinal J(C'i-1,Hai), J(C'i-1,Cbi) and J(C'i-1,C'i) in 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 Blumel M. . . 3 Schmidt J. M. . 4 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 10 _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 107 _Page_last 118 _Year 1997 _Details . loop_ _Keyword '3JCOHA measurement' '3JCOCO measurement' '3JCOCB measurement' stop_ save_ save_Lohr_&_Ruterjans_1999 _Saveframe_category citation _Citation_full . _Citation_title 'Alternative E.COSY techniques for the measurement of 3J(Ci-1,Cbi) and 3J(HNi,Cbi) coupling constants in 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 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 13 _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 263 _Page_last 274 _Year 1999 _Details . loop_ _Keyword '3JHNCB measurement' '3JCOCB 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 $entity_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 . ############################## # 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 15725 Flavodoxin 100.00 147 100.00 100.00 4.37e-99 BMRB 15904 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 (NON-POLYMER)" _Name_common '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 C1' C1' C . 0 . ? C10 C10 C . 0 . ? C2 C2 C . 0 . ? C2' C2' C . 0 . ? C3' C3' C . 0 . ? C4 C4 C . 0 . ? C4' C4' C . 0 . ? C4A C4A C . 0 . ? C5' C5' C . 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 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? H3' H3' H . 0 . ? H4' H4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H6 H6 H . 0 . ? H9 H9 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 . ? HN3 HN3 H . 0 . ? HO2' HO2' H . 0 . ? HO3' HO3' H . 0 . ? HO4' HO4' H . 0 . ? HOP2 HOP2 H . 0 . ? HOP3 HOP3 H . 0 . ? N1 N1 N . 0 . ? N10 N10 N . 0 . ? N3 N3 N . 0 . ? N5 N5 N . 0 . ? O1P O1P O . 0 . ? O2 O2 O . 0 . ? O2' O2' O . 0 . ? O2P O2P O . 0 . ? O3' O3' O . 0 . ? O3P O3P O . 0 . ? O4 O4 O . 0 . ? O4' O4' O . 0 . ? O5' O5' O . 0 . ? P P P . 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 'data analysis' 'multiplet simulation' 'coupling constant extraction' 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 AMX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_constant-time_J-modulated_1H,15N_HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'constant-time J-modulated 1H,15N HMQC' _Sample_label $singly_labeled save_ save_3D_heteronuclear_relayed_E.COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D heteronuclear relayed E.COSY' _Sample_label $doubly_labeled save_ save_3D_CO-coupled_(H)CANNH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CO-coupled (H)CANNH' _Sample_label $doubly_labeled save_ save_3D_Cb-coupled_(H)CANNH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cb-coupled (H)CANNH' _Sample_label $doubly_labeled save_ save_3D_HN-coupled_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN-coupled HNCACB' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_H(N)CA,CO-E.COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled H(N)CA,CO-E.COSY' _Sample_label $doubly_labeled save_ save_3D_CO-coupled_(H)NCAHA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CO-coupled (H)NCAHA' _Sample_label $doubly_labeled save_ save_3D_CO-coupled_H(N)CA,CO-E.COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CO-coupled H(N)CA,CO-E.COSY' _Sample_label $doubly_labeled save_ save_3D_Cb-coupled_H(N)CA,CO-E.COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cb-coupled H(N)CA,CO-E.COSY' _Sample_label $doubly_labeled save_ save_3D_CO-coupled_HNCACB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CO-coupled HNCACB' _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 temperature 300 . K pH 7.0 . pH pressure 1 . atm stop_ save_ ######################## # Coupling constants # ######################## save_3JHNHA _Saveframe_category coupling_constants _Details . loop_ _Experiment_label 'constant-time J-modulated 1H,15N HMQC' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JHNHA 2 LYS HN 2 LYS HA 9.58 . . 0.35 2 3JHNHA 3 ALA HN 3 ALA HA 9.83 . . 0.35 3 3JHNHA 4 LEU HN 4 LEU HA 8.95 . . 0.35 4 3JHNHA 5 ILE HN 5 ILE HA 9.60 . . 0.35 5 3JHNHA 6 VAL HN 6 VAL HA 9.81 . . 0.35 6 3JHNHA 7 TYR HN 7 TYR HA 9.52 . . 0.35 7 3JHNHA 8 GLY HN 8 GLY HA2 7.84 . . 0.35 8 3JHNHA 8 GLY HN 8 GLY HA3 1.58 . . 0.35 9 3JHNHA 9 SER HN 9 SER HA 8.42 . . 0.35 10 3JHNHA 10 THR HN 10 THR HA 8.29 . . 0.35 11 3JHNHA 11 THR HN 11 THR HA 9.61 . . 0.35 12 3JHNHA 12 GLY HN 12 GLY HA2 3.83 . . 0.35 13 3JHNHA 12 GLY HN 12 GLY HA3 7.94 . . 0.35 14 3JHNHA 13 ASN HN 13 ASN HA 4.44 . . 0.35 15 3JHNHA 14 THR HN 14 THR HA 3.89 . . 0.35 16 3JHNHA 15 GLU HN 15 GLU HA 5.34 . . 0.35 17 3JHNHA 16 TYR HN 16 TYR HA 3.48 . . 0.35 18 3JHNHA 18 ALA HN 18 ALA HA 4.27 . . 0.35 19 3JHNHA 19 GLU HN 19 GLU HA 4.17 . . 0.35 20 3JHNHA 20 THR HN 20 THR HA 4.94 . . 0.35 21 3JHNHA 21 ILE HN 21 ILE HA 5.39 . . 0.35 22 3JHNHA 22 ALA HN 22 ALA HA 3.39 . . 0.35 23 3JHNHA 23 ARG HN 23 ARG HA 4.53 . . 0.35 24 3JHNHA 24 GLU HN 24 GLU HA 4.96 . . 0.35 25 3JHNHA 25 LEU HN 25 LEU HA 5.23 . . 0.35 26 3JHNHA 26 ALA HN 26 ALA HA 3.67 . . 0.35 27 3JHNHA 27 ASP HN 27 ASP HA 4.53 . . 0.35 28 3JHNHA 28 ALA HN 28 ALA HA 7.91 . . 0.35 29 3JHNHA 29 GLY HN 29 GLY HA2 4.71 . . 0.35 30 3JHNHA 29 GLY HN 29 GLY HA3 7.27 . . 0.35 31 3JHNHA 30 TYR HN 30 TYR HA 6.97 . . 0.35 32 3JHNHA 31 GLU HN 31 GLU HA 8.77 . . 0.35 33 3JHNHA 32 VAL HN 32 VAL HA 9.29 . . 0.35 34 3JHNHA 33 ASP HN 33 ASP HA 9.49 . . 0.35 35 3JHNHA 34 SER HN 34 SER HA 9.45 . . 0.35 36 3JHNHA 35 ARG HN 35 ARG HA 9.03 . . 0.35 37 3JHNHA 36 ASP HN 36 ASP HA 6.72 . . 0.35 38 3JHNHA 37 ALA HN 37 ALA HA 3.27 . . 0.35 39 3JHNHA 38 ALA HN 38 ALA HA 4.50 . . 0.35 40 3JHNHA 39 SER HN 39 SER HA 8.99 . . 0.35 41 3JHNHA 40 VAL HN 40 VAL HA 8.87 . . 0.35 42 3JHNHA 41 GLU HN 41 GLU HA 8.73 . . 0.35 43 3JHNHA 42 ALA HN 42 ALA HA 3.59 . . 0.35 44 3JHNHA 43 GLY HN 43 GLY HA2 2.44 . . 0.35 45 3JHNHA 43 GLY HN 43 GLY HA3 5.76 . . 0.35 46 3JHNHA 44 GLY HN 44 GLY HA2 5.84 . . 0.35 47 3JHNHA 44 GLY HN 44 GLY HA3 5.48 . . 0.35 48 3JHNHA 45 LEU HN 45 LEU HA 2.60 . . 0.35 49 3JHNHA 46 PHE HN 46 PHE HA 6.73 . . 0.35 50 3JHNHA 47 GLU HN 47 GLU HA 3.80 . . 0.35 51 3JHNHA 48 GLY HN 48 GLY HA2 4.59 . . 0.35 52 3JHNHA 48 GLY HN 48 GLY HA3 6.54 . . 0.35 53 3JHNHA 49 PHE HN 49 PHE HA 8.67 . . 0.35 54 3JHNHA 50 ASP HN 50 ASP HA 6.67 . . 0.35 55 3JHNHA 51 LEU HN 51 LEU HA 6.80 . . 0.35 56 3JHNHA 52 VAL HN 52 VAL HA 9.00 . . 0.35 57 3JHNHA 53 LEU HN 53 LEU HA 9.91 . . 0.35 58 3JHNHA 54 LEU HN 54 LEU HA 9.12 . . 0.35 59 3JHNHA 55 GLY HN 55 GLY HA2 8.64 . . 0.35 60 3JHNHA 55 GLY HN 55 GLY HA3 2.99 . . 0.35 61 3JHNHA 56 CYS HN 56 CYS HA 6.75 . . 0.35 62 3JHNHA 57 SER HN 57 SER HA 7.52 . . 0.35 63 3JHNHA 58 THR HN 58 THR HA 9.84 . . 0.35 64 3JHNHA 59 TRP HN 59 TRP HA 9.64 . . 0.35 65 3JHNHA 60 GLY HN 60 GLY HA2 2.50 . . 0.35 66 3JHNHA 60 GLY HN 60 GLY HA3 6.58 . . 0.35 67 3JHNHA 61 ASP HN 61 ASP HA 7.42 . . 0.35 68 3JHNHA 62 ASP HN 62 ASP HA 6.96 . . 0.35 69 3JHNHA 63 SER HN 63 SER HA 6.55 . . 0.35 70 3JHNHA 64 ILE HN 64 ILE HA 6.80 . . 0.35 71 3JHNHA 65 GLU HN 65 GLU HA 9.79 . . 0.35 72 3JHNHA 66 LEU HN 66 LEU HA 5.60 . . 0.35 73 3JHNHA 67 GLN HN 67 GLN HA 3.01 . . 0.35 74 3JHNHA 68 ASP HN 68 ASP HA 2.33 . . 0.35 75 3JHNHA 69 ASP HN 69 ASP HA 5.74 . . 0.35 76 3JHNHA 70 PHE HN 70 PHE HA 6.76 . . 0.35 77 3JHNHA 71 ILE HN 71 ILE HA 2.49 . . 0.35 78 3JHNHA 73 LEU HN 73 LEU HA 6.29 . . 0.35 79 3JHNHA 74 PHE HN 74 PHE HA 4.17 . . 0.35 80 3JHNHA 75 ASP HN 75 ASP HA 3.74 . . 0.35 81 3JHNHA 76 SER HN 76 SER HA 9.59 . . 0.35 82 3JHNHA 77 LEU HN 77 LEU HA 1.21 . . 0.35 83 3JHNHA 78 GLU HN 78 GLU HA 3.33 . . 0.35 84 3JHNHA 79 GLU HN 79 GLU HA 7.05 . . 0.35 85 3JHNHA 80 THR HN 80 THR HA 5.64 . . 0.35 86 3JHNHA 81 GLY HN 81 GLY HA2 4.43 . . 0.35 87 3JHNHA 81 GLY HN 81 GLY HA3 7.01 . . 0.35 88 3JHNHA 82 ALA HN 82 ALA HA 5.98 . . 0.35 89 3JHNHA 83 GLN HN 83 GLN HA 3.26 . . 0.35 90 3JHNHA 84 GLY HN 84 GLY HA2 6.02 . . 0.35 91 3JHNHA 84 GLY HN 84 GLY HA3 5.14 . . 0.35 92 3JHNHA 85 ARG HN 85 ARG HA 6.87 . . 0.35 93 3JHNHA 86 LYS HN 86 LYS HA 6.86 . . 0.35 94 3JHNHA 87 VAL HN 87 VAL HA 9.70 . . 0.35 95 3JHNHA 88 ALA HN 88 ALA HA 6.23 . . 0.35 96 3JHNHA 89 CYS HN 89 CYS HA 9.73 . . 0.35 97 3JHNHA 90 PHE HN 90 PHE HA 8.35 . . 0.35 98 3JHNHA 91 GLY HN 91 GLY HA2 2.02 . . 0.35 99 3JHNHA 91 GLY HN 91 GLY HA3 4.78 . . 0.35 100 3JHNHA 92 CYS HN 92 CYS HA 9.60 . . 0.35 101 3JHNHA 93 GLY HN 93 GLY HA2 7.04 . . 0.35 102 3JHNHA 93 GLY HN 93 GLY HA3 1.26 . . 0.35 103 3JHNHA 94 ASP HN 94 ASP HA 8.01 . . 0.35 104 3JHNHA 95 SER HN 95 SER HA 4.75 . . 0.35 105 3JHNHA 96 SER HN 96 SER HA 7.03 . . 0.35 106 3JHNHA 97 TYR HN 97 TYR HA 8.90 . . 0.35 107 3JHNHA 98 GLU HN 98 GLU HA 4.51 . . 0.35 108 3JHNHA 99 TYR HN 99 TYR HA 8.00 . . 0.35 109 3JHNHA 100 PHE HN 100 PHE HA 3.00 . . 0.35 110 3JHNHA 101 CYS HN 101 CYS HA 7.06 . . 0.35 111 3JHNHA 102 GLY HN 102 GLY HA2 2.81 . . 0.35 112 3JHNHA 102 GLY HN 102 GLY HA3 6.05 . . 0.35 113 3JHNHA 103 ALA HN 103 ALA HA 5.59 . . 0.35 114 3JHNHA 104 VAL HN 104 VAL HA 4.42 . . 0.35 115 3JHNHA 105 ASP HN 105 ASP HA 3.86 . . 0.35 116 3JHNHA 106 ALA HN 106 ALA HA 2.88 . . 0.35 117 3JHNHA 107 ILE HN 107 ILE HA 6.20 . . 0.35 118 3JHNHA 108 GLU HN 108 GLU HA 3.28 . . 0.35 119 3JHNHA 109 GLU HN 109 GLU HA 3.63 . . 0.35 120 3JHNHA 110 LYS HN 110 LYS HA 5.20 . . 0.35 121 3JHNHA 112 LYS HN 112 LYS HA 4.06 . . 0.35 122 3JHNHA 113 ASN HN 113 ASN HA 4.50 . . 0.35 123 3JHNHA 114 LEU HN 114 LEU HA 7.82 . . 0.35 124 3JHNHA 115 GLY HN 115 GLY HA2 4.57 . . 0.35 125 3JHNHA 115 GLY HN 115 GLY HA3 6.65 . . 0.35 126 3JHNHA 116 ALA HN 116 ALA HA 6.05 . . 0.35 127 3JHNHA 117 GLU HN 117 GLU HA 7.25 . . 0.35 128 3JHNHA 118 ILE HN 118 ILE HA 6.44 . . 0.35 129 3JHNHA 119 VAL HN 119 VAL HA 5.71 . . 0.35 130 3JHNHA 120 GLN HN 120 GLN HA 6.30 . . 0.35 131 3JHNHA 121 ASP HN 121 ASP HA 4.60 . . 0.35 132 3JHNHA 122 GLY HN 122 GLY HA2 1.87 . . 0.35 133 3JHNHA 122 GLY HN 122 GLY HA3 5.12 . . 0.35 134 3JHNHA 123 LEU HN 123 LEU HA 7.81 . . 0.35 135 3JHNHA 124 ARG HN 124 ARG HA 9.10 . . 0.35 136 3JHNHA 125 ILE HN 125 ILE HA 8.80 . . 0.35 137 3JHNHA 126 ASP HN 126 ASP HA 9.04 . . 0.35 138 3JHNHA 127 GLY HN 127 GLY HA2 5.52 . . 0.35 139 3JHNHA 127 GLY HN 127 GLY HA3 5.73 . . 0.35 140 3JHNHA 128 ASP HN 128 ASP HA 3.70 . . 0.35 141 3JHNHA 130 ARG HN 130 ARG HA 5.84 . . 0.35 142 3JHNHA 131 ALA HN 131 ALA HA 8.04 . . 0.35 143 3JHNHA 132 ALA HN 132 ALA HA 9.35 . . 0.35 144 3JHNHA 133 ARG HN 133 ARG HA 1.04 . . 0.35 145 3JHNHA 134 ASP HN 134 ASP HA 4.18 . . 0.35 146 3JHNHA 135 ASP HN 135 ASP HA 6.00 . . 0.35 147 3JHNHA 136 ILE HN 136 ILE HA 5.40 . . 0.35 148 3JHNHA 137 VAL HN 137 VAL HA 4.34 . . 0.35 149 3JHNHA 138 GLY HN 138 GLY HA2 3.71 . . 0.35 150 3JHNHA 138 GLY HN 138 GLY HA3 5.89 . . 0.35 151 3JHNHA 139 TRP HN 139 TRP HA 4.96 . . 0.35 152 3JHNHA 140 ALA HN 140 ALA HA 4.24 . . 0.35 153 3JHNHA 141 HIS HN 141 HIS HA 4.60 . . 0.35 154 3JHNHA 142 ASP HN 142 ASP HA 5.69 . . 0.35 155 3JHNHA 143 VAL HN 143 VAL HA 4.58 . . 0.35 156 3JHNHA 144 ARG HN 144 ARG HA 6.19 . . 0.35 157 3JHNHA 145 GLY HN 145 GLY HA2 5.71 . . 0.35 158 3JHNHA 145 GLY HN 145 GLY HA3 4.93 . . 0.35 159 3JHNHA 146 ALA HN 146 ALA HA 7.35 . . 0.35 160 3JHNHA 147 ILE HN 147 ILE HA 8.95 . . 0.35 stop_ save_ save_3JHNCO _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D heteronuclear relayed E.COSY' '3D CO-coupled (H)CANNH' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JHNCO 2 LYS HN 2 LYS C 0.18 . . 0.35 2 3JHNCO 3 ALA HN 3 ALA C 0.97 . . 0.35 3 3JHNCO 4 LEU HN 4 LEU C 0.67 . . 0.35 4 3JHNCO 5 ILE HN 5 ILE C 1.15 . . 0.35 5 3JHNCO 6 VAL HN 6 VAL C 0.93 . . 0.35 6 3JHNCO 7 TYR HN 7 TYR C 0.91 . . 0.35 7 3JHNCO 9 SER HN 9 SER C 1.79 . . 0.35 8 3JHNCO 10 THR HN 10 THR C -0.59 . . 0.35 9 3JHNCO 11 THR HN 11 THR C 0.32 . . 0.35 10 3JHNCO 12 GLY HN 12 GLY C -0.10 . . 0.35 11 3JHNCO 13 ASN HN 13 ASN C 0.80 . . 0.35 12 3JHNCO 15 GLU HN 15 GLU C 0.32 . . 0.35 13 3JHNCO 16 TYR HN 16 TYR C 1.70 . . 0.35 14 3JHNCO 17 THR HN 17 THR C 1.63 . . 0.35 15 3JHNCO 18 ALA HN 18 ALA C 1.61 . . 0.35 16 3JHNCO 19 GLU HN 19 GLU C 1.66 . . 0.35 17 3JHNCO 20 THR HN 20 THR C 1.17 . . 0.35 18 3JHNCO 21 ILE HN 21 ILE C 1.31 . . 0.35 19 3JHNCO 22 ALA HN 22 ALA C 2.60 . . 0.35 20 3JHNCO 23 ARG HN 23 ARG C 1.55 . . 0.35 21 3JHNCO 25 LEU HN 25 LEU C 1.09 . . 0.35 22 3JHNCO 26 ALA HN 26 ALA C 1.30 . . 0.35 23 3JHNCO 27 ASP HN 27 ASP C 1.47 . . 0.35 24 3JHNCO 28 ALA HN 28 ALA C 0.28 . . 0.35 25 3JHNCO 29 GLY HN 29 GLY C 0.60 . . 0.35 26 3JHNCO 30 TYR HN 30 TYR C -0.15 . . 0.35 27 3JHNCO 31 GLU HN 31 GLU C 0.10 . . 0.35 28 3JHNCO 32 VAL HN 32 VAL C 0.31 . . 0.35 29 3JHNCO 33 ASP HN 33 ASP C 0.94 . . 0.35 30 3JHNCO 34 SER HN 34 SER C 0.58 . . 0.35 31 3JHNCO 35 ARG HN 35 ARG C 0.90 . . 0.35 32 3JHNCO 36 ASP HN 36 ASP C 0.21 . . 0.35 33 3JHNCO 37 ALA HN 37 ALA C 2.53 . . 0.35 34 3JHNCO 38 ALA HN 38 ALA C 1.53 . . 0.35 35 3JHNCO 39 SER HN 39 SER C 0.13 . . 0.35 36 3JHNCO 40 VAL HN 40 VAL C 0.30 . . 0.35 37 3JHNCO 41 GLU HN 41 GLU C 0.65 . . 0.35 38 3JHNCO 42 ALA HN 42 ALA C 1.63 . . 0.35 39 3JHNCO 43 GLY HN 43 GLY C 2.30 . . 0.35 40 3JHNCO 44 GLY HN 44 GLY C 0.80 . . 0.35 41 3JHNCO 45 LEU HN 45 LEU C 3.40 . . 0.35 42 3JHNCO 46 PHE HN 46 PHE C 0.00 . . 0.35 43 3JHNCO 47 GLU HN 47 GLU C 1.37 . . 0.35 44 3JHNCO 49 PHE HN 49 PHE C -0.17 . . 0.35 45 3JHNCO 50 ASP HN 50 ASP C -1.10 . . 0.35 46 3JHNCO 51 LEU HN 51 LEU C 1.60 . . 0.35 47 3JHNCO 52 VAL HN 52 VAL C 0.35 . . 0.35 48 3JHNCO 53 LEU HN 53 LEU C 0.60 . . 0.35 49 3JHNCO 56 CYS HN 56 CYS C 1.91 . . 0.35 50 3JHNCO 57 SER HN 57 SER C 0.10 . . 0.35 51 3JHNCO 58 THR HN 58 THR C 0.06 . . 0.35 52 3JHNCO 59 TRP HN 59 TRP C 1.56 . . 0.35 53 3JHNCO 60 GLY HN 60 GLY C -0.60 . . 0.35 54 3JHNCO 61 ASP HN 61 ASP C 1.66 . . 0.35 55 3JHNCO 62 ASP HN 62 ASP C 2.38 . . 0.35 56 3JHNCO 63 SER HN 63 SER C 2.66 . . 0.35 57 3JHNCO 64 ILE HN 64 ILE C 1.02 . . 0.35 58 3JHNCO 65 GLU HN 65 GLU C 2.07 . . 0.35 59 3JHNCO 66 LEU HN 66 LEU C 0.24 . . 0.35 60 3JHNCO 67 GLN HN 67 GLN C 1.67 . . 0.35 61 3JHNCO 69 ASP HN 69 ASP C 0.09 . . 0.35 62 3JHNCO 70 PHE HN 70 PHE C 0.07 . . 0.35 63 3JHNCO 71 ILE HN 71 ILE C 2.09 . . 0.35 64 3JHNCO 73 LEU HN 73 LEU C 0.52 . . 0.35 65 3JHNCO 74 PHE HN 74 PHE C 1.42 . . 0.35 66 3JHNCO 75 ASP HN 75 ASP C 1.48 . . 0.35 67 3JHNCO 76 SER HN 76 SER C 0.35 . . 0.35 68 3JHNCO 77 LEU HN 77 LEU C 3.24 . . 0.35 69 3JHNCO 78 GLU HN 78 GLU C 2.05 . . 0.35 70 3JHNCO 79 GLU HN 79 GLU C -0.30 . . 0.35 71 3JHNCO 80 THR HN 80 THR C 0.79 . . 0.35 72 3JHNCO 81 GLY HN 81 GLY C -0.10 . . 0.35 73 3JHNCO 82 ALA HN 82 ALA C 1.21 . . 0.35 74 3JHNCO 83 GLN HN 83 GLN C 1.20 . . 0.35 75 3JHNCO 84 GLY HN 84 GLY C 0.20 . . 0.35 76 3JHNCO 85 ARG HN 85 ARG C -0.12 . . 0.35 77 3JHNCO 86 LYS HN 86 LYS C 0.34 . . 0.35 78 3JHNCO 87 VAL HN 87 VAL C 0.89 . . 0.35 79 3JHNCO 88 ALA HN 88 ALA C 3.27 . . 0.35 80 3JHNCO 89 CYS HN 89 CYS C -0.07 . . 0.35 81 3JHNCO 90 PHE HN 90 PHE C 2.06 . . 0.35 82 3JHNCO 91 GLY HN 91 GLY C 2.70 . . 0.35 83 3JHNCO 92 CYS HN 92 CYS C 0.12 . . 0.35 84 3JHNCO 93 GLY HN 93 GLY C 2.20 . . 0.35 85 3JHNCO 94 ASP HN 94 ASP C 1.94 . . 0.35 86 3JHNCO 95 SER HN 95 SER C 1.05 . . 0.35 87 3JHNCO 96 SER HN 96 SER C 0.31 . . 0.35 88 3JHNCO 97 TYR HN 97 TYR C -0.06 . . 0.35 89 3JHNCO 98 GLU HN 98 GLU C 2.04 . . 0.35 90 3JHNCO 99 TYR HN 99 TYR C 1.28 . . 0.35 91 3JHNCO 100 PHE HN 100 PHE C 1.20 . . 0.35 92 3JHNCO 101 CYS HN 101 CYS C 3.07 . . 0.35 93 3JHNCO 102 GLY HN 102 GLY C 3.50 . . 0.35 94 3JHNCO 103 ALA HN 103 ALA C 0.67 . . 0.35 95 3JHNCO 104 VAL HN 104 VAL C 0.56 . . 0.35 96 3JHNCO 105 ASP HN 105 ASP C 1.94 . . 0.35 97 3JHNCO 106 ALA HN 106 ALA C 1.57 . . 0.35 98 3JHNCO 107 ILE HN 107 ILE C 0.93 . . 0.35 99 3JHNCO 108 GLU HN 108 GLU C 1.72 . . 0.35 100 3JHNCO 109 GLU HN 109 GLU C 1.88 . . 0.35 101 3JHNCO 110 LYS HN 110 LYS C 0.94 . . 0.35 102 3JHNCO 111 LEU HN 111 LEU C 1.43 . . 0.35 103 3JHNCO 112 LYS HN 112 LYS C 1.57 . . 0.35 104 3JHNCO 113 ASN HN 113 ASN C 1.30 . . 0.35 105 3JHNCO 114 LEU HN 114 LEU C 0.40 . . 0.35 106 3JHNCO 115 GLY HN 115 GLY C -0.10 . . 0.35 107 3JHNCO 116 ALA HN 116 ALA C 0.55 . . 0.35 108 3JHNCO 117 GLU HN 117 GLU C 0.18 . . 0.35 109 3JHNCO 118 ILE HN 118 ILE C 0.56 . . 0.35 110 3JHNCO 119 VAL HN 119 VAL C 1.09 . . 0.35 111 3JHNCO 120 GLN HN 120 GLN C 3.04 . . 0.35 112 3JHNCO 121 ASP HN 121 ASP C 1.93 . . 0.35 113 3JHNCO 122 GLY HN 122 GLY C 2.30 . . 0.35 114 3JHNCO 123 LEU HN 123 LEU C -0.24 . . 0.35 115 3JHNCO 124 ARG HN 124 ARG C 1.06 . . 0.35 116 3JHNCO 125 ILE HN 125 ILE C -0.58 . . 0.35 117 3JHNCO 126 ASP HN 126 ASP C 0.46 . . 0.35 118 3JHNCO 127 GLY HN 127 GLY C 1.10 . . 0.35 119 3JHNCO 128 ASP HN 128 ASP C 0.90 . . 0.35 120 3JHNCO 130 ARG HN 130 ARG C 1.20 . . 0.35 121 3JHNCO 131 ALA HN 131 ALA C 0.10 . . 0.35 122 3JHNCO 132 ALA HN 132 ALA C 0.63 . . 0.35 123 3JHNCO 133 ARG HN 133 ARG C 3.61 . . 0.35 124 3JHNCO 134 ASP HN 134 ASP C 1.14 . . 0.35 125 3JHNCO 135 ASP HN 135 ASP C 0.79 . . 0.35 126 3JHNCO 136 ILE HN 136 ILE C 1.05 . . 0.35 127 3JHNCO 137 VAL HN 137 VAL C 1.37 . . 0.35 128 3JHNCO 138 GLY HN 138 GLY C 1.70 . . 0.35 129 3JHNCO 139 TRP HN 139 TRP C 1.68 . . 0.35 130 3JHNCO 140 ALA HN 140 ALA C 1.57 . . 0.35 131 3JHNCO 141 HIS HN 141 HIS C 1.16 . . 0.35 132 3JHNCO 142 ASP HN 142 ASP C 1.22 . . 0.35 133 3JHNCO 143 VAL HN 143 VAL C 1.39 . . 0.35 134 3JHNCO 144 ARG HN 144 ARG C 1.74 . . 0.35 135 3JHNCO 145 GLY HN 145 GLY C 1.10 . . 0.35 136 3JHNCO 146 ALA HN 146 ALA C 0.49 . . 0.35 137 3JHNCO 147 ILE HN 147 ILE C 0.78 . . 0.35 stop_ save_ save_3JHNCB _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Cb-coupled (H)CANNH' '3D HN-coupled HNCACB' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JHNCB 2 LYS HN 2 LYS CB 0.85 . . 0.35 2 3JHNCB 3 ALA HN 3 ALA CB 0.53 . . 0.35 3 3JHNCB 4 LEU HN 4 LEU CB 1.05 . . 0.35 4 3JHNCB 5 ILE HN 5 ILE CB 0.33 . . 0.35 5 3JHNCB 6 VAL HN 6 VAL CB 0.85 . . 0.35 6 3JHNCB 7 TYR HN 7 TYR CB 0.14 . . 0.35 7 3JHNCB 9 SER HN 9 SER CB 0.18 . . 0.35 8 3JHNCB 10 THR HN 10 THR CB 1.83 . . 0.35 9 3JHNCB 11 THR HN 11 THR CB 0.89 . . 0.35 10 3JHNCB 13 ASN HN 13 ASN CB 2.40 . . 0.35 11 3JHNCB 15 GLU HN 15 GLU CB 2.24 . . 0.35 12 3JHNCB 16 TYR HN 16 TYR CB 2.45 . . 0.35 13 3JHNCB 18 ALA HN 18 ALA CB 2.89 . . 0.35 14 3JHNCB 19 GLU HN 19 GLU CB 2.38 . . 0.35 15 3JHNCB 20 THR HN 20 THR CB 2.58 . . 0.35 16 3JHNCB 21 ILE HN 21 ILE CB 2.48 . . 0.35 17 3JHNCB 22 ALA HN 22 ALA CB 2.87 . . 0.35 18 3JHNCB 23 ARG HN 23 ARG CB 2.47 . . 0.35 19 3JHNCB 24 GLU HN 24 GLU CB 2.16 . . 0.35 20 3JHNCB 25 LEU HN 25 LEU CB 2.16 . . 0.35 21 3JHNCB 26 ALA HN 26 ALA CB 2.67 . . 0.35 22 3JHNCB 27 ASP HN 27 ASP CB 2.30 . . 0.35 23 3JHNCB 28 ALA HN 28 ALA CB 1.87 . . 0.35 24 3JHNCB 30 TYR HN 30 TYR CB 2.10 . . 0.35 25 3JHNCB 31 GLU HN 31 GLU CB 1.35 . . 0.35 26 3JHNCB 32 VAL HN 32 VAL CB 1.07 . . 0.35 27 3JHNCB 33 ASP HN 33 ASP CB 0.78 . . 0.35 28 3JHNCB 34 SER HN 34 SER CB 0.81 . . 0.35 29 3JHNCB 35 ARG HN 35 ARG CB 0.28 . . 0.35 30 3JHNCB 36 ASP HN 36 ASP CB 2.46 . . 0.35 31 3JHNCB 37 ALA HN 37 ALA CB 2.78 . . 0.35 32 3JHNCB 38 ALA HN 38 ALA CB 2.71 . . 0.35 33 3JHNCB 39 SER HN 39 SER CB 1.51 . . 0.35 34 3JHNCB 40 VAL HN 40 VAL CB 1.32 . . 0.35 35 3JHNCB 41 GLU HN 41 GLU CB 0.85 . . 0.35 36 3JHNCB 42 ALA HN 42 ALA CB 2.64 . . 0.35 37 3JHNCB 45 LEU HN 45 LEU CB 2.35 . . 0.35 38 3JHNCB 46 PHE HN 46 PHE CB 1.49 . . 0.35 39 3JHNCB 47 GLU HN 47 GLU CB 2.36 . . 0.35 40 3JHNCB 49 PHE HN 49 PHE CB 1.30 . . 0.35 41 3JHNCB 50 ASP HN 50 ASP CB 1.61 . . 0.35 42 3JHNCB 51 LEU HN 51 LEU CB -0.28 . . 0.35 43 3JHNCB 52 VAL HN 52 VAL CB 0.77 . . 0.35 44 3JHNCB 53 LEU HN 53 LEU CB 0.93 . . 0.35 45 3JHNCB 54 LEU HN 54 LEU CB 0.60 . . 0.35 46 3JHNCB 56 CYS HN 56 CYS CB 0.04 . . 0.35 47 3JHNCB 57 SER HN 57 SER CB 2.35 . . 0.35 48 3JHNCB 59 TRP HN 59 TRP CB 0.31 . . 0.35 49 3JHNCB 61 ASP HN 61 ASP CB 2.07 . . 0.35 50 3JHNCB 63 SER HN 63 SER CB 0.15 . . 0.35 51 3JHNCB 64 ILE HN 64 ILE CB 1.96 . . 0.35 52 3JHNCB 65 GLU HN 65 GLU CB 0.17 . . 0.35 53 3JHNCB 66 LEU HN 66 LEU CB 2.02 . . 0.35 54 3JHNCB 67 GLN HN 67 GLN CB 2.75 . . 0.35 55 3JHNCB 68 ASP HN 68 ASP CB 2.28 . . 0.35 56 3JHNCB 69 ASP HN 69 ASP CB 2.08 . . 0.35 57 3JHNCB 70 PHE HN 70 PHE CB 1.99 . . 0.35 58 3JHNCB 71 ILE HN 71 ILE CB 2.46 . . 0.35 59 3JHNCB 73 LEU HN 73 LEU CB 2.31 . . 0.35 60 3JHNCB 74 PHE HN 74 PHE CB 2.85 . . 0.35 61 3JHNCB 75 ASP HN 75 ASP CB 2.48 . . 0.35 62 3JHNCB 76 SER HN 76 SER CB 1.44 . . 0.35 63 3JHNCB 77 LEU HN 77 LEU CB 2.15 . . 0.35 64 3JHNCB 78 GLU HN 78 GLU CB 2.47 . . 0.35 65 3JHNCB 79 GLU HN 79 GLU CB 1.55 . . 0.35 66 3JHNCB 80 THR HN 80 THR CB 2.37 . . 0.35 67 3JHNCB 82 ALA HN 82 ALA CB 2.70 . . 0.35 68 3JHNCB 83 GLN HN 83 GLN CB 2.36 . . 0.35 69 3JHNCB 85 ARG HN 85 ARG CB 2.07 . . 0.35 70 3JHNCB 86 LYS HN 86 LYS CB 2.03 . . 0.35 71 3JHNCB 87 VAL HN 87 VAL CB 0.40 . . 0.35 72 3JHNCB 88 ALA HN 88 ALA CB 0.06 . . 0.35 73 3JHNCB 89 CYS HN 89 CYS CB 0.88 . . 0.35 74 3JHNCB 90 PHE HN 90 PHE CB 0.11 . . 0.35 75 3JHNCB 92 CYS HN 92 CYS CB 1.55 . . 0.35 76 3JHNCB 94 ASP HN 94 ASP CB 0.17 . . 0.35 77 3JHNCB 95 SER HN 95 SER CB 2.86 . . 0.35 78 3JHNCB 96 SER HN 96 SER CB 2.10 . . 0.35 79 3JHNCB 97 TYR HN 97 TYR CB 2.16 . . 0.35 80 3JHNCB 98 GLU HN 98 GLU CB 2.39 . . 0.35 81 3JHNCB 99 TYR HN 99 TYR CB 1.45 . . 0.35 82 3JHNCB 100 PHE HN 100 PHE CB 3.01 . . 0.35 83 3JHNCB 101 CYS HN 101 CYS CB 0.71 . . 0.35 84 3JHNCB 103 ALA HN 103 ALA CB 2.43 . . 0.35 85 3JHNCB 104 VAL HN 104 VAL CB 2.19 . . 0.35 86 3JHNCB 105 ASP HN 105 ASP CB 2.15 . . 0.35 87 3JHNCB 106 ALA HN 106 ALA CB 2.83 . . 0.35 88 3JHNCB 107 ILE HN 107 ILE CB 2.61 . . 0.35 89 3JHNCB 108 GLU HN 108 GLU CB 2.46 . . 0.35 90 3JHNCB 109 GLU HN 109 GLU CB 2.39 . . 0.35 91 3JHNCB 110 LYS HN 110 LYS CB 2.23 . . 0.35 92 3JHNCB 111 LEU HN 111 LEU CB 2.46 . . 0.35 93 3JHNCB 112 LYS HN 112 LYS CB 2.28 . . 0.35 94 3JHNCB 113 ASN HN 113 ASN CB 2.18 . . 0.35 95 3JHNCB 114 LEU HN 114 LEU CB 1.70 . . 0.35 96 3JHNCB 116 ALA HN 116 ALA CB 2.30 . . 0.35 97 3JHNCB 117 GLU HN 117 GLU CB 0.96 . . 0.35 98 3JHNCB 118 ILE HN 118 ILE CB 1.42 . . 0.35 99 3JHNCB 119 VAL HN 119 VAL CB 2.20 . . 0.35 100 3JHNCB 120 GLN HN 120 GLN CB 0.27 . . 0.35 101 3JHNCB 121 ASP HN 121 ASP CB 2.30 . . 0.35 102 3JHNCB 123 LEU HN 123 LEU CB 1.87 . . 0.35 103 3JHNCB 124 ARG HN 124 ARG CB 1.35 . . 0.35 104 3JHNCB 125 ILE HN 125 ILE CB 1.11 . . 0.35 105 3JHNCB 126 ASP HN 126 ASP CB 0.97 . . 0.35 106 3JHNCB 128 ASP HN 128 ASP CB 2.43 . . 0.35 107 3JHNCB 130 ARG HN 130 ARG CB 1.79 . . 0.35 108 3JHNCB 131 ALA HN 131 ALA CB 2.12 . . 0.35 109 3JHNCB 132 ALA HN 132 ALA CB 1.02 . . 0.35 110 3JHNCB 133 ARG HN 133 ARG CB 2.21 . . 0.35 111 3JHNCB 134 ASP HN 134 ASP CB 2.21 . . 0.35 112 3JHNCB 135 ASP HN 135 ASP CB 2.13 . . 0.35 113 3JHNCB 136 ILE HN 136 ILE CB 2.37 . . 0.35 114 3JHNCB 137 VAL HN 137 VAL CB 2.31 . . 0.35 115 3JHNCB 139 TRP HN 139 TRP CB 2.82 . . 0.35 116 3JHNCB 140 ALA HN 140 ALA CB 2.72 . . 0.35 117 3JHNCB 141 HIS HN 141 HIS CB 2.52 . . 0.35 118 3JHNCB 142 ASP HN 142 ASP CB 2.28 . . 0.35 119 3JHNCB 143 VAL HN 143 VAL CB 2.31 . . 0.35 120 3JHNCB 144 ARG HN 144 ARG CB 2.36 . . 0.35 121 3JHNCB 146 ALA HN 146 ALA CB 2.14 . . 0.35 122 3JHNCB 147 ILE HN 147 ILE CB 1.20 . . 0.35 stop_ save_ save_3JCOHA _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Ha-coupled H(N)CA,CO-E.COSY' '3D CO-coupled (H)NCAHA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JCOHA 1 PRO C 2 LYS HA 3.10 . . 0.35 2 3JCOHA 2 LYS C 3 ALA HA 2.81 . . 0.35 3 3JCOHA 3 ALA C 4 LEU HA 2.56 . . 0.35 4 3JCOHA 4 LEU C 5 ILE HA 3.38 . . 0.35 5 3JCOHA 5 ILE C 6 VAL HA 2.89 . . 0.35 6 3JCOHA 6 VAL C 7 TYR HA 3.44 . . 0.35 7 3JCOHA 8 GLY C 9 SER HA 2.83 . . 0.35 8 3JCOHA 9 SER C 10 THR HA 2.79 . . 0.35 9 3JCOHA 10 THR C 11 THR HA 3.00 . . 0.35 10 3JCOHA 12 GLY C 13 ASN HA 1.90 . . 0.35 11 3JCOHA 13 ASN C 14 THR HA 1.71 . . 0.35 12 3JCOHA 14 THR C 15 GLU HA 0.76 . . 0.35 13 3JCOHA 15 GLU C 16 TYR HA 0.90 . . 0.35 14 3JCOHA 16 TYR C 17 THR HA 0.86 . . 0.35 15 3JCOHA 17 THR C 18 ALA HA 0.68 . . 0.35 16 3JCOHA 18 ALA C 19 GLU HA 1.30 . . 0.35 17 3JCOHA 19 GLU C 20 THR HA 1.45 . . 0.35 18 3JCOHA 20 THR C 21 ILE HA 0.24 . . 0.35 19 3JCOHA 21 ILE C 22 ALA HA 1.53 . . 0.35 20 3JCOHA 22 ALA C 23 ARG HA 1.40 . . 0.35 21 3JCOHA 23 ARG C 24 GLU HA 1.50 . . 0.35 22 3JCOHA 24 GLU C 25 LEU HA 2.00 . . 0.35 23 3JCOHA 25 LEU C 26 ALA HA 1.76 . . 0.35 24 3JCOHA 26 ALA C 27 ASP HA 1.83 . . 0.35 25 3JCOHA 27 ASP C 28 ALA HA 2.48 . . 0.35 26 3JCOHA 28 ALA C 29 GLY HA2 4.36 . . 0.35 27 3JCOHA 28 ALA C 29 GLY HA3 2.42 . . 0.35 28 3JCOHA 29 GLY C 30 TYR HA 1.31 . . 0.35 29 3JCOHA 30 TYR C 31 GLU HA 2.55 . . 0.35 30 3JCOHA 31 GLU C 32 VAL HA 2.87 . . 0.35 31 3JCOHA 32 VAL C 33 ASP HA 2.82 . . 0.35 32 3JCOHA 33 ASP C 34 SER HA 2.87 . . 0.35 33 3JCOHA 34 SER C 35 ARG HA 3.28 . . 0.35 34 3JCOHA 35 ARG C 36 ASP HA 1.66 . . 0.35 35 3JCOHA 36 ASP C 37 ALA HA 1.12 . . 0.35 36 3JCOHA 37 ALA C 38 ALA HA 0.61 . . 0.35 37 3JCOHA 38 ALA C 39 SER HA 2.83 . . 0.35 38 3JCOHA 39 SER C 40 VAL HA 2.82 . . 0.35 39 3JCOHA 40 VAL C 41 GLU HA 2.59 . . 0.35 40 3JCOHA 41 GLU C 42 ALA HA 1.73 . . 0.35 41 3JCOHA 42 ALA C 43 GLY HA2 0.28 . . 0.35 42 3JCOHA 42 ALA C 43 GLY HA3 6.27 . . 0.35 43 3JCOHA 44 GLY C 45 LEU HA 1.29 . . 0.35 44 3JCOHA 45 LEU C 46 PHE HA 2.16 . . 0.35 45 3JCOHA 46 PHE C 47 GLU HA 1.40 . . 0.35 46 3JCOHA 48 GLY C 49 PHE HA 2.62 . . 0.35 47 3JCOHA 49 PHE C 50 ASP HA 2.23 . . 0.35 48 3JCOHA 50 ASP C 51 LEU HA 2.13 . . 0.35 49 3JCOHA 51 LEU C 52 VAL HA 3.66 . . 0.35 50 3JCOHA 52 VAL C 53 LEU HA 3.20 . . 0.35 51 3JCOHA 53 LEU C 54 LEU HA 2.67 . . 0.35 52 3JCOHA 55 GLY C 56 CYS HA 1.93 . . 0.35 53 3JCOHA 56 CYS C 57 SER HA 2.31 . . 0.35 54 3JCOHA 57 SER C 58 THR HA 2.08 . . 0.35 55 3JCOHA 58 THR C 59 TRP HA 3.58 . . 0.35 56 3JCOHA 60 GLY C 61 ASP HA 5.11 . . 0.35 57 3JCOHA 62 ASP C 63 SER HA 2.49 . . 0.35 58 3JCOHA 63 SER C 64 ILE HA 2.54 . . 0.35 59 3JCOHA 64 ILE C 65 GLU HA 3.28 . . 0.35 60 3JCOHA 65 GLU C 66 LEU HA 0.98 . . 0.35 61 3JCOHA 66 LEU C 67 GLN HA 0.87 . . 0.35 62 3JCOHA 67 GLN C 68 ASP HA 0.93 . . 0.35 63 3JCOHA 68 ASP C 69 ASP HA 1.55 . . 0.35 64 3JCOHA 69 ASP C 70 PHE HA 2.62 . . 0.35 65 3JCOHA 70 PHE C 71 ILE HA 0.69 . . 0.35 66 3JCOHA 72 PRO C 73 LEU HA 0.99 . . 0.35 67 3JCOHA 73 LEU C 74 PHE HA 0.48 . . 0.35 68 3JCOHA 74 PHE C 75 ASP HA 1.38 . . 0.35 69 3JCOHA 76 SER C 77 LEU HA 1.54 . . 0.35 70 3JCOHA 77 LEU C 78 GLU HA 1.24 . . 0.35 71 3JCOHA 78 GLU C 79 GLU HA 2.61 . . 0.35 72 3JCOHA 79 GLU C 80 THR HA 2.38 . . 0.35 73 3JCOHA 80 THR C 81 GLY HA2 5.22 . . 0.35 74 3JCOHA 80 THR C 81 GLY HA3 1.41 . . 0.35 75 3JCOHA 81 GLY C 82 ALA HA 2.51 . . 0.35 76 3JCOHA 82 ALA C 83 GLN HA 1.00 . . 0.35 77 3JCOHA 83 GLN C 84 GLY HA2 7.37 . . 0.35 78 3JCOHA 83 GLN C 84 GLY HA3 1.47 . . 0.35 79 3JCOHA 84 GLY C 85 ARG HA 2.20 . . 0.35 80 3JCOHA 85 ARG C 86 LYS HA 2.21 . . 0.35 81 3JCOHA 86 LYS C 87 VAL HA 2.96 . . 0.35 82 3JCOHA 87 VAL C 88 ALA HA 2.36 . . 0.35 83 3JCOHA 88 ALA C 89 CYS HA 3.30 . . 0.35 84 3JCOHA 89 CYS C 90 PHE HA 2.50 . . 0.35 85 3JCOHA 91 GLY C 92 CYS HA 3.32 . . 0.35 86 3JCOHA 93 GLY C 94 ASP HA 2.63 . . 0.35 87 3JCOHA 94 ASP C 95 SER HA 2.31 . . 0.35 88 3JCOHA 96 SER C 97 TYR HA 2.01 . . 0.35 89 3JCOHA 97 TYR C 98 GLU HA 1.77 . . 0.35 90 3JCOHA 98 GLU C 99 TYR HA 2.92 . . 0.35 91 3JCOHA 99 TYR C 100 PHE HA 1.51 . . 0.35 92 3JCOHA 100 PHE C 101 CYS HA 6.93 . . 0.35 93 3JCOHA 101 CYS C 102 GLY HA2 2.59 . . 0.35 94 3JCOHA 101 CYS C 102 GLY HA3 3.99 . . 0.35 95 3JCOHA 102 GLY C 103 ALA HA 0.75 . . 0.35 96 3JCOHA 103 ALA C 104 VAL HA 0.88 . . 0.35 97 3JCOHA 104 VAL C 105 ASP HA 0.88 . . 0.35 98 3JCOHA 105 ASP C 106 ALA HA 1.01 . . 0.35 99 3JCOHA 106 ALA C 107 ILE HA 1.46 . . 0.35 100 3JCOHA 107 ILE C 108 GLU HA 1.10 . . 0.35 101 3JCOHA 108 GLU C 109 GLU HA 1.01 . . 0.35 102 3JCOHA 110 LYS C 111 LEU HA 0.68 . . 0.35 103 3JCOHA 111 LEU C 112 LYS HA 1.33 . . 0.35 104 3JCOHA 112 LYS C 113 ASN HA 1.67 . . 0.35 105 3JCOHA 113 ASN C 114 LEU HA 2.39 . . 0.35 106 3JCOHA 114 LEU C 115 GLY HA2 5.08 . . 0.35 107 3JCOHA 114 LEU C 115 GLY HA3 3.32 . . 0.35 108 3JCOHA 115 GLY C 116 ALA HA 1.48 . . 0.35 109 3JCOHA 116 ALA C 117 GLU HA 2.93 . . 0.35 110 3JCOHA 117 GLU C 118 ILE HA 1.97 . . 0.35 111 3JCOHA 118 ILE C 119 VAL HA 2.49 . . 0.35 112 3JCOHA 119 VAL C 120 GLN HA 2.14 . . 0.35 113 3JCOHA 120 GLN C 121 ASP HA 0.69 . . 0.35 114 3JCOHA 122 GLY C 123 LEU HA 2.83 . . 0.35 115 3JCOHA 124 ARG C 125 ILE HA 2.64 . . 0.35 116 3JCOHA 125 ILE C 126 ASP HA 2.56 . . 0.35 117 3JCOHA 126 ASP C 127 GLY HA2 4.83 . . 0.35 118 3JCOHA 126 ASP C 127 GLY HA3 2.04 . . 0.35 119 3JCOHA 127 GLY C 128 ASP HA 2.05 . . 0.35 120 3JCOHA 129 PRO C 130 ARG HA 0.83 . . 0.35 121 3JCOHA 130 ARG C 131 ALA HA 1.93 . . 0.35 122 3JCOHA 131 ALA C 132 ALA HA 2.99 . . 0.35 123 3JCOHA 132 ALA C 133 ARG HA 1.29 . . 0.35 124 3JCOHA 133 ARG C 134 ASP HA 1.30 . . 0.35 125 3JCOHA 135 ASP C 136 ILE HA 1.34 . . 0.35 126 3JCOHA 136 ILE C 137 VAL HA 0.70 . . 0.35 127 3JCOHA 137 VAL C 138 GLY HA2 1.45 . . 0.35 128 3JCOHA 137 VAL C 138 GLY HA3 6.67 . . 0.35 129 3JCOHA 138 GLY C 139 TRP HA 0.97 . . 0.35 130 3JCOHA 139 TRP C 140 ALA HA 1.84 . . 0.35 131 3JCOHA 140 ALA C 141 HIS HA 1.41 . . 0.35 132 3JCOHA 141 HIS C 142 ASP HA 0.27 . . 0.35 133 3JCOHA 142 ASP C 143 VAL HA 1.34 . . 0.35 134 3JCOHA 143 VAL C 144 ARG HA 1.45 . . 0.35 135 3JCOHA 144 ARG C 145 GLY HA2 1.76 . . 0.35 136 3JCOHA 144 ARG C 145 GLY HA3 5.20 . . 0.35 137 3JCOHA 145 GLY C 146 ALA HA 2.41 . . 0.35 138 3JCOHA 146 ALA C 147 ILE HA 2.64 . . 0.35 stop_ save_ save_3JCOCO _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D CO-coupled H(N)CA,CO-E.COSY' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JCOCO 1 PRO C 2 LYS C 0.74 . . 0.35 2 3JCOCO 2 LYS C 3 ALA C 1.41 . . 0.35 3 3JCOCO 3 ALA C 4 LEU C 1.78 . . 0.35 4 3JCOCO 4 LEU C 5 ILE C 2.11 . . 0.35 5 3JCOCO 6 VAL C 7 TYR C 1.55 . . 0.35 6 3JCOCO 8 GLY C 9 SER C 2.04 . . 0.35 7 3JCOCO 10 THR C 11 THR C 0.64 . . 0.35 8 3JCOCO 11 THR C 12 GLY C 0.04 . . 0.35 9 3JCOCO 14 THR C 15 GLU C 0.05 . . 0.35 10 3JCOCO 15 GLU C 16 TYR C 0.25 . . 0.35 11 3JCOCO 16 TYR C 17 THR C 0.73 . . 0.35 12 3JCOCO 17 THR C 18 ALA C 0.64 . . 0.35 13 3JCOCO 18 ALA C 19 GLU C 0.53 . . 0.35 14 3JCOCO 19 GLU C 20 THR C 0.56 . . 0.35 15 3JCOCO 20 THR C 21 ILE C 0.02 . . 0.35 16 3JCOCO 21 ILE C 22 ALA C 0.82 . . 0.35 17 3JCOCO 22 ALA C 23 ARG C 0.55 . . 0.35 18 3JCOCO 24 GLU C 25 LEU C 0.50 . . 0.35 19 3JCOCO 25 LEU C 26 ALA C 0.77 . . 0.35 20 3JCOCO 26 ALA C 27 ASP C 0.17 . . 0.35 21 3JCOCO 27 ASP C 28 ALA C 0.95 . . 0.35 22 3JCOCO 28 ALA C 29 GLY C 0.42 . . 0.35 23 3JCOCO 29 GLY C 30 TYR C 0.77 . . 0.35 24 3JCOCO 30 TYR C 31 GLU C 0.83 . . 0.35 25 3JCOCO 31 GLU C 32 VAL C 1.67 . . 0.35 26 3JCOCO 32 VAL C 33 ASP C 1.51 . . 0.35 27 3JCOCO 33 ASP C 34 SER C 1.33 . . 0.35 28 3JCOCO 34 SER C 35 ARG C 2.40 . . 0.35 29 3JCOCO 35 ARG C 36 ASP C -0.19 . . 0.35 30 3JCOCO 36 ASP C 37 ALA C -0.11 . . 0.35 31 3JCOCO 38 ALA C 39 SER C 1.13 . . 0.35 32 3JCOCO 39 SER C 40 VAL C 0.74 . . 0.35 33 3JCOCO 40 VAL C 41 GLU C 1.24 . . 0.35 34 3JCOCO 41 GLU C 42 ALA C 0.43 . . 0.35 35 3JCOCO 42 ALA C 43 GLY C -0.17 . . 0.35 36 3JCOCO 43 GLY C 44 GLY C 0.35 . . 0.35 37 3JCOCO 44 GLY C 45 LEU C 0.06 . . 0.35 38 3JCOCO 45 LEU C 46 PHE C -0.36 . . 0.35 39 3JCOCO 46 PHE C 47 GLU C 0.25 . . 0.35 40 3JCOCO 47 GLU C 48 GLY C 0.48 . . 0.35 41 3JCOCO 48 GLY C 49 PHE C 0.43 . . 0.35 42 3JCOCO 49 PHE C 50 ASP C 0.05 . . 0.35 43 3JCOCO 50 ASP C 51 LEU C 2.24 . . 0.35 44 3JCOCO 51 LEU C 52 VAL C 1.78 . . 0.35 45 3JCOCO 52 VAL C 53 LEU C 1.34 . . 0.35 46 3JCOCO 56 CYS C 57 SER C 0.31 . . 0.35 47 3JCOCO 57 SER C 58 THR C 0.70 . . 0.35 48 3JCOCO 58 THR C 59 TRP C 2.34 . . 0.35 49 3JCOCO 60 GLY C 61 ASP C -0.02 . . 0.35 50 3JCOCO 62 ASP C 63 SER C 2.32 . . 0.35 51 3JCOCO 63 SER C 64 ILE C 0.58 . . 0.35 52 3JCOCO 64 ILE C 65 GLU C 1.58 . . 0.35 53 3JCOCO 66 LEU C 67 GLN C 0.71 . . 0.35 54 3JCOCO 68 ASP C 69 ASP C 0.25 . . 0.35 55 3JCOCO 69 ASP C 70 PHE C 1.02 . . 0.35 56 3JCOCO 70 PHE C 71 ILE C 0.30 . . 0.35 57 3JCOCO 72 PRO C 73 LEU C 0.73 . . 0.35 58 3JCOCO 73 LEU C 74 PHE C 0.67 . . 0.35 59 3JCOCO 74 PHE C 75 ASP C 0.40 . . 0.35 60 3JCOCO 77 LEU C 78 GLU C 0.07 . . 0.35 61 3JCOCO 78 GLU C 79 GLU C 0.42 . . 0.35 62 3JCOCO 79 GLU C 80 THR C 0.27 . . 0.35 63 3JCOCO 80 THR C 81 GLY C 0.55 . . 0.35 64 3JCOCO 81 GLY C 82 ALA C 0.30 . . 0.35 65 3JCOCO 82 ALA C 83 GLN C -0.02 . . 0.35 66 3JCOCO 83 GLN C 84 GLY C 0.26 . . 0.35 67 3JCOCO 84 GLY C 85 ARG C 0.75 . . 0.35 68 3JCOCO 85 ARG C 86 LYS C -0.02 . . 0.35 69 3JCOCO 86 LYS C 87 VAL C 2.02 . . 0.35 70 3JCOCO 87 VAL C 88 ALA C 2.74 . . 0.35 71 3JCOCO 88 ALA C 89 CYS C 1.69 . . 0.35 72 3JCOCO 89 CYS C 90 PHE C 2.21 . . 0.35 73 3JCOCO 90 PHE C 91 GLY C 3.03 . . 0.35 74 3JCOCO 92 CYS C 93 GLY C 2.83 . . 0.35 75 3JCOCO 93 GLY C 94 ASP C 2.67 . . 0.35 76 3JCOCO 94 ASP C 95 SER C -0.21 . . 0.35 77 3JCOCO 96 SER C 97 TYR C 0.73 . . 0.35 78 3JCOCO 98 GLU C 99 TYR C 0.38 . . 0.35 79 3JCOCO 99 TYR C 100 PHE C 0.62 . . 0.35 80 3JCOCO 101 CYS C 102 GLY C 0.50 . . 0.35 81 3JCOCO 103 ALA C 104 VAL C 0.47 . . 0.35 82 3JCOCO 104 VAL C 105 ASP C 0.29 . . 0.35 83 3JCOCO 105 ASP C 106 ALA C 0.40 . . 0.35 84 3JCOCO 106 ALA C 107 ILE C 0.75 . . 0.35 85 3JCOCO 107 ILE C 108 GLU C 0.40 . . 0.35 86 3JCOCO 108 GLU C 109 GLU C 0.47 . . 0.35 87 3JCOCO 109 GLU C 110 LYS C -0.12 . . 0.35 88 3JCOCO 110 LYS C 111 LEU C 1.01 . . 0.35 89 3JCOCO 111 LEU C 112 LYS C 0.20 . . 0.35 90 3JCOCO 112 LYS C 113 ASN C -0.05 . . 0.35 91 3JCOCO 113 ASN C 114 LEU C 0.07 . . 0.35 92 3JCOCO 114 LEU C 115 GLY C -0.12 . . 0.35 93 3JCOCO 115 GLY C 116 ALA C 0.37 . . 0.35 94 3JCOCO 116 ALA C 117 GLU C 0.30 . . 0.35 95 3JCOCO 117 GLU C 118 ILE C 0.40 . . 0.35 96 3JCOCO 118 ILE C 119 VAL C 0.28 . . 0.35 97 3JCOCO 119 VAL C 120 GLN C 2.76 . . 0.35 98 3JCOCO 120 GLN C 121 ASP C 0.44 . . 0.35 99 3JCOCO 122 GLY C 123 LEU C 0.20 . . 0.35 100 3JCOCO 124 ARG C 125 ILE C 1.14 . . 0.35 101 3JCOCO 125 ILE C 126 ASP C 0.69 . . 0.35 102 3JCOCO 126 ASP C 127 GLY C 0.52 . . 0.35 103 3JCOCO 127 GLY C 128 ASP C 0.47 . . 0.35 104 3JCOCO 129 PRO C 130 ARG C 0.81 . . 0.35 105 3JCOCO 130 ARG C 131 ALA C 0.69 . . 0.35 106 3JCOCO 131 ALA C 132 ALA C 1.27 . . 0.35 107 3JCOCO 132 ALA C 133 ARG C 0.49 . . 0.35 108 3JCOCO 133 ARG C 134 ASP C 0.69 . . 0.35 109 3JCOCO 134 ASP C 135 ASP C 0.53 . . 0.35 110 3JCOCO 135 ASP C 136 ILE C -0.31 . . 0.35 111 3JCOCO 136 ILE C 137 VAL C 0.38 . . 0.35 112 3JCOCO 137 VAL C 138 GLY C -0.10 . . 0.35 113 3JCOCO 138 GLY C 139 TRP C 0.87 . . 0.35 114 3JCOCO 139 TRP C 140 ALA C 0.36 . . 0.35 115 3JCOCO 140 ALA C 141 HIS C 0.39 . . 0.35 116 3JCOCO 141 HIS C 142 ASP C -0.06 . . 0.35 117 3JCOCO 142 ASP C 143 VAL C 0.01 . . 0.35 118 3JCOCO 143 VAL C 144 ARG C 0.02 . . 0.35 119 3JCOCO 144 ARG C 145 GLY C 0.68 . . 0.35 120 3JCOCO 145 GLY C 146 ALA C 0.73 . . 0.35 121 3JCOCO 146 ALA C 147 ILE C 0.92 . . 0.35 stop_ save_ save_3JCOCB _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Cb-coupled H(N)CA,CO-E.COSY' '3D CO-coupled HNCACB' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _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 3JCOCB 1 PRO C 2 LYS CB 1.41 . . 0.35 2 3JCOCB 2 LYS C 3 ALA CB 1.51 . . 0.35 3 3JCOCB 3 ALA C 4 LEU CB 1.63 . . 0.35 4 3JCOCB 4 LEU C 5 ILE CB 1.07 . . 0.35 5 3JCOCB 5 ILE C 6 VAL CB 1.38 . . 0.35 6 3JCOCB 6 VAL C 7 TYR CB 0.87 . . 0.35 7 3JCOCB 8 GLY C 9 SER CB 0.36 . . 0.35 8 3JCOCB 9 SER C 10 THR CB 2.21 . . 0.35 9 3JCOCB 10 THR C 11 THR CB 2.04 . . 0.35 10 3JCOCB 12 GLY C 13 ASN CB 3.63 . . 0.35 11 3JCOCB 13 ASN C 14 THR CB 2.72 . . 0.35 12 3JCOCB 14 THR C 15 GLU CB 2.53 . . 0.35 13 3JCOCB 15 GLU C 16 TYR CB 3.44 . . 0.35 14 3JCOCB 17 THR C 18 ALA CB 3.74 . . 0.35 15 3JCOCB 18 ALA C 19 GLU CB 3.13 . . 0.35 16 3JCOCB 19 GLU C 20 THR CB 3.43 . . 0.35 17 3JCOCB 20 THR C 21 ILE CB 3.62 . . 0.35 18 3JCOCB 21 ILE C 22 ALA CB 3.97 . . 0.35 19 3JCOCB 22 ALA C 23 ARG CB 3.43 . . 0.35 20 3JCOCB 24 GLU C 25 LEU CB 3.08 . . 0.35 21 3JCOCB 25 LEU C 26 ALA CB 3.29 . . 0.35 22 3JCOCB 26 ALA C 27 ASP CB 2.92 . . 0.35 23 3JCOCB 27 ASP C 28 ALA CB 2.30 . . 0.35 24 3JCOCB 29 GLY C 30 TYR CB 2.94 . . 0.35 25 3JCOCB 30 TYR C 31 GLU CB 3.13 . . 0.35 26 3JCOCB 31 GLU C 32 VAL CB 1.40 . . 0.35 27 3JCOCB 32 VAL C 33 ASP CB 1.69 . . 0.35 28 3JCOCB 33 ASP C 34 SER CB 1.83 . . 0.35 29 3JCOCB 34 SER C 35 ARG CB 0.73 . . 0.35 30 3JCOCB 35 ARG C 36 ASP CB 3.12 . . 0.35 31 3JCOCB 36 ASP C 37 ALA CB 3.82 . . 0.35 32 3JCOCB 37 ALA C 38 ALA CB 4.06 . . 0.35 33 3JCOCB 38 ALA C 39 SER CB 1.74 . . 0.35 34 3JCOCB 39 SER C 40 VAL CB 1.71 . . 0.35 35 3JCOCB 40 VAL C 41 GLU CB 1.65 . . 0.35 36 3JCOCB 41 GLU C 42 ALA CB 3.75 . . 0.35 37 3JCOCB 44 GLY C 45 LEU CB 3.14 . . 0.35 38 3JCOCB 45 LEU C 46 PHE CB 2.64 . . 0.35 39 3JCOCB 46 PHE C 47 GLU CB 3.04 . . 0.35 40 3JCOCB 48 GLY C 49 PHE CB 1.69 . . 0.35 41 3JCOCB 49 PHE C 50 ASP CB 2.43 . . 0.35 42 3JCOCB 50 ASP C 51 LEU CB 0.36 . . 0.35 43 3JCOCB 51 LEU C 52 VAL CB 1.34 . . 0.35 44 3JCOCB 52 VAL C 53 LEU CB 1.30 . . 0.35 45 3JCOCB 53 LEU C 54 LEU CB 1.68 . . 0.35 46 3JCOCB 55 GLY C 56 CYS CB 0.13 . . 0.35 47 3JCOCB 56 CYS C 57 SER CB 3.11 . . 0.35 48 3JCOCB 57 SER C 58 THR CB 1.71 . . 0.35 49 3JCOCB 58 THR C 59 TRP CB 1.18 . . 0.35 50 3JCOCB 60 GLY C 61 ASP CB 1.54 . . 0.35 51 3JCOCB 62 ASP C 63 SER CB 0.65 . . 0.35 52 3JCOCB 63 SER C 64 ILE CB 2.41 . . 0.35 53 3JCOCB 64 ILE C 65 GLU CB 1.38 . . 0.35 54 3JCOCB 65 GLU C 66 LEU CB 3.51 . . 0.35 55 3JCOCB 66 LEU C 67 GLN CB 3.50 . . 0.35 56 3JCOCB 67 GLN C 68 ASP CB 3.33 . . 0.35 57 3JCOCB 68 ASP C 69 ASP CB 3.66 . . 0.35 58 3JCOCB 69 ASP C 70 PHE CB 3.19 . . 0.35 59 3JCOCB 70 PHE C 71 ILE CB 3.12 . . 0.35 60 3JCOCB 72 PRO C 73 LEU CB 3.21 . . 0.35 61 3JCOCB 73 LEU C 74 PHE CB 3.50 . . 0.35 62 3JCOCB 74 PHE C 75 ASP CB 3.24 . . 0.35 63 3JCOCB 75 ASP C 76 SER CB 1.19 . . 0.35 64 3JCOCB 76 SER C 77 LEU CB 3.20 . . 0.35 65 3JCOCB 77 LEU C 78 GLU CB 3.09 . . 0.35 66 3JCOCB 78 GLU C 79 GLU CB 2.42 . . 0.35 67 3JCOCB 79 GLU C 80 THR CB 2.39 . . 0.35 68 3JCOCB 81 GLY C 82 ALA CB 2.86 . . 0.35 69 3JCOCB 82 ALA C 83 GLN CB 3.50 . . 0.35 70 3JCOCB 84 GLY C 85 ARG CB 2.69 . . 0.35 71 3JCOCB 85 ARG C 86 LYS CB 3.11 . . 0.35 72 3JCOCB 86 LYS C 87 VAL CB 0.80 . . 0.35 73 3JCOCB 87 VAL C 88 ALA CB 0.29 . . 0.35 74 3JCOCB 88 ALA C 89 CYS CB 1.58 . . 0.35 75 3JCOCB 89 CYS C 90 PHE CB 0.29 . . 0.35 76 3JCOCB 91 GLY C 92 CYS CB 1.91 . . 0.35 77 3JCOCB 93 GLY C 94 ASP CB 0.33 . . 0.35 78 3JCOCB 94 ASP C 95 SER CB 2.02 . . 0.35 79 3JCOCB 95 SER C 96 SER CB 3.11 . . 0.35 80 3JCOCB 96 SER C 97 TYR CB 2.41 . . 0.35 81 3JCOCB 97 TYR C 98 GLU CB 2.94 . . 0.35 82 3JCOCB 98 GLU C 99 TYR CB 1.77 . . 0.35 83 3JCOCB 99 TYR C 100 PHE CB 3.31 . . 0.35 84 3JCOCB 100 PHE C 101 CYS CB 0.55 . . 0.35 85 3JCOCB 102 GLY C 103 ALA CB 3.46 . . 0.35 86 3JCOCB 103 ALA C 104 VAL CB 3.89 . . 0.35 87 3JCOCB 104 VAL C 105 ASP CB 3.55 . . 0.35 88 3JCOCB 105 ASP C 106 ALA CB 3.68 . . 0.35 89 3JCOCB 106 ALA C 107 ILE CB 3.40 . . 0.35 90 3JCOCB 107 ILE C 108 GLU CB 3.47 . . 0.35 91 3JCOCB 108 GLU C 109 GLU CB 3.32 . . 0.35 92 3JCOCB 109 GLU C 110 LYS CB 3.29 . . 0.35 93 3JCOCB 110 LYS C 111 LEU CB 3.56 . . 0.35 94 3JCOCB 111 LEU C 112 LYS CB 3.12 . . 0.35 95 3JCOCB 112 LYS C 113 ASN CB 3.21 . . 0.35 96 3JCOCB 113 ASN C 114 LEU CB 2.64 . . 0.35 97 3JCOCB 115 GLY C 116 ALA CB 3.32 . . 0.35 98 3JCOCB 116 ALA C 117 GLU CB 2.01 . . 0.35 99 3JCOCB 117 GLU C 118 ILE CB 2.95 . . 0.35 100 3JCOCB 118 ILE C 119 VAL CB 2.95 . . 0.35 101 3JCOCB 119 VAL C 120 GLN CB 0.16 . . 0.35 102 3JCOCB 120 GLN C 121 ASP CB 3.32 . . 0.35 103 3JCOCB 122 GLY C 123 LEU CB 2.61 . . 0.35 104 3JCOCB 123 LEU C 124 ARG CB 1.41 . . 0.35 105 3JCOCB 124 ARG C 125 ILE CB 2.68 . . 0.35 106 3JCOCB 125 ILE C 126 ASP CB 2.58 . . 0.35 107 3JCOCB 129 PRO C 130 ARG CB 3.21 . . 0.35 108 3JCOCB 130 ARG C 131 ALA CB 2.72 . . 0.35 109 3JCOCB 131 ALA C 132 ALA CB 1.26 . . 0.35 110 3JCOCB 132 ALA C 133 ARG CB 3.54 . . 0.35 111 3JCOCB 133 ARG C 134 ASP CB 3.20 . . 0.35 112 3JCOCB 134 ASP C 135 ASP CB 3.60 . . 0.35 113 3JCOCB 135 ASP C 136 ILE CB 2.89 . . 0.35 114 3JCOCB 136 ILE C 137 VAL CB 3.43 . . 0.35 115 3JCOCB 138 GLY C 139 TRP CB 3.90 . . 0.35 116 3JCOCB 139 TRP C 140 ALA CB 3.67 . . 0.35 117 3JCOCB 140 ALA C 141 HIS CB 3.41 . . 0.35 118 3JCOCB 141 HIS C 142 ASP CB 3.21 . . 0.35 119 3JCOCB 142 ASP C 143 VAL CB 2.95 . . 0.35 120 3JCOCB 143 VAL C 144 ARG CB 3.00 . . 0.35 121 3JCOCB 145 GLY C 146 ALA CB 2.24 . . 0.35 122 3JCOCB 146 ALA C 147 ILE CB 1.89 . . 0.35 stop_ save_