data_15908 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1J coupling constants related to the Ca carbons in Xylanase from Bacillus agaradhaerens ; _BMRB_accession_number 15908 _BMRB_flat_file_name bmr15908.str _Entry_type original _Submission_date 2008-08-04 _Accession_date 2008-08-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Lohr Frank . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count coupling_constants 4 stop_ loop_ _Data_type _Data_type_count "coupling constants" 740 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-01-29 update author 'complete entry citation' 2008-11-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15904 '1J coupling constants related to the Ca carbons in oxidised Flavodxin' 15905 '1J coupling constants related to the Ca carbons in Ribonuclease T1' 15906 '1J coupling constants related to the Ca carbons in Frataxin C-terminal domain' 15907 '1J coupling constants related to the Ca carbons in Ubiquitin' 15909 '1J coupling constants related to the Ca carbons in DFPase' 5352 '1H, 13C and 15N resonance assignment of Bacillus agaradhaerens xylanase' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Variation in protein C(alpha)-related one-bond J couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18853398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Howard Mark J. . 3 Maestre-Martinez Mitcheell . . 4 Perez Carlos S. . 5 Lohr Frank . . stop_ _Journal_abbreviation 'Magn. Reson. Chem.' _Journal_name_full 'Magnetic Resonance in Chemistry' _Journal_volume 47 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16 _Page_last 30 _Year 2009 _Details . loop_ _Keyword 'data mining' 'one-bond coupling' statistics 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Wang_et_al_1995 _Saveframe_category citation _Citation_full . _Citation_title 'Sequential backbone assignment of isotopically enriched proteins in D2O by deuterium-decoupled HA(CA)N and HA(CACO)N' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7647557 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang A. C. . 2 Grzesiek S. . . 3 Tschudin R. . . 4 Lodi P. J. . 5 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 376 _Page_last 382 _Year 1995 _Details . loop_ _Keyword '1JCAN measurement in proline' stop_ save_ save_Salzmann_et_al_1998 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY in triple-resonance experiments: New perspectives for sequential NMR assignment of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9811843 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Pervushin K. . . 3 Wider G. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 95 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 13585 _Page_last 13590 _Year 1998 _Details . loop_ _Keyword '1JCACO measurement' '1JCAHA measurement' 'TROSY method' stop_ save_ save_Lohr_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'Recording heteronuclear quantitative J-correlation spectra with internal reference peaks' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Perez C. . . 3 Schmidt J. M. . 4 Ruterjans H. . . stop_ _Journal_abbreviation 'Bull. Magn. Reson.' _Journal_name_full . _Journal_volume 20 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 9 _Page_last 14 _Year 1999 _Details . loop_ _Keyword '1JCAN measurement' 'quantitative J-correlation' stop_ save_ save_Salzmann_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-type triple-resonance experiments for sequential NMR assignments of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Wider G. . . 3 Pervushin K. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 121 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 844 _Page_last 848 _Year 1999 _Details . loop_ _Keyword '1JCACB measurement' 'TROSY method' stop_ save_ save_Yang_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-based HNCO pulse sequence for the measurement of 1HN-15N, 15N-13CO, 1HN-13CO, 13CO-13Ca and 1HN-13Ca dipolar couplings in 15N, 13C, 2H-labeled proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang D. . . 2 Venters R. A. . 3 Mueller G. A. . 4 Choy W. Y. . 5 Kay L. E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 14 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 333 _Page_last 343 _Year 1999 _Details . loop_ _Keyword '1JCACO measurement' stop_ save_ save_Permi_&_Annila_2000 _Saveframe_category citation _Citation_full . _Citation_title 'Transverse relaxation optimised spin-state selective NMR experiments for measurement of residual dipolar couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10805128 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . 2 Annila A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 16 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 221 _Page_last 227 _Year 2000 _Details . loop_ _Keyword '1JCAN measurement' stop_ save_ save_Evenas_et_al_2001 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of 13Ca-13Cb dipolar couplings in 15N,13C,2H-labeled proteins: Application to domain orientation in maltose binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11456973 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evenas J. . . 2 Mittermaier A. . . 3 Yang D. . . 4 Kay L. E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 123 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2858 _Page_last 2864 _Year 2001 _Details . loop_ _Keyword '1JCACB measurement' stop_ save_ save_Brutscher_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidue HNCA and COHNCA experiments for protein backbone resonance assignment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12081454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brutscher B. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 156 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 155 _Page_last 159 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Nietlispach_et_al_2002 _Saveframe_category citation _Citation_full . _Citation_title 'A novel approach for the sequential backbone assignment of larger proteins: Selective intra-HNCA and DQ-HNCA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12224968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nietlispach D. . . 2 Ito Y. . . 3 Laue E. D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 124 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11199 _Page_last 11207 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidual HNCA: An experiment for correlating only intraresidual backbone resonances' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12238592 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 23 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 201 _Page_last 209 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Hu_et_al_2003 _Saveframe_category citation _Citation_full . _Citation_title 'A high sensitivity 3D experiment for measuring Calpha-Halpha residual dipolar coupling constants' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu W. . . 2 Zhang Z. . . 3 Chen Y. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 165 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 248 _Page_last 252 _Year 2003 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_2003 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of residual dipolar couplings from 1H to 13Ca and 15N using a simple HNCA-based experiment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14512731 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 27 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 341 _Page_last 349 _Year 2003 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Wienk_et_al_2003 _Saveframe_category citation _Citation_full . _Citation_title 'Simultaneous measurement of protein one-bond and two-bond nitrogen-carbon coupling constants using an internally referenced quantitative J-correlated [15N,1H]-TROSY-HNC experiment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12652122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wienk H. L.J. . 2 Martinez M. M. . 3 Yalloway G. N. . 4 Schmidt J. M. . 5 Perez C. . . 6 Ruterjans H. . . 7 Lohr F. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 25 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 133 _Page_last 145 _Year 2003 _Details . loop_ _Keyword '1JCAN measurement' stop_ save_ save_Ball_et_al_2006 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of one-bond 13Ca-1Ha residual dipolar coupling constants in proteins by selective manipulation of CaHa spins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16495100 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ball G. . . 2 Meenan N. . . 3 Bromek K. . . 4 Smith B. O. . 5 Bella J. . . 6 Uhrin D. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 180 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 127 _Page_last 136 _Year 2006 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Xylanase _Enzyme_commission_number 3.2.1.8 loop_ _Mol_system_component_name _Mol_label protein $Xylanase stop_ _System_molecular_weight 23155.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function endo-1,4-beta-D-xylan-hydrolysis stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Xylanase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Xylanase _Molecular_mass 23155.6 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 207 _Mol_residue_sequence ; MIVTDNSIGNHDGYDYEFWK DSGGSGTMILNHGGTFSAQW NNVNNILFRKGKKFNETQTH QQVGNMSINYGANFQPNGNA YLCVYGWTVDPLVEYYIVDS WGNWRPPGATPKGTITVDGG TYDIYETLRVNQPSIKGIAT FKQYWSVRRSKRTSGTISVS NHFRAWENLGMNMGKMYEVA LTVEGYQSSGSANVYSNTLR INGNPLS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ILE 3 VAL 4 THR 5 ASP 6 ASN 7 SER 8 ILE 9 GLY 10 ASN 11 HIS 12 ASP 13 GLY 14 TYR 15 ASP 16 TYR 17 GLU 18 PHE 19 TRP 20 LYS 21 ASP 22 SER 23 GLY 24 GLY 25 SER 26 GLY 27 THR 28 MET 29 ILE 30 LEU 31 ASN 32 HIS 33 GLY 34 GLY 35 THR 36 PHE 37 SER 38 ALA 39 GLN 40 TRP 41 ASN 42 ASN 43 VAL 44 ASN 45 ASN 46 ILE 47 LEU 48 PHE 49 ARG 50 LYS 51 GLY 52 LYS 53 LYS 54 PHE 55 ASN 56 GLU 57 THR 58 GLN 59 THR 60 HIS 61 GLN 62 GLN 63 VAL 64 GLY 65 ASN 66 MET 67 SER 68 ILE 69 ASN 70 TYR 71 GLY 72 ALA 73 ASN 74 PHE 75 GLN 76 PRO 77 ASN 78 GLY 79 ASN 80 ALA 81 TYR 82 LEU 83 CYS 84 VAL 85 TYR 86 GLY 87 TRP 88 THR 89 VAL 90 ASP 91 PRO 92 LEU 93 VAL 94 GLU 95 TYR 96 TYR 97 ILE 98 VAL 99 ASP 100 SER 101 TRP 102 GLY 103 ASN 104 TRP 105 ARG 106 PRO 107 PRO 108 GLY 109 ALA 110 THR 111 PRO 112 LYS 113 GLY 114 THR 115 ILE 116 THR 117 VAL 118 ASP 119 GLY 120 GLY 121 THR 122 TYR 123 ASP 124 ILE 125 TYR 126 GLU 127 THR 128 LEU 129 ARG 130 VAL 131 ASN 132 GLN 133 PRO 134 SER 135 ILE 136 LYS 137 GLY 138 ILE 139 ALA 140 THR 141 PHE 142 LYS 143 GLN 144 TYR 145 TRP 146 SER 147 VAL 148 ARG 149 ARG 150 SER 151 LYS 152 ARG 153 THR 154 SER 155 GLY 156 THR 157 ILE 158 SER 159 VAL 160 SER 161 ASN 162 HIS 163 PHE 164 ARG 165 ALA 166 TRP 167 GLU 168 ASN 169 LEU 170 GLY 171 MET 172 ASN 173 MET 174 GLY 175 LYS 176 MET 177 TYR 178 GLU 179 VAL 180 ALA 181 LEU 182 THR 183 VAL 184 GLU 185 GLY 186 TYR 187 GLN 188 SER 189 SER 190 GLY 191 SER 192 ALA 193 ASN 194 VAL 195 TYR 196 SER 197 ASN 198 THR 199 LEU 200 ARG 201 ILE 202 ASN 203 GLY 204 ASN 205 PRO 206 LEU 207 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-05 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 16583 Xylanase 100.00 207 100.00 100.00 1.11e-149 PDB 1H4G "Oligosaccharide-Binding To Family 11 Xylanases: Both Covalent Intermediate And Mutant-Product Complexes Display 2,5b Conformati" 99.52 207 100.00 100.00 7.07e-149 PDB 1H4H "Oligosaccharide-Binding To Family 11 Xylanases: Both Covalent Intermediate And Mutant-Product Complexes Display 2,5b Conformati" 99.52 209 99.51 99.51 7.30e-148 PDB 1QH6 "Catalysis And Specificity In Enzymatic Glycoside Hydrolases: A 2,5b Conformation For The Glycosyl-Enzyme Intermidiate Revealed " 99.52 207 100.00 100.00 7.07e-149 PDB 1QH7 "Catalysis And Specificity In Enzymatic Glycoside Hydrolases: A 2,5b Conformation For The Glycosyl-enzyme Intermidiate Revealed " 99.52 207 100.00 100.00 7.07e-149 PDB 2F6B "Structural And Active Site Modification Studies Implicate Glu, Trp And Arg In The Activity Of Xylanase From Alkalophilic Bacill" 99.03 206 98.54 98.54 1.81e-145 GB AEP40122 "XylC1 [Bacillus sp. NCL 87-6-10]" 99.52 248 99.51 99.51 5.81e-149 GB AEP40123 "XylC2 [Bacillus sp. NCL 87-6-10]" 99.52 248 98.54 99.03 1.49e-147 GB AEP40124 "XylC3 [Bacillus sp. NCL 87-6-10]" 99.52 248 100.00 100.00 9.78e-150 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Xylanase 'Bacillus agaradhaerens' 76935 Bacteria . Bacillus agaradhaerens 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 $Xylanase 'recombinant technology' . Escherichia coli BL21(DE3) pET3a 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 $Xylanase 1.5 mM '[U-95% 13C; U-95% 15N]' 'sodium acetate' 10 mM 'natural abundance' 'sodium azide' 0.03 % 'natural abundance' 'Pefabloc protease inhibitor' 50 ug/ml 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_jeval _Saveframe_category software _Name jeval _Version . loop_ _Vendor _Address _Electronic_address 'JM Schmidt' 'Dept. of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, United Kingdom' j.m.schmidt@kent.ac.uk stop_ loop_ _Task 'coupling constant extraction' 'data analysis' 'multiplet simulation' stop_ _Details 'Matlab-based suite of utilities for the display, selection, and simulation of 2D multiplet projections from multi-dimensional NMR spectra' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details '1H{13C,15N}-triple-resonance z-gradient probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'cryogenically cooled triple-resonance z-gradient probe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryogenically cooled triple-resonance z-gradient probe' save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'room-temperature and cryogenic triple-resonance z-gradient probes' save_ ############################# # NMR applied experiments # ############################# save_3D_Ca-coupled_[15N,1H]-TROSY-HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled [15N,1H]-TROSY-HNCO' _Sample_label $doubly_labeled save_ save_3D_Cb-coupled_[15N,1H]-TROSY-HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_2D_IPAP-type_HN(CO-a/b-NCa-J)-TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' _Sample_label $doubly_labeled save_ save_3D_quantitative_J-correlated_[15N,1H]-TROSY-HNC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D quantitative J-correlated [15N,1H]-TROSY-HNC' _Sample_label $doubly_labeled save_ save_3D_Ca-coupled_HA(CACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled HA(CACO)NH' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-iHNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_3D_1Ha-13Ca_multiple-quantum_HCAN_quantitative_J_correlation_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' _Sample_label $doubly_labeled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 . pH pressure 1 . atm temperature 302 . K stop_ save_ ######################## # Coupling constants # ######################## save_1JCaCO _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Ca-coupled [15N,1H]-TROSY-HNCO' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCACO 1 MET CA 1 MET C 51.50 . . 0.50 2 1JCACO 2 ILE CA 2 ILE C 53.00 . . 0.50 3 1JCACO 3 VAL CA 3 VAL C 53.58 . . 0.50 4 1JCACO 4 THR CA 4 THR C 53.57 . . 0.50 5 1JCACO 5 ASP CA 5 ASP C 51.05 . . 0.50 6 1JCACO 6 ASN CA 6 ASN C 52.70 . . 0.50 7 1JCACO 7 SER CA 7 SER C 52.67 . . 0.50 8 1JCACO 8 ILE CA 8 ILE C 52.47 . . 0.50 9 1JCACO 9 GLY CA 9 GLY C 51.79 . . 0.50 10 1JCACO 10 ASN CA 10 ASN C 53.37 . . 0.50 11 1JCACO 11 HIS CA 11 HIS C 54.17 . . 0.50 12 1JCACO 12 ASP CA 12 ASP C 53.07 . . 0.50 13 1JCACO 13 GLY CA 13 GLY C 52.37 . . 0.50 14 1JCACO 14 TYR CA 14 TYR C 52.31 . . 0.50 15 1JCACO 15 ASP CA 15 ASP C 52.18 . . 0.50 16 1JCACO 16 TYR CA 16 TYR C 52.00 . . 0.50 17 1JCACO 18 PHE CA 18 PHE C 52.16 . . 0.50 18 1JCACO 19 TRP CA 19 TRP C 53.62 . . 0.50 19 1JCACO 20 LYS CA 20 LYS C 52.12 . . 0.50 20 1JCACO 22 SER CA 22 SER C 52.41 . . 0.50 21 1JCACO 24 GLY CA 24 GLY C 51.62 . . 0.50 22 1JCACO 25 SER CA 25 SER C 52.19 . . 0.50 23 1JCACO 26 GLY CA 26 GLY C 51.63 . . 0.50 24 1JCACO 27 THR CA 27 THR C 51.98 . . 0.50 25 1JCACO 29 ILE CA 29 ILE C 52.51 . . 0.50 26 1JCACO 30 LEU CA 30 LEU C 54.08 . . 0.50 27 1JCACO 31 ASN CA 31 ASN C 51.77 . . 0.50 28 1JCACO 32 HIS CA 32 HIS C 52.79 . . 0.50 29 1JCACO 33 GLY CA 33 GLY C 53.06 . . 0.50 30 1JCACO 34 GLY CA 34 GLY C 52.06 . . 0.50 31 1JCACO 36 PHE CA 36 PHE C 52.45 . . 0.50 32 1JCACO 37 SER CA 37 SER C 51.37 . . 0.50 33 1JCACO 38 ALA CA 38 ALA C 52.82 . . 0.50 34 1JCACO 39 GLN CA 39 GLN C 52.15 . . 0.50 35 1JCACO 40 TRP CA 40 TRP C 54.00 . . 0.50 36 1JCACO 41 ASN CA 41 ASN C 54.52 . . 0.50 37 1JCACO 42 ASN CA 42 ASN C 53.13 . . 0.50 38 1JCACO 43 VAL CA 43 VAL C 50.66 . . 0.50 39 1JCACO 44 ASN CA 44 ASN C 52.83 . . 0.50 40 1JCACO 45 ASN CA 45 ASN C 53.96 . . 0.50 41 1JCACO 46 ILE CA 46 ILE C 51.67 . . 0.50 42 1JCACO 47 LEU CA 47 LEU C 52.76 . . 0.50 43 1JCACO 49 ARG CA 49 ARG C 53.34 . . 0.50 44 1JCACO 50 LYS CA 50 LYS C 52.73 . . 0.50 45 1JCACO 51 GLY CA 51 GLY C 52.46 . . 0.50 46 1JCACO 52 LYS CA 52 LYS C 53.34 . . 0.50 47 1JCACO 53 LYS CA 53 LYS C 52.58 . . 0.50 48 1JCACO 54 PHE CA 54 PHE C 52.02 . . 0.50 49 1JCACO 55 ASN CA 55 ASN C 53.61 . . 0.50 50 1JCACO 56 GLU CA 56 GLU C 53.30 . . 0.50 51 1JCACO 57 THR CA 57 THR C 53.87 . . 0.50 52 1JCACO 59 THR CA 59 THR C 50.23 . . 0.50 53 1JCACO 60 HIS CA 60 HIS C 53.73 . . 0.50 54 1JCACO 61 GLN CA 61 GLN C 52.43 . . 0.50 55 1JCACO 62 GLN CA 62 GLN C 52.43 . . 0.50 56 1JCACO 63 VAL CA 63 VAL C 52.59 . . 0.50 57 1JCACO 64 GLY CA 64 GLY C 51.41 . . 0.50 58 1JCACO 65 ASN CA 65 ASN C 52.74 . . 0.50 59 1JCACO 66 MET CA 66 MET C 53.37 . . 0.50 60 1JCACO 67 SER CA 67 SER C 52.97 . . 0.50 61 1JCACO 68 ILE CA 68 ILE C 54.27 . . 0.50 62 1JCACO 69 ASN CA 69 ASN C 52.86 . . 0.50 63 1JCACO 70 TYR CA 70 TYR C 53.58 . . 0.50 64 1JCACO 71 GLY CA 71 GLY C 52.39 . . 0.50 65 1JCACO 72 ALA CA 72 ALA C 53.04 . . 0.50 66 1JCACO 73 ASN CA 73 ASN C 51.91 . . 0.50 67 1JCACO 74 PHE CA 74 PHE C 54.37 . . 0.50 68 1JCACO 76 PRO CA 76 PRO C 53.71 . . 0.50 69 1JCACO 77 ASN CA 77 ASN C 54.06 . . 0.50 70 1JCACO 78 GLY CA 78 GLY C 51.98 . . 0.50 71 1JCACO 79 ASN CA 79 ASN C 54.11 . . 0.50 72 1JCACO 80 ALA CA 80 ALA C 50.90 . . 0.50 73 1JCACO 81 TYR CA 81 TYR C 52.77 . . 0.50 74 1JCACO 82 LEU CA 82 LEU C 51.66 . . 0.50 75 1JCACO 83 CYS CA 83 CYS C 53.71 . . 0.50 76 1JCACO 84 VAL CA 84 VAL C 51.73 . . 0.50 77 1JCACO 85 TYR CA 85 TYR C 52.81 . . 0.50 78 1JCACO 86 GLY CA 86 GLY C 52.74 . . 0.50 79 1JCACO 87 TRP CA 87 TRP C 50.91 . . 0.50 80 1JCACO 88 THR CA 88 THR C 50.50 . . 0.50 81 1JCACO 91 PRO CA 91 PRO C 53.03 . . 0.50 82 1JCACO 92 LEU CA 92 LEU C 51.88 . . 0.50 83 1JCACO 93 VAL CA 93 VAL C 52.43 . . 0.50 84 1JCACO 94 GLU CA 94 GLU C 51.03 . . 0.50 85 1JCACO 95 TYR CA 95 TYR C 53.59 . . 0.50 86 1JCACO 96 TYR CA 96 TYR C 53.38 . . 0.50 87 1JCACO 97 ILE CA 97 ILE C 52.48 . . 0.50 88 1JCACO 98 VAL CA 98 VAL C 54.18 . . 0.50 89 1JCACO 99 ASP CA 99 ASP C 53.84 . . 0.50 90 1JCACO 100 SER CA 100 SER C 51.17 . . 0.50 91 1JCACO 101 TRP CA 101 TRP C 52.10 . . 0.50 92 1JCACO 102 GLY CA 102 GLY C 53.67 . . 0.50 93 1JCACO 103 ASN CA 103 ASN C 53.34 . . 0.50 94 1JCACO 104 TRP CA 104 TRP C 53.44 . . 0.50 95 1JCACO 107 PRO CA 107 PRO C 52.42 . . 0.50 96 1JCACO 108 GLY CA 108 GLY C 53.20 . . 0.50 97 1JCACO 109 ALA CA 109 ALA C 50.90 . . 0.50 98 1JCACO 111 PRO CA 111 PRO C 53.34 . . 0.50 99 1JCACO 112 LYS CA 112 LYS C 52.67 . . 0.50 100 1JCACO 113 GLY CA 113 GLY C 50.45 . . 0.50 101 1JCACO 114 THR CA 114 THR C 52.66 . . 0.50 102 1JCACO 115 ILE CA 115 ILE C 52.34 . . 0.50 103 1JCACO 117 VAL CA 117 VAL C 51.20 . . 0.50 104 1JCACO 118 ASP CA 118 ASP C 52.72 . . 0.50 105 1JCACO 119 GLY CA 119 GLY C 52.86 . . 0.50 106 1JCACO 120 GLY CA 120 GLY C 51.90 . . 0.50 107 1JCACO 121 THR CA 121 THR C 52.16 . . 0.50 108 1JCACO 122 TYR CA 122 TYR C 52.11 . . 0.50 109 1JCACO 123 ASP CA 123 ASP C 51.57 . . 0.50 110 1JCACO 124 ILE CA 124 ILE C 54.07 . . 0.50 111 1JCACO 125 TYR CA 125 TYR C 52.13 . . 0.50 112 1JCACO 126 GLU CA 126 GLU C 53.02 . . 0.50 113 1JCACO 127 THR CA 127 THR C 52.43 . . 0.50 114 1JCACO 128 LEU CA 128 LEU C 53.18 . . 0.50 115 1JCACO 129 ARG CA 129 ARG C 53.65 . . 0.50 116 1JCACO 130 VAL CA 130 VAL C 53.26 . . 0.50 117 1JCACO 131 ASN CA 131 ASN C 53.61 . . 0.50 118 1JCACO 133 PRO CA 133 PRO C 54.65 . . 0.50 119 1JCACO 135 ILE CA 135 ILE C 52.51 . . 0.50 120 1JCACO 136 LYS CA 136 LYS C 52.40 . . 0.50 121 1JCACO 137 GLY CA 137 GLY C 49.79 . . 0.50 122 1JCACO 138 ILE CA 138 ILE C 52.55 . . 0.50 123 1JCACO 139 ALA CA 139 ALA C 51.86 . . 0.50 124 1JCACO 140 THR CA 140 THR C 51.88 . . 0.50 125 1JCACO 141 PHE CA 141 PHE C 53.24 . . 0.50 126 1JCACO 142 LYS CA 142 LYS C 52.44 . . 0.50 127 1JCACO 143 GLN CA 143 GLN C 51.71 . . 0.50 128 1JCACO 144 TYR CA 144 TYR C 53.38 . . 0.50 129 1JCACO 145 TRP CA 145 TRP C 52.89 . . 0.50 130 1JCACO 146 SER CA 146 SER C 52.25 . . 0.50 131 1JCACO 147 VAL CA 147 VAL C 53.32 . . 0.50 132 1JCACO 148 ARG CA 148 ARG C 51.49 . . 0.50 133 1JCACO 149 ARG CA 149 ARG C 54.50 . . 0.50 134 1JCACO 151 LYS CA 151 LYS C 52.79 . . 0.50 135 1JCACO 152 ARG CA 152 ARG C 51.68 . . 0.50 136 1JCACO 153 THR CA 153 THR C 53.42 . . 0.50 137 1JCACO 154 SER CA 154 SER C 52.01 . . 0.50 138 1JCACO 155 GLY CA 155 GLY C 51.30 . . 0.50 139 1JCACO 156 THR CA 156 THR C 51.94 . . 0.50 140 1JCACO 157 ILE CA 157 ILE C 52.96 . . 0.50 141 1JCACO 158 SER CA 158 SER C 51.87 . . 0.50 142 1JCACO 159 VAL CA 159 VAL C 54.23 . . 0.50 143 1JCACO 160 SER CA 160 SER C 51.60 . . 0.50 144 1JCACO 161 ASN CA 161 ASN C 52.35 . . 0.50 145 1JCACO 162 HIS CA 162 HIS C 52.59 . . 0.50 146 1JCACO 163 PHE CA 163 PHE C 54.23 . . 0.50 147 1JCACO 164 ARG CA 164 ARG C 52.58 . . 0.50 148 1JCACO 165 ALA CA 165 ALA C 51.92 . . 0.50 149 1JCACO 166 TRP CA 166 TRP C 53.39 . . 0.50 150 1JCACO 167 GLU CA 167 GLU C 52.44 . . 0.50 151 1JCACO 168 ASN CA 168 ASN C 52.97 . . 0.50 152 1JCACO 169 LEU CA 169 LEU C 52.33 . . 0.50 153 1JCACO 170 GLY CA 170 GLY C 52.11 . . 0.50 154 1JCACO 171 MET CA 171 MET C 53.50 . . 0.50 155 1JCACO 172 ASN CA 172 ASN C 52.06 . . 0.50 156 1JCACO 173 MET CA 173 MET C 53.87 . . 0.50 157 1JCACO 174 GLY CA 174 GLY C 50.89 . . 0.50 158 1JCACO 175 LYS CA 175 LYS C 51.59 . . 0.50 159 1JCACO 176 MET CA 176 MET C 54.28 . . 0.50 160 1JCACO 177 TYR CA 177 TYR C 53.93 . . 0.50 161 1JCACO 178 GLU CA 178 GLU C 51.20 . . 0.50 162 1JCACO 179 VAL CA 179 VAL C 51.79 . . 0.50 163 1JCACO 180 ALA CA 180 ALA C 52.99 . . 0.50 164 1JCACO 181 LEU CA 181 LEU C 51.19 . . 0.50 165 1JCACO 182 THR CA 182 THR C 53.02 . . 0.50 166 1JCACO 183 VAL CA 183 VAL C 53.10 . . 0.50 167 1JCACO 184 GLU CA 184 GLU C 52.52 . . 0.50 168 1JCACO 185 GLY CA 185 GLY C 52.22 . . 0.50 169 1JCACO 186 TYR CA 186 TYR C 54.19 . . 0.50 170 1JCACO 187 GLN CA 187 GLN C 52.74 . . 0.50 171 1JCACO 188 SER CA 188 SER C 51.81 . . 0.50 172 1JCACO 189 SER CA 189 SER C 50.20 . . 0.50 173 1JCACO 190 GLY CA 190 GLY C 52.09 . . 0.50 174 1JCACO 191 SER CA 191 SER C 52.24 . . 0.50 175 1JCACO 192 ALA CA 192 ALA C 53.02 . . 0.50 176 1JCACO 193 ASN CA 193 ASN C 52.93 . . 0.50 177 1JCACO 194 VAL CA 194 VAL C 52.49 . . 0.50 178 1JCACO 195 TYR CA 195 TYR C 53.17 . . 0.50 179 1JCACO 196 SER CA 196 SER C 52.51 . . 0.50 180 1JCACO 197 ASN CA 197 ASN C 53.20 . . 0.50 181 1JCACO 198 THR CA 198 THR C 51.95 . . 0.50 182 1JCACO 199 LEU CA 199 LEU C 52.47 . . 0.50 183 1JCACO 200 ARG CA 200 ARG C 52.74 . . 0.50 184 1JCACO 201 ILE CA 201 ILE C 52.34 . . 0.50 185 1JCACO 202 ASN CA 202 ASN C 53.28 . . 0.50 186 1JCACO 203 GLY CA 203 GLY C 52.77 . . 0.50 187 1JCACO 205 PRO CA 205 PRO C 52.72 . . 0.50 188 1JCACO 206 LEU CA 206 LEU C 52.53 . . 0.50 stop_ save_ save_1JCaN_ _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' '3D quantitative J-correlated [15N,1H]-TROSY-HNC' '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAN 2 ILE CA 2 ILE N 10.40 . . 0.50 2 1JCAN 3 VAL CA 3 VAL N 10.52 . . 0.50 3 1JCAN 4 THR CA 4 THR N 10.38 . . 0.50 4 1JCAN 5 ASP CA 5 ASP N 12.64 . . 0.50 5 1JCAN 6 ASN CA 6 ASN N 11.07 . . 0.50 6 1JCAN 7 SER CA 7 SER N 11.85 . . 0.50 7 1JCAN 8 ILE CA 8 ILE N 11.71 . . 0.50 8 1JCAN 9 GLY CA 9 GLY N 13.15 . . 0.50 9 1JCAN 10 ASN CA 10 ASN N 11.63 . . 0.50 10 1JCAN 11 HIS CA 11 HIS N 10.28 . . 0.50 11 1JCAN 12 ASP CA 12 ASP N 9.63 . . 0.50 12 1JCAN 13 GLY CA 13 GLY N 10.69 . . 0.50 13 1JCAN 14 TYR CA 14 TYR N 11.39 . . 0.50 14 1JCAN 15 ASP CA 15 ASP N 9.56 . . 0.50 15 1JCAN 16 TYR CA 16 TYR N 12.30 . . 0.50 16 1JCAN 17 GLU CA 17 GLU N 12.06 . . 0.50 17 1JCAN 18 PHE CA 18 PHE N 10.26 . . 0.50 18 1JCAN 19 TRP CA 19 TRP N 10.13 . . 0.50 19 1JCAN 20 LYS CA 20 LYS N 11.80 . . 0.50 20 1JCAN 21 ASP CA 21 ASP N 12.35 . . 0.50 21 1JCAN 22 SER CA 22 SER N 12.01 . . 0.50 22 1JCAN 23 GLY CA 23 GLY N 12.10 . . 0.50 23 1JCAN 24 GLY CA 24 GLY N 12.61 . . 0.50 24 1JCAN 25 SER CA 25 SER N 12.77 . . 0.50 25 1JCAN 26 GLY CA 26 GLY N 12.90 . . 0.50 26 1JCAN 27 THR CA 27 THR N 11.38 . . 0.50 27 1JCAN 28 MET CA 28 MET N 10.48 . . 0.50 28 1JCAN 29 ILE CA 29 ILE N 10.30 . . 0.50 29 1JCAN 30 LEU CA 30 LEU N 9.76 . . 0.50 30 1JCAN 31 ASN CA 31 ASN N 11.44 . . 0.50 31 1JCAN 32 HIS CA 32 HIS N 12.28 . . 0.50 32 1JCAN 33 GLY CA 33 GLY N 10.99 . . 0.50 33 1JCAN 34 GLY CA 34 GLY N 9.95 . . 0.50 34 1JCAN 35 THR CA 35 THR N 12.50 . . 0.50 35 1JCAN 36 PHE CA 36 PHE N 12.89 . . 0.50 36 1JCAN 37 SER CA 37 SER N 12.53 . . 0.50 37 1JCAN 38 ALA CA 38 ALA N 11.41 . . 0.50 38 1JCAN 39 GLN CA 39 GLN N 11.29 . . 0.50 39 1JCAN 40 TRP CA 40 TRP N 12.18 . . 0.50 40 1JCAN 41 ASN CA 41 ASN N 10.52 . . 0.50 41 1JCAN 42 ASN CA 42 ASN N 9.35 . . 0.50 42 1JCAN 43 VAL CA 43 VAL N 12.67 . . 0.50 43 1JCAN 44 ASN CA 44 ASN N 9.25 . . 0.50 44 1JCAN 45 ASN CA 45 ASN N 11.21 . . 0.50 45 1JCAN 46 ILE CA 46 ILE N 11.35 . . 0.50 46 1JCAN 47 LEU CA 47 LEU N 10.64 . . 0.50 47 1JCAN 48 PHE CA 48 PHE N 10.97 . . 0.50 48 1JCAN 50 LYS CA 50 LYS N 10.91 . . 0.50 49 1JCAN 51 GLY CA 51 GLY N 11.48 . . 0.50 50 1JCAN 52 LYS CA 52 LYS N 11.51 . . 0.50 51 1JCAN 53 LYS CA 53 LYS N 10.42 . . 0.50 52 1JCAN 54 PHE CA 54 PHE N 12.58 . . 0.50 53 1JCAN 55 ASN CA 55 ASN N 10.60 . . 0.50 54 1JCAN 56 GLU CA 56 GLU N 9.49 . . 0.50 55 1JCAN 57 THR CA 57 THR N 10.67 . . 0.50 56 1JCAN 58 GLN CA 58 GLN N 10.69 . . 0.50 57 1JCAN 59 THR CA 59 THR N 11.69 . . 0.50 58 1JCAN 60 HIS CA 60 HIS N 9.60 . . 0.50 59 1JCAN 61 GLN CA 61 GLN N 9.48 . . 0.50 60 1JCAN 62 GLN CA 62 GLN N 9.41 . . 0.50 61 1JCAN 63 VAL CA 63 VAL N 9.13 . . 0.50 62 1JCAN 64 GLY CA 64 GLY N 13.60 . . 0.50 63 1JCAN 65 ASN CA 65 ASN N 11.15 . . 0.50 64 1JCAN 66 MET CA 66 MET N 11.06 . . 0.50 65 1JCAN 67 SER CA 67 SER N 11.79 . . 0.50 66 1JCAN 68 ILE CA 68 ILE N 10.72 . . 0.50 67 1JCAN 69 ASN CA 69 ASN N 10.69 . . 0.50 68 1JCAN 70 TYR CA 70 TYR N 12.37 . . 0.50 69 1JCAN 71 GLY CA 71 GLY N 12.10 . . 0.50 70 1JCAN 72 ALA CA 72 ALA N 12.56 . . 0.50 71 1JCAN 73 ASN CA 73 ASN N 10.05 . . 0.50 72 1JCAN 74 PHE CA 74 PHE N 9.84 . . 0.50 73 1JCAN 75 GLN CA 75 GLN N 8.71 . . 0.50 74 1JCAN 76 PRO CA 76 PRO N 10.85 . . 0.50 75 1JCAN 77 ASN CA 77 ASN N 9.71 . . 0.50 76 1JCAN 78 GLY CA 78 GLY N 12.41 . . 0.50 77 1JCAN 79 ASN CA 79 ASN N 11.54 . . 0.50 78 1JCAN 80 ALA CA 80 ALA N 12.38 . . 0.50 79 1JCAN 81 TYR CA 81 TYR N 12.59 . . 0.50 80 1JCAN 82 LEU CA 82 LEU N 9.66 . . 0.50 81 1JCAN 83 CYS CA 83 CYS N 12.76 . . 0.50 82 1JCAN 84 VAL CA 84 VAL N 10.74 . . 0.50 83 1JCAN 85 TYR CA 85 TYR N 11.21 . . 0.50 84 1JCAN 86 GLY CA 86 GLY N 13.80 . . 0.50 85 1JCAN 87 TRP CA 87 TRP N 11.77 . . 0.50 86 1JCAN 88 THR CA 88 THR N 12.18 . . 0.50 87 1JCAN 89 VAL CA 89 VAL N 11.80 . . 0.50 88 1JCAN 90 ASP CA 90 ASP N 9.23 . . 0.50 89 1JCAN 91 PRO CA 91 PRO N 11.03 . . 0.50 90 1JCAN 92 LEU CA 92 LEU N 9.90 . . 0.50 91 1JCAN 93 VAL CA 93 VAL N 10.43 . . 0.50 92 1JCAN 94 GLU CA 94 GLU N 10.43 . . 0.50 93 1JCAN 95 TYR CA 95 TYR N 12.68 . . 0.50 94 1JCAN 96 TYR CA 96 TYR N 11.25 . . 0.50 95 1JCAN 97 ILE CA 97 ILE N 9.27 . . 0.50 96 1JCAN 98 VAL CA 98 VAL N 10.30 . . 0.50 97 1JCAN 99 ASP CA 99 ASP N 9.48 . . 0.50 98 1JCAN 100 SER CA 100 SER N 13.10 . . 0.50 99 1JCAN 101 TRP CA 101 TRP N 13.16 . . 0.50 100 1JCAN 102 GLY CA 102 GLY N 10.99 . . 0.50 101 1JCAN 103 ASN CA 103 ASN N 9.82 . . 0.50 102 1JCAN 105 ARG CA 105 ARG N 10.14 . . 0.50 103 1JCAN 108 GLY CA 108 GLY N 10.03 . . 0.50 104 1JCAN 109 ALA CA 109 ALA N 12.57 . . 0.50 105 1JCAN 110 THR CA 110 THR N 11.53 . . 0.50 106 1JCAN 111 PRO CA 111 PRO N 11.37 . . 0.50 107 1JCAN 112 LYS CA 112 LYS N 9.87 . . 0.50 108 1JCAN 113 GLY CA 113 GLY N 13.74 . . 0.50 109 1JCAN 114 THR CA 114 THR N 12.22 . . 0.50 110 1JCAN 115 ILE CA 115 ILE N 11.33 . . 0.50 111 1JCAN 116 THR CA 116 THR N 10.27 . . 0.50 112 1JCAN 117 VAL CA 117 VAL N 11.52 . . 0.50 113 1JCAN 118 ASP CA 118 ASP N 9.48 . . 0.50 114 1JCAN 119 GLY CA 119 GLY N 10.54 . . 0.50 115 1JCAN 120 GLY CA 120 GLY N 13.19 . . 0.50 116 1JCAN 121 THR CA 121 THR N 11.69 . . 0.50 117 1JCAN 122 TYR CA 122 TYR N 11.24 . . 0.50 118 1JCAN 123 ASP CA 123 ASP N 9.85 . . 0.50 119 1JCAN 124 ILE CA 124 ILE N 10.60 . . 0.50 120 1JCAN 125 TYR CA 125 TYR N 12.40 . . 0.50 121 1JCAN 126 GLU CA 126 GLU N 10.77 . . 0.50 122 1JCAN 127 THR CA 127 THR N 12.15 . . 0.50 123 1JCAN 128 LEU CA 128 LEU N 11.02 . . 0.50 124 1JCAN 129 ARG CA 129 ARG N 10.09 . . 0.50 125 1JCAN 130 VAL CA 130 VAL N 9.75 . . 0.50 126 1JCAN 131 ASN CA 131 ASN N 9.37 . . 0.50 127 1JCAN 132 GLN CA 132 GLN N 11.91 . . 0.50 128 1JCAN 133 PRO CA 133 PRO N 11.70 . . 0.50 129 1JCAN 134 SER CA 134 SER N 13.18 . . 0.50 130 1JCAN 135 ILE CA 135 ILE N 9.36 . . 0.50 131 1JCAN 136 LYS CA 136 LYS N 9.36 . . 0.50 132 1JCAN 137 GLY CA 137 GLY N 12.76 . . 0.50 133 1JCAN 138 ILE CA 138 ILE N 10.29 . . 0.50 134 1JCAN 139 ALA CA 139 ALA N 12.02 . . 0.50 135 1JCAN 140 THR CA 140 THR N 10.98 . . 0.50 136 1JCAN 141 PHE CA 141 PHE N 12.64 . . 0.50 137 1JCAN 142 LYS CA 142 LYS N 11.62 . . 0.50 138 1JCAN 143 GLN CA 143 GLN N 10.84 . . 0.50 139 1JCAN 144 TYR CA 144 TYR N 11.59 . . 0.50 140 1JCAN 145 TRP CA 145 TRP N 11.73 . . 0.50 141 1JCAN 146 SER CA 146 SER N 10.47 . . 0.50 142 1JCAN 147 VAL CA 147 VAL N 10.13 . . 0.50 143 1JCAN 148 ARG CA 148 ARG N 10.82 . . 0.50 144 1JCAN 150 SER CA 150 SER N 12.01 . . 0.50 145 1JCAN 152 ARG CA 152 ARG N 11.75 . . 0.50 146 1JCAN 153 THR CA 153 THR N 9.77 . . 0.50 147 1JCAN 154 SER CA 154 SER N 12.63 . . 0.50 148 1JCAN 155 GLY CA 155 GLY N 13.28 . . 0.50 149 1JCAN 156 THR CA 156 THR N 11.72 . . 0.50 150 1JCAN 157 ILE CA 157 ILE N 9.59 . . 0.50 151 1JCAN 158 SER CA 158 SER N 8.58 . . 0.50 152 1JCAN 159 VAL CA 159 VAL N 8.87 . . 0.50 153 1JCAN 160 SER CA 160 SER N 10.61 . . 0.50 154 1JCAN 161 ASN CA 161 ASN N 9.94 . . 0.50 155 1JCAN 162 HIS CA 162 HIS N 9.58 . . 0.50 156 1JCAN 163 PHE CA 163 PHE N 9.43 . . 0.50 157 1JCAN 164 ARG CA 164 ARG N 9.91 . . 0.50 158 1JCAN 165 ALA CA 165 ALA N 9.34 . . 0.50 159 1JCAN 166 TRP CA 166 TRP N 9.48 . . 0.50 160 1JCAN 167 GLU CA 167 GLU N 9.78 . . 0.50 161 1JCAN 168 ASN CA 168 ASN N 10.05 . . 0.50 162 1JCAN 169 LEU CA 169 LEU N 9.22 . . 0.50 163 1JCAN 170 GLY CA 170 GLY N 10.54 . . 0.50 164 1JCAN 171 MET CA 171 MET N 8.56 . . 0.50 165 1JCAN 172 ASN CA 172 ASN N 11.65 . . 0.50 166 1JCAN 173 MET CA 173 MET N 11.53 . . 0.50 167 1JCAN 174 GLY CA 174 GLY N 12.04 . . 0.50 168 1JCAN 175 LYS CA 175 LYS N 10.58 . . 0.50 169 1JCAN 176 MET CA 176 MET N 11.09 . . 0.50 170 1JCAN 177 TYR CA 177 TYR N 9.32 . . 0.50 171 1JCAN 178 GLU CA 178 GLU N 11.25 . . 0.50 172 1JCAN 179 VAL CA 179 VAL N 10.23 . . 0.50 173 1JCAN 180 ALA CA 180 ALA N 10.91 . . 0.50 174 1JCAN 181 LEU CA 181 LEU N 9.34 . . 0.50 175 1JCAN 182 THR CA 182 THR N 11.11 . . 0.50 176 1JCAN 183 VAL CA 183 VAL N 10.45 . . 0.50 177 1JCAN 184 GLU CA 184 GLU N 10.90 . . 0.50 178 1JCAN 185 GLY CA 185 GLY N 12.15 . . 0.50 179 1JCAN 186 TYR CA 186 TYR N 9.79 . . 0.50 180 1JCAN 187 GLN CA 187 GLN N 8.91 . . 0.50 181 1JCAN 188 SER CA 188 SER N 13.59 . . 0.50 182 1JCAN 189 SER CA 189 SER N 13.10 . . 0.50 183 1JCAN 190 GLY CA 190 GLY N 13.58 . . 0.50 184 1JCAN 191 SER CA 191 SER N 11.79 . . 0.50 185 1JCAN 192 ALA CA 192 ALA N 11.84 . . 0.50 186 1JCAN 193 ASN CA 193 ASN N 10.69 . . 0.50 187 1JCAN 194 VAL CA 194 VAL N 8.72 . . 0.50 188 1JCAN 195 TYR CA 195 TYR N 10.31 . . 0.50 189 1JCAN 196 SER CA 196 SER N 11.32 . . 0.50 190 1JCAN 197 ASN CA 197 ASN N 9.84 . . 0.50 191 1JCAN 198 THR CA 198 THR N 10.90 . . 0.50 192 1JCAN 199 LEU CA 199 LEU N 9.66 . . 0.50 193 1JCAN 200 ARG CA 200 ARG N 10.60 . . 0.50 194 1JCAN 201 ILE CA 201 ILE N 9.64 . . 0.50 195 1JCAN 202 ASN CA 202 ASN N 9.13 . . 0.50 196 1JCAN 203 GLY CA 203 GLY N 10.55 . . 0.50 197 1JCAN 204 ASN CA 204 ASN N 10.95 . . 0.50 198 1JCAN 205 PRO CA 205 PRO N 11.10 . . 0.50 199 1JCAN 206 LEU CA 206 LEU N 10.41 . . 0.50 200 1JCAN 207 SER CA 207 SER N 10.84 . . 0.50 stop_ save_ save_1JCaHa _Saveframe_category coupling_constants _Details '28-ms constant-time Ca evolution in 3D TROSY experiments' loop_ _Experiment_label '3D Ca-coupled HA(CACO)NH' '3D Ha-coupled ct-[15N,1H]-TROSY-HNCA' '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAHA 1 MET CA 1 MET HA 146.08 . . 0.50 2 1JCAHA 2 ILE CA 2 ILE HA 142.86 . . 0.50 3 1JCAHA 3 VAL CA 3 VAL HA 140.82 . . 0.50 4 1JCAHA 4 THR CA 4 THR HA 141.25 . . 0.50 5 1JCAHA 5 ASP CA 5 ASP HA 141.65 . . 0.50 6 1JCAHA 6 ASN CA 6 ASN HA 145.30 . . 0.50 7 1JCAHA 7 SER CA 7 SER HA 143.42 . . 0.50 8 1JCAHA 8 ILE CA 8 ILE HA 141.52 . . 0.50 9 1JCAHA 10 ASN CA 10 ASN HA 142.43 . . 0.50 10 1JCAHA 11 HIS CA 11 HIS HA 142.87 . . 0.50 11 1JCAHA 12 ASP CA 12 ASP HA 139.66 . . 0.50 12 1JCAHA 14 TYR CA 14 TYR HA 144.06 . . 0.50 13 1JCAHA 15 ASP CA 15 ASP HA 144.25 . . 0.50 14 1JCAHA 16 TYR CA 16 TYR HA 142.73 . . 0.50 15 1JCAHA 17 GLU CA 17 GLU HA 141.73 . . 0.50 16 1JCAHA 18 PHE CA 18 PHE HA 144.44 . . 0.50 17 1JCAHA 19 TRP CA 19 TRP HA 144.04 . . 0.50 18 1JCAHA 20 LYS CA 20 LYS HA 141.53 . . 0.50 19 1JCAHA 21 ASP CA 21 ASP HA 138.58 . . 0.50 20 1JCAHA 22 SER CA 22 SER HA 142.89 . . 0.50 21 1JCAHA 25 SER CA 25 SER HA 139.13 . . 0.50 22 1JCAHA 27 THR CA 27 THR HA 143.60 . . 0.50 23 1JCAHA 28 MET CA 28 MET HA 142.47 . . 0.50 24 1JCAHA 29 ILE CA 29 ILE HA 140.18 . . 0.50 25 1JCAHA 30 LEU CA 30 LEU HA 139.90 . . 0.50 26 1JCAHA 31 ASN CA 31 ASN HA 137.87 . . 0.50 27 1JCAHA 32 HIS CA 32 HIS HA 144.89 . . 0.50 28 1JCAHA 35 THR CA 35 THR HA 137.70 . . 0.50 29 1JCAHA 36 PHE CA 36 PHE HA 144.20 . . 0.50 30 1JCAHA 37 SER CA 37 SER HA 139.08 . . 0.50 31 1JCAHA 38 ALA CA 38 ALA HA 142.75 . . 0.50 32 1JCAHA 39 GLN CA 39 GLN HA 142.42 . . 0.50 33 1JCAHA 40 TRP CA 40 TRP HA 139.45 . . 0.50 34 1JCAHA 41 ASN CA 41 ASN HA 141.61 . . 0.50 35 1JCAHA 42 ASN CA 42 ASN HA 138.30 . . 0.50 36 1JCAHA 43 VAL CA 43 VAL HA 141.26 . . 0.50 37 1JCAHA 44 ASN CA 44 ASN HA 143.70 . . 0.50 38 1JCAHA 45 ASN CA 45 ASN HA 143.27 . . 0.50 39 1JCAHA 46 ILE CA 46 ILE HA 143.82 . . 0.50 40 1JCAHA 47 LEU CA 47 LEU HA 141.15 . . 0.50 41 1JCAHA 48 PHE CA 48 PHE HA 143.81 . . 0.50 42 1JCAHA 49 ARG CA 49 ARG HA 143.96 . . 0.50 43 1JCAHA 50 LYS CA 50 LYS HA 141.35 . . 0.50 44 1JCAHA 52 LYS CA 52 LYS HA 141.46 . . 0.50 45 1JCAHA 53 LYS CA 53 LYS HA 141.09 . . 0.50 46 1JCAHA 54 PHE CA 54 PHE HA 142.45 . . 0.50 47 1JCAHA 55 ASN CA 55 ASN HA 140.19 . . 0.50 48 1JCAHA 56 GLU CA 56 GLU HA 140.06 . . 0.50 49 1JCAHA 57 THR CA 57 THR HA 141.74 . . 0.50 50 1JCAHA 58 GLN CA 58 GLN HA 142.75 . . 0.50 51 1JCAHA 59 THR CA 59 THR HA 142.42 . . 0.50 52 1JCAHA 60 HIS CA 60 HIS HA 143.62 . . 0.50 53 1JCAHA 61 GLN CA 61 GLN HA 146.94 . . 0.50 54 1JCAHA 62 GLN CA 62 GLN HA 146.43 . . 0.50 55 1JCAHA 63 VAL CA 63 VAL HA 146.05 . . 0.50 56 1JCAHA 65 ASN CA 65 ASN HA 144.80 . . 0.50 57 1JCAHA 66 MET CA 66 MET HA 142.44 . . 0.50 58 1JCAHA 67 SER CA 67 SER HA 140.93 . . 0.50 59 1JCAHA 68 ILE CA 68 ILE HA 142.39 . . 0.50 60 1JCAHA 69 ASN CA 69 ASN HA 143.68 . . 0.50 61 1JCAHA 70 TYR CA 70 TYR HA 141.30 . . 0.50 62 1JCAHA 72 ALA CA 72 ALA HA 141.77 . . 0.50 63 1JCAHA 73 ASN CA 73 ASN HA 143.55 . . 0.50 64 1JCAHA 74 PHE CA 74 PHE HA 140.52 . . 0.50 65 1JCAHA 75 GLN CA 75 GLN HA 139.24 . . 0.50 66 1JCAHA 76 PRO CA 76 PRO HA 145.18 . . 0.50 67 1JCAHA 77 ASN CA 77 ASN HA 141.77 . . 0.50 68 1JCAHA 79 ASN CA 79 ASN HA 142.86 . . 0.50 69 1JCAHA 80 ALA CA 80 ALA HA 144.47 . . 0.50 70 1JCAHA 81 TYR CA 81 TYR HA 141.74 . . 0.50 71 1JCAHA 82 LEU CA 82 LEU HA 142.22 . . 0.50 72 1JCAHA 83 CYS CA 83 CYS HA 141.99 . . 0.50 73 1JCAHA 84 VAL CA 84 VAL HA 142.50 . . 0.50 74 1JCAHA 85 TYR CA 85 TYR HA 145.79 . . 0.50 75 1JCAHA 87 TRP CA 87 TRP HA 146.98 . . 0.50 76 1JCAHA 88 THR CA 88 THR HA 139.86 . . 0.50 77 1JCAHA 89 VAL CA 89 VAL HA 140.78 . . 0.50 78 1JCAHA 91 PRO CA 91 PRO HA 144.95 . . 0.50 79 1JCAHA 92 LEU CA 92 LEU HA 142.34 . . 0.50 80 1JCAHA 93 VAL CA 93 VAL HA 144.44 . . 0.50 81 1JCAHA 94 GLU CA 94 GLU HA 144.79 . . 0.50 82 1JCAHA 95 TYR CA 95 TYR HA 142.49 . . 0.50 83 1JCAHA 96 TYR CA 96 TYR HA 144.48 . . 0.50 84 1JCAHA 97 ILE CA 97 ILE HA 141.07 . . 0.50 85 1JCAHA 98 VAL CA 98 VAL HA 138.23 . . 0.50 86 1JCAHA 99 ASP CA 99 ASP HA 143.92 . . 0.50 87 1JCAHA 100 SER CA 100 SER HA 140.22 . . 0.50 88 1JCAHA 101 TRP CA 101 TRP HA 141.72 . . 0.50 89 1JCAHA 103 ASN CA 103 ASN HA 144.51 . . 0.50 90 1JCAHA 104 TRP CA 104 TRP HA 143.85 . . 0.50 91 1JCAHA 105 ARG CA 105 ARG HA 144.69 . . 0.50 92 1JCAHA 107 PRO CA 107 PRO HA 144.37 . . 0.50 93 1JCAHA 109 ALA CA 109 ALA HA 142.42 . . 0.50 94 1JCAHA 110 THR CA 110 THR HA 143.70 . . 0.50 95 1JCAHA 111 PRO CA 111 PRO HA 146.18 . . 0.50 96 1JCAHA 112 LYS CA 112 LYS HA 143.02 . . 0.50 97 1JCAHA 114 THR CA 114 THR HA 142.59 . . 0.50 98 1JCAHA 115 ILE CA 115 ILE HA 142.11 . . 0.50 99 1JCAHA 116 THR CA 116 THR HA 143.72 . . 0.50 100 1JCAHA 117 VAL CA 117 VAL HA 143.11 . . 0.50 101 1JCAHA 118 ASP CA 118 ASP HA 138.74 . . 0.50 102 1JCAHA 121 THR CA 121 THR HA 143.16 . . 0.50 103 1JCAHA 122 TYR CA 122 TYR HA 144.56 . . 0.50 104 1JCAHA 123 ASP CA 123 ASP HA 143.06 . . 0.50 105 1JCAHA 124 ILE CA 124 ILE HA 143.23 . . 0.50 106 1JCAHA 125 TYR CA 125 TYR HA 143.37 . . 0.50 107 1JCAHA 126 GLU CA 126 GLU HA 142.99 . . 0.50 108 1JCAHA 127 THR CA 127 THR HA 138.43 . . 0.50 109 1JCAHA 128 LEU CA 128 LEU HA 141.07 . . 0.50 110 1JCAHA 129 ARG CA 129 ARG HA 141.33 . . 0.50 111 1JCAHA 130 VAL CA 130 VAL HA 141.66 . . 0.50 112 1JCAHA 131 ASN CA 131 ASN HA 138.85 . . 0.50 113 1JCAHA 132 GLN CA 132 GLN HA 136.82 . . 0.50 114 1JCAHA 133 PRO CA 133 PRO HA 145.05 . . 0.50 115 1JCAHA 134 SER CA 134 SER HA 140.34 . . 0.50 116 1JCAHA 135 ILE CA 135 ILE HA 147.35 . . 0.50 117 1JCAHA 136 LYS CA 136 LYS HA 138.29 . . 0.50 118 1JCAHA 138 ILE CA 138 ILE HA 143.30 . . 0.50 119 1JCAHA 139 ALA CA 139 ALA HA 142.09 . . 0.50 120 1JCAHA 140 THR CA 140 THR HA 145.80 . . 0.50 121 1JCAHA 141 PHE CA 141 PHE HA 142.67 . . 0.50 122 1JCAHA 142 LYS CA 142 LYS HA 140.91 . . 0.50 123 1JCAHA 143 GLN CA 143 GLN HA 144.12 . . 0.50 124 1JCAHA 144 TYR CA 144 TYR HA 140.77 . . 0.50 125 1JCAHA 145 TRP CA 145 TRP HA 146.47 . . 0.50 126 1JCAHA 146 SER CA 146 SER HA 146.15 . . 0.50 127 1JCAHA 147 VAL CA 147 VAL HA 142.31 . . 0.50 128 1JCAHA 148 ARG CA 148 ARG HA 141.49 . . 0.50 129 1JCAHA 149 ARG CA 149 ARG HA 142.14 . . 0.50 130 1JCAHA 150 SER CA 150 SER HA 139.97 . . 0.50 131 1JCAHA 151 LYS CA 151 LYS HA 146.56 . . 0.50 132 1JCAHA 152 ARG CA 152 ARG HA 141.73 . . 0.50 133 1JCAHA 153 THR CA 153 THR HA 137.54 . . 0.50 134 1JCAHA 154 SER CA 154 SER HA 140.21 . . 0.50 135 1JCAHA 156 THR CA 156 THR HA 142.70 . . 0.50 136 1JCAHA 157 ILE CA 157 ILE HA 139.26 . . 0.50 137 1JCAHA 158 SER CA 158 SER HA 141.56 . . 0.50 138 1JCAHA 159 VAL CA 159 VAL HA 145.46 . . 0.50 139 1JCAHA 160 SER CA 160 SER HA 146.52 . . 0.50 140 1JCAHA 161 ASN CA 161 ASN HA 148.48 . . 0.50 141 1JCAHA 162 HIS CA 162 HIS HA 148.12 . . 0.50 142 1JCAHA 163 PHE CA 163 PHE HA 147.34 . . 0.50 143 1JCAHA 164 ARG CA 164 ARG HA 147.78 . . 0.50 144 1JCAHA 165 ALA CA 165 ALA HA 147.18 . . 0.50 145 1JCAHA 166 TRP CA 166 TRP HA 148.11 . . 0.50 146 1JCAHA 167 GLU CA 167 GLU HA 147.27 . . 0.50 147 1JCAHA 168 ASN CA 168 ASN HA 148.27 . . 0.50 148 1JCAHA 169 LEU CA 169 LEU HA 140.28 . . 0.50 149 1JCAHA 171 MET CA 171 MET HA 142.00 . . 0.50 150 1JCAHA 172 ASN CA 172 ASN HA 143.35 . . 0.50 151 1JCAHA 173 MET CA 173 MET HA 139.83 . . 0.50 152 1JCAHA 175 LYS CA 175 LYS HA 142.43 . . 0.50 153 1JCAHA 176 MET CA 176 MET HA 142.49 . . 0.50 154 1JCAHA 177 TYR CA 177 TYR HA 144.65 . . 0.50 155 1JCAHA 178 GLU CA 178 GLU HA 142.97 . . 0.50 156 1JCAHA 179 VAL CA 179 VAL HA 144.47 . . 0.50 157 1JCAHA 180 ALA CA 180 ALA HA 140.72 . . 0.50 158 1JCAHA 181 LEU CA 181 LEU HA 141.03 . . 0.50 159 1JCAHA 182 THR CA 182 THR HA 143.18 . . 0.50 160 1JCAHA 183 VAL CA 183 VAL HA 143.25 . . 0.50 161 1JCAHA 184 GLU CA 184 GLU HA 145.78 . . 0.50 162 1JCAHA 186 TYR CA 186 TYR HA 143.02 . . 0.50 163 1JCAHA 187 GLN CA 187 GLN HA 139.15 . . 0.50 164 1JCAHA 188 SER CA 188 SER HA 138.90 . . 0.50 165 1JCAHA 189 SER CA 189 SER HA 144.79 . . 0.50 166 1JCAHA 191 SER CA 191 SER HA 140.70 . . 0.50 167 1JCAHA 192 ALA CA 192 ALA HA 144.12 . . 0.50 168 1JCAHA 193 ASN CA 193 ASN HA 142.60 . . 0.50 169 1JCAHA 194 VAL CA 194 VAL HA 138.97 . . 0.50 170 1JCAHA 195 TYR CA 195 TYR HA 141.35 . . 0.50 171 1JCAHA 196 SER CA 196 SER HA 141.19 . . 0.50 172 1JCAHA 197 ASN CA 197 ASN HA 145.85 . . 0.50 173 1JCAHA 198 THR CA 198 THR HA 142.17 . . 0.50 174 1JCAHA 199 LEU CA 199 LEU HA 140.81 . . 0.50 175 1JCAHA 200 ARG CA 200 ARG HA 141.21 . . 0.50 176 1JCAHA 201 ILE CA 201 ILE HA 141.40 . . 0.50 177 1JCAHA 202 ASN CA 202 ASN HA 137.49 . . 0.50 178 1JCAHA 204 ASN CA 204 ASN HA 144.51 . . 0.50 179 1JCAHA 205 PRO CA 205 PRO HA 145.84 . . 0.50 180 1JCAHA 206 LEU CA 206 LEU HA 144.82 . . 0.50 181 1JCAHA 207 SER CA 207 SER HA 140.41 . . 0.50 stop_ save_ save_1JCaCb _Saveframe_category coupling_constants _Details 'Ca evolution time typically 70-90ms' loop_ _Experiment_label '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 800 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCACB 1 MET CA 1 MET CB 32.53 . . 0.50 2 1JCACB 2 ILE CA 2 ILE CB 34.57 . . 0.50 3 1JCACB 3 VAL CA 3 VAL CB 34.08 . . 0.50 4 1JCACB 4 THR CA 4 THR CB 38.41 . . 0.50 5 1JCACB 5 ASP CA 5 ASP CB 33.07 . . 0.50 6 1JCACB 6 ASN CA 6 ASN CB 36.26 . . 0.50 7 1JCACB 7 SER CA 7 SER CB 36.02 . . 0.50 8 1JCACB 8 ILE CA 8 ILE CB 34.55 . . 0.50 9 1JCACB 10 ASN CA 10 ASN CB 33.23 . . 0.50 10 1JCACB 11 HIS CA 11 HIS CB 35.47 . . 0.50 11 1JCACB 12 ASP CA 12 ASP CB 41.46 . . 0.50 12 1JCACB 14 TYR CA 14 TYR CB 33.36 . . 0.50 13 1JCACB 15 ASP CA 15 ASP CB 34.81 . . 0.50 14 1JCACB 16 TYR CA 16 TYR CB 31.78 . . 0.50 15 1JCACB 17 GLU CA 17 GLU CB 32.25 . . 0.50 16 1JCACB 18 PHE CA 18 PHE CB 34.19 . . 0.50 17 1JCACB 19 TRP CA 19 TRP CB 33.61 . . 0.50 18 1JCACB 20 LYS CA 20 LYS CB 32.28 . . 0.50 19 1JCACB 21 ASP CA 21 ASP CB 37.02 . . 0.50 20 1JCACB 22 SER CA 22 SER CB 41.85 . . 0.50 21 1JCACB 25 SER CA 25 SER CB 35.78 . . 0.50 22 1JCACB 27 THR CA 27 THR CB 36.26 . . 0.50 23 1JCACB 28 MET CA 28 MET CB 34.78 . . 0.50 24 1JCACB 29 ILE CA 29 ILE CB 35.38 . . 0.50 25 1JCACB 30 LEU CA 30 LEU CB 35.40 . . 0.50 26 1JCACB 31 ASN CA 31 ASN CB 35.73 . . 0.50 27 1JCACB 32 HIS CA 32 HIS CB 32.73 . . 0.50 28 1JCACB 35 THR CA 35 THR CB 34.68 . . 0.50 29 1JCACB 36 PHE CA 36 PHE CB 31.09 . . 0.50 30 1JCACB 37 SER CA 37 SER CB 38.37 . . 0.50 31 1JCACB 38 ALA CA 38 ALA CB 33.29 . . 0.50 32 1JCACB 39 GLN CA 39 GLN CB 33.39 . . 0.50 33 1JCACB 40 TRP CA 40 TRP CB 33.90 . . 0.50 34 1JCACB 41 ASN CA 41 ASN CB 32.95 . . 0.50 35 1JCACB 42 ASN CA 42 ASN CB 39.64 . . 0.50 36 1JCACB 43 VAL CA 43 VAL CB 32.87 . . 0.50 37 1JCACB 44 ASN CA 44 ASN CB 33.52 . . 0.50 38 1JCACB 45 ASN CA 45 ASN CB 33.14 . . 0.50 39 1JCACB 46 ILE CA 46 ILE CB 33.59 . . 0.50 40 1JCACB 47 LEU CA 47 LEU CB 35.15 . . 0.50 41 1JCACB 48 PHE CA 48 PHE CB 33.59 . . 0.50 42 1JCACB 49 ARG CA 49 ARG CB 32.42 . . 0.50 43 1JCACB 50 LYS CA 50 LYS CB 35.02 . . 0.50 44 1JCACB 52 LYS CA 52 LYS CB 33.88 . . 0.50 45 1JCACB 53 LYS CA 53 LYS CB 34.40 . . 0.50 46 1JCACB 54 PHE CA 54 PHE CB 32.96 . . 0.50 47 1JCACB 55 ASN CA 55 ASN CB 40.03 . . 0.50 48 1JCACB 56 GLU CA 56 GLU CB 36.80 . . 0.50 49 1JCACB 57 THR CA 57 THR CB 35.50 . . 0.50 50 1JCACB 58 GLN CA 58 GLN CB 30.12 . . 0.50 51 1JCACB 59 THR CA 59 THR CB 35.97 . . 0.50 52 1JCACB 60 HIS CA 60 HIS CB 33.69 . . 0.50 53 1JCACB 61 GLN CA 61 GLN CB 33.40 . . 0.50 54 1JCACB 62 GLN CA 62 GLN CB 33.35 . . 0.50 55 1JCACB 63 VAL CA 63 VAL CB 33.01 . . 0.50 56 1JCACB 65 ASN CA 65 ASN CB 35.39 . . 0.50 57 1JCACB 66 MET CA 66 MET CB 31.93 . . 0.50 58 1JCACB 67 SER CA 67 SER CB 37.99 . . 0.50 59 1JCACB 68 ILE CA 68 ILE CB 35.19 . . 0.50 60 1JCACB 69 ASN CA 69 ASN CB 35.01 . . 0.50 61 1JCACB 70 TYR CA 70 TYR CB 32.09 . . 0.50 62 1JCACB 72 ALA CA 72 ALA CB 33.19 . . 0.50 63 1JCACB 73 ASN CA 73 ASN CB 36.38 . . 0.50 64 1JCACB 74 PHE CA 74 PHE CB 35.42 . . 0.50 65 1JCACB 76 PRO CA 76 PRO CB 32.11 . . 0.50 66 1JCACB 77 ASN CA 77 ASN CB 39.05 . . 0.50 67 1JCACB 79 ASN CA 79 ASN CB 37.14 . . 0.50 68 1JCACB 80 ALA CA 80 ALA CB 33.95 . . 0.50 69 1JCACB 81 TYR CA 81 TYR CB 33.31 . . 0.50 70 1JCACB 82 LEU CA 82 LEU CB 36.15 . . 0.50 71 1JCACB 83 CYS CA 83 CYS CB 33.68 . . 0.50 72 1JCACB 84 VAL CA 84 VAL CB 35.70 . . 0.50 73 1JCACB 87 TRP CA 87 TRP CB 32.75 . . 0.50 74 1JCACB 88 THR CA 88 THR CB 35.74 . . 0.50 75 1JCACB 89 VAL CA 89 VAL CB 33.13 . . 0.50 76 1JCACB 91 PRO CA 91 PRO CB 30.13 . . 0.50 77 1JCACB 92 LEU CA 92 LEU CB 33.86 . . 0.50 78 1JCACB 93 VAL CA 93 VAL CB 33.48 . . 0.50 79 1JCACB 94 GLU CA 94 GLU CB 35.58 . . 0.50 80 1JCACB 95 TYR CA 95 TYR CB 32.89 . . 0.50 81 1JCACB 96 TYR CA 96 TYR CB 32.40 . . 0.50 82 1JCACB 97 ILE CA 97 ILE CB 36.77 . . 0.50 83 1JCACB 98 VAL CA 98 VAL CB 36.84 . . 0.50 84 1JCACB 99 ASP CA 99 ASP CB 35.62 . . 0.50 85 1JCACB 100 SER CA 100 SER CB 41.59 . . 0.50 86 1JCACB 101 TRP CA 101 TRP CB 34.61 . . 0.50 87 1JCACB 103 ASN CA 103 ASN CB 36.86 . . 0.50 88 1JCACB 104 TRP CA 104 TRP CB 34.05 . . 0.50 89 1JCACB 107 PRO CA 107 PRO CB 33.29 . . 0.50 90 1JCACB 109 ALA CA 109 ALA CB 34.71 . . 0.50 91 1JCACB 111 PRO CA 111 PRO CB 31.40 . . 0.50 92 1JCACB 112 LYS CA 112 LYS CB 34.40 . . 0.50 93 1JCACB 114 THR CA 114 THR CB 36.60 . . 0.50 94 1JCACB 115 ILE CA 115 ILE CB 33.89 . . 0.50 95 1JCACB 116 THR CA 116 THR CB 39.17 . . 0.50 96 1JCACB 117 VAL CA 117 VAL CB 32.98 . . 0.50 97 1JCACB 118 ASP CA 118 ASP CB 40.10 . . 0.50 98 1JCACB 121 THR CA 121 THR CB 37.00 . . 0.50 99 1JCACB 122 TYR CA 122 TYR CB 33.58 . . 0.50 100 1JCACB 123 ASP CA 123 ASP CB 33.69 . . 0.50 101 1JCACB 124 ILE CA 124 ILE CB 34.81 . . 0.50 102 1JCACB 125 TYR CA 125 TYR CB 31.43 . . 0.50 103 1JCACB 126 GLU CA 126 GLU CB 34.07 . . 0.50 104 1JCACB 127 THR CA 127 THR CB 37.54 . . 0.50 105 1JCACB 128 LEU CA 128 LEU CB 32.75 . . 0.50 106 1JCACB 129 ARG CA 129 ARG CB 34.57 . . 0.50 107 1JCACB 130 VAL CA 130 VAL CB 35.14 . . 0.50 108 1JCACB 131 ASN CA 131 ASN CB 41.13 . . 0.50 109 1JCACB 133 PRO CA 133 PRO CB 32.03 . . 0.50 110 1JCACB 135 ILE CA 135 ILE CB 33.06 . . 0.50 111 1JCACB 136 LYS CA 136 LYS CB 37.70 . . 0.50 112 1JCACB 138 ILE CA 138 ILE CB 34.72 . . 0.50 113 1JCACB 139 ALA CA 139 ALA CB 33.64 . . 0.50 114 1JCACB 140 THR CA 140 THR CB 39.06 . . 0.50 115 1JCACB 141 PHE CA 141 PHE CB 30.58 . . 0.50 116 1JCACB 142 LYS CA 142 LYS CB 34.00 . . 0.50 117 1JCACB 143 GLN CA 143 GLN CB 35.23 . . 0.50 118 1JCACB 144 TYR CA 144 TYR CB 35.99 . . 0.50 119 1JCACB 145 TRP CA 145 TRP CB 31.90 . . 0.50 120 1JCACB 146 SER CA 146 SER CB 41.66 . . 0.50 121 1JCACB 147 VAL CA 147 VAL CB 34.88 . . 0.50 122 1JCACB 148 ARG CA 148 ARG CB 32.61 . . 0.50 123 1JCACB 151 LYS CA 151 LYS CB 33.19 . . 0.50 124 1JCACB 152 ARG CA 152 ARG CB 32.96 . . 0.50 125 1JCACB 153 THR CA 153 THR CB 41.80 . . 0.50 126 1JCACB 154 SER CA 154 SER CB 37.32 . . 0.50 127 1JCACB 156 THR CA 156 THR CB 36.61 . . 0.50 128 1JCACB 157 ILE CA 157 ILE CB 35.59 . . 0.50 129 1JCACB 158 SER CA 158 SER CB 46.39 . . 0.50 130 1JCACB 159 VAL CA 159 VAL CB 32.82 . . 0.50 131 1JCACB 160 SER CA 160 SER CB 41.36 . . 0.50 132 1JCACB 161 ASN CA 161 ASN CB 34.38 . . 0.50 133 1JCACB 162 HIS CA 162 HIS CB 32.87 . . 0.50 134 1JCACB 163 PHE CA 163 PHE CB 34.34 . . 0.50 135 1JCACB 164 ARG CA 164 ARG CB 32.98 . . 0.50 136 1JCACB 165 ALA CA 165 ALA CB 33.71 . . 0.50 137 1JCACB 166 TRP CA 166 TRP CB 33.13 . . 0.50 138 1JCACB 167 GLU CA 167 GLU CB 32.33 . . 0.50 139 1JCACB 168 ASN CA 168 ASN CB 35.30 . . 0.50 140 1JCACB 169 LEU CA 169 LEU CB 36.21 . . 0.50 141 1JCACB 171 MET CA 171 MET CB 36.37 . . 0.50 142 1JCACB 172 ASN CA 172 ASN CB 34.06 . . 0.50 143 1JCACB 173 MET CA 173 MET CB 33.72 . . 0.50 144 1JCACB 175 LYS CA 175 LYS CB 34.67 . . 0.50 145 1JCACB 176 MET CA 176 MET CB 33.12 . . 0.50 146 1JCACB 177 TYR CA 177 TYR CB 31.63 . . 0.50 147 1JCACB 178 GLU CA 178 GLU CB 29.20 . . 0.50 148 1JCACB 179 VAL CA 179 VAL CB 34.63 . . 0.50 149 1JCACB 180 ALA CA 180 ALA CB 32.81 . . 0.50 150 1JCACB 181 LEU CA 181 LEU CB 35.17 . . 0.50 151 1JCACB 182 THR CA 182 THR CB 33.69 . . 0.50 152 1JCACB 183 VAL CA 183 VAL CB 35.92 . . 0.50 153 1JCACB 184 GLU CA 184 GLU CB 33.31 . . 0.50 154 1JCACB 186 TYR CA 186 TYR CB 34.72 . . 0.50 155 1JCACB 187 GLN CA 187 GLN CB 38.20 . . 0.50 156 1JCACB 188 SER CA 188 SER CB 37.07 . . 0.50 157 1JCACB 189 SER CA 189 SER CB 38.06 . . 0.50 158 1JCACB 191 SER CA 191 SER CB 36.92 . . 0.50 159 1JCACB 192 ALA CA 192 ALA CB 34.40 . . 0.50 160 1JCACB 193 ASN CA 193 ASN CB 38.16 . . 0.50 161 1JCACB 194 VAL CA 194 VAL CB 37.33 . . 0.50 162 1JCACB 195 TYR CA 195 TYR CB 33.47 . . 0.50 163 1JCACB 196 SER CA 196 SER CB 40.15 . . 0.50 164 1JCACB 197 ASN CA 197 ASN CB 39.64 . . 0.50 165 1JCACB 198 THR CA 198 THR CB 37.82 . . 0.50 166 1JCACB 199 LEU CA 199 LEU CB 35.44 . . 0.50 167 1JCACB 200 ARG CA 200 ARG CB 34.26 . . 0.50 168 1JCACB 201 ILE CA 201 ILE CB 35.42 . . 0.50 169 1JCACB 202 ASN CA 202 ASN CB 41.72 . . 0.50 170 1JCACB 205 PRO CA 205 PRO CB 31.35 . . 0.50 171 1JCACB 206 LEU CA 206 LEU CB 33.14 . . 0.50 stop_ save_