data_15909 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1J coupling constants related to the Ca carbons in DFPase from Loligo vulgaris ; _BMRB_accession_number 15909 _BMRB_flat_file_name bmr15909.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" 780 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' 15908 '1J coupling constants related to the Ca carbons in Xylanase' 5618 'Backbone 1H, 13C, 15N and Side Chain 13C Chemical Shift Assignments for DFPase from Loligo vulgaris' 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_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 Diisopropylfluorophosphatase _Enzyme_commission_number 3.1.8.2 loop_ _Mol_system_component_name _Mol_label protein $DFPase 'CALCIUM ION, 1' $CA 'CALCIUM ION, 2' $CA stop_ _System_molecular_weight 35161.4 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function hydrolase stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DFPase _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common DFPase _Molecular_mass 35081.3 _Mol_thiol_state 'all free' loop_ _Biological_function hydrolase stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 316 _Mol_residue_sequence ; GSMEIPVIEPLFTKVTEDIP GAEGPVFDKNGDFYIVAPEV EVNGKPAGEILRIDLKTGKK TVICKPEVNGYGGIPAGCQC DRDANQLFVADMRLGLLVVQ TDGTFEEIAKKDSEGRRMQG CNDCAFDYEGNLWITAPAGE VAPADYTRSMQEKFGSIYCF TTDGQMIQVDTAFQFPNGIA VRHMNDGRPYQLIVAETPTK KLWSYDIKGPAKIENKKVWG HIPGTHEGGADGMDFDEDNN LLVANWGSSHIEVFGPDGGQ PKMRIRCPFEKPSNLHFKPQ TKTIFVTEHENNAVWKFEWQ RNGKKQYCETLKFGIF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 1 MET 4 2 GLU 5 3 ILE 6 4 PRO 7 5 VAL 8 6 ILE 9 7 GLU 10 8 PRO 11 9 LEU 12 10 PHE 13 11 THR 14 12 LYS 15 13 VAL 16 14 THR 17 15 GLU 18 16 ASP 19 17 ILE 20 18 PRO 21 19 GLY 22 20 ALA 23 21 GLU 24 22 GLY 25 23 PRO 26 24 VAL 27 25 PHE 28 26 ASP 29 27 LYS 30 28 ASN 31 29 GLY 32 30 ASP 33 31 PHE 34 32 TYR 35 33 ILE 36 34 VAL 37 35 ALA 38 36 PRO 39 37 GLU 40 38 VAL 41 39 GLU 42 40 VAL 43 41 ASN 44 42 GLY 45 43 LYS 46 44 PRO 47 45 ALA 48 46 GLY 49 47 GLU 50 48 ILE 51 49 LEU 52 50 ARG 53 51 ILE 54 52 ASP 55 53 LEU 56 54 LYS 57 55 THR 58 56 GLY 59 57 LYS 60 58 LYS 61 59 THR 62 60 VAL 63 61 ILE 64 62 CYS 65 63 LYS 66 64 PRO 67 65 GLU 68 66 VAL 69 67 ASN 70 68 GLY 71 69 TYR 72 70 GLY 73 71 GLY 74 72 ILE 75 73 PRO 76 74 ALA 77 75 GLY 78 76 CYS 79 77 GLN 80 78 CYS 81 79 ASP 82 80 ARG 83 81 ASP 84 82 ALA 85 83 ASN 86 84 GLN 87 85 LEU 88 86 PHE 89 87 VAL 90 88 ALA 91 89 ASP 92 90 MET 93 91 ARG 94 92 LEU 95 93 GLY 96 94 LEU 97 95 LEU 98 96 VAL 99 97 VAL 100 98 GLN 101 99 THR 102 100 ASP 103 101 GLY 104 102 THR 105 103 PHE 106 104 GLU 107 105 GLU 108 106 ILE 109 107 ALA 110 108 LYS 111 109 LYS 112 110 ASP 113 111 SER 114 112 GLU 115 113 GLY 116 114 ARG 117 115 ARG 118 116 MET 119 117 GLN 120 118 GLY 121 119 CYS 122 120 ASN 123 121 ASP 124 122 CYS 125 123 ALA 126 124 PHE 127 125 ASP 128 126 TYR 129 127 GLU 130 128 GLY 131 129 ASN 132 130 LEU 133 131 TRP 134 132 ILE 135 133 THR 136 134 ALA 137 135 PRO 138 136 ALA 139 137 GLY 140 138 GLU 141 139 VAL 142 140 ALA 143 141 PRO 144 142 ALA 145 143 ASP 146 144 TYR 147 145 THR 148 146 ARG 149 147 SER 150 148 MET 151 149 GLN 152 150 GLU 153 151 LYS 154 152 PHE 155 153 GLY 156 154 SER 157 155 ILE 158 156 TYR 159 157 CYS 160 158 PHE 161 159 THR 162 160 THR 163 161 ASP 164 162 GLY 165 163 GLN 166 164 MET 167 165 ILE 168 166 GLN 169 167 VAL 170 168 ASP 171 169 THR 172 170 ALA 173 171 PHE 174 172 GLN 175 173 PHE 176 174 PRO 177 175 ASN 178 176 GLY 179 177 ILE 180 178 ALA 181 179 VAL 182 180 ARG 183 181 HIS 184 182 MET 185 183 ASN 186 184 ASP 187 185 GLY 188 186 ARG 189 187 PRO 190 188 TYR 191 189 GLN 192 190 LEU 193 191 ILE 194 192 VAL 195 193 ALA 196 194 GLU 197 195 THR 198 196 PRO 199 197 THR 200 198 LYS 201 199 LYS 202 200 LEU 203 201 TRP 204 202 SER 205 203 TYR 206 204 ASP 207 205 ILE 208 206 LYS 209 207 GLY 210 208 PRO 211 209 ALA 212 210 LYS 213 211 ILE 214 212 GLU 215 213 ASN 216 214 LYS 217 215 LYS 218 216 VAL 219 217 TRP 220 218 GLY 221 219 HIS 222 220 ILE 223 221 PRO 224 222 GLY 225 223 THR 226 224 HIS 227 225 GLU 228 226 GLY 229 227 GLY 230 228 ALA 231 229 ASP 232 230 GLY 233 231 MET 234 232 ASP 235 233 PHE 236 234 ASP 237 235 GLU 238 236 ASP 239 237 ASN 240 238 ASN 241 239 LEU 242 240 LEU 243 241 VAL 244 242 ALA 245 243 ASN 246 244 TRP 247 245 GLY 248 246 SER 249 247 SER 250 248 HIS 251 249 ILE 252 250 GLU 253 251 VAL 254 252 PHE 255 253 GLY 256 254 PRO 257 255 ASP 258 256 GLY 259 257 GLY 260 258 GLN 261 259 PRO 262 260 LYS 263 261 MET 264 262 ARG 265 263 ILE 266 264 ARG 267 265 CYS 268 266 PRO 269 267 PHE 270 268 GLU 271 269 LYS 272 270 PRO 273 271 SER 274 272 ASN 275 273 LEU 276 274 HIS 277 275 PHE 278 276 LYS 279 277 PRO 280 278 GLN 281 279 THR 282 280 LYS 283 281 THR 284 282 ILE 285 283 PHE 286 284 VAL 287 285 THR 288 286 GLU 289 287 HIS 290 288 GLU 291 289 ASN 292 290 ASN 293 291 ALA 294 292 VAL 295 293 TRP 296 294 LYS 297 295 PHE 298 296 GLU 299 297 TRP 300 298 GLN 301 299 ARG 302 300 ASN 303 301 GLY 304 302 LYS 305 303 LYS 306 304 GLN 307 305 TYR 308 306 CYS 309 307 GLU 310 308 THR 311 309 LEU 312 310 LYS 313 311 PHE 314 312 GLY 315 313 ILE 316 314 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 16584 DFPase 100.00 316 100.00 100.00 0.00e+00 PDB 1E1A "Crystal Structure Of Dfpase From Loligo Vulgaris" 99.37 314 100.00 100.00 0.00e+00 PDB 1PJX "0.85 Angstrom Structure Of Squid Ganglion Dfpase" 99.37 314 100.00 100.00 0.00e+00 PDB 2GVU "Crystal Structure Of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229n N120D" 99.37 314 99.36 100.00 0.00e+00 PDB 2GVV "Structure Of Diisopropyl Fluorophosphatase (Dfpase) In Complex With Dicyclopentylphosphoroamidate (Dcppa)" 99.37 314 100.00 100.00 0.00e+00 PDB 2GVW "Structure Of Diisopropyl Fluorophosphatase (Dfpase) Holoenzyme (Rt)" 99.37 314 100.00 100.00 0.00e+00 PDB 2GVX "Structure Of Diisopropyl Fluorophosphatase (Dfpase), Mutant D229n N175D" 99.37 314 99.36 100.00 0.00e+00 PDB 2IAO "Crystal Structure Of Squid Ganglion Dfpase E37q Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAP "Crystal Structure Of Squid Ganglion Dfpase E21q Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAQ "Crystal Structure Of Squid Ganglion Dfpase S271a Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAR "Crystal Structure Of Squid Ganglion Dfpase W244h Mutant" 98.73 312 99.68 99.68 0.00e+00 PDB 2IAS "Crystal Structure Of Squid Ganglion Dfpase W244f Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAT "Crystal Structure Of Squid Ganglion Dfpase W244l Mutant" 98.73 312 99.68 99.68 0.00e+00 PDB 2IAU "Crystal Structure Of Squid Ganglion Dfpase W244y Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAV "Crystal Structure Of Squid Ganglion Dfpase H287a Mutant" 98.73 312 99.68 99.68 0.00e+00 PDB 2IAW "Crystal Structure Of Squid Ganglion Dfpase N175d Mutant" 98.73 312 99.68 100.00 0.00e+00 PDB 2IAX "Crystal Structure Of Squid Ganglion Dfpase D232s Mutant" 98.73 312 99.68 99.68 0.00e+00 PDB 3BYC "Joint Neutron And X-Ray Structure Of Diisopropyl Fluorophosphatase. Deuterium Occupancies Are 1-Q, Where Q Is Occupancy Of H" 99.37 314 100.00 100.00 0.00e+00 PDB 3HLH "Diisopropyl Fluorophosphatase (Dfpase), Active Site Mutants" 99.37 314 98.73 98.73 0.00e+00 PDB 3HLI "Diisopropyl Fluorophosphatase (Dfpase), Active Site Mutants" 99.37 314 98.73 99.04 0.00e+00 PDB 3KGG "X-Ray Structure Of Perdeuterated Diisopropyl Fluorophosphata (Dfpase): Perdeuteration Of Proteins For Neutron Diffractio" 99.37 314 100.00 100.00 0.00e+00 PDB 3LI3 "Diisopropyl Fluorophosphatase (Dfpase), D121e Mutant" 99.37 314 99.68 100.00 0.00e+00 PDB 3LI4 "Diisopropyl Fluorophosphatase (Dfpase), N120d,N175d,D229n Mutant" 99.37 314 99.04 100.00 0.00e+00 PDB 3LI5 "Diisopropyl Fluorophosphatase (Dfpase), E21q,N120d,N175d,D229n Mutant" 99.37 314 98.73 100.00 0.00e+00 PDB 3O4P "Dfpase At 0.85 Angstrom Resolution (h Atoms Included)" 99.37 314 100.00 100.00 0.00e+00 SP Q7SIG4 "RecName: Full=Diisopropyl-fluorophosphatase; Short=DFPase" 99.37 314 100.00 100.00 0.00e+00 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 16:24:00 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? 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 $DFPase 'Loligo vulgaris' 6622 Eukaryota Metazoa Loligo vulgaris 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 $DFPase 'recombinant technology' . Escherichia coli BL21(DE3) pKKHisND 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 $DFPase 1.6 mM '[U-95% 13C; U-95% 15N]' 'calcium chloride' 5 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_ save_triply_labeled _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DFPase 0.75 mM '[U-95% 13C; U-95% 15N; 90% 2H]' 'calcium chloride' 5 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 DRX _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 $triply_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 $triply_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 $triply_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 $triply_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_[15N,1H]-TROSY-HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled [15N,1H]-TROSY-HNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_[15N,1H]-TROSY-iHNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled [15N,1H]-TROSY-iHNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_[15N,1H]-TROSY-HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled [15N,1H]-TROSY-HN(CO)CA' _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 6.5 . pH pressure 1 . atm temperature 301 . 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 3 MET CA 3 MET C 52.45 . . 0.50 2 1JCACO 4 GLU CA 4 GLU C 52.37 . . 0.50 3 1JCACO 6 PRO CA 6 PRO C 54.21 . . 0.50 4 1JCACO 7 VAL CA 7 VAL C 53.31 . . 0.50 5 1JCACO 10 PRO CA 10 PRO C 51.51 . . 0.50 6 1JCACO 11 LEU CA 11 LEU C 52.11 . . 0.50 7 1JCACO 12 PHE CA 12 PHE C 52.19 . . 0.50 8 1JCACO 13 THR CA 13 THR C 51.84 . . 0.50 9 1JCACO 14 LYS CA 14 LYS C 52.64 . . 0.50 10 1JCACO 15 VAL CA 15 VAL C 53.50 . . 0.50 11 1JCACO 16 THR CA 16 THR C 50.44 . . 0.50 12 1JCACO 17 GLU CA 17 GLU C 51.43 . . 0.50 13 1JCACO 18 ASP CA 18 ASP C 52.59 . . 0.50 14 1JCACO 20 PRO CA 20 PRO C 55.06 . . 0.50 15 1JCACO 21 GLY CA 21 GLY C 51.09 . . 0.50 16 1JCACO 23 GLU CA 23 GLU C 50.46 . . 0.50 17 1JCACO 26 VAL CA 26 VAL C 52.30 . . 0.50 18 1JCACO 28 ASP CA 28 ASP C 51.91 . . 0.50 19 1JCACO 29 LYS CA 29 LYS C 51.76 . . 0.50 20 1JCACO 30 ASN CA 30 ASN C 52.39 . . 0.50 21 1JCACO 31 GLY CA 31 GLY C 50.42 . . 0.50 22 1JCACO 32 ASP CA 32 ASP C 51.44 . . 0.50 23 1JCACO 39 GLU CA 39 GLU C 51.92 . . 0.50 24 1JCACO 40 VAL CA 40 VAL C 52.86 . . 0.50 25 1JCACO 41 GLU CA 41 GLU C 52.29 . . 0.50 26 1JCACO 43 ASN CA 43 ASN C 53.12 . . 0.50 27 1JCACO 46 PRO CA 46 PRO C 54.64 . . 0.50 28 1JCACO 47 ALA CA 47 ALA C 52.09 . . 0.50 29 1JCACO 48 GLY CA 48 GLY C 51.57 . . 0.50 30 1JCACO 53 ILE CA 53 ILE C 52.93 . . 0.50 31 1JCACO 54 ASP CA 54 ASP C 53.17 . . 0.50 32 1JCACO 55 LEU CA 55 LEU C 52.83 . . 0.50 33 1JCACO 56 LYS CA 56 LYS C 52.33 . . 0.50 34 1JCACO 57 THR CA 57 THR C 53.99 . . 0.50 35 1JCACO 59 LYS CA 59 LYS C 52.47 . . 0.50 36 1JCACO 60 LYS CA 60 LYS C 53.09 . . 0.50 37 1JCACO 61 THR CA 61 THR C 51.66 . . 0.50 38 1JCACO 62 VAL CA 62 VAL C 52.86 . . 0.50 39 1JCACO 63 ILE CA 63 ILE C 54.18 . . 0.50 40 1JCACO 64 CYS CA 64 CYS C 53.74 . . 0.50 41 1JCACO 66 PRO CA 66 PRO C 53.83 . . 0.50 42 1JCACO 67 GLU CA 67 GLU C 52.27 . . 0.50 43 1JCACO 68 VAL CA 68 VAL C 53.01 . . 0.50 44 1JCACO 69 ASN CA 69 ASN C 52.84 . . 0.50 45 1JCACO 71 TYR CA 71 TYR C 53.15 . . 0.50 46 1JCACO 72 GLY CA 72 GLY C 51.02 . . 0.50 47 1JCACO 79 GLN CA 79 GLN C 51.68 . . 0.50 48 1JCACO 80 CYS CA 80 CYS C 52.44 . . 0.50 49 1JCACO 81 ASP CA 81 ASP C 51.21 . . 0.50 50 1JCACO 82 ARG CA 82 ARG C 52.45 . . 0.50 51 1JCACO 83 ASP CA 83 ASP C 53.24 . . 0.50 52 1JCACO 84 ALA CA 84 ALA C 50.75 . . 0.50 53 1JCACO 85 ASN CA 85 ASN C 53.04 . . 0.50 54 1JCACO 86 GLN CA 86 GLN C 50.98 . . 0.50 55 1JCACO 95 GLY CA 95 GLY C 53.71 . . 0.50 56 1JCACO 99 VAL CA 99 VAL C 53.27 . . 0.50 57 1JCACO 100 GLN CA 100 GLN C 51.16 . . 0.50 58 1JCACO 101 THR CA 101 THR C 52.98 . . 0.50 59 1JCACO 102 ASP CA 102 ASP C 53.53 . . 0.50 60 1JCACO 103 GLY CA 103 GLY C 51.75 . . 0.50 61 1JCACO 104 THR CA 104 THR C 52.14 . . 0.50 62 1JCACO 105 PHE CA 105 PHE C 53.35 . . 0.50 63 1JCACO 106 GLU CA 106 GLU C 51.42 . . 0.50 64 1JCACO 107 GLU CA 107 GLU C 51.74 . . 0.50 65 1JCACO 108 ILE CA 108 ILE C 53.59 . . 0.50 66 1JCACO 110 LYS CA 110 LYS C 52.26 . . 0.50 67 1JCACO 111 LYS CA 111 LYS C 51.19 . . 0.50 68 1JCACO 112 ASP CA 112 ASP C 51.80 . . 0.50 69 1JCACO 114 GLU CA 114 GLU C 51.93 . . 0.50 70 1JCACO 115 GLY CA 115 GLY C 52.18 . . 0.50 71 1JCACO 116 ARG CA 116 ARG C 51.46 . . 0.50 72 1JCACO 117 ARG CA 117 ARG C 51.85 . . 0.50 73 1JCACO 119 GLN CA 119 GLN C 51.45 . . 0.50 74 1JCACO 125 ALA CA 125 ALA C 52.97 . . 0.50 75 1JCACO 127 ASP CA 127 ASP C 51.13 . . 0.50 76 1JCACO 128 TYR CA 128 TYR C 52.87 . . 0.50 77 1JCACO 129 GLU CA 129 GLU C 52.12 . . 0.50 78 1JCACO 137 PRO CA 137 PRO C 52.23 . . 0.50 79 1JCACO 138 ALA CA 138 ALA C 50.54 . . 0.50 80 1JCACO 139 GLY CA 139 GLY C 50.34 . . 0.50 81 1JCACO 140 GLU CA 140 GLU C 52.00 . . 0.50 82 1JCACO 141 VAL CA 141 VAL C 52.88 . . 0.50 83 1JCACO 143 PRO CA 143 PRO C 52.38 . . 0.50 84 1JCACO 144 ALA CA 144 ALA C 51.08 . . 0.50 85 1JCACO 145 ASP CA 145 ASP C 51.73 . . 0.50 86 1JCACO 146 TYR CA 146 TYR C 53.72 . . 0.50 87 1JCACO 147 THR CA 147 THR C 52.57 . . 0.50 88 1JCACO 150 MET CA 150 MET C 52.81 . . 0.50 89 1JCACO 151 GLN CA 151 GLN C 53.22 . . 0.50 90 1JCACO 152 GLU CA 152 GLU C 52.03 . . 0.50 91 1JCACO 154 PHE CA 154 PHE C 53.06 . . 0.50 92 1JCACO 160 PHE CA 160 PHE C 52.36 . . 0.50 93 1JCACO 161 THR CA 161 THR C 52.39 . . 0.50 94 1JCACO 162 THR CA 162 THR C 52.92 . . 0.50 95 1JCACO 163 ASP CA 163 ASP C 52.41 . . 0.50 96 1JCACO 164 GLY CA 164 GLY C 52.61 . . 0.50 97 1JCACO 165 GLN CA 165 GLN C 52.54 . . 0.50 98 1JCACO 167 ILE CA 167 ILE C 53.30 . . 0.50 99 1JCACO 169 VAL CA 169 VAL C 52.98 . . 0.50 100 1JCACO 171 THR CA 171 THR C 50.43 . . 0.50 101 1JCACO 172 ALA CA 172 ALA C 52.03 . . 0.50 102 1JCACO 173 PHE CA 173 PHE C 51.02 . . 0.50 103 1JCACO 174 GLN CA 174 GLN C 51.31 . . 0.50 104 1JCACO 182 ARG CA 182 ARG C 51.21 . . 0.50 105 1JCACO 183 HIS CA 183 HIS C 51.75 . . 0.50 106 1JCACO 186 ASP CA 186 ASP C 53.24 . . 0.50 107 1JCACO 189 PRO CA 189 PRO C 55.24 . . 0.50 108 1JCACO 190 TYR CA 190 TYR C 54.86 . . 0.50 109 1JCACO 195 ALA CA 195 ALA C 52.47 . . 0.50 110 1JCACO 196 GLU CA 196 GLU C 52.23 . . 0.50 111 1JCACO 198 PRO CA 198 PRO C 53.36 . . 0.50 112 1JCACO 199 THR CA 199 THR C 51.89 . . 0.50 113 1JCACO 200 LYS CA 200 LYS C 52.28 . . 0.50 114 1JCACO 201 LYS CA 201 LYS C 53.68 . . 0.50 115 1JCACO 205 TYR CA 205 TYR C 51.02 . . 0.50 116 1JCACO 206 ASP CA 206 ASP C 51.52 . . 0.50 117 1JCACO 207 ILE CA 207 ILE C 52.89 . . 0.50 118 1JCACO 208 LYS CA 208 LYS C 52.59 . . 0.50 119 1JCACO 210 PRO CA 210 PRO C 53.93 . . 0.50 120 1JCACO 211 ALA CA 211 ALA C 53.00 . . 0.50 121 1JCACO 212 LYS CA 212 LYS C 54.25 . . 0.50 122 1JCACO 213 ILE CA 213 ILE C 52.70 . . 0.50 123 1JCACO 214 GLU CA 214 GLU C 51.20 . . 0.50 124 1JCACO 215 ASN CA 215 ASN C 52.35 . . 0.50 125 1JCACO 216 LYS CA 216 LYS C 51.85 . . 0.50 126 1JCACO 217 LYS CA 217 LYS C 51.96 . . 0.50 127 1JCACO 218 VAL CA 218 VAL C 52.39 . . 0.50 128 1JCACO 219 TRP CA 219 TRP C 53.64 . . 0.50 129 1JCACO 220 GLY CA 220 GLY C 51.61 . . 0.50 130 1JCACO 221 HIS CA 221 HIS C 53.27 . . 0.50 131 1JCACO 223 PRO CA 223 PRO C 54.02 . . 0.50 132 1JCACO 225 THR CA 225 THR C 52.19 . . 0.50 133 1JCACO 226 HIS CA 226 HIS C 51.02 . . 0.50 134 1JCACO 227 GLU CA 227 GLU C 52.09 . . 0.50 135 1JCACO 228 GLY CA 228 GLY C 51.57 . . 0.50 136 1JCACO 229 GLY CA 229 GLY C 50.71 . . 0.50 137 1JCACO 230 ALA CA 230 ALA C 53.44 . . 0.50 138 1JCACO 232 GLY CA 232 GLY C 53.04 . . 0.50 139 1JCACO 234 ASP CA 234 ASP C 52.09 . . 0.50 140 1JCACO 236 ASP CA 236 ASP C 51.93 . . 0.50 141 1JCACO 237 GLU CA 237 GLU C 53.24 . . 0.50 142 1JCACO 238 ASP CA 238 ASP C 50.23 . . 0.50 143 1JCACO 239 ASN CA 239 ASN C 53.42 . . 0.50 144 1JCACO 240 ASN CA 240 ASN C 52.20 . . 0.50 145 1JCACO 246 TRP CA 246 TRP C 52.83 . . 0.50 146 1JCACO 247 GLY CA 247 GLY C 52.60 . . 0.50 147 1JCACO 248 SER CA 248 SER C 52.69 . . 0.50 148 1JCACO 249 SER CA 249 SER C 51.11 . . 0.50 149 1JCACO 254 PHE CA 254 PHE C 51.99 . . 0.50 150 1JCACO 256 PRO CA 256 PRO C 54.49 . . 0.50 151 1JCACO 257 ASP CA 257 ASP C 52.31 . . 0.50 152 1JCACO 259 GLY CA 259 GLY C 53.38 . . 0.50 153 1JCACO 261 PRO CA 261 PRO C 53.81 . . 0.50 154 1JCACO 262 LYS CA 262 LYS C 51.22 . . 0.50 155 1JCACO 263 MET CA 263 MET C 50.83 . . 0.50 156 1JCACO 265 ILE CA 265 ILE C 52.34 . . 0.50 157 1JCACO 268 PRO CA 268 PRO C 52.05 . . 0.50 158 1JCACO 269 PHE CA 269 PHE C 52.38 . . 0.50 159 1JCACO 270 GLU CA 270 GLU C 52.98 . . 0.50 160 1JCACO 274 ASN CA 274 ASN C 52.03 . . 0.50 161 1JCACO 276 HIS CA 276 HIS C 52.52 . . 0.50 162 1JCACO 280 GLN CA 280 GLN C 52.12 . . 0.50 163 1JCACO 281 THR CA 281 THR C 51.86 . . 0.50 164 1JCACO 282 LYS CA 282 LYS C 51.43 . . 0.50 165 1JCACO 289 HIS CA 289 HIS C 53.16 . . 0.50 166 1JCACO 290 GLU CA 290 GLU C 51.92 . . 0.50 167 1JCACO 292 ASN CA 292 ASN C 53.74 . . 0.50 168 1JCACO 297 PHE CA 297 PHE C 52.16 . . 0.50 169 1JCACO 299 TRP CA 299 TRP C 50.47 . . 0.50 170 1JCACO 300 GLN CA 300 GLN C 52.65 . . 0.50 171 1JCACO 301 ARG CA 301 ARG C 50.49 . . 0.50 172 1JCACO 302 ASN CA 302 ASN C 52.01 . . 0.50 173 1JCACO 303 GLY CA 303 GLY C 50.98 . . 0.50 174 1JCACO 304 LYS CA 304 LYS C 50.65 . . 0.50 175 1JCACO 305 LYS CA 305 LYS C 52.44 . . 0.50 176 1JCACO 306 GLN CA 306 GLN C 50.20 . . 0.50 177 1JCACO 307 TYR CA 307 TYR C 52.63 . . 0.50 178 1JCACO 309 GLU CA 309 GLU C 52.04 . . 0.50 179 1JCACO 311 LEU CA 311 LEU C 52.41 . . 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' 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 4 GLU CA 4 GLU N 10.60 . . 0.50 2 1JCAN 5 ILE CA 5 ILE N 10.79 . . 0.50 3 1JCAN 7 VAL CA 7 VAL N 11.32 . . 0.50 4 1JCAN 8 ILE CA 8 ILE N 11.01 . . 0.50 5 1JCAN 9 GLU CA 9 GLU N 9.06 . . 0.50 6 1JCAN 11 LEU CA 11 LEU N 10.71 . . 0.50 7 1JCAN 12 PHE CA 12 PHE N 11.42 . . 0.50 8 1JCAN 13 THR CA 13 THR N 11.53 . . 0.50 9 1JCAN 14 LYS CA 14 LYS N 11.06 . . 0.50 10 1JCAN 15 VAL CA 15 VAL N 9.12 . . 0.50 11 1JCAN 16 THR CA 16 THR N 12.37 . . 0.50 12 1JCAN 17 GLU CA 17 GLU N 12.62 . . 0.50 13 1JCAN 18 ASP CA 18 ASP N 9.51 . . 0.50 14 1JCAN 19 ILE CA 19 ILE N 9.87 . . 0.50 15 1JCAN 21 GLY CA 21 GLY N 9.54 . . 0.50 16 1JCAN 22 ALA CA 22 ALA N 10.57 . . 0.50 17 1JCAN 24 GLY CA 24 GLY N 10.39 . . 0.50 18 1JCAN 29 LYS CA 29 LYS N 10.12 . . 0.50 19 1JCAN 30 ASN CA 30 ASN N 10.15 . . 0.50 20 1JCAN 31 GLY CA 31 GLY N 10.70 . . 0.50 21 1JCAN 32 ASP CA 32 ASP N 11.45 . . 0.50 22 1JCAN 33 PHE CA 33 PHE N 11.02 . . 0.50 23 1JCAN 40 VAL CA 40 VAL N 10.49 . . 0.50 24 1JCAN 41 GLU CA 41 GLU N 11.74 . . 0.50 25 1JCAN 42 VAL CA 42 VAL N 10.53 . . 0.50 26 1JCAN 44 GLY CA 44 GLY N 10.70 . . 0.50 27 1JCAN 45 LYS CA 45 LYS N 12.15 . . 0.50 28 1JCAN 47 ALA CA 47 ALA N 9.47 . . 0.50 29 1JCAN 48 GLY CA 48 GLY N 13.03 . . 0.50 30 1JCAN 54 ASP CA 54 ASP N 10.03 . . 0.50 31 1JCAN 55 LEU CA 55 LEU N 9.75 . . 0.50 32 1JCAN 56 LYS CA 56 LYS N 9.75 . . 0.50 33 1JCAN 57 THR CA 57 THR N 10.73 . . 0.50 34 1JCAN 58 GLY CA 58 GLY N 10.14 . . 0.50 35 1JCAN 59 LYS CA 59 LYS N 11.86 . . 0.50 36 1JCAN 60 LYS CA 60 LYS N 11.48 . . 0.50 37 1JCAN 61 THR CA 61 THR N 11.41 . . 0.50 38 1JCAN 62 VAL CA 62 VAL N 10.18 . . 0.50 39 1JCAN 63 ILE CA 63 ILE N 9.51 . . 0.50 40 1JCAN 64 CYS CA 64 CYS N 12.66 . . 0.50 41 1JCAN 65 LYS CA 65 LYS N 8.92 . . 0.50 42 1JCAN 67 GLU CA 67 GLU N 11.64 . . 0.50 43 1JCAN 68 VAL CA 68 VAL N 10.45 . . 0.50 44 1JCAN 69 ASN CA 69 ASN N 9.41 . . 0.50 45 1JCAN 70 GLY CA 70 GLY N 10.75 . . 0.50 46 1JCAN 71 TYR CA 71 TYR N 10.98 . . 0.50 47 1JCAN 72 GLY CA 72 GLY N 12.29 . . 0.50 48 1JCAN 78 CYS CA 78 CYS N 13.77 . . 0.50 49 1JCAN 80 CYS CA 80 CYS N 10.79 . . 0.50 50 1JCAN 81 ASP CA 81 ASP N 12.03 . . 0.50 51 1JCAN 82 ARG CA 82 ARG N 10.04 . . 0.50 52 1JCAN 83 ASP CA 83 ASP N 9.63 . . 0.50 53 1JCAN 84 ALA CA 84 ALA N 12.04 . . 0.50 54 1JCAN 85 ASN CA 85 ASN N 10.32 . . 0.50 55 1JCAN 86 GLN CA 86 GLN N 12.17 . . 0.50 56 1JCAN 96 LEU CA 96 LEU N 10.68 . . 0.50 57 1JCAN 100 GLN CA 100 GLN N 11.74 . . 0.50 58 1JCAN 101 THR CA 101 THR N 10.73 . . 0.50 59 1JCAN 102 ASP CA 102 ASP N 10.76 . . 0.50 60 1JCAN 103 GLY CA 103 GLY N 10.51 . . 0.50 61 1JCAN 104 THR CA 104 THR N 12.50 . . 0.50 62 1JCAN 105 PHE CA 105 PHE N 13.00 . . 0.50 63 1JCAN 106 GLU CA 106 GLU N 11.86 . . 0.50 64 1JCAN 107 GLU CA 107 GLU N 10.69 . . 0.50 65 1JCAN 108 ILE CA 108 ILE N 9.81 . . 0.50 66 1JCAN 109 ALA CA 109 ALA N 11.19 . . 0.50 67 1JCAN 110 LYS CA 110 LYS N 10.25 . . 0.50 68 1JCAN 112 ASP CA 112 ASP N 12.60 . . 0.50 69 1JCAN 113 SER CA 113 SER N 10.38 . . 0.50 70 1JCAN 114 GLU CA 114 GLU N 10.05 . . 0.50 71 1JCAN 115 GLY CA 115 GLY N 10.83 . . 0.50 72 1JCAN 116 ARG CA 116 ARG N 11.59 . . 0.50 73 1JCAN 117 ARG CA 117 ARG N 11.25 . . 0.50 74 1JCAN 118 MET CA 118 MET N 12.00 . . 0.50 75 1JCAN 119 GLN CA 119 GLN N 11.86 . . 0.50 76 1JCAN 120 GLY CA 120 GLY N 12.53 . . 0.50 77 1JCAN 126 PHE CA 126 PHE N 11.34 . . 0.50 78 1JCAN 138 ALA CA 138 ALA N 11.59 . . 0.50 79 1JCAN 139 GLY CA 139 GLY N 12.90 . . 0.50 80 1JCAN 140 GLU CA 140 GLU N 11.74 . . 0.50 81 1JCAN 141 VAL CA 141 VAL N 12.10 . . 0.50 82 1JCAN 142 ALA CA 142 ALA N 11.78 . . 0.50 83 1JCAN 144 ALA CA 144 ALA N 11.63 . . 0.50 84 1JCAN 145 ASP CA 145 ASP N 11.81 . . 0.50 85 1JCAN 146 TYR CA 146 TYR N 10.94 . . 0.50 86 1JCAN 147 THR CA 147 THR N 12.14 . . 0.50 87 1JCAN 148 ARG CA 148 ARG N 11.80 . . 0.50 88 1JCAN 149 SER CA 149 SER N 9.72 . . 0.50 89 1JCAN 151 GLN CA 151 GLN N 9.53 . . 0.50 90 1JCAN 152 GLU CA 152 GLU N 11.59 . . 0.50 91 1JCAN 153 LYS CA 153 LYS N 9.23 . . 0.50 92 1JCAN 154 PHE CA 154 PHE N 10.41 . . 0.50 93 1JCAN 155 GLY CA 155 GLY N 12.07 . . 0.50 94 1JCAN 161 THR CA 161 THR N 12.81 . . 0.50 95 1JCAN 162 THR CA 162 THR N 10.29 . . 0.50 96 1JCAN 164 GLY CA 164 GLY N 10.51 . . 0.50 97 1JCAN 165 GLN CA 165 GLN N 11.55 . . 0.50 98 1JCAN 166 MET CA 166 MET N 9.97 . . 0.50 99 1JCAN 168 GLN CA 168 GLN N 10.08 . . 0.50 100 1JCAN 170 ASP CA 170 ASP N 13.21 . . 0.50 101 1JCAN 171 THR CA 171 THR N 12.62 . . 0.50 102 1JCAN 172 ALA CA 172 ALA N 10.09 . . 0.50 103 1JCAN 173 PHE CA 173 PHE N 12.26 . . 0.50 104 1JCAN 174 GLN CA 174 GLN N 8.77 . . 0.50 105 1JCAN 175 PHE CA 175 PHE N 8.89 . . 0.50 106 1JCAN 181 VAL CA 181 VAL N 11.36 . . 0.50 107 1JCAN 183 HIS CA 183 HIS N 11.56 . . 0.50 108 1JCAN 184 MET CA 184 MET N 11.49 . . 0.50 109 1JCAN 186 ASP CA 186 ASP N 11.03 . . 0.50 110 1JCAN 187 GLY CA 187 GLY N 10.68 . . 0.50 111 1JCAN 188 ARG CA 188 ARG N 11.42 . . 0.50 112 1JCAN 190 TYR CA 190 TYR N 9.57 . . 0.50 113 1JCAN 191 GLN CA 191 GLN N 11.80 . . 0.50 114 1JCAN 196 GLU CA 196 GLU N 9.48 . . 0.50 115 1JCAN 199 THR CA 199 THR N 10.48 . . 0.50 116 1JCAN 200 LYS CA 200 LYS N 9.50 . . 0.50 117 1JCAN 206 ASP CA 206 ASP N 10.69 . . 0.50 118 1JCAN 207 ILE CA 207 ILE N 10.83 . . 0.50 119 1JCAN 208 LYS CA 208 LYS N 9.61 . . 0.50 120 1JCAN 209 GLY CA 209 GLY N 14.00 . . 0.50 121 1JCAN 211 ALA CA 211 ALA N 10.19 . . 0.50 122 1JCAN 212 LYS CA 212 LYS N 9.80 . . 0.50 123 1JCAN 213 ILE CA 213 ILE N 11.25 . . 0.50 124 1JCAN 214 GLU CA 214 GLU N 12.46 . . 0.50 125 1JCAN 215 ASN CA 215 ASN N 9.82 . . 0.50 126 1JCAN 216 LYS CA 216 LYS N 11.27 . . 0.50 127 1JCAN 217 LYS CA 217 LYS N 12.50 . . 0.50 128 1JCAN 219 TRP CA 219 TRP N 9.72 . . 0.50 129 1JCAN 220 GLY CA 220 GLY N 13.47 . . 0.50 130 1JCAN 221 HIS CA 221 HIS N 11.45 . . 0.50 131 1JCAN 222 ILE CA 222 ILE N 10.64 . . 0.50 132 1JCAN 224 GLY CA 224 GLY N 13.09 . . 0.50 133 1JCAN 225 THR CA 225 THR N 10.84 . . 0.50 134 1JCAN 226 HIS CA 226 HIS N 12.34 . . 0.50 135 1JCAN 227 GLU CA 227 GLU N 10.76 . . 0.50 136 1JCAN 228 GLY CA 228 GLY N 12.64 . . 0.50 137 1JCAN 229 GLY CA 229 GLY N 13.17 . . 0.50 138 1JCAN 230 ALA CA 230 ALA N 11.08 . . 0.50 139 1JCAN 235 PHE CA 235 PHE N 11.89 . . 0.50 140 1JCAN 237 GLU CA 237 GLU N 9.70 . . 0.50 141 1JCAN 238 ASP CA 238 ASP N 9.73 . . 0.50 142 1JCAN 239 ASN CA 239 ASN N 10.17 . . 0.50 143 1JCAN 240 ASN CA 240 ASN N 11.83 . . 0.50 144 1JCAN 247 GLY CA 247 GLY N 10.12 . . 0.50 145 1JCAN 248 SER CA 248 SER N 10.61 . . 0.50 146 1JCAN 249 SER CA 249 SER N 9.24 . . 0.50 147 1JCAN 250 HIS CA 250 HIS N 12.47 . . 0.50 148 1JCAN 255 GLY CA 255 GLY N 11.87 . . 0.50 149 1JCAN 257 ASP CA 257 ASP N 10.59 . . 0.50 150 1JCAN 258 GLY CA 258 GLY N 12.93 . . 0.50 151 1JCAN 259 GLY CA 259 GLY N 11.13 . . 0.50 152 1JCAN 260 GLN CA 260 GLN N 11.88 . . 0.50 153 1JCAN 262 LYS CA 262 LYS N 10.23 . . 0.50 154 1JCAN 264 ARG CA 264 ARG N 11.86 . . 0.50 155 1JCAN 266 ARG CA 266 ARG N 10.66 . . 0.50 156 1JCAN 269 PHE CA 269 PHE N 13.33 . . 0.50 157 1JCAN 270 GLU CA 270 GLU N 9.64 . . 0.50 158 1JCAN 271 LYS CA 271 LYS N 9.62 . . 0.50 159 1JCAN 275 LEU CA 275 LEU N 12.49 . . 0.50 160 1JCAN 277 PHE CA 277 PHE N 11.18 . . 0.50 161 1JCAN 280 GLN CA 280 GLN N 9.61 . . 0.50 162 1JCAN 281 THR CA 281 THR N 13.33 . . 0.50 163 1JCAN 282 LYS CA 282 LYS N 10.24 . . 0.50 164 1JCAN 283 THR CA 283 THR N 12.07 . . 0.50 165 1JCAN 289 HIS CA 289 HIS N 9.99 . . 0.50 166 1JCAN 290 GLU CA 290 GLU N 8.45 . . 0.50 167 1JCAN 291 ASN CA 291 ASN N 10.50 . . 0.50 168 1JCAN 292 ASN CA 292 ASN N 9.18 . . 0.50 169 1JCAN 293 ALA CA 293 ALA N 13.46 . . 0.50 170 1JCAN 298 GLU CA 298 GLU N 11.00 . . 0.50 171 1JCAN 300 GLN CA 300 GLN N 9.99 . . 0.50 172 1JCAN 301 ARG CA 301 ARG N 12.62 . . 0.50 173 1JCAN 302 ASN CA 302 ASN N 12.57 . . 0.50 174 1JCAN 303 GLY CA 303 GLY N 13.32 . . 0.50 175 1JCAN 304 LYS CA 304 LYS N 10.94 . . 0.50 176 1JCAN 305 LYS CA 305 LYS N 11.18 . . 0.50 177 1JCAN 306 GLN CA 306 GLN N 12.06 . . 0.50 178 1JCAN 307 TYR CA 307 TYR N 9.84 . . 0.50 179 1JCAN 308 CYS CA 308 CYS N 10.93 . . 0.50 180 1JCAN 309 GLU CA 309 GLU N 9.73 . . 0.50 181 1JCAN 310 THR CA 310 THR N 12.13 . . 0.50 182 1JCAN 311 LEU CA 311 LEU N 11.06 . . 0.50 183 1JCAN 312 LYS CA 312 LYS N 10.49 . . 0.50 184 1JCAN 313 PHE CA 313 PHE N 10.69 . . 0.50 185 1JCAN 314 GLY CA 314 GLY N 11.62 . . 0.50 186 1JCAN 315 ILE CA 315 ILE N 10.34 . . 0.50 187 1JCAN 316 PHE CA 316 PHE N 10.65 . . 0.50 stop_ save_ save_1JCaHa _Saveframe_category coupling_constants _Details '14-ms variable-time Ca evolution in 3D TROSY experiments' loop_ _Experiment_label '3D Ca-coupled HA(CACO)NH' '3D Ha-coupled [15N,1H]-TROSY-HNCA' '3D Ha-coupled [15N,1H]-TROSY-iHNCA' '3D Ha-coupled [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 3 MET CA 3 MET HA 143.52 . . 0.50 2 1JCAHA 4 GLU CA 4 GLU HA 142.75 . . 0.50 3 1JCAHA 5 ILE CA 5 ILE HA 140.05 . . 0.50 4 1JCAHA 6 PRO CA 6 PRO HA 145.93 . . 0.50 5 1JCAHA 7 VAL CA 7 VAL HA 141.89 . . 0.50 6 1JCAHA 8 ILE CA 8 ILE HA 139.95 . . 0.50 7 1JCAHA 9 GLU CA 9 GLU HA 139.87 . . 0.50 8 1JCAHA 10 PRO CA 10 PRO HA 145.76 . . 0.50 9 1JCAHA 11 LEU CA 11 LEU HA 143.89 . . 0.50 10 1JCAHA 12 PHE CA 12 PHE HA 143.04 . . 0.50 11 1JCAHA 13 THR CA 13 THR HA 141.47 . . 0.50 12 1JCAHA 14 LYS CA 14 LYS HA 139.85 . . 0.50 13 1JCAHA 15 VAL CA 15 VAL HA 144.26 . . 0.50 14 1JCAHA 16 THR CA 16 THR HA 143.51 . . 0.50 15 1JCAHA 17 GLU CA 17 GLU HA 140.20 . . 0.50 16 1JCAHA 18 ASP CA 18 ASP HA 141.53 . . 0.50 17 1JCAHA 19 ILE CA 19 ILE HA 137.97 . . 0.50 18 1JCAHA 20 PRO CA 20 PRO HA 144.65 . . 0.50 19 1JCAHA 22 ALA CA 22 ALA HA 141.28 . . 0.50 20 1JCAHA 23 GLU CA 23 GLU HA 140.16 . . 0.50 21 1JCAHA 26 VAL CA 26 VAL HA 145.06 . . 0.50 22 1JCAHA 27 PHE CA 27 PHE HA 147.13 . . 0.50 23 1JCAHA 28 ASP CA 28 ASP HA 140.35 . . 0.50 24 1JCAHA 29 LYS CA 29 LYS HA 144.44 . . 0.50 25 1JCAHA 30 ASN CA 30 ASN HA 146.07 . . 0.50 26 1JCAHA 32 ASP CA 32 ASP HA 142.72 . . 0.50 27 1JCAHA 33 PHE CA 33 PHE HA 139.00 . . 0.50 28 1JCAHA 34 TYR CA 34 TYR HA 142.88 . . 0.50 29 1JCAHA 35 ILE CA 35 ILE HA 146.28 . . 0.50 30 1JCAHA 39 GLU CA 39 GLU HA 141.63 . . 0.50 31 1JCAHA 40 VAL CA 40 VAL HA 141.32 . . 0.50 32 1JCAHA 41 GLU CA 41 GLU HA 142.65 . . 0.50 33 1JCAHA 42 VAL CA 42 VAL HA 139.82 . . 0.50 34 1JCAHA 45 LYS CA 45 LYS HA 139.54 . . 0.50 35 1JCAHA 46 PRO CA 46 PRO HA 145.99 . . 0.50 36 1JCAHA 47 ALA CA 47 ALA HA 140.75 . . 0.50 37 1JCAHA 49 GLU CA 49 GLU HA 141.06 . . 0.50 38 1JCAHA 50 ILE CA 50 ILE HA 139.85 . . 0.50 39 1JCAHA 51 LEU CA 51 LEU HA 143.72 . . 0.50 40 1JCAHA 52 ARG CA 52 ARG HA 142.38 . . 0.50 41 1JCAHA 53 ILE CA 53 ILE HA 139.56 . . 0.50 42 1JCAHA 54 ASP CA 54 ASP HA 141.82 . . 0.50 43 1JCAHA 55 LEU CA 55 LEU HA 145.05 . . 0.50 44 1JCAHA 56 LYS CA 56 LYS HA 144.96 . . 0.50 45 1JCAHA 57 THR CA 57 THR HA 143.21 . . 0.50 46 1JCAHA 59 LYS CA 59 LYS HA 142.74 . . 0.50 47 1JCAHA 60 LYS CA 60 LYS HA 140.45 . . 0.50 48 1JCAHA 61 THR CA 61 THR HA 140.52 . . 0.50 49 1JCAHA 62 VAL CA 62 VAL HA 140.31 . . 0.50 50 1JCAHA 63 ILE CA 63 ILE HA 140.19 . . 0.50 51 1JCAHA 64 CYS CA 64 CYS HA 146.52 . . 0.50 52 1JCAHA 65 LYS CA 65 LYS HA 141.53 . . 0.50 53 1JCAHA 66 PRO CA 66 PRO HA 147.49 . . 0.50 54 1JCAHA 67 GLU CA 67 GLU HA 143.32 . . 0.50 55 1JCAHA 68 VAL CA 68 VAL HA 141.06 . . 0.50 56 1JCAHA 71 TYR CA 71 TYR HA 144.44 . . 0.50 57 1JCAHA 75 PRO CA 75 PRO HA 145.99 . . 0.50 58 1JCAHA 76 ALA CA 76 ALA HA 141.11 . . 0.50 59 1JCAHA 78 CYS CA 78 CYS HA 145.53 . . 0.50 60 1JCAHA 79 GLN CA 79 GLN HA 146.20 . . 0.50 61 1JCAHA 80 CYS CA 80 CYS HA 142.18 . . 0.50 62 1JCAHA 81 ASP CA 81 ASP HA 142.71 . . 0.50 63 1JCAHA 82 ARG CA 82 ARG HA 143.34 . . 0.50 64 1JCAHA 83 ASP CA 83 ASP HA 144.82 . . 0.50 65 1JCAHA 84 ALA CA 84 ALA HA 143.62 . . 0.50 66 1JCAHA 85 ASN CA 85 ASN HA 145.30 . . 0.50 67 1JCAHA 86 GLN CA 86 GLN HA 140.26 . . 0.50 68 1JCAHA 87 LEU CA 87 LEU HA 142.47 . . 0.50 69 1JCAHA 88 PHE CA 88 PHE HA 142.20 . . 0.50 70 1JCAHA 89 VAL CA 89 VAL HA 144.16 . . 0.50 71 1JCAHA 90 ALA CA 90 ALA HA 145.87 . . 0.50 72 1JCAHA 91 ASP CA 91 ASP HA 138.49 . . 0.50 73 1JCAHA 92 MET CA 92 MET HA 147.69 . . 0.50 74 1JCAHA 93 ARG CA 93 ARG HA 139.52 . . 0.50 75 1JCAHA 94 LEU CA 94 LEU HA 141.06 . . 0.50 76 1JCAHA 96 LEU CA 96 LEU HA 143.01 . . 0.50 77 1JCAHA 97 LEU CA 97 LEU HA 140.34 . . 0.50 78 1JCAHA 98 VAL CA 98 VAL HA 141.71 . . 0.50 79 1JCAHA 99 VAL CA 99 VAL HA 140.84 . . 0.50 80 1JCAHA 100 GLN CA 100 GLN HA 142.68 . . 0.50 81 1JCAHA 101 THR CA 101 THR HA 141.68 . . 0.50 82 1JCAHA 102 ASP CA 102 ASP HA 142.70 . . 0.50 83 1JCAHA 104 THR CA 104 THR HA 141.39 . . 0.50 84 1JCAHA 105 PHE CA 105 PHE HA 143.46 . . 0.50 85 1JCAHA 106 GLU CA 106 GLU HA 140.91 . . 0.50 86 1JCAHA 107 GLU CA 107 GLU HA 142.98 . . 0.50 87 1JCAHA 108 ILE CA 108 ILE HA 143.16 . . 0.50 88 1JCAHA 109 ALA CA 109 ALA HA 141.67 . . 0.50 89 1JCAHA 110 LYS CA 110 LYS HA 147.12 . . 0.50 90 1JCAHA 112 ASP CA 112 ASP HA 135.29 . . 0.50 91 1JCAHA 113 SER CA 113 SER HA 144.93 . . 0.50 92 1JCAHA 114 GLU CA 114 GLU HA 139.96 . . 0.50 93 1JCAHA 116 ARG CA 116 ARG HA 143.50 . . 0.50 94 1JCAHA 117 ARG CA 117 ARG HA 141.52 . . 0.50 95 1JCAHA 118 MET CA 118 MET HA 141.70 . . 0.50 96 1JCAHA 119 GLN CA 119 GLN HA 141.74 . . 0.50 97 1JCAHA 121 CYS CA 121 CYS HA 139.69 . . 0.50 98 1JCAHA 122 ASN CA 122 ASN HA 143.29 . . 0.50 99 1JCAHA 123 ASP CA 123 ASP HA 140.10 . . 0.50 100 1JCAHA 124 CYS CA 124 CYS HA 140.92 . . 0.50 101 1JCAHA 125 ALA CA 125 ALA HA 141.27 . . 0.50 102 1JCAHA 126 PHE CA 126 PHE HA 146.32 . . 0.50 103 1JCAHA 127 ASP CA 127 ASP HA 138.81 . . 0.50 104 1JCAHA 129 GLU CA 129 GLU HA 144.83 . . 0.50 105 1JCAHA 131 ASN CA 131 ASN HA 145.96 . . 0.50 106 1JCAHA 132 LEU CA 132 LEU HA 141.21 . . 0.50 107 1JCAHA 133 TRP CA 133 TRP HA 144.88 . . 0.50 108 1JCAHA 134 ILE CA 134 ILE HA 142.88 . . 0.50 109 1JCAHA 135 THR CA 135 THR HA 135.11 . . 0.50 110 1JCAHA 137 PRO CA 137 PRO HA 140.50 . . 0.50 111 1JCAHA 138 ALA CA 138 ALA HA 141.93 . . 0.50 112 1JCAHA 140 GLU CA 140 GLU HA 141.55 . . 0.50 113 1JCAHA 141 VAL CA 141 VAL HA 144.12 . . 0.50 114 1JCAHA 142 ALA CA 142 ALA HA 140.63 . . 0.50 115 1JCAHA 143 PRO CA 143 PRO HA 143.85 . . 0.50 116 1JCAHA 144 ALA CA 144 ALA HA 145.91 . . 0.50 117 1JCAHA 145 ASP CA 145 ASP HA 143.66 . . 0.50 118 1JCAHA 146 TYR CA 146 TYR HA 142.59 . . 0.50 119 1JCAHA 147 THR CA 147 THR HA 143.82 . . 0.50 120 1JCAHA 148 ARG CA 148 ARG HA 142.01 . . 0.50 121 1JCAHA 150 MET CA 150 MET HA 145.11 . . 0.50 122 1JCAHA 151 GLN CA 151 GLN HA 143.86 . . 0.50 123 1JCAHA 152 GLU CA 152 GLU HA 143.10 . . 0.50 124 1JCAHA 153 LYS CA 153 LYS HA 145.50 . . 0.50 125 1JCAHA 154 PHE CA 154 PHE HA 141.95 . . 0.50 126 1JCAHA 156 SER CA 156 SER HA 144.03 . . 0.50 127 1JCAHA 157 ILE CA 157 ILE HA 143.07 . . 0.50 128 1JCAHA 158 TYR CA 158 TYR HA 142.16 . . 0.50 129 1JCAHA 159 CYS CA 159 CYS HA 145.02 . . 0.50 130 1JCAHA 160 PHE CA 160 PHE HA 144.23 . . 0.50 131 1JCAHA 161 THR CA 161 THR HA 145.43 . . 0.50 132 1JCAHA 162 THR CA 162 THR HA 146.44 . . 0.50 133 1JCAHA 163 ASP CA 163 ASP HA 142.09 . . 0.50 134 1JCAHA 165 GLN CA 165 GLN HA 143.45 . . 0.50 135 1JCAHA 166 MET CA 166 MET HA 141.42 . . 0.50 136 1JCAHA 167 ILE CA 167 ILE HA 141.41 . . 0.50 137 1JCAHA 168 GLN CA 168 GLN HA 142.88 . . 0.50 138 1JCAHA 169 VAL CA 169 VAL HA 142.30 . . 0.50 139 1JCAHA 170 ASP CA 170 ASP HA 144.55 . . 0.50 140 1JCAHA 171 THR CA 171 THR HA 137.07 . . 0.50 141 1JCAHA 172 ALA CA 172 ALA HA 143.28 . . 0.50 142 1JCAHA 173 PHE CA 173 PHE HA 141.82 . . 0.50 143 1JCAHA 174 GLN CA 174 GLN HA 147.25 . . 0.50 144 1JCAHA 176 PRO CA 176 PRO HA 147.93 . . 0.50 145 1JCAHA 179 ILE CA 179 ILE HA 144.73 . . 0.50 146 1JCAHA 180 ALA CA 180 ALA HA 142.44 . . 0.50 147 1JCAHA 181 VAL CA 181 VAL HA 142.50 . . 0.50 148 1JCAHA 183 HIS CA 183 HIS HA 143.84 . . 0.50 149 1JCAHA 184 MET CA 184 MET HA 145.87 . . 0.50 150 1JCAHA 186 ASP CA 186 ASP HA 141.28 . . 0.50 151 1JCAHA 188 ARG CA 188 ARG HA 143.86 . . 0.50 152 1JCAHA 189 PRO CA 189 PRO HA 146.24 . . 0.50 153 1JCAHA 190 TYR CA 190 TYR HA 142.32 . . 0.50 154 1JCAHA 191 GLN CA 191 GLN HA 141.00 . . 0.50 155 1JCAHA 192 LEU CA 192 LEU HA 139.84 . . 0.50 156 1JCAHA 193 ILE CA 193 ILE HA 142.95 . . 0.50 157 1JCAHA 194 VAL CA 194 VAL HA 143.17 . . 0.50 158 1JCAHA 195 ALA CA 195 ALA HA 141.91 . . 0.50 159 1JCAHA 196 GLU CA 196 GLU HA 142.31 . . 0.50 160 1JCAHA 198 PRO CA 198 PRO HA 150.84 . . 0.50 161 1JCAHA 199 THR CA 199 THR HA 144.25 . . 0.50 162 1JCAHA 200 LYS CA 200 LYS HA 137.55 . . 0.50 163 1JCAHA 201 LYS CA 201 LYS HA 135.94 . . 0.50 164 1JCAHA 202 LEU CA 202 LEU HA 143.12 . . 0.50 165 1JCAHA 203 TRP CA 203 TRP HA 143.95 . . 0.50 166 1JCAHA 204 SER CA 204 SER HA 141.94 . . 0.50 167 1JCAHA 205 TYR CA 205 TYR HA 143.38 . . 0.50 168 1JCAHA 206 ASP CA 206 ASP HA 145.70 . . 0.50 169 1JCAHA 207 ILE CA 207 ILE HA 141.73 . . 0.50 170 1JCAHA 208 LYS CA 208 LYS HA 143.24 . . 0.50 171 1JCAHA 210 PRO CA 210 PRO HA 143.89 . . 0.50 172 1JCAHA 211 ALA CA 211 ALA HA 139.56 . . 0.50 173 1JCAHA 212 LYS CA 212 LYS HA 138.74 . . 0.50 174 1JCAHA 213 ILE CA 213 ILE HA 140.21 . . 0.50 175 1JCAHA 214 GLU CA 214 GLU HA 143.10 . . 0.50 176 1JCAHA 215 ASN CA 215 ASN HA 139.90 . . 0.50 177 1JCAHA 216 LYS CA 216 LYS HA 147.57 . . 0.50 178 1JCAHA 217 LYS CA 217 LYS HA 138.53 . . 0.50 179 1JCAHA 218 VAL CA 218 VAL HA 143.21 . . 0.50 180 1JCAHA 219 TRP CA 219 TRP HA 145.19 . . 0.50 181 1JCAHA 221 HIS CA 221 HIS HA 142.89 . . 0.50 182 1JCAHA 223 PRO CA 223 PRO HA 145.13 . . 0.50 183 1JCAHA 225 THR CA 225 THR HA 135.26 . . 0.50 184 1JCAHA 226 HIS CA 226 HIS HA 147.03 . . 0.50 185 1JCAHA 227 GLU CA 227 GLU HA 144.05 . . 0.50 186 1JCAHA 233 MET CA 233 MET HA 146.19 . . 0.50 187 1JCAHA 234 ASP CA 234 ASP HA 143.28 . . 0.50 188 1JCAHA 235 PHE CA 235 PHE HA 146.84 . . 0.50 189 1JCAHA 236 ASP CA 236 ASP HA 130.98 . . 0.50 190 1JCAHA 237 GLU CA 237 GLU HA 145.77 . . 0.50 191 1JCAHA 238 ASP CA 238 ASP HA 142.19 . . 0.50 192 1JCAHA 239 ASN CA 239 ASN HA 137.53 . . 0.50 193 1JCAHA 240 ASN CA 240 ASN HA 149.49 . . 0.50 194 1JCAHA 241 LEU CA 241 LEU HA 143.31 . . 0.50 195 1JCAHA 242 LEU CA 242 LEU HA 147.26 . . 0.50 196 1JCAHA 243 VAL CA 243 VAL HA 141.56 . . 0.50 197 1JCAHA 244 ALA CA 244 ALA HA 140.87 . . 0.50 198 1JCAHA 245 ASN CA 245 ASN HA 140.36 . . 0.50 199 1JCAHA 246 TRP CA 246 TRP HA 142.87 . . 0.50 200 1JCAHA 248 SER CA 248 SER HA 145.87 . . 0.50 201 1JCAHA 249 SER CA 249 SER HA 139.79 . . 0.50 202 1JCAHA 250 HIS CA 250 HIS HA 143.72 . . 0.50 203 1JCAHA 251 ILE CA 251 ILE HA 140.88 . . 0.50 204 1JCAHA 252 GLU CA 252 GLU HA 144.26 . . 0.50 205 1JCAHA 253 VAL CA 253 VAL HA 143.98 . . 0.50 206 1JCAHA 254 PHE CA 254 PHE HA 144.99 . . 0.50 207 1JCAHA 256 PRO CA 256 PRO HA 148.40 . . 0.50 208 1JCAHA 257 ASP CA 257 ASP HA 143.34 . . 0.50 209 1JCAHA 260 GLN CA 260 GLN HA 141.44 . . 0.50 210 1JCAHA 261 PRO CA 261 PRO HA 144.97 . . 0.50 211 1JCAHA 262 LYS CA 262 LYS HA 144.73 . . 0.50 212 1JCAHA 263 MET CA 263 MET HA 145.13 . . 0.50 213 1JCAHA 264 ARG CA 264 ARG HA 141.72 . . 0.50 214 1JCAHA 265 ILE CA 265 ILE HA 140.89 . . 0.50 215 1JCAHA 266 ARG CA 266 ARG HA 142.26 . . 0.50 216 1JCAHA 268 PRO CA 268 PRO HA 148.03 . . 0.50 217 1JCAHA 269 PHE CA 269 PHE HA 145.29 . . 0.50 218 1JCAHA 270 GLU CA 270 GLU HA 143.80 . . 0.50 219 1JCAHA 273 SER CA 273 SER HA 141.01 . . 0.50 220 1JCAHA 274 ASN CA 274 ASN HA 140.91 . . 0.50 221 1JCAHA 275 LEU CA 275 LEU HA 141.89 . . 0.50 222 1JCAHA 276 HIS CA 276 HIS HA 140.63 . . 0.50 223 1JCAHA 277 PHE CA 277 PHE HA 145.12 . . 0.50 224 1JCAHA 278 LYS CA 278 LYS HA 140.70 . . 0.50 225 1JCAHA 279 PRO CA 279 PRO HA 143.98 . . 0.50 226 1JCAHA 280 GLN CA 280 GLN HA 138.81 . . 0.50 227 1JCAHA 281 THR CA 281 THR HA 139.59 . . 0.50 228 1JCAHA 282 LYS CA 282 LYS HA 139.39 . . 0.50 229 1JCAHA 283 THR CA 283 THR HA 141.11 . . 0.50 230 1JCAHA 284 ILE CA 284 ILE HA 139.49 . . 0.50 231 1JCAHA 285 PHE CA 285 PHE HA 143.09 . . 0.50 232 1JCAHA 286 VAL CA 286 VAL HA 140.91 . . 0.50 233 1JCAHA 287 THR CA 287 THR HA 141.12 . . 0.50 234 1JCAHA 288 GLU CA 288 GLU HA 142.61 . . 0.50 235 1JCAHA 289 HIS CA 289 HIS HA 141.81 . . 0.50 236 1JCAHA 290 GLU CA 290 GLU HA 151.09 . . 0.50 237 1JCAHA 291 ASN CA 291 ASN HA 143.92 . . 0.50 238 1JCAHA 292 ASN CA 292 ASN HA 141.76 . . 0.50 239 1JCAHA 293 ALA CA 293 ALA HA 137.78 . . 0.50 240 1JCAHA 294 VAL CA 294 VAL HA 143.42 . . 0.50 241 1JCAHA 295 TRP CA 295 TRP HA 141.78 . . 0.50 242 1JCAHA 296 LYS CA 296 LYS HA 141.36 . . 0.50 243 1JCAHA 297 PHE CA 297 PHE HA 147.73 . . 0.50 244 1JCAHA 298 GLU CA 298 GLU HA 146.57 . . 0.50 245 1JCAHA 299 TRP CA 299 TRP HA 148.06 . . 0.50 246 1JCAHA 300 GLN CA 300 GLN HA 145.43 . . 0.50 247 1JCAHA 301 ARG CA 301 ARG HA 140.38 . . 0.50 248 1JCAHA 302 ASN CA 302 ASN HA 147.97 . . 0.50 249 1JCAHA 305 LYS CA 305 LYS HA 140.88 . . 0.50 250 1JCAHA 306 GLN CA 306 GLN HA 144.09 . . 0.50 251 1JCAHA 307 TYR CA 307 TYR HA 149.23 . . 0.50 252 1JCAHA 308 CYS CA 308 CYS HA 141.62 . . 0.50 253 1JCAHA 309 GLU CA 309 GLU HA 143.85 . . 0.50 254 1JCAHA 310 THR CA 310 THR HA 137.82 . . 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 3 MET CA 3 MET CB 34.52 . . 0.50 2 1JCACB 4 GLU CA 4 GLU CB 34.62 . . 0.50 3 1JCACB 6 PRO CA 6 PRO CB 32.26 . . 0.50 4 1JCACB 7 VAL CA 7 VAL CB 34.18 . . 0.50 5 1JCACB 8 ILE CA 8 ILE CB 34.12 . . 0.50 6 1JCACB 10 PRO CA 10 PRO CB 31.90 . . 0.50 7 1JCACB 11 LEU CA 11 LEU CB 34.21 . . 0.50 8 1JCACB 12 PHE CA 12 PHE CB 33.39 . . 0.50 9 1JCACB 13 THR CA 13 THR CB 37.07 . . 0.50 10 1JCACB 14 LYS CA 14 LYS CB 34.40 . . 0.50 11 1JCACB 15 VAL CA 15 VAL CB 32.70 . . 0.50 12 1JCACB 16 THR CA 16 THR CB 40.69 . . 0.50 13 1JCACB 17 GLU CA 17 GLU CB 33.75 . . 0.50 14 1JCACB 18 ASP CA 18 ASP CB 40.54 . . 0.50 15 1JCACB 26 VAL CA 26 VAL CB 32.77 . . 0.50 16 1JCACB 28 ASP CA 28 ASP CB 37.46 . . 0.50 17 1JCACB 29 LYS CA 29 LYS CB 33.34 . . 0.50 18 1JCACB 30 ASN CA 30 ASN CB 38.27 . . 0.50 19 1JCACB 32 ASP CA 32 ASP CB 36.08 . . 0.50 20 1JCACB 39 GLU CA 39 GLU CB 36.41 . . 0.50 21 1JCACB 41 GLU CA 41 GLU CB 33.53 . . 0.50 22 1JCACB 46 PRO CA 46 PRO CB 31.83 . . 0.50 23 1JCACB 47 ALA CA 47 ALA CB 38.77 . . 0.50 24 1JCACB 53 ILE CA 53 ILE CB 34.27 . . 0.50 25 1JCACB 54 ASP CA 54 ASP CB 36.29 . . 0.50 26 1JCACB 55 LEU CA 55 LEU CB 33.92 . . 0.50 27 1JCACB 56 LYS CA 56 LYS CB 33.22 . . 0.50 28 1JCACB 57 THR CA 57 THR CB 36.46 . . 0.50 29 1JCACB 59 LYS CA 59 LYS CB 33.47 . . 0.50 30 1JCACB 60 LYS CA 60 LYS CB 33.76 . . 0.50 31 1JCACB 61 THR CA 61 THR CB 36.89 . . 0.50 32 1JCACB 62 VAL CA 62 VAL CB 35.22 . . 0.50 33 1JCACB 63 ILE CA 63 ILE CB 33.37 . . 0.50 34 1JCACB 64 CYS CA 64 CYS CB 33.34 . . 0.50 35 1JCACB 66 PRO CA 66 PRO CB 32.28 . . 0.50 36 1JCACB 67 GLU CA 67 GLU CB 33.24 . . 0.50 37 1JCACB 68 VAL CA 68 VAL CB 34.99 . . 0.50 38 1JCACB 69 ASN CA 69 ASN CB 41.34 . . 0.50 39 1JCACB 71 TYR CA 71 TYR CB 33.96 . . 0.50 40 1JCACB 80 CYS CA 80 CYS CB 35.84 . . 0.50 41 1JCACB 81 ASP CA 81 ASP CB 35.13 . . 0.50 42 1JCACB 82 ARG CA 82 ARG CB 32.68 . . 0.50 43 1JCACB 83 ASP CA 83 ASP CB 36.39 . . 0.50 44 1JCACB 85 ASN CA 85 ASN CB 40.00 . . 0.50 45 1JCACB 99 VAL CA 99 VAL CB 34.63 . . 0.50 46 1JCACB 100 GLN CA 100 GLN CB 33.44 . . 0.50 47 1JCACB 101 THR CA 101 THR CB 42.40 . . 0.50 48 1JCACB 102 ASP CA 102 ASP CB 38.28 . . 0.50 49 1JCACB 104 THR CA 104 THR CB 37.63 . . 0.50 50 1JCACB 105 PHE CA 105 PHE CB 31.15 . . 0.50 51 1JCACB 106 GLU CA 106 GLU CB 33.51 . . 0.50 52 1JCACB 107 GLU CA 107 GLU CB 34.73 . . 0.50 53 1JCACB 108 ILE CA 108 ILE CB 33.34 . . 0.50 54 1JCACB 110 LYS CA 110 LYS CB 34.03 . . 0.50 55 1JCACB 111 LYS CA 111 LYS CB 33.33 . . 0.50 56 1JCACB 112 ASP CA 112 ASP CB 36.71 . . 0.50 57 1JCACB 113 SER CA 113 SER CB 39.46 . . 0.50 58 1JCACB 114 GLU CA 114 GLU CB 36.53 . . 0.50 59 1JCACB 116 ARG CA 116 ARG CB 33.92 . . 0.50 60 1JCACB 117 ARG CA 117 ARG CB 33.37 . . 0.50 61 1JCACB 118 MET CA 118 MET CB 33.56 . . 0.50 62 1JCACB 119 GLN CA 119 GLN CB 34.44 . . 0.50 63 1JCACB 125 ALA CA 125 ALA CB 34.14 . . 0.50 64 1JCACB 127 ASP CA 127 ASP CB 36.56 . . 0.50 65 1JCACB 128 TYR CA 128 TYR CB 36.01 . . 0.50 66 1JCACB 137 PRO CA 137 PRO CB 32.93 . . 0.50 67 1JCACB 138 ALA CA 138 ALA CB 34.92 . . 0.50 68 1JCACB 140 GLU CA 140 GLU CB 33.29 . . 0.50 69 1JCACB 141 VAL CA 141 VAL CB 32.65 . . 0.50 70 1JCACB 143 PRO CA 143 PRO CB 33.48 . . 0.50 71 1JCACB 144 ALA CA 144 ALA CB 33.33 . . 0.50 72 1JCACB 145 ASP CA 145 ASP CB 35.22 . . 0.50 73 1JCACB 146 TYR CA 146 TYR CB 34.47 . . 0.50 74 1JCACB 147 THR CA 147 THR CB 36.86 . . 0.50 75 1JCACB 148 ARG CA 148 ARG CB 34.12 . . 0.50 76 1JCACB 151 GLN CA 151 GLN CB 34.25 . . 0.50 77 1JCACB 152 GLU CA 152 GLU CB 33.97 . . 0.50 78 1JCACB 153 LYS CA 153 LYS CB 37.53 . . 0.50 79 1JCACB 154 PHE CA 154 PHE CB 35.14 . . 0.50 80 1JCACB 160 PHE CA 160 PHE CB 36.45 . . 0.50 81 1JCACB 161 THR CA 161 THR CB 37.34 . . 0.50 82 1JCACB 162 THR CA 162 THR CB 39.33 . . 0.50 83 1JCACB 163 ASP CA 163 ASP CB 37.33 . . 0.50 84 1JCACB 165 GLN CA 165 GLN CB 34.69 . . 0.50 85 1JCACB 167 ILE CA 167 ILE CB 34.50 . . 0.50 86 1JCACB 169 VAL CA 169 VAL CB 34.06 . . 0.50 87 1JCACB 170 ASP CA 170 ASP CB 36.39 . . 0.50 88 1JCACB 171 THR CA 171 THR CB 38.41 . . 0.50 89 1JCACB 172 ALA CA 172 ALA CB 38.47 . . 0.50 90 1JCACB 173 PHE CA 173 PHE CB 33.56 . . 0.50 91 1JCACB 174 GLN CA 174 GLN CB 39.44 . . 0.50 92 1JCACB 180 ALA CA 180 ALA CB 33.60 . . 0.50 93 1JCACB 182 ARG CA 182 ARG CB 34.04 . . 0.50 94 1JCACB 183 HIS CA 183 HIS CB 33.13 . . 0.50 95 1JCACB 185 ASN CA 185 ASN CB 35.77 . . 0.50 96 1JCACB 186 ASP CA 186 ASP CB 37.61 . . 0.50 97 1JCACB 189 PRO CA 189 PRO CB 32.77 . . 0.50 98 1JCACB 190 TYR CA 190 TYR CB 32.49 . . 0.50 99 1JCACB 195 ALA CA 195 ALA CB 34.22 . . 0.50 100 1JCACB 196 GLU CA 196 GLU CB 37.76 . . 0.50 101 1JCACB 198 PRO CA 198 PRO CB 32.06 . . 0.50 102 1JCACB 199 THR CA 199 THR CB 41.23 . . 0.50 103 1JCACB 205 TYR CA 205 TYR CB 31.93 . . 0.50 104 1JCACB 206 ASP CA 206 ASP CB 36.59 . . 0.50 105 1JCACB 207 ILE CA 207 ILE CB 35.33 . . 0.50 106 1JCACB 208 LYS CA 208 LYS CB 34.90 . . 0.50 107 1JCACB 210 PRO CA 210 PRO CB 33.65 . . 0.50 108 1JCACB 211 ALA CA 211 ALA CB 38.98 . . 0.50 109 1JCACB 212 LYS CA 212 LYS CB 35.68 . . 0.50 110 1JCACB 213 ILE CA 213 ILE CB 33.17 . . 0.50 111 1JCACB 214 GLU CA 214 GLU CB 33.34 . . 0.50 112 1JCACB 215 ASN CA 215 ASN CB 41.92 . . 0.50 113 1JCACB 216 LYS CA 216 LYS CB 33.55 . . 0.50 114 1JCACB 217 LYS CA 217 LYS CB 31.97 . . 0.50 115 1JCACB 218 VAL CA 218 VAL CB 34.60 . . 0.50 116 1JCACB 219 TRP CA 219 TRP CB 32.61 . . 0.50 117 1JCACB 221 HIS CA 221 HIS CB 34.01 . . 0.50 118 1JCACB 223 PRO CA 223 PRO CB 31.66 . . 0.50 119 1JCACB 225 THR CA 225 THR CB 41.12 . . 0.50 120 1JCACB 226 HIS CA 226 HIS CB 31.57 . . 0.50 121 1JCACB 227 GLU CA 227 GLU CB 35.00 . . 0.50 122 1JCACB 234 ASP CA 234 ASP CB 34.32 . . 0.50 123 1JCACB 236 ASP CA 236 ASP CB 37.64 . . 0.50 124 1JCACB 237 GLU CA 237 GLU CB 32.78 . . 0.50 125 1JCACB 238 ASP CA 238 ASP CB 39.59 . . 0.50 126 1JCACB 239 ASN CA 239 ASN CB 40.34 . . 0.50 127 1JCACB 246 TRP CA 246 TRP CB 35.31 . . 0.50 128 1JCACB 248 SER CA 248 SER CB 35.72 . . 0.50 129 1JCACB 249 SER CA 249 SER CB 45.53 . . 0.50 130 1JCACB 254 PHE CA 254 PHE CB 32.60 . . 0.50 131 1JCACB 256 PRO CA 256 PRO CB 32.17 . . 0.50 132 1JCACB 257 ASP CA 257 ASP CB 36.81 . . 0.50 133 1JCACB 261 PRO CA 261 PRO CB 32.33 . . 0.50 134 1JCACB 263 MET CA 263 MET CB 32.03 . . 0.50 135 1JCACB 265 ILE CA 265 ILE CB 36.00 . . 0.50 136 1JCACB 268 PRO CA 268 PRO CB 35.44 . . 0.50 137 1JCACB 269 PHE CA 269 PHE CB 31.10 . . 0.50 138 1JCACB 270 GLU CA 270 GLU CB 32.86 . . 0.50 139 1JCACB 274 ASN CA 274 ASN CB 37.29 . . 0.50 140 1JCACB 276 HIS CA 276 HIS CB 33.46 . . 0.50 141 1JCACB 279 PRO CA 279 PRO CB 32.28 . . 0.50 142 1JCACB 280 GLN CA 280 GLN CB 38.22 . . 0.50 143 1JCACB 281 THR CA 281 THR CB 34.64 . . 0.50 144 1JCACB 282 LYS CA 282 LYS CB 36.22 . . 0.50 145 1JCACB 288 GLU CA 288 GLU CB 32.46 . . 0.50 146 1JCACB 289 HIS CA 289 HIS CB 36.66 . . 0.50 147 1JCACB 290 GLU CA 290 GLU CB 34.56 . . 0.50 148 1JCACB 291 ASN CA 291 ASN CB 33.88 . . 0.50 149 1JCACB 292 ASN CA 292 ASN CB 40.65 . . 0.50 150 1JCACB 297 PHE CA 297 PHE CB 32.33 . . 0.50 151 1JCACB 299 TRP CA 299 TRP CB 33.69 . . 0.50 152 1JCACB 300 GLN CA 300 GLN CB 33.98 . . 0.50 153 1JCACB 301 ARG CA 301 ARG CB 33.55 . . 0.50 154 1JCACB 302 ASN CA 302 ASN CB 35.23 . . 0.50 155 1JCACB 304 LYS CA 304 LYS CB 33.17 . . 0.50 156 1JCACB 305 LYS CA 305 LYS CB 33.59 . . 0.50 157 1JCACB 306 GLN CA 306 GLN CB 33.26 . . 0.50 158 1JCACB 307 TYR CA 307 TYR CB 32.44 . . 0.50 159 1JCACB 308 CYS CA 308 CYS CB 35.54 . . 0.50 160 1JCACB 310 THR CA 310 THR CB 36.61 . . 0.50 stop_ save_