data_15906 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1J coupling constants related to the Ca carbons in human Frataxin C-terminal domain (90-210) ; _BMRB_accession_number 15906 _BMRB_flat_file_name bmr15906.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" 425 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-01-29 update author 'correction of residue ID's' 2008-11-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15904 '1J coupling constants related to the Ca carbons in oxidised Flavodxin' 15905 '1J coupling constants related to the Ca carbons in Ribonuclease T1' 15907 '1J coupling constants related to the Ca carbons in human Ubiquitin' 15908 '1J coupling constants related to the Ca carbons in Xylanase' 15909 '1J coupling constants related to the Ca carbons in DFPase' 4342 '1H, 15N, 13C chemical-shift assignments for Frataxin C-terminal domain (90-210)' 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_Kay_et_al_1990 _Saveframe_category citation _Citation_full . _Citation_title 'Three-dimensional triple-resonance NMR spectroscopy of isotopically enriched proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kay L. E. . 2 Ikura M. . . 3 Tschudin R. . . 4 Bax A. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 89 _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 496 _Page_last 514 _Year 1990 _Details . loop_ _Keyword '1JCACO measurement' stop_ save_ save_Bax_&_Ikura_1991 _Saveframe_category citation _Citation_full . _Citation_title 'An efficient 3D NMR technique for correlating the proton and 15N backbone amide resonances with the alpha-carbon of the preceding residue in uniformly 15N/13C enriched proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 1668719 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bax A. . . 2 Ikura M. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 1 _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 99 _Page_last 104 _Year 1991 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'HN(a/b-COCA-J) experiment for measurement of 1JCOCa couplings from Two-Dimensional [15N,1H] Correlation Spectrum' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10527742 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . 2 Sorsa T. . . 3 Kilpelainen I. . . 4 Annila A. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 141 _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 44 _Page_last 51 _Year 1999 _Details . loop_ _Keyword '1JCACO measurement' 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_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Frataxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label protein $Frataxin stop_ _System_molecular_weight 13492.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'mitochondrial protein' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Frataxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Frataxin _Molecular_mass 13492.6 _Mol_thiol_state 'not present' loop_ _Biological_function 'mitochondrial protein' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 121 _Mol_residue_sequence ; MDETTYERLAEETLDSLAEF FEDLADKPYTFEDYDVSFGS GVLTVKLGGDLGTYVINKQT PNKQIWLSSPSSGPKRYDWT GKNWVYSHDGVSLHELLAAE LTKALKTKLDLSSLAYSGKD A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 90 MET 2 91 ASP 3 92 GLU 4 93 THR 5 94 THR 6 95 TYR 7 96 GLU 8 97 ARG 9 98 LEU 10 99 ALA 11 100 GLU 12 101 GLU 13 102 THR 14 103 LEU 15 104 ASP 16 105 SER 17 106 LEU 18 107 ALA 19 108 GLU 20 109 PHE 21 110 PHE 22 111 GLU 23 112 ASP 24 113 LEU 25 114 ALA 26 115 ASP 27 116 LYS 28 117 PRO 29 118 TYR 30 119 THR 31 120 PHE 32 121 GLU 33 122 ASP 34 123 TYR 35 124 ASP 36 125 VAL 37 126 SER 38 127 PHE 39 128 GLY 40 129 SER 41 130 GLY 42 131 VAL 43 132 LEU 44 133 THR 45 134 VAL 46 135 LYS 47 136 LEU 48 137 GLY 49 138 GLY 50 139 ASP 51 140 LEU 52 141 GLY 53 142 THR 54 143 TYR 55 144 VAL 56 145 ILE 57 146 ASN 58 147 LYS 59 148 GLN 60 149 THR 61 150 PRO 62 151 ASN 63 152 LYS 64 153 GLN 65 154 ILE 66 155 TRP 67 156 LEU 68 157 SER 69 158 SER 70 159 PRO 71 160 SER 72 161 SER 73 162 GLY 74 163 PRO 75 164 LYS 76 165 ARG 77 166 TYR 78 167 ASP 79 168 TRP 80 169 THR 81 170 GLY 82 171 LYS 83 172 ASN 84 173 TRP 85 174 VAL 86 175 TYR 87 176 SER 88 177 HIS 89 178 ASP 90 179 GLY 91 180 VAL 92 181 SER 93 182 LEU 94 183 HIS 95 184 GLU 96 185 LEU 97 186 LEU 98 187 ALA 99 188 ALA 100 189 GLU 101 190 LEU 102 191 THR 103 192 LYS 104 193 ALA 105 194 LEU 106 195 LYS 107 196 THR 108 197 LYS 109 198 LEU 110 199 ASP 111 200 LEU 112 201 SER 113 202 SER 114 203 LEU 115 204 ALA 116 205 TYR 117 206 SER 118 207 GLY 119 208 LYS 120 209 ASP 121 210 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 15233 hfraG130V 100.00 123 99.17 99.17 2.00e-79 BMRB 15234 hfraD122Y 100.00 123 99.17 99.17 3.20e-79 BMRB 15235 hfraW155R 100.00 123 99.17 99.17 2.84e-79 BMRB 15736 Full-length_Human_frataxin 100.00 187 99.17 100.00 6.15e-80 BMRB 16581 Frataxin 100.00 121 100.00 100.00 1.17e-80 BMRB 4342 Frataxin 100.00 122 100.00 100.00 1.63e-80 PDB 1EKG "Mature Human Frataxin" 100.00 127 99.17 100.00 6.42e-80 PDB 1LY7 "The Solution Structure Of The The C-Terminal Domain Of Frataxin, The Protein Responsible For Friedreich Ataxia" 99.17 121 100.00 100.00 1.27e-79 PDB 3S4M "Crystal Structure Of Wild-Type Human Frataxin" 100.00 129 99.17 100.00 1.08e-79 PDB 3S5D "Crystal Structure Of Human Frataxin Variant W155a" 100.00 129 98.35 99.17 2.59e-78 PDB 3S5E "Crystal Structure Of Human Frataxin Variant W155r, One Of The Friedreich's Ataxia Point Mutations" 100.00 129 98.35 99.17 3.15e-78 PDB 3S5F "Crystal Structure Of Human Frataxin Variant W155f" 100.00 129 98.35 100.00 1.01e-78 PDB 3T3J "1.70 A Structure Of Friedreich's Ataxia Frataxin Variant N146k" 100.00 129 98.35 99.17 9.19e-79 PDB 3T3K "1.24 A Structure Of Friedreich's Ataxia Frataxin Variant Q148r" 100.00 129 98.35 100.00 4.93e-79 PDB 3T3L "1.15 A Structure Of Human Frataxin Variant Q153a" 100.00 129 98.35 99.17 9.81e-79 PDB 3T3T "1.38 A Structure Of Human Frataxin Variant Q148g" 100.00 129 98.35 99.17 1.73e-78 PDB 3T3X "1.57 A Structure Of Friedreich's Ataxia Frataxin Variant R165c" 100.00 129 98.35 99.17 1.64e-78 GB AAA98508 "frataxin [Homo sapiens]" 100.00 210 97.52 99.17 5.79e-78 GB AAA98509 "frataxin [Homo sapiens]" 58.68 171 98.59 100.00 2.79e-41 GB AAA98510 "frataxin [Homo sapiens]" 100.00 210 97.52 99.17 5.79e-78 GB AAH23633 "Frataxin [Homo sapiens]" 100.00 210 99.17 100.00 7.20e-80 GB AAH48097 "Frataxin [Homo sapiens]" 100.00 210 99.17 100.00 7.20e-80 REF NP_000135 "frataxin, mitochondrial isoform 1 preproprotein [Homo sapiens]" 100.00 210 99.17 100.00 7.20e-80 REF NP_001155178 "frataxin, mitochondrial isoform 3 preproprotein [Homo sapiens]" 58.68 171 98.59 100.00 2.79e-41 REF NP_001247670 "frataxin, mitochondrial [Macaca mulatta]" 100.00 210 97.52 99.17 5.46e-79 REF NP_852090 "frataxin, mitochondrial isoform 2 preproprotein [Homo sapiens]" 58.68 196 98.59 100.00 1.58e-41 REF XP_001137864 "PREDICTED: frataxin, mitochondrial [Pan troglodytes]" 95.87 238 99.14 99.14 4.03e-75 SP Q16595 "RecName: Full=Frataxin, mitochondrial; AltName: Full=Friedreich ataxia protein; Short=Fxn; Contains: RecName: Full=Frataxin int" 100.00 210 99.17 100.00 7.20e-80 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $Frataxin Human 9606 Eukaryota Metazoa Homo sapiens FRDA 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 $Frataxin 'recombinant technology' . Escherichia coli 'BL21 (DE3)' 'modified pET' 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 $Frataxin 1.7 mM '[U-95% 13C; U-95% 15N]' TRIS 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' D2O 5 % [U-2H] H2O 95 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_jeval _Saveframe_category software _Name jeval _Version . loop_ _Vendor _Address _Electronic_address 'JM Schmidt' 'Dept. of Biosciences, University of Kent, Canterbury, Kent CT2 7NJ, United Kingdom' j.m.schmidt@kent.ac.uk stop_ loop_ _Task 'coupling constant extraction' 'data analysis' 'multiplet simulation' stop_ _Details 'Matlab-based suite of utilities for the display, selection, and simulation of 2D multiplet projections from multi-dimensional NMR spectra' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details '1H{13C,15N}-triple-resonance three-axis PFG probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryogenically cooled triple-resonance z-gradient probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'room-temperature and cryogenic triple-resonance z-gradient probes' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'room-temperature and cryogenic triple-resonance z-gradient probes' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details '1H{13C,15N}-triple-resonance z-axis PFG probe' save_ ############################# # NMR applied experiments # ############################# save_3D_Ca-coupled_HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled HNCO' _Sample_label $doubly_labeled save_ save_2D_IPAP-type_HN(CO-a/b-NCa-J)-TROSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' _Sample_label $doubly_labeled save_ save_3D_Cb-coupled_[15N,1H]-TROSY-HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Cb-coupled [15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_2D_HN(COCA-J)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HN(COCA-J)' _Sample_label $doubly_labeled save_ save_2D_Ha-coupled_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D Ha-coupled 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 8.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ ######################## # Coupling constants # ######################## save_1JCaCO _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '3D Ca-coupled HNCO' '2D HN(COCA-J)' 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 1JCACO 1 MET CA 1 MET C 52.34 . . 0.50 2 1JCACO 2 ASP CA 2 ASP C 53.49 . . 0.50 3 1JCACO 3 GLU CA 3 GLU C 53.65 . . 0.50 4 1JCACO 4 THR CA 4 THR C 52.38 . . 0.50 5 1JCACO 5 THR CA 5 THR C 51.83 . . 0.50 6 1JCACO 6 TYR CA 6 TYR C 54.06 . . 0.50 7 1JCACO 7 GLU CA 7 GLU C 53.31 . . 0.50 8 1JCACO 8 ARG CA 8 ARG C 52.98 . . 0.50 9 1JCACO 9 LEU CA 9 LEU C 52.87 . . 0.50 10 1JCACO 10 ALA CA 10 ALA C 53.12 . . 0.50 11 1JCACO 11 GLU CA 11 GLU C 53.22 . . 0.50 12 1JCACO 12 GLU CA 12 GLU C 52.39 . . 0.50 13 1JCACO 13 THR CA 13 THR C 49.91 . . 0.50 14 1JCACO 14 LEU CA 14 LEU C 53.38 . . 0.50 15 1JCACO 15 ASP CA 15 ASP C 52.94 . . 0.50 16 1JCACO 16 SER CA 16 SER C 53.01 . . 0.50 17 1JCACO 17 LEU CA 17 LEU C 53.16 . . 0.50 18 1JCACO 18 ALA CA 18 ALA C 53.49 . . 0.50 19 1JCACO 19 GLU CA 19 GLU C 52.45 . . 0.50 20 1JCACO 20 PHE CA 20 PHE C 53.39 . . 0.50 21 1JCACO 21 PHE CA 21 PHE C 52.74 . . 0.50 22 1JCACO 22 GLU CA 22 GLU C 52.66 . . 0.50 23 1JCACO 23 ASP CA 23 ASP C 52.93 . . 0.50 24 1JCACO 24 LEU CA 24 LEU C 53.03 . . 0.50 25 1JCACO 25 ALA CA 25 ALA C 53.37 . . 0.50 26 1JCACO 26 ASP CA 26 ASP C 53.24 . . 0.50 27 1JCACO 28 PRO CA 28 PRO C 54.01 . . 0.50 28 1JCACO 29 TYR CA 29 TYR C 53.18 . . 0.50 29 1JCACO 30 THR CA 30 THR C 52.58 . . 0.50 30 1JCACO 31 PHE CA 31 PHE C 51.72 . . 0.50 31 1JCACO 32 GLU CA 32 GLU C 53.37 . . 0.50 32 1JCACO 33 ASP CA 33 ASP C 52.51 . . 0.50 33 1JCACO 34 TYR CA 34 TYR C 52.37 . . 0.50 34 1JCACO 35 ASP CA 35 ASP C 53.85 . . 0.50 35 1JCACO 36 VAL CA 36 VAL C 53.71 . . 0.50 36 1JCACO 37 SER CA 37 SER C 52.57 . . 0.50 37 1JCACO 38 PHE CA 38 PHE C 53.98 . . 0.50 38 1JCACO 39 GLY CA 39 GLY C 53.26 . . 0.50 39 1JCACO 40 SER CA 40 SER C 52.07 . . 0.50 40 1JCACO 41 GLY CA 41 GLY C 53.09 . . 0.50 41 1JCACO 42 VAL CA 42 VAL C 53.39 . . 0.50 42 1JCACO 43 LEU CA 43 LEU C 51.99 . . 0.50 43 1JCACO 44 THR CA 44 THR C 52.01 . . 0.50 44 1JCACO 45 VAL CA 45 VAL C 52.70 . . 0.50 45 1JCACO 46 LYS CA 46 LYS C 51.07 . . 0.50 46 1JCACO 47 LEU CA 47 LEU C 53.04 . . 0.50 47 1JCACO 48 GLY CA 48 GLY C 51.03 . . 0.50 48 1JCACO 50 ASP CA 50 ASP C 52.61 . . 0.50 49 1JCACO 51 LEU CA 51 LEU C 53.17 . . 0.50 50 1JCACO 52 GLY CA 52 GLY C 52.73 . . 0.50 51 1JCACO 53 THR CA 53 THR C 53.11 . . 0.50 52 1JCACO 54 TYR CA 54 TYR C 51.44 . . 0.50 53 1JCACO 55 VAL CA 55 VAL C 52.95 . . 0.50 54 1JCACO 56 ILE CA 56 ILE C 54.10 . . 0.50 55 1JCACO 57 ASN CA 57 ASN C 53.72 . . 0.50 56 1JCACO 58 LYS CA 58 LYS C 52.27 . . 0.50 57 1JCACO 59 GLN CA 59 GLN C 52.84 . . 0.50 58 1JCACO 61 PRO CA 61 PRO C 55.19 . . 0.50 59 1JCACO 62 ASN CA 62 ASN C 53.14 . . 0.50 60 1JCACO 63 LYS CA 63 LYS C 53.24 . . 0.50 61 1JCACO 64 GLN CA 64 GLN C 51.07 . . 0.50 62 1JCACO 65 ILE CA 65 ILE C 52.77 . . 0.50 63 1JCACO 66 TRP CA 66 TRP C 53.24 . . 0.50 64 1JCACO 67 LEU CA 67 LEU C 52.93 . . 0.50 65 1JCACO 68 SER CA 68 SER C 53.09 . . 0.50 66 1JCACO 70 PRO CA 70 PRO C 53.33 . . 0.50 67 1JCACO 71 SER CA 71 SER C 53.57 . . 0.50 68 1JCACO 72 SER CA 72 SER C 54.00 . . 0.50 69 1JCACO 74 PRO CA 74 PRO C 53.46 . . 0.50 70 1JCACO 75 LYS CA 75 LYS C 52.79 . . 0.50 71 1JCACO 76 ARG CA 76 ARG C 54.72 . . 0.50 72 1JCACO 77 TYR CA 77 TYR C 53.48 . . 0.50 73 1JCACO 78 ASP CA 78 ASP C 51.99 . . 0.50 74 1JCACO 79 TRP CA 79 TRP C 53.32 . . 0.50 75 1JCACO 81 GLY CA 81 GLY C 52.23 . . 0.50 76 1JCACO 82 LYS CA 82 LYS C 53.97 . . 0.50 77 1JCACO 83 ASN CA 83 ASN C 51.85 . . 0.50 78 1JCACO 84 TRP CA 84 TRP C 53.14 . . 0.50 79 1JCACO 85 VAL CA 85 VAL C 52.90 . . 0.50 80 1JCACO 86 TYR CA 86 TYR C 52.55 . . 0.50 81 1JCACO 87 SER CA 87 SER C 51.51 . . 0.50 82 1JCACO 88 HIS CA 88 HIS C 54.36 . . 0.50 83 1JCACO 89 ASP CA 89 ASP C 55.27 . . 0.50 84 1JCACO 90 GLY CA 90 GLY C 52.07 . . 0.50 85 1JCACO 91 VAL CA 91 VAL C 53.17 . . 0.50 86 1JCACO 92 SER CA 92 SER C 51.74 . . 0.50 87 1JCACO 93 LEU CA 93 LEU C 53.03 . . 0.50 88 1JCACO 94 HIS CA 94 HIS C 53.17 . . 0.50 89 1JCACO 95 GLU CA 95 GLU C 52.19 . . 0.50 90 1JCACO 96 LEU CA 96 LEU C 52.42 . . 0.50 91 1JCACO 97 LEU CA 97 LEU C 53.92 . . 0.50 92 1JCACO 98 ALA CA 98 ALA C 53.15 . . 0.50 93 1JCACO 99 ALA CA 99 ALA C 52.62 . . 0.50 94 1JCACO 100 GLU CA 100 GLU C 52.86 . . 0.50 95 1JCACO 101 LEU CA 101 LEU C 52.43 . . 0.50 96 1JCACO 102 THR CA 102 THR C 51.16 . . 0.50 97 1JCACO 103 LYS CA 103 LYS C 52.52 . . 0.50 98 1JCACO 104 ALA CA 104 ALA C 53.47 . . 0.50 99 1JCACO 105 LEU CA 105 LEU C 52.51 . . 0.50 100 1JCACO 106 LYS CA 106 LYS C 52.72 . . 0.50 101 1JCACO 107 THR CA 107 THR C 51.32 . . 0.50 102 1JCACO 108 LYS CA 108 LYS C 53.32 . . 0.50 103 1JCACO 109 LEU CA 109 LEU C 53.36 . . 0.50 104 1JCACO 110 ASP CA 110 ASP C 54.55 . . 0.50 105 1JCACO 111 LEU CA 111 LEU C 51.79 . . 0.50 106 1JCACO 113 SER CA 113 SER C 52.21 . . 0.50 107 1JCACO 114 LEU CA 114 LEU C 51.89 . . 0.50 108 1JCACO 115 ALA CA 115 ALA C 52.51 . . 0.50 109 1JCACO 116 TYR CA 116 TYR C 53.24 . . 0.50 110 1JCACO 117 SER CA 117 SER C 52.59 . . 0.50 111 1JCACO 118 GLY CA 118 GLY C 52.25 . . 0.50 112 1JCACO 119 LYS CA 119 LYS C 52.44 . . 0.50 113 1JCACO 120 ASP CA 120 ASP C 52.71 . . 0.50 stop_ save_ save_1JCaN_ _Saveframe_category coupling_constants _Details . loop_ _Experiment_label '2D IPAP-type HN(CO-a/b-NCa-J)-TROSY' 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 1JCAN 3 GLU CA 3 GLU N 9.50 . . 0.50 2 1JCAN 4 THR CA 4 THR N 10.11 . . 0.50 3 1JCAN 5 THR CA 5 THR N 10.27 . . 0.50 4 1JCAN 6 TYR CA 6 TYR N 9.14 . . 0.50 5 1JCAN 7 GLU CA 7 GLU N 9.52 . . 0.50 6 1JCAN 8 ARG CA 8 ARG N 9.57 . . 0.50 7 1JCAN 9 LEU CA 9 LEU N 9.68 . . 0.50 8 1JCAN 10 ALA CA 10 ALA N 9.44 . . 0.50 9 1JCAN 11 GLU CA 11 GLU N 9.19 . . 0.50 10 1JCAN 12 GLU CA 12 GLU N 9.58 . . 0.50 11 1JCAN 13 THR CA 13 THR N 9.32 . . 0.50 12 1JCAN 14 LEU CA 14 LEU N 9.00 . . 0.50 13 1JCAN 15 ASP CA 15 ASP N 9.55 . . 0.50 14 1JCAN 16 SER CA 16 SER N 9.72 . . 0.50 15 1JCAN 17 LEU CA 17 LEU N 9.32 . . 0.50 16 1JCAN 18 ALA CA 18 ALA N 9.47 . . 0.50 17 1JCAN 19 GLU CA 19 GLU N 9.55 . . 0.50 18 1JCAN 20 PHE CA 20 PHE N 9.35 . . 0.50 19 1JCAN 21 PHE CA 21 PHE N 10.35 . . 0.50 20 1JCAN 22 GLU CA 22 GLU N 10.65 . . 0.50 21 1JCAN 23 ASP CA 23 ASP N 9.87 . . 0.50 22 1JCAN 24 LEU CA 24 LEU N 9.31 . . 0.50 23 1JCAN 25 ALA CA 25 ALA N 9.66 . . 0.50 24 1JCAN 26 ASP CA 26 ASP N 10.20 . . 0.50 25 1JCAN 27 LYS CA 27 LYS N 12.09 . . 0.50 26 1JCAN 29 TYR CA 29 TYR N 10.82 . . 0.50 27 1JCAN 30 THR CA 30 THR N 11.69 . . 0.50 28 1JCAN 31 PHE CA 31 PHE N 12.03 . . 0.50 29 1JCAN 32 GLU CA 32 GLU N 8.98 . . 0.50 30 1JCAN 33 ASP CA 33 ASP N 10.10 . . 0.50 31 1JCAN 34 TYR CA 34 TYR N 10.68 . . 0.50 32 1JCAN 35 ASP CA 35 ASP N 11.75 . . 0.50 33 1JCAN 36 VAL CA 36 VAL N 10.94 . . 0.50 34 1JCAN 37 SER CA 37 SER N 11.47 . . 0.50 35 1JCAN 38 PHE CA 38 PHE N 10.78 . . 0.50 36 1JCAN 39 GLY CA 39 GLY N 12.49 . . 0.50 37 1JCAN 40 SER CA 40 SER N 9.44 . . 0.50 38 1JCAN 41 GLY CA 41 GLY N 10.60 . . 0.50 39 1JCAN 42 VAL CA 42 VAL N 10.61 . . 0.50 40 1JCAN 43 LEU CA 43 LEU N 9.53 . . 0.50 41 1JCAN 44 THR CA 44 THR N 9.11 . . 0.50 42 1JCAN 45 VAL CA 45 VAL N 9.45 . . 0.50 43 1JCAN 46 LYS CA 46 LYS N 9.05 . . 0.50 44 1JCAN 47 LEU CA 47 LEU N 9.05 . . 0.50 45 1JCAN 48 GLY CA 48 GLY N 13.08 . . 0.50 46 1JCAN 49 GLY CA 49 GLY N 11.45 . . 0.50 47 1JCAN 51 LEU CA 51 LEU N 9.51 . . 0.50 48 1JCAN 52 GLY CA 52 GLY N 13.31 . . 0.50 49 1JCAN 53 THR CA 53 THR N 11.24 . . 0.50 50 1JCAN 54 TYR CA 54 TYR N 10.72 . . 0.50 51 1JCAN 55 VAL CA 55 VAL N 10.40 . . 0.50 52 1JCAN 56 ILE CA 56 ILE N 9.94 . . 0.50 53 1JCAN 57 ASN CA 57 ASN N 11.14 . . 0.50 54 1JCAN 58 LYS CA 58 LYS N 10.64 . . 0.50 55 1JCAN 59 GLN CA 59 GLN N 8.98 . . 0.50 56 1JCAN 62 ASN CA 62 ASN N 9.99 . . 0.50 57 1JCAN 63 LYS CA 63 LYS N 9.56 . . 0.50 58 1JCAN 64 GLN CA 64 GLN N 12.61 . . 0.50 59 1JCAN 65 ILE CA 65 ILE N 9.94 . . 0.50 60 1JCAN 66 TRP CA 66 TRP N 10.78 . . 0.50 61 1JCAN 67 LEU CA 67 LEU N 11.11 . . 0.50 62 1JCAN 68 SER CA 68 SER N 10.27 . . 0.50 63 1JCAN 69 SER CA 69 SER N 11.22 . . 0.50 64 1JCAN 71 SER CA 71 SER N 10.13 . . 0.50 65 1JCAN 72 SER CA 72 SER N 10.23 . . 0.50 66 1JCAN 73 GLY CA 73 GLY N 12.93 . . 0.50 67 1JCAN 75 LYS CA 75 LYS N 11.55 . . 0.50 68 1JCAN 76 ARG CA 76 ARG N 10.47 . . 0.50 69 1JCAN 77 TYR CA 77 TYR N 11.05 . . 0.50 70 1JCAN 78 ASP CA 78 ASP N 11.19 . . 0.50 71 1JCAN 79 TRP CA 79 TRP N 10.59 . . 0.50 72 1JCAN 80 THR CA 80 THR N 10.10 . . 0.50 73 1JCAN 81 GLY CA 81 GLY N 10.29 . . 0.50 74 1JCAN 82 LYS CA 82 LYS N 12.91 . . 0.50 75 1JCAN 83 ASN CA 83 ASN N 12.90 . . 0.50 76 1JCAN 84 TRP CA 84 TRP N 10.92 . . 0.50 77 1JCAN 85 VAL CA 85 VAL N 11.33 . . 0.50 78 1JCAN 86 TYR CA 86 TYR N 9.86 . . 0.50 79 1JCAN 87 SER CA 87 SER N 9.13 . . 0.50 80 1JCAN 88 HIS CA 88 HIS N 9.95 . . 0.50 81 1JCAN 89 ASP CA 89 ASP N 10.33 . . 0.50 82 1JCAN 90 GLY CA 90 GLY N 10.44 . . 0.50 83 1JCAN 91 VAL CA 91 VAL N 10.93 . . 0.50 84 1JCAN 92 SER CA 92 SER N 12.14 . . 0.50 85 1JCAN 93 LEU CA 93 LEU N 9.38 . . 0.50 86 1JCAN 94 HIS CA 94 HIS N 10.06 . . 0.50 87 1JCAN 95 GLU CA 95 GLU N 9.20 . . 0.50 88 1JCAN 96 LEU CA 96 LEU N 9.01 . . 0.50 89 1JCAN 97 LEU CA 97 LEU N 9.56 . . 0.50 90 1JCAN 98 ALA CA 98 ALA N 9.69 . . 0.50 91 1JCAN 99 ALA CA 99 ALA N 9.53 . . 0.50 92 1JCAN 100 GLU CA 100 GLU N 9.69 . . 0.50 93 1JCAN 101 LEU CA 101 LEU N 9.03 . . 0.50 94 1JCAN 102 THR CA 102 THR N 9.30 . . 0.50 95 1JCAN 103 LYS CA 103 LYS N 9.57 . . 0.50 96 1JCAN 104 ALA CA 104 ALA N 9.63 . . 0.50 97 1JCAN 105 LEU CA 105 LEU N 9.34 . . 0.50 98 1JCAN 106 LYS CA 106 LYS N 9.44 . . 0.50 99 1JCAN 107 THR CA 107 THR N 12.21 . . 0.50 100 1JCAN 108 LYS CA 108 LYS N 10.47 . . 0.50 101 1JCAN 109 LEU CA 109 LEU N 10.73 . . 0.50 102 1JCAN 110 ASP CA 110 ASP N 10.17 . . 0.50 103 1JCAN 111 LEU CA 111 LEU N 8.05 . . 0.50 104 1JCAN 112 SER CA 112 SER N 9.96 . . 0.50 105 1JCAN 114 LEU CA 114 LEU N 11.35 . . 0.50 106 1JCAN 115 ALA CA 115 ALA N 11.22 . . 0.50 107 1JCAN 116 TYR CA 116 TYR N 10.14 . . 0.50 108 1JCAN 117 SER CA 117 SER N 10.68 . . 0.50 109 1JCAN 118 GLY CA 118 GLY N 10.30 . . 0.50 110 1JCAN 119 LYS CA 119 LYS N 10.62 . . 0.50 111 1JCAN 120 ASP CA 120 ASP N 10.28 . . 0.50 112 1JCAN 121 ALA CA 121 ALA N 10.26 . . 0.50 stop_ save_ save_1JCaHa _Saveframe_category coupling_constants _Details '28-ms constant-time Ca evolution in 3D TROSY experiment' loop_ _Experiment_label '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' '2D Ha-coupled 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 145.57 . . 0.50 2 1JCAHA 3 GLU CA 3 GLU HA 143.63 . . 0.50 3 1JCAHA 4 THR CA 4 THR HA 147.93 . . 0.50 4 1JCAHA 5 THR CA 5 THR HA 149.38 . . 0.50 5 1JCAHA 6 TYR CA 6 TYR HA 150.30 . . 0.50 6 1JCAHA 7 GLU CA 7 GLU HA 148.83 . . 0.50 7 1JCAHA 8 ARG CA 8 ARG HA 150.56 . . 0.50 8 1JCAHA 9 LEU CA 9 LEU HA 148.72 . . 0.50 9 1JCAHA 10 ALA CA 10 ALA HA 145.09 . . 0.50 10 1JCAHA 11 GLU CA 11 GLU HA 148.24 . . 0.50 11 1JCAHA 12 GLU CA 12 GLU HA 149.15 . . 0.50 12 1JCAHA 13 THR CA 13 THR HA 150.25 . . 0.50 13 1JCAHA 14 LEU CA 14 LEU HA 143.16 . . 0.50 14 1JCAHA 15 ASP CA 15 ASP HA 152.30 . . 0.50 15 1JCAHA 16 SER CA 16 SER HA 149.10 . . 0.50 16 1JCAHA 17 LEU CA 17 LEU HA 146.24 . . 0.50 17 1JCAHA 18 ALA CA 18 ALA HA 146.04 . . 0.50 18 1JCAHA 19 GLU CA 19 GLU HA 149.12 . . 0.50 19 1JCAHA 20 PHE CA 20 PHE HA 152.48 . . 0.50 20 1JCAHA 21 PHE CA 21 PHE HA 147.01 . . 0.50 21 1JCAHA 22 GLU CA 22 GLU HA 149.60 . . 0.50 22 1JCAHA 23 ASP CA 23 ASP HA 147.71 . . 0.50 23 1JCAHA 24 LEU CA 24 LEU HA 145.32 . . 0.50 24 1JCAHA 25 ALA CA 25 ALA HA 148.09 . . 0.50 25 1JCAHA 26 ASP CA 26 ASP HA 140.91 . . 0.50 26 1JCAHA 28 PRO CA 28 PRO HA 151.99 . . 0.50 27 1JCAHA 29 TYR CA 29 TYR HA 141.43 . . 0.50 28 1JCAHA 30 THR CA 30 THR HA 141.19 . . 0.50 29 1JCAHA 31 PHE CA 31 PHE HA 140.74 . . 0.50 30 1JCAHA 32 GLU CA 32 GLU HA 147.57 . . 0.50 31 1JCAHA 33 ASP CA 33 ASP HA 136.52 . . 0.50 32 1JCAHA 34 TYR CA 34 TYR HA 151.40 . . 0.50 33 1JCAHA 35 ASP CA 35 ASP HA 143.99 . . 0.50 34 1JCAHA 36 VAL CA 36 VAL HA 134.73 . . 0.50 35 1JCAHA 37 SER CA 37 SER HA 143.89 . . 0.50 36 1JCAHA 38 PHE CA 38 PHE HA 143.35 . . 0.50 37 1JCAHA 40 SER CA 40 SER HA 136.75 . . 0.50 38 1JCAHA 42 VAL CA 42 VAL HA 139.91 . . 0.50 39 1JCAHA 43 LEU CA 43 LEU HA 141.60 . . 0.50 40 1JCAHA 44 THR CA 44 THR HA 143.47 . . 0.50 41 1JCAHA 45 VAL CA 45 VAL HA 141.46 . . 0.50 42 1JCAHA 46 LYS CA 46 LYS HA 143.69 . . 0.50 43 1JCAHA 47 LEU CA 47 LEU HA 143.10 . . 0.50 44 1JCAHA 50 ASP CA 50 ASP HA 138.51 . . 0.50 45 1JCAHA 51 LEU CA 51 LEU HA 142.05 . . 0.50 46 1JCAHA 53 THR CA 53 THR HA 144.27 . . 0.50 47 1JCAHA 54 TYR CA 54 TYR HA 144.14 . . 0.50 48 1JCAHA 55 VAL CA 55 VAL HA 143.60 . . 0.50 49 1JCAHA 56 ILE CA 56 ILE HA 142.10 . . 0.50 50 1JCAHA 57 ASN CA 57 ASN HA 141.72 . . 0.50 51 1JCAHA 58 LYS CA 58 LYS HA 144.43 . . 0.50 52 1JCAHA 59 GLN CA 59 GLN HA 141.71 . . 0.50 53 1JCAHA 61 PRO CA 61 PRO HA 154.99 . . 0.50 54 1JCAHA 62 ASN CA 62 ASN HA 142.52 . . 0.50 55 1JCAHA 63 LYS CA 63 LYS HA 134.06 . . 0.50 56 1JCAHA 64 GLN CA 64 GLN HA 142.79 . . 0.50 57 1JCAHA 65 ILE CA 65 ILE HA 141.40 . . 0.50 58 1JCAHA 66 TRP CA 66 TRP HA 139.13 . . 0.50 59 1JCAHA 67 LEU CA 67 LEU HA 144.00 . . 0.50 60 1JCAHA 68 SER CA 68 SER HA 140.87 . . 0.50 61 1JCAHA 70 PRO CA 70 PRO HA 151.29 . . 0.50 62 1JCAHA 71 SER CA 71 SER HA 144.65 . . 0.50 63 1JCAHA 72 SER CA 72 SER HA 136.16 . . 0.50 64 1JCAHA 74 PRO CA 74 PRO HA 147.80 . . 0.50 65 1JCAHA 75 LYS CA 75 LYS HA 140.22 . . 0.50 66 1JCAHA 76 ARG CA 76 ARG HA 140.64 . . 0.50 67 1JCAHA 77 TYR CA 77 TYR HA 145.30 . . 0.50 68 1JCAHA 78 ASP CA 78 ASP HA 143.99 . . 0.50 69 1JCAHA 79 TRP CA 79 TRP HA 145.06 . . 0.50 70 1JCAHA 82 LYS CA 82 LYS HA 143.94 . . 0.50 71 1JCAHA 83 ASN CA 83 ASN HA 141.09 . . 0.50 72 1JCAHA 84 TRP CA 84 TRP HA 146.49 . . 0.50 73 1JCAHA 85 VAL CA 85 VAL HA 135.84 . . 0.50 74 1JCAHA 86 TYR CA 86 TYR HA 143.41 . . 0.50 75 1JCAHA 87 SER CA 87 SER HA 145.41 . . 0.50 76 1JCAHA 88 HIS CA 88 HIS HA 149.63 . . 0.50 77 1JCAHA 89 ASP CA 89 ASP HA 137.94 . . 0.50 78 1JCAHA 91 VAL CA 91 VAL HA 142.36 . . 0.50 79 1JCAHA 92 SER CA 92 SER HA 137.71 . . 0.50 80 1JCAHA 93 LEU CA 93 LEU HA 151.07 . . 0.50 81 1JCAHA 94 HIS CA 94 HIS HA 148.01 . . 0.50 82 1JCAHA 95 GLU CA 95 GLU HA 146.86 . . 0.50 83 1JCAHA 96 LEU CA 96 LEU HA 149.83 . . 0.50 84 1JCAHA 97 LEU CA 97 LEU HA 144.43 . . 0.50 85 1JCAHA 98 ALA CA 98 ALA HA 148.79 . . 0.50 86 1JCAHA 99 ALA CA 99 ALA HA 149.21 . . 0.50 87 1JCAHA 100 GLU CA 100 GLU HA 147.54 . . 0.50 88 1JCAHA 101 LEU CA 101 LEU HA 145.41 . . 0.50 89 1JCAHA 102 THR CA 102 THR HA 155.57 . . 0.50 90 1JCAHA 103 LYS CA 103 LYS HA 148.22 . . 0.50 91 1JCAHA 104 ALA CA 104 ALA HA 148.48 . . 0.50 92 1JCAHA 105 LEU CA 105 LEU HA 140.50 . . 0.50 93 1JCAHA 106 LYS CA 106 LYS HA 134.95 . . 0.50 94 1JCAHA 107 THR CA 107 THR HA 142.66 . . 0.50 95 1JCAHA 108 LYS CA 108 LYS HA 141.52 . . 0.50 96 1JCAHA 109 LEU CA 109 LEU HA 141.21 . . 0.50 97 1JCAHA 110 ASP CA 110 ASP HA 147.30 . . 0.50 98 1JCAHA 111 LEU CA 111 LEU HA 136.96 . . 0.50 99 1JCAHA 113 SER CA 113 SER HA 142.67 . . 0.50 100 1JCAHA 114 LEU CA 114 LEU HA 142.22 . . 0.50 101 1JCAHA 115 ALA CA 115 ALA HA 145.22 . . 0.50 102 1JCAHA 116 TYR CA 116 TYR HA 134.32 . . 0.50 103 1JCAHA 117 SER CA 117 SER HA 143.88 . . 0.50 104 1JCAHA 119 LYS CA 119 LYS HA 143.89 . . 0.50 105 1JCAHA 120 ASP CA 120 ASP HA 142.72 . . 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 4 THR CA 4 THR CB 34.83 . . 0.50 2 1JCACB 6 TYR CA 6 TYR CB 32.16 . . 0.50 3 1JCACB 7 GLU CA 7 GLU CB 33.13 . . 0.50 4 1JCACB 8 ARG CA 8 ARG CB 32.56 . . 0.50 5 1JCACB 9 LEU CA 9 LEU CB 32.89 . . 0.50 6 1JCACB 10 ALA CA 10 ALA CB 33.92 . . 0.50 7 1JCACB 11 GLU CA 11 GLU CB 32.82 . . 0.50 8 1JCACB 12 GLU CA 12 GLU CB 32.80 . . 0.50 9 1JCACB 13 THR CA 13 THR CB 37.20 . . 0.50 10 1JCACB 14 LEU CA 14 LEU CB 33.41 . . 0.50 11 1JCACB 15 ASP CA 15 ASP CB 34.17 . . 0.50 12 1JCACB 16 SER CA 16 SER CB 39.15 . . 0.50 13 1JCACB 17 LEU CA 17 LEU CB 33.55 . . 0.50 14 1JCACB 18 ALA CA 18 ALA CB 33.31 . . 0.50 15 1JCACB 19 GLU CA 19 GLU CB 33.15 . . 0.50 16 1JCACB 20 PHE CA 20 PHE CB 31.88 . . 0.50 17 1JCACB 21 PHE CA 21 PHE CB 33.51 . . 0.50 18 1JCACB 22 GLU CA 22 GLU CB 33.07 . . 0.50 19 1JCACB 23 ASP CA 23 ASP CB 34.14 . . 0.50 20 1JCACB 24 LEU CA 24 LEU CB 33.86 . . 0.50 21 1JCACB 25 ALA CA 25 ALA CB 33.61 . . 0.50 22 1JCACB 26 ASP CA 26 ASP CB 37.96 . . 0.50 23 1JCACB 28 PRO CA 28 PRO CB 32.04 . . 0.50 24 1JCACB 29 TYR CA 29 TYR CB 34.42 . . 0.50 25 1JCACB 30 THR CA 30 THR CB 38.55 . . 0.50 26 1JCACB 32 GLU CA 32 GLU CB 33.22 . . 0.50 27 1JCACB 33 ASP CA 33 ASP CB 38.37 . . 0.50 28 1JCACB 34 TYR CA 34 TYR CB 33.08 . . 0.50 29 1JCACB 35 ASP CA 35 ASP CB 33.37 . . 0.50 30 1JCACB 36 VAL CA 36 VAL CB 34.02 . . 0.50 31 1JCACB 38 PHE CA 38 PHE CB 34.88 . . 0.50 32 1JCACB 42 VAL CA 42 VAL CB 34.19 . . 0.50 33 1JCACB 43 LEU CA 43 LEU CB 35.77 . . 0.50 34 1JCACB 44 THR CA 44 THR CB 39.29 . . 0.50 35 1JCACB 45 VAL CA 45 VAL CB 36.31 . . 0.50 36 1JCACB 46 LYS CA 46 LYS CB 36.50 . . 0.50 37 1JCACB 47 LEU CA 47 LEU CB 34.57 . . 0.50 38 1JCACB 50 ASP CA 50 ASP CB 38.44 . . 0.50 39 1JCACB 51 LEU CA 51 LEU CB 34.27 . . 0.50 40 1JCACB 53 THR CA 53 THR CB 38.03 . . 0.50 41 1JCACB 54 TYR CA 54 TYR CB 33.86 . . 0.50 42 1JCACB 55 VAL CA 55 VAL CB 35.12 . . 0.50 43 1JCACB 56 ILE CA 56 ILE CB 35.70 . . 0.50 44 1JCACB 57 ASN CA 57 ASN CB 32.44 . . 0.50 45 1JCACB 58 LYS CA 58 LYS CB 33.06 . . 0.50 46 1JCACB 59 GLN CA 59 GLN CB 33.97 . . 0.50 47 1JCACB 62 ASN CA 62 ASN CB 35.65 . . 0.50 48 1JCACB 63 LYS CA 63 LYS CB 38.80 . . 0.50 49 1JCACB 64 GLN CA 64 GLN CB 34.45 . . 0.50 50 1JCACB 65 ILE CA 65 ILE CB 35.70 . . 0.50 51 1JCACB 66 TRP CA 66 TRP CB 35.47 . . 0.50 52 1JCACB 67 LEU CA 67 LEU CB 33.99 . . 0.50 53 1JCACB 68 SER CA 68 SER CB 41.76 . . 0.50 54 1JCACB 70 PRO CA 70 PRO CB 31.95 . . 0.50 55 1JCACB 71 SER CA 71 SER CB 38.46 . . 0.50 56 1JCACB 72 SER CA 72 SER CB 40.74 . . 0.50 57 1JCACB 74 PRO CA 74 PRO CB 31.92 . . 0.50 58 1JCACB 75 LYS CA 75 LYS CB 33.26 . . 0.50 59 1JCACB 76 ARG CA 76 ARG CB 33.02 . . 0.50 60 1JCACB 77 TYR CA 77 TYR CB 32.91 . . 0.50 61 1JCACB 78 ASP CA 78 ASP CB 33.47 . . 0.50 62 1JCACB 79 TRP CA 79 TRP CB 33.66 . . 0.50 63 1JCACB 82 LYS CA 82 LYS CB 33.74 . . 0.50 64 1JCACB 83 ASN CA 83 ASN CB 37.27 . . 0.50 65 1JCACB 84 TRP CA 84 TRP CB 33.25 . . 0.50 66 1JCACB 85 VAL CA 85 VAL CB 32.90 . . 0.50 67 1JCACB 86 TYR CA 86 TYR CB 36.03 . . 0.50 68 1JCACB 88 HIS CA 88 HIS CB 32.67 . . 0.50 69 1JCACB 89 ASP CA 89 ASP CB 37.72 . . 0.50 70 1JCACB 91 VAL CA 91 VAL CB 34.13 . . 0.50 71 1JCACB 92 SER CA 92 SER CB 38.46 . . 0.50 72 1JCACB 93 LEU CA 93 LEU CB 32.88 . . 0.50 73 1JCACB 94 HIS CA 94 HIS CB 32.58 . . 0.50 74 1JCACB 95 GLU CA 95 GLU CB 32.82 . . 0.50 75 1JCACB 96 LEU CA 96 LEU CB 32.35 . . 0.50 76 1JCACB 97 LEU CA 97 LEU CB 33.69 . . 0.50 77 1JCACB 98 ALA CA 98 ALA CB 33.23 . . 0.50 78 1JCACB 99 ALA CA 99 ALA CB 33.30 . . 0.50 79 1JCACB 100 GLU CA 100 GLU CB 33.09 . . 0.50 80 1JCACB 101 LEU CA 101 LEU CB 33.77 . . 0.50 81 1JCACB 102 THR CA 102 THR CB 37.90 . . 0.50 82 1JCACB 103 LYS CA 103 LYS CB 32.79 . . 0.50 83 1JCACB 104 ALA CA 104 ALA CB 33.51 . . 0.50 84 1JCACB 105 LEU CA 105 LEU CB 35.34 . . 0.50 85 1JCACB 106 LYS CA 106 LYS CB 38.36 . . 0.50 86 1JCACB 107 THR CA 107 THR CB 37.22 . . 0.50 87 1JCACB 108 LYS CA 108 LYS CB 34.89 . . 0.50 88 1JCACB 109 LEU CA 109 LEU CB 35.13 . . 0.50 89 1JCACB 111 LEU CA 111 LEU CB 38.10 . . 0.50 90 1JCACB 113 SER CA 113 SER CB 40.20 . . 0.50 91 1JCACB 114 LEU CA 114 LEU CB 33.58 . . 0.50 92 1JCACB 115 ALA CA 115 ALA CB 34.22 . . 0.50 93 1JCACB 116 TYR CA 116 TYR CB 37.53 . . 0.50 94 1JCACB 117 SER CA 117 SER CB 37.93 . . 0.50 95 1JCACB 120 ASP CA 120 ASP CB 36.61 . . 0.50 stop_ save_