data_15905 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1J coupling constants related to the Ca carbons in Ribonuclease T1 from Aspergillus oryzae ; _BMRB_accession_number 15905 _BMRB_flat_file_name bmr15905.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" 360 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 133 '1H chemical shift assignments for Ribonuclease T1' 15904 '1J coupling constants related to the Ca carbons in oxidised Flavodxin' 15906 '1J coupling constants related to the Ca carbons in Frataxin C-terminal domain' 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' 1658 '15N chemical shift assignments for Ribonuclease T1' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Variation in protein C(alpha)-related one-bond J couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18853398 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Howard Mark J. . 3 Maestre-Martinez Mitcheell . . 4 Perez Carlos S. . 5 Lohr Frank . . stop_ _Journal_abbreviation 'Magn. Reson. Chem.' _Journal_name_full 'Magnetic Resonance in Chemistry' _Journal_volume 47 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16 _Page_last 30 _Year 2009 _Details . loop_ _Keyword 'data mining' 'one-bond coupling' statistics 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Wang_et_al_1995 _Saveframe_category citation _Citation_full . _Citation_title 'Sequential backbone assignment of isotopically enriched proteins in D2O by deuterium-decoupled HA(CA)N and HA(CACO)N' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7647557 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang A. C. . 2 Grzesiek S. . . 3 Tschudin R. . . 4 Lodi P. J. . 5 Bax A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 5 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 376 _Page_last 382 _Year 1995 _Details . loop_ _Keyword '1JCAN measurement in proline' stop_ save_ save_Salzmann_et_al_1998 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY in triple-resonance experiments: New perspectives for sequential NMR assignment of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 9811843 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Pervushin K. . . 3 Wider G. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full . _Journal_volume 95 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 13585 _Page_last 13590 _Year 1998 _Details . loop_ _Keyword '1JCACO measurement' '1JCAHA measurement' 'TROSY method' stop_ save_ save_Lohr_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'Recording heteronuclear quantitative J-correlation spectra with internal reference peaks' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Perez C. . . 3 Schmidt J. M. . 4 Ruterjans H. . . stop_ _Journal_abbreviation 'Bull. Magn. Reson.' _Journal_name_full . _Journal_volume 20 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 9 _Page_last 14 _Year 1999 _Details . loop_ _Keyword '1JCAN measurement' 'quantitative J-correlation' stop_ save_ save_Salzmann_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-type triple-resonance experiments for sequential NMR assignments of large proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Salzmann M. . . 2 Wider G. . . 3 Pervushin K. . . 4 Senn H. . . 5 Wuthrich K. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 121 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 844 _Page_last 848 _Year 1999 _Details . loop_ _Keyword '1JCACB measurement' 'TROSY method' stop_ save_ save_Yang_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'TROSY-based HNCO pulse sequence for the measurement of 1HN-15N, 15N-13CO, 1HN-13CO, 13CO-13Ca and 1HN-13Ca dipolar couplings in 15N, 13C, 2H-labeled proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Yang D. . . 2 Venters R. A. . 3 Mueller G. A. . 4 Choy W. Y. . 5 Kay L. E. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 14 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 333 _Page_last 343 _Year 1999 _Details . loop_ _Keyword '1JCACO measurement' stop_ save_ save_Permi_&_Annila_2000 _Saveframe_category citation _Citation_full . _Citation_title 'Transverse relaxation optimised spin-state selective NMR experiments for measurement of residual dipolar couplings' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10805128 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . 2 Annila A. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 16 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 221 _Page_last 227 _Year 2000 _Details . loop_ _Keyword '1JCAN measurement' stop_ save_ save_Evenas_et_al_2001 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of 13Ca-13Cb dipolar couplings in 15N,13C,2H-labeled proteins: Application to domain orientation in maltose binding protein' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11456973 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Evenas J. . . 2 Mittermaier A. . . 3 Yang D. . . 4 Kay L. E. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 123 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 2858 _Page_last 2864 _Year 2001 _Details . loop_ _Keyword '1JCACB measurement' stop_ save_ save_Brutscher_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidue HNCA and COHNCA experiments for protein backbone resonance assignment' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12081454 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Brutscher B. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 156 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 155 _Page_last 159 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Nietlispach_et_al_2002 _Saveframe_category citation _Citation_full . _Citation_title 'A novel approach for the sequential backbone assignment of larger proteins: Selective intra-HNCA and DQ-HNCA' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12224968 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nietlispach D. . . 2 Ito Y. . . 3 Laue E. D. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 124 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 11199 _Page_last 11207 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Permi_2002 _Saveframe_category citation _Citation_full . _Citation_title 'Intraresidual HNCA: An experiment for correlating only intraresidual backbone resonances' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 12238592 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Permi P. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 23 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 201 _Page_last 209 _Year 2002 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_Hu_et_al_2003 _Saveframe_category citation _Citation_full . _Citation_title 'A high sensitivity 3D experiment for measuring Calpha-Halpha residual dipolar coupling constants' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hu W. . . 2 Zhang Z. . . 3 Chen Y. . . stop_ _Journal_abbreviation 'J. Magn. Reson.' _Journal_name_full . _Journal_volume 165 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 248 _Page_last 252 _Year 2003 _Details . loop_ _Keyword '1JCAHA measurement' stop_ save_ save_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 'Ribonuclease T1' _Enzyme_commission_number 3.1.27.3 loop_ _Mol_system_component_name _Mol_label protein $RNase_T1 stop_ _System_molecular_weight 11089.3 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'guanine-specific ssRNA cleavage' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RNase_T1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RNase_T1 _Molecular_mass 11089.3 _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'guanine-specific ssRNA cleavage' stop_ _Details 'Lys25 isoenzyme' ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; ACDYTCGSNCYSSSDVSTAQ AAGYKLHEDGETVGSNSYPH KYNNYEGFDFSVSSPYYEWP ILSSGDVYSGGSPGADRVVF NENNQLAGVITHTGASGNNF VECT ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 ASP 4 TYR 5 THR 6 CYS 7 GLY 8 SER 9 ASN 10 CYS 11 TYR 12 SER 13 SER 14 SER 15 ASP 16 VAL 17 SER 18 THR 19 ALA 20 GLN 21 ALA 22 ALA 23 GLY 24 TYR 25 LYS 26 LEU 27 HIS 28 GLU 29 ASP 30 GLY 31 GLU 32 THR 33 VAL 34 GLY 35 SER 36 ASN 37 SER 38 TYR 39 PRO 40 HIS 41 LYS 42 TYR 43 ASN 44 ASN 45 TYR 46 GLU 47 GLY 48 PHE 49 ASP 50 PHE 51 SER 52 VAL 53 SER 54 SER 55 PRO 56 TYR 57 TYR 58 GLU 59 TRP 60 PRO 61 ILE 62 LEU 63 SER 64 SER 65 GLY 66 ASP 67 VAL 68 TYR 69 SER 70 GLY 71 GLY 72 SER 73 PRO 74 GLY 75 ALA 76 ASP 77 ARG 78 VAL 79 VAL 80 PHE 81 ASN 82 GLU 83 ASN 84 ASN 85 GLN 86 LEU 87 ALA 88 GLY 89 VAL 90 ILE 91 THR 92 HIS 93 THR 94 GLY 95 ALA 96 SER 97 GLY 98 ASN 99 ASN 100 PHE 101 VAL 102 GLU 103 CYS 104 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-05 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16469 RNase_T1 100.00 104 100.00 100.00 3.17e-68 BMRB 1658 "ribonuclease T1" 100.00 104 100.00 100.00 3.17e-68 BMRB 16580 RNase_T1 100.00 104 100.00 100.00 3.17e-68 PDB 1B2M "Three-Dimensional Structure Of Ribonulcease T1 Complexed With An Isosteric Phosphonate Analogue Of Gpu: Alternate Substrate Bin" 100.00 104 99.04 100.00 1.08e-67 PDB 1BIR "Ribonuclease T1, Phe 100 To Ala Mutant Complexed With 2' Gmp" 100.00 104 99.04 99.04 4.44e-67 PDB 1BU4 "Ribonuclease 1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 1BVI "Ribonuclease T1 (Wildtype) Complexed With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 1DET "Ribonuclease T1 Carboxymethylated At Glu 58 In Complex With 2'gmp" 100.00 104 98.08 99.04 1.01e-66 PDB 1FYS "Ribonuclease T1 V16c Mutant" 100.00 104 99.04 99.04 3.13e-67 PDB 1FZU "Rnase T1 V78a Mutant" 100.00 104 99.04 99.04 1.20e-67 PDB 1G02 "Ribonuclease T1 V16s Mutant" 100.00 104 99.04 99.04 2.52e-67 PDB 1GSP "Ribonuclease T1 Complexed With 2',3'-Cgps, 1 Day" 100.00 104 100.00 100.00 3.17e-68 PDB 1HYF "Ribonuclease T1 V16a Mutant In Complex With Sr2+" 100.00 104 99.04 99.04 1.20e-67 PDB 1HZ1 "Ribonuclease T1 V16a Mutant In Complex With Mg2+" 100.00 104 99.04 99.04 1.20e-67 PDB 1I0V "Ribonuclease T1 In Complex With 2'gmp (Form I Crystal)" 100.00 104 100.00 100.00 3.17e-68 PDB 1I0X "Ribonuclease T1 In Complex With 2'gmp (Form Ii Crystal)" 100.00 104 100.00 100.00 3.17e-68 PDB 1I2E "Ribonuclease T1 V16a Mutant, Form I" 100.00 104 99.04 99.04 1.20e-67 PDB 1I2F "Ribonuclease T1 V16a Mutant, Form Ii" 100.00 104 99.04 99.04 1.20e-67 PDB 1I2G "Ribonuclease T1 V16t Mutant" 100.00 104 99.04 99.04 1.23e-67 PDB 1I3F "Ribonuclease T1 V89s Mutant" 100.00 104 99.04 99.04 2.52e-67 PDB 1I3I "Ribonuclease T1 V78t Mutant" 100.00 104 99.04 99.04 1.23e-67 PDB 1IYY "Nmr Structure Of Gln25-Ribonuclease T1, 24 Structures" 100.00 104 99.04 100.00 1.08e-67 PDB 1LOV "X-ray Structure Of The E58a Mutant Of Ribonuclease T1 Complexed With 3'-guanosine Monophosphate" 100.00 104 99.04 99.04 2.02e-67 PDB 1LOW "X-ray Structure Of The H40a Mutant Of Ribonuclease T1 Complexed With 3'-guanosine Monophosphate" 100.00 104 99.04 99.04 5.40e-67 PDB 1LOY "X-Ray Structure Of The H40aE58A MUTANT OF RIBONUCLEASE T1 Complexed With 3'-Guanosine Monophosphate" 100.00 104 98.08 98.08 3.03e-66 PDB 1LRA "Crystallographic Study Of Glu 58 Ala Rnase T1(Asterisk)2'-Guanosine Monophosphate At 1.9 Angstroms Resolution" 100.00 104 99.04 99.04 2.02e-67 PDB 1RGA "Crystal Structure Of Rnase T1 With 3'-Gmp And Guanosine: A Product Complex" 100.00 104 100.00 100.00 3.17e-68 PDB 1RGC "The Complex Between Ribonuclease T1 And 3'-guanylic Acid Suggests Geometry Of Enzymatic Reaction Path. An X-ray Study" 100.00 104 100.00 100.00 3.17e-68 PDB 1RGK "Rnase T1 Mutant Glu46gln Binds The Inhibitors 2'gmp And 2'amp At The 3' Subsite" 100.00 104 99.04 100.00 7.75e-68 PDB 1RGL "Rnase T1 Mutant Glu46gln Binds The Inhibitors 2'gmp And 2'amp At The 3' Subsite" 100.00 104 99.04 100.00 7.75e-68 PDB 1RHL "Ribonuclease T1 Complexed With 2'gmpG23A MUTANT" 100.00 104 99.04 99.04 1.54e-67 PDB 1RLS "Crystal Structure Of Rnase T1 Complexed With The Product Nucleotide 3'-Gmp. Structural Evidence For Direct Interaction Of Histi" 100.00 104 99.04 100.00 1.08e-67 PDB 1RN1 "Three-Dimensional Structure Of Gln 25-Ribonuclease T1 At 1.84 Angstroms Resolution: Structural Variations At The Base Recogniti" 100.00 104 99.04 100.00 1.08e-67 PDB 1RN4 "His92ala Mutation In Ribonuclease T1 Induces Segmental Flexibility. An X-Ray Study" 100.00 104 99.04 99.04 5.40e-67 PDB 1RNT "Restrained Least-Squares Refinement Of The Crystal Structure Of The Ribonuclease T1(Asterisk)2(Prime)- Guanylic Acid Complex At" 100.00 104 100.00 100.00 3.17e-68 PDB 1TRP "X-ray Crystallographic And Calorimeric Studies Of The Effects Of The Mutation Trp 59 Tyr In Ribonuclease T1" 100.00 104 98.08 100.00 3.09e-66 PDB 1TRQ "X-ray Crystallographic And Calorimeric Studies Of The Effects Of The Mutation Trp 59 Tyr In Ribonuclease T1" 100.00 104 99.04 100.00 4.30e-67 PDB 1YGW "Nmr Structure Of Ribonuclease T1, 34 Structures" 99.04 104 100.00 100.00 1.54e-67 PDB 2AAD "The Role Of Histidine-40 In Ribonuclease T1 Catalysis: Three-Dimensional Structures Of The Partially Active His40lys Mutant" 100.00 104 99.04 99.04 3.53e-67 PDB 2AAE "The Role Of Histidine-40 In Ribonuclease T1 Catalysis: Three-Dimensional Structures Of The Partially Active His40lys Mutant" 100.00 104 99.04 99.04 3.53e-67 PDB 2BIR "Additivity Of Substrate Binding In Ribonuclease T1 (Y42a Mutant)" 100.00 104 98.08 98.08 3.09e-66 PDB 2BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 2GSP "Ribonuclease T12',3'-Cgps And 3'-Gmp, 2 Days" 100.00 104 100.00 100.00 3.17e-68 PDB 2HOH "Ribonuclease T1 (n9a Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 2.44e-67 PDB 2RNT "Three-Dimensional Structure Of Ribonuclease T1 Complexed With Guanylyl-2(Prime),5(Prime)-Guanosine At 1.8 Angstroms Resolution" 100.00 104 100.00 100.00 3.17e-68 PDB 3BIR "Disecting Histidine Interactions In Ribonuclease T1 By Asn And Gln Substitutions" 100.00 104 99.04 100.00 3.17e-67 PDB 3BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 3GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 4 Days" 100.00 104 100.00 100.00 3.17e-68 PDB 3HOH "Ribonuclease T1 (Thr93gln Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 1.65e-67 PDB 3RNT "Crystal Structure Of Guanosine-Free Ribonuclease T1, Complexed With Vanadate(V), Suggests Conformational Change Upon Substrate " 100.00 104 100.00 100.00 3.17e-68 PDB 3SYU "Re-Refined Coordinates For Pdb Entry 1det - Ribonuclease T1 Carboxymethylated At Glu 58 In Complex With 2'gmp" 100.00 104 98.08 99.04 1.01e-66 PDB 3URP "Re-refinement Of Pdb Entry 5rnt - Ribonuclease T1 With Guanosine-3', 5'-diphosphate And Phosphate Ion Bound" 100.00 104 100.00 100.00 3.17e-68 PDB 4BIR "Ribonuclease T1: Free His92gln Mutant" 100.00 104 99.04 99.04 2.38e-67 PDB 4BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 4GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 7 Days" 100.00 104 100.00 100.00 3.17e-68 PDB 4HOH "Ribonuclease T1 (Thr93ala Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 1.52e-67 PDB 4RNT "His 92 Ala Mutation In Ribonuclease T1 Induces Segmental Flexibility. An X-Ray Study" 100.00 104 99.04 99.04 5.40e-67 PDB 5BIR "Disecting Histidine Interactions In Ribonuclease T1 Using Asn And Gln Mutations" 100.00 104 99.04 99.04 2.38e-67 PDB 5BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.17e-68 PDB 5GSP "Ribonuclease T13'-Gmp, 9 Weeks" 100.00 104 100.00 100.00 3.17e-68 PDB 5HOH "Ribonuclease T1 (Asn9alaTHR93ALA DOUBLEMUTANT) COMPLEXED With 2'gmp" 100.00 104 98.08 98.08 1.15e-66 PDB 5RNT "X-Ray Analysis Of Cubic Crystals Of The Complex Formed Between Ribonuclease T1 And Guanosine-3',5'-Bisphosphate" 100.00 104 100.00 100.00 3.17e-68 PDB 6GSP "Ribonuclease T1/3'-gmp, 15 Weeks" 100.00 104 100.00 100.00 3.17e-68 PDB 6RNT "Crystal Structure Of Ribonuclease T1 Complexed With Adenosine 2'-monophosphate At 1.8-angstroms Resolution" 100.00 104 100.00 100.00 3.17e-68 PDB 7GSP "Ribonuclease T12',3'-Cgps, Non-Productive" 100.00 104 100.00 100.00 3.17e-68 PDB 7RNT "Crystal Structure Of The Tyr45trp Mutant Of Ribonuclease T1 In A Complex With 2'-Adenylic Acid" 100.00 104 99.04 100.00 1.32e-67 PDB 8RNT "Structure Of Ribonuclease T1 Complexed With Zinc(Ii) At 1.8 Angstroms Resolution: A Zn2+.6h2o.Carboxylate Clathrate" 100.00 104 100.00 100.00 3.17e-68 PDB 9RNT "Ribonuclease T1 With Free Recognition And Catalytic Site: Crystal Structure Analysis At 1.5 Angstroms Resolution" 100.00 104 100.00 100.00 3.17e-68 DBJ BAA05707 "ribonuclease T1 [Aspergillus oryzae]" 100.00 130 99.04 100.00 1.62e-68 DBJ BAA08407 "ribonuclease T1 [Aspergillus oryzae]" 100.00 130 99.04 100.00 1.62e-68 DBJ BAE64671 "unnamed protein product [Aspergillus oryzae RIB40]" 100.00 130 99.04 100.00 1.62e-68 EMBL CAA30560 "unnamed protein product [Aspergillus oryzae]" 100.00 104 100.00 100.00 3.17e-68 GB AAA72541 "RNase T1 [synthetic construct]" 100.00 105 99.04 100.00 1.12e-67 GB AAA72994 "fusion gene containing ompA-signal peptide/RNase T1 [synthetic construct]" 100.00 125 100.00 100.00 2.85e-69 GB EED52238 "extracellular guanyl-specific ribonuclease RntA [Aspergillus flavus NRRL3357]" 100.00 130 99.04 100.00 1.62e-68 GB EIT74451 "guanyl-specific ribonuclease T1 [Aspergillus oryzae 3.042]" 100.00 130 99.04 100.00 1.62e-68 GB KDE77875 "guanyl-specific ribonuclease T1 [Aspergillus oryzae 100-8]" 100.00 130 99.04 100.00 1.62e-68 REF XP_001825804 "guanyl-specific ribonuclease T1 [Aspergillus oryzae RIB40]" 100.00 130 99.04 100.00 1.62e-68 REF XP_002377402 "extracellular guanyl-specific ribonuclease RntA [Aspergillus flavus NRRL3357]" 100.00 130 99.04 100.00 1.62e-68 SP P00651 "RecName: Full=Guanyl-specific ribonuclease T1; Short=RNase T1; Flags: Precursor" 100.00 130 99.04 100.00 1.62e-68 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RNase_T1 'Aspergillus oryzae' 5062 Eukaryota Metazoa Aspergillus oryzae 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 $RNase_T1 'recombinant technology' . Escherichia coli DH5alpha pA2T1 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 $RNase_T1 2 mM '[U-95% 13C; U-95% 15N]' D2O 10 % [U-2H] H2O 90 % '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 Avance _Field_strength 500 _Details '1H{13C,15N}-triple-resonance three-axis PFG 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_ ############################# # NMR applied experiments # ############################# save_3D_Ca-coupled_[15N,1H]-TROSY-HNCO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled [15N,1H]-TROSY-HNCO' _Sample_label $doubly_labeled save_ save_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_Ca-coupled_HA(CACO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ca-coupled HA(CACO)NH' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-iHNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' _Sample_label $doubly_labeled save_ save_3D_Ha-coupled_ct-[15N,1H]-TROSY-HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' _Sample_label $doubly_labeled save_ save_3D_1Ha-13Ca_multiple-quantum_HCAN_quantitative_J_correlation_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' _Sample_label $doubly_labeled save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . pH pressure 1 . atm temperature 308 . 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 2 CYS CA 2 CYS C 52.26 . . 0.50 2 1JCACO 3 ASP CA 3 ASP C 53.32 . . 0.50 3 1JCACO 4 TYR CA 4 TYR C 52.82 . . 0.50 4 1JCACO 5 THR CA 5 THR C 52.30 . . 0.50 5 1JCACO 6 CYS CA 6 CYS C 51.58 . . 0.50 6 1JCACO 7 GLY CA 7 GLY C 52.99 . . 0.50 7 1JCACO 8 SER CA 8 SER C 51.95 . . 0.50 8 1JCACO 9 ASN CA 9 ASN C 53.65 . . 0.50 9 1JCACO 10 CYS CA 10 CYS C 54.52 . . 0.50 10 1JCACO 11 TYR CA 11 TYR C 52.72 . . 0.50 11 1JCACO 12 SER CA 12 SER C 50.90 . . 0.50 12 1JCACO 13 SER CA 13 SER C 50.48 . . 0.50 13 1JCACO 14 SER CA 14 SER C 50.24 . . 0.50 14 1JCACO 15 ASP CA 15 ASP C 51.74 . . 0.50 15 1JCACO 16 VAL CA 16 VAL C 53.47 . . 0.50 16 1JCACO 17 SER CA 17 SER C 50.56 . . 0.50 17 1JCACO 18 THR CA 18 THR C 51.37 . . 0.50 18 1JCACO 19 ALA CA 19 ALA C 52.57 . . 0.50 19 1JCACO 20 GLN CA 20 GLN C 52.90 . . 0.50 20 1JCACO 21 ALA CA 21 ALA C 52.53 . . 0.50 21 1JCACO 22 ALA CA 22 ALA C 52.51 . . 0.50 22 1JCACO 23 GLY CA 23 GLY C 52.85 . . 0.50 23 1JCACO 24 TYR CA 24 TYR C 53.34 . . 0.50 24 1JCACO 25 LYS CA 25 LYS C 52.83 . . 0.50 25 1JCACO 26 LEU CA 26 LEU C 52.92 . . 0.50 26 1JCACO 27 HIS CA 27 HIS C 52.11 . . 0.50 27 1JCACO 28 GLU CA 28 GLU C 52.60 . . 0.50 28 1JCACO 29 ASP CA 29 ASP C 52.91 . . 0.50 29 1JCACO 30 GLY CA 30 GLY C 52.42 . . 0.50 30 1JCACO 31 GLU CA 31 GLU C 52.49 . . 0.50 31 1JCACO 32 THR CA 32 THR C 52.63 . . 0.50 32 1JCACO 33 VAL CA 33 VAL C 52.66 . . 0.50 33 1JCACO 36 ASN CA 36 ASN C 52.43 . . 0.50 34 1JCACO 37 SER CA 37 SER C 52.11 . . 0.50 35 1JCACO 39 PRO CA 39 PRO C 52.33 . . 0.50 36 1JCACO 41 LYS CA 41 LYS C 52.51 . . 0.50 37 1JCACO 42 TYR CA 42 TYR C 54.17 . . 0.50 38 1JCACO 43 ASN CA 43 ASN C 53.40 . . 0.50 39 1JCACO 44 ASN CA 44 ASN C 52.53 . . 0.50 40 1JCACO 45 TYR CA 45 TYR C 52.34 . . 0.50 41 1JCACO 46 GLU CA 46 GLU C 52.56 . . 0.50 42 1JCACO 47 GLY CA 47 GLY C 52.94 . . 0.50 43 1JCACO 48 PHE CA 48 PHE C 51.74 . . 0.50 44 1JCACO 49 ASP CA 49 ASP C 53.17 . . 0.50 45 1JCACO 50 PHE CA 50 PHE C 52.51 . . 0.50 46 1JCACO 51 SER CA 51 SER C 52.80 . . 0.50 47 1JCACO 52 VAL CA 52 VAL C 51.38 . . 0.50 48 1JCACO 53 SER CA 53 SER C 51.86 . . 0.50 49 1JCACO 55 PRO CA 55 PRO C 52.47 . . 0.50 50 1JCACO 56 TYR CA 56 TYR C 52.37 . . 0.50 51 1JCACO 57 TYR CA 57 TYR C 52.74 . . 0.50 52 1JCACO 58 GLU CA 58 GLU C 51.85 . . 0.50 53 1JCACO 60 PRO CA 60 PRO C 55.37 . . 0.50 54 1JCACO 61 ILE CA 61 ILE C 51.87 . . 0.50 55 1JCACO 62 LEU CA 62 LEU C 53.64 . . 0.50 56 1JCACO 63 SER CA 63 SER C 52.30 . . 0.50 57 1JCACO 64 SER CA 64 SER C 52.87 . . 0.50 58 1JCACO 65 GLY CA 65 GLY C 51.99 . . 0.50 59 1JCACO 66 ASP CA 66 ASP C 51.75 . . 0.50 60 1JCACO 67 VAL CA 67 VAL C 51.90 . . 0.50 61 1JCACO 68 TYR CA 68 TYR C 54.45 . . 0.50 62 1JCACO 73 PRO CA 73 PRO C 54.06 . . 0.50 63 1JCACO 74 GLY CA 74 GLY C 50.59 . . 0.50 64 1JCACO 75 ALA CA 75 ALA C 53.84 . . 0.50 65 1JCACO 76 ASP CA 76 ASP C 53.67 . . 0.50 66 1JCACO 77 ARG CA 77 ARG C 53.60 . . 0.50 67 1JCACO 78 VAL CA 78 VAL C 51.01 . . 0.50 68 1JCACO 79 VAL CA 79 VAL C 52.84 . . 0.50 69 1JCACO 80 PHE CA 80 PHE C 52.41 . . 0.50 70 1JCACO 81 ASN CA 81 ASN C 53.18 . . 0.50 71 1JCACO 82 GLU CA 82 GLU C 53.31 . . 0.50 72 1JCACO 83 ASN CA 83 ASN C 52.22 . . 0.50 73 1JCACO 84 ASN CA 84 ASN C 52.15 . . 0.50 74 1JCACO 85 GLN CA 85 GLN C 51.89 . . 0.50 75 1JCACO 86 LEU CA 86 LEU C 52.25 . . 0.50 76 1JCACO 87 ALA CA 87 ALA C 52.92 . . 0.50 77 1JCACO 88 GLY CA 88 GLY C 51.95 . . 0.50 78 1JCACO 89 VAL CA 89 VAL C 53.54 . . 0.50 79 1JCACO 90 ILE CA 90 ILE C 52.59 . . 0.50 80 1JCACO 91 THR CA 91 THR C 52.86 . . 0.50 81 1JCACO 92 HIS CA 92 HIS C 52.57 . . 0.50 82 1JCACO 93 THR CA 93 THR C 52.45 . . 0.50 83 1JCACO 94 GLY CA 94 GLY C 52.12 . . 0.50 84 1JCACO 95 ALA CA 95 ALA C 51.81 . . 0.50 85 1JCACO 96 SER CA 96 SER C 52.10 . . 0.50 86 1JCACO 98 ASN CA 98 ASN C 52.55 . . 0.50 87 1JCACO 99 ASN CA 99 ASN C 51.74 . . 0.50 88 1JCACO 100 PHE CA 100 PHE C 52.30 . . 0.50 89 1JCACO 101 VAL CA 101 VAL C 50.91 . . 0.50 90 1JCACO 102 GLU CA 102 GLU C 51.13 . . 0.50 91 1JCACO 103 CYS CA 103 CYS C 50.33 . . 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 1Ha-13Ca multiple-quantum HCAN quantitative J correlation' 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 ASP CA 3 ASP N 9.22 . . 0.50 2 1JCAN 4 TYR CA 4 TYR N 11.53 . . 0.50 3 1JCAN 5 THR CA 5 THR N 10.19 . . 0.50 4 1JCAN 6 CYS CA 6 CYS N 10.01 . . 0.50 5 1JCAN 7 GLY CA 7 GLY N 10.01 . . 0.50 6 1JCAN 8 SER CA 8 SER N 10.13 . . 0.50 7 1JCAN 9 ASN CA 9 ASN N 11.09 . . 0.50 8 1JCAN 10 CYS CA 10 CYS N 9.98 . . 0.50 9 1JCAN 11 TYR CA 11 TYR N 11.34 . . 0.50 10 1JCAN 12 SER CA 12 SER N 11.88 . . 0.50 11 1JCAN 13 SER CA 13 SER N 8.67 . . 0.50 12 1JCAN 14 SER CA 14 SER N 9.55 . . 0.50 13 1JCAN 15 ASP CA 15 ASP N 9.52 . . 0.50 14 1JCAN 16 VAL CA 16 VAL N 9.36 . . 0.50 15 1JCAN 17 SER CA 17 SER N 9.13 . . 0.50 16 1JCAN 18 THR CA 18 THR N 9.94 . . 0.50 17 1JCAN 19 ALA CA 19 ALA N 9.34 . . 0.50 18 1JCAN 20 GLN CA 20 GLN N 9.60 . . 0.50 19 1JCAN 21 ALA CA 21 ALA N 9.64 . . 0.50 20 1JCAN 22 ALA CA 22 ALA N 9.47 . . 0.50 21 1JCAN 23 GLY CA 23 GLY N 10.29 . . 0.50 22 1JCAN 24 TYR CA 24 TYR N 9.44 . . 0.50 23 1JCAN 25 LYS CA 25 LYS N 9.40 . . 0.50 24 1JCAN 26 LEU CA 26 LEU N 9.39 . . 0.50 25 1JCAN 27 HIS CA 27 HIS N 9.98 . . 0.50 26 1JCAN 28 GLU CA 28 GLU N 9.47 . . 0.50 27 1JCAN 29 ASP CA 29 ASP N 10.22 . . 0.50 28 1JCAN 30 GLY CA 30 GLY N 10.44 . . 0.50 29 1JCAN 31 GLU CA 31 GLU N 11.89 . . 0.50 30 1JCAN 32 THR CA 32 THR N 12.71 . . 0.50 31 1JCAN 33 VAL CA 33 VAL N 11.67 . . 0.50 32 1JCAN 34 GLY CA 34 GLY N 12.38 . . 0.50 33 1JCAN 37 SER CA 37 SER N 9.31 . . 0.50 34 1JCAN 38 TYR CA 38 TYR N 11.73 . . 0.50 35 1JCAN 39 PRO CA 39 PRO N 11.58 . . 0.50 36 1JCAN 40 HIS CA 40 HIS N 12.48 . . 0.50 37 1JCAN 41 LYS CA 41 LYS N 11.26 . . 0.50 38 1JCAN 42 TYR CA 42 TYR N 10.06 . . 0.50 39 1JCAN 43 ASN CA 43 ASN N 9.46 . . 0.50 40 1JCAN 44 ASN CA 44 ASN N 10.43 . . 0.50 41 1JCAN 45 TYR CA 45 TYR N 9.91 . . 0.50 42 1JCAN 46 GLU CA 46 GLU N 9.15 . . 0.50 43 1JCAN 47 GLY CA 47 GLY N 10.49 . . 0.50 44 1JCAN 48 PHE CA 48 PHE N 11.34 . . 0.50 45 1JCAN 49 ASP CA 49 ASP N 9.41 . . 0.50 46 1JCAN 50 PHE CA 50 PHE N 11.56 . . 0.50 47 1JCAN 51 SER CA 51 SER N 9.94 . . 0.50 48 1JCAN 52 VAL CA 52 VAL N 11.92 . . 0.50 49 1JCAN 53 SER CA 53 SER N 11.97 . . 0.50 50 1JCAN 54 SER CA 54 SER N 12.12 . . 0.50 51 1JCAN 55 PRO CA 55 PRO N 12.60 . . 0.50 52 1JCAN 56 TYR CA 56 TYR N 12.32 . . 0.50 53 1JCAN 57 TYR CA 57 TYR N 11.53 . . 0.50 54 1JCAN 58 GLU CA 58 GLU N 11.02 . . 0.50 55 1JCAN 59 TRP CA 59 TRP N 10.21 . . 0.50 56 1JCAN 60 PRO CA 60 PRO N 10.69 . . 0.50 57 1JCAN 61 ILE CA 61 ILE N 10.90 . . 0.50 58 1JCAN 62 LEU CA 62 LEU N 10.89 . . 0.50 59 1JCAN 63 SER CA 63 SER N 9.88 . . 0.50 60 1JCAN 64 SER CA 64 SER N 10.30 . . 0.50 61 1JCAN 65 GLY CA 65 GLY N 10.22 . . 0.50 62 1JCAN 66 ASP CA 66 ASP N 11.88 . . 0.50 63 1JCAN 67 VAL CA 67 VAL N 11.04 . . 0.50 64 1JCAN 68 TYR CA 68 TYR N 10.89 . . 0.50 65 1JCAN 69 SER CA 69 SER N 9.87 . . 0.50 66 1JCAN 71 GLY CA 71 GLY N 12.49 . . 0.50 67 1JCAN 73 PRO CA 73 PRO N 9.72 . . 0.50 68 1JCAN 74 GLY CA 74 GLY N 12.54 . . 0.50 69 1JCAN 75 ALA CA 75 ALA N 9.48 . . 0.50 70 1JCAN 76 ASP CA 76 ASP N 11.77 . . 0.50 71 1JCAN 77 ARG CA 77 ARG N 11.39 . . 0.50 72 1JCAN 78 VAL CA 78 VAL N 10.40 . . 0.50 73 1JCAN 79 VAL CA 79 VAL N 10.22 . . 0.50 74 1JCAN 80 PHE CA 80 PHE N 12.59 . . 0.50 75 1JCAN 81 ASN CA 81 ASN N 13.21 . . 0.50 76 1JCAN 82 GLU CA 82 GLU N 9.69 . . 0.50 77 1JCAN 83 ASN CA 83 ASN N 10.14 . . 0.50 78 1JCAN 84 ASN CA 84 ASN N 10.33 . . 0.50 79 1JCAN 85 GLN CA 85 GLN N 11.41 . . 0.50 80 1JCAN 86 LEU CA 86 LEU N 10.26 . . 0.50 81 1JCAN 87 ALA CA 87 ALA N 8.96 . . 0.50 82 1JCAN 88 GLY CA 88 GLY N 13.70 . . 0.50 83 1JCAN 89 VAL CA 89 VAL N 10.49 . . 0.50 84 1JCAN 90 ILE CA 90 ILE N 11.79 . . 0.50 85 1JCAN 91 THR CA 91 THR N 11.80 . . 0.50 86 1JCAN 92 HIS CA 92 HIS N 10.15 . . 0.50 87 1JCAN 93 THR CA 93 THR N 10.99 . . 0.50 88 1JCAN 94 GLY CA 94 GLY N 10.22 . . 0.50 89 1JCAN 95 ALA CA 95 ALA N 11.74 . . 0.50 90 1JCAN 96 SER CA 96 SER N 11.66 . . 0.50 91 1JCAN 97 GLY CA 97 GLY N 11.33 . . 0.50 92 1JCAN 98 ASN CA 98 ASN N 12.19 . . 0.50 93 1JCAN 99 ASN CA 99 ASN N 12.16 . . 0.50 94 1JCAN 100 PHE CA 100 PHE N 11.87 . . 0.50 95 1JCAN 101 VAL CA 101 VAL N 11.49 . . 0.50 96 1JCAN 103 CYS CA 103 CYS N 11.36 . . 0.50 97 1JCAN 104 THR CA 104 THR N 10.48 . . 0.50 stop_ save_ save_1JCaHa _Saveframe_category coupling_constants _Details '28-ms constant-time Ca evolution in 3D TROSY experiments' loop_ _Experiment_label '3D Ca-coupled HA(CACO)NH' '3D Ha-coupled ct-[15N,1H]-TROSY-iHNCA' '3D Ha-coupled ct-[15N,1H]-TROSY-HN(CO)CA' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name protein _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 1JCAHA 1 ALA CA 1 ALA HA 145.81 . . 0.50 2 1JCAHA 2 CYS CA 2 CYS HA 145.29 . . 0.50 3 1JCAHA 3 ASP CA 3 ASP HA 147.64 . . 0.50 4 1JCAHA 4 TYR CA 4 TYR HA 145.03 . . 0.50 5 1JCAHA 5 THR CA 5 THR HA 143.54 . . 0.50 6 1JCAHA 6 CYS CA 6 CYS HA 142.84 . . 0.50 7 1JCAHA 8 SER CA 8 SER HA 140.14 . . 0.50 8 1JCAHA 9 ASN CA 9 ASN HA 145.15 . . 0.50 9 1JCAHA 10 CYS CA 10 CYS HA 144.99 . . 0.50 10 1JCAHA 11 TYR CA 11 TYR HA 143.04 . . 0.50 11 1JCAHA 12 SER CA 12 SER HA 140.08 . . 0.50 12 1JCAHA 13 SER CA 13 SER HA 141.96 . . 0.50 13 1JCAHA 14 SER CA 14 SER HA 147.55 . . 0.50 14 1JCAHA 15 ASP CA 15 ASP HA 151.12 . . 0.50 15 1JCAHA 16 VAL CA 16 VAL HA 146.21 . . 0.50 16 1JCAHA 17 SER CA 17 SER HA 145.69 . . 0.50 17 1JCAHA 18 THR CA 18 THR HA 148.39 . . 0.50 18 1JCAHA 19 ALA CA 19 ALA HA 149.08 . . 0.50 19 1JCAHA 20 GLN CA 20 GLN HA 146.84 . . 0.50 20 1JCAHA 21 ALA CA 21 ALA HA 148.80 . . 0.50 21 1JCAHA 22 ALA CA 22 ALA HA 149.57 . . 0.50 22 1JCAHA 24 TYR CA 24 TYR HA 146.88 . . 0.50 23 1JCAHA 25 LYS CA 25 LYS HA 148.72 . . 0.50 24 1JCAHA 26 LEU CA 26 LEU HA 147.45 . . 0.50 25 1JCAHA 27 HIS CA 27 HIS HA 152.81 . . 0.50 26 1JCAHA 28 GLU CA 28 GLU HA 147.81 . . 0.50 27 1JCAHA 29 ASP CA 29 ASP HA 143.77 . . 0.50 28 1JCAHA 31 GLU CA 31 GLU HA 140.44 . . 0.50 29 1JCAHA 32 THR CA 32 THR HA 140.66 . . 0.50 30 1JCAHA 33 VAL CA 33 VAL HA 139.19 . . 0.50 31 1JCAHA 36 ASN CA 36 ASN HA 139.70 . . 0.50 32 1JCAHA 37 SER CA 37 SER HA 135.72 . . 0.50 33 1JCAHA 38 TYR CA 38 TYR HA 141.65 . . 0.50 34 1JCAHA 39 PRO CA 39 PRO HA 147.00 . . 0.50 35 1JCAHA 40 HIS CA 40 HIS HA 142.37 . . 0.50 36 1JCAHA 41 LYS CA 41 LYS HA 144.85 . . 0.50 37 1JCAHA 42 TYR CA 42 TYR HA 142.93 . . 0.50 38 1JCAHA 43 ASN CA 43 ASN HA 144.80 . . 0.50 39 1JCAHA 44 ASN CA 44 ASN HA 135.04 . . 0.50 40 1JCAHA 45 TYR CA 45 TYR HA 145.78 . . 0.50 41 1JCAHA 46 GLU CA 46 GLU HA 146.47 . . 0.50 42 1JCAHA 48 PHE CA 48 PHE HA 144.33 . . 0.50 43 1JCAHA 49 ASP CA 49 ASP HA 141.36 . . 0.50 44 1JCAHA 50 PHE CA 50 PHE HA 143.05 . . 0.50 45 1JCAHA 51 SER CA 51 SER HA 140.26 . . 0.50 46 1JCAHA 52 VAL CA 52 VAL HA 142.24 . . 0.50 47 1JCAHA 53 SER CA 53 SER HA 141.72 . . 0.50 48 1JCAHA 54 SER CA 54 SER HA 141.25 . . 0.50 49 1JCAHA 55 PRO CA 55 PRO HA 145.36 . . 0.50 50 1JCAHA 56 TYR CA 56 TYR HA 143.19 . . 0.50 51 1JCAHA 57 TYR CA 57 TYR HA 143.86 . . 0.50 52 1JCAHA 58 GLU CA 58 GLU HA 141.22 . . 0.50 53 1JCAHA 59 TRP CA 59 TRP HA 141.07 . . 0.50 54 1JCAHA 60 PRO CA 60 PRO HA 143.06 . . 0.50 55 1JCAHA 61 ILE CA 61 ILE HA 139.20 . . 0.50 56 1JCAHA 62 LEU CA 62 LEU HA 141.16 . . 0.50 57 1JCAHA 63 SER CA 63 SER HA 142.35 . . 0.50 58 1JCAHA 64 SER CA 64 SER HA 145.96 . . 0.50 59 1JCAHA 66 ASP CA 66 ASP HA 144.76 . . 0.50 60 1JCAHA 67 VAL CA 67 VAL HA 139.68 . . 0.50 61 1JCAHA 68 TYR CA 68 TYR HA 143.37 . . 0.50 62 1JCAHA 69 SER CA 69 SER HA 135.59 . . 0.50 63 1JCAHA 73 PRO CA 73 PRO HA 150.53 . . 0.50 64 1JCAHA 75 ALA CA 75 ALA HA 143.61 . . 0.50 65 1JCAHA 76 ASP CA 76 ASP HA 143.78 . . 0.50 66 1JCAHA 77 ARG CA 77 ARG HA 142.09 . . 0.50 67 1JCAHA 78 VAL CA 78 VAL HA 139.93 . . 0.50 68 1JCAHA 79 VAL CA 79 VAL HA 143.53 . . 0.50 69 1JCAHA 80 PHE CA 80 PHE HA 140.88 . . 0.50 70 1JCAHA 81 ASN CA 81 ASN HA 136.96 . . 0.50 71 1JCAHA 82 GLU CA 82 GLU HA 146.41 . . 0.50 72 1JCAHA 83 ASN CA 83 ASN HA 140.73 . . 0.50 73 1JCAHA 84 ASN CA 84 ASN HA 136.09 . . 0.50 74 1JCAHA 85 GLN CA 85 GLN HA 141.28 . . 0.50 75 1JCAHA 86 LEU CA 86 LEU HA 141.75 . . 0.50 76 1JCAHA 87 ALA CA 87 ALA HA 144.59 . . 0.50 77 1JCAHA 89 VAL CA 89 VAL HA 142.07 . . 0.50 78 1JCAHA 90 ILE CA 90 ILE HA 139.29 . . 0.50 79 1JCAHA 91 THR CA 91 THR HA 143.08 . . 0.50 80 1JCAHA 92 HIS CA 92 HIS HA 145.37 . . 0.50 81 1JCAHA 93 THR CA 93 THR HA 141.94 . . 0.50 82 1JCAHA 95 ALA CA 95 ALA HA 140.98 . . 0.50 83 1JCAHA 96 SER CA 96 SER HA 142.51 . . 0.50 84 1JCAHA 98 ASN CA 98 ASN HA 138.87 . . 0.50 85 1JCAHA 99 ASN CA 99 ASN HA 142.87 . . 0.50 86 1JCAHA 100 PHE CA 100 PHE HA 142.97 . . 0.50 87 1JCAHA 101 VAL CA 101 VAL HA 137.76 . . 0.50 88 1JCAHA 102 GLU CA 102 GLU HA 142.36 . . 0.50 89 1JCAHA 103 CYS CA 103 CYS HA 145.24 . . 0.50 90 1JCAHA 104 THR CA 104 THR HA 138.30 . . 0.50 stop_ save_ save_1JCaCb _Saveframe_category coupling_constants _Details ; Ca evolution time typically 70-90ms same 3D on all samples 500 or 800 ; 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 2 CYS CA 2 CYS CB 36.75 . . 0.50 2 1JCACB 3 ASP CA 3 ASP CB 34.52 . . 0.50 3 1JCACB 4 TYR CA 4 TYR CB 32.70 . . 0.50 4 1JCACB 5 THR CA 5 THR CB 39.10 . . 0.50 5 1JCACB 6 CYS CA 6 CYS CB 39.89 . . 0.50 6 1JCACB 8 SER CA 8 SER CB 38.70 . . 0.50 7 1JCACB 9 ASN CA 9 ASN CB 37.28 . . 0.50 8 1JCACB 10 CYS CA 10 CYS CB 37.03 . . 0.50 9 1JCACB 11 TYR CA 11 TYR CB 32.79 . . 0.50 10 1JCACB 12 SER CA 12 SER CB 37.55 . . 0.50 11 1JCACB 14 SER CA 14 SER CB 37.72 . . 0.50 12 1JCACB 15 ASP CA 15 ASP CB 34.50 . . 0.50 13 1JCACB 16 VAL CA 16 VAL CB 32.72 . . 0.50 14 1JCACB 17 SER CA 17 SER CB 34.30 . . 0.50 15 1JCACB 18 THR CA 18 THR CB 37.62 . . 0.50 16 1JCACB 19 ALA CA 19 ALA CB 33.37 . . 0.50 17 1JCACB 20 GLN CA 20 GLN CB 33.29 . . 0.50 18 1JCACB 21 ALA CA 21 ALA CB 33.27 . . 0.50 19 1JCACB 22 ALA CA 22 ALA CB 33.32 . . 0.50 20 1JCACB 24 TYR CA 24 TYR CB 32.04 . . 0.50 21 1JCACB 25 LYS CA 25 LYS CB 32.57 . . 0.50 22 1JCACB 26 LEU CA 26 LEU CB 32.78 . . 0.50 23 1JCACB 27 HIS CA 27 HIS CB 32.83 . . 0.50 24 1JCACB 28 GLU CA 28 GLU CB 33.22 . . 0.50 25 1JCACB 29 ASP CA 29 ASP CB 37.47 . . 0.50 26 1JCACB 31 GLU CA 31 GLU CB 33.62 . . 0.50 27 1JCACB 32 THR CA 32 THR CB 36.36 . . 0.50 28 1JCACB 33 VAL CA 33 VAL CB 33.11 . . 0.50 29 1JCACB 36 ASN CA 36 ASN CB 38.73 . . 0.50 30 1JCACB 37 SER CA 37 SER CB 41.31 . . 0.50 31 1JCACB 39 PRO CA 39 PRO CB 31.88 . . 0.50 32 1JCACB 41 LYS CA 41 LYS CB 33.28 . . 0.50 33 1JCACB 42 TYR CA 42 TYR CB 34.56 . . 0.50 34 1JCACB 43 ASN CA 43 ASN CB 36.17 . . 0.50 35 1JCACB 44 ASN CA 44 ASN CB 43.38 . . 0.50 36 1JCACB 45 TYR CA 45 TYR CB 33.60 . . 0.50 37 1JCACB 46 GLU CA 46 GLU CB 33.35 . . 0.50 38 1JCACB 48 PHE CA 48 PHE CB 33.03 . . 0.50 39 1JCACB 49 ASP CA 49 ASP CB 39.50 . . 0.50 40 1JCACB 50 PHE CA 50 PHE CB 34.42 . . 0.50 41 1JCACB 51 SER CA 51 SER CB 38.59 . . 0.50 42 1JCACB 52 VAL CA 52 VAL CB 33.26 . . 0.50 43 1JCACB 53 SER CA 53 SER CB 35.97 . . 0.50 44 1JCACB 55 PRO CA 55 PRO CB 31.11 . . 0.50 45 1JCACB 56 TYR CA 56 TYR CB 32.66 . . 0.50 46 1JCACB 57 TYR CA 57 TYR CB 31.85 . . 0.50 47 1JCACB 58 GLU CA 58 GLU CB 34.44 . . 0.50 48 1JCACB 60 PRO CA 60 PRO CB 31.90 . . 0.50 49 1JCACB 61 ILE CA 61 ILE CB 34.79 . . 0.50 50 1JCACB 62 LEU CA 62 LEU CB 33.49 . . 0.50 51 1JCACB 63 SER CA 63 SER CB 36.10 . . 0.50 52 1JCACB 64 SER CA 64 SER CB 37.12 . . 0.50 53 1JCACB 66 ASP CA 66 ASP CB 34.93 . . 0.50 54 1JCACB 67 VAL CA 67 VAL CB 33.76 . . 0.50 55 1JCACB 68 TYR CA 68 TYR CB 33.15 . . 0.50 56 1JCACB 73 PRO CA 73 PRO CB 32.76 . . 0.50 57 1JCACB 75 ALA CA 75 ALA CB 34.37 . . 0.50 58 1JCACB 76 ASP CA 76 ASP CB 35.18 . . 0.50 59 1JCACB 77 ARG CA 77 ARG CB 32.52 . . 0.50 60 1JCACB 78 VAL CA 78 VAL CB 34.98 . . 0.50 61 1JCACB 79 VAL CA 79 VAL CB 35.26 . . 0.50 62 1JCACB 80 PHE CA 80 PHE CB 32.43 . . 0.50 63 1JCACB 81 ASN CA 81 ASN CB 38.58 . . 0.50 64 1JCACB 82 GLU CA 82 GLU CB 33.06 . . 0.50 65 1JCACB 83 ASN CA 83 ASN CB 38.97 . . 0.50 66 1JCACB 84 ASN CA 84 ASN CB 43.73 . . 0.50 67 1JCACB 85 GLN CA 85 GLN CB 34.60 . . 0.50 68 1JCACB 86 LEU CA 86 LEU CB 33.97 . . 0.50 69 1JCACB 87 ALA CA 87 ALA CB 34.15 . . 0.50 70 1JCACB 89 VAL CA 89 VAL CB 35.22 . . 0.50 71 1JCACB 90 ILE CA 90 ILE CB 33.53 . . 0.50 72 1JCACB 91 THR CA 91 THR CB 36.19 . . 0.50 73 1JCACB 92 HIS CA 92 HIS CB 34.65 . . 0.50 74 1JCACB 93 THR CA 93 THR CB 39.88 . . 0.50 75 1JCACB 95 ALA CA 95 ALA CB 34.19 . . 0.50 76 1JCACB 96 SER CA 96 SER CB 37.76 . . 0.50 77 1JCACB 98 ASN CA 98 ASN CB 39.49 . . 0.50 78 1JCACB 99 ASN CA 99 ASN CB 35.49 . . 0.50 79 1JCACB 100 PHE CA 100 PHE CB 32.51 . . 0.50 80 1JCACB 101 VAL CA 101 VAL CB 33.57 . . 0.50 81 1JCACB 102 GLU CA 102 GLU CB 33.76 . . 0.50 82 1JCACB 103 CYS CA 103 CYS CB 34.66 . . 0.50 stop_ save_