data_16469 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3J coupling constants related to the phi-torsion angles in Ribonuclease T1 (EC 3.1.27.3) ; _BMRB_accession_number 16469 _BMRB_flat_file_name bmr16469.str _Entry_type original _Submission_date 2009-08-27 _Accession_date 2009-08-27 _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 6 stop_ loop_ _Data_type _Data_type_count "coupling constants" 512 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-25 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 133 '1H chemical-shift assignments for Ribonuclease T1' 15905 '1J(CA,X) coupling constants in Ribonuclease T1' 1658 '15N chemical-shift assignments for Ribonuclease T1' 16580 '2J coupling constants in Ribonuclease T1 from Aspergillus oryzae' stop_ _Original_release_date 2012-04-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Refinement of Protein Tertiary Structure by Using Spin-Spin Coupling Constants from Nuclear Magnetic Resonance Measurements' _Citation_status published _Citation_type 'book chapter' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Lohr Frank . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title 'Protein Structure' _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN 978-953-51-0555-8 _Conference_state_province . _Conference_abstract_number . _Page_first 95 _Page_last 120 _Year 2012 _Details ; Protein Structure, Dr. Eshel Faraggi (Ed.), ISBN: 978-953-51-0555-8, InTech, Rijeka, Croatia Available from: http://www.intechopen.com/books/protein-structure/refinement-of-protein-tertiary-structure-by-using-spin-spin-coupling-constants-from-nuclear-magnetic (Chapter 4, Pages 95-120, book published online as of April 20th, 2012) ; loop_ _Keyword 'conformational exchange' 'coupling constants' 'data mining' 'degrees of freedom' 'Karplus parameters' 'ribonuclease T1' 'signal lineshape fitting' statistics 'torsion angles' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_Lohr_&_Ruterjans_1995 _Saveframe_category citation _Citation_full . _Citation_title '(H)NCAHA and (H)CANNH experiments for the determination of vicinal coupling constants related to the f-torsion angle' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7881271 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr Frank . . 2 Ruterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 25 _Page_last 36 _Year 1995 _Details . loop_ _Keyword '3JHNCO measurement' stop_ save_ save_Wang_&_Bax_1995 _Saveframe_category citation _Citation_full . _Citation_title 'Reparametrization of the Karplus relation for 3J(Ha-N) and 3J(HN-CO) in peptides from uniformly 13C/15N-enriched human ubiquitin' _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 Wang A. C. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 117 _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 1810 _Page_last 1813 _Year 1995 _Details . loop_ _Keyword '3JHNCO measurement' stop_ save_ save_Hu_&_Bax_1996 _Saveframe_category citation _Citation_full . _Citation_title 'Measurement of three-bond 13C-13C J couplings between carbonyl and carbonyl/carboxyl carbons in 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 Hu J. S . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 118 _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 8170 _Page_last 8171 _Year 1996 _Details . loop_ _Keyword '3JCOCO measurement' stop_ save_ save_Schmidt_et_al_1996 _Saveframe_category citation _Citation_full . _Citation_title 'Heteronuclear relayed E.COSY applied to the determination of accurate 3J(HN,CO) and 3J(Hb,CO) coupling constants in Desulfovibrio vulgaris flavodoxin' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 8616270 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Jurgen M. . 2 Lohr Frank . . 3 Ruterjans Heinz . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 142 _Page_last 152 _Year 1996 _Details . loop_ _Keyword '3JHNCO measurement' stop_ save_ save_Wang_&_Bax_1996 _Saveframe_category citation _Citation_full . _Citation_title 'Determination of the backbone dihedral angle f in human ubiquitin from reparametrized empirical Karplus equations' _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 Wang A. C. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 118 _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 2483 _Page_last 2494 _Year 1996 _Details . loop_ _Keyword '3JHNCB measurement' stop_ save_ save_Hu_&_Bax_1997 _Saveframe_category citation _Citation_full . _Citation_title 'Determination of f and c1 angles in proteins from 13C-13C three-bond couplings measured by three-dimensional heteronuclear NMR. How planar is the peptide bond?' _Citation_status 'in preparation' _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 J. S. . 2 Bax A. . . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full . _Journal_volume 119 _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 6360 _Page_last 6368 _Year 1997 _Details . loop_ _Keyword '3JCOCB measurement' stop_ save_ save_Lohr_et_al_1997 _Saveframe_category citation _Citation_full . _Citation_title 'Application of H(N)CA,CO-E.COSY experiments for calibrating the f-angular dependences of vicinal J(COi-1,Hai), J(COi-1,COi), and J(COi-1,Cbi) in proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lohr F. . . 2 Blumel M. . . 3 Schmidt J. M. . 4 Ruterjans H. . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full . _Journal_volume 10 _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution . _Thesis_institution_city . _Thesis_institution_country . _Page_first 107 _Page_last 118 _Year 1997 _Details . loop_ _Keyword '3JCOCB measurement' '3JCOCO measurement' '3JCOHA measurement' stop_ save_ save_Lohr_et_al_1999 _Saveframe_category citation _Citation_full . _Citation_title 'Simultaneous measurement of 3JHN,Ha and 3JHa,Hb coupling constants in 13C,15N-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 Lohr F . . 2 Schmidt J M. . 3 Ruterjans H . . 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 11821 _Page_last 11826 _Year 1999 _Details . loop_ _Keyword '3JHNHA 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 'Ribonuclease T1' $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 2015-08-12 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 15905 RNase_T1 100.00 104 100.00 100.00 3.21e-68 BMRB 1658 "ribonuclease T1" 100.00 104 100.00 100.00 3.21e-68 BMRB 16580 RNase_T1 100.00 104 100.00 100.00 3.21e-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 1.09e-67 PDB 1BIR "Ribonuclease T1, Phe 100 To Ala Mutant Complexed With 2' Gmp" 100.00 104 99.04 99.04 4.50e-67 PDB 1BU4 "Ribonuclease 1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 1BVI "Ribonuclease T1 (Wildtype) Complexed With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 1DET "Ribonuclease T1 Carboxymethylated At Glu 58 In Complex With 2'gmp" 100.00 104 98.08 99.04 1.02e-66 PDB 1FYS "Ribonuclease T1 V16c Mutant" 100.00 104 99.04 99.04 3.17e-67 PDB 1FZU "Rnase T1 V78a Mutant" 100.00 104 99.04 99.04 1.21e-67 PDB 1G02 "Ribonuclease T1 V16s Mutant" 100.00 104 99.04 99.04 2.55e-67 PDB 1GSP "Ribonuclease T1 Complexed With 2',3'-Cgps, 1 Day" 100.00 104 100.00 100.00 3.21e-68 PDB 1HYF "Ribonuclease T1 V16a Mutant In Complex With Sr2+" 100.00 104 99.04 99.04 1.21e-67 PDB 1HZ1 "Ribonuclease T1 V16a Mutant In Complex With Mg2+" 100.00 104 99.04 99.04 1.21e-67 PDB 1I0V "Ribonuclease T1 In Complex With 2'gmp (Form I Crystal)" 100.00 104 100.00 100.00 3.21e-68 PDB 1I0X "Ribonuclease T1 In Complex With 2'gmp (Form Ii Crystal)" 100.00 104 100.00 100.00 3.21e-68 PDB 1I2E "Ribonuclease T1 V16a Mutant, Form I" 100.00 104 99.04 99.04 1.21e-67 PDB 1I2F "Ribonuclease T1 V16a Mutant, Form Ii" 100.00 104 99.04 99.04 1.21e-67 PDB 1I2G "Ribonuclease T1 V16t Mutant" 100.00 104 99.04 99.04 1.24e-67 PDB 1I3F "Ribonuclease T1 V89s Mutant" 100.00 104 99.04 99.04 2.55e-67 PDB 1I3I "Ribonuclease T1 V78t Mutant" 100.00 104 99.04 99.04 1.24e-67 PDB 1IYY "Nmr Structure Of Gln25-Ribonuclease T1, 24 Structures" 100.00 104 99.04 100.00 1.09e-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 2.05e-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 5.47e-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 3.07e-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 2.05e-67 PDB 1RGA "Crystal Structure Of Rnase T1 With 3'-Gmp And Guanosine: A Product Complex" 100.00 104 100.00 100.00 3.21e-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 3.21e-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 7.85e-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 7.85e-68 PDB 1RHL "Ribonuclease T1 Complexed With 2'gmpG23A MUTANT" 100.00 104 99.04 99.04 1.56e-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 1.09e-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 1.09e-67 PDB 1RN4 "His92ala Mutation In Ribonuclease T1 Induces Segmental Flexibility. An X-Ray Study" 100.00 104 99.04 99.04 5.47e-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 3.21e-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 3.13e-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 4.35e-67 PDB 1YGW "Nmr Structure Of Ribonuclease T1, 34 Structures" 99.04 104 100.00 100.00 1.56e-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 3.58e-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 3.58e-67 PDB 2BIR "Additivity Of Substrate Binding In Ribonuclease T1 (Y42a Mutant)" 100.00 104 98.08 98.08 3.13e-66 PDB 2BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 2GSP "Ribonuclease T12',3'-Cgps And 3'-Gmp, 2 Days" 100.00 104 100.00 100.00 3.21e-68 PDB 2HOH "Ribonuclease T1 (n9a Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 2.47e-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 3.21e-68 PDB 3BIR "Disecting Histidine Interactions In Ribonuclease T1 By Asn And Gln Substitutions" 100.00 104 99.04 100.00 3.21e-67 PDB 3BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 3GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 4 Days" 100.00 104 100.00 100.00 3.21e-68 PDB 3HOH "Ribonuclease T1 (Thr93gln Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 1.67e-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 3.21e-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 1.02e-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 3.21e-68 PDB 4BIR "Ribonuclease T1: Free His92gln Mutant" 100.00 104 99.04 99.04 2.42e-67 PDB 4BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 4GSP "Ribonuclease T1 Complexed With 2',3'-Cgps + 3'-Gmp, 7 Days" 100.00 104 100.00 100.00 3.21e-68 PDB 4HOH "Ribonuclease T1 (Thr93ala Mutant) Complexed With 2'gmp" 100.00 104 99.04 99.04 1.54e-67 PDB 4RNT "His 92 Ala Mutation In Ribonuclease T1 Induces Segmental Flexibility. An X-Ray Study" 100.00 104 99.04 99.04 5.47e-67 PDB 5BIR "Disecting Histidine Interactions In Ribonuclease T1 Using Asn And Gln Mutations" 100.00 104 99.04 99.04 2.42e-67 PDB 5BU4 "Ribonuclease T1 Complex With 2'gmp" 100.00 104 100.00 100.00 3.21e-68 PDB 5GSP "Ribonuclease T13'-Gmp, 9 Weeks" 100.00 104 100.00 100.00 3.21e-68 PDB 5HOH "Ribonuclease T1 (Asn9alaTHR93ALA DOUBLEMUTANT) COMPLEXED With 2'gmp" 100.00 104 98.08 98.08 1.16e-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 3.21e-68 PDB 6GSP "Ribonuclease T1/3'-gmp, 15 Weeks" 100.00 104 100.00 100.00 3.21e-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 3.21e-68 PDB 7GSP "Ribonuclease T12',3'-Cgps, Non-Productive" 100.00 104 100.00 100.00 3.21e-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 1.34e-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 3.21e-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 3.21e-68 DBJ BAA05707 "ribonuclease T1 [Aspergillus oryzae]" 100.00 130 99.04 100.00 1.65e-68 DBJ BAA08407 "ribonuclease T1 [Aspergillus oryzae]" 100.00 130 99.04 100.00 1.65e-68 DBJ BAE64671 "unnamed protein product [Aspergillus oryzae RIB40]" 100.00 130 99.04 100.00 1.65e-68 EMBL CAA30560 "unnamed protein product [Aspergillus oryzae]" 100.00 104 100.00 100.00 3.21e-68 GB AAA72541 "RNase T1 [synthetic construct]" 100.00 105 99.04 100.00 1.14e-67 GB AAA72994 "fusion gene containing ompA-signal peptide/RNase T1 [synthetic construct]" 100.00 125 100.00 100.00 2.89e-69 GB EED52238 "extracellular guanyl-specific ribonuclease RntA [Aspergillus flavus NRRL3357]" 100.00 130 99.04 100.00 1.65e-68 GB EIT74451 "guanyl-specific ribonuclease T1 [Aspergillus oryzae 3.042]" 100.00 130 99.04 100.00 1.65e-68 GB KDE77875 "guanyl-specific ribonuclease T1 [Aspergillus oryzae 100-8]" 100.00 130 99.04 100.00 1.65e-68 REF XP_001825804 "guanyl-specific ribonuclease T1 [Aspergillus oryzae RIB40]" 100.00 130 99.04 100.00 1.65e-68 REF XP_002377402 "extracellular guanyl-specific ribonuclease RntA [Aspergillus flavus NRRL3357]" 100.00 130 99.04 100.00 1.65e-68 SP P00651 "RecName: Full=Guanyl-specific ribonuclease T1; Short=RNase T1; Flags: Precursor" 100.00 130 99.04 100.00 1.65e-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 . 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_sample_1 _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 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 DRX _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 'cryogenic triple-resonance z-gradient probes' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'cryogenic triple-resonance z-gradient probes' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details 'cryogenic triple-resonance z-gradient probes' save_ ############################# # NMR applied experiments # ############################# save_3D-HA[HB,HN](CACO)NH_quantitative_J_correlation_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-HA[HB,HN](CACO)NH quantitative J correlation' _Sample_label $sample_1 save_ save_3D-[15N,1H]-TROSY-(H)CANNH[CO]-E.COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N,1H]-TROSY-(H)CANNH[CO]-E.COSY _Sample_label $sample_1 save_ save_3D-heteronuclear_relayed_E.COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-heteronuclear relayed E.COSY' _Sample_label $sample_1 save_ save_3D-[15N,1H]-TROSY-HNCA[CO]-E.COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N,1H]-TROSY-HNCA[CO]-E.COSY _Sample_label $sample_1 save_ save_3D-[15N,1H]-TROSY-HNCA[CB]-E.COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-[15N,1H]-TROSY-HNCA[CB]-E.COSY _Sample_label $sample_1 save_ save_3D-[15N,1H]-TROSY-HNCB_quantitative_J_correlation_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-[15N,1H]-TROSY-HNCB quantitative J correlation' _Sample_label $sample_1 save_ save_3D-H(N)CA,CO[HA]-E.COSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-H(N)CA,CO[HA]-E.COSY _Sample_label $sample_1 save_ save_3D-H(N)CA,CO[CO]-E.COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-H(N)CA,CO[CO]-E.COSY _Sample_label $sample_1 save_ save_3D-[15N,1H]-TROSY-HN(CO)CO_quantitative_J_correlation_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-[15N,1H]-TROSY-HN(CO)CO quantitative J correlation' _Sample_label $sample_1 save_ save_3D-H(N)CA,CO[CB]-E.COSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-H(N)CA,CO[CB]-E.COSY _Sample_label $sample_1 save_ save_3D-HN(CO)CB_quantitative_J_correlation_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D-HN(CO)CB quantitative J correlation' _Sample_label $sample_1 save_ save_3D-H(N)CO,CA[CA]-E.COSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name 3D-H(N)CO,CA[CA]-E.COSY _Sample_label $sample_1 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_3JHNHA _Saveframe_category coupling_constants _Details ; cross/auto peak ratios were corrected to account for the 2H proportion. Here, D2O was at 10% conc., requiring ratios be divided by 0.9 or, alternatively, the raw J values multiplied by an average tan-squared factor of 1.049. The critical delay used was 17 ms. See Lohr et al., 1999. ; loop_ _Experiment_label '3D-HA[HB,HN](CACO)NH quantitative J correlation' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 CYS HN 2 CYS HA 2.07 . . 0.35 2 3JHNHA 3 ASP HN 3 ASP HA 6.80 . . 0.35 3 3JHNHA 4 TYR HN 4 TYR HA 8.74 . . 0.35 4 3JHNHA 5 THR HN 5 THR HA 9.47 . . 0.35 5 3JHNHA 6 CYS HN 6 CYS HA 7.88 . . 0.35 6 3JHNHA 8 SER HN 8 SER HA 6.74 . . 0.35 7 3JHNHA 9 ASN HN 9 ASN HA 8.52 . . 0.35 8 3JHNHA 10 CYS HN 10 CYS HA 8.38 . . 0.35 9 3JHNHA 11 TYR HN 11 TYR HA 9.51 . . 0.35 10 3JHNHA 12 SER HN 12 SER HA 7.91 . . 0.35 11 3JHNHA 14 SER HN 14 SER HA 4.91 . . 0.35 12 3JHNHA 15 ASP HN 15 ASP HA 4.30 . . 0.35 13 3JHNHA 16 VAL HN 16 VAL HA 5.14 . . 0.35 14 3JHNHA 18 THR HN 18 THR HA 3.63 . . 0.35 15 3JHNHA 19 ALA HN 19 ALA HA 4.29 . . 0.35 16 3JHNHA 20 GLN HN 20 GLN HA 3.08 . . 0.35 17 3JHNHA 21 ALA HN 21 ALA HA 3.73 . . 0.35 18 3JHNHA 22 ALA HN 22 ALA HA 5.33 . . 0.35 19 3JHNHA 24 TYR HN 24 TYR HA 3.50 . . 0.35 20 3JHNHA 25 LYS HN 25 LYS HA 4.13 . . 0.35 21 3JHNHA 26 LEU HN 26 LEU HA 4.65 . . 0.35 22 3JHNHA 27 HIS HN 27 HIS HA 6.88 . . 0.35 23 3JHNHA 28 GLU HN 28 GLU HA 4.20 . . 0.35 24 3JHNHA 29 ASP HN 29 ASP HA 5.83 . . 0.35 25 3JHNHA 31 GLU HN 31 GLU HA 9.13 . . 0.35 26 3JHNHA 32 THR HN 32 THR HA 8.77 . . 0.35 27 3JHNHA 33 VAL HN 33 VAL HA 8.61 . . 0.35 28 3JHNHA 36 ASN HN 36 ASN HA 4.95 . . 0.35 29 3JHNHA 37 SER HN 37 SER HA 6.54 . . 0.35 30 3JHNHA 40 HIS HN 40 HIS HA 7.96 . . 0.35 31 3JHNHA 41 LYS HN 41 LYS HA 2.54 . . 0.35 32 3JHNHA 42 TYR HN 42 TYR HA 8.65 . . 0.35 33 3JHNHA 43 ASN HN 43 ASN HA 5.63 . . 0.35 34 3JHNHA 45 TYR HN 45 TYR HA 4.27 . . 0.35 35 3JHNHA 46 GLU HN 46 GLU HA 4.11 . . 0.35 36 3JHNHA 48 PHE HN 48 PHE HA 5.00 . . 0.35 37 3JHNHA 49 ASP HN 49 ASP HA 7.50 . . 0.35 38 3JHNHA 50 PHE HN 50 PHE HA 6.11 . . 0.35 39 3JHNHA 51 SER HN 51 SER HA 6.72 . . 0.35 40 3JHNHA 52 VAL HN 52 VAL HA 8.58 . . 0.35 41 3JHNHA 53 SER HN 53 SER HA 4.00 . . 0.35 42 3JHNHA 56 TYR HN 56 TYR HA 8.92 . . 0.35 43 3JHNHA 57 TYR HN 57 TYR HA 9.30 . . 0.35 44 3JHNHA 58 GLU HN 58 GLU HA 9.41 . . 0.35 45 3JHNHA 61 ILE HN 61 ILE HA 7.84 . . 0.35 46 3JHNHA 62 LEU HN 62 LEU HA 8.38 . . 0.35 47 3JHNHA 63 SER HN 63 SER HA 3.22 . . 0.35 48 3JHNHA 64 SER HN 64 SER HA 4.89 . . 0.35 49 3JHNHA 66 ASP HN 66 ASP HA 7.02 . . 0.35 50 3JHNHA 67 VAL HN 67 VAL HA 7.55 . . 0.35 51 3JHNHA 68 TYR HN 68 TYR HA 3.98 . . 0.35 52 3JHNHA 75 ALA HN 75 ALA HA 6.68 . . 0.35 53 3JHNHA 76 ASP HN 76 ASP HA 8.63 . . 0.35 54 3JHNHA 77 ARG HN 77 ARG HA 9.44 . . 0.35 55 3JHNHA 78 VAL HN 78 VAL HA 8.11 . . 0.35 56 3JHNHA 79 VAL HN 79 VAL HA 9.86 . . 0.35 57 3JHNHA 80 PHE HN 80 PHE HA 9.79 . . 0.35 58 3JHNHA 81 ASN HN 81 ASN HA 9.76 . . 0.35 59 3JHNHA 82 GLU HN 82 GLU HA 2.91 . . 0.35 60 3JHNHA 83 ASN HN 83 ASN HA 9.12 . . 0.35 61 3JHNHA 84 ASN HN 84 ASN HA 7.51 . . 0.35 62 3JHNHA 85 GLN HN 85 GLN HA 9.01 . . 0.35 63 3JHNHA 86 LEU HN 86 LEU HA 5.21 . . 0.35 64 3JHNHA 87 ALA HN 87 ALA HA 8.27 . . 0.35 65 3JHNHA 89 VAL HN 89 VAL HA 9.18 . . 0.35 66 3JHNHA 90 ILE HN 90 ILE HA 8.96 . . 0.35 67 3JHNHA 91 THR HN 91 THR HA 9.16 . . 0.35 68 3JHNHA 92 HIS HN 92 HIS HA 7.69 . . 0.35 69 3JHNHA 93 THR HN 93 THR HA 4.22 . . 0.35 70 3JHNHA 95 ALA HN 95 ALA HA 7.74 . . 0.35 71 3JHNHA 96 SER HN 96 SER HA 7.19 . . 0.35 72 3JHNHA 98 ASN HN 98 ASN HA 6.04 . . 0.35 73 3JHNHA 99 ASN HN 99 ASN HA 6.85 . . 0.35 74 3JHNHA 100 PHE HN 100 PHE HA 9.39 . . 0.35 75 3JHNHA 101 VAL HN 101 VAL HA 8.46 . . 0.35 76 3JHNHA 102 GLU HN 102 GLU HA 4.86 . . 0.35 77 3JHNHA 103 CYS HN 103 CYS HA 7.77 . . 0.35 stop_ save_ save_3JHNCO _Saveframe_category coupling_constants _Details ; Lohr and Ruterjans, 1995 Wang and Bax, 1995 Schmidt et al., 1996 ; loop_ _Experiment_label 3D-[15N,1H]-TROSY-(H)CANNH[CO]-E.COSY '3D-heteronuclear relayed E.COSY' 3D-[15N,1H]-TROSY-HNCA[CO]-E.COSY stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNCO 3 ASP HN 3 ASP C 0.63 . . 0.35 2 3JHNCO 4 TYR HN 4 TYR C 0.99 . . 0.35 3 3JHNCO 5 THR HN 5 THR C 0.23 . . 0.35 4 3JHNCO 6 CYS HN 6 CYS C 0.61 . . 0.35 5 3JHNCO 7 GLY HN 7 GLY C 0.70 . . 0.35 6 3JHNCO 8 SER HN 8 SER C 0.00 . . 0.35 7 3JHNCO 9 ASN HN 9 ASN C 0.02 . . 0.35 8 3JHNCO 10 CYS HN 10 CYS C 0.25 . . 0.35 9 3JHNCO 11 TYR HN 11 TYR C 0.47 . . 0.35 10 3JHNCO 12 SER HN 12 SER C -0.51 . . 0.35 11 3JHNCO 14 SER HN 14 SER C 1.07 . . 0.35 12 3JHNCO 15 ASP HN 15 ASP C 1.37 . . 0.35 13 3JHNCO 16 VAL HN 16 VAL C 0.81 . . 0.35 14 3JHNCO 17 SER HN 17 SER C 1.49 . . 0.35 15 3JHNCO 18 THR HN 18 THR C 1.45 . . 0.35 16 3JHNCO 19 ALA HN 19 ALA C 0.94 . . 0.35 17 3JHNCO 20 GLN HN 20 GLN C 1.81 . . 0.35 18 3JHNCO 21 ALA HN 21 ALA C 1.84 . . 0.35 19 3JHNCO 22 ALA HN 22 ALA C 0.77 . . 0.35 20 3JHNCO 23 GLY HN 23 GLY C 1.14 . . 0.35 21 3JHNCO 24 TYR HN 24 TYR C 1.56 . . 0.35 22 3JHNCO 25 LYS HN 25 LYS C 1.50 . . 0.35 23 3JHNCO 26 LEU HN 26 LEU C 0.97 . . 0.35 24 3JHNCO 27 HIS HN 27 HIS C 1.35 . . 0.35 25 3JHNCO 28 GLU HN 28 GLU C 1.75 . . 0.35 26 3JHNCO 29 ASP HN 29 ASP C 0.46 . . 0.35 27 3JHNCO 30 GLY HN 30 GLY C 0.57 . . 0.35 28 3JHNCO 31 GLU HN 31 GLU C 0.39 . . 0.35 29 3JHNCO 32 THR HN 32 THR C 1.68 . . 0.35 30 3JHNCO 33 VAL HN 33 VAL C 1.36 . . 0.35 31 3JHNCO 34 GLY HN 34 GLY C 0.21 . . 0.35 32 3JHNCO 37 SER HN 37 SER C 3.36 . . 0.35 33 3JHNCO 38 TYR HN 38 TYR C -0.21 . . 0.35 34 3JHNCO 40 HIS HN 40 HIS C 1.85 . . 0.35 35 3JHNCO 41 LYS HN 41 LYS C 2.04 . . 0.35 36 3JHNCO 42 TYR HN 42 TYR C 0.47 . . 0.35 37 3JHNCO 43 ASN HN 43 ASN C 0.62 . . 0.35 38 3JHNCO 44 ASN HN 44 ASN C 2.66 . . 0.35 39 3JHNCO 45 TYR HN 45 TYR C 1.12 . . 0.35 40 3JHNCO 46 GLU HN 46 GLU C 1.36 . . 0.35 41 3JHNCO 47 GLY HN 47 GLY C 1.15 . . 0.35 42 3JHNCO 48 PHE HN 48 PHE C 0.42 . . 0.35 43 3JHNCO 49 ASP HN 49 ASP C 0.26 . . 0.35 44 3JHNCO 50 PHE HN 50 PHE C 0.63 . . 0.35 45 3JHNCO 51 SER HN 51 SER C 0.51 . . 0.35 46 3JHNCO 52 VAL HN 52 VAL C 1.24 . . 0.35 47 3JHNCO 53 SER HN 53 SER C 1.28 . . 0.35 48 3JHNCO 54 SER HN 54 SER C 0.27 . . 0.35 49 3JHNCO 56 TYR HN 56 TYR C 0.16 . . 0.35 50 3JHNCO 57 TYR HN 57 TYR C 0.68 . . 0.35 51 3JHNCO 58 GLU HN 58 GLU C 0.07 . . 0.35 52 3JHNCO 59 TRP HN 59 TRP C 0.87 . . 0.35 53 3JHNCO 61 ILE HN 61 ILE C 1.39 . . 0.35 54 3JHNCO 62 LEU HN 62 LEU C 0.03 . . 0.35 55 3JHNCO 63 SER HN 63 SER C 2.16 . . 0.35 56 3JHNCO 64 SER HN 64 SER C 1.01 . . 0.35 57 3JHNCO 65 GLY HN 65 GLY C 0.17 . . 0.35 58 3JHNCO 66 ASP HN 66 ASP C 0.27 . . 0.35 59 3JHNCO 67 VAL HN 67 VAL C 0.16 . . 0.35 60 3JHNCO 68 TYR HN 68 TYR C 1.95 . . 0.35 61 3JHNCO 69 SER HN 69 SER C 0.52 . . 0.35 62 3JHNCO 74 GLY HN 74 GLY C 0.83 . . 0.35 63 3JHNCO 75 ALA HN 75 ALA C 0.03 . . 0.35 64 3JHNCO 76 ASP HN 76 ASP C -0.25 . . 0.35 65 3JHNCO 77 ARG HN 77 ARG C 1.06 . . 0.35 66 3JHNCO 78 VAL HN 78 VAL C 0.72 . . 0.35 67 3JHNCO 79 VAL HN 79 VAL C 0.28 . . 0.35 68 3JHNCO 80 PHE HN 80 PHE C 1.70 . . 0.35 69 3JHNCO 81 ASN HN 81 ASN C -0.06 . . 0.35 70 3JHNCO 82 GLU HN 82 GLU C 1.72 . . 0.35 71 3JHNCO 83 ASN HN 83 ASN C 0.16 . . 0.35 72 3JHNCO 84 ASN HN 84 ASN C 1.90 . . 0.35 73 3JHNCO 85 GLN HN 85 GLN C -0.01 . . 0.35 74 3JHNCO 86 LEU HN 86 LEU C 0.54 . . 0.35 75 3JHNCO 87 ALA HN 87 ALA C -0.05 . . 0.35 76 3JHNCO 88 GLY HN 88 GLY C 2.99 . . 0.35 77 3JHNCO 89 VAL HN 89 VAL C 1.20 . . 0.35 78 3JHNCO 90 ILE HN 90 ILE C 1.33 . . 0.35 79 3JHNCO 91 THR HN 91 THR C 1.50 . . 0.35 80 3JHNCO 92 HIS HN 92 HIS C 0.15 . . 0.35 81 3JHNCO 93 THR HN 93 THR C 0.92 . . 0.35 82 3JHNCO 94 GLY HN 94 GLY C 0.37 . . 0.35 83 3JHNCO 95 ALA HN 95 ALA C 0.35 . . 0.35 84 3JHNCO 96 SER HN 96 SER C 1.52 . . 0.35 85 3JHNCO 97 GLY HN 97 GLY C 2.76 . . 0.35 86 3JHNCO 98 ASN HN 98 ASN C 0.73 . . 0.35 87 3JHNCO 99 ASN HN 99 ASN C 0.37 . . 0.35 88 3JHNCO 100 PHE HN 100 PHE C 0.21 . . 0.35 89 3JHNCO 101 VAL HN 101 VAL C 1.73 . . 0.35 90 3JHNCO 102 GLU HN 102 GLU C 0.29 . . 0.35 91 3JHNCO 103 CYS HN 103 CYS C 0.03 . . 0.35 92 3JHNCO 104 THR HN 104 THR C 0.39 . . 0.35 stop_ save_ save_3JHNCB _Saveframe_category coupling_constants _Details ; Wang and Bax, 1996 Lohr, unpublished (2nd expt) ; loop_ _Experiment_label 3D-[15N,1H]-TROSY-HNCA[CB]-E.COSY '3D-[15N,1H]-TROSY-HNCB quantitative J correlation' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNCb 3 ASP HN 3 ASP CB 2.09 . . 0.35 2 3JHNCb 4 TYR HN 4 TYR CB 0.27 . . 0.35 3 3JHNCb 5 THR HN 5 THR CB 1.01 . . 0.35 4 3JHNCb 6 CYS HN 6 CYS CB 0.68 . . 0.35 5 3JHNCb 8 SER HN 8 SER CB 1.14 . . 0.35 6 3JHNCb 9 ASN HN 9 ASN CB 1.71 . . 0.35 7 3JHNCb 10 CYS HN 10 CYS CB 1.53 . . 0.35 8 3JHNCb 11 TYR HN 11 TYR CB 0.73 . . 0.35 9 3JHNCb 12 SER HN 12 SER CB 1.88 . . 0.35 10 3JHNCb 14 SER HN 14 SER CB 1.77 . . 0.35 11 3JHNCb 15 ASP HN 15 ASP CB 2.43 . . 0.35 12 3JHNCb 16 VAL HN 16 VAL CB 2.64 . . 0.35 13 3JHNCb 17 SER HN 17 SER CB 2.68 . . 0.35 14 3JHNCb 18 THR HN 18 THR CB 2.59 . . 0.35 15 3JHNCb 19 ALA HN 19 ALA CB 2.81 . . 0.35 16 3JHNCb 20 GLN HN 20 GLN CB 2.83 . . 0.35 17 3JHNCb 21 ALA HN 21 ALA CB 2.92 . . 0.35 18 3JHNCb 22 ALA HN 22 ALA CB 2.73 . . 0.35 19 3JHNCb 24 TYR HN 24 TYR CB 2.74 . . 0.35 20 3JHNCb 25 LYS HN 25 LYS CB 2.65 . . 0.35 21 3JHNCb 26 LEU HN 26 LEU CB 2.23 . . 0.35 22 3JHNCb 27 HIS HN 27 HIS CB 2.99 . . 0.35 23 3JHNCb 28 GLU HN 28 GLU CB 2.37 . . 0.35 24 3JHNCb 29 ASP HN 29 ASP CB 2.14 . . 0.35 25 3JHNCb 31 GLU HN 31 GLU CB 0.92 . . 0.35 26 3JHNCb 32 THR HN 32 THR CB 0.57 . . 0.35 27 3JHNCb 33 VAL HN 33 VAL CB 0.43 . . 0.35 28 3JHNCb 37 SER HN 37 SER CB 0.57 . . 0.35 29 3JHNCb 38 TYR HN 38 TYR CB 1.20 . . 0.35 30 3JHNCb 40 HIS HN 40 HIS CB 0.71 . . 0.35 31 3JHNCb 41 LYS HN 41 LYS CB 1.25 . . 0.35 32 3JHNCb 42 TYR HN 42 TYR CB 1.10 . . 0.35 33 3JHNCb 43 ASN HN 43 ASN CB 2.65 . . 0.35 34 3JHNCb 44 ASN HN 44 ASN CB 0.43 . . 0.35 35 3JHNCb 45 TYR HN 45 TYR CB 2.31 . . 0.35 36 3JHNCb 46 GLU HN 46 GLU CB 2.63 . . 0.35 37 3JHNCb 48 PHE HN 48 PHE CB 2.42 . . 0.35 38 3JHNCb 49 ASP HN 49 ASP CB 1.74 . . 0.35 39 3JHNCb 50 PHE HN 50 PHE CB 2.04 . . 0.35 40 3JHNCb 51 SER HN 51 SER CB 1.87 . . 0.35 41 3JHNCb 52 VAL HN 52 VAL CB 0.84 . . 0.35 42 3JHNCb 53 SER HN 53 SER CB 2.66 . . 0.35 43 3JHNCb 54 SER HN 54 SER CB 2.58 . . 0.35 44 3JHNCb 56 TYR HN 56 TYR CB 1.00 . . 0.35 45 3JHNCb 57 TYR HN 57 TYR CB 0.74 . . 0.35 46 3JHNCb 58 GLU HN 58 GLU CB 1.24 . . 0.35 47 3JHNCb 59 TRP HN 59 TRP CB 0.56 . . 0.35 48 3JHNCb 61 ILE HN 61 ILE CB 0.41 . . 0.35 49 3JHNCb 62 LEU HN 62 LEU CB 1.34 . . 0.35 50 3JHNCb 63 SER HN 63 SER CB 2.57 . . 0.35 51 3JHNCb 64 SER HN 64 SER CB 2.48 . . 0.35 52 3JHNCb 66 ASP HN 66 ASP CB 2.07 . . 0.35 53 3JHNCb 67 VAL HN 67 VAL CB 2.03 . . 0.35 54 3JHNCb 68 TYR HN 68 TYR CB 3.05 . . 0.35 55 3JHNCb 69 SER HN 69 SER CB 0.63 . . 0.35 56 3JHNCb 75 ALA HN 75 ALA CB 2.25 . . 0.35 57 3JHNCb 76 ASP HN 76 ASP CB 1.59 . . 0.35 58 3JHNCb 77 ARG HN 77 ARG CB 0.55 . . 0.35 59 3JHNCb 78 VAL HN 78 VAL CB 0.76 . . 0.35 60 3JHNCb 79 VAL HN 79 VAL CB 0.73 . . 0.35 61 3JHNCb 80 PHE HN 80 PHE CB 0.02 . . 0.35 62 3JHNCb 81 ASN HN 81 ASN CB 0.92 . . 0.35 63 3JHNCb 82 GLU HN 82 GLU CB 2.32 . . 0.35 64 3JHNCb 83 ASN HN 83 ASN CB 1.23 . . 0.35 65 3JHNCb 84 ASN HN 84 ASN CB 1.13 . . 0.35 66 3JHNCb 85 GLN HN 85 GLN CB 1.23 . . 0.35 67 3JHNCb 86 LEU HN 86 LEU CB 2.63 . . 0.35 68 3JHNCb 87 ALA HN 87 ALA CB 1.93 . . 0.35 69 3JHNCb 89 VAL HN 89 VAL CB 0.39 . . 0.35 70 3JHNCb 90 ILE HN 90 ILE CB 0.37 . . 0.35 71 3JHNCb 91 THR HN 91 THR CB 0.40 . . 0.35 72 3JHNCb 92 HIS HN 92 HIS CB 2.27 . . 0.35 73 3JHNCb 93 THR HN 93 THR CB 2.43 . . 0.35 74 3JHNCb 95 ALA HN 95 ALA CB 1.75 . . 0.35 75 3JHNCb 96 SER HN 96 SER CB 1.60 . . 0.35 76 3JHNCb 99 ASN HN 99 ASN CB 1.78 . . 0.35 77 3JHNCb 100 PHE HN 100 PHE CB 1.08 . . 0.35 78 3JHNCb 101 VAL HN 101 VAL CB 0.11 . . 0.35 79 3JHNCb 102 GLU HN 102 GLU CB 2.35 . . 0.35 80 3JHNCb 103 CYS HN 103 CYS CB 1.93 . . 0.35 81 3JHNCb 104 THR HN 104 THR CB 1.19 . . 0.35 stop_ save_ save_3JCOHA _Saveframe_category coupling_constants _Details 'Lohr et al., 1997' loop_ _Experiment_label 3D-H(N)CA,CO[HA]-E.COSY stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCOHa 2 CYS C 3 ASP HA 1.71 . . 0.35 2 3JCOHa 3 ASP C 4 TYR HA 3.04 . . 0.35 3 3JCOHa 4 TYR C 5 THR HA 3.17 . . 0.35 4 3JCOHa 5 THR C 6 CYS HA 3.20 . . 0.35 5 3JCOHa 7 GLY C 8 SER HA 3.11 . . 0.35 6 3JCOHa 8 SER C 9 ASN HA 2.06 . . 0.35 7 3JCOHa 9 ASN C 10 CYS HA 2.50 . . 0.35 8 3JCOHa 10 CYS C 11 TYR HA 3.02 . . 0.35 9 3JCOHa 11 TYR C 12 SER HA 0.96 . . 0.35 10 3JCOHa 13 SER C 14 SER HA 1.88 . . 0.35 11 3JCOHa 14 SER C 15 ASP HA 1.29 . . 0.35 12 3JCOHa 15 ASP C 16 VAL HA 1.31 . . 0.35 13 3JCOHa 16 VAL C 17 SER HA 1.34 . . 0.35 14 3JCOHa 17 SER C 18 THR HA 1.27 . . 0.35 15 3JCOHa 18 THR C 19 ALA HA 1.26 . . 0.35 16 3JCOHa 19 ALA C 20 GLN HA 1.08 . . 0.35 17 3JCOHa 20 GLN C 21 ALA HA 1.19 . . 0.35 18 3JCOHa 21 ALA C 22 ALA HA 0.79 . . 0.35 19 3JCOHa 23 GLY C 24 TYR HA 1.37 . . 0.35 20 3JCOHa 24 TYR C 25 LYS HA 1.17 . . 0.35 21 3JCOHa 25 LYS C 26 LEU HA -0.59 . . 0.35 22 3JCOHa 26 LEU C 27 HIS HA -0.58 . . 0.35 23 3JCOHa 27 HIS C 28 GLU HA -0.07 . . 0.35 24 3JCOHa 28 GLU C 29 ASP HA 2.19 . . 0.35 25 3JCOHa 30 GLY C 31 GLU HA 2.71 . . 0.35 26 3JCOHa 31 GLU C 32 THR HA 3.00 . . 0.35 27 3JCOHa 32 THR C 33 VAL HA 3.29 . . 0.35 28 3JCOHa 36 ASN C 37 SER HA 6.24 . . 0.35 29 3JCOHa 37 SER C 38 TYR HA 2.21 . . 0.35 30 3JCOHa 39 PRO C 40 HIS HA 2.91 . . 0.35 31 3JCOHa 40 HIS C 41 LYS HA 0.58 . . 0.35 32 3JCOHa 41 LYS C 42 TYR HA 2.98 . . 0.35 33 3JCOHa 42 TYR C 43 ASN HA 2.81 . . 0.35 34 3JCOHa 43 ASN C 44 ASN HA 6.67 . . 0.35 35 3JCOHa 44 ASN C 45 TYR HA 1.66 . . 0.35 36 3JCOHa 45 TYR C 46 GLU HA -0.34 . . 0.35 37 3JCOHa 47 GLY C 48 PHE HA 1.31 . . 0.35 38 3JCOHa 48 PHE C 49 ASP HA 3.09 . . 0.35 39 3JCOHa 49 ASP C 50 PHE HA 1.78 . . 0.35 40 3JCOHa 50 PHE C 51 SER HA 3.48 . . 0.35 41 3JCOHa 51 SER C 52 VAL HA 2.56 . . 0.35 42 3JCOHa 52 VAL C 53 SER HA 2.41 . . 0.35 43 3JCOHa 53 SER C 54 SER HA 1.68 . . 0.35 44 3JCOHa 55 PRO C 56 TYR HA 2.90 . . 0.35 45 3JCOHa 56 TYR C 57 TYR HA 2.98 . . 0.35 46 3JCOHa 57 TYR C 58 GLU HA 2.79 . . 0.35 47 3JCOHa 58 GLU C 59 TRP HA 2.58 . . 0.35 48 3JCOHa 60 PRO C 61 ILE HA 3.00 . . 0.35 49 3JCOHa 61 ILE C 62 LEU HA 3.30 . . 0.35 50 3JCOHa 62 LEU C 63 SER HA 2.19 . . 0.35 51 3JCOHa 63 SER C 64 SER HA 2.00 . . 0.35 52 3JCOHa 65 GLY C 66 ASP HA 1.59 . . 0.35 53 3JCOHa 66 ASP C 67 VAL HA 2.24 . . 0.35 54 3JCOHa 67 VAL C 68 TYR HA 1.61 . . 0.35 55 3JCOHa 68 TYR C 69 SER HA 2.93 . . 0.35 56 3JCOHa 74 GLY C 75 ALA HA 2.91 . . 0.35 57 3JCOHa 75 ALA C 76 ASP HA 3.04 . . 0.35 58 3JCOHa 76 ASP C 77 ARG HA 2.71 . . 0.35 59 3JCOHa 77 ARG C 78 VAL HA 3.05 . . 0.35 60 3JCOHa 78 VAL C 79 VAL HA 3.02 . . 0.35 61 3JCOHa 79 VAL C 80 PHE HA 2.90 . . 0.35 62 3JCOHa 80 PHE C 81 ASN HA 3.99 . . 0.35 63 3JCOHa 81 ASN C 82 GLU HA 1.13 . . 0.35 64 3JCOHa 82 GLU C 83 ASN HA 2.58 . . 0.35 65 3JCOHa 83 ASN C 84 ASN HA 7.07 . . 0.35 66 3JCOHa 84 ASN C 85 GLN HA 2.11 . . 0.35 67 3JCOHa 85 GLN C 86 LEU HA 1.45 . . 0.35 68 3JCOHa 86 LEU C 87 ALA HA 2.93 . . 0.35 69 3JCOHa 88 GLY C 89 VAL HA 2.71 . . 0.35 70 3JCOHa 89 VAL C 90 ILE HA 3.17 . . 0.35 71 3JCOHa 90 ILE C 91 THR HA 0.56 . . 0.35 72 3JCOHa 91 THR C 92 HIS HA 2.27 . . 0.35 73 3JCOHa 92 HIS C 93 THR HA 1.42 . . 0.35 74 3JCOHa 94 GLY C 95 ALA HA 2.33 . . 0.35 75 3JCOHa 95 ALA C 96 SER HA 2.69 . . 0.35 76 3JCOHa 97 GLY C 98 ASN HA 2.65 . . 0.35 77 3JCOHa 98 ASN C 99 ASN HA 2.43 . . 0.35 78 3JCOHa 99 ASN C 100 PHE HA 2.96 . . 0.35 79 3JCOHa 100 PHE C 101 VAL HA 3.11 . . 0.35 80 3JCOHa 101 VAL C 102 GLU HA 1.87 . . 0.35 81 3JCOHa 102 GLU C 103 CYS HA 1.27 . . 0.35 82 3JCOHa 103 CYS C 104 THR HA 3.08 . . 0.35 stop_ save_ save_3JCOCO _Saveframe_category coupling_constants _Details ; Lohr et al., 1997 Hu and Bax, 1996 ; loop_ _Experiment_label 3D-H(N)CA,CO[CO]-E.COSY '3D-[15N,1H]-TROSY-HN(CO)CO quantitative J correlation' stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCOCO 1 ALA C 2 CYS C 1.31 . . 0.35 2 3JCOCO 2 CYS C 3 ASP C 0.57 . . 0.35 3 3JCOCO 3 ASP C 4 TYR C 1.87 . . 0.35 4 3JCOCO 4 TYR C 5 THR C 1.30 . . 0.35 5 3JCOCO 5 THR C 6 CYS C 1.18 . . 0.35 6 3JCOCO 6 CYS C 7 GLY C 0.69 . . 0.35 7 3JCOCO 7 GLY C 8 SER C 0.93 . . 0.35 8 3JCOCO 8 SER C 9 ASN C 0.50 . . 0.35 9 3JCOCO 9 ASN C 10 CYS C 1.10 . . 0.35 10 3JCOCO 10 CYS C 11 TYR C 1.45 . . 0.35 11 3JCOCO 11 TYR C 12 SER C 0.47 . . 0.35 12 3JCOCO 12 SER C 13 SER C 0.29 . . 0.35 13 3JCOCO 13 SER C 14 SER C 0.86 . . 0.35 14 3JCOCO 14 SER C 15 ASP C 0.64 . . 0.35 15 3JCOCO 15 ASP C 16 VAL C 0.68 . . 0.35 16 3JCOCO 16 VAL C 17 SER C 0.45 . . 0.35 17 3JCOCO 17 SER C 18 THR C 0.54 . . 0.35 18 3JCOCO 18 THR C 19 ALA C 0.64 . . 0.35 19 3JCOCO 19 ALA C 20 GLN C 0.76 . . 0.35 20 3JCOCO 20 GLN C 21 ALA C 0.57 . . 0.35 21 3JCOCO 21 ALA C 22 ALA C 0.73 . . 0.35 22 3JCOCO 22 ALA C 23 GLY C 0.53 . . 0.35 23 3JCOCO 23 GLY C 24 TYR C 0.50 . . 0.35 24 3JCOCO 24 TYR C 25 LYS C 0.55 . . 0.35 25 3JCOCO 25 LYS C 26 LEU C 0.55 . . 0.35 26 3JCOCO 26 LEU C 27 HIS C 0.69 . . 0.35 27 3JCOCO 27 HIS C 28 GLU C 0.34 . . 0.35 28 3JCOCO 28 GLU C 29 ASP C 0.47 . . 0.35 29 3JCOCO 29 ASP C 30 GLY C 0.71 . . 0.35 30 3JCOCO 30 GLY C 31 GLU C 1.38 . . 0.35 31 3JCOCO 31 GLU C 32 THR C 2.10 . . 0.35 32 3JCOCO 32 THR C 33 VAL C 2.22 . . 0.35 33 3JCOCO 33 VAL C 34 GLY C 0.41 . . 0.35 34 3JCOCO 35 SER C 36 ASN C 1.25 . . 0.35 35 3JCOCO 36 ASN C 37 SER C 0.63 . . 0.35 36 3JCOCO 37 SER C 38 TYR C 0.69 . . 0.35 37 3JCOCO 38 TYR C 39 PRO C 1.74 . . 0.35 38 3JCOCO 39 PRO C 40 HIS C 1.71 . . 0.35 39 3JCOCO 40 HIS C 41 LYS C 0.86 . . 0.35 40 3JCOCO 41 LYS C 42 TYR C 1.21 . . 0.35 41 3JCOCO 42 TYR C 43 ASN C 0.44 . . 0.35 42 3JCOCO 43 ASN C 44 ASN C 1.06 . . 0.35 43 3JCOCO 44 ASN C 45 TYR C 0.48 . . 0.35 44 3JCOCO 45 TYR C 46 GLU C 0.44 . . 0.35 45 3JCOCO 46 GLU C 47 GLY C 0.64 . . 0.35 46 3JCOCO 47 GLY C 48 PHE C 0.22 . . 0.35 47 3JCOCO 48 PHE C 49 ASP C 0.91 . . 0.35 48 3JCOCO 49 ASP C 50 PHE C 0.69 . . 0.35 49 3JCOCO 50 PHE C 51 SER C 0.72 . . 0.35 50 3JCOCO 51 SER C 52 VAL C 1.24 . . 0.35 51 3JCOCO 52 VAL C 53 SER C 0.62 . . 0.35 52 3JCOCO 53 SER C 54 SER C 0.50 . . 0.35 53 3JCOCO 54 SER C 55 PRO C 0.56 . . 0.35 54 3JCOCO 55 PRO C 56 TYR C 1.11 . . 0.35 55 3JCOCO 56 TYR C 57 TYR C 1.98 . . 0.35 56 3JCOCO 57 TYR C 58 GLU C 0.94 . . 0.35 57 3JCOCO 58 GLU C 59 TRP C 2.92 . . 0.35 58 3JCOCO 59 TRP C 60 PRO C 1.02 . . 0.35 59 3JCOCO 60 PRO C 61 ILE C 1.34 . . 0.35 60 3JCOCO 61 ILE C 62 LEU C 0.88 . . 0.35 61 3JCOCO 62 LEU C 63 SER C 0.49 . . 0.35 62 3JCOCO 63 SER C 64 SER C 0.52 . . 0.35 63 3JCOCO 64 SER C 65 GLY C 0.56 . . 0.35 64 3JCOCO 65 GLY C 66 ASP C 0.85 . . 0.35 65 3JCOCO 66 ASP C 67 VAL C 0.58 . . 0.35 66 3JCOCO 67 VAL C 68 TYR C 0.51 . . 0.35 67 3JCOCO 68 TYR C 69 SER C 2.69 . . 0.35 68 3JCOCO 73 PRO C 74 GLY C 0.55 . . 0.35 69 3JCOCO 74 GLY C 75 ALA C 0.55 . . 0.35 70 3JCOCO 75 ALA C 76 ASP C 0.86 . . 0.35 71 3JCOCO 76 ASP C 77 ARG C 2.08 . . 0.35 72 3JCOCO 77 ARG C 78 VAL C 0.52 . . 0.35 73 3JCOCO 78 VAL C 79 VAL C 1.24 . . 0.35 74 3JCOCO 79 VAL C 80 PHE C 1.84 . . 0.35 75 3JCOCO 80 PHE C 81 ASN C 1.18 . . 0.35 76 3JCOCO 81 ASN C 82 GLU C 0.65 . . 0.35 77 3JCOCO 82 GLU C 83 ASN C 0.69 . . 0.35 78 3JCOCO 83 ASN C 84 ASN C 0.86 . . 0.35 79 3JCOCO 84 ASN C 85 GLN C 0.81 . . 0.35 80 3JCOCO 85 GLN C 86 LEU C 0.45 . . 0.35 81 3JCOCO 86 LEU C 87 ALA C 0.87 . . 0.35 82 3JCOCO 87 ALA C 88 GLY C 2.91 . . 0.35 83 3JCOCO 88 GLY C 89 VAL C 1.24 . . 0.35 84 3JCOCO 89 VAL C 90 ILE C 2.08 . . 0.35 85 3JCOCO 90 ILE C 91 THR C 2.84 . . 0.35 86 3JCOCO 91 THR C 92 HIS C 0.69 . . 0.35 87 3JCOCO 92 HIS C 93 THR C 0.84 . . 0.35 88 3JCOCO 93 THR C 94 GLY C 0.48 . . 0.35 89 3JCOCO 94 GLY C 95 ALA C 0.85 . . 0.35 90 3JCOCO 95 ALA C 96 SER C 0.88 . . 0.35 91 3JCOCO 96 SER C 97 GLY C 0.72 . . 0.35 92 3JCOCO 97 GLY C 98 ASN C 1.03 . . 0.35 93 3JCOCO 98 ASN C 99 ASN C 0.96 . . 0.35 94 3JCOCO 99 ASN C 100 PHE C 1.39 . . 0.35 95 3JCOCO 100 PHE C 101 VAL C 1.93 . . 0.35 96 3JCOCO 101 VAL C 102 GLU C 0.71 . . 0.35 97 3JCOCO 102 GLU C 103 CYS C 0.54 . . 0.35 98 3JCOCO 103 CYS C 104 THR C 1.14 . . 0.35 stop_ save_ save_3JCOCB _Saveframe_category coupling_constants _Details ; Lohr et al., 1997 Hu and Bax, 1997 Lohr, unpublished (3rd expt) ; loop_ _Experiment_label 3D-H(N)CA,CO[CB]-E.COSY '3D-HN(CO)CB quantitative J correlation' 3D-H(N)CO,CA[CA]-E.COSY stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H . _Mol_system_component_name 'Ribonuclease T1' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JCOCb 2 CYS C 3 ASP CB 2.63 . . 0.35 2 3JCOCb 4 TYR C 5 THR CB 0.98 . . 0.35 3 3JCOCb 5 THR C 6 CYS CB 1.30 . . 0.35 4 3JCOCb 7 GLY C 8 SER CB 1.76 . . 0.35 5 3JCOCb 8 SER C 9 ASN CB 2.14 . . 0.35 6 3JCOCb 9 ASN C 10 CYS CB 1.59 . . 0.35 7 3JCOCb 10 CYS C 11 TYR CB 1.15 . . 0.35 8 3JCOCb 11 TYR C 12 SER CB 2.31 . . 0.35 9 3JCOCb 12 SER C 13 SER CB 2.23 . . 0.35 10 3JCOCb 13 SER C 14 SER CB 2.19 . . 0.35 11 3JCOCb 14 SER C 15 ASP CB 2.72 . . 0.35 12 3JCOCb 15 ASP C 16 VAL CB 2.51 . . 0.35 13 3JCOCb 16 VAL C 17 SER CB 2.55 . . 0.35 14 3JCOCb 17 SER C 18 THR CB 2.45 . . 0.35 15 3JCOCb 18 THR C 19 ALA CB 2.88 . . 0.35 16 3JCOCb 19 ALA C 20 GLN CB 2.96 . . 0.35 17 3JCOCb 20 GLN C 21 ALA CB 2.91 . . 0.35 18 3JCOCb 21 ALA C 22 ALA CB 2.84 . . 0.35 19 3JCOCb 23 GLY C 24 TYR CB 2.65 . . 0.35 20 3JCOCb 24 TYR C 25 LYS CB 2.62 . . 0.35 21 3JCOCb 25 LYS C 26 LEU CB 2.39 . . 0.35 22 3JCOCb 26 LEU C 27 HIS CB 2.75 . . 0.35 23 3JCOCb 27 HIS C 28 GLU CB 2.29 . . 0.35 24 3JCOCb 28 GLU C 29 ASP CB 2.23 . . 0.35 25 3JCOCb 30 GLY C 31 GLU CB 1.17 . . 0.35 26 3JCOCb 31 GLU C 32 THR CB 0.63 . . 0.35 27 3JCOCb 32 THR C 33 VAL CB 0.59 . . 0.35 28 3JCOCb 36 ASN C 37 SER CB 0.56 . . 0.35 29 3JCOCb 37 SER C 38 TYR CB 1.80 . . 0.35 30 3JCOCb 39 PRO C 40 HIS CB 0.96 . . 0.35 31 3JCOCb 40 HIS C 41 LYS CB 3.46 . . 0.35 32 3JCOCb 41 LYS C 42 TYR CB 1.28 . . 0.35 33 3JCOCb 42 TYR C 43 ASN CB 2.21 . . 0.35 34 3JCOCb 43 ASN C 44 ASN CB 0.30 . . 0.35 35 3JCOCb 44 ASN C 45 TYR CB 2.42 . . 0.35 36 3JCOCb 45 TYR C 46 GLU CB 2.14 . . 0.35 37 3JCOCb 47 GLY C 48 PHE CB 2.65 . . 0.35 38 3JCOCb 48 PHE C 49 ASP CB 2.00 . . 0.35 39 3JCOCb 49 ASP C 50 PHE CB 2.40 . . 0.35 40 3JCOCb 50 PHE C 51 SER CB 1.67 . . 0.35 41 3JCOCb 51 SER C 52 VAL CB 1.15 . . 0.35 42 3JCOCb 52 VAL C 53 SER CB 2.59 . . 0.35 43 3JCOCb 53 SER C 54 SER CB 2.68 . . 0.35 44 3JCOCb 55 PRO C 56 TYR CB 1.33 . . 0.35 45 3JCOCb 56 TYR C 57 TYR CB 0.84 . . 0.35 46 3JCOCb 57 TYR C 58 GLU CB 1.70 . . 0.35 47 3JCOCb 58 GLU C 59 TRP CB 0.53 . . 0.35 48 3JCOCb 60 PRO C 61 ILE CB 0.91 . . 0.35 49 3JCOCb 61 ILE C 62 LEU CB 1.53 . . 0.35 50 3JCOCb 62 LEU C 63 SER CB 2.27 . . 0.35 51 3JCOCb 63 SER C 64 SER CB 2.15 . . 0.35 52 3JCOCb 65 GLY C 66 ASP CB 2.35 . . 0.35 53 3JCOCb 66 ASP C 67 VAL CB 2.26 . . 0.35 54 3JCOCb 67 VAL C 68 TYR CB 3.00 . . 0.35 55 3JCOCb 68 TYR C 69 SER CB 0.41 . . 0.35 56 3JCOCb 74 GLY C 75 ALA CB 2.16 . . 0.35 57 3JCOCb 75 ALA C 76 ASP CB 1.56 . . 0.35 58 3JCOCb 76 ASP C 77 ARG CB 0.56 . . 0.35 59 3JCOCb 77 ARG C 78 VAL CB 2.10 . . 0.35 60 3JCOCb 78 VAL C 79 VAL CB 1.02 . . 0.35 61 3JCOCb 79 VAL C 80 PHE CB 0.77 . . 0.35 62 3JCOCb 80 PHE C 81 ASN CB 0.91 . . 0.35 63 3JCOCb 81 ASN C 82 GLU CB 2.52 . . 0.35 64 3JCOCb 82 GLU C 83 ASN CB 1.75 . . 0.35 65 3JCOCb 83 ASN C 84 ASN CB 0.55 . . 0.35 66 3JCOCb 84 ASN C 85 GLN CB 1.62 . . 0.35 67 3JCOCb 85 GLN C 86 LEU CB 2.44 . . 0.35 68 3JCOCb 86 LEU C 87 ALA CB 1.95 . . 0.35 69 3JCOCb 88 GLY C 89 VAL CB 0.93 . . 0.35 70 3JCOCb 89 VAL C 90 ILE CB 0.66 . . 0.35 71 3JCOCb 90 ILE C 91 THR CB 0.65 . . 0.35 72 3JCOCb 91 THR C 92 HIS CB 2.62 . . 0.35 73 3JCOCb 92 HIS C 93 THR CB 2.48 . . 0.35 74 3JCOCb 94 GLY C 95 ALA CB 1.89 . . 0.35 75 3JCOCb 95 ALA C 96 SER CB 1.86 . . 0.35 76 3JCOCb 97 GLY C 98 ASN CB 2.20 . . 0.35 77 3JCOCb 98 ASN C 99 ASN CB 2.05 . . 0.35 78 3JCOCb 99 ASN C 100 PHE CB 0.95 . . 0.35 79 3JCOCb 100 PHE C 101 VAL CB 0.83 . . 0.35 80 3JCOCb 101 VAL C 102 GLU CB 2.52 . . 0.35 81 3JCOCb 102 GLU C 103 CYS CB 2.22 . . 0.35 82 3JCOCb 103 CYS C 104 THR CB 1.38 . . 0.35 stop_ save_