data_7139 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7139 _Entry.Title ; 1H,13C and 15N resonance assignments of barnase-barstar complex NMR deuterium methyl relaxation data for free barnase and barnase-barstar complex ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2006-05-22 _Entry.Accession_date 2006-05-22 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Anastasia Zhuravleva . V. . 7139 2 Dmitry Korzhnev . M. . 7139 3 Svetlana Nolde . B. . 7139 4 Lewis Kay . E. . 7139 5 Alexander Arseniev . S. . 7139 6 Martin Billiter . . . 7139 7 Vladislav Orekhov . Yu . 7139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID order_parameters 1 7139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'order parameters' 41 7139 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-07-16 2006-05-22 update BMRB 'complete entry citation' 7139 1 . . 2007-03-06 2006-05-22 original author 'original release' 7139 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4964 'chemical shifts of free barnase' 7139 BMRB 6227 'chemical shifts of free barstar' 7139 BMRB 7126 'complex of barnase and barstar' 7139 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7139 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17306298 _Citation.Full_citation . _Citation.Title 'Propagation of Dynamic Changes in Barnase Upon Binding of Barstar: An NMR and Computational Study' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 367 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1079 _Citation.Page_last 1092 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Anastasia Zhuravleva . V. . 7139 1 2 Dmitry Korzhnev . M. . 7139 1 3 Svetlana Nolde . B. . 7139 1 4 Lewis Kay . E. . 7139 1 5 Alexander Arseniev . S. . 7139 1 6 Martin Billiter . . . 7139 1 7 Vladislav Orekhov . Yu . 7139 1 stop_ save_ save_nmrPipe_ref _Citation.Sf_category citations _Citation.Sf_framecode nmrPipe_ref _Citation.Entry_ID 7139 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation . _Citation.Title 'Nmrpipe - a Multidimensional Spectral Processing System Based on Unix Pipes' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. Delaglio . . . 7139 2 2 S. Grzesiek . . . 7139 2 3 G. Vuister . W. . 7139 2 4 G. Zhu . . . 7139 2 5 J. Pfeifer . . . 7139 2 6 A. Bax . . . 7139 2 stop_ save_ save_Dasha_ref _Citation.Sf_category citations _Citation.Sf_framecode Dasha_ref _Citation.Entry_ID 7139 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Processing of heteronuclear NMR relaxation data with the new software DASHA' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Appl. Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 581 _Citation.Page_last 588 _Citation.Year 1995 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 V. Orekhov . Yu . 7139 3 2 D. Nolde . E. . 7139 3 3 A. Golovanov . P. . 7139 3 4 D. Korzhnev . M. . 7139 3 5 A. Arseniev . S. . 7139 3 stop_ save_ save_Cara_ref _Citation.Sf_category citations _Citation.Sf_framecode Cara_ref _Citation.Entry_ID 7139 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'optimizing the process of nuclear magnetic resonance spectrum analysis and computer aided resonance assigment' _Citation.Status published _Citation.Type thesis _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution 'swiss federal institute of technology' _Citation.Thesis_institution_city zurich _Citation.Thesis_institution_country swiss _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Rochus Keller . . . 7139 4 stop_ save_ save_H2exp_ref _Citation.Sf_category citations _Citation.Sf_framecode H2exp_ref _Citation.Entry_ID 7139 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Deuterium spin probes of side-chain dynamics in proteins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 124 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6439 _Citation.Page_last 6448 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 O. Millet . D. . 7139 5 2 N. Muhandiram . R. . 7139 5 3 N. Skrynnikov . R. . 7139 5 4 L. Kay . E. . 7139 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7139 _Assembly.ID 1 _Assembly.Name 'free barnase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.1.27.3 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID protein 7139 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 barnase 1 $barnase . . yes native no no . . . 7139 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 1 . 7139 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ribonuclease-inhibitor complex' 7139 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_barnase _Entity.Sf_category entity _Entity.Sf_framecode barnase _Entity.Entry_ID 7139 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name barnase _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; AQVINTFDGVADYLQTYHKL PDNYITKSEAQALGWVASKG NLADVAPGKSIGGDIFSNRE GKLPGKSGRTWREADINYTS GFRNSDRILYSSDWLIYKTT DHYQTFTKIR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12401.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16169 . barnase . . . . . 98.18 108 99.07 99.07 2.74e-71 . . . . 7139 1 2 no BMRB 16170 . barnase . . . . . 98.18 108 99.07 99.07 2.74e-71 . . . . 7139 1 3 no BMRB 16171 . barnase . . . . . 98.18 108 99.07 99.07 2.74e-71 . . . . 7139 1 4 no BMRB 16172 . barnase . . . . . 98.18 108 99.07 99.07 2.74e-71 . . . . 7139 1 5 no BMRB 2066 . barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 6 no BMRB 2067 . barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 7 no BMRB 2070 . barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 8 no BMRB 4964 . barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 9 no BMRB 975 . barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 10 no PDB 1A2P . "Barnase Wildtype Structure At 1.5 Angstroms Resolution" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 11 no PDB 1B20 . "Deletion Of A Buried Salt-Bridge In Barnase" . . . . . 100.00 110 99.09 99.09 2.85e-73 . . . . 7139 1 12 no PDB 1B21 . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 98.18 99.09 1.03e-72 . . . . 7139 1 13 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 14 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 1.97e-73 . . . . 7139 1 15 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 1.97e-73 . . . . 7139 1 16 no PDB 1B2X . "Barnase Wildtype Structure At Ph 7.5 From A Cryo_cooled Crystal At 100k" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 17 no PDB 1B2Z . "Deletion Of A Buried Salt Bridge In Barnase" . . . . . 100.00 110 99.09 100.00 1.42e-73 . . . . 7139 1 18 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 110 99.09 99.09 6.19e-73 . . . . 7139 1 19 no PDB 1BAN . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 99.09 100.00 8.50e-74 . . . . 7139 1 20 no PDB 1BAO . "The Contribution Of Buried Hydrogen Bonds To Protein Stability: The Crystal Structures Of Two Barnase Mutants" . . . . . 100.00 110 99.09 100.00 9.17e-74 . . . . 7139 1 21 no PDB 1BGS . "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 22 no PDB 1BNE . "Barnase A43cS80C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 2.82e-73 . . . . 7139 1 23 no PDB 1BNF . "Barnase T70cS92C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 3.18e-73 . . . . 7139 1 24 no PDB 1BNG . "Barnase S85cH102C DISULFIDE MUTANT" . . . . . 100.00 110 98.18 98.18 1.95e-72 . . . . 7139 1 25 no PDB 1BNI . "Barnase Wildtype Structure At Ph 6.0" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 26 no PDB 1BNJ . "Barnase Wildtype Structure At Ph 9.0" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 27 no PDB 1BNR . Barnase . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 28 no PDB 1BNS . "Structural Studies Of Barnase Mutants" . . . . . 100.00 110 99.09 99.09 1.52e-73 . . . . 7139 1 29 no PDB 1BRG . "Crystallographic Analysis Of Phe->leu Substitution In The Hydrophobic Core Of Barnase" . . . . . 98.18 108 99.07 99.07 7.31e-72 . . . . 7139 1 30 no PDB 1BRH . "Barnase Mutant With Leu 14 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 1.91e-73 . . . . 7139 1 31 no PDB 1BRI . "Barnase Mutant With Ile 76 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 1.77e-73 . . . . 7139 1 32 no PDB 1BRJ . "Barnase Mutant With Ile 88 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 1.77e-73 . . . . 7139 1 33 no PDB 1BRK . "Barnase Mutant With Ile 96 Replaced By Ala" . . . . . 100.00 110 99.09 99.09 1.77e-73 . . . . 7139 1 34 no PDB 1BRN . "Subsite Binding In An Rnase: Structure Of A Barnase- Tetranucleotide Complex At 1.76 Angstroms Resolution" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 35 no PDB 1BRS . "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 36 no PDB 1BSA . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 5.03e-74 . . . . 7139 1 37 no PDB 1BSB . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 5.03e-74 . . . . 7139 1 38 no PDB 1BSC . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 5.03e-74 . . . . 7139 1 39 no PDB 1BSD . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 5.03e-74 . . . . 7139 1 40 no PDB 1BSE . "Crystal Structural Analysis Of Mutations In The Hydrophobic Cores Of Barnase" . . . . . 100.00 110 99.09 100.00 1.05e-73 . . . . 7139 1 41 no PDB 1FW7 . "Nmr Structure Of 15n-Labeled Barnase" . . . . . 99.09 110 100.00 100.00 1.88e-73 . . . . 7139 1 42 no PDB 1RNB . "Crystal Structure Of A Barnase-D(GpC) Complex At 1.9 Angstroms Resolution" . . . . . 100.00 110 98.18 100.00 1.00e-72 . . . . 7139 1 43 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 44 no PDB 1X1W . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 45 no PDB 1X1X . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 46 no PDB 1X1Y . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 110 99.09 99.09 2.92e-73 . . . . 7139 1 47 no PDB 1YVS . "Trimeric Domain Swapped Barnase" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 48 no PDB 2C4B . "Inhibitor Cystine Knot Protein Mcoeeti Fused To The Catalytically Inactive Barnase Mutant H102a" . . . . . 99.09 143 99.08 99.08 1.18e-72 . . . . 7139 1 49 no PDB 2F4Y . "Barnase Cross-Linked With Glutaraldehyde" . . . . . 98.18 108 100.00 100.00 1.23e-72 . . . . 7139 1 50 no PDB 2F56 . "Barnase Cross-Linked With Glutaraldehyde Soaked In 6m Urea" . . . . . 98.18 108 100.00 100.00 1.23e-72 . . . . 7139 1 51 no PDB 2F5M . "Cross-Linked Barnase Soaked In Bromo-Ethanol" . . . . . 98.18 108 100.00 100.00 1.23e-72 . . . . 7139 1 52 no PDB 2F5W . "Cross-Linked Barnase Soaked In 3 M Thiourea" . . . . . 98.18 108 100.00 100.00 1.23e-72 . . . . 7139 1 53 no PDB 2KF3 . "Barnase, Low Pressure Reference Nmr Structure" . . . . . 100.00 110 99.09 99.09 6.19e-73 . . . . 7139 1 54 no PDB 2KF4 . "Barnase High Pressure Structure" . . . . . 100.00 110 99.09 99.09 6.19e-73 . . . . 7139 1 55 no PDB 2KF5 . "Barnase Bound To D(Cgac), Low Pressure" . . . . . 100.00 110 99.09 99.09 6.19e-73 . . . . 7139 1 56 no PDB 2KF6 . "Barnase Bound To D(Cgac) High Pressure" . . . . . 100.00 110 99.09 99.09 6.19e-73 . . . . 7139 1 57 no PDB 2ZA4 . "Crystal Structural Analysis Of Barnase-barstar Complex" . . . . . 100.00 110 99.09 99.09 1.97e-73 . . . . 7139 1 58 no PDB 3KCH . "Baranase Crosslinked By Glutaraldehyde" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 59 no EMBL CAA31365 . "barnase [Bacillus amyloliquefaciens]" . . . . . 100.00 110 100.00 100.00 4.04e-74 . . . . 7139 1 60 no EMBL CBI44445 . "putative ribonuclease RBAM_031940 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 157 100.00 100.00 4.01e-75 . . . . 7139 1 61 no EMBL CCF06756 . "Ribonuclease Barnase [Bacillus amyloliquefaciens subsp. plantarum CAU B946]" . . . . . 100.00 157 98.18 99.09 2.24e-73 . . . . 7139 1 62 no EMBL CCG51396 . "Ribonuclease Barnase [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" . . . . . 100.00 157 97.27 99.09 3.14e-73 . . . . 7139 1 63 no EMBL CDG27389 . "Ribonuclease [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" . . . . . 100.00 149 98.18 99.09 6.56e-74 . . . . 7139 1 64 no GB AAA86441 . "barnase (RNase) precursor [Bacillus amyloliquefaciens]" . . . . . 100.00 149 100.00 100.00 4.06e-75 . . . . 7139 1 65 no GB AAB28825 . "RNase Bci=extracellular ribonuclease {EC 3.1.27.1} [Bacillus circulans, BCF 247, Peptide, 110 aa]" . . . . . 100.00 110 97.27 98.18 7.87e-72 . . . . 7139 1 66 no GB AAB29635 . "RNase=extracellular ribonuclease [Bacillus circulans, Peptide, 110 aa]" . . . . . 100.00 110 97.27 98.18 7.87e-72 . . . . 7139 1 67 no GB AAC53661 . "barnase [synthetic construct]" . . . . . 100.00 111 100.00 100.00 2.55e-74 . . . . 7139 1 68 no GB AAP41137 . "barnase ribonuclease precursor [Cloning vector pHRBar-6]" . . . . . 100.00 131 100.00 100.00 1.33e-74 . . . . 7139 1 69 no PRF 1204204A . barnase . . . . . 100.00 157 100.00 100.00 3.19e-75 . . . . 7139 1 70 no PRF 2004243A . RNase . . . . . 100.00 110 97.27 98.18 7.87e-72 . . . . 7139 1 71 no PRF 721946A . RNase . . . . . 100.00 110 98.18 100.00 1.00e-72 . . . . 7139 1 72 no REF WP_003151497 . "ribonuclease [Bacillus amyloliquefaciens]" . . . . . 100.00 157 98.18 99.09 2.24e-73 . . . . 7139 1 73 no REF WP_007407419 . "MULTISPECIES: ribonuclease [Bacillales]" . . . . . 100.00 157 97.27 99.09 3.14e-73 . . . . 7139 1 74 no REF WP_012118533 . "ribonuclease [Bacillus amyloliquefaciens]" . . . . . 100.00 149 97.27 99.09 2.86e-73 . . . . 7139 1 75 no REF WP_013353722 . "ribonuclease [Bacillus amyloliquefaciens]" . . . . . 100.00 157 100.00 100.00 4.01e-75 . . . . 7139 1 76 no REF WP_014472289 . "ribonuclease [Bacillus amyloliquefaciens]" . . . . . 100.00 164 100.00 100.00 3.74e-75 . . . . 7139 1 77 no SP P00648 . "RecName: Full=Ribonuclease; AltName: Full=Barnase; AltName: Full=RNase Ba; Flags: Precursor [Bacillus amyloliquefaciens]" . . . . . 100.00 157 100.00 100.00 3.19e-75 . . . . 7139 1 78 no SP P35078 . "RecName: Full=Ribonuclease; AltName: Full=RNase Bci [Bacillus circulans]" . . . . . 100.00 110 97.27 98.18 7.87e-72 . . . . 7139 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'endoribonuclease activity' 7139 1 'RNA binding' 7139 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID barnase . 7139 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 7139 1 2 . GLN . 7139 1 3 . VAL . 7139 1 4 . ILE . 7139 1 5 . ASN . 7139 1 6 . THR . 7139 1 7 . PHE . 7139 1 8 . ASP . 7139 1 9 . GLY . 7139 1 10 . VAL . 7139 1 11 . ALA . 7139 1 12 . ASP . 7139 1 13 . TYR . 7139 1 14 . LEU . 7139 1 15 . GLN . 7139 1 16 . THR . 7139 1 17 . TYR . 7139 1 18 . HIS . 7139 1 19 . LYS . 7139 1 20 . LEU . 7139 1 21 . PRO . 7139 1 22 . ASP . 7139 1 23 . ASN . 7139 1 24 . TYR . 7139 1 25 . ILE . 7139 1 26 . THR . 7139 1 27 . LYS . 7139 1 28 . SER . 7139 1 29 . GLU . 7139 1 30 . ALA . 7139 1 31 . GLN . 7139 1 32 . ALA . 7139 1 33 . LEU . 7139 1 34 . GLY . 7139 1 35 . TRP . 7139 1 36 . VAL . 7139 1 37 . ALA . 7139 1 38 . SER . 7139 1 39 . LYS . 7139 1 40 . GLY . 7139 1 41 . ASN . 7139 1 42 . LEU . 7139 1 43 . ALA . 7139 1 44 . ASP . 7139 1 45 . VAL . 7139 1 46 . ALA . 7139 1 47 . PRO . 7139 1 48 . GLY . 7139 1 49 . LYS . 7139 1 50 . SER . 7139 1 51 . ILE . 7139 1 52 . GLY . 7139 1 53 . GLY . 7139 1 54 . ASP . 7139 1 55 . ILE . 7139 1 56 . PHE . 7139 1 57 . SER . 7139 1 58 . ASN . 7139 1 59 . ARG . 7139 1 60 . GLU . 7139 1 61 . GLY . 7139 1 62 . LYS . 7139 1 63 . LEU . 7139 1 64 . PRO . 7139 1 65 . GLY . 7139 1 66 . LYS . 7139 1 67 . SER . 7139 1 68 . GLY . 7139 1 69 . ARG . 7139 1 70 . THR . 7139 1 71 . TRP . 7139 1 72 . ARG . 7139 1 73 . GLU . 7139 1 74 . ALA . 7139 1 75 . ASP . 7139 1 76 . ILE . 7139 1 77 . ASN . 7139 1 78 . TYR . 7139 1 79 . THR . 7139 1 80 . SER . 7139 1 81 . GLY . 7139 1 82 . PHE . 7139 1 83 . ARG . 7139 1 84 . ASN . 7139 1 85 . SER . 7139 1 86 . ASP . 7139 1 87 . ARG . 7139 1 88 . ILE . 7139 1 89 . LEU . 7139 1 90 . TYR . 7139 1 91 . SER . 7139 1 92 . SER . 7139 1 93 . ASP . 7139 1 94 . TRP . 7139 1 95 . LEU . 7139 1 96 . ILE . 7139 1 97 . TYR . 7139 1 98 . LYS . 7139 1 99 . THR . 7139 1 100 . THR . 7139 1 101 . ASP . 7139 1 102 . HIS . 7139 1 103 . TYR . 7139 1 104 . GLN . 7139 1 105 . THR . 7139 1 106 . PHE . 7139 1 107 . THR . 7139 1 108 . LYS . 7139 1 109 . ILE . 7139 1 110 . ARG . 7139 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 7139 1 . GLN 2 2 7139 1 . VAL 3 3 7139 1 . ILE 4 4 7139 1 . ASN 5 5 7139 1 . THR 6 6 7139 1 . PHE 7 7 7139 1 . ASP 8 8 7139 1 . GLY 9 9 7139 1 . VAL 10 10 7139 1 . ALA 11 11 7139 1 . ASP 12 12 7139 1 . TYR 13 13 7139 1 . LEU 14 14 7139 1 . GLN 15 15 7139 1 . THR 16 16 7139 1 . TYR 17 17 7139 1 . HIS 18 18 7139 1 . LYS 19 19 7139 1 . LEU 20 20 7139 1 . PRO 21 21 7139 1 . ASP 22 22 7139 1 . ASN 23 23 7139 1 . TYR 24 24 7139 1 . ILE 25 25 7139 1 . THR 26 26 7139 1 . LYS 27 27 7139 1 . SER 28 28 7139 1 . GLU 29 29 7139 1 . ALA 30 30 7139 1 . GLN 31 31 7139 1 . ALA 32 32 7139 1 . LEU 33 33 7139 1 . GLY 34 34 7139 1 . TRP 35 35 7139 1 . VAL 36 36 7139 1 . ALA 37 37 7139 1 . SER 38 38 7139 1 . LYS 39 39 7139 1 . GLY 40 40 7139 1 . ASN 41 41 7139 1 . LEU 42 42 7139 1 . ALA 43 43 7139 1 . ASP 44 44 7139 1 . VAL 45 45 7139 1 . ALA 46 46 7139 1 . PRO 47 47 7139 1 . GLY 48 48 7139 1 . LYS 49 49 7139 1 . SER 50 50 7139 1 . ILE 51 51 7139 1 . GLY 52 52 7139 1 . GLY 53 53 7139 1 . ASP 54 54 7139 1 . ILE 55 55 7139 1 . PHE 56 56 7139 1 . SER 57 57 7139 1 . ASN 58 58 7139 1 . ARG 59 59 7139 1 . GLU 60 60 7139 1 . GLY 61 61 7139 1 . LYS 62 62 7139 1 . LEU 63 63 7139 1 . PRO 64 64 7139 1 . GLY 65 65 7139 1 . LYS 66 66 7139 1 . SER 67 67 7139 1 . GLY 68 68 7139 1 . ARG 69 69 7139 1 . THR 70 70 7139 1 . TRP 71 71 7139 1 . ARG 72 72 7139 1 . GLU 73 73 7139 1 . ALA 74 74 7139 1 . ASP 75 75 7139 1 . ILE 76 76 7139 1 . ASN 77 77 7139 1 . TYR 78 78 7139 1 . THR 79 79 7139 1 . SER 80 80 7139 1 . GLY 81 81 7139 1 . PHE 82 82 7139 1 . ARG 83 83 7139 1 . ASN 84 84 7139 1 . SER 85 85 7139 1 . ASP 86 86 7139 1 . ARG 87 87 7139 1 . ILE 88 88 7139 1 . LEU 89 89 7139 1 . TYR 90 90 7139 1 . SER 91 91 7139 1 . SER 92 92 7139 1 . ASP 93 93 7139 1 . TRP 94 94 7139 1 . LEU 95 95 7139 1 . ILE 96 96 7139 1 . TYR 97 97 7139 1 . LYS 98 98 7139 1 . THR 99 99 7139 1 . THR 100 100 7139 1 . ASP 101 101 7139 1 . HIS 102 102 7139 1 . TYR 103 103 7139 1 . GLN 104 104 7139 1 . THR 105 105 7139 1 . PHE 106 106 7139 1 . THR 107 107 7139 1 . LYS 108 108 7139 1 . ILE 109 109 7139 1 . ARG 110 110 7139 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7139 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $barnase . 1390 . no . 'Bacillus amyloliquefaciens' . . Eubacteria 'Not applicable' Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 7139 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7139 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $barnase . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7139 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7139 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 barnase '[U-13C; U-15N; U-40% 2H]' . . 1 $barnase . . 1.3 . . mM . . . . 7139 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7139 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.03 0.0 M 7139 1 pH 6.7 0.5 pH 7139 1 temperature 303 0.2 K 7139 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7139 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details ; NMRPipe provides comprehensive facilities for Fourier processing of spectra in one to four dimensions, as well as a variety of facilities for spectral display and analysis. It is currently used in over 300 academic and commercial laboratories. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Frank Delaglio' . spin.niddk.nih.gov/bax/software/NMRPipe 7139 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $nmrPipe_ref 7139 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 7139 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details ; CARA is a program for computer-aided resonance assignment of multidimensional NMR spectra of macromolecules. Dedicated tools along with a well organized database allow for efficient assignment. Custom applications can be developed with scripts. All major platforms are supported. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID . 'the Swiss Federal Institute of Technology ETH in Zurich, Switzerland' www.cara.ethz.ch 7139 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $Cara_ref 7139 2 stop_ save_ save_DASHA _Software.Sf_category software _Software.Sf_framecode DASHA _Software.Entry_ID 7139 _Software.ID 3 _Software.Name DASHA _Software.Version 4.1 _Software.Details 'Model-Free Analysis of Protein Dynamics from Heteronuclear NMR Relaxation Data' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Prof. A.S Arseniev' ; Shemyakin and Ovchinnikov Institute of Bioorganic Chemistry, RAS Ul. Miklukho-Maklaya 16/10 Moscow, 117871, Russia ; aars@nmr.ru 7139 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $Dasha_ref 7139 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 7139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 7139 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_800MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz_spectrometer _NMR_spectrometer.Entry_ID 7139 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7139 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 HNCACB no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7139 1 2 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7139 1 3 (H)CC(CO)TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7139 1 4 H(CC)(CO)NH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7139 1 5 '13C HSQC-RQ(3Dz2-2)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7139 1 6 '13C HSQC-RQ(D+z+Dz+)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7139 1 7 '13C HSQC-RQ(Dz)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7139 1 8 '13C HSQC-RQ(D+)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7139 1 9 '15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 . . . . . . . . . . . . . . . . . 7139 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7139 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details "'setref' macro from VNMR software, Solvent is 'D2O'" loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 7139 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7139 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7139 1 stop_ save_ ######################### # Other kinds of data # ######################### save_relax_rate_RQ_Dz_free_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_free_500 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 1 _Other_data_type_list.Name 'relaxation rates RQ(Dz) at 500MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(Dz), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 500 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RDz RDz #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 12.745 0.382 2 3 VAL CG1 27.315 0.819 3 4 ILE CG2 14.885 0.447 4 6 THR CG2 22.748 0.682 5 10 VAL CG1 30.093 0.903 6 11 ALA CB 24.612 0.738 7 14 LEU CD1 42.717 1.742 8 14 LEU CD2 14.961 0.449 9 16 THR CG2 31.918 0.958 10 20 LEU CD1 41.528 4.637 11 20 LEU CD2 49.850 1.873 12 25 ILE CG2 27.816 0.834 13 25 ILE CD1 18.278 0.548 14 26 THR CG2 20.872 0.626 15 30 ALA CB 35.740 1.072 16 32 ALA CB 20.367 0.611 17 33 LEU CD1 27.442 0.912 18 33 LEU CD2 20.165 0.605 19 36 VAL CG1 22.952 0.689 20 37 ALA CB 28.161 0.845 21 42 LEU CD1 28.185 3.228 22 42 LEU CD2 29.674 0.890 23 43 ALA CB 38.491 1.155 24 45 VAL CG1 16.223 0.487 25 45 VAL CG2 21.930 0.658 26 46 ALA CB 31.456 0.944 27 51 ILE CG2 30.618 0.919 28 51 ILE CD1 15.547 0.466 29 55 ILE CG2 16.595 0.498 30 55 ILE CD1 16.044 0.481 31 63 LEU CD1 22.609 0.993 32 63 LEU CD2 27.863 1.234 33 70 THR CG2 2.689 2.887 34 74 ALA CB 19.470 0.584 35 76 ILE CG2 23.430 0.703 36 76 ILE CD1 11.606 0.348 37 79 THR CG2 32.595 0.978 38 88 ILE CD1 14.704 0.441 39 89 LEU CD1 21.622 0.649 40 89 LEU CD2 44.484 1.335 41 95 LEU CD1 19.227 0.577 42 95 LEU CD2 37.010 1.110 43 96 ILE CG2 18.328 0.550 44 96 ILE CD1 19.701 0.591 45 99 THR CG2 47.237 1.932 46 105 THR CG2 35.236 1.057 47 107 THR CG2 37.707 1.131 48 109 ILE CG2 24.432 0.733 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 1 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 1 stop_ save_ save_relax_rate_RQ_D+_free_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_free_500 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 2 _Other_data_type_list.Name 'relaxation rates RQ(D+) at 500MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 500 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+ RD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 20.276 0.608 2 3 VAL CG1 53.591 1.608 3 4 ILE CG2 64.558 1.937 4 6 THR CG2 103.788 3.114 5 10 VAL CG1 99.305 2.979 6 11 ALA CB 94.429 2.833 7 14 LEU CD1 103.061 4.443 8 14 LEU CD2 80.192 3.240 9 16 THR CG2 100.766 3.492 10 20 LEU CD1 117.897 9.710 11 20 LEU CD2 105.352 4.046 12 25 ILE CG2 96.432 2.893 13 25 ILE CD1 89.686 2.691 14 26 THR CG2 97.276 2.918 15 30 ALA CB 108.295 3.249 16 32 ALA CB 94.607 2.838 17 33 LEU CD1 83.333 2.810 18 33 LEU CD2 80.451 2.414 19 36 VAL CG1 89.206 2.676 20 37 ALA CB 105.843 3.175 21 42 LEU CD1 92.507 9.499 22 42 LEU CD2 93.110 2.793 23 43 ALA CB 113.122 3.394 24 45 VAL CG1 84.531 2.536 25 45 VAL CG2 92.251 2.768 26 46 ALA CB 113.443 3.403 27 51 ILE CG2 103.896 3.117 28 51 ILE CD1 38.521 1.156 29 55 ILE CG2 82.645 2.479 30 55 ILE CD1 36.232 1.087 31 63 LEU CD1 78.493 2.885 32 63 LEU CD2 81.169 2.435 33 70 THR CG2 19.309 13.496 34 74 ALA CB 94.518 2.836 35 76 ILE CG2 94.251 2.828 36 76 ILE CD1 79.745 2.392 37 79 THR CG2 82.034 2.461 38 88 ILE CD1 64.392 1.932 39 89 LEU CD1 72.307 2.169 40 89 LEU CD2 96.618 2.899 41 95 LEU CD1 48.876 1.466 42 95 LEU CD2 66.357 1.991 43 96 ILE CG2 97.371 2.921 44 96 ILE CD1 54.142 1.624 45 99 THR CG2 114.025 4.187 46 105 THR CG2 82.988 2.490 47 107 THR CG2 79.808 2.394 48 109 ILE CG2 76.511 2.295 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 2 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 2 stop_ save_ save_relax_rate_RQ_3Dz2-2_free_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_free_500 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 3 _Other_data_type_list.Name 'relaxation rates RQ(3Dz2-2) at 500 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(3Dz2-2), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 500 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom R3Dz2-2 #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 9.515 0.285 2 3 VAL CG1 23.635 0.709 3 4 ILE CG2 15.828 0.475 4 6 THR CG2 22.619 0.679 5 10 VAL CG1 27.480 0.824 6 11 ALA CB 24.759 0.743 7 14 LEU CD1 39.494 3.703 8 14 LEU CD2 17.624 0.769 9 16 THR CG2 29.087 0.873 10 20 LEU CD1 43.535 6.685 11 20 LEU CD2 40.306 3.545 12 25 ILE CG2 25.880 0.776 13 25 ILE CD1 18.529 0.556 14 26 THR CG2 20.060 0.602 15 30 ALA CB 30.257 1.178 16 32 ALA CB 21.487 0.645 17 33 LEU CD1 23.697 0.711 18 33 LEU CD2 19.654 0.590 19 36 VAL CG1 22.227 0.667 20 37 ALA CB 25.465 0.764 21 42 LEU CD1 34.638 5.517 22 42 LEU CD2 24.673 1.278 23 43 ALA CB 32.906 1.120 24 45 VAL CG1 17.498 0.525 25 45 VAL CG2 22.237 0.667 26 46 ALA CB 28.752 0.863 27 51 ILE CG2 26.882 0.806 28 51 ILE CD1 13.417 0.403 29 55 ILE CG2 17.915 0.537 30 55 ILE CD1 14.010 0.420 31 63 LEU CD1 21.084 1.218 32 63 LEU CD2 23.798 0.791 33 70 THR CG2 4.852 2.163 34 74 ALA CB 21.395 0.642 35 76 ILE CG2 23.507 0.765 36 76 ILE CD1 15.370 0.461 37 79 THR CG2 29.189 0.876 38 88 ILE CD1 15.848 0.475 39 89 LEU CD1 20.942 0.628 40 89 LEU CD2 36.778 1.880 41 95 LEU CD1 15.477 0.464 42 95 LEU CD2 25.927 0.778 43 96 ILE CG2 19.520 0.586 44 96 ILE CD1 17.797 0.534 45 99 THR CG2 25.641 2.366 46 105 THR CG2 31.716 0.951 47 107 THR CG2 33.670 1.010 48 109 ILE CG2 22.722 0.682 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 3 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 3 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_free_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_free_500 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 4 _Other_data_type_list.Name 'relaxation rates RQ(D+Dz+DzD+) at 500 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+Dz+DzD+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 500 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+Dz+DzD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 14.098 0.423 2 3 VAL CG1 39.386 1.182 3 4 ILE CG2 54.171 1.625 4 6 THR CG2 89.286 2.679 5 10 VAL CG1 83.752 2.513 6 11 ALA CB 79.808 2.394 7 14 LEU CD1 81.833 8.826 8 14 LEU CD2 69.589 2.088 9 16 THR CG2 80.645 2.419 10 20 LEU CD1 88.574 4.728 11 20 LEU CD2 91.408 6.982 12 25 ILE CG2 77.101 2.313 13 25 ILE CD1 78.927 2.368 14 26 THR CG2 78.927 2.368 15 30 ALA CB 87.873 2.636 16 32 ALA CB 81.037 2.431 17 33 LEU CD1 72.150 4.867 18 33 LEU CD2 62.578 1.877 19 36 VAL CG1 73.692 2.211 20 37 ALA CB 92.336 2.825 21 42 LEU CD1 112.095 19.439 22 42 LEU CD2 78.003 2.936 23 43 ALA CB 94.607 2.838 24 45 VAL CG1 73.206 2.196 25 45 VAL CG2 73.475 2.204 26 46 ALA CB 88.731 2.662 27 51 ILE CG2 83.893 2.930 28 51 ILE CD1 31.990 0.960 29 55 ILE CG2 69.735 2.092 30 55 ILE CD1 28.670 0.860 31 63 LEU CD1 68.966 4.029 32 63 LEU CD2 65.147 2.059 33 70 THR CG2 6.566 6.579 34 74 ALA CB 82.305 2.469 35 76 ILE CG2 78.247 2.347 36 76 ILE CD1 68.399 2.052 37 79 THR CG2 56.625 1.699 38 88 ILE CD1 55.006 1.650 39 89 LEU CD1 57.471 1.724 40 89 LEU CD2 73.910 4.018 41 95 LEU CD1 36.805 1.104 42 95 LEU CD2 48.170 1.589 43 96 ILE CG2 82.102 2.463 44 96 ILE CD1 43.592 1.308 45 99 THR CG2 88.028 5.905 46 105 THR CG2 61.996 1.860 47 107 THR CG2 56.148 1.684 48 109 ILE CG2 60.205 1.806 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 6 '13C HSQC-RQ(D+z+Dz+)' 1 $sample_1 isotropic 7139 4 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 4 stop_ save_ save_relax_rate_RQ_Dz_free_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_free_600 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 5 _Other_data_type_list.Name 'relaxation rates RQ(Dz) at 600MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(Dz), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 600 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RDz RDz #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 11.977 0.359 2 3 VAL CG1 24.826 0.745 3 4 ILE CG2 12.794 0.384 4 6 THR CG2 18.660 0.560 5 10 VAL CG1 26.695 0.801 6 11 ALA CB 21.191 0.636 7 14 LEU CD1 40.967 1.912 8 14 LEU CD2 12.464 0.635 9 16 THR CG2 26.157 0.785 10 20 LEU CD1 37.133 2.621 11 20 LEU CD2 44.783 1.343 12 25 ILE CG2 24.710 0.741 13 25 ILE CD1 16.173 0.485 14 26 THR CG2 18.288 1.047 15 30 ALA CB 32.362 0.971 16 32 ALA CB 17.313 0.519 17 33 LEU CD1 23.563 0.784 18 33 LEU CD2 17.915 0.787 19 36 VAL CG1 20.101 0.603 20 37 ALA CB 25.253 0.758 21 42 LEU CD1 27.159 2.734 22 42 LEU CD2 25.813 0.838 23 43 ALA CB 33.113 0.993 24 45 VAL CG1 13.167 0.395 25 45 VAL CG2 18.957 0.569 26 46 ALA CB 28.777 0.863 27 51 ILE CG2 28.249 0.847 28 51 ILE CD1 13.585 0.408 29 55 ILE CG2 14.004 0.420 30 55 ILE CD1 14.273 0.428 31 63 LEU CD1 22.207 0.974 32 63 LEU CD2 26.151 1.247 33 70 THR CG2 2.714 1.414 34 74 ALA CB 15.620 0.469 35 76 ILE CG2 19.662 0.590 36 76 ILE CD1 9.363 0.281 37 79 THR CG2 29.317 0.880 38 88 ILE CD1 11.440 0.343 39 89 LEU CD1 19.223 0.577 40 89 LEU CD2 42.882 1.286 41 95 LEU CD1 17.895 0.537 42 95 LEU CD2 35.791 1.074 43 96 ILE CG2 14.650 0.439 44 96 ILE CD1 16.742 0.502 45 99 THR CG2 30.202 2.110 46 105 THR CG2 28.498 0.855 47 107 THR CG2 33.124 0.994 48 109 ILE CG2 20.912 0.627 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 5 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 5 stop_ save_ save_relax_rate_RQ_Dz_free_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_free_800 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 6 _Other_data_type_list.Name 'relaxation rates RQ(Dz) at 800MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(Dz), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 800 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RDz RDz #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 10.884 0.327 2 3 VAL CG1 21.673 0.650 3 4 ILE CG2 10.610 0.318 4 6 THR CG2 15.430 1.325 5 10 VAL CG1 22.553 0.677 6 11 ALA CB 17.358 0.521 7 14 LEU CD1 35.625 1.157 8 14 LEU CD2 9.470 0.437 9 16 THR CG2 24.661 0.740 10 20 LEU CD1 33.456 2.071 11 20 LEU CD2 42.863 1.286 12 25 ILE CG2 20.768 0.623 13 25 ILE CD1 12.569 0.377 14 26 THR CG2 13.479 0.834 15 30 ALA CB 29.095 0.873 16 32 ALA CB 13.704 0.411 17 33 LEU CD1 21.863 0.656 18 33 LEU CD2 14.710 0.441 19 36 VAL CG1 16.617 0.499 20 37 ALA CB 22.085 0.663 21 42 LEU CD1 23.207 0.696 22 42 LEU CD2 22.507 0.675 23 43 ALA CB 29.815 0.894 24 45 VAL CG1 9.804 0.294 25 45 VAL CG2 15.736 0.472 26 46 ALA CB 24.564 0.737 27 51 ILE CG2 23.708 0.711 28 51 ILE CD1 11.650 0.349 29 55 ILE CG2 30.321 0.910 30 55 ILE CD1 11.451 0.344 31 63 LEU CD1 18.123 0.952 32 63 LEU CD2 21.877 0.656 33 70 THR CG2 4.688 1.841 34 74 ALA CB 12.494 0.375 35 76 ILE CG2 16.918 0.508 36 76 ILE CD1 5.999 0.193 37 79 THR CG2 23.992 0.720 38 88 ILE CD1 8.532 0.256 39 89 LEU CD1 16.725 0.502 40 89 LEU CD2 38.895 1.167 41 95 LEU CD1 16.049 0.481 42 95 LEU CD2 33.445 1.003 43 96 ILE CG2 12.006 0.360 44 96 ILE CD1 13.205 0.396 45 99 THR CG2 22.795 2.156 46 105 THR CG2 26.511 0.795 47 107 THR CG2 27.300 0.819 48 109 ILE CG2 16.875 0.506 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 6 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 6 stop_ save_ save_relax_rate_RQ_D+_free_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_free_600 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 7 _Other_data_type_list.Name 'relaxation rates RQ(D+) at 600MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 600 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+ RD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 20.851 0.626 2 3 VAL CG1 52.632 1.579 3 4 ILE CG2 62.112 1.863 4 6 THR CG2 105.630 7.727 5 10 VAL CG1 101.616 3.048 6 11 ALA CB 93.110 2.793 7 14 LEU CD1 104.570 12.586 8 14 LEU CD2 77.459 4.525 9 16 THR CG2 103.584 3.635 10 20 LEU CD1 101.968 22.760 11 20 LEU CD2 119.589 4.652 12 25 ILE CG2 91.241 2.737 13 25 ILE CD1 90.090 2.703 14 26 THR CG2 96.525 3.897 15 30 ALA CB 108.707 3.261 16 32 ALA CB 94.877 2.846 17 33 LEU CD1 74.794 4.339 18 33 LEU CD2 78.309 2.652 19 36 VAL CG1 84.602 2.538 20 37 ALA CB 104.319 3.130 21 42 LEU CD1 103.018 12.916 22 42 LEU CD2 91.743 3.090 23 43 ALA CB 109.878 3.301 24 45 VAL CG1 82.305 2.469 25 45 VAL CG2 87.796 2.634 26 46 ALA CB 107.724 3.232 27 51 ILE CG2 102.690 4.240 28 51 ILE CD1 40.950 1.229 29 55 ILE CG2 80.710 2.421 30 55 ILE CD1 36.193 1.086 31 63 LEU CD1 75.529 4.358 32 63 LEU CD2 77.580 5.363 33 70 THR CG2 -0.041 17.820 34 74 ALA CB 93.284 2.799 35 76 ILE CG2 91.575 3.659 36 76 ILE CD1 78.370 2.351 37 79 THR CG2 80.710 5.116 38 88 ILE CD1 60.314 1.809 39 89 LEU CD1 71.429 2.143 40 89 LEU CD2 95.420 2.863 41 95 LEU CD1 48.662 1.460 42 95 LEU CD2 65.920 1.978 43 96 ILE CG2 93.371 2.801 44 96 ILE CD1 51.813 1.554 45 99 THR CG2 104.987 11.485 46 105 THR CG2 84.674 2.540 47 107 THR CG2 79.808 3.717 48 109 ILE CG2 73.910 2.217 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 7 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 7 stop_ save_ save_relax_rate_RQ_D+_free_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_free_800 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 8 _Other_data_type_list.Name 'relaxation rates RQ(D+) at 800MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 800 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+ RD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 16.116 1.608 2 3 VAL CG1 47.801 1.434 3 4 ILE CG2 74.738 2.242 4 6 THR CG2 87.184 3.094 5 10 VAL CG1 91.575 2.747 6 11 ALA CB 80.386 3.040 7 14 LEU CD1 96.525 2.896 8 14 LEU CD2 66.934 2.008 9 16 THR CG2 94.607 2.838 10 20 LEU CD1 105.053 3.832 11 20 LEU CD2 109.553 3.287 12 25 ILE CG2 85.251 2.558 13 25 ILE CD1 83.126 2.494 14 26 THR CG2 81.500 4.155 15 30 ALA CB 98.232 2.947 16 32 ALA CB 81.169 2.911 17 33 LEU CD1 71.633 2.149 18 33 LEU CD2 68.681 2.060 19 36 VAL CG1 78.802 2.364 20 37 ALA CB 95.147 2.854 21 42 LEU CD1 87.951 3.376 22 42 LEU CD2 82.919 2.488 23 43 ALA CB 96.712 2.901 24 45 VAL CG1 75.188 2.256 25 45 VAL CG2 83.612 2.508 26 46 ALA CB 101.740 3.052 27 51 ILE CG2 94.518 2.836 28 51 ILE CD1 35.323 1.060 29 55 ILE CG2 87.413 2.622 30 55 ILE CD1 31.027 0.931 31 63 LEU CD1 74.683 2.240 32 63 LEU CD2 71.327 2.140 33 70 THR CG2 4.625 5.062 34 74 ALA CB 82.781 2.483 35 76 ILE CG2 86.133 2.584 36 76 ILE CD1 73.692 2.211 37 79 THR CG2 69.638 2.199 38 88 ILE CD1 56.754 1.703 39 89 LEU CD1 64.725 1.942 40 89 LEU CD2 88.028 2.641 41 95 LEU CD1 43.141 1.294 42 95 LEU CD2 61.237 1.837 43 96 ILE CG2 84.104 2.523 44 96 ILE CD1 45.413 1.362 45 99 THR CG2 85.106 4.447 46 105 THR CG2 73.910 2.697 47 107 THR CG2 64.977 3.843 48 109 ILE CG2 66.357 1.991 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 8 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 8 stop_ save_ save_relax_rate_RQ_3Dz2-2_free_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_free_600 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 9 _Other_data_type_list.Name 'relaxation rates RQ(3Dz2-2) at 600 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(3Dz2-2), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 600 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom R3Dz2-2 #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 8.826 0.265 2 3 VAL CG1 20.631 0.619 3 4 ILE CG2 13.021 0.391 4 6 THR CG2 17.212 1.290 5 10 VAL CG1 22.227 0.667 6 11 ALA CB 19.689 0.591 7 14 LEU CD1 27.241 3.689 8 14 LEU CD2 14.013 0.663 9 16 THR CG2 24.050 1.057 10 20 LEU CD1 37.736 5.317 11 20 LEU CD2 35.386 2.899 12 25 ILE CG2 19.421 0.583 13 25 ILE CD1 14.329 0.430 14 26 THR CG2 15.813 0.671 15 30 ALA CB 28.466 0.854 16 32 ALA CB 17.495 0.525 17 33 LEU CD1 21.782 1.026 18 33 LEU CD2 16.838 0.597 19 36 VAL CG1 18.096 0.543 20 37 ALA CB 22.868 0.839 21 42 LEU CD1 25.740 3.903 22 42 LEU CD2 23.095 0.926 23 43 ALA CB 28.893 1.108 24 45 VAL CG1 13.883 0.417 25 45 VAL CG2 18.292 0.549 26 46 ALA CB 22.396 0.901 27 51 ILE CG2 22.099 0.838 28 51 ILE CD1 11.586 0.348 29 55 ILE CG2 13.787 0.414 30 55 ILE CD1 12.466 0.374 31 63 LEU CD1 18.005 1.701 32 63 LEU CD2 20.678 0.934 33 70 THR CG2 3.452 1.154 34 74 ALA CB 16.708 0.501 35 76 ILE CG2 19.554 0.587 36 76 ILE CD1 12.396 0.372 37 79 THR CG2 26.553 0.850 38 88 ILE CD1 12.309 0.369 39 89 LEU CD1 16.213 0.486 40 89 LEU CD2 28.918 1.379 41 95 LEU CD1 13.461 0.404 42 95 LEU CD2 24.143 0.724 43 96 ILE CG2 14.622 0.439 44 96 ILE CD1 16.005 0.480 45 99 THR CG2 13.803 2.757 46 105 THR CG2 26.096 0.819 47 107 THR CG2 29.481 1.108 48 109 ILE CG2 19.069 0.572 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 9 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 9 stop_ save_ save_relax_rate_RQ_3Dz2-2_free_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_free_800 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 10 _Other_data_type_list.Name 'relaxation rates RQ(3Dz2-2) at 800 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(3Dz2-2), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 800 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom R3Dz2-2 #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 7.911 0.237 2 3 VAL CG1 17.277 0.518 3 4 ILE CG2 9.980 0.299 4 6 THR CG2 14.182 1.389 5 10 VAL CG1 17.848 0.535 6 11 ALA CB 14.881 0.446 7 14 LEU CD1 25.394 1.165 8 14 LEU CD2 9.497 0.324 9 16 THR CG2 19.150 0.711 10 20 LEU CD1 26.427 2.292 11 20 LEU CD2 29.283 1.221 12 25 ILE CG2 16.455 0.494 13 25 ILE CD1 11.051 0.332 14 26 THR CG2 12.811 0.625 15 30 ALA CB 20.842 0.625 16 32 ALA CB 12.309 0.369 17 33 LEU CD1 16.010 0.886 18 33 LEU CD2 12.577 0.377 19 36 VAL CG1 13.580 0.407 20 37 ALA CB 16.412 0.492 21 42 LEU CD1 19.227 0.783 22 42 LEU CD2 17.388 0.522 23 43 ALA CB 22.619 0.679 24 45 VAL CG1 9.372 0.281 25 45 VAL CG2 13.497 0.405 26 46 ALA CB 18.847 0.565 27 51 ILE CG2 19.135 0.574 28 51 ILE CD1 9.728 0.292 29 55 ILE CG2 21.915 0.657 30 55 ILE CD1 9.921 0.298 31 63 LEU CD1 14.154 0.623 32 63 LEU CD2 15.615 0.468 33 70 THR CG2 2.164 1.874 34 74 ALA CB 11.413 0.342 35 76 ILE CG2 14.104 0.423 36 76 ILE CD1 7.435 0.223 37 79 THR CG2 19.662 0.590 38 88 ILE CD1 8.584 0.258 39 89 LEU CD1 13.221 0.397 40 89 LEU CD2 27.397 0.822 41 95 LEU CD1 11.561 0.347 42 95 LEU CD2 22.119 0.664 43 96 ILE CG2 10.714 0.321 44 96 ILE CD1 12.408 0.372 45 99 THR CG2 6.562 0.743 46 105 THR CG2 21.413 1.193 47 107 THR CG2 23.004 1.185 48 109 ILE CG2 14.558 0.437 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 10 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 10 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_free_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_free_600 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 11 _Other_data_type_list.Name 'relaxation rates RQ(D+Dz+DzD+) at 600 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+Dz+DzD+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 600 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+Dz+DzD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 14.432 0.433 2 3 VAL CG1 39.277 1.178 3 4 ILE CG2 55.648 1.669 4 6 THR CG2 95.238 3.912 5 10 VAL CG1 83.056 2.492 6 11 ALA CB 80.192 2.406 7 14 LEU CD1 95.511 6.835 8 14 LEU CD2 71.276 2.288 9 16 THR CG2 80.128 2.619 10 20 LEU CD1 85.837 27.033 11 20 LEU CD2 82.713 4.411 12 25 ILE CG2 79.428 2.383 13 25 ILE CD1 77.882 2.336 14 26 THR CG2 70.126 3.111 15 30 ALA CB 88.810 3.339 16 32 ALA CB 83.264 2.498 17 33 LEU CD1 68.399 3.922 18 33 LEU CD2 66.534 1.996 19 36 VAL CG1 75.131 2.254 20 37 ALA CB 89.366 2.681 21 42 LEU CD1 93.023 6.935 22 42 LEU CD2 76.104 3.586 23 43 ALA CB 90.662 3.200 24 45 VAL CG1 72.569 2.177 25 45 VAL CG2 78.678 2.360 26 46 ALA CB 95.329 2.860 27 51 ILE CG2 89.767 2.693 28 51 ILE CD1 31.153 0.935 29 55 ILE CG2 72.254 2.168 30 55 ILE CD1 27.840 0.835 31 63 LEU CD1 81.103 7.282 32 63 LEU CD2 67.114 3.598 33 70 THR CG2 -0.729 4.173 34 74 ALA CB 82.102 2.463 35 76 ILE CG2 81.900 2.582 36 76 ILE CD1 68.306 2.176 37 79 THR CG2 56.818 2.001 38 88 ILE CD1 56.915 1.707 39 89 LEU CD1 58.072 1.742 40 89 LEU CD2 73.529 3.003 41 95 LEU CD1 37.821 1.135 42 95 LEU CD2 47.281 1.914 43 96 ILE CG2 80.128 2.404 44 96 ILE CD1 42.248 1.267 45 99 THR CG2 43.706 4.873 46 105 THR CG2 63.171 2.659 47 107 THR CG2 56.657 2.211 48 109 ILE CG2 62.383 1.871 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 6 '13C HSQC-RQ(D+z+Dz+)' 1 $sample_1 isotropic 7139 11 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 11 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_free_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_free_800 _Other_data_type_list.Entry_ID 7139 _Other_data_type_list.ID 12 _Other_data_type_list.Name 'relaxation rates RQ(D+Dz+DzD+) at 800 MHz' _Other_data_type_list.Definition 'Deuterium relaxation rates RQ(D+Dz+DzD+), s-1' _Other_data_type_list.Sample_condition_list_ID 1 _Other_data_type_list.Sample_condition_list_label $conditions_1 _Other_data_type_list.Details ; free barnase; measured at 800 MHz ; _Other_data_type_list.Text_data_format text _Other_data_type_list.Text_data ; # # Residue # Seq Residue Atom RD+Dz+DzD+ #ID Code Label Name Value Error # s-1 s-1 #-------------------------------------------------- # 1 1 ALA CB 13.822 0.415 2 3 VAL CG1 37.779 1.133 3 4 ILE CG2 69.881 2.096 4 6 THR CG2 86.806 4.214 5 10 VAL CG1 82.713 2.481 6 11 ALA CB 76.104 2.283 7 14 LEU CD1 81.103 4.758 8 14 LEU CD2 63.573 1.907 9 16 THR CG2 75.415 2.671 10 20 LEU CD1 105.086 9.741 11 20 LEU CD2 91.324 2.740 12 25 ILE CG2 77.340 2.320 13 25 ILE CD1 76.982 2.309 14 26 THR CG2 65.402 3.794 15 30 ALA CB 90.090 2.703 16 32 ALA CB 80.000 2.400 17 33 LEU CD1 71.685 2.151 18 33 LEU CD2 60.643 1.819 19 36 VAL CG1 72.622 2.179 20 37 ALA CB 88.810 2.664 21 42 LEU CD1 93.371 5.096 22 42 LEU CD2 69.930 2.098 23 43 ALA CB 89.847 2.695 24 45 VAL CG1 70.721 2.122 25 45 VAL CG2 75.700 2.271 26 46 ALA CB 93.023 2.791 27 51 ILE CG2 83.195 2.496 28 51 ILE CD1 29.682 0.890 29 55 ILE CG2 75.131 2.254 30 55 ILE CD1 25.967 0.779 31 63 LEU CD1 83.542 2.515 32 63 LEU CD2 67.889 2.120 33 70 THR CG2 12.922 3.196 34 74 ALA CB 80.841 2.425 35 76 ILE CG2 79.051 2.372 36 76 ILE CD1 69.541 2.086 37 79 THR CG2 54.705 2.026 38 88 ILE CD1 53.821 1.615 39 89 LEU CD1 57.274 1.718 40 89 LEU CD2 72.833 2.185 41 95 LEU CD1 37.286 1.119 42 95 LEU CD2 47.125 1.414 43 96 ILE CG2 79.365 2.381 44 96 ILE CD1 39.793 1.194 45 99 THR CG2 22.341 6.708 46 105 THR CG2 61.652 2.696 47 107 THR CG2 52.882 4.765 48 109 ILE CG2 58.824 1.765 ; loop_ _Other_data_experiment.Experiment_ID _Other_data_experiment.Experiment_name _Other_data_experiment.Sample_ID _Other_data_experiment.Sample_label _Other_data_experiment.Sample_state _Other_data_experiment.Entry_ID _Other_data_experiment.Other_data_type_list_ID 6 '13C HSQC-RQ(D+z+Dz+)' 1 $sample_1 isotropic 7139 12 stop_ loop_ _Other_data_software.Software_ID _Other_data_software.Software_label _Other_data_software.Method_ID _Other_data_software.Method_label _Other_data_software.Entry_ID _Other_data_software.Other_data_type_list_ID 1 $NMRPipe . . 7139 12 stop_ save_ ###################### # Order parameters # ###################### save_S2_free _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_free _Order_parameter_list.Entry_ID 7139 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $conditions_1 _Order_parameter_list.Tau_e_val_units . _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details 'Methyl axial order parameters of sub-nanosecond motions for free barnase' _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID 5 '13C HSQC-RQ(3Dz2-2)' 1 $sample_1 isotropic 7139 1 6 '13C HSQC-RQ(D+z+Dz+)' 1 $sample_1 isotropic 7139 1 7 '13C HSQC-RQ(Dz)' 1 $sample_1 isotropic 7139 1 8 '13C HSQC-RQ(D+)' 1 $sample_1 isotropic 7139 1 stop_ loop_ _Order_parameter_software.Software_ID _Order_parameter_software.Software_label _Order_parameter_software.Method_ID _Order_parameter_software.Method_label _Order_parameter_software.Entry_ID _Order_parameter_software.Order_parameter_list_ID 3 $DASHA . . 7139 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 1 1 ALA CB C 13 0.153 0.009 0.0240 0.0005 . . . . . . . . . . . . . . . . . . . . . 7139 1 2 . 1 1 3 3 VAL CG1 C 13 0.522 0.018 0.0460 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 3 . 1 1 6 6 THR CG2 C 13 0.927 0.036 0.0300 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 4 . 1 1 10 10 VAL CG1 C 13 0.882 0.018 0.0490 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 5 . 1 1 11 11 ALA CB C 13 0.900 0.022 0.0340 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 6 . 1 1 14 14 LEU CD1 C 13 0.792 0.108 0.0860 0.0050 . . . . . . . . . . . . . . . . . . . . . 7139 1 7 . 1 1 14 14 LEU CD2 C 13 0.801 0.031 0.0130 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 8 . 1 1 16 16 THR CG2 C 13 0.900 0.040 0.0520 0.0025 . . . . . . . . . . . . . . . . . . . . . 7139 1 9 . 1 1 20 20 LEU CD1 C 13 1.188 0.103 0.0700 0.0060 . . . . . . . . . . . . . . . . . . . . . 7139 1 10 . 1 1 20 20 LEU CD2 C 13 0.774 0.108 0.1070 0.0040 . . . . . . . . . . . . . . . . . . . . . 7139 1 11 . 1 1 25 25 ILE CG2 C 13 0.819 0.027 0.0450 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 12 . 1 1 25 25 ILE CD1 C 13 0.774 0.013 0.0250 0.0005 . . . . . . . . . . . . . . . . . . . . . 7139 1 13 . 1 1 30 30 ALA CB C 13 0.918 0.040 0.0660 0.0025 . . . . . . . . . . . . . . . . . . . . . 7139 1 14 . 1 1 32 32 ALA CB C 13 0.900 0.018 0.0250 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 15 . 1 1 33 33 LEU CD2 C 13 0.720 0.023 0.0290 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 16 . 1 1 36 36 VAL CG1 C 13 0.801 0.009 0.0340 0.0005 . . . . . . . . . . . . . . . . . . . . . 7139 1 17 . 1 1 37 37 ALA CB C 13 0.891 0.031 0.0490 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 18 . 1 1 42 42 LEU CD1 C 13 1.008 0.099 0.0480 0.0045 . . . . . . . . . . . . . . . . . . . . . 7139 1 19 . 1 1 42 42 LEU CD2 C 13 0.810 0.027 0.0490 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 20 . 1 1 43 43 ALA CB C 13 0.972 0.041 0.0680 0.0025 . . . . . . . . . . . . . . . . . . . . . 7139 1 21 . 1 1 45 45 VAL CG1 C 13 0.810 0.009 0.0160 0.0005 . . . . . . . . . . . . . . . . . . . . . 7139 1 22 . 1 1 45 45 VAL CG2 C 13 0.855 0.018 0.0300 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 23 . 1 1 46 46 ALA CB C 13 0.909 0.031 0.0560 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 24 . 1 1 51 51 ILE CG2 C 13 0.855 0.032 0.0550 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 25 . 1 1 51 51 ILE CD1 C 13 0.369 0.013 0.0240 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 26 . 1 1 55 55 ILE CD1 C 13 0.378 0.013 0.0230 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 27 . 1 1 63 63 LEU CD2 C 13 0.675 0.027 0.0480 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 28 . 1 1 74 74 ALA CB C 13 0.927 0.013 0.0210 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 29 . 1 1 76 76 ILE CG2 C 13 0.891 0.023 0.0330 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 30 . 1 1 76 76 ILE CD1 C 13 0.819 0.018 0.0050 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 31 . 1 1 79 79 THR CG2 C 13 0.810 0.027 0.0500 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 32 . 1 1 88 88 ILE CD1 C 13 0.675 0.014 0.0130 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 33 . 1 1 89 89 LEU CD1 C 13 0.648 0.018 0.0350 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 34 . 1 1 89 89 LEU CD2 C 13 0.666 0.058 0.0970 0.0030 . . . . . . . . . . . . . . . . . . . . . 7139 1 35 . 1 1 95 95 LEU CD1 C 13 0.369 0.014 0.0360 0.0005 . . . . . . . . . . . . . . . . . . . . . 7139 1 36 . 1 1 95 95 LEU CD2 C 13 0.369 0.018 0.0810 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 37 . 1 1 96 96 ILE CG2 C 13 0.855 0.018 0.0210 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 38 . 1 1 96 96 ILE CD1 C 13 0.576 0.023 0.0250 0.0015 . . . . . . . . . . . . . . . . . . . . . 7139 1 39 . 1 1 105 105 THR CG2 C 13 0.828 0.036 0.0550 0.0025 . . . . . . . . . . . . . . . . . . . . . 7139 1 40 . 1 1 107 107 THR CG2 C 13 0.855 0.023 0.0560 0.0020 . . . . . . . . . . . . . . . . . . . . . 7139 1 41 . 1 1 109 109 ILE CG2 C 13 0.756 0.018 0.0340 0.0010 . . . . . . . . . . . . . . . . . . . . . 7139 1 stop_ save_