data_7126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7126 _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. . 7126 2 Dmitry Korzhnev . M. . 7126 3 Svetlana Nolde . B. . 7126 4 Lewis Kay . E. . 7126 5 Alexander Arseniev . S. . 7126 6 Martin Billiter . . . 7126 7 Vladislav Orekhov . Yu . 7126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7126 order_parameters 1 7126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 7126 '15N chemical shifts' 102 7126 '1H chemical shifts' 266 7126 'order parameters' 38 7126 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' 7126 1 . . 2007-03-06 2006-05-22 original author 'original release' 7126 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' 7126 BMRB 6227 'chemical shifts of free barstar' 7126 BMRB 7139 'relaxation data of free barnase' 7126 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7126 _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. . 7126 1 2 Dmitry Korzhnev . M. . 7126 1 3 Svetlana Nolde . B. . 7126 1 4 Lewis Kay . E. . 7126 1 5 Alexander Arseniev . S. . 7126 1 6 Martin Billiter . . . 7126 1 7 Vladislav Orekhov . Yu . 7126 1 stop_ save_ save_nmrPipe_ref _Citation.Sf_category citations _Citation.Sf_framecode nmrPipe_ref _Citation.Entry_ID 7126 _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 . . . 7126 2 2 S. Grzesiek . . . 7126 2 3 G. Vuister . W. . 7126 2 4 G. Zhu . . . 7126 2 5 J. Pfeifer . . . 7126 2 6 A. Bax . . . 7126 2 stop_ save_ save_Dasha_ref _Citation.Sf_category citations _Citation.Sf_framecode Dasha_ref _Citation.Entry_ID 7126 _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. Res.' _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 . 7126 3 2 D. Nolde . E. . 7126 3 3 A. Golovanov . P. . 7126 3 4 D. Korzhnev . M. . 7126 3 5 A. Arseniev . S. . 7126 3 stop_ save_ save_Cara_ref _Citation.Sf_category citations _Citation.Sf_framecode Cara_ref _Citation.Entry_ID 7126 _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 . . . 7126 4 stop_ save_ save_H2exp_ref _Citation.Sf_category citations _Citation.Sf_framecode H2exp_ref _Citation.Entry_ID 7126 _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. . 7126 5 2 N. Muhandiram . R. . 7126 5 3 N. Skrynnikov . R. . 7126 5 4 L. Kay . E. . 7126 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7126 _Assembly.ID 1 _Assembly.Name 'barnase-barstar complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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-inhibitor complex' 7126 1 'protein-protein complex' 7126 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 . . . 7126 1 2 barstar 2 $barstar . . no native no no . . . 7126 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 2 'Fast exchange' 7126 1 2 2 2 'Fast exchange' 7126 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'ribonuclease-inhibitor complex' 7126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_barnase _Entity.Sf_category entity _Entity.Sf_framecode barnase _Entity.Entry_ID 7126 _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 5293 . Barstar . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 7126 1 2 no BMRB 6227 . Barstar . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 3 no PDB 1A19 . "Barstar (Free), C82a Mutant" . . . . . 100.00 90 98.88 98.88 2.79e-56 . . . . 7126 1 4 no PDB 1AB7 . "Nmr 15n Relaxation And Structural Studies Reveal Conformational Exchange In Barstar C4082A, 30 STRUCTURES" . . . . . 100.00 89 97.75 97.75 2.58e-55 . . . . 7126 1 5 no PDB 1AY7 . "Ribonuclease Sa Complex With Barstar" . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 7126 1 6 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 97.75 97.75 2.03e-55 . . . . 7126 1 7 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 98.88 1.47e-56 . . . . 7126 1 8 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 98.88 3.18e-56 . . . . 7126 1 9 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 100.00 8.60e-57 . . . . 7126 1 10 no PDB 1BGS . "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" . . . . . 100.00 89 97.75 97.75 2.58e-55 . . . . 7126 1 11 no PDB 1BRS . "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" . . . . . 100.00 89 97.75 97.75 2.58e-55 . . . . 7126 1 12 no PDB 1BTA . "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 7126 1 13 no PDB 1BTB . "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 7126 1 14 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 89 97.75 97.75 2.58e-55 . . . . 7126 1 15 no PDB 3DA7 . "A Conformationally Strained, Circular Permutant Of Barnase" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 16 no EMBL CAA33551 . "unnamed protein product [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 17 no EMBL CBI41926 . "RBAM_008490 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 18 no EMBL CCG48789 . "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" . . . . . 100.00 90 97.75 98.88 3.01e-56 . . . . 7126 1 19 no EMBL CCP20814 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5036]" . . . . . 98.88 96 98.86 100.00 3.37e-56 . . . . 7126 1 20 no EMBL CDG25099 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" . . . . . 98.88 96 98.86 100.00 2.77e-56 . . . . 7126 1 21 no GB AAM10782 . "barstar [yeast mitochondrial synthetic construct]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 22 no GB AAO92245 . "barnase inhibitor [Cloning vector pHR28A10]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 23 no GB AAP41138 . "barstar [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 24 no GB AAP41140 . "barnase inhibitor [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 25 no GB ABS73233 . "putative RNAse inhibitor [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" . . . . . 100.00 90 97.75 98.88 3.01e-56 . . . . 7126 1 26 no REF WP_007408543 . "MULTISPECIES: barnase inhibitor [Bacillus]" . . . . . 100.00 90 97.75 98.88 3.01e-56 . . . . 7126 1 27 no REF WP_007610138 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 98.88 96 98.86 100.00 2.77e-56 . . . . 7126 1 28 no REF WP_013351425 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 29 no REF WP_014720882 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 98.88 96 98.86 100.00 3.37e-56 . . . . 7126 1 30 no REF WP_015239422 . "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 86.52 77 98.70 100.00 7.99e-48 . . . . 7126 1 31 no SP P11540 . "RecName: Full=Barstar; AltName: Full=Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 7126 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'endoribonuclease activity' 7126 1 'RNA binding' 7126 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID barnase . 7126 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 . 7126 1 2 . GLN . 7126 1 3 . VAL . 7126 1 4 . ILE . 7126 1 5 . ASN . 7126 1 6 . THR . 7126 1 7 . PHE . 7126 1 8 . ASP . 7126 1 9 . GLY . 7126 1 10 . VAL . 7126 1 11 . ALA . 7126 1 12 . ASP . 7126 1 13 . TYR . 7126 1 14 . LEU . 7126 1 15 . GLN . 7126 1 16 . THR . 7126 1 17 . TYR . 7126 1 18 . HIS . 7126 1 19 . LYS . 7126 1 20 . LEU . 7126 1 21 . PRO . 7126 1 22 . ASP . 7126 1 23 . ASN . 7126 1 24 . TYR . 7126 1 25 . ILE . 7126 1 26 . THR . 7126 1 27 . LYS . 7126 1 28 . SER . 7126 1 29 . GLU . 7126 1 30 . ALA . 7126 1 31 . GLN . 7126 1 32 . ALA . 7126 1 33 . LEU . 7126 1 34 . GLY . 7126 1 35 . TRP . 7126 1 36 . VAL . 7126 1 37 . ALA . 7126 1 38 . SER . 7126 1 39 . LYS . 7126 1 40 . GLY . 7126 1 41 . ASN . 7126 1 42 . LEU . 7126 1 43 . ALA . 7126 1 44 . ASP . 7126 1 45 . VAL . 7126 1 46 . ALA . 7126 1 47 . PRO . 7126 1 48 . GLY . 7126 1 49 . LYS . 7126 1 50 . SER . 7126 1 51 . ILE . 7126 1 52 . GLY . 7126 1 53 . GLY . 7126 1 54 . ASP . 7126 1 55 . ILE . 7126 1 56 . PHE . 7126 1 57 . SER . 7126 1 58 . ASN . 7126 1 59 . ARG . 7126 1 60 . GLU . 7126 1 61 . GLY . 7126 1 62 . LYS . 7126 1 63 . LEU . 7126 1 64 . PRO . 7126 1 65 . GLY . 7126 1 66 . LYS . 7126 1 67 . SER . 7126 1 68 . GLY . 7126 1 69 . ARG . 7126 1 70 . THR . 7126 1 71 . TRP . 7126 1 72 . ARG . 7126 1 73 . GLU . 7126 1 74 . ALA . 7126 1 75 . ASP . 7126 1 76 . ILE . 7126 1 77 . ASN . 7126 1 78 . TYR . 7126 1 79 . THR . 7126 1 80 . SER . 7126 1 81 . GLY . 7126 1 82 . PHE . 7126 1 83 . ARG . 7126 1 84 . ASN . 7126 1 85 . SER . 7126 1 86 . ASP . 7126 1 87 . ARG . 7126 1 88 . ILE . 7126 1 89 . LEU . 7126 1 90 . TYR . 7126 1 91 . SER . 7126 1 92 . SER . 7126 1 93 . ASP . 7126 1 94 . TRP . 7126 1 95 . LEU . 7126 1 96 . ILE . 7126 1 97 . TYR . 7126 1 98 . LYS . 7126 1 99 . THR . 7126 1 100 . THR . 7126 1 101 . ASP . 7126 1 102 . HIS . 7126 1 103 . TYR . 7126 1 104 . GLN . 7126 1 105 . THR . 7126 1 106 . PHE . 7126 1 107 . THR . 7126 1 108 . LYS . 7126 1 109 . ILE . 7126 1 110 . ARG . 7126 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 7126 1 . GLN 2 2 7126 1 . VAL 3 3 7126 1 . ILE 4 4 7126 1 . ASN 5 5 7126 1 . THR 6 6 7126 1 . PHE 7 7 7126 1 . ASP 8 8 7126 1 . GLY 9 9 7126 1 . VAL 10 10 7126 1 . ALA 11 11 7126 1 . ASP 12 12 7126 1 . TYR 13 13 7126 1 . LEU 14 14 7126 1 . GLN 15 15 7126 1 . THR 16 16 7126 1 . TYR 17 17 7126 1 . HIS 18 18 7126 1 . LYS 19 19 7126 1 . LEU 20 20 7126 1 . PRO 21 21 7126 1 . ASP 22 22 7126 1 . ASN 23 23 7126 1 . TYR 24 24 7126 1 . ILE 25 25 7126 1 . THR 26 26 7126 1 . LYS 27 27 7126 1 . SER 28 28 7126 1 . GLU 29 29 7126 1 . ALA 30 30 7126 1 . GLN 31 31 7126 1 . ALA 32 32 7126 1 . LEU 33 33 7126 1 . GLY 34 34 7126 1 . TRP 35 35 7126 1 . VAL 36 36 7126 1 . ALA 37 37 7126 1 . SER 38 38 7126 1 . LYS 39 39 7126 1 . GLY 40 40 7126 1 . ASN 41 41 7126 1 . LEU 42 42 7126 1 . ALA 43 43 7126 1 . ASP 44 44 7126 1 . VAL 45 45 7126 1 . ALA 46 46 7126 1 . PRO 47 47 7126 1 . GLY 48 48 7126 1 . LYS 49 49 7126 1 . SER 50 50 7126 1 . ILE 51 51 7126 1 . GLY 52 52 7126 1 . GLY 53 53 7126 1 . ASP 54 54 7126 1 . ILE 55 55 7126 1 . PHE 56 56 7126 1 . SER 57 57 7126 1 . ASN 58 58 7126 1 . ARG 59 59 7126 1 . GLU 60 60 7126 1 . GLY 61 61 7126 1 . LYS 62 62 7126 1 . LEU 63 63 7126 1 . PRO 64 64 7126 1 . GLY 65 65 7126 1 . LYS 66 66 7126 1 . SER 67 67 7126 1 . GLY 68 68 7126 1 . ARG 69 69 7126 1 . THR 70 70 7126 1 . TRP 71 71 7126 1 . ARG 72 72 7126 1 . GLU 73 73 7126 1 . ALA 74 74 7126 1 . ASP 75 75 7126 1 . ILE 76 76 7126 1 . ASN 77 77 7126 1 . TYR 78 78 7126 1 . THR 79 79 7126 1 . SER 80 80 7126 1 . GLY 81 81 7126 1 . PHE 82 82 7126 1 . ARG 83 83 7126 1 . ASN 84 84 7126 1 . SER 85 85 7126 1 . ASP 86 86 7126 1 . ARG 87 87 7126 1 . ILE 88 88 7126 1 . LEU 89 89 7126 1 . TYR 90 90 7126 1 . SER 91 91 7126 1 . SER 92 92 7126 1 . ASP 93 93 7126 1 . TRP 94 94 7126 1 . LEU 95 95 7126 1 . ILE 96 96 7126 1 . TYR 97 97 7126 1 . LYS 98 98 7126 1 . THR 99 99 7126 1 . THR 100 100 7126 1 . ASP 101 101 7126 1 . HIS 102 102 7126 1 . TYR 103 103 7126 1 . GLN 104 104 7126 1 . THR 105 105 7126 1 . PHE 106 106 7126 1 . THR 107 107 7126 1 . LYS 108 108 7126 1 . ILE 109 109 7126 1 . ARG 110 110 7126 1 stop_ save_ save_barstar _Entity.Sf_category entity _Entity.Sf_framecode barstar _Entity.Entry_ID 7126 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name barstar _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 ; KKAVINGEQIRSISDLHQTL KKELALPEYYGENLDALWDC LTGWVEYPLVLEWRQFEQSK QLTENGAESVLQVFREAKAE GCDITIILS ; _Entity.Polymer_seq_one_letter_code ; KKAVINGEQIRSISDLHQTL KKELALPEYYGENLDALWDC LTGWVEYPLVLEWRQFEQSK QLTENGAESVLQVFREAKAE GCDITIILS ; _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10223.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'ribonuclease inhibitor activity' 7126 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID barstar . 7126 2 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 1 LYS . 7126 2 2 2 LYS . 7126 2 3 3 ALA . 7126 2 4 4 VAL . 7126 2 5 5 ILE . 7126 2 6 6 ASN . 7126 2 7 7 GLY . 7126 2 8 8 GLU . 7126 2 9 9 GLN . 7126 2 10 10 ILE . 7126 2 11 11 ARG . 7126 2 12 12 SER . 7126 2 13 13 ILE . 7126 2 14 14 SER . 7126 2 15 15 ASP . 7126 2 16 16 LEU . 7126 2 17 17 HIS . 7126 2 18 18 GLN . 7126 2 19 19 THR . 7126 2 20 20 LEU . 7126 2 21 21 LYS . 7126 2 22 22 LYS . 7126 2 23 23 GLU . 7126 2 24 24 LEU . 7126 2 25 25 ALA . 7126 2 26 26 LEU . 7126 2 27 27 PRO . 7126 2 28 28 GLU . 7126 2 29 29 TYR . 7126 2 30 30 TYR . 7126 2 31 31 GLY . 7126 2 32 32 GLU . 7126 2 33 33 ASN . 7126 2 34 34 LEU . 7126 2 35 35 ASP . 7126 2 36 36 ALA . 7126 2 37 37 LEU . 7126 2 38 38 TRP . 7126 2 39 39 ASP . 7126 2 40 40 CYS . 7126 2 41 41 LEU . 7126 2 42 42 THR . 7126 2 43 43 GLY . 7126 2 44 44 TRP . 7126 2 45 45 VAL . 7126 2 46 46 GLU . 7126 2 47 47 TYR . 7126 2 48 48 PRO . 7126 2 49 49 LEU . 7126 2 50 50 VAL . 7126 2 51 51 LEU . 7126 2 52 52 GLU . 7126 2 53 53 TRP . 7126 2 54 54 ARG . 7126 2 55 55 GLN . 7126 2 56 56 PHE . 7126 2 57 57 GLU . 7126 2 58 58 GLN . 7126 2 59 59 SER . 7126 2 60 60 LYS . 7126 2 61 61 GLN . 7126 2 62 62 LEU . 7126 2 63 63 THR . 7126 2 64 64 GLU . 7126 2 65 65 ASN . 7126 2 66 66 GLY . 7126 2 67 67 ALA . 7126 2 68 68 GLU . 7126 2 69 69 SER . 7126 2 70 70 VAL . 7126 2 71 71 LEU . 7126 2 72 72 GLN . 7126 2 73 73 VAL . 7126 2 74 74 PHE . 7126 2 75 75 ARG . 7126 2 76 76 GLU . 7126 2 77 77 ALA . 7126 2 78 78 LYS . 7126 2 79 79 ALA . 7126 2 80 80 GLU . 7126 2 81 81 GLY . 7126 2 82 82 CYS . 7126 2 83 83 ASP . 7126 2 84 84 ILE . 7126 2 85 85 THR . 7126 2 86 86 ILE . 7126 2 87 87 ILE . 7126 2 88 88 LEU . 7126 2 89 89 SER . 7126 2 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 . LYS 1 1 7126 2 . LYS 2 2 7126 2 . ALA 3 3 7126 2 . VAL 4 4 7126 2 . ILE 5 5 7126 2 . ASN 6 6 7126 2 . GLY 7 7 7126 2 . GLU 8 8 7126 2 . GLN 9 9 7126 2 . ILE 10 10 7126 2 . ARG 11 11 7126 2 . SER 12 12 7126 2 . ILE 13 13 7126 2 . SER 14 14 7126 2 . ASP 15 15 7126 2 . LEU 16 16 7126 2 . HIS 17 17 7126 2 . GLN 18 18 7126 2 . THR 19 19 7126 2 . LEU 20 20 7126 2 . LYS 21 21 7126 2 . LYS 22 22 7126 2 . GLU 23 23 7126 2 . LEU 24 24 7126 2 . ALA 25 25 7126 2 . LEU 26 26 7126 2 . PRO 27 27 7126 2 . GLU 28 28 7126 2 . TYR 29 29 7126 2 . TYR 30 30 7126 2 . GLY 31 31 7126 2 . GLU 32 32 7126 2 . ASN 33 33 7126 2 . LEU 34 34 7126 2 . ASP 35 35 7126 2 . ALA 36 36 7126 2 . LEU 37 37 7126 2 . TRP 38 38 7126 2 . ASP 39 39 7126 2 . CYS 40 40 7126 2 . LEU 41 41 7126 2 . THR 42 42 7126 2 . GLY 43 43 7126 2 . TRP 44 44 7126 2 . VAL 45 45 7126 2 . GLU 46 46 7126 2 . TYR 47 47 7126 2 . PRO 48 48 7126 2 . LEU 49 49 7126 2 . VAL 50 50 7126 2 . LEU 51 51 7126 2 . GLU 52 52 7126 2 . TRP 53 53 7126 2 . ARG 54 54 7126 2 . GLN 55 55 7126 2 . PHE 56 56 7126 2 . GLU 57 57 7126 2 . GLN 58 58 7126 2 . SER 59 59 7126 2 . LYS 60 60 7126 2 . GLN 61 61 7126 2 . LEU 62 62 7126 2 . THR 63 63 7126 2 . GLU 64 64 7126 2 . ASN 65 65 7126 2 . GLY 66 66 7126 2 . ALA 67 67 7126 2 . GLU 68 68 7126 2 . SER 69 69 7126 2 . VAL 70 70 7126 2 . LEU 71 71 7126 2 . GLN 72 72 7126 2 . VAL 73 73 7126 2 . PHE 74 74 7126 2 . ARG 75 75 7126 2 . GLU 76 76 7126 2 . ALA 77 77 7126 2 . LYS 78 78 7126 2 . ALA 79 79 7126 2 . GLU 80 80 7126 2 . GLY 81 81 7126 2 . CYS 82 82 7126 2 . ASP 83 83 7126 2 . ILE 84 84 7126 2 . THR 85 85 7126 2 . ILE 86 86 7126 2 . ILE 87 87 7126 2 . LEU 88 88 7126 2 . SER 89 89 7126 2 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 7126 _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 . . . . . . . . . . . . . . . . . . . . . 7126 1 2 2 $barstar . 1390 . no . 'Bacillus amyloliquefaciens' . . Eubacteria 'Not applicable' Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 7126 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 7126 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7126 1 2 2 $barstar . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7126 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7126 _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 . . 1.17 . . mM . . . . 7126 1 2 barstar . . . 2 $barstar . . 1.17 . . mM . . . . 7126 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 7126 _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 7126 1 pH 6.7 0.5 pH 7126 1 temperature 303 0.2 K 7126 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 7126 _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 7126 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $nmrPipe_ref 7126 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 7126 _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 7126 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 4 $Cara_ref 7126 2 stop_ save_ save_DASHA _Software.Sf_category software _Software.Sf_framecode DASHA _Software.Entry_ID 7126 _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 7126 3 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $Dasha_ref 7126 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 7126 _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 7126 _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 7126 _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 7126 _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 . . . . . . . . . . . . . . . . 7126 1 2 CBCA(CO)NH no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7126 1 3 (H)CC(CO)TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7126 1 4 H(CC)(CO)NH-TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7126 1 5 '13C HSQC-RQ(3Dz2-2)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7126 1 6 '13C HSQC-RQ(D+z+Dz+)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7126 1 7 '13C HSQC-RQ(Dz)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7126 1 8 '13C HSQC-RQ(D+)' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 7126 1 9 '15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $500MHz_spectrometer . . . . . . . . . . . . . . . . 7126 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 7126 _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 . . . . . . . . . 7126 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 7126 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 7126 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7126 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 HNCACB 1 $sample_1 isotropic 7126 1 2 CBCA(CO)NH 1 $sample_1 isotropic 7126 1 3 (H)CC(CO)TOCSY 1 $sample_1 isotropic 7126 1 4 H(CC)(CO)NH-TOCSY 1 $sample_1 isotropic 7126 1 9 '15N HSQC' 1 $sample_1 isotropic 7126 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $CARA . . 7126 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HB1 H 1 1.52 0.02 . 1 . . . . 1 ALA QB . 7126 1 2 . 1 1 1 1 ALA HB2 H 1 1.52 0.02 . 1 . . . . 1 ALA QB . 7126 1 3 . 1 1 1 1 ALA HB3 H 1 1.52 0.02 . 1 . . . . 1 ALA QB . 7126 1 4 . 1 1 1 1 ALA CB C 13 18.68 0.20 . 1 . . . . 1 ALA CB . 7126 1 5 . 1 1 2 2 GLN CA C 13 56.38 0.20 . 1 . . . . 2 GLN CA . 7126 1 6 . 1 1 3 3 VAL H H 1 8.28 0.02 . 1 . . . . 3 VAL HN . 7126 1 7 . 1 1 3 3 VAL HG11 H 1 0.79 0.02 . 1 . . . . 3 VAL QG1 . 7126 1 8 . 1 1 3 3 VAL HG12 H 1 0.79 0.02 . 1 . . . . 3 VAL QG1 . 7126 1 9 . 1 1 3 3 VAL HG13 H 1 0.79 0.02 . 1 . . . . 3 VAL QG1 . 7126 1 10 . 1 1 3 3 VAL HG21 H 1 0.86 0.02 . 1 . . . . 3 VAL QG2 . 7126 1 11 . 1 1 3 3 VAL HG22 H 1 0.86 0.02 . 1 . . . . 3 VAL QG2 . 7126 1 12 . 1 1 3 3 VAL HG23 H 1 0.86 0.02 . 1 . . . . 3 VAL QG2 . 7126 1 13 . 1 1 3 3 VAL CA C 13 61.59 0.20 . 1 . . . . 3 VAL CA . 7126 1 14 . 1 1 3 3 VAL CB C 13 32.41 0.20 . 1 . . . . 3 VAL CB . 7126 1 15 . 1 1 3 3 VAL CG1 C 13 19.99 0.20 . 1 . . . . 3 VAL CG1 . 7126 1 16 . 1 1 3 3 VAL CG2 C 13 19.54 0.20 . 1 . . . . 3 VAL CG2 . 7126 1 17 . 1 1 3 3 VAL N N 15 126.93 0.20 . 1 . . . . 3 VAL N . 7126 1 18 . 1 1 4 4 ILE H H 1 7.80 0.02 . 1 . . . . 4 ILE HN . 7126 1 19 . 1 1 4 4 ILE HG21 H 1 0.83 0.02 . 1 . . . . 4 ILE QG2 . 7126 1 20 . 1 1 4 4 ILE HG22 H 1 0.83 0.02 . 1 . . . . 4 ILE QG2 . 7126 1 21 . 1 1 4 4 ILE HG23 H 1 0.83 0.02 . 1 . . . . 4 ILE QG2 . 7126 1 22 . 1 1 4 4 ILE HD11 H 1 0.86 0.02 . 1 . . . . 4 ILE QD1 . 7126 1 23 . 1 1 4 4 ILE HD12 H 1 0.86 0.02 . 1 . . . . 4 ILE QD1 . 7126 1 24 . 1 1 4 4 ILE HD13 H 1 0.86 0.02 . 1 . . . . 4 ILE QD1 . 7126 1 25 . 1 1 4 4 ILE CA C 13 59.95 0.20 . 1 . . . . 4 ILE CA . 7126 1 26 . 1 1 4 4 ILE CB C 13 36.84 0.20 . 1 . . . . 4 ILE CB . 7126 1 27 . 1 1 4 4 ILE CG2 C 13 16.15 0.20 . 1 . . . . 4 ILE CG2 . 7126 1 28 . 1 1 4 4 ILE CD1 C 13 12.68 0.20 . 1 . . . . 4 ILE CD1 . 7126 1 29 . 1 1 4 4 ILE N N 15 130.84 0.20 . 1 . . . . 4 ILE N . 7126 1 30 . 1 1 5 5 ASN H H 1 8.00 0.02 . 1 . . . . 5 ASN HN . 7126 1 31 . 1 1 5 5 ASN CA C 13 51.86 0.20 . 1 . . . . 5 ASN CA . 7126 1 32 . 1 1 5 5 ASN CB C 13 37.54 0.20 . 1 . . . . 5 ASN CB . 7126 1 33 . 1 1 5 5 ASN N N 15 128.04 0.20 . 1 . . . . 5 ASN N . 7126 1 34 . 1 1 6 6 THR H H 1 7.13 0.02 . 1 . . . . 6 THR HN . 7126 1 35 . 1 1 6 6 THR HG21 H 1 1.44 0.02 . 1 . . . . 6 THR QG2 . 7126 1 36 . 1 1 6 6 THR HG22 H 1 1.44 0.02 . 1 . . . . 6 THR QG2 . 7126 1 37 . 1 1 6 6 THR HG23 H 1 1.44 0.02 . 1 . . . . 6 THR QG2 . 7126 1 38 . 1 1 6 6 THR CA C 13 58.09 0.20 . 1 . . . . 6 THR CA . 7126 1 39 . 1 1 6 6 THR CB C 13 71.16 0.20 . 1 . . . . 6 THR CB . 7126 1 40 . 1 1 6 6 THR CG2 C 13 21.16 0.20 . 1 . . . . 6 THR CG2 . 7126 1 41 . 1 1 6 6 THR N N 15 111.72 0.20 . 1 . . . . 6 THR N . 7126 1 42 . 1 1 7 7 PHE H H 1 8.89 0.02 . 1 . . . . 7 PHE HN . 7126 1 43 . 1 1 7 7 PHE CA C 13 63.46 0.20 . 1 . . . . 7 PHE CA . 7126 1 44 . 1 1 7 7 PHE CB C 13 38.40 0.20 . 1 . . . . 7 PHE CB . 7126 1 45 . 1 1 7 7 PHE N N 15 124.32 0.20 . 1 . . . . 7 PHE N . 7126 1 46 . 1 1 8 8 ASP H H 1 8.62 0.02 . 1 . . . . 8 ASP HN . 7126 1 47 . 1 1 8 8 ASP CA C 13 56.61 0.20 . 1 . . . . 8 ASP CA . 7126 1 48 . 1 1 8 8 ASP CB C 13 40.19 0.20 . 1 . . . . 8 ASP CB . 7126 1 49 . 1 1 8 8 ASP N N 15 117.90 0.20 . 1 . . . . 8 ASP N . 7126 1 50 . 1 1 9 9 GLY H H 1 7.86 0.02 . 1 . . . . 9 GLY HN . 7126 1 51 . 1 1 9 9 GLY CA C 13 46.10 0.20 . 1 . . . . 9 GLY CA . 7126 1 52 . 1 1 9 9 GLY N N 15 110.56 0.20 . 1 . . . . 9 GLY N . 7126 1 53 . 1 1 10 10 VAL H H 1 8.94 0.02 . 1 . . . . 10 VAL HN . 7126 1 54 . 1 1 10 10 VAL HG11 H 1 0.77 0.02 . 1 . . . . 10 VAL QG1 . 7126 1 55 . 1 1 10 10 VAL HG12 H 1 0.77 0.02 . 1 . . . . 10 VAL QG1 . 7126 1 56 . 1 1 10 10 VAL HG13 H 1 0.77 0.02 . 1 . . . . 10 VAL QG1 . 7126 1 57 . 1 1 10 10 VAL HG21 H 1 1.19 0.02 . 1 . . . . 10 VAL QG2 . 7126 1 58 . 1 1 10 10 VAL HG22 H 1 1.19 0.02 . 1 . . . . 10 VAL QG2 . 7126 1 59 . 1 1 10 10 VAL HG23 H 1 1.19 0.02 . 1 . . . . 10 VAL QG2 . 7126 1 60 . 1 1 10 10 VAL CA C 13 66.65 0.20 . 1 . . . . 10 VAL CA . 7126 1 61 . 1 1 10 10 VAL CB C 13 30.15 0.20 . 1 . . . . 10 VAL CB . 7126 1 62 . 1 1 10 10 VAL CG1 C 13 21.39 0.20 . 1 . . . . 10 VAL CG1 . 7126 1 63 . 1 1 10 10 VAL CG2 C 13 24.09 0.20 . 1 . . . . 10 VAL CG2 . 7126 1 64 . 1 1 10 10 VAL N N 15 127.27 0.20 . 1 . . . . 10 VAL N . 7126 1 65 . 1 1 11 11 ALA H H 1 8.30 0.02 . 1 . . . . 11 ALA HN . 7126 1 66 . 1 1 11 11 ALA HB1 H 1 1.58 0.02 . 1 . . . . 11 ALA QB . 7126 1 67 . 1 1 11 11 ALA HB2 H 1 1.58 0.02 . 1 . . . . 11 ALA QB . 7126 1 68 . 1 1 11 11 ALA HB3 H 1 1.58 0.02 . 1 . . . . 11 ALA QB . 7126 1 69 . 1 1 11 11 ALA CA C 13 55.24 0.20 . 1 . . . . 11 ALA CA . 7126 1 70 . 1 1 11 11 ALA CB C 13 17.31 0.20 . 1 . . . . 11 ALA CB . 7126 1 71 . 1 1 11 11 ALA N N 15 125.72 0.20 . 1 . . . . 11 ALA N . 7126 1 72 . 1 1 12 12 ASP H H 1 8.10 0.02 . 1 . . . . 12 ASP HN . 7126 1 73 . 1 1 12 12 ASP CA C 13 56.38 0.20 . 1 . . . . 12 ASP CA . 7126 1 74 . 1 1 12 12 ASP CB C 13 39.41 0.20 . 1 . . . . 12 ASP CB . 7126 1 75 . 1 1 12 12 ASP N N 15 119.97 0.20 . 1 . . . . 12 ASP N . 7126 1 76 . 1 1 13 13 TYR H H 1 7.99 0.02 . 1 . . . . 13 TYR HN . 7126 1 77 . 1 1 13 13 TYR CA C 13 61.67 0.20 . 1 . . . . 13 TYR CA . 7126 1 78 . 1 1 13 13 TYR CB C 13 38.79 0.20 . 1 . . . . 13 TYR CB . 7126 1 79 . 1 1 13 13 TYR N N 15 128.47 0.20 . 1 . . . . 13 TYR N . 7126 1 80 . 1 1 14 14 LEU H H 1 9.13 0.02 . 1 . . . . 14 LEU HN . 7126 1 81 . 1 1 14 14 LEU HD11 H 1 0.47 0.02 . 1 . . . . 14 LEU QD1 . 7126 1 82 . 1 1 14 14 LEU HD12 H 1 0.47 0.02 . 1 . . . . 14 LEU QD1 . 7126 1 83 . 1 1 14 14 LEU HD13 H 1 0.47 0.02 . 1 . . . . 14 LEU QD1 . 7126 1 84 . 1 1 14 14 LEU HD21 H 1 0.18 0.02 . 1 . . . . 14 LEU QD2 . 7126 1 85 . 1 1 14 14 LEU HD22 H 1 0.18 0.02 . 1 . . . . 14 LEU QD2 . 7126 1 86 . 1 1 14 14 LEU HD23 H 1 0.18 0.02 . 1 . . . . 14 LEU QD2 . 7126 1 87 . 1 1 14 14 LEU CA C 13 57.54 0.20 . 1 . . . . 14 LEU CA . 7126 1 88 . 1 1 14 14 LEU CB C 13 42.13 0.20 . 1 . . . . 14 LEU CB . 7126 1 89 . 1 1 14 14 LEU CD1 C 13 25.55 0.20 . 1 . . . . 14 LEU CD1 . 7126 1 90 . 1 1 14 14 LEU CD2 C 13 20.42 0.20 . 1 . . . . 14 LEU CD2 . 7126 1 91 . 1 1 14 14 LEU N N 15 124.08 0.20 . 1 . . . . 14 LEU N . 7126 1 92 . 1 1 15 15 GLN H H 1 8.00 0.02 . 1 . . . . 15 GLN HN . 7126 1 93 . 1 1 15 15 GLN CA C 13 58.40 0.20 . 1 . . . . 15 GLN CA . 7126 1 94 . 1 1 15 15 GLN CB C 13 28.52 0.20 . 1 . . . . 15 GLN CB . 7126 1 95 . 1 1 15 15 GLN N N 15 119.30 0.20 . 1 . . . . 15 GLN N . 7126 1 96 . 1 1 16 16 THR H H 1 7.56 0.02 . 1 . . . . 16 THR HN . 7126 1 97 . 1 1 16 16 THR HG21 H 1 0.16 0.02 . 1 . . . . 16 THR QG2 . 7126 1 98 . 1 1 16 16 THR HG22 H 1 0.16 0.02 . 1 . . . . 16 THR QG2 . 7126 1 99 . 1 1 16 16 THR HG23 H 1 0.16 0.02 . 1 . . . . 16 THR QG2 . 7126 1 100 . 1 1 16 16 THR CA C 13 64.62 0.20 . 1 . . . . 16 THR CA . 7126 1 101 . 1 1 16 16 THR CB C 13 68.52 0.20 . 1 . . . . 16 THR CB . 7126 1 102 . 1 1 16 16 THR CG2 C 13 18.97 0.20 . 1 . . . . 16 THR CG2 . 7126 1 103 . 1 1 16 16 THR N N 15 117.70 0.20 . 1 . . . . 16 THR N . 7126 1 104 . 1 1 17 17 TYR H H 1 8.42 0.02 . 1 . . . . 17 TYR HN . 7126 1 105 . 1 1 17 17 TYR CA C 13 57.78 0.20 . 1 . . . . 17 TYR CA . 7126 1 106 . 1 1 17 17 TYR CB C 13 37.85 0.20 . 1 . . . . 17 TYR CB . 7126 1 107 . 1 1 17 17 TYR N N 15 120.59 0.20 . 1 . . . . 17 TYR N . 7126 1 108 . 1 1 18 18 HIS H H 1 8.00 0.02 . 1 . . . . 18 HIS HN . 7126 1 109 . 1 1 18 18 HIS CA C 13 53.89 0.20 . 1 . . . . 18 HIS CA . 7126 1 110 . 1 1 18 18 HIS CB C 13 24.24 0.20 . 1 . . . . 18 HIS CB . 7126 1 111 . 1 1 18 18 HIS N N 15 118.94 0.20 . 1 . . . . 18 HIS N . 7126 1 112 . 1 1 19 19 LYS H H 1 7.40 0.02 . 1 . . . . 19 LYS HN . 7126 1 113 . 1 1 19 19 LYS CA C 13 53.65 0.20 . 1 . . . . 19 LYS CA . 7126 1 114 . 1 1 19 19 LYS CB C 13 32.80 0.20 . 1 . . . . 19 LYS CB . 7126 1 115 . 1 1 19 19 LYS N N 15 114.81 0.20 . 1 . . . . 19 LYS N . 7126 1 116 . 1 1 20 20 LEU H H 1 8.39 0.02 . 1 . . . . 20 LEU HN . 7126 1 117 . 1 1 20 20 LEU HD11 H 1 0.65 0.02 . 1 . . . . 20 LEU QD1 . 7126 1 118 . 1 1 20 20 LEU HD12 H 1 0.65 0.02 . 1 . . . . 20 LEU QD1 . 7126 1 119 . 1 1 20 20 LEU HD13 H 1 0.65 0.02 . 1 . . . . 20 LEU QD1 . 7126 1 120 . 1 1 20 20 LEU HD21 H 1 0.14 0.02 . 1 . . . . 20 LEU QD2 . 7126 1 121 . 1 1 20 20 LEU HD22 H 1 0.14 0.02 . 1 . . . . 20 LEU QD2 . 7126 1 122 . 1 1 20 20 LEU HD23 H 1 0.14 0.02 . 1 . . . . 20 LEU QD2 . 7126 1 123 . 1 1 20 20 LEU CA C 13 52.64 0.20 . 1 . . . . 20 LEU CA . 7126 1 124 . 1 1 20 20 LEU CB C 13 40.19 0.20 . 1 . . . . 20 LEU CB . 7126 1 125 . 1 1 20 20 LEU CD1 C 13 25.13 0.20 . 1 . . . . 20 LEU CD1 . 7126 1 126 . 1 1 20 20 LEU CD2 C 13 21.45 0.20 . 1 . . . . 20 LEU CD2 . 7126 1 127 . 1 1 20 20 LEU N N 15 121.98 0.20 . 1 . . . . 20 LEU N . 7126 1 128 . 1 1 21 21 PRO CA C 13 62.06 0.20 . 1 . . . . 21 PRO CA . 7126 1 129 . 1 1 21 21 PRO CB C 13 30.77 0.20 . 1 . . . . 21 PRO CB . 7126 1 130 . 1 1 22 22 ASP H H 1 8.51 0.02 . 1 . . . . 22 ASP HN . 7126 1 131 . 1 1 22 22 ASP CA C 13 55.52 0.20 . 1 . . . . 22 ASP CA . 7126 1 132 . 1 1 22 22 ASP CB C 13 39.41 0.20 . 1 . . . . 22 ASP CB . 7126 1 133 . 1 1 22 22 ASP N N 15 122.52 0.20 . 1 . . . . 22 ASP N . 7126 1 134 . 1 1 23 23 ASN H H 1 8.29 0.02 . 1 . . . . 23 ASN HN . 7126 1 135 . 1 1 23 23 ASN CA C 13 52.87 0.20 . 1 . . . . 23 ASN CA . 7126 1 136 . 1 1 23 23 ASN CB C 13 35.75 0.20 . 1 . . . . 23 ASN CB . 7126 1 137 . 1 1 23 23 ASN N N 15 116.16 0.20 . 1 . . . . 23 ASN N . 7126 1 138 . 1 1 24 24 TYR H H 1 7.28 0.02 . 1 . . . . 24 TYR HN . 7126 1 139 . 1 1 24 24 TYR CA C 13 58.32 0.20 . 1 . . . . 24 TYR CA . 7126 1 140 . 1 1 24 24 TYR CB C 13 41.23 0.20 . 1 . . . . 24 TYR CB . 7126 1 141 . 1 1 24 24 TYR N N 15 123.36 0.20 . 1 . . . . 24 TYR N . 7126 1 142 . 1 1 25 25 ILE H H 1 8.96 0.02 . 1 . . . . 25 ILE HN . 7126 1 143 . 1 1 25 25 ILE HG21 H 1 0.89 0.02 . 1 . . . . 25 ILE QG2 . 7126 1 144 . 1 1 25 25 ILE HG22 H 1 0.89 0.02 . 1 . . . . 25 ILE QG2 . 7126 1 145 . 1 1 25 25 ILE HG23 H 1 0.89 0.02 . 1 . . . . 25 ILE QG2 . 7126 1 146 . 1 1 25 25 ILE HD11 H 1 0.51 0.02 . 1 . . . . 25 ILE QD1 . 7126 1 147 . 1 1 25 25 ILE HD12 H 1 0.51 0.02 . 1 . . . . 25 ILE QD1 . 7126 1 148 . 1 1 25 25 ILE HD13 H 1 0.51 0.02 . 1 . . . . 25 ILE QD1 . 7126 1 149 . 1 1 25 25 ILE CA C 13 58.94 0.20 . 1 . . . . 25 ILE CA . 7126 1 150 . 1 1 25 25 ILE CB C 13 41.20 0.20 . 1 . . . . 25 ILE CB . 7126 1 151 . 1 1 25 25 ILE CG2 C 13 16.59 0.20 . 1 . . . . 25 ILE CG2 . 7126 1 152 . 1 1 25 25 ILE CD1 C 13 13.06 0.20 . 1 . . . . 25 ILE CD1 . 7126 1 153 . 1 1 25 25 ILE N N 15 122.92 0.20 . 1 . . . . 25 ILE N . 7126 1 154 . 1 1 26 26 THR H H 1 8.40 0.02 . 1 . . . . 26 THR HN . 7126 1 155 . 1 1 26 26 THR HG21 H 1 1.35 0.02 . 1 . . . . 26 THR QG2 . 7126 1 156 . 1 1 26 26 THR HG22 H 1 1.35 0.02 . 1 . . . . 26 THR QG2 . 7126 1 157 . 1 1 26 26 THR HG23 H 1 1.35 0.02 . 1 . . . . 26 THR QG2 . 7126 1 158 . 1 1 26 26 THR CA C 13 60.97 0.20 . 1 . . . . 26 THR CA . 7126 1 159 . 1 1 26 26 THR CB C 13 70.23 0.20 . 1 . . . . 26 THR CB . 7126 1 160 . 1 1 26 26 THR CG2 C 13 20.95 0.20 . 1 . . . . 26 THR CG2 . 7126 1 161 . 1 1 26 26 THR N N 15 117.51 0.20 . 1 . . . . 26 THR N . 7126 1 162 . 1 1 27 27 LYS H H 1 9.93 0.02 . 1 . . . . 27 LYS HN . 7126 1 163 . 1 1 27 27 LYS CA C 13 60.27 0.20 . 1 . . . . 27 LYS CA . 7126 1 164 . 1 1 27 27 LYS CB C 13 32.64 0.20 . 1 . . . . 27 LYS CB . 7126 1 165 . 1 1 27 27 LYS N N 15 124.42 0.20 . 1 . . . . 27 LYS N . 7126 1 166 . 1 1 28 28 SER H H 1 9.32 0.02 . 1 . . . . 28 SER HN . 7126 1 167 . 1 1 28 28 SER CA C 13 60.66 0.20 . 1 . . . . 28 SER CA . 7126 1 168 . 1 1 28 28 SER CB C 13 61.90 0.20 . 1 . . . . 28 SER CB . 7126 1 169 . 1 1 28 28 SER N N 15 117.70 0.20 . 1 . . . . 28 SER N . 7126 1 170 . 1 1 29 29 GLU H H 1 7.63 0.02 . 1 . . . . 29 GLU HN . 7126 1 171 . 1 1 29 29 GLU CA C 13 58.24 0.20 . 1 . . . . 29 GLU CA . 7126 1 172 . 1 1 29 29 GLU CB C 13 29.22 0.20 . 1 . . . . 29 GLU CB . 7126 1 173 . 1 1 29 29 GLU N N 15 128.33 0.20 . 1 . . . . 29 GLU N . 7126 1 174 . 1 1 30 30 ALA H H 1 8.80 0.02 . 1 . . . . 30 ALA HN . 7126 1 175 . 1 1 30 30 ALA HB1 H 1 1.19 0.02 . 1 . . . . 30 ALA QB . 7126 1 176 . 1 1 30 30 ALA HB2 H 1 1.19 0.02 . 1 . . . . 30 ALA QB . 7126 1 177 . 1 1 30 30 ALA HB3 H 1 1.19 0.02 . 1 . . . . 30 ALA QB . 7126 1 178 . 1 1 30 30 ALA CA C 13 54.51 0.20 . 1 . . . . 30 ALA CA . 7126 1 179 . 1 1 30 30 ALA CB C 13 17.16 0.20 . 1 . . . . 30 ALA CB . 7126 1 180 . 1 1 30 30 ALA N N 15 126.06 0.20 . 1 . . . . 30 ALA N . 7126 1 181 . 1 1 31 31 GLN H H 1 9.19 0.02 . 1 . . . . 31 GLN HN . 7126 1 182 . 1 1 31 31 GLN CA C 13 59.18 0.20 . 1 . . . . 31 GLN CA . 7126 1 183 . 1 1 31 31 GLN CB C 13 27.82 0.20 . 1 . . . . 31 GLN CB . 7126 1 184 . 1 1 31 31 GLN N N 15 124.76 0.20 . 1 . . . . 31 GLN N . 7126 1 185 . 1 1 32 32 ALA H H 1 7.89 0.02 . 1 . . . . 32 ALA HN . 7126 1 186 . 1 1 32 32 ALA HB1 H 1 1.66 0.02 . 1 . . . . 32 ALA QB . 7126 1 187 . 1 1 32 32 ALA HB2 H 1 1.66 0.02 . 1 . . . . 32 ALA QB . 7126 1 188 . 1 1 32 32 ALA HB3 H 1 1.66 0.02 . 1 . . . . 32 ALA QB . 7126 1 189 . 1 1 32 32 ALA CA C 13 54.12 0.20 . 1 . . . . 32 ALA CA . 7126 1 190 . 1 1 32 32 ALA CB C 13 17.08 0.20 . 1 . . . . 32 ALA CB . 7126 1 191 . 1 1 32 32 ALA N N 15 127.03 0.20 . 1 . . . . 32 ALA N . 7126 1 192 . 1 1 33 33 LEU H H 1 7.34 0.02 . 1 . . . . 33 LEU HN . 7126 1 193 . 1 1 33 33 LEU HD11 H 1 0.88 0.02 . 1 . . . . 33 LEU QD1 . 7126 1 194 . 1 1 33 33 LEU HD12 H 1 0.88 0.02 . 1 . . . . 33 LEU QD1 . 7126 1 195 . 1 1 33 33 LEU HD13 H 1 0.88 0.02 . 1 . . . . 33 LEU QD1 . 7126 1 196 . 1 1 33 33 LEU HD21 H 1 0.96 0.02 . 1 . . . . 33 LEU QD2 . 7126 1 197 . 1 1 33 33 LEU HD22 H 1 0.96 0.02 . 1 . . . . 33 LEU QD2 . 7126 1 198 . 1 1 33 33 LEU HD23 H 1 0.96 0.02 . 1 . . . . 33 LEU QD2 . 7126 1 199 . 1 1 33 33 LEU CA C 13 54.35 0.20 . 1 . . . . 33 LEU CA . 7126 1 200 . 1 1 33 33 LEU CB C 13 41.36 0.20 . 1 . . . . 33 LEU CB . 7126 1 201 . 1 1 33 33 LEU CD1 C 13 24.94 0.20 . 1 . . . . 33 LEU CD1 . 7126 1 202 . 1 1 33 33 LEU CD2 C 13 21.51 0.20 . 1 . . . . 33 LEU CD2 . 7126 1 203 . 1 1 33 33 LEU N N 15 120.64 0.20 . 1 . . . . 33 LEU N . 7126 1 204 . 1 1 34 34 GLY H H 1 7.79 0.02 . 1 . . . . 34 GLY HN . 7126 1 205 . 1 1 34 34 GLY CA C 13 43.46 0.20 . 1 . . . . 34 GLY CA . 7126 1 206 . 1 1 34 34 GLY N N 15 108.05 0.20 . 1 . . . . 34 GLY N . 7126 1 207 . 1 1 35 35 TRP H H 1 8.28 0.02 . 1 . . . . 35 TRP HN . 7126 1 208 . 1 1 35 35 TRP CA C 13 56.22 0.20 . 1 . . . . 35 TRP CA . 7126 1 209 . 1 1 35 35 TRP CB C 13 28.36 0.20 . 1 . . . . 35 TRP CB . 7126 1 210 . 1 1 35 35 TRP N N 15 127.01 0.20 . 1 . . . . 35 TRP N . 7126 1 211 . 1 1 36 36 VAL H H 1 8.96 0.02 . 1 . . . . 36 VAL HN . 7126 1 212 . 1 1 36 36 VAL HG11 H 1 0.84 0.02 . 1 . . . . 36 VAL QG1 . 7126 1 213 . 1 1 36 36 VAL HG12 H 1 0.84 0.02 . 1 . . . . 36 VAL QG1 . 7126 1 214 . 1 1 36 36 VAL HG13 H 1 0.84 0.02 . 1 . . . . 36 VAL QG1 . 7126 1 215 . 1 1 36 36 VAL HG21 H 1 0.86 0.02 . 1 . . . . 36 VAL QG2 . 7126 1 216 . 1 1 36 36 VAL HG22 H 1 0.86 0.02 . 1 . . . . 36 VAL QG2 . 7126 1 217 . 1 1 36 36 VAL HG23 H 1 0.86 0.02 . 1 . . . . 36 VAL QG2 . 7126 1 218 . 1 1 36 36 VAL CA C 13 60.42 0.20 . 1 . . . . 36 VAL CA . 7126 1 219 . 1 1 36 36 VAL CB C 13 32.25 0.20 . 1 . . . . 36 VAL CB . 7126 1 220 . 1 1 36 36 VAL CG1 C 13 20.51 0.20 . 1 . . . . 36 VAL CG1 . 7126 1 221 . 1 1 36 36 VAL CG2 C 13 19.54 0.20 . 1 . . . . 36 VAL CG2 . 7126 1 222 . 1 1 36 36 VAL N N 15 137.31 0.20 . 1 . . . . 36 VAL N . 7126 1 223 . 1 1 37 37 ALA H H 1 8.06 0.02 . 1 . . . . 37 ALA HN . 7126 1 224 . 1 1 37 37 ALA HB1 H 1 0.71 0.02 . 1 . . . . 37 ALA QB . 7126 1 225 . 1 1 37 37 ALA HB2 H 1 0.71 0.02 . 1 . . . . 37 ALA QB . 7126 1 226 . 1 1 37 37 ALA HB3 H 1 0.71 0.02 . 1 . . . . 37 ALA QB . 7126 1 227 . 1 1 37 37 ALA CA C 13 54.59 0.20 . 1 . . . . 37 ALA CA . 7126 1 228 . 1 1 37 37 ALA CB C 13 16.92 0.20 . 1 . . . . 37 ALA CB . 7126 1 229 . 1 1 37 37 ALA N N 15 134.41 0.20 . 1 . . . . 37 ALA N . 7126 1 230 . 1 1 38 38 SER H H 1 8.49 0.02 . 1 . . . . 38 SER HN . 7126 1 231 . 1 1 38 38 SER CA C 13 59.88 0.20 . 1 . . . . 38 SER CA . 7126 1 232 . 1 1 38 38 SER N N 15 116.98 0.20 . 1 . . . . 38 SER N . 7126 1 233 . 1 1 39 39 LYS H H 1 7.63 0.02 . 1 . . . . 39 LYS HN . 7126 1 234 . 1 1 39 39 LYS CA C 13 55.05 0.20 . 1 . . . . 39 LYS CA . 7126 1 235 . 1 1 39 39 LYS CB C 13 32.17 0.20 . 1 . . . . 39 LYS CB . 7126 1 236 . 1 1 39 39 LYS N N 15 123.16 0.20 . 1 . . . . 39 LYS N . 7126 1 237 . 1 1 40 40 GLY H H 1 7.67 0.02 . 1 . . . . 40 GLY HN . 7126 1 238 . 1 1 40 40 GLY CA C 13 46.18 0.20 . 1 . . . . 40 GLY CA . 7126 1 239 . 1 1 40 40 GLY N N 15 111.56 0.20 . 1 . . . . 40 GLY N . 7126 1 240 . 1 1 41 41 ASN H H 1 7.19 0.02 . 1 . . . . 41 ASN HN . 7126 1 241 . 1 1 41 41 ASN CA C 13 52.64 0.20 . 1 . . . . 41 ASN CA . 7126 1 242 . 1 1 41 41 ASN CB C 13 38.56 0.20 . 1 . . . . 41 ASN CB . 7126 1 243 . 1 1 41 41 ASN N N 15 118.24 0.20 . 1 . . . . 41 ASN N . 7126 1 244 . 1 1 42 42 LEU H H 1 7.93 0.02 . 1 . . . . 42 LEU HN . 7126 1 245 . 1 1 42 42 LEU HD11 H 1 0.17 0.02 . 1 . . . . 42 LEU QD1 . 7126 1 246 . 1 1 42 42 LEU HD12 H 1 0.17 0.02 . 1 . . . . 42 LEU QD1 . 7126 1 247 . 1 1 42 42 LEU HD13 H 1 0.17 0.02 . 1 . . . . 42 LEU QD1 . 7126 1 248 . 1 1 42 42 LEU HD21 H 1 0.21 0.02 . 1 . . . . 42 LEU QD2 . 7126 1 249 . 1 1 42 42 LEU HD22 H 1 0.21 0.02 . 1 . . . . 42 LEU QD2 . 7126 1 250 . 1 1 42 42 LEU HD23 H 1 0.21 0.02 . 1 . . . . 42 LEU QD2 . 7126 1 251 . 1 1 42 42 LEU CA C 13 58.32 0.20 . 1 . . . . 42 LEU CA . 7126 1 252 . 1 1 42 42 LEU CB C 13 39.26 0.20 . 1 . . . . 42 LEU CB . 7126 1 253 . 1 1 42 42 LEU CD1 C 13 25.64 0.20 . 1 . . . . 42 LEU CD1 . 7126 1 254 . 1 1 42 42 LEU CD2 C 13 21.59 0.20 . 1 . . . . 42 LEU CD2 . 7126 1 255 . 1 1 42 42 LEU N N 15 125.87 0.20 . 1 . . . . 42 LEU N . 7126 1 256 . 1 1 43 43 ALA H H 1 8.20 0.02 . 1 . . . . 43 ALA HN . 7126 1 257 . 1 1 43 43 ALA HB1 H 1 1.65 0.02 . 1 . . . . 43 ALA QB . 7126 1 258 . 1 1 43 43 ALA HB2 H 1 1.65 0.02 . 1 . . . . 43 ALA QB . 7126 1 259 . 1 1 43 43 ALA HB3 H 1 1.65 0.02 . 1 . . . . 43 ALA QB . 7126 1 260 . 1 1 43 43 ALA CA C 13 52.87 0.20 . 1 . . . . 43 ALA CA . 7126 1 261 . 1 1 43 43 ALA CB C 13 17.39 0.20 . 1 . . . . 43 ALA CB . 7126 1 262 . 1 1 43 43 ALA N N 15 120.17 0.20 . 1 . . . . 43 ALA N . 7126 1 263 . 1 1 44 44 ASP H H 1 7.24 0.02 . 1 . . . . 44 ASP HN . 7126 1 264 . 1 1 44 44 ASP CA C 13 55.36 0.20 . 1 . . . . 44 ASP CA . 7126 1 265 . 1 1 44 44 ASP CB C 13 40.73 0.20 . 1 . . . . 44 ASP CB . 7126 1 266 . 1 1 44 44 ASP N N 15 118.67 0.20 . 1 . . . . 44 ASP N . 7126 1 267 . 1 1 45 45 VAL H H 1 7.18 0.02 . 1 . . . . 45 VAL HN . 7126 1 268 . 1 1 45 45 VAL HG11 H 1 0.80 0.02 . 1 . . . . 45 VAL QG1 . 7126 1 269 . 1 1 45 45 VAL HG12 H 1 0.80 0.02 . 1 . . . . 45 VAL QG1 . 7126 1 270 . 1 1 45 45 VAL HG13 H 1 0.80 0.02 . 1 . . . . 45 VAL QG1 . 7126 1 271 . 1 1 45 45 VAL HG21 H 1 0.93 0.02 . 1 . . . . 45 VAL QG2 . 7126 1 272 . 1 1 45 45 VAL HG22 H 1 0.93 0.02 . 1 . . . . 45 VAL QG2 . 7126 1 273 . 1 1 45 45 VAL HG23 H 1 0.93 0.02 . 1 . . . . 45 VAL QG2 . 7126 1 274 . 1 1 45 45 VAL CA C 13 60.73 0.20 . 1 . . . . 45 VAL CA . 7126 1 275 . 1 1 45 45 VAL CB C 13 30.85 0.20 . 1 . . . . 45 VAL CB . 7126 1 276 . 1 1 45 45 VAL CG1 C 13 16.52 0.20 . 1 . . . . 45 VAL CG1 . 7126 1 277 . 1 1 45 45 VAL CG2 C 13 20.96 0.20 . 1 . . . . 45 VAL CG2 . 7126 1 278 . 1 1 45 45 VAL N N 15 114.28 0.20 . 1 . . . . 45 VAL N . 7126 1 279 . 1 1 46 46 ALA H H 1 8.44 0.02 . 1 . . . . 46 ALA HN . 7126 1 280 . 1 1 46 46 ALA HB1 H 1 1.08 0.02 . 1 . . . . 46 ALA QB . 7126 1 281 . 1 1 46 46 ALA HB2 H 1 1.08 0.02 . 1 . . . . 46 ALA QB . 7126 1 282 . 1 1 46 46 ALA HB3 H 1 1.08 0.02 . 1 . . . . 46 ALA QB . 7126 1 283 . 1 1 46 46 ALA CA C 13 49.34 0.20 . 1 . . . . 46 ALA CA . 7126 1 284 . 1 1 46 46 ALA CB C 13 17.16 0.20 . 1 . . . . 46 ALA CB . 7126 1 285 . 1 1 46 46 ALA N N 15 129.75 0.20 . 1 . . . . 46 ALA N . 7126 1 286 . 1 1 47 47 PRO CA C 13 63.38 0.20 . 1 . . . . 47 PRO CA . 7126 1 287 . 1 1 47 47 PRO CB C 13 30.54 0.20 . 1 . . . . 47 PRO CB . 7126 1 288 . 1 1 48 48 GLY H H 1 8.53 0.02 . 1 . . . . 48 GLY HN . 7126 1 289 . 1 1 48 48 GLY CA C 13 44.70 0.20 . 1 . . . . 48 GLY CA . 7126 1 290 . 1 1 48 48 GLY N N 15 116.16 0.20 . 1 . . . . 48 GLY N . 7126 1 291 . 1 1 49 49 LYS H H 1 7.86 0.02 . 1 . . . . 49 LYS HN . 7126 1 292 . 1 1 49 49 LYS CA C 13 52.64 0.20 . 1 . . . . 49 LYS CA . 7126 1 293 . 1 1 49 49 LYS CB C 13 32.17 0.20 . 1 . . . . 49 LYS CB . 7126 1 294 . 1 1 49 49 LYS N N 15 123.31 0.20 . 1 . . . . 49 LYS N . 7126 1 295 . 1 1 50 50 SER H H 1 8.01 0.02 . 1 . . . . 50 SER HN . 7126 1 296 . 1 1 50 50 SER CA C 13 56.38 0.20 . 1 . . . . 50 SER CA . 7126 1 297 . 1 1 50 50 SER CB C 13 67.11 0.20 . 1 . . . . 50 SER CB . 7126 1 298 . 1 1 50 50 SER N N 15 117.45 0.20 . 1 . . . . 50 SER N . 7126 1 299 . 1 1 51 51 ILE H H 1 8.47 0.02 . 1 . . . . 51 ILE HN . 7126 1 300 . 1 1 51 51 ILE HG21 H 1 0.89 0.02 . 1 . . . . 51 ILE QG2 . 7126 1 301 . 1 1 51 51 ILE HG22 H 1 0.89 0.02 . 1 . . . . 51 ILE QG2 . 7126 1 302 . 1 1 51 51 ILE HG23 H 1 0.89 0.02 . 1 . . . . 51 ILE QG2 . 7126 1 303 . 1 1 51 51 ILE HD11 H 1 -0.42 0.02 . 1 . . . . 51 ILE QD1 . 7126 1 304 . 1 1 51 51 ILE HD12 H 1 -0.42 0.02 . 1 . . . . 51 ILE QD1 . 7126 1 305 . 1 1 51 51 ILE HD13 H 1 -0.42 0.02 . 1 . . . . 51 ILE QD1 . 7126 1 306 . 1 1 51 51 ILE CA C 13 56.61 0.20 . 1 . . . . 51 ILE CA . 7126 1 307 . 1 1 51 51 ILE CB C 13 34.59 0.20 . 1 . . . . 51 ILE CB . 7126 1 308 . 1 1 51 51 ILE CG2 C 13 18.30 0.20 . 1 . . . . 51 ILE CG2 . 7126 1 309 . 1 1 51 51 ILE CD1 C 13 7.73 0.20 . 1 . . . . 51 ILE CD1 . 7126 1 310 . 1 1 51 51 ILE N N 15 127.44 0.20 . 1 . . . . 51 ILE N . 7126 1 311 . 1 1 52 52 GLY H H 1 9.15 0.02 . 1 . . . . 52 GLY HN . 7126 1 312 . 1 1 52 52 GLY CA C 13 47.56 0.20 . 1 . . . . 52 GLY CA . 7126 1 313 . 1 1 52 52 GLY N N 15 118.30 0.20 . 1 . . . . 52 GLY N . 7126 1 314 . 1 1 53 53 GLY H H 1 9.70 0.02 . 1 . . . . 53 GLY HN . 7126 1 315 . 1 1 53 53 GLY CA C 13 43.54 0.20 . 1 . . . . 53 GLY CA . 7126 1 316 . 1 1 53 53 GLY N N 15 111.18 0.20 . 1 . . . . 53 GLY N . 7126 1 317 . 1 1 54 54 ASP H H 1 9.03 0.02 . 1 . . . . 54 ASP HN . 7126 1 318 . 1 1 54 54 ASP CA C 13 55.28 0.20 . 1 . . . . 54 ASP CA . 7126 1 319 . 1 1 54 54 ASP CB C 13 41.36 0.20 . 1 . . . . 54 ASP CB . 7126 1 320 . 1 1 54 54 ASP N N 15 126.88 0.20 . 1 . . . . 54 ASP N . 7126 1 321 . 1 1 55 55 ILE H H 1 8.42 0.02 . 1 . . . . 55 ILE HN . 7126 1 322 . 1 1 55 55 ILE HG21 H 1 0.84 0.02 . 1 . . . . 55 ILE QG2 . 7126 1 323 . 1 1 55 55 ILE HG22 H 1 0.84 0.02 . 1 . . . . 55 ILE QG2 . 7126 1 324 . 1 1 55 55 ILE HG23 H 1 0.84 0.02 . 1 . . . . 55 ILE QG2 . 7126 1 325 . 1 1 55 55 ILE HD11 H 1 0.91 0.02 . 1 . . . . 55 ILE QD1 . 7126 1 326 . 1 1 55 55 ILE HD12 H 1 0.91 0.02 . 1 . . . . 55 ILE QD1 . 7126 1 327 . 1 1 55 55 ILE HD13 H 1 0.91 0.02 . 1 . . . . 55 ILE QD1 . 7126 1 328 . 1 1 55 55 ILE CA C 13 60.66 0.20 . 1 . . . . 55 ILE CA . 7126 1 329 . 1 1 55 55 ILE CB C 13 37.16 0.20 . 1 . . . . 55 ILE CB . 7126 1 330 . 1 1 55 55 ILE CG2 C 13 15.76 0.20 . 1 . . . . 55 ILE CG2 . 7126 1 331 . 1 1 55 55 ILE CD1 C 13 10.31 0.20 . 1 . . . . 55 ILE CD1 . 7126 1 332 . 1 1 55 55 ILE N N 15 122.41 0.20 . 1 . . . . 55 ILE N . 7126 1 333 . 1 1 56 56 PHE H H 1 9.25 0.02 . 1 . . . . 56 PHE HN . 7126 1 334 . 1 1 56 56 PHE CA C 13 54.74 0.20 . 1 . . . . 56 PHE CA . 7126 1 335 . 1 1 56 56 PHE CB C 13 39.57 0.20 . 1 . . . . 56 PHE CB . 7126 1 336 . 1 1 56 56 PHE N N 15 134.90 0.20 . 1 . . . . 56 PHE N . 7126 1 337 . 1 1 57 57 SER CA C 13 59.33 0.20 . 1 . . . . 57 SER CA . 7126 1 338 . 1 1 57 57 SER CB C 13 61.43 0.20 . 1 . . . . 57 SER CB . 7126 1 339 . 1 1 57 57 SER N N 15 127.44 0.20 . 1 . . . . 57 SER N . 7126 1 340 . 1 1 58 58 ASN CA C 13 52.33 0.20 . 1 . . . . 58 ASN CA . 7126 1 341 . 1 1 58 58 ASN CB C 13 34.82 0.20 . 1 . . . . 58 ASN CB . 7126 1 342 . 1 1 59 59 ARG H H 1 10.33 0.02 . 1 . . . . 59 ARG HN . 7126 1 343 . 1 1 59 59 ARG CA C 13 58.32 0.20 . 1 . . . . 59 ARG CA . 7126 1 344 . 1 1 59 59 ARG CB C 13 30.23 0.20 . 1 . . . . 59 ARG CB . 7126 1 345 . 1 1 59 59 ARG N N 15 126.59 0.20 . 1 . . . . 59 ARG N . 7126 1 346 . 1 1 60 60 GLU H H 1 8.06 0.02 . 1 . . . . 60 GLU HN . 7126 1 347 . 1 1 60 60 GLU CA C 13 54.82 0.20 . 1 . . . . 60 GLU CA . 7126 1 348 . 1 1 60 60 GLU CB C 13 28.05 0.20 . 1 . . . . 60 GLU CB . 7126 1 349 . 1 1 60 60 GLU N N 15 119.11 0.20 . 1 . . . . 60 GLU N . 7126 1 350 . 1 1 61 61 GLY H H 1 7.51 0.02 . 1 . . . . 61 GLY HN . 7126 1 351 . 1 1 61 61 GLY CA C 13 45.17 0.20 . 1 . . . . 61 GLY CA . 7126 1 352 . 1 1 61 61 GLY N N 15 111.75 0.20 . 1 . . . . 61 GLY N . 7126 1 353 . 1 1 62 62 LYS H H 1 7.86 0.02 . 1 . . . . 62 LYS HN . 7126 1 354 . 1 1 62 62 LYS CA C 13 57.31 0.20 . 1 . . . . 62 LYS CA . 7126 1 355 . 1 1 62 62 LYS CB C 13 32.17 0.20 . 1 . . . . 62 LYS CB . 7126 1 356 . 1 1 62 62 LYS N N 15 121.13 0.20 . 1 . . . . 62 LYS N . 7126 1 357 . 1 1 63 63 LEU H H 1 7.57 0.02 . 1 . . . . 63 LEU HN . 7126 1 358 . 1 1 63 63 LEU HD11 H 1 -1.11 0.02 . 1 . . . . 63 LEU QD1 . 7126 1 359 . 1 1 63 63 LEU HD12 H 1 -1.11 0.02 . 1 . . . . 63 LEU QD1 . 7126 1 360 . 1 1 63 63 LEU HD13 H 1 -1.11 0.02 . 1 . . . . 63 LEU QD1 . 7126 1 361 . 1 1 63 63 LEU HD21 H 1 -1.06 0.02 . 1 . . . . 63 LEU QD2 . 7126 1 362 . 1 1 63 63 LEU HD22 H 1 -1.06 0.02 . 1 . . . . 63 LEU QD2 . 7126 1 363 . 1 1 63 63 LEU HD23 H 1 -1.06 0.02 . 1 . . . . 63 LEU QD2 . 7126 1 364 . 1 1 63 63 LEU CA C 13 50.46 0.20 . 1 . . . . 63 LEU CA . 7126 1 365 . 1 1 63 63 LEU CD1 C 13 23.27 0.20 . 1 . . . . 63 LEU CD1 . 7126 1 366 . 1 1 63 63 LEU CD2 C 13 19.76 0.20 . 1 . . . . 63 LEU CD2 . 7126 1 367 . 1 1 63 63 LEU N N 15 122.39 0.20 . 1 . . . . 63 LEU N . 7126 1 368 . 1 1 64 64 PRO CA C 13 62.29 0.20 . 1 . . . . 64 PRO CA . 7126 1 369 . 1 1 64 64 PRO CB C 13 30.77 0.20 . 1 . . . . 64 PRO CB . 7126 1 370 . 1 1 65 65 GLY H H 1 8.60 0.02 . 1 . . . . 65 GLY HN . 7126 1 371 . 1 1 65 65 GLY CA C 13 42.84 0.20 . 1 . . . . 65 GLY CA . 7126 1 372 . 1 1 65 65 GLY N N 15 118.33 0.20 . 1 . . . . 65 GLY N . 7126 1 373 . 1 1 66 66 LYS H H 1 8.19 0.02 . 1 . . . . 66 LYS HN . 7126 1 374 . 1 1 66 66 LYS CA C 13 55.70 0.20 . 1 . . . . 66 LYS CA . 7126 1 375 . 1 1 66 66 LYS CB C 13 34.43 0.20 . 1 . . . . 66 LYS CB . 7126 1 376 . 1 1 66 66 LYS N N 15 124.62 0.20 . 1 . . . . 66 LYS N . 7126 1 377 . 1 1 68 68 GLY CA C 13 44.55 0.20 . 1 . . . . 68 GLY CA . 7126 1 378 . 1 1 69 69 ARG H H 1 8.02 0.02 . 1 . . . . 69 ARG HN . 7126 1 379 . 1 1 69 69 ARG CA C 13 54.66 0.20 . 1 . . . . 69 ARG CA . 7126 1 380 . 1 1 69 69 ARG CB C 13 30.85 0.20 . 1 . . . . 69 ARG CB . 7126 1 381 . 1 1 69 69 ARG N N 15 125.77 0.20 . 1 . . . . 69 ARG N . 7126 1 382 . 1 1 70 70 THR H H 1 8.16 0.02 . 1 . . . . 70 THR HN . 7126 1 383 . 1 1 70 70 THR HG21 H 1 1.09 0.02 . 1 . . . . 70 THR QG2 . 7126 1 384 . 1 1 70 70 THR HG22 H 1 1.09 0.02 . 1 . . . . 70 THR QG2 . 7126 1 385 . 1 1 70 70 THR HG23 H 1 1.09 0.02 . 1 . . . . 70 THR QG2 . 7126 1 386 . 1 1 70 70 THR CA C 13 59.64 0.20 . 1 . . . . 70 THR CA . 7126 1 387 . 1 1 70 70 THR CB C 13 70.46 0.20 . 1 . . . . 70 THR CB . 7126 1 388 . 1 1 70 70 THR CG2 C 13 19.76 0.20 . 1 . . . . 70 THR CG2 . 7126 1 389 . 1 1 70 70 THR N N 15 126.55 0.20 . 1 . . . . 70 THR N . 7126 1 390 . 1 1 71 71 TRP H H 1 9.09 0.02 . 1 . . . . 71 TRP HN . 7126 1 391 . 1 1 71 71 TRP CA C 13 55.91 0.20 . 1 . . . . 71 TRP CA . 7126 1 392 . 1 1 71 71 TRP CB C 13 32.40 0.20 . 1 . . . . 71 TRP CB . 7126 1 393 . 1 1 71 71 TRP N N 15 127.99 0.20 . 1 . . . . 71 TRP N . 7126 1 394 . 1 1 72 72 ARG H H 1 8.61 0.02 . 1 . . . . 72 ARG HN . 7126 1 395 . 1 1 72 72 ARG CA C 13 54.46 0.20 . 1 . . . . 72 ARG CA . 7126 1 396 . 1 1 72 72 ARG CB C 13 33.81 0.20 . 1 . . . . 72 ARG CB . 7126 1 397 . 1 1 72 72 ARG N N 15 125.79 0.20 . 1 . . . . 72 ARG N . 7126 1 398 . 1 1 73 73 GLU H H 1 8.22 0.02 . 1 . . . . 73 GLU HN . 7126 1 399 . 1 1 73 73 GLU CA C 13 52.10 0.20 . 1 . . . . 73 GLU CA . 7126 1 400 . 1 1 73 73 GLU CB C 13 36.13 0.20 . 1 . . . . 73 GLU CB . 7126 1 401 . 1 1 73 73 GLU N N 15 118.24 0.20 . 1 . . . . 73 GLU N . 7126 1 402 . 1 1 74 74 ALA H H 1 9.08 0.02 . 1 . . . . 74 ALA HN . 7126 1 403 . 1 1 74 74 ALA HB1 H 1 1.29 0.02 . 1 . . . . 74 ALA QB . 7126 1 404 . 1 1 74 74 ALA HB2 H 1 1.29 0.02 . 1 . . . . 74 ALA QB . 7126 1 405 . 1 1 74 74 ALA HB3 H 1 1.29 0.02 . 1 . . . . 74 ALA QB . 7126 1 406 . 1 1 74 74 ALA CA C 13 51.40 0.20 . 1 . . . . 74 ALA CA . 7126 1 407 . 1 1 74 74 ALA CB C 13 21.44 0.20 . 1 . . . . 74 ALA CB . 7126 1 408 . 1 1 74 74 ALA N N 15 123.31 0.20 . 1 . . . . 74 ALA N . 7126 1 409 . 1 1 75 75 ASP H H 1 9.63 0.02 . 1 . . . . 75 ASP HN . 7126 1 410 . 1 1 75 75 ASP CA C 13 54.51 0.20 . 1 . . . . 75 ASP CA . 7126 1 411 . 1 1 75 75 ASP CB C 13 39.88 0.20 . 1 . . . . 75 ASP CB . 7126 1 412 . 1 1 75 75 ASP N N 15 127.03 0.20 . 1 . . . . 75 ASP N . 7126 1 413 . 1 1 76 76 ILE H H 1 7.64 0.02 . 1 . . . . 76 ILE HN . 7126 1 414 . 1 1 76 76 ILE HG21 H 1 -0.34 0.02 . 1 . . . . 76 ILE QG2 . 7126 1 415 . 1 1 76 76 ILE HG22 H 1 -0.34 0.02 . 1 . . . . 76 ILE QG2 . 7126 1 416 . 1 1 76 76 ILE HG23 H 1 -0.34 0.02 . 1 . . . . 76 ILE QG2 . 7126 1 417 . 1 1 76 76 ILE HD11 H 1 0.32 0.02 . 1 . . . . 76 ILE QD1 . 7126 1 418 . 1 1 76 76 ILE HD12 H 1 0.32 0.02 . 1 . . . . 76 ILE QD1 . 7126 1 419 . 1 1 76 76 ILE HD13 H 1 0.32 0.02 . 1 . . . . 76 ILE QD1 . 7126 1 420 . 1 1 76 76 ILE CA C 13 55.22 0.20 . 1 . . . . 76 ILE CA . 7126 1 421 . 1 1 76 76 ILE CB C 13 37.93 0.20 . 1 . . . . 76 ILE CB . 7126 1 422 . 1 1 76 76 ILE CG2 C 13 13.81 0.20 . 1 . . . . 76 ILE CG2 . 7126 1 423 . 1 1 76 76 ILE CD1 C 13 7.15 0.20 . 1 . . . . 76 ILE CD1 . 7126 1 424 . 1 1 76 76 ILE N N 15 130.37 0.20 . 1 . . . . 76 ILE N . 7126 1 425 . 1 1 77 77 ASN H H 1 8.67 0.02 . 1 . . . . 77 ASN HN . 7126 1 426 . 1 1 77 77 ASN CA C 13 54.04 0.20 . 1 . . . . 77 ASN CA . 7126 1 427 . 1 1 77 77 ASN CB C 13 35.05 0.20 . 1 . . . . 77 ASN CB . 7126 1 428 . 1 1 77 77 ASN N N 15 119.12 0.20 . 1 . . . . 77 ASN N . 7126 1 429 . 1 1 78 78 TYR H H 1 8.92 0.02 . 1 . . . . 78 TYR HN . 7126 1 430 . 1 1 78 78 TYR CA C 13 58.99 0.20 . 1 . . . . 78 TYR CA . 7126 1 431 . 1 1 78 78 TYR CB C 13 37.23 0.20 . 1 . . . . 78 TYR CB . 7126 1 432 . 1 1 78 78 TYR N N 15 125.92 0.20 . 1 . . . . 78 TYR N . 7126 1 433 . 1 1 79 79 THR H H 1 8.12 0.02 . 1 . . . . 79 THR HN . 7126 1 434 . 1 1 79 79 THR HG21 H 1 1.04 0.02 . 1 . . . . 79 THR QG2 . 7126 1 435 . 1 1 79 79 THR HG22 H 1 1.04 0.02 . 1 . . . . 79 THR QG2 . 7126 1 436 . 1 1 79 79 THR HG23 H 1 1.04 0.02 . 1 . . . . 79 THR QG2 . 7126 1 437 . 1 1 79 79 THR CA C 13 62.37 0.20 . 1 . . . . 79 THR CA . 7126 1 438 . 1 1 79 79 THR CB C 13 68.98 0.20 . 1 . . . . 79 THR CB . 7126 1 439 . 1 1 79 79 THR CG2 C 13 20.91 0.20 . 1 . . . . 79 THR CG2 . 7126 1 440 . 1 1 79 79 THR N N 15 124.37 0.20 . 1 . . . . 79 THR N . 7126 1 441 . 1 1 80 80 SER H H 1 7.16 0.02 . 1 . . . . 80 SER HN . 7126 1 442 . 1 1 80 80 SER CA C 13 57.31 0.20 . 1 . . . . 80 SER CA . 7126 1 443 . 1 1 80 80 SER CB C 13 63.85 0.20 . 1 . . . . 80 SER CB . 7126 1 444 . 1 1 80 80 SER N N 15 117.22 0.20 . 1 . . . . 80 SER N . 7126 1 445 . 1 1 81 81 GLY H H 1 8.86 0.02 . 1 . . . . 81 GLY HN . 7126 1 446 . 1 1 81 81 GLY CA C 13 44.18 0.20 . 1 . . . . 81 GLY CA . 7126 1 447 . 1 1 81 81 GLY N N 15 111.78 0.20 . 1 . . . . 81 GLY N . 7126 1 448 . 1 1 82 82 PHE H H 1 8.86 0.02 . 1 . . . . 82 PHE HN . 7126 1 449 . 1 1 82 82 PHE CA C 13 58.32 0.20 . 1 . . . . 82 PHE CA . 7126 1 450 . 1 1 82 82 PHE CB C 13 39.02 0.20 . 1 . . . . 82 PHE CB . 7126 1 451 . 1 1 82 82 PHE N N 15 127.46 0.20 . 1 . . . . 82 PHE N . 7126 1 452 . 1 1 83 83 ARG H H 1 7.72 0.02 . 1 . . . . 83 ARG HN . 7126 1 453 . 1 1 83 83 ARG CA C 13 57.78 0.20 . 1 . . . . 83 ARG CA . 7126 1 454 . 1 1 83 83 ARG CB C 13 30.54 0.20 . 1 . . . . 83 ARG CB . 7126 1 455 . 1 1 83 83 ARG N N 15 121.91 0.20 . 1 . . . . 83 ARG N . 7126 1 456 . 1 1 84 84 ASN H H 1 9.08 0.02 . 1 . . . . 84 ASN HN . 7126 1 457 . 1 1 84 84 ASN CA C 13 51.63 0.20 . 1 . . . . 84 ASN CA . 7126 1 458 . 1 1 84 84 ASN CB C 13 38.40 0.20 . 1 . . . . 84 ASN CB . 7126 1 459 . 1 1 84 84 ASN N N 15 129.05 0.20 . 1 . . . . 84 ASN N . 7126 1 460 . 1 1 85 85 SER H H 1 7.41 0.02 . 1 . . . . 85 SER HN . 7126 1 461 . 1 1 85 85 SER CA C 13 57.62 0.20 . 1 . . . . 85 SER CA . 7126 1 462 . 1 1 85 85 SER CB C 13 64.31 0.20 . 1 . . . . 85 SER CB . 7126 1 463 . 1 1 85 85 SER N N 15 113.74 0.20 . 1 . . . . 85 SER N . 7126 1 464 . 1 1 86 86 ASP H H 1 7.36 0.02 . 1 . . . . 86 ASP HN . 7126 1 465 . 1 1 86 86 ASP CA C 13 53.81 0.20 . 1 . . . . 86 ASP CA . 7126 1 466 . 1 1 86 86 ASP CB C 13 41.36 0.20 . 1 . . . . 86 ASP CB . 7126 1 467 . 1 1 86 86 ASP N N 15 127.17 0.20 . 1 . . . . 86 ASP N . 7126 1 468 . 1 1 87 87 ARG H H 1 9.42 0.02 . 1 . . . . 87 ARG HN . 7126 1 469 . 1 1 87 87 ARG CA C 13 52.64 0.20 . 1 . . . . 87 ARG CA . 7126 1 470 . 1 1 87 87 ARG CB C 13 31.71 0.20 . 1 . . . . 87 ARG CB . 7126 1 471 . 1 1 87 87 ARG N N 15 127.51 0.20 . 1 . . . . 87 ARG N . 7126 1 472 . 1 1 88 88 ILE H H 1 9.62 0.02 . 1 . . . . 88 ILE HN . 7126 1 473 . 1 1 88 88 ILE HG21 H 1 1.09 0.02 . 1 . . . . 88 ILE QG2 . 7126 1 474 . 1 1 88 88 ILE HG22 H 1 1.09 0.02 . 1 . . . . 88 ILE QG2 . 7126 1 475 . 1 1 88 88 ILE HG23 H 1 1.09 0.02 . 1 . . . . 88 ILE QG2 . 7126 1 476 . 1 1 88 88 ILE HD11 H 1 1.10 0.02 . 1 . . . . 88 ILE QD1 . 7126 1 477 . 1 1 88 88 ILE HD12 H 1 1.10 0.02 . 1 . . . . 88 ILE QD1 . 7126 1 478 . 1 1 88 88 ILE HD13 H 1 1.10 0.02 . 1 . . . . 88 ILE QD1 . 7126 1 479 . 1 1 88 88 ILE CA C 13 58.71 0.20 . 1 . . . . 88 ILE CA . 7126 1 480 . 1 1 88 88 ILE CB C 13 41.20 0.20 . 1 . . . . 88 ILE CB . 7126 1 481 . 1 1 88 88 ILE CG2 C 13 16.29 0.20 . 1 . . . . 88 ILE CG2 . 7126 1 482 . 1 1 88 88 ILE CD1 C 13 14.56 0.20 . 1 . . . . 88 ILE CD1 . 7126 1 483 . 1 1 88 88 ILE N N 15 127.65 0.20 . 1 . . . . 88 ILE N . 7126 1 484 . 1 1 89 89 LEU H H 1 9.30 0.02 . 1 . . . . 89 LEU HN . 7126 1 485 . 1 1 89 89 LEU HD11 H 1 0.25 0.02 . 1 . . . . 89 LEU QD1 . 7126 1 486 . 1 1 89 89 LEU HD12 H 1 0.25 0.02 . 1 . . . . 89 LEU QD1 . 7126 1 487 . 1 1 89 89 LEU HD13 H 1 0.25 0.02 . 1 . . . . 89 LEU QD1 . 7126 1 488 . 1 1 89 89 LEU HD21 H 1 0.57 0.02 . 1 . . . . 89 LEU QD2 . 7126 1 489 . 1 1 89 89 LEU HD22 H 1 0.57 0.02 . 1 . . . . 89 LEU QD2 . 7126 1 490 . 1 1 89 89 LEU HD23 H 1 0.57 0.02 . 1 . . . . 89 LEU QD2 . 7126 1 491 . 1 1 89 89 LEU CA C 13 51.39 0.20 . 1 . . . . 89 LEU CA . 7126 1 492 . 1 1 89 89 LEU CB C 13 41.59 0.20 . 1 . . . . 89 LEU CB . 7126 1 493 . 1 1 89 89 LEU CD1 C 13 22.70 0.20 . 1 . . . . 89 LEU CD1 . 7126 1 494 . 1 1 89 89 LEU CD2 C 13 23.71 0.20 . 1 . . . . 89 LEU CD2 . 7126 1 495 . 1 1 89 89 LEU N N 15 132.92 0.20 . 1 . . . . 89 LEU N . 7126 1 496 . 1 1 90 90 TYR H H 1 9.11 0.02 . 1 . . . . 90 TYR HN . 7126 1 497 . 1 1 90 90 TYR CA C 13 53.34 0.20 . 1 . . . . 90 TYR CA . 7126 1 498 . 1 1 90 90 TYR CB C 13 41.20 0.20 . 1 . . . . 90 TYR CB . 7126 1 499 . 1 1 90 90 TYR N N 15 122.29 0.20 . 1 . . . . 90 TYR N . 7126 1 500 . 1 1 91 91 SER H H 1 8.79 0.02 . 1 . . . . 91 SER HN . 7126 1 501 . 1 1 91 91 SER CA C 13 55.36 0.20 . 1 . . . . 91 SER CA . 7126 1 502 . 1 1 91 91 SER N N 15 125.00 0.20 . 1 . . . . 91 SER N . 7126 1 503 . 1 1 92 92 SER H H 1 8.05 0.02 . 1 . . . . 92 SER HN . 7126 1 504 . 1 1 92 92 SER CA C 13 58.55 0.20 . 1 . . . . 92 SER CA . 7126 1 505 . 1 1 92 92 SER CB C 13 61.36 0.20 . 1 . . . . 92 SER CB . 7126 1 506 . 1 1 92 92 SER N N 15 117.66 0.20 . 1 . . . . 92 SER N . 7126 1 507 . 1 1 93 93 ASP H H 1 7.91 0.02 . 1 . . . . 93 ASP HN . 7126 1 508 . 1 1 93 93 ASP CA C 13 51.08 0.20 . 1 . . . . 93 ASP CA . 7126 1 509 . 1 1 93 93 ASP CB C 13 36.92 0.20 . 1 . . . . 93 ASP CB . 7126 1 510 . 1 1 93 93 ASP N N 15 119.30 0.20 . 1 . . . . 93 ASP N . 7126 1 511 . 1 1 94 94 TRP H H 1 7.10 0.02 . 1 . . . . 94 TRP HN . 7126 1 512 . 1 1 94 94 TRP CA C 13 57.31 0.20 . 1 . . . . 94 TRP CA . 7126 1 513 . 1 1 94 94 TRP CB C 13 24.47 0.20 . 1 . . . . 94 TRP CB . 7126 1 514 . 1 1 94 94 TRP N N 15 119.73 0.20 . 1 . . . . 94 TRP N . 7126 1 515 . 1 1 95 95 LEU H H 1 8.07 0.02 . 1 . . . . 95 LEU HN . 7126 1 516 . 1 1 95 95 LEU HD11 H 1 1.06 0.02 . 1 . . . . 95 LEU QD1 . 7126 1 517 . 1 1 95 95 LEU HD12 H 1 1.06 0.02 . 1 . . . . 95 LEU QD1 . 7126 1 518 . 1 1 95 95 LEU HD13 H 1 1.06 0.02 . 1 . . . . 95 LEU QD1 . 7126 1 519 . 1 1 95 95 LEU HD21 H 1 0.97 0.02 . 1 . . . . 95 LEU QD2 . 7126 1 520 . 1 1 95 95 LEU HD22 H 1 0.97 0.02 . 1 . . . . 95 LEU QD2 . 7126 1 521 . 1 1 95 95 LEU HD23 H 1 0.97 0.02 . 1 . . . . 95 LEU QD2 . 7126 1 522 . 1 1 95 95 LEU CA C 13 55.06 0.20 . 1 . . . . 95 LEU CA . 7126 1 523 . 1 1 95 95 LEU CB C 13 42.06 0.20 . 1 . . . . 95 LEU CB . 7126 1 524 . 1 1 95 95 LEU CD1 C 13 22.87 0.20 . 1 . . . . 95 LEU CD1 . 7126 1 525 . 1 1 95 95 LEU CD2 C 13 24.05 0.20 . 1 . . . . 95 LEU CD2 . 7126 1 526 . 1 1 95 95 LEU N N 15 123.69 0.20 . 1 . . . . 95 LEU N . 7126 1 527 . 1 1 96 96 ILE H H 1 8.64 0.02 . 1 . . . . 96 ILE HN . 7126 1 528 . 1 1 96 96 ILE HG21 H 1 1.18 0.02 . 1 . . . . 96 ILE QG2 . 7126 1 529 . 1 1 96 96 ILE HG22 H 1 1.18 0.02 . 1 . . . . 96 ILE QG2 . 7126 1 530 . 1 1 96 96 ILE HG23 H 1 1.18 0.02 . 1 . . . . 96 ILE QG2 . 7126 1 531 . 1 1 96 96 ILE HD11 H 1 1.07 0.02 . 1 . . . . 96 ILE QD1 . 7126 1 532 . 1 1 96 96 ILE HD12 H 1 1.07 0.02 . 1 . . . . 96 ILE QD1 . 7126 1 533 . 1 1 96 96 ILE HD13 H 1 1.07 0.02 . 1 . . . . 96 ILE QD1 . 7126 1 534 . 1 1 96 96 ILE CA C 13 60.42 0.20 . 1 . . . . 96 ILE CA . 7126 1 535 . 1 1 96 96 ILE CB C 13 39.26 0.20 . 1 . . . . 96 ILE CB . 7126 1 536 . 1 1 96 96 ILE CG2 C 13 17.94 0.20 . 1 . . . . 96 ILE CG2 . 7126 1 537 . 1 1 96 96 ILE CD1 C 13 13.39 0.20 . 1 . . . . 96 ILE CD1 . 7126 1 538 . 1 1 96 96 ILE N N 15 122.69 0.20 . 1 . . . . 96 ILE N . 7126 1 539 . 1 1 97 97 TYR H H 1 10.25 0.02 . 1 . . . . 97 TYR HN . 7126 1 540 . 1 1 97 97 TYR CA C 13 55.86 0.20 . 1 . . . . 97 TYR CA . 7126 1 541 . 1 1 97 97 TYR CB C 13 43.77 0.20 . 1 . . . . 97 TYR CB . 7126 1 542 . 1 1 97 97 TYR N N 15 132.79 0.20 . 1 . . . . 97 TYR N . 7126 1 543 . 1 1 98 98 LYS H H 1 9.39 0.02 . 1 . . . . 98 LYS HN . 7126 1 544 . 1 1 98 98 LYS CA C 13 53.26 0.20 . 1 . . . . 98 LYS CA . 7126 1 545 . 1 1 98 98 LYS CB C 13 37.54 0.20 . 1 . . . . 98 LYS CB . 7126 1 546 . 1 1 98 98 LYS N N 15 119.88 0.20 . 1 . . . . 98 LYS N . 7126 1 547 . 1 1 99 99 THR H H 1 8.70 0.02 . 1 . . . . 99 THR HN . 7126 1 548 . 1 1 99 99 THR HG21 H 1 1.04 0.02 . 1 . . . . 99 THR QG2 . 7126 1 549 . 1 1 99 99 THR HG22 H 1 1.04 0.02 . 1 . . . . 99 THR QG2 . 7126 1 550 . 1 1 99 99 THR HG23 H 1 1.04 0.02 . 1 . . . . 99 THR QG2 . 7126 1 551 . 1 1 99 99 THR CA C 13 58.94 0.20 . 1 . . . . 99 THR CA . 7126 1 552 . 1 1 99 99 THR CB C 13 69.22 0.20 . 1 . . . . 99 THR CB . 7126 1 553 . 1 1 99 99 THR CG2 C 13 18.47 0.20 . 1 . . . . 99 THR CG2 . 7126 1 554 . 1 1 99 99 THR N N 15 119.54 0.20 . 1 . . . . 99 THR N . 7126 1 555 . 1 1 100 100 THR H H 1 8.98 0.02 . 1 . . . . 100 THR HN . 7126 1 556 . 1 1 100 100 THR HG21 H 1 1.04 0.02 . 1 . . . . 100 THR QG2 . 7126 1 557 . 1 1 100 100 THR HG22 H 1 1.04 0.02 . 1 . . . . 100 THR QG2 . 7126 1 558 . 1 1 100 100 THR HG23 H 1 1.04 0.02 . 1 . . . . 100 THR QG2 . 7126 1 559 . 1 1 100 100 THR CA C 13 59.80 0.20 . 1 . . . . 100 THR CA . 7126 1 560 . 1 1 100 100 THR CB C 13 68.20 0.20 . 1 . . . . 100 THR CB . 7126 1 561 . 1 1 100 100 THR CG2 C 13 16.56 0.20 . 1 . . . . 100 THR CG2 . 7126 1 562 . 1 1 100 100 THR N N 15 121.18 0.20 . 1 . . . . 100 THR N . 7126 1 563 . 1 1 101 101 ASP H H 1 8.24 0.02 . 1 . . . . 101 ASP HN . 7126 1 564 . 1 1 101 101 ASP CA C 13 50.69 0.20 . 1 . . . . 101 ASP CA . 7126 1 565 . 1 1 101 101 ASP CB C 13 39.02 0.20 . 1 . . . . 101 ASP CB . 7126 1 566 . 1 1 101 101 ASP N N 15 127.87 0.20 . 1 . . . . 101 ASP N . 7126 1 567 . 1 1 102 102 HIS H H 1 8.22 0.02 . 1 . . . . 102 HIS HN . 7126 1 568 . 1 1 102 102 HIS CA C 13 57.70 0.20 . 1 . . . . 102 HIS CA . 7126 1 569 . 1 1 102 102 HIS CB C 13 30.85 0.20 . 1 . . . . 102 HIS CB . 7126 1 570 . 1 1 102 102 HIS N N 15 122.68 0.20 . 1 . . . . 102 HIS N . 7126 1 571 . 1 1 103 103 TYR H H 1 7.12 0.02 . 1 . . . . 103 TYR HN . 7126 1 572 . 1 1 103 103 TYR CA C 13 57.31 0.20 . 1 . . . . 103 TYR CA . 7126 1 573 . 1 1 103 103 TYR CB C 13 34.82 0.20 . 1 . . . . 103 TYR CB . 7126 1 574 . 1 1 103 103 TYR N N 15 110.80 0.20 . 1 . . . . 103 TYR N . 7126 1 575 . 1 1 104 104 GLN H H 1 7.22 0.02 . 1 . . . . 104 GLN HN . 7126 1 576 . 1 1 104 104 GLN CA C 13 58.24 0.20 . 1 . . . . 104 GLN CA . 7126 1 577 . 1 1 104 104 GLN CB C 13 28.28 0.20 . 1 . . . . 104 GLN CB . 7126 1 578 . 1 1 104 104 GLN N N 15 123.74 0.20 . 1 . . . . 104 GLN N . 7126 1 579 . 1 1 105 105 THR H H 1 9.73 0.02 . 1 . . . . 105 THR HN . 7126 1 580 . 1 1 105 105 THR HG21 H 1 1.20 0.02 . 1 . . . . 105 THR QG2 . 7126 1 581 . 1 1 105 105 THR HG22 H 1 1.20 0.02 . 1 . . . . 105 THR QG2 . 7126 1 582 . 1 1 105 105 THR HG23 H 1 1.20 0.02 . 1 . . . . 105 THR QG2 . 7126 1 583 . 1 1 105 105 THR CA C 13 59.49 0.20 . 1 . . . . 105 THR CA . 7126 1 584 . 1 1 105 105 THR CB C 13 71.24 0.20 . 1 . . . . 105 THR CB . 7126 1 585 . 1 1 105 105 THR CG2 C 13 21.16 0.20 . 1 . . . . 105 THR CG2 . 7126 1 586 . 1 1 105 105 THR N N 15 118.09 0.20 . 1 . . . . 105 THR N . 7126 1 587 . 1 1 106 106 PHE H H 1 8.55 0.02 . 1 . . . . 106 PHE HN . 7126 1 588 . 1 1 106 106 PHE CA C 13 55.13 0.20 . 1 . . . . 106 PHE CA . 7126 1 589 . 1 1 106 106 PHE CB C 13 43.30 0.20 . 1 . . . . 106 PHE CB . 7126 1 590 . 1 1 106 106 PHE N N 15 121.98 0.20 . 1 . . . . 106 PHE N . 7126 1 591 . 1 1 107 107 THR H H 1 8.98 0.02 . 1 . . . . 107 THR HN . 7126 1 592 . 1 1 107 107 THR HG21 H 1 1.18 0.02 . 1 . . . . 107 THR QG2 . 7126 1 593 . 1 1 107 107 THR HG22 H 1 1.18 0.02 . 1 . . . . 107 THR QG2 . 7126 1 594 . 1 1 107 107 THR HG23 H 1 1.18 0.02 . 1 . . . . 107 THR QG2 . 7126 1 595 . 1 1 107 107 THR CA C 13 60.03 0.20 . 1 . . . . 107 THR CA . 7126 1 596 . 1 1 107 107 THR CB C 13 70.96 0.20 . 1 . . . . 107 THR CB . 7126 1 597 . 1 1 107 107 THR CG2 C 13 20.49 0.20 . 1 . . . . 107 THR CG2 . 7126 1 598 . 1 1 107 107 THR N N 15 120.88 0.20 . 1 . . . . 107 THR N . 7126 1 599 . 1 1 108 108 LYS H H 1 9.00 0.02 . 1 . . . . 108 LYS HN . 7126 1 600 . 1 1 108 108 LYS CA C 13 57.08 0.20 . 1 . . . . 108 LYS CA . 7126 1 601 . 1 1 108 108 LYS CB C 13 32.33 0.20 . 1 . . . . 108 LYS CB . 7126 1 602 . 1 1 108 108 LYS N N 15 134.61 0.20 . 1 . . . . 108 LYS N . 7126 1 603 . 1 1 109 109 ILE H H 1 9.02 0.02 . 1 . . . . 109 ILE HN . 7126 1 604 . 1 1 109 109 ILE HG21 H 1 0.82 0.02 . 1 . . . . 109 ILE QG2 . 7126 1 605 . 1 1 109 109 ILE HG22 H 1 0.82 0.02 . 1 . . . . 109 ILE QG2 . 7126 1 606 . 1 1 109 109 ILE HG23 H 1 0.82 0.02 . 1 . . . . 109 ILE QG2 . 7126 1 607 . 1 1 109 109 ILE HD11 H 1 0.86 0.02 . 1 . . . . 109 ILE QD1 . 7126 1 608 . 1 1 109 109 ILE HD12 H 1 0.86 0.02 . 1 . . . . 109 ILE QD1 . 7126 1 609 . 1 1 109 109 ILE HD13 H 1 0.86 0.02 . 1 . . . . 109 ILE QD1 . 7126 1 610 . 1 1 109 109 ILE CA C 13 61.28 0.20 . 1 . . . . 109 ILE CA . 7126 1 611 . 1 1 109 109 ILE CB C 13 38.56 0.20 . 1 . . . . 109 ILE CB . 7126 1 612 . 1 1 109 109 ILE CG2 C 13 16.98 0.20 . 1 . . . . 109 ILE CG2 . 7126 1 613 . 1 1 109 109 ILE CD1 C 13 12.68 0.20 . 1 . . . . 109 ILE CD1 . 7126 1 614 . 1 1 109 109 ILE N N 15 126.20 0.20 . 1 . . . . 109 ILE N . 7126 1 615 . 1 1 110 110 ARG H H 1 8.14 0.02 . 1 . . . . 110 ARG HN . 7126 1 616 . 1 1 110 110 ARG CA C 13 56.35 0.20 . 1 . . . . 110 ARG CA . 7126 1 617 . 1 1 110 110 ARG CB C 13 32.25 0.20 . 1 . . . . 110 ARG CB . 7126 1 618 . 1 1 110 110 ARG N N 15 131.54 0.20 . 1 . . . . 110 ARG N . 7126 1 stop_ save_ ######################### # Other kinds of data # ######################### save_relax_rate_RQ_Dz_com_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_com_500 _Other_data_type_list.Entry_ID 7126 _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 ; barnase-barstar complex; 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 12.048 0.361 2 3 VAL CG1 25.510 0.765 3 4 ILE CG2 14.294 0.599 4 6 THR CG2 18.990 0.962 5 10 VAL CG1 23.004 2.002 6 11 ALA CB 29.931 1.295 7 14 LEU CD1 35.211 7.322 8 14 LEU CD2 11.098 0.647 9 16 THR CG2 24.752 0.854 10 20 LEU CD1 33.715 7.313 11 20 LEU CD2 31.918 4.122 12 25 ILE CG2 20.859 0.626 13 25 ILE CD1 14.930 0.812 14 26 THR CG2 15.485 0.868 15 30 ALA CB 31.606 1.867 16 32 ALA CB 15.442 0.463 17 33 LEU CD1 22.302 1.425 18 33 LEU CD2 16.722 1.013 19 36 VAL CG1 19.920 0.598 20 37 ALA CB 31.626 2.523 21 42 LEU CD1 23.787 13.025 22 42 LEU CD2 20.916 1.473 23 43 ALA CB 20.851 0.713 24 45 VAL CG1 12.599 0.528 25 45 VAL CG2 17.050 0.622 26 46 ALA CB 26.371 2.160 27 51 ILE CG2 23.234 2.487 28 51 ILE CD1 11.587 0.459 29 55 ILE CG2 29.682 0.890 30 55 ILE CD1 15.657 0.470 31 63 LEU CD1 21.427 1.608 32 63 LEU CD2 26.603 1.720 33 70 THR CG2 2.064 3.719 34 74 ALA CB 13.864 1.363 35 76 ILE CG2 22.821 2.386 36 76 ILE CD1 6.373 0.840 37 79 THR CG2 28.474 0.854 38 88 ILE CD1 6.402 0.527 39 89 LEU CD1 15.763 0.473 40 89 LEU CD2 31.656 1.197 41 95 LEU CD1 18.238 0.547 42 95 LEU CD2 37.078 1.112 43 96 ILE CG2 14.843 1.515 44 96 ILE CD1 16.332 0.490 45 99 THR CG2 4.664 3.361 46 105 THR CG2 30.628 0.919 47 107 THR CG2 34.153 1.025 48 109 ILE CG2 20.387 0.612 ; 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 7126 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 . . 7126 1 stop_ save_ save_relax_rate_RQ_Dz_com_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_com_600 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 2 _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 ; barnase-barstar complex; 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 11.678 0.350 2 3 VAL CG1 23.010 0.690 3 4 ILE CG2 13.009 0.747 4 6 THR CG2 21.711 4.732 5 10 VAL CG1 22.272 2.222 6 11 ALA CB 25.820 1.603 7 14 LEU CD1 50.125 6.806 8 14 LEU CD2 7.657 1.274 9 16 THR CG2 22.563 1.146 10 20 LEU CD1 62.422 32.848 11 20 LEU CD2 34.483 6.986 12 25 ILE CG2 20.109 1.210 13 25 ILE CD1 13.827 0.942 14 26 THR CG2 12.633 2.652 15 30 ALA CB 29.438 2.582 16 32 ALA CB 14.403 0.531 17 33 LEU CD1 24.096 1.580 18 33 LEU CD2 16.377 0.869 19 36 VAL CG1 19.670 0.590 20 37 ALA CB 27.375 1.472 21 42 LEU CD1 27.435 20.450 22 42 LEU CD2 25.608 2.140 23 43 ALA CB 17.947 0.872 24 45 VAL CG1 11.707 0.568 25 45 VAL CG2 15.793 1.013 26 46 ALA CB 24.414 1.790 27 51 ILE CG2 22.306 2.009 28 51 ILE CD1 10.543 1.078 29 55 ILE CG2 29.112 0.942 30 55 ILE CD1 13.810 0.414 31 63 LEU CD1 20.881 4.274 32 63 LEU CD2 32.595 4.442 33 70 THR CG2 11.391 2.733 34 74 ALA CB 13.326 2.364 35 76 ILE CG2 16.010 1.594 36 76 ILE CD1 4.318 1.030 37 79 THR CG2 28.161 0.845 38 88 ILE CD1 5.571 1.231 39 89 LEU CD1 14.166 1.481 40 89 LEU CD2 27.871 0.836 41 95 LEU CD1 18.212 0.546 42 95 LEU CD2 36.232 1.087 43 96 ILE CG2 15.051 1.355 44 96 ILE CD1 14.337 0.839 45 105 THR CG2 27.174 0.865 46 107 THR CG2 27.137 0.957 47 109 ILE CG2 18.152 0.681 ; 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 7126 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 . . 7126 2 stop_ save_ save_relax_rate_RQ_Dz_com_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_Dz_com_800 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 3 _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 ; barnase-barstar complex; 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 10.578 0.317 2 3 VAL CG1 20.354 0.611 3 4 ILE CG2 10.233 0.307 4 6 THR CG2 7.231 3.846 5 10 VAL CG1 18.720 0.562 6 11 ALA CB 27.427 1.389 7 14 LEU CD1 36.166 7.428 8 14 LEU CD2 6.944 1.067 9 16 THR CG2 22.686 1.698 10 20 LEU CD1 33.456 7.085 11 20 LEU CD2 35.112 1.053 12 25 ILE CG2 18.622 0.559 13 25 ILE CD1 11.320 0.340 14 26 THR CG2 13.939 1.914 15 30 ALA CB 29.138 1.946 16 32 ALA CB 10.877 0.386 17 33 LEU CD1 20.387 1.293 18 33 LEU CD2 14.686 0.680 19 36 VAL CG1 16.518 0.545 20 37 ALA CB 30.469 0.986 21 42 LEU CD1 22.311 2.635 22 42 LEU CD2 20.747 0.631 23 43 ALA CB 15.793 0.706 24 45 VAL CG1 9.074 0.293 25 45 VAL CG2 13.414 0.513 26 46 ALA CB 21.345 1.101 27 51 ILE CG2 18.776 1.357 28 51 ILE CD1 7.800 0.374 29 55 ILE CG2 28.137 0.844 30 55 ILE CD1 11.575 0.347 31 63 LEU CD1 19.399 2.761 32 63 LEU CD2 24.802 1.292 33 70 THR CG2 4.167 2.137 34 74 ALA CB 9.775 0.779 35 76 ILE CG2 20.333 1.261 36 76 ILE CD1 2.377 0.744 37 79 THR CG2 21.939 0.672 38 88 ILE CD1 4.167 0.740 39 89 LEU CD1 14.059 0.422 40 89 LEU CD2 27.005 0.810 41 95 LEU CD1 16.000 0.480 42 95 LEU CD2 34.928 1.048 43 96 ILE CG2 11.312 0.594 44 96 ILE CD1 11.509 0.345 45 99 THR CG2 1.719 2.291 46 105 THR CG2 26.961 1.260 47 107 THR CG2 25.138 0.754 48 109 ILE CG2 15.758 0.473 ; 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 7126 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 . . 7126 3 stop_ save_ save_relax_rate_RQ_D+_com_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_com_500 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 4 _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 ; barnase-barstar complex; 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 28.177 0.845 2 3 VAL CG1 77.821 2.335 3 4 ILE CG2 147.580 4.427 4 6 THR CG2 177.054 5.312 5 10 VAL CG1 191.644 7.169 6 11 ALA CB 198.570 12.764 7 14 LEU CD1 207.555 28.066 8 14 LEU CD2 154.991 9.727 9 16 THR CG2 187.970 6.332 10 20 LEU CD1 200.280 24.144 11 20 LEU CD2 210.393 13.346 12 25 ILE CG2 165.700 5.511 13 25 ILE CD1 148.280 4.448 14 26 THR CG2 174.764 6.811 15 30 ALA CB 191.498 10.308 16 32 ALA CB 179.921 5.398 17 33 LEU CD1 157.654 5.379 18 33 LEU CD2 143.968 6.461 19 36 VAL CG1 158.153 4.745 20 37 ALA CB 192.382 10.555 21 42 LEU CD1 157.778 22.621 22 42 LEU CD2 170.678 5.120 23 43 ALA CB 171.792 6.006 24 45 VAL CG1 141.303 5.079 25 45 VAL CG2 164.474 4.934 26 46 ALA CB 200.602 6.994 27 51 ILE CG2 195.886 11.105 28 51 ILE CD1 113.869 3.416 29 55 ILE CG2 148.699 4.461 30 55 ILE CD1 54.915 1.647 31 63 LEU CD1 159.286 11.341 32 63 LEU CD2 169.434 8.940 33 70 THR CG2 13.207 15.369 34 74 ALA CB 207.469 9.233 35 76 ILE CG2 181.422 13.886 36 76 ILE CD1 174.551 7.376 37 79 THR CG2 114.129 4.026 38 88 ILE CD1 166.778 8.013 39 89 LEU CD1 122.354 3.671 40 89 LEU CD2 148.104 4.443 41 95 LEU CD1 83.126 2.494 42 95 LEU CD2 104.822 3.145 43 96 ILE CG2 161.186 9.304 44 96 ILE CD1 103.864 3.116 45 99 THR CG2 26.831 29.869 46 105 THR CG2 120.322 3.610 47 107 THR CG2 129.282 3.878 48 109 ILE CG2 128.816 3.864 ; 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 8 '13C HSQC-RQ(D+)' 1 $sample_1 isotropic 7126 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 . . 7126 4 stop_ save_ save_relax_rate_RQ_D+_com_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_com_600 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 5 _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 ; barnase-barstar complex; 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 26.123 0.784 2 3 VAL CG1 76.453 2.294 3 4 ILE CG2 153.186 4.596 4 6 THR CG2 168.379 36.403 5 10 VAL CG1 187.021 15.747 6 11 ALA CB 183.554 7.304 7 14 LEU CD1 197.707 65.316 8 14 LEU CD2 154.273 7.659 9 16 THR CG2 200.602 18.515 10 20 LEU CD1 232.992 161.172 11 20 LEU CD2 188.786 15.446 12 25 ILE CG2 164.908 4.947 13 25 ILE CD1 161.499 5.287 14 26 THR CG2 119.204 18.046 15 30 ALA CB 191.022 5.731 16 32 ALA CB 166.500 6.556 17 33 LEU CD1 139.938 8.287 18 33 LEU CD2 139.626 4.189 19 36 VAL CG1 139.821 5.603 20 37 ALA CB 179.340 16.541 21 42 LEU CD1 197.355 48.531 22 42 LEU CD2 172.206 13.769 23 43 ALA CB 179.986 5.400 24 45 VAL CG1 142.796 6.492 25 45 VAL CG2 165.673 8.940 26 46 ALA CB 198.649 11.645 27 51 ILE CG2 163.185 14.803 28 51 ILE CD1 115.969 5.249 29 55 ILE CG2 150.263 4.508 30 55 ILE CD1 51.733 1.552 31 63 LEU CD1 151.286 34.331 32 63 LEU CD2 143.637 25.377 33 70 THR CG2 5.519 24.317 34 74 ALA CB 212.224 9.616 35 76 ILE CG2 185.185 9.770 36 76 ILE CD1 196.580 7.091 37 79 THR CG2 112.587 7.916 38 88 ILE CD1 165.399 11.761 39 89 LEU CD1 123.062 4.268 40 89 LEU CD2 146.800 4.404 41 95 LEU CD1 80.192 3.335 42 95 LEU CD2 103.093 3.311 43 96 ILE CG2 164.908 10.032 44 96 ILE CD1 103.423 3.551 45 99 THR CG2 17.403 41.010 46 105 THR CG2 120.978 5.105 47 107 THR CG2 135.226 10.216 48 109 ILE CG2 129.836 3.895 ; 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 8 '13C HSQC-RQ(D+)' 1 $sample_1 isotropic 7126 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 . . 7126 5 stop_ save_ save_relax_rate_RQ_D+_com_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+_com_800 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 6 _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 ; barnase-barstar complex; 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 26.774 4.004 2 3 VAL CG1 70.423 2.113 3 4 ILE CG2 138.179 4.145 4 6 THR CG2 217.770 48.040 5 10 VAL CG1 168.890 5.067 6 11 ALA CB 187.547 6.067 7 14 LEU CD1 201.450 12.268 8 14 LEU CD2 146.929 7.968 9 16 THR CG2 186.081 10.308 10 20 LEU CD1 242.660 35.283 11 20 LEU CD2 167.112 8.311 12 25 ILE CG2 162.707 4.881 13 25 ILE CD1 149.723 4.492 14 26 THR CG2 131.891 32.425 15 30 ALA CB 180.766 8.382 16 32 ALA CB 169.291 5.333 17 33 LEU CD1 137.988 5.168 18 33 LEU CD2 123.503 3.705 19 36 VAL CG1 156.274 4.688 20 37 ALA CB 173.280 8.068 21 42 LEU CD1 147.167 13.686 22 42 LEU CD2 146.908 4.407 23 43 ALA CB 162.311 5.638 24 45 VAL CG1 137.250 4.117 25 45 VAL CG2 158.983 4.769 26 46 ALA CB 191.534 6.343 27 51 ILE CG2 171.380 7.316 28 51 ILE CD1 111.371 3.341 29 55 ILE CG2 147.275 4.418 30 55 ILE CD1 50.787 1.524 31 63 LEU CD1 139.782 13.562 32 63 LEU CD2 142.857 11.618 33 70 THR CG2 2.690 13.332 34 74 ALA CB 185.839 11.131 35 76 ILE CG2 180.505 9.149 36 76 ILE CD1 181.917 5.458 37 79 THR CG2 99.108 5.637 38 88 ILE CD1 162.443 5.499 39 89 LEU CD1 121.640 3.649 40 89 LEU CD2 131.544 3.946 41 95 LEU CD1 78.678 2.360 42 95 LEU CD2 105.876 3.176 43 96 ILE CG2 151.676 5.988 44 96 ILE CD1 102.470 3.763 45 99 THR CG2 23.288 7.842 46 105 THR CG2 106.180 3.185 47 107 THR CG2 109.445 6.188 48 109 ILE CG2 122.220 3.667 ; 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 8 '13C HSQC-RQ(D+)' 1 $sample_1 isotropic 7126 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 . . 7126 6 stop_ save_ save_relax_rate_RQ_3Dz2-2_com_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_com_500 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 7 _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 ; barnase-barstar complex; 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 8.795 0.264 2 3 VAL CG1 21.155 0.635 3 4 ILE CG2 13.344 0.400 4 6 THR CG2 15.352 0.759 5 10 VAL CG1 20.665 1.524 6 11 ALA CB 19.350 1.218 7 14 LEU CD1 20.429 6.026 8 14 LEU CD2 10.207 0.802 9 16 THR CG2 21.436 0.643 10 20 LEU CD1 38.521 10.700 11 20 LEU CD2 22.487 3.838 12 25 ILE CG2 16.745 1.097 13 25 ILE CD1 13.127 0.640 14 26 THR CG2 13.390 0.533 15 30 ALA CB 23.838 2.610 16 32 ALA CB 13.330 0.400 17 33 LEU CD1 18.825 0.838 18 33 LEU CD2 16.445 0.889 19 36 VAL CG1 17.702 0.934 20 37 ALA CB 27.322 2.991 21 42 LEU CD1 20.627 8.812 22 42 LEU CD2 18.875 1.999 23 43 ALA CB 16.402 0.800 24 45 VAL CG1 11.953 0.666 25 45 VAL CG2 15.941 0.478 26 46 ALA CB 22.640 1.741 27 51 ILE CG2 18.889 0.989 28 51 ILE CD1 11.570 0.410 29 55 ILE CG2 24.438 1.208 30 55 ILE CD1 12.922 0.388 31 63 LEU CD1 14.968 2.469 32 63 LEU CD2 21.317 2.803 33 70 THR CG2 2.215 2.975 34 74 ALA CB 14.712 1.521 35 76 ILE CG2 19.940 1.579 36 76 ILE CD1 7.435 0.879 37 79 THR CG2 25.304 0.833 38 88 ILE CD1 7.855 0.416 39 89 LEU CD1 14.767 0.443 40 89 LEU CD2 24.851 1.810 41 95 LEU CD1 13.250 0.398 42 95 LEU CD2 22.810 0.870 43 96 ILE CG2 15.103 1.142 44 96 ILE CD1 16.455 0.494 45 99 THR CG2 4.219 3.160 46 105 THR CG2 26.504 0.823 47 107 THR CG2 29.061 0.872 48 109 ILE CG2 18.116 0.543 ; 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 7126 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 . . 7126 7 stop_ save_ save_relax_rate_RQ_3Dz2-2_com_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_com_600 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 8 _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 ; barnase-barstar complex; 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 8.613 0.258 2 3 VAL CG1 18.744 0.572 3 4 ILE CG2 10.985 0.484 4 6 THR CG2 16.762 2.840 5 10 VAL CG1 17.649 2.865 6 11 ALA CB 22.232 4.967 7 14 LEU CD1 23.832 11.422 8 14 LEU CD2 9.328 2.212 9 16 THR CG2 25.767 3.421 10 20 LEU CD1 51.600 318.171 11 20 LEU CD2 25.840 9.421 12 25 ILE CG2 16.920 1.207 13 25 ILE CD1 13.351 1.378 14 26 THR CG2 12.938 2.504 15 30 ALA CB 25.860 4.268 16 32 ALA CB 10.317 1.229 17 33 LEU CD1 15.662 1.844 18 33 LEU CD2 14.219 0.886 19 36 VAL CG1 13.060 1.081 20 37 ALA CB 23.441 5.797 21 42 LEU CD1 32.373 13.624 22 42 LEU CD2 17.039 1.519 23 43 ALA CB 12.492 1.131 24 45 VAL CG1 10.586 1.153 25 45 VAL CG2 13.428 1.562 26 46 ALA CB 17.924 2.495 27 51 ILE CG2 16.878 4.914 28 51 ILE CD1 9.025 1.611 29 55 ILE CG2 18.947 1.134 30 55 ILE CD1 11.976 0.359 31 63 LEU CD1 17.740 6.124 32 63 LEU CD2 25.183 5.954 33 70 THR CG2 6.523 2.999 34 74 ALA CB 11.671 2.587 35 76 ILE CG2 16.731 4.283 36 76 ILE CD1 4.117 1.106 37 79 THR CG2 24.468 1.108 38 88 ILE CD1 7.013 1.643 39 89 LEU CD1 11.932 0.837 40 89 LEU CD2 19.901 1.539 41 95 LEU CD1 12.857 0.386 42 95 LEU CD2 20.517 2.019 43 96 ILE CG2 10.842 1.321 44 96 ILE CD1 15.065 0.711 45 99 THR CG2 4.632 5.239 46 105 THR CG2 22.630 0.833 47 107 THR CG2 27.233 2.121 48 109 ILE CG2 15.466 0.464 ; 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 7126 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 . . 7126 8 stop_ save_ save_relax_rate_RQ_3Dz2-2_com_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_3Dz2-2_com_800 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 9 _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 ; barnase-barstar complex; 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 7.496 0.225 2 3 VAL CG1 15.765 0.473 3 4 ILE CG2 8.889 0.267 4 6 THR CG2 11.457 2.829 5 10 VAL CG1 13.466 0.875 6 11 ALA CB 15.883 1.070 7 14 LEU CD1 29.257 6.160 8 14 LEU CD2 7.153 0.546 9 16 THR CG2 16.276 0.922 10 20 LEU CD1 13.827 6.407 11 20 LEU CD2 19.444 2.735 12 25 ILE CG2 12.439 0.566 13 25 ILE CD1 8.382 0.285 14 26 THR CG2 11.629 2.126 15 30 ALA CB 20.105 1.880 16 32 ALA CB 8.584 0.258 17 33 LEU CD1 15.394 0.516 18 33 LEU CD2 10.557 0.317 19 36 VAL CG1 11.472 0.400 20 37 ALA CB 18.362 1.552 21 42 LEU CD1 17.895 1.916 22 42 LEU CD2 13.648 0.595 23 43 ALA CB 11.378 0.612 24 45 VAL CG1 6.887 0.368 25 45 VAL CG2 9.756 0.309 26 46 ALA CB 17.059 0.738 27 51 ILE CG2 10.477 1.635 28 51 ILE CD1 7.770 0.332 29 55 ILE CG2 18.918 0.568 30 55 ILE CD1 10.004 0.300 31 63 LEU CD1 11.177 1.382 32 63 LEU CD2 17.538 1.125 33 70 THR CG2 1.758 1.922 34 74 ALA CB 7.231 0.488 35 76 ILE CG2 13.759 0.853 36 76 ILE CD1 4.167 0.345 37 79 THR CG2 16.480 0.494 38 88 ILE CD1 3.671 0.527 39 89 LEU CD1 9.862 0.373 40 89 LEU CD2 18.625 0.757 41 95 LEU CD1 10.871 0.326 42 95 LEU CD2 21.825 0.661 43 96 ILE CG2 7.862 0.886 44 96 ILE CD1 10.960 0.335 45 99 THR CG2 3.854 1.143 46 105 THR CG2 17.498 1.684 47 107 THR CG2 21.786 1.160 48 109 ILE CG2 12.893 0.387 ; 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 7126 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 . . 7126 9 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_com_500 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_com_500 _Other_data_type_list.Entry_ID 7126 _Other_data_type_list.ID 10 _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 ; barnase-barstar complex; 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 21.088 0.633 2 3 VAL CG1 61.843 1.855 3 4 ILE CG2 141.483 4.244 4 6 THR CG2 155.376 5.130 5 10 VAL CG1 166.113 14.600 6 11 ALA CB 183.486 13.763 7 14 LEU CD1 73.965 38.279 8 14 LEU CD2 140.984 15.706 9 16 THR CG2 161.134 5.585 10 20 LEU CD1 222.618 99.266 11 20 LEU CD2 141.263 25.682 12 25 ILE CG2 150.807 4.790 13 25 ILE CD1 158.730 4.762 14 26 THR CG2 173.250 10.217 15 30 ALA CB 233.536 15.953 16 32 ALA CB 176.367 5.291 17 33 LEU CD1 128.783 5.801 18 33 LEU CD2 131.079 4.505 19 36 VAL CG1 143.369 4.301 20 37 ALA CB 167.813 15.030 21 42 LEU CD1 362.845 132.446 22 42 LEU CD2 147.406 19.945 23 43 ALA CB 151.515 6.357 24 45 VAL CG1 134.264 6.403 25 45 VAL CG2 151.929 4.558 26 46 ALA CB 192.382 10.711 27 51 ILE CG2 191.608 11.528 28 51 ILE CD1 109.039 3.271 29 55 ILE CG2 133.905 5.126 30 55 ILE CD1 47.416 1.422 31 63 LEU CD1 127.113 12.524 32 63 LEU CD2 152.788 22.028 33 70 THR CG2 19.179 18.190 34 74 ALA CB 208.420 13.505 35 76 ILE CG2 184.026 16.178 36 76 ILE CD1 170.097 7.690 37 79 THR CG2 88.183 3.562 38 88 ILE CD1 162.920 5.659 39 89 LEU CD1 112.562 3.672 40 89 LEU CD2 121.153 9.958 41 95 LEU CD1 69.109 2.073 42 95 LEU CD2 86.806 2.604 43 96 ILE CG2 160.077 7.090 44 96 ILE CD1 93.897 3.697 45 99 THR CG2 13.275 14.445 46 105 THR CG2 97.656 3.218 47 107 THR CG2 106.383 4.385 48 109 ILE CG2 116.672 3.580 ; 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 7126 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 . . 7126 10 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_com_600 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_com_600 _Other_data_type_list.Entry_ID 7126 _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 ; barnase-barstar complex; 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 22.573 0.677 2 3 VAL CG1 60.350 1.810 3 4 ILE CG2 139.159 4.175 4 6 THR CG2 237.586 22.494 5 10 VAL CG1 180.701 16.219 6 11 ALA CB 162.813 14.529 7 14 LEU CD1 278.629 96.810 8 14 LEU CD2 161.917 4.858 9 16 THR CG2 168.776 13.300 10 20 LEU CD1 280.978 210.872 11 20 LEU CD2 117.440 17.750 12 25 ILE CG2 170.882 5.126 13 25 ILE CD1 137.817 4.135 14 26 THR CG2 86.806 24.098 15 30 ALA CB 186.637 16.438 16 32 ALA CB 174.155 5.863 17 33 LEU CD1 120.948 12.989 18 33 LEU CD2 127.861 5.621 19 36 VAL CG1 134.391 9.290 20 37 ALA CB 180.930 21.386 21 42 LEU CD1 127.405 47.105 22 42 LEU CD2 155.015 13.267 23 43 ALA CB 165.399 11.471 24 45 VAL CG1 137.817 6.874 25 45 VAL CG2 173.160 5.195 26 46 ALA CB 187.829 16.924 27 51 ILE CG2 229.043 54.559 28 51 ILE CD1 104.351 3.219 29 55 ILE CG2 128.899 7.779 30 55 ILE CD1 47.125 1.414 31 63 LEU CD1 179.565 36.855 32 63 LEU CD2 177.936 15.489 33 70 THR CG2 13.770 19.986 34 74 ALA CB 182.782 12.829 35 76 ILE CG2 157.183 18.523 36 76 ILE CD1 157.257 10.107 37 79 THR CG2 93.633 3.306 38 88 ILE CD1 168.322 11.987 39 89 LEU CD1 101.451 5.555 40 89 LEU CD2 112.070 6.256 41 95 LEU CD1 74.627 2.239 42 95 LEU CD2 101.410 6.058 43 96 ILE CG2 148.987 10.024 44 96 ILE CD1 105.407 3.505 45 99 THR CG2 4.960 27.237 46 105 THR CG2 102.249 12.975 47 107 THR CG2 103.359 12.051 48 109 ILE CG2 128.800 4.013 ; 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 7126 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 . . 7126 11 stop_ save_ save_relax_rate_RQ_D+Dz+DzD+_com_800 _Other_data_type_list.Sf_category 'other_data_types' _Other_data_type_list.Sf_framecode relax_rate_RQ_D+Dz+DzD+_com_800 _Other_data_type_list.Entry_ID 7126 _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 ; barnase-barstar complex; 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 21.044 0.631 2 3 VAL CG1 61.843 1.855 3 4 ILE CG2 135.777 4.073 4 6 THR CG2 145.285 41.688 5 10 VAL CG1 164.096 5.305 6 11 ALA CB 184.809 14.167 7 14 LEU CD1 139.140 28.633 8 14 LEU CD2 138.007 4.140 9 16 THR CG2 187.441 5.623 10 20 LEU CD1 226.142 73.795 11 20 LEU CD2 169.062 14.963 12 25 ILE CG2 164.528 7.071 13 25 ILE CD1 148.965 5.568 14 26 THR CG2 206.526 31.086 15 30 ALA CB 172.147 7.201 16 32 ALA CB 168.691 5.061 17 33 LEU CD1 122.609 11.604 18 33 LEU CD2 119.133 4.337 19 36 VAL CG1 159.872 4.796 20 37 ALA CB 158.705 11.563 21 42 LEU CD1 125.834 11.871 22 42 LEU CD2 139.684 5.052 23 43 ALA CB 156.838 4.705 24 45 VAL CG1 136.129 4.084 25 45 VAL CG2 159.668 4.790 26 46 ALA CB 192.086 11.040 27 51 ILE CG2 160.720 19.562 28 51 ILE CD1 106.781 3.203 29 55 ILE CG2 137.438 6.101 30 55 ILE CD1 45.956 1.379 31 63 LEU CD1 152.207 30.858 32 63 LEU CD2 126.711 15.553 33 70 THR CG2 4.072 6.897 34 74 ALA CB 212.179 8.824 35 76 ILE CG2 188.147 6.496 36 76 ILE CD1 173.310 7.170 37 79 THR CG2 89.928 3.050 38 88 ILE CD1 163.479 4.904 39 89 LEU CD1 112.714 3.381 40 89 LEU CD2 125.455 4.443 41 95 LEU CD1 72.886 2.187 42 95 LEU CD2 91.324 2.740 43 96 ILE CG2 167.001 5.935 44 96 ILE CD1 100.281 3.008 45 99 THR CG2 10.915 14.057 46 105 THR CG2 89.365 10.222 47 107 THR CG2 98.522 10.677 48 109 ILE CG2 115.929 3.478 ; 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 7126 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 . . 7126 12 stop_ save_ ###################### # Order parameters # ###################### save_S2_com _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_com _Order_parameter_list.Entry_ID 7126 _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 barnase-barstar complex' _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 7126 1 6 '13C HSQC-RQ(D+z+Dz+)' 1 $sample_1 isotropic 7126 1 7 '13C HSQC-RQ(Dz)' 1 $sample_1 isotropic 7126 1 8 '13C HSQC-RQ(D+)' 1 $sample_1 isotropic 7126 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 . . 7126 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 0.180 0.014 0.0250 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 2 . 1 1 3 3 VAL CG1 C 13 0.612 0.018 0.0460 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 3 . 1 1 4 4 ILE CG2 C 13 0.855 0.027 0.0220 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 4 . 1 1 10 10 VAL CG1 C 13 1.053 0.058 0.0430 0.0015 . . . . . . . . . . . . . . . . . . . . . 7126 1 5 . 1 1 11 11 ALA CB C 13 0.630 0.117 0.0680 0.0025 . . . . . . . . . . . . . . . . . . . . . 7126 1 6 . 1 1 14 14 LEU CD2 C 13 0.810 0.095 0.0160 0.0035 . . . . . . . . . . . . . . . . . . . . . 7126 1 7 . 1 1 20 20 LEU CD1 C 13 1.215 0.450 0.0760 0.0140 . . . . . . . . . . . . . . . . . . . . . 7126 1 8 . 1 1 25 25 ILE CG2 C 13 0.792 0.081 0.0440 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 9 . 1 1 30 30 ALA CB C 13 0.927 0.221 0.0720 0.0060 . . . . . . . . . . . . . . . . . . . . . 7126 1 10 . 1 1 32 32 ALA CB C 13 0.891 0.040 0.0260 0.0015 . . . . . . . . . . . . . . . . . . . . . 7126 1 11 . 1 1 33 33 LEU CD1 C 13 0.747 0.081 0.0520 0.0030 . . . . . . . . . . . . . . . . . . . . . 7126 1 12 . 1 1 33 33 LEU CD2 C 13 0.837 0.059 0.0310 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 13 . 1 1 37 37 ALA CB C 13 0.828 0.180 0.0730 0.0030 . . . . . . . . . . . . . . . . . . . . . 7126 1 14 . 1 1 42 42 LEU CD1 C 13 1.116 0.211 0.0510 0.0075 . . . . . . . . . . . . . . . . . . . . . 7126 1 15 . 1 1 42 42 LEU CD2 C 13 0.783 0.126 0.0500 0.0025 . . . . . . . . . . . . . . . . . . . . . 7126 1 16 . 1 1 43 43 ALA CB C 13 0.873 0.068 0.0380 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 17 . 1 1 45 45 VAL CG1 C 13 0.801 0.027 0.0190 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 18 . 1 1 45 45 VAL CG2 C 13 0.936 0.045 0.0290 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 19 . 1 1 46 46 ALA CB C 13 1.143 0.063 0.0530 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 20 . 1 1 51 51 ILE CG2 C 13 0.954 0.090 0.0440 0.0035 . . . . . . . . . . . . . . . . . . . . . 7126 1 21 . 1 1 51 51 ILE CD1 C 13 0.738 0.023 0.0160 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 22 . 1 1 55 55 ILE CG2 C 13 0.738 0.063 0.0690 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 23 . 1 1 55 55 ILE CD1 C 13 0.450 0.018 0.0260 0.0015 . . . . . . . . . . . . . . . . . . . . . 7126 1 24 . 1 1 63 63 LEU CD1 C 13 0.603 0.158 0.0460 0.0040 . . . . . . . . . . . . . . . . . . . . . 7126 1 25 . 1 1 63 63 LEU CD2 C 13 0.828 0.167 0.0610 0.0040 . . . . . . . . . . . . . . . . . . . . . 7126 1 26 . 1 1 74 74 ALA CB C 13 1.080 0.104 0.0190 0.0030 . . . . . . . . . . . . . . . . . . . . . 7126 1 27 . 1 1 76 76 ILE CG2 C 13 1.008 0.140 0.0440 0.0045 . . . . . . . . . . . . . . . . . . . . . 7126 1 28 . 1 1 76 76 ILE CD1 C 13 0.873 0.090 0.0040 0.0030 . . . . . . . . . . . . . . . . . . . . . 7126 1 29 . 1 1 88 88 ILE CG2 C 13 0.621 0.036 0.0350 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 30 . 1 1 88 88 ILE CD1 C 13 0.810 0.018 0.0060 0.0005 . . . . . . . . . . . . . . . . . . . . . 7126 1 31 . 1 1 89 89 LEU CD1 C 13 0.702 0.027 0.0300 0.0015 . . . . . . . . . . . . . . . . . . . . . 7126 1 32 . 1 1 89 89 LEU CD2 C 13 0.846 0.085 0.0640 0.0025 . . . . . . . . . . . . . . . . . . . . . 7126 1 33 . 1 1 95 95 LEU CD1 C 13 0.423 0.032 0.0390 0.0010 . . . . . . . . . . . . . . . . . . . . . 7126 1 34 . 1 1 96 96 ILE CG2 C 13 0.918 0.072 0.0240 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 35 . 1 1 99 99 THR CG2 C 13 0.252 0.054 0.0030 0.0035 . . . . . . . . . . . . . . . . . . . . . 7126 1 36 . 1 1 105 105 THR CG2 C 13 0.873 0.041 0.0580 0.0020 . . . . . . . . . . . . . . . . . . . . . 7126 1 37 . 1 1 107 107 THR CG2 C 13 1.044 0.049 0.0560 0.0030 . . . . . . . . . . . . . . . . . . . . . 7126 1 38 . 1 1 109 109 ILE CG2 C 13 0.855 0.032 0.0360 0.0015 . . . . . . . . . . . . . . . . . . . . . 7126 1 stop_ save_