data_5293 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5293 _Entry.Title ; NMR Identification and Characterization of the Flexible Regions in the 160 KD Molten Globule-like Aggregate of Barstar at Low pH ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-02-18 _Entry.Accession_date 2002-02-18 _Entry.Last_release_date 2002-10-31 _Entry.Original_release_date 2002-10-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 Juhi Juneja . . . 5293 2 Neel Bhavesh . S . 5293 3 Jayant Udgaonkar . B . 5293 4 Ramakrishna Hosur . V . 5293 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5293 coupling_constants 1 5293 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 131 5293 '13C chemical shifts' 47 5293 '15N chemical shifts' 21 5293 'coupling constants' 17 5293 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 1 . . 2002-10-31 2002-02-18 original author . 5293 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5293 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22142190 _Citation.DOI . _Citation.PubMed_ID 12146954 _Citation.Full_citation . _Citation.Title ; NMR Identification and Characterization of the Flexible Regions in the 160 kDa Molten Globule-like Aggregate of Barstar at low pH ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 41 _Citation.Journal_issue 31 _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 9885 _Citation.Page_last 9899 _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 Juhi Juneja . . . 5293 1 2 Neel Bhavesh . S. . 5293 1 3 Jayant Udgaonkar . B. . 5293 1 4 Ramakrishna Hosur . V. . 5293 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Barstar 5293 1 'low pH' 5293 1 '160 kD aggregate' 5293 1 HNN 5293 1 HN(C)N 5293 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Barstar _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Barstar _Assembly.Entry_ID 5293 _Assembly.ID 1 _Assembly.Name 'Barstar pH 2.7 160 kD aggregate' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; 1BTA is structure of its native monomeric state. Present system is pH 2.7 160 kD aggregate. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID hexadecamer 5293 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 'barstar aggegate 1' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 2 'barstar aggegate 2' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 3 'barstar aggegate 3' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 4 'barstar aggegate 4' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 5 'barstar aggegate 5' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 6 'barstar aggegate 6' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 7 'barstar aggegate 7' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 8 'barstar aggegate 8' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 9 'barstar aggegate 9' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 10 'barstar aggegate 10' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 11 'barstar aggegate 11' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 12 'barstar aggegate 12' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 13 'barstar aggegate 13' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 14 'barstar aggegate 14' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 15 'barstar aggegate 15' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 16 'barstar aggegate 16' 1 $Barstar . . . 'molten globule' . . 1 . . 5293 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BTA . . . . . '1BTA is structure of its native monomeric state.' 5293 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Barstar pH 2.7 160 kD aggregate' system 5293 1 Barstar abbreviation 5293 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Barnase inhibitor' 5293 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Barstar _Entity.Sf_category entity _Entity.Sf_framecode Barstar _Entity.Entry_ID 5293 _Entity.ID 1 _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 . _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10100 _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 6227 . Barstar . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 2 no BMRB 7126 . barstar . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 5293 1 3 no PDB 1A19 . "Barstar (Free), C82a Mutant" . . . . . 100.00 90 98.88 98.88 2.79e-56 . . . . 5293 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 . . . . 5293 1 5 no PDB 1AY7 . "Ribonuclease Sa Complex With Barstar" . . . . . 100.00 89 100.00 100.00 3.16e-57 . . . . 5293 1 6 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 97.75 97.75 2.03e-55 . . . . 5293 1 7 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 98.88 1.47e-56 . . . . 5293 1 8 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 98.88 3.18e-56 . . . . 5293 1 9 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.88 100.00 8.60e-57 . . . . 5293 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 . . . . 5293 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 . . . . 5293 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 . . . . 5293 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 . . . . 5293 1 14 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 100.00 89 97.75 97.75 2.58e-55 . . . . 5293 1 15 no PDB 3DA7 . "A Conformationally Strained, Circular Permutant Of Barnase" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 16 no EMBL CAA33551 . "unnamed protein product [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 17 no EMBL CBI41926 . "RBAM_008490 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 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 . . . . 5293 1 19 no EMBL CCP20814 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5036]" . . . . . 98.88 96 98.86 100.00 3.37e-56 . . . . 5293 1 20 no EMBL CDG25099 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" . . . . . 98.88 96 98.86 100.00 2.77e-56 . . . . 5293 1 21 no GB AAM10782 . "barstar [yeast mitochondrial synthetic construct]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 22 no GB AAO92245 . "barnase inhibitor [Cloning vector pHR28A10]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 23 no GB AAP41138 . "barstar [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 24 no GB AAP41140 . "barnase inhibitor [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 25 no GB ABS73233 . "putative RNAse inhibitor [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" . . . . . 100.00 90 97.75 98.88 3.01e-56 . . . . 5293 1 26 no REF WP_007408543 . "MULTISPECIES: barnase inhibitor [Bacillus]" . . . . . 100.00 90 97.75 98.88 3.01e-56 . . . . 5293 1 27 no REF WP_007610138 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 98.88 96 98.86 100.00 2.77e-56 . . . . 5293 1 28 no REF WP_013351425 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 29 no REF WP_014720882 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 98.88 96 98.86 100.00 3.37e-56 . . . . 5293 1 30 no REF WP_015239422 . "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 86.52 77 98.70 100.00 7.99e-48 . . . . 5293 1 31 no SP P11540 . "RecName: Full=Barstar; AltName: Full=Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.77e-57 . . . . 5293 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Barstar common 5293 1 Barstar abbreviation 5293 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 . LYS . 5293 1 2 . LYS . 5293 1 3 . ALA . 5293 1 4 . VAL . 5293 1 5 . ILE . 5293 1 6 . ASN . 5293 1 7 . GLY . 5293 1 8 . GLU . 5293 1 9 . GLN . 5293 1 10 . ILE . 5293 1 11 . ARG . 5293 1 12 . SER . 5293 1 13 . ILE . 5293 1 14 . SER . 5293 1 15 . ASP . 5293 1 16 . LEU . 5293 1 17 . HIS . 5293 1 18 . GLN . 5293 1 19 . THR . 5293 1 20 . LEU . 5293 1 21 . LYS . 5293 1 22 . LYS . 5293 1 23 . GLU . 5293 1 24 . LEU . 5293 1 25 . ALA . 5293 1 26 . LEU . 5293 1 27 . PRO . 5293 1 28 . GLU . 5293 1 29 . TYR . 5293 1 30 . TYR . 5293 1 31 . GLY . 5293 1 32 . GLU . 5293 1 33 . ASN . 5293 1 34 . LEU . 5293 1 35 . ASP . 5293 1 36 . ALA . 5293 1 37 . LEU . 5293 1 38 . TRP . 5293 1 39 . ASP . 5293 1 40 . CYS . 5293 1 41 . LEU . 5293 1 42 . THR . 5293 1 43 . GLY . 5293 1 44 . TRP . 5293 1 45 . VAL . 5293 1 46 . GLU . 5293 1 47 . TYR . 5293 1 48 . PRO . 5293 1 49 . LEU . 5293 1 50 . VAL . 5293 1 51 . LEU . 5293 1 52 . GLU . 5293 1 53 . TRP . 5293 1 54 . ARG . 5293 1 55 . GLN . 5293 1 56 . PHE . 5293 1 57 . GLU . 5293 1 58 . GLN . 5293 1 59 . SER . 5293 1 60 . LYS . 5293 1 61 . GLN . 5293 1 62 . LEU . 5293 1 63 . THR . 5293 1 64 . GLU . 5293 1 65 . ASN . 5293 1 66 . GLY . 5293 1 67 . ALA . 5293 1 68 . GLU . 5293 1 69 . SER . 5293 1 70 . VAL . 5293 1 71 . LEU . 5293 1 72 . GLN . 5293 1 73 . VAL . 5293 1 74 . PHE . 5293 1 75 . ARG . 5293 1 76 . GLU . 5293 1 77 . ALA . 5293 1 78 . LYS . 5293 1 79 . ALA . 5293 1 80 . GLU . 5293 1 81 . GLY . 5293 1 82 . CYS . 5293 1 83 . ASP . 5293 1 84 . ILE . 5293 1 85 . THR . 5293 1 86 . ILE . 5293 1 87 . ILE . 5293 1 88 . LEU . 5293 1 89 . SER . 5293 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 . LYS 1 1 5293 1 . LYS 2 2 5293 1 . ALA 3 3 5293 1 . VAL 4 4 5293 1 . ILE 5 5 5293 1 . ASN 6 6 5293 1 . GLY 7 7 5293 1 . GLU 8 8 5293 1 . GLN 9 9 5293 1 . ILE 10 10 5293 1 . ARG 11 11 5293 1 . SER 12 12 5293 1 . ILE 13 13 5293 1 . SER 14 14 5293 1 . ASP 15 15 5293 1 . LEU 16 16 5293 1 . HIS 17 17 5293 1 . GLN 18 18 5293 1 . THR 19 19 5293 1 . LEU 20 20 5293 1 . LYS 21 21 5293 1 . LYS 22 22 5293 1 . GLU 23 23 5293 1 . LEU 24 24 5293 1 . ALA 25 25 5293 1 . LEU 26 26 5293 1 . PRO 27 27 5293 1 . GLU 28 28 5293 1 . TYR 29 29 5293 1 . TYR 30 30 5293 1 . GLY 31 31 5293 1 . GLU 32 32 5293 1 . ASN 33 33 5293 1 . LEU 34 34 5293 1 . ASP 35 35 5293 1 . ALA 36 36 5293 1 . LEU 37 37 5293 1 . TRP 38 38 5293 1 . ASP 39 39 5293 1 . CYS 40 40 5293 1 . LEU 41 41 5293 1 . THR 42 42 5293 1 . GLY 43 43 5293 1 . TRP 44 44 5293 1 . VAL 45 45 5293 1 . GLU 46 46 5293 1 . TYR 47 47 5293 1 . PRO 48 48 5293 1 . LEU 49 49 5293 1 . VAL 50 50 5293 1 . LEU 51 51 5293 1 . GLU 52 52 5293 1 . TRP 53 53 5293 1 . ARG 54 54 5293 1 . GLN 55 55 5293 1 . PHE 56 56 5293 1 . GLU 57 57 5293 1 . GLN 58 58 5293 1 . SER 59 59 5293 1 . LYS 60 60 5293 1 . GLN 61 61 5293 1 . LEU 62 62 5293 1 . THR 63 63 5293 1 . GLU 64 64 5293 1 . ASN 65 65 5293 1 . GLY 66 66 5293 1 . ALA 67 67 5293 1 . GLU 68 68 5293 1 . SER 69 69 5293 1 . VAL 70 70 5293 1 . LEU 71 71 5293 1 . GLN 72 72 5293 1 . VAL 73 73 5293 1 . PHE 74 74 5293 1 . ARG 75 75 5293 1 . GLU 76 76 5293 1 . ALA 77 77 5293 1 . LYS 78 78 5293 1 . ALA 79 79 5293 1 . GLU 80 80 5293 1 . GLY 81 81 5293 1 . CYS 82 82 5293 1 . ASP 83 83 5293 1 . ILE 84 84 5293 1 . THR 85 85 5293 1 . ILE 86 86 5293 1 . ILE 87 87 5293 1 . LEU 88 88 5293 1 . SER 89 89 5293 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5293 _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 $Barstar . 1390 . . 'Bacillus amyloliquefaciens' 'Bacillus amyloliquefaciens' . . Eubacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 5293 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 5293 _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 $Barstar . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli MM294 . . . . . . . . . . . . plasmid . . pMT316 . . . . . . 5293 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5293 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Lyophilized protein was dissolved in 90% H2O/ 10% D2O to a final pH of 2.7 to form the A form of barstar. The samples were equilibrated at pH 2.7 for at least 10 hours before collecting spectra. ; _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 Barstar '[U-90% 15N]' . . 1 $Barstar . . 1.2 . . mM . . . . 5293 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5293 _Sample.ID 2 _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 Barstar '[U-95% 13C; U-90% 15N]' . . 1 $Barstar . . 1.2 . . mM . . . . 5293 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5293 _Sample.ID 3 _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 Barstar . . . 1 $Barstar . . 1.2 . . mM . . . . 5293 3 stop_ save_ ####################### # Sample conditions # ####################### save_Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Cond_1 _Sample_condition_list.Entry_ID 5293 _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 pH 2.7 0.1 na 5293 1 temperature 298 0.1 K 5293 1 pressure 760 . mmHg 5293 1 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 5293 _Software.ID 1 _Software.Name Felix _Software.Version 97 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5293 1 'resonance assignment' 5293 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5293 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unityplus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5293 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian Unityplus . 600 . . . 5293 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5293 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 2 HNN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 3 HN(C)N . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 4 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 5 '1H-15N HSQC-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 6 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 7 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 8 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 9 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 10 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 12 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 13 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 14 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5293 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNN _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(C)N _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N HSQC-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '1H-15N TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HN(CO)CA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name HNCO _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name CBCANH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 5293 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5293 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . . . . . . . 5293 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5293 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5293 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5293 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _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 '1H-15N HSQC' . . . 5293 1 2 HNN . . . 5293 1 3 HN(C)N . . . 5293 1 4 '1H-15N NOESY-HSQC' . . . 5293 1 5 '1H-15N HSQC-TOCSY' . . . 5293 1 6 '1H-15N TOCSY-HSQC' . . . 5293 1 7 HNCA . . . 5293 1 8 HN(CO)CA . . . 5293 1 9 HNCO . . . 5293 1 10 CBCANH . . . 5293 1 11 CBCA(CO)NH . . . 5293 1 12 HNHA . . . 5293 1 13 '1H-1H TOCSY' . . . 5293 1 14 '1H-1H NOESY' . . . 5293 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 LYS H H 1 8.73 0.02 . 1 . . . . . . . . 5293 1 2 . 1 1 1 1 LYS HA H 1 4.39 0.02 . 1 . . . . . . . . 5293 1 3 . 1 1 1 1 LYS HB2 H 1 1.82 0.02 . 1 . . . . . . . . 5293 1 4 . 1 1 1 1 LYS HB3 H 1 1.78 0.02 . 1 . . . . . . . . 5293 1 5 . 1 1 1 1 LYS HG2 H 1 1.45 0.02 . 1 . . . . . . . . 5293 1 6 . 1 1 1 1 LYS HG3 H 1 1.45 0.02 . 1 . . . . . . . . 5293 1 7 . 1 1 1 1 LYS HD2 H 1 1.70 0.02 . 1 . . . . . . . . 5293 1 8 . 1 1 1 1 LYS HD3 H 1 1.70 0.02 . 1 . . . . . . . . 5293 1 9 . 1 1 1 1 LYS HE2 H 1 3.02 0.02 . 1 . . . . . . . . 5293 1 10 . 1 1 1 1 LYS HE3 H 1 3.02 0.02 . 1 . . . . . . . . 5293 1 11 . 1 1 1 1 LYS C C 13 176.17 0.10 . 1 . . . . . . . . 5293 1 12 . 1 1 1 1 LYS CA C 13 56.77 0.10 . 1 . . . . . . . . 5293 1 13 . 1 1 1 1 LYS CB C 13 33.77 0.10 . 1 . . . . . . . . 5293 1 14 . 1 1 1 1 LYS N N 15 125.39 0.05 . 1 . . . . . . . . 5293 1 15 . 1 1 2 2 LYS H H 1 8.45 0.02 . 1 . . . . . . . . 5293 1 16 . 1 1 2 2 LYS HA H 1 4.29 0.02 . 1 . . . . . . . . 5293 1 17 . 1 1 2 2 LYS HB2 H 1 1.81 0.02 . 1 . . . . . . . . 5293 1 18 . 1 1 2 2 LYS HB3 H 1 1.75 0.02 . 1 . . . . . . . . 5293 1 19 . 1 1 2 2 LYS HG2 H 1 1.47 0.02 . 1 . . . . . . . . 5293 1 20 . 1 1 2 2 LYS HG3 H 1 1.47 0.02 . 1 . . . . . . . . 5293 1 21 . 1 1 2 2 LYS HE2 H 1 3.04 0.02 . 1 . . . . . . . . 5293 1 22 . 1 1 2 2 LYS HE3 H 1 3.04 0.02 . 1 . . . . . . . . 5293 1 23 . 1 1 2 2 LYS C C 13 176.30 0.10 . 1 . . . . . . . . 5293 1 24 . 1 1 2 2 LYS CA C 13 56.62 0.10 . 1 . . . . . . . . 5293 1 25 . 1 1 2 2 LYS CB C 13 33.77 0.10 . 1 . . . . . . . . 5293 1 26 . 1 1 2 2 LYS N N 15 124.65 0.05 . 1 . . . . . . . . 5293 1 27 . 1 1 3 3 ALA H H 1 8.40 0.02 . 1 . . . . . . . . 5293 1 28 . 1 1 3 3 ALA HA H 1 4.36 0.02 . 1 . . . . . . . . 5293 1 29 . 1 1 3 3 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 5293 1 30 . 1 1 3 3 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5293 1 31 . 1 1 3 3 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5293 1 32 . 1 1 3 3 ALA C C 13 177.73 0.10 . 1 . . . . . . . . 5293 1 33 . 1 1 3 3 ALA CA C 13 52.74 0.10 . 1 . . . . . . . . 5293 1 34 . 1 1 3 3 ALA CB C 13 19.44 0.10 . 1 . . . . . . . . 5293 1 35 . 1 1 3 3 ALA N N 15 126.82 0.05 . 1 . . . . . . . . 5293 1 36 . 1 1 4 4 VAL H H 1 8.20 0.02 . 1 . . . . . . . . 5293 1 37 . 1 1 4 4 VAL HA H 1 4.12 0.02 . 1 . . . . . . . . 5293 1 38 . 1 1 4 4 VAL HB H 1 2.05 0.02 . 1 . . . . . . . . 5293 1 39 . 1 1 4 4 VAL HG11 H 1 0.95 0.02 . 1 . . . . . . . . 5293 1 40 . 1 1 4 4 VAL HG12 H 1 0.95 0.02 . 1 . . . . . . . . 5293 1 41 . 1 1 4 4 VAL HG13 H 1 0.95 0.02 . 1 . . . . . . . . 5293 1 42 . 1 1 4 4 VAL HG21 H 1 0.91 0.02 . 1 . . . . . . . . 5293 1 43 . 1 1 4 4 VAL HG22 H 1 0.91 0.02 . 1 . . . . . . . . 5293 1 44 . 1 1 4 4 VAL HG23 H 1 0.91 0.02 . 1 . . . . . . . . 5293 1 45 . 1 1 4 4 VAL C C 13 176.43 0.10 . 1 . . . . . . . . 5293 1 46 . 1 1 4 4 VAL CA C 13 62.52 0.10 . 1 . . . . . . . . 5293 1 47 . 1 1 4 4 VAL CB C 13 33.42 0.10 . 1 . . . . . . . . 5293 1 48 . 1 1 4 4 VAL N N 15 120.93 0.05 . 1 . . . . . . . . 5293 1 49 . 1 1 5 5 ILE H H 1 8.28 0.02 . 1 . . . . . . . . 5293 1 50 . 1 1 5 5 ILE HA H 1 4.21 0.02 . 1 . . . . . . . . 5293 1 51 . 1 1 5 5 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 5293 1 52 . 1 1 5 5 ILE HG12 H 1 1.47 0.02 . 1 . . . . . . . . 5293 1 53 . 1 1 5 5 ILE HG13 H 1 1.19 0.02 . 1 . . . . . . . . 5293 1 54 . 1 1 5 5 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . 5293 1 55 . 1 1 5 5 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . 5293 1 56 . 1 1 5 5 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . 5293 1 57 . 1 1 5 5 ILE C C 13 176.17 0.10 . 1 . . . . . . . . 5293 1 58 . 1 1 5 5 ILE CA C 13 61.12 0.10 . 1 . . . . . . . . 5293 1 59 . 1 1 5 5 ILE N N 15 125.55 0.05 . 1 . . . . . . . . 5293 1 60 . 1 1 6 6 ASN H H 1 8.58 0.02 . 1 . . . . . . . . 5293 1 61 . 1 1 6 6 ASN HA H 1 4.72 0.02 . 1 . . . . . . . . 5293 1 62 . 1 1 6 6 ASN HB2 H 1 2.86 0.02 . 1 . . . . . . . . 5293 1 63 . 1 1 6 6 ASN HB3 H 1 2.81 0.02 . 1 . . . . . . . . 5293 1 64 . 1 1 6 6 ASN C C 13 176.05 0.10 . 1 . . . . . . . . 5293 1 65 . 1 1 6 6 ASN CA C 13 53.82 0.10 . 1 . . . . . . . . 5293 1 66 . 1 1 6 6 ASN CB C 13 39.36 0.10 . 1 . . . . . . . . 5293 1 67 . 1 1 6 6 ASN N N 15 123.94 0.05 . 1 . . . . . . . . 5293 1 68 . 1 1 7 7 GLY H H 1 8.44 0.02 . 1 . . . . . . . . 5293 1 69 . 1 1 7 7 GLY HA2 H 1 3.96 0.02 . 1 . . . . . . . . 5293 1 70 . 1 1 7 7 GLY HA3 H 1 3.96 0.02 . 1 . . . . . . . . 5293 1 71 . 1 1 7 7 GLY C C 13 174.62 0.10 . 1 . . . . . . . . 5293 1 72 . 1 1 7 7 GLY CA C 13 45.90 0.10 . 1 . . . . . . . . 5293 1 73 . 1 1 7 7 GLY N N 15 109.85 0.05 . 1 . . . . . . . . 5293 1 74 . 1 1 8 8 GLU H H 1 8.20 0.02 . 1 . . . . . . . . 5293 1 75 . 1 1 8 8 GLU HA H 1 4.36 0.02 . 1 . . . . . . . . 5293 1 76 . 1 1 8 8 GLU HB2 H 1 2.12 0.02 . 1 . . . . . . . . 5293 1 77 . 1 1 8 8 GLU HB3 H 1 2.01 0.02 . 1 . . . . . . . . 5293 1 78 . 1 1 8 8 GLU HG2 H 1 2.46 0.02 . 1 . . . . . . . . 5293 1 79 . 1 1 8 8 GLU HG3 H 1 2.46 0.02 . 1 . . . . . . . . 5293 1 80 . 1 1 8 8 GLU C C 13 176.30 0.10 . 1 . . . . . . . . 5293 1 81 . 1 1 8 8 GLU CA C 13 56.31 0.10 . 1 . . . . . . . . 5293 1 82 . 1 1 8 8 GLU CB C 13 28.88 0.10 . 1 . . . . . . . . 5293 1 83 . 1 1 8 8 GLU N N 15 119.95 0.05 . 1 . . . . . . . . 5293 1 84 . 1 1 9 9 GLN H H 1 8.43 0.02 . 1 . . . . . . . . 5293 1 85 . 1 1 9 9 GLN HA H 1 4.35 0.02 . 1 . . . . . . . . 5293 1 86 . 1 1 9 9 GLN HB2 H 1 2.09 0.02 . 1 . . . . . . . . 5293 1 87 . 1 1 9 9 GLN HB3 H 1 2.00 0.02 . 1 . . . . . . . . 5293 1 88 . 1 1 9 9 GLN HG2 H 1 2.37 0.02 . 1 . . . . . . . . 5293 1 89 . 1 1 9 9 GLN HG3 H 1 2.37 0.02 . 1 . . . . . . . . 5293 1 90 . 1 1 9 9 GLN C C 13 176.30 0.10 . 1 . . . . . . . . 5293 1 91 . 1 1 9 9 GLN CA C 13 56.31 0.10 . 1 . . . . . . . . 5293 1 92 . 1 1 9 9 GLN CB C 13 29.57 0.10 . 1 . . . . . . . . 5293 1 93 . 1 1 9 9 GLN N N 15 121.87 0.10 . 1 . . . . . . . . 5293 1 94 . 1 1 10 10 ILE H H 1 8.20 0.02 . 1 . . . . . . . . 5293 1 95 . 1 1 10 10 ILE HA H 1 4.16 0.02 . 1 . . . . . . . . 5293 1 96 . 1 1 10 10 ILE HB H 1 1.87 0.02 . 1 . . . . . . . . 5293 1 97 . 1 1 10 10 ILE HG12 H 1 1.46 0.02 . 1 . . . . . . . . 5293 1 98 . 1 1 10 10 ILE HG13 H 1 1.19 0.02 . 1 . . . . . . . . 5293 1 99 . 1 1 10 10 ILE HG21 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 100 . 1 1 10 10 ILE HG22 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 101 . 1 1 10 10 ILE HG23 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 102 . 1 1 10 10 ILE C C 13 174.88 0.10 . 1 . . . . . . . . 5293 1 103 . 1 1 10 10 ILE CA C 13 61.59 0.10 . 1 . . . . . . . . 5293 1 104 . 1 1 10 10 ILE N N 15 122.89 0.10 . 1 . . . . . . . . 5293 1 105 . 1 1 11 11 ARG H H 1 8.36 0.02 . 1 . . . . . . . . 5293 1 106 . 1 1 11 11 ARG HA H 1 4.43 0.02 . 1 . . . . . . . . 5293 1 107 . 1 1 11 11 ARG HG2 H 1 1.65 0.02 . 1 . . . . . . . . 5293 1 108 . 1 1 11 11 ARG HG3 H 1 1.65 0.02 . 1 . . . . . . . . 5293 1 109 . 1 1 11 11 ARG HD2 H 1 2.90 0.02 . 1 . . . . . . . . 5293 1 110 . 1 1 11 11 ARG HD3 H 1 2.90 0.02 . 1 . . . . . . . . 5293 1 111 . 1 1 11 11 ARG C C 13 176.82 0.10 . 1 . . . . . . . . 5293 1 112 . 1 1 11 11 ARG CB C 13 39.01 0.10 . 1 . . . . . . . . 5293 1 113 . 1 1 11 11 ARG N N 15 121.51 1 . 1 . . . . . . . . 5293 1 114 . 1 1 12 12 SER H H 1 8.31 0.02 . 1 . . . . . . . . 5293 1 115 . 1 1 12 12 SER HA H 1 4.43 0.02 . 1 . . . . . . . . 5293 1 116 . 1 1 12 12 SER HB2 H 1 3.88 0.02 . 1 . . . . . . . . 5293 1 117 . 1 1 12 12 SER HB3 H 1 3.85 0.02 . 1 . . . . . . . . 5293 1 118 . 1 1 12 12 SER CA C 13 58.95 0.10 . 1 . . . . . . . . 5293 1 119 . 1 1 12 12 SER CB C 13 64.52 0.10 . 1 . . . . . . . . 5293 1 120 . 1 1 12 12 SER N N 15 119.18 0.10 . 1 . . . . . . . . 5293 1 121 . 1 1 15 15 ASP H H 1 8.35 0.02 . 1 . . . . . . . . 5293 1 122 . 1 1 15 15 ASP HA H 1 4.70 0.02 . 1 . . . . . . . . 5293 1 123 . 1 1 15 15 ASP HB2 H 1 2.88 0.02 . 1 . . . . . . . . 5293 1 124 . 1 1 15 15 ASP HB3 H 1 2.83 0.02 . 1 . . . . . . . . 5293 1 125 . 1 1 15 15 ASP C C 13 175.53 0.10 . 1 . . . . . . . . 5293 1 126 . 1 1 15 15 ASP CA C 13 53.51 0.10 . 1 . . . . . . . . 5293 1 127 . 1 1 15 15 ASP N N 15 124.14 0.10 . 1 . . . . . . . . 5293 1 128 . 1 1 16 16 LEU H H 1 8.06 0.02 . 1 . . . . . . . . 5293 1 129 . 1 1 16 16 LEU HA H 1 4.26 0.02 . 1 . . . . . . . . 5293 1 130 . 1 1 16 16 LEU HB2 H 1 1.55 0.02 . 1 . . . . . . . . 5293 1 131 . 1 1 16 16 LEU HB3 H 1 1.55 0.02 . 1 . . . . . . . . 5293 1 132 . 1 1 16 16 LEU HD11 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 133 . 1 1 16 16 LEU HD12 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 134 . 1 1 16 16 LEU HD13 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 135 . 1 1 16 16 LEU HD21 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 136 . 1 1 16 16 LEU HD22 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 137 . 1 1 16 16 LEU HD23 H 1 0.87 0.02 . 1 . . . . . . . . 5293 1 138 . 1 1 16 16 LEU N N 15 122.24 0.10 . 1 . . . . . . . . 5293 1 139 . 1 1 17 17 HIS H H 1 8.44 0.02 . 1 . . . . . . . . 5293 1 140 . 1 1 17 17 HIS HA H 1 4.68 0.02 . 1 . . . . . . . . 5293 1 141 . 1 1 17 17 HIS HB2 H 1 3.30 0.02 . 1 . . . . . . . . 5293 1 142 . 1 1 17 17 HIS HB3 H 1 3.21 0.02 . 1 . . . . . . . . 5293 1 143 . 1 1 17 17 HIS CA C 13 55.53 0.10 . 1 . . . . . . . . 5293 1 144 . 1 1 17 17 HIS CB C 13 38.66 0.10 . 1 . . . . . . . . 5293 1 145 . 1 1 17 17 HIS N N 15 118.73 0.10 . 1 . . . . . . . . 5293 1 146 . 1 1 18 18 GLN H H 1 8.35 0.02 . 1 . . . . . . . . 5293 1 147 . 1 1 18 18 GLN HA H 1 4.32 0.02 . 1 . . . . . . . . 5293 1 148 . 1 1 18 18 GLN HB2 H 1 2.10 0.02 . 1 . . . . . . . . 5293 1 149 . 1 1 18 18 GLN HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5293 1 150 . 1 1 18 18 GLN HG2 H 1 2.36 0.02 . 1 . . . . . . . . 5293 1 151 . 1 1 18 18 GLN HG3 H 1 2.36 0.02 . 1 . . . . . . . . 5293 1 152 . 1 1 18 18 GLN C C 13 176.30 0.10 . 1 . . . . . . . . 5293 1 153 . 1 1 18 18 GLN CA C 13 56.31 0.10 . 1 . . . . . . . . 5293 1 154 . 1 1 18 18 GLN CB C 13 30.27 0.10 . 1 . . . . . . . . 5293 1 155 . 1 1 18 18 GLN N N 15 121.68 0.10 . 1 . . . . . . . . 5293 1 156 . 1 1 19 19 THR H H 1 8.34 0.02 . 1 . . . . . . . . 5293 1 157 . 1 1 19 19 THR HA H 1 4.43 0.02 . 1 . . . . . . . . 5293 1 158 . 1 1 19 19 THR HB H 1 4.20 0.02 . 1 . . . . . . . . 5293 1 159 . 1 1 19 19 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . 5293 1 160 . 1 1 19 19 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . 5293 1 161 . 1 1 19 19 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . 5293 1 162 . 1 1 19 19 THR C C 13 174.62 0.10 . 1 . . . . . . . . 5293 1 163 . 1 1 19 19 THR CA C 13 62.37 0.10 . 1 . . . . . . . . 5293 1 164 . 1 1 19 19 THR N N 15 117.04 0.10 . 1 . . . . . . . . 5293 1 165 . 1 1 20 20 LEU H H 1 8.32 0.02 . 1 . . . . . . . . 5293 1 166 . 1 1 20 20 LEU HA H 1 4.33 0.02 . 1 . . . . . . . . 5293 1 167 . 1 1 20 20 LEU HB2 H 1 1.65 0.02 . 1 . . . . . . . . 5293 1 168 . 1 1 20 20 LEU HB3 H 1 1.65 0.02 . 1 . . . . . . . . 5293 1 169 . 1 1 20 20 LEU HG H 1 1.61 0.02 . 1 . . . . . . . . 5293 1 170 . 1 1 20 20 LEU N N 15 125.76 0.10 . 1 . . . . . . . . 5293 1 171 . 1 1 68 68 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 5293 1 172 . 1 1 68 68 GLU HA H 1 4.41 0.02 . 1 . . . . . . . . 5293 1 173 . 1 1 68 68 GLU HB2 H 1 2.10 0.02 . 1 . . . . . . . . 5293 1 174 . 1 1 68 68 GLU HB3 H 1 2.00 0.02 . 1 . . . . . . . . 5293 1 175 . 1 1 68 68 GLU HG2 H 1 2.36 0.02 . 1 . . . . . . . . 5293 1 176 . 1 1 68 68 GLU HG3 H 1 2.36 0.02 . 1 . . . . . . . . 5293 1 177 . 1 1 68 68 GLU C C 13 176.43 0.10 . 1 . . . . . . . . 5293 1 178 . 1 1 68 68 GLU CA C 13 56.46 0.10 . 1 . . . . . . . . 5293 1 179 . 1 1 68 68 GLU CB C 13 31.32 0.10 . 1 . . . . . . . . 5293 1 180 . 1 1 68 68 GLU N N 15 125.69 0.10 . 1 . . . . . . . . 5293 1 181 . 1 1 69 69 SER H H 1 8.32 0.02 . 1 . . . . . . . . 5293 1 182 . 1 1 69 69 SER HA H 1 4.50 0.02 . 1 . . . . . . . . 5293 1 183 . 1 1 69 69 SER HB2 H 1 3.89 0.02 . 1 . . . . . . . . 5293 1 184 . 1 1 69 69 SER HB3 H 1 3.86 0.02 . 1 . . . . . . . . 5293 1 185 . 1 1 69 69 SER C C 13 175.01 0.10 . 1 . . . . . . . . 5293 1 186 . 1 1 69 69 SER CA C 13 58.48 0.10 . 1 . . . . . . . . 5293 1 187 . 1 1 69 69 SER CB C 13 64.17 0.10 . 1 . . . . . . . . 5293 1 188 . 1 1 69 69 SER N N 15 117.65 0.10 . 1 . . . . . . . . 5293 1 189 . 1 1 70 70 VAL H H 1 8.25 0.02 . 1 . . . . . . . . 5293 1 190 . 1 1 70 70 VAL HA H 1 4.23 0.02 . 1 . . . . . . . . 5293 1 191 . 1 1 70 70 VAL HB H 1 1.90 0.02 . 1 . . . . . . . . 5293 1 192 . 1 1 70 70 VAL HG11 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 193 . 1 1 70 70 VAL HG12 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 194 . 1 1 70 70 VAL HG13 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 195 . 1 1 70 70 VAL HG21 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 196 . 1 1 70 70 VAL HG22 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 197 . 1 1 70 70 VAL HG23 H 1 0.92 0.02 . 1 . . . . . . . . 5293 1 198 . 1 1 70 70 VAL CA C 13 61.74 0.10 . 1 . . . . . . . . 5293 1 199 . 1 1 70 70 VAL N N 15 122.90 0.10 . 1 . . . . . . . . 5293 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 5293 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $Cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5293 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 1 1 LYS H . . . . 1 1 1 1 LYS HA . . . 6.5 . . . . . . . . . . . . . . 5293 1 2 3JHNHA . 1 1 2 2 LYS H . . . . 1 1 2 2 LYS HA . . . 6.4 . . . . . . . . . . . . . . 5293 1 3 3JHNHA . 1 1 3 3 ALA H . . . . 1 1 3 3 ALA HA . . . 5.6 . . . . . . . . . . . . . . 5293 1 4 3JHNHA . 1 1 4 4 VAL H . . . . 1 1 4 4 VAL HA . . . 8.1 . . . . . . . . . . . . . . 5293 1 5 3JHNHA . 1 1 5 5 ILE H . . . . 1 1 5 5 ILE HA . . . 7.9 . . . . . . . . . . . . . . 5293 1 6 3JHNHA . 1 1 6 6 ASN H . . . . 1 1 6 6 ASN HA . . . 6.2 . . . . . . . . . . . . . . 5293 1 7 3JHNHA . 1 1 8 8 GLU H . . . . 1 1 8 8 GLU HA . . . 6.4 . . . . . . . . . . . . . . 5293 1 8 3JHNHA . 1 1 9 9 GLN H . . . . 1 1 9 9 GLN HA . . . 6.8 . . . . . . . . . . . . . . 5293 1 9 3JHNHA . 1 1 10 10 ILE H . . . . 1 1 10 10 ILE HA . . . 7.0 . . . . . . . . . . . . . . 5293 1 10 3JHNHA . 1 1 11 11 ARG H . . . . 1 1 11 11 ARG HA . . . 6.0 . . . . . . . . . . . . . . 5293 1 11 3JHNHA . 1 1 12 12 SER H . . . . 1 1 12 12 SER HA . . . 6.0 . . . . . . . . . . . . . . 5293 1 12 3JHNHA . 1 1 16 16 LEU H . . . . 1 1 16 16 LEU HA . . . 6.2 . . . . . . . . . . . . . . 5293 1 13 3JHNHA . 1 1 19 19 THR H . . . . 1 1 19 19 THR HA . . . 6.7 . . . . . . . . . . . . . . 5293 1 14 3JHNHA . 1 1 20 20 LEU H . . . . 1 1 20 20 LEU HA . . . 5.7 . . . . . . . . . . . . . . 5293 1 15 3JHNHA . 1 1 68 68 GLU H . . . . 1 1 68 68 GLU HA . . . 8.0 . . . . . . . . . . . . . . 5293 1 16 3JHNHA . 1 1 69 69 SER H . . . . 1 1 69 69 SER HA . . . 6.5 . . . . . . . . . . . . . . 5293 1 17 3JHNHA . 1 1 70 70 VAL H . . . . 1 1 70 70 VAL HA . . . 6.7 . . . . . . . . . . . . . . 5293 1 stop_ save_