data_27948 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27948 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for ribosomal protein bL12 S89C and with LBT tag ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-06-17 _Entry.Accession_date 2019-06-17 _Entry.Last_release_date 2019-06-17 _Entry.Original_release_date 2019-06-17 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Xiaolin Wang . . . . 27948 2 John Kirkpatrick . P. . . 27948 3 Helene Launay . M.M . . 27948 4 Alfonso 'de Simone' . . . . 27948 5 Daniel Haussinger . . . . 27948 6 Christopher Dobson . M. . . 27948 7 Michele Vendruscolo . . . . 27948 8 Lisa Cabrita . D. . . 27948 9 Christopher Waudby . A. . . 27948 10 John Christodoulou . . . . 27948 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27948 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 47 27948 '1H chemical shifts' 47 27948 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 . . 2019-09-25 . original BMRB . 27948 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27944 'bL12 dimer' 27948 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 27948 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31537834 _Citation.Full_citation . _Citation.Title ; Probing the dynamic stalk region of the ribosome using solution NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 9 _Citation.Journal_issue 1 _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 13528 _Citation.Page_last 13528 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Xiaolin Wang . . . . 27948 1 2 John Kirkpatrick . P. . . 27948 1 3 Helene Launay . M.M . . 27948 1 4 Alfonso 'de Simone' . . . . 27948 1 5 Daniel Haussinger . . . . 27948 1 6 Christopher Dobson . M. . . 27948 1 7 Michele Vendruscolo . . . . 27948 1 8 Lisa Cabrita . D. . . 27948 1 9 Christopher Waudby . A. . . 27948 1 10 John Christodoulou . . . . 27948 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27948 1 bL12 27948 1 'lanthanide binding tag' 27948 1 ribosome 27948 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27948 _Assembly.ID 1 _Assembly.Name 'bL12 dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 24000 _Assembly.Enzyme_commission_number . _Assembly.Details 'Complex with Lanthanide binding tag: Tm-DOTA-M8-4R4S.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'bL12, 1' 1 $bL12_S89C A . yes native no no 1 . homodimer 27948 1 2 'bL12, 2' 1 $bL12_S89C B . no native no no 1 . homodimer 27948 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bL12_S89C _Entity.Sf_category entity _Entity.Sf_framecode bL12_S89C _Entity.Entry_ID 27948 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name bL12_S89C _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 ; MSITKDQIIEAVAAMSVMDV VELISAMEEKFGVSAAAAVA VAAGPVEAAEEKTEFDVILK AAGANKVAVIKAVRGATGLG LKEAKDLVECAPAALKEGVS KDDAEALKKALEEAGAEVEV K ; _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 121 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'bound to LBT' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 0 MET . 27948 1 2 1 SER . 27948 1 3 2 ILE . 27948 1 4 3 THR . 27948 1 5 4 LYS . 27948 1 6 5 ASP . 27948 1 7 6 GLN . 27948 1 8 7 ILE . 27948 1 9 8 ILE . 27948 1 10 9 GLU . 27948 1 11 10 ALA . 27948 1 12 11 VAL . 27948 1 13 12 ALA . 27948 1 14 13 ALA . 27948 1 15 14 MET . 27948 1 16 15 SER . 27948 1 17 16 VAL . 27948 1 18 17 MET . 27948 1 19 18 ASP . 27948 1 20 19 VAL . 27948 1 21 20 VAL . 27948 1 22 21 GLU . 27948 1 23 22 LEU . 27948 1 24 23 ILE . 27948 1 25 24 SER . 27948 1 26 25 ALA . 27948 1 27 26 MET . 27948 1 28 27 GLU . 27948 1 29 28 GLU . 27948 1 30 29 LYS . 27948 1 31 30 PHE . 27948 1 32 31 GLY . 27948 1 33 32 VAL . 27948 1 34 33 SER . 27948 1 35 34 ALA . 27948 1 36 35 ALA . 27948 1 37 36 ALA . 27948 1 38 37 ALA . 27948 1 39 38 VAL . 27948 1 40 39 ALA . 27948 1 41 40 VAL . 27948 1 42 41 ALA . 27948 1 43 42 ALA . 27948 1 44 43 GLY . 27948 1 45 44 PRO . 27948 1 46 45 VAL . 27948 1 47 46 GLU . 27948 1 48 47 ALA . 27948 1 49 48 ALA . 27948 1 50 49 GLU . 27948 1 51 50 GLU . 27948 1 52 51 LYS . 27948 1 53 52 THR . 27948 1 54 53 GLU . 27948 1 55 54 PHE . 27948 1 56 55 ASP . 27948 1 57 56 VAL . 27948 1 58 57 ILE . 27948 1 59 58 LEU . 27948 1 60 59 LYS . 27948 1 61 60 ALA . 27948 1 62 61 ALA . 27948 1 63 62 GLY . 27948 1 64 63 ALA . 27948 1 65 64 ASN . 27948 1 66 65 LYS . 27948 1 67 66 VAL . 27948 1 68 67 ALA . 27948 1 69 68 VAL . 27948 1 70 69 ILE . 27948 1 71 70 LYS . 27948 1 72 71 ALA . 27948 1 73 72 VAL . 27948 1 74 73 ARG . 27948 1 75 74 GLY . 27948 1 76 75 ALA . 27948 1 77 76 THR . 27948 1 78 77 GLY . 27948 1 79 78 LEU . 27948 1 80 79 GLY . 27948 1 81 80 LEU . 27948 1 82 81 LYS . 27948 1 83 82 GLU . 27948 1 84 83 ALA . 27948 1 85 84 LYS . 27948 1 86 85 ASP . 27948 1 87 86 LEU . 27948 1 88 87 VAL . 27948 1 89 88 GLU . 27948 1 90 89 CYS . 27948 1 91 90 ALA . 27948 1 92 91 PRO . 27948 1 93 92 ALA . 27948 1 94 93 ALA . 27948 1 95 94 LEU . 27948 1 96 95 LYS . 27948 1 97 96 GLU . 27948 1 98 97 GLY . 27948 1 99 98 VAL . 27948 1 100 99 SER . 27948 1 101 100 LYS . 27948 1 102 101 ASP . 27948 1 103 102 ASP . 27948 1 104 103 ALA . 27948 1 105 104 GLU . 27948 1 106 105 ALA . 27948 1 107 106 LEU . 27948 1 108 107 LYS . 27948 1 109 108 LYS . 27948 1 110 109 ALA . 27948 1 111 110 LEU . 27948 1 112 111 GLU . 27948 1 113 112 GLU . 27948 1 114 113 ALA . 27948 1 115 114 GLY . 27948 1 116 115 ALA . 27948 1 117 116 GLU . 27948 1 118 117 VAL . 27948 1 119 118 GLU . 27948 1 120 119 VAL . 27948 1 121 120 LYS . 27948 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 . MET 1 1 27948 1 . SER 2 2 27948 1 . ILE 3 3 27948 1 . THR 4 4 27948 1 . LYS 5 5 27948 1 . ASP 6 6 27948 1 . GLN 7 7 27948 1 . ILE 8 8 27948 1 . ILE 9 9 27948 1 . GLU 10 10 27948 1 . ALA 11 11 27948 1 . VAL 12 12 27948 1 . ALA 13 13 27948 1 . ALA 14 14 27948 1 . MET 15 15 27948 1 . SER 16 16 27948 1 . VAL 17 17 27948 1 . MET 18 18 27948 1 . ASP 19 19 27948 1 . VAL 20 20 27948 1 . VAL 21 21 27948 1 . GLU 22 22 27948 1 . LEU 23 23 27948 1 . ILE 24 24 27948 1 . SER 25 25 27948 1 . ALA 26 26 27948 1 . MET 27 27 27948 1 . GLU 28 28 27948 1 . GLU 29 29 27948 1 . LYS 30 30 27948 1 . PHE 31 31 27948 1 . GLY 32 32 27948 1 . VAL 33 33 27948 1 . SER 34 34 27948 1 . ALA 35 35 27948 1 . ALA 36 36 27948 1 . ALA 37 37 27948 1 . ALA 38 38 27948 1 . VAL 39 39 27948 1 . ALA 40 40 27948 1 . VAL 41 41 27948 1 . ALA 42 42 27948 1 . ALA 43 43 27948 1 . GLY 44 44 27948 1 . PRO 45 45 27948 1 . VAL 46 46 27948 1 . GLU 47 47 27948 1 . ALA 48 48 27948 1 . ALA 49 49 27948 1 . GLU 50 50 27948 1 . GLU 51 51 27948 1 . LYS 52 52 27948 1 . THR 53 53 27948 1 . GLU 54 54 27948 1 . PHE 55 55 27948 1 . ASP 56 56 27948 1 . VAL 57 57 27948 1 . ILE 58 58 27948 1 . LEU 59 59 27948 1 . LYS 60 60 27948 1 . ALA 61 61 27948 1 . ALA 62 62 27948 1 . GLY 63 63 27948 1 . ALA 64 64 27948 1 . ASN 65 65 27948 1 . LYS 66 66 27948 1 . VAL 67 67 27948 1 . ALA 68 68 27948 1 . VAL 69 69 27948 1 . ILE 70 70 27948 1 . LYS 71 71 27948 1 . ALA 72 72 27948 1 . VAL 73 73 27948 1 . ARG 74 74 27948 1 . GLY 75 75 27948 1 . ALA 76 76 27948 1 . THR 77 77 27948 1 . GLY 78 78 27948 1 . LEU 79 79 27948 1 . GLY 80 80 27948 1 . LEU 81 81 27948 1 . LYS 82 82 27948 1 . GLU 83 83 27948 1 . ALA 84 84 27948 1 . LYS 85 85 27948 1 . ASP 86 86 27948 1 . LEU 87 87 27948 1 . VAL 88 88 27948 1 . GLU 89 89 27948 1 . CYS 90 90 27948 1 . ALA 91 91 27948 1 . PRO 92 92 27948 1 . ALA 93 93 27948 1 . ALA 94 94 27948 1 . LEU 95 95 27948 1 . LYS 96 96 27948 1 . GLU 97 97 27948 1 . GLY 98 98 27948 1 . VAL 99 99 27948 1 . SER 100 100 27948 1 . LYS 101 101 27948 1 . ASP 102 102 27948 1 . ASP 103 103 27948 1 . ALA 104 104 27948 1 . GLU 105 105 27948 1 . ALA 106 106 27948 1 . LEU 107 107 27948 1 . LYS 108 108 27948 1 . LYS 109 109 27948 1 . ALA 110 110 27948 1 . LEU 111 111 27948 1 . GLU 112 112 27948 1 . GLU 113 113 27948 1 . ALA 114 114 27948 1 . GLY 115 115 27948 1 . ALA 116 116 27948 1 . GLU 117 117 27948 1 . VAL 118 118 27948 1 . GLU 119 119 27948 1 . VAL 120 120 27948 1 . LYS 121 121 27948 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 27948 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $bL12_S89C . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli BL21(DE3) . . . . . . . . . . rplL . 27948 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 27948 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $bL12_S89C . 'purified from the natural source' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21b(+) . . . 27948 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27948 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 'bL12 S89C LBT' '[U-13C; U-15N]' . . 1 $bL12_S89C . . 0.9 . . mM . . . . 27948 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 27948 1 3 'magnisium chloride' 'natural abundance' . . . . . . 12 . . mM . . . . 27948 1 4 'ammonium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 27948 1 5 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 27948 1 6 DSS 'natural abundance' . . . . . . 0.001 . . % . . . . 27948 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27948 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 42 . mM 27948 1 pH 7.6 . pH 27948 1 pressure 1 . atm 27948 1 temperature 298 . K 27948 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27948 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 'Version2.4, release 2' _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN ; Department of Biochemistry University of Cambridge 80 Tennis Court Road Old Addenbrooke's Site Cambridge CB2 1GA United Kingdom ; https://www.ccpn.ac.uk/v2-software/software/analysis 27948 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27948 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27948 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27948 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 spectrometer_1 Bruker Avance . 700 . . . 27948 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 27948 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27948 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27948 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27948 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27948 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 27948 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0 internal indirect 1 . . . . . 27948 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_bL12_S89C_LBT_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode bL12_S89C_LBT_shift_list _Assigned_chem_shift_list.Entry_ID 27948 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $DSS _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 '2D 1H-15N HSQC' . . . 27948 1 2 '3D HNCA' . . . 27948 1 3 '3D HN(CO)CA' . . . 27948 1 4 '3D HNCACB' . . . 27948 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 1 $CcpNMR . . 27948 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.Ambiguity_set_ID _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 53 53 THR H H 1 8.1114 . . . . . . . . 52 T HN . 27948 1 2 . 1 1 53 53 THR N N 15 112.1802 . . . . . . . . 52 T N . 27948 1 3 . 1 1 54 54 GLU H H 1 6.7600 . . . . . . . . 53 E HN . 27948 1 4 . 1 1 54 54 GLU N N 15 121.4930 . . . . . . . . 53 E N . 27948 1 5 . 1 1 55 55 PHE H H 1 9.2042 . . . . . . . . 54 F HN . 27948 1 6 . 1 1 55 55 PHE N N 15 120.0948 . . . . . . . . 54 F N . 27948 1 7 . 1 1 56 56 ASP H H 1 8.4298 . . . . . . . . 55 D HN . 27948 1 8 . 1 1 56 56 ASP N N 15 119.1530 . . . . . . . . 55 D N . 27948 1 9 . 1 1 57 57 VAL H H 1 7.5782 . . . . . . . . 56 V HN . 27948 1 10 . 1 1 57 57 VAL N N 15 117.8282 . . . . . . . . 56 V N . 27948 1 11 . 1 1 58 58 ILE H H 1 7.4525 . . . . . . . . 57 I HN . 27948 1 12 . 1 1 58 58 ILE N N 15 126.9872 . . . . . . . . 57 I N . 27948 1 13 . 1 1 62 62 ALA H H 1 5.5453 . . . . . . . . 61 A HN . 27948 1 14 . 1 1 62 62 ALA N N 15 119.7744 . . . . . . . . 61 A N . 27948 1 15 . 1 1 63 63 GLY H H 1 5.6331 . . . . . . . . 62 G HN . 27948 1 16 . 1 1 63 63 GLY N N 15 99.5155 . . . . . . . . 62 G N . 27948 1 17 . 1 1 64 64 ALA H H 1 7.2907 . . . . . . . . 63 A HN . 27948 1 18 . 1 1 64 64 ALA N N 15 119.7387 . . . . . . . . 63 A N . 27948 1 19 . 1 1 65 65 ASN H H 1 8.3447 . . . . . . . . 64 N HN . 27948 1 20 . 1 1 65 65 ASN N N 15 119.9567 . . . . . . . . 64 N N . 27948 1 21 . 1 1 66 66 LYS H H 1 6.4907 . . . . . . . . 65 K HN . 27948 1 22 . 1 1 66 66 LYS N N 15 119.8064 . . . . . . . . 65 K N . 27948 1 23 . 1 1 67 67 VAL H H 1 6.9472 . . . . . . . . 66 V HN . 27948 1 24 . 1 1 67 67 VAL N N 15 115.9324 . . . . . . . . 66 V N . 27948 1 25 . 1 1 68 68 ALA H H 1 6.4216 . . . . . . . . 67 A HN . 27948 1 26 . 1 1 68 68 ALA N N 15 121.3368 . . . . . . . . 67 A N . 27948 1 27 . 1 1 69 69 VAL H H 1 6.6859 . . . . . . . . 68 V HN . 27948 1 28 . 1 1 69 69 VAL N N 15 119.7449 . . . . . . . . 68 V N . 27948 1 29 . 1 1 70 70 ILE H H 1 7.4230 . . . . . . . . 69 I HN . 27948 1 30 . 1 1 70 70 ILE N N 15 120.3907 . . . . . . . . 69 I N . 27948 1 31 . 1 1 71 71 LYS H H 1 7.2182 . . . . . . . . 70 K HN . 27948 1 32 . 1 1 71 71 LYS N N 15 118.4807 . . . . . . . . 70 K N . 27948 1 33 . 1 1 72 72 ALA H H 1 7.5596 . . . . . . . . 71 A HN . 27948 1 34 . 1 1 72 72 ALA N N 15 122.6404 . . . . . . . . 71 A N . 27948 1 35 . 1 1 73 73 VAL H H 1 8.6372 . . . . . . . . 72 V HN . 27948 1 36 . 1 1 73 73 VAL N N 15 119.5265 . . . . . . . . 72 V N . 27948 1 37 . 1 1 74 74 ARG H H 1 9.3593 . . . . . . . . 73 R HN . 27948 1 38 . 1 1 74 74 ARG N N 15 124.0182 . . . . . . . . 73 R N . 27948 1 39 . 1 1 75 75 GLY H H 1 8.9178 . . . . . . . . 74 G HN . 27948 1 40 . 1 1 75 75 GLY N N 15 107.4522 . . . . . . . . 74 G N . 27948 1 41 . 1 1 76 76 ALA H H 1 8.3878 . . . . . . . . 75 A HN . 27948 1 42 . 1 1 76 76 ALA N N 15 120.2016 . . . . . . . . 75 A N . 27948 1 43 . 1 1 77 77 THR H H 1 9.2249 . . . . . . . . 76 T HN . 27948 1 44 . 1 1 77 77 THR N N 15 104.9013 . . . . . . . . 76 T N . 27948 1 45 . 1 1 78 78 GLY H H 1 10.4428 . . . . . . . . 77 G HN . 27948 1 46 . 1 1 78 78 GLY N N 15 114.1791 . . . . . . . . 77 G N . 27948 1 47 . 1 1 79 79 LEU H H 1 11.0783 . . . . . . . . 78 L HN . 27948 1 48 . 1 1 79 79 LEU N N 15 124.5196 . . . . . . . . 78 L N . 27948 1 49 . 1 1 94 94 ALA H H 1 13.9288 . . . . . . . . 93 A HN . 27948 1 50 . 1 1 94 94 ALA N N 15 111.0532 . . . . . . . . 93 A N . 27948 1 51 . 1 1 95 95 LEU H H 1 6.8420 . . . . . . . . 94 L HN . 27948 1 52 . 1 1 95 95 LEU N N 15 120.6947 . . . . . . . . 94 L N . 27948 1 53 . 1 1 96 96 LYS H H 1 6.7510 . . . . . . . . 95 K HN . 27948 1 54 . 1 1 96 96 LYS N N 15 114.0865 . . . . . . . . 95 K N . 27948 1 55 . 1 1 97 97 GLU H H 1 9.4306 . . . . . . . . 96 E HN . 27948 1 56 . 1 1 97 97 GLU N N 15 122.1697 . . . . . . . . 96 E N . 27948 1 57 . 1 1 98 98 GLY H H 1 8.0853 . . . . . . . . 97 G HN . 27948 1 58 . 1 1 98 98 GLY N N 15 113.7392 . . . . . . . . 97 G N . 27948 1 59 . 1 1 99 99 VAL H H 1 9.0631 . . . . . . . . 98 V HN . 27948 1 60 . 1 1 99 99 VAL N N 15 114.7475 . . . . . . . . 98 V N . 27948 1 61 . 1 1 100 100 SER H H 1 9.0722 . . . . . . . . 99 S HN . 27948 1 62 . 1 1 100 100 SER N N 15 115.9839 . . . . . . . . 99 S N . 27948 1 63 . 1 1 101 101 LYS H H 1 8.9899 . . . . . . . . 100 K HN . 27948 1 64 . 1 1 101 101 LYS N N 15 121.6974 . . . . . . . . 100 K N . 27948 1 65 . 1 1 102 102 ASP H H 1 8.2799 . . . . . . . . 101 D HN . 27948 1 66 . 1 1 102 102 ASP N N 15 116.0602 . . . . . . . . 101 D N . 27948 1 67 . 1 1 103 103 ASP H H 1 7.8219 . . . . . . . . 102 D HN . 27948 1 68 . 1 1 103 103 ASP N N 15 122.1400 . . . . . . . . 102 D N . 27948 1 69 . 1 1 104 104 ALA H H 1 8.6136 . . . . . . . . 103 A HN . 27948 1 70 . 1 1 104 104 ALA N N 15 123.5679 . . . . . . . . 103 A N . 27948 1 71 . 1 1 105 105 GLU H H 1 8.0232 . . . . . . . . 104 E HN . 27948 1 72 . 1 1 105 105 GLU N N 15 116.1867 . . . . . . . . 104 E N . 27948 1 73 . 1 1 106 106 ALA H H 1 7.6309 . . . . . . . . 105 A HN . 27948 1 74 . 1 1 106 106 ALA N N 15 121.6746 . . . . . . . . 105 A N . 27948 1 75 . 1 1 107 107 LEU H H 1 7.6298 . . . . . . . . 106 L HN . 27948 1 76 . 1 1 107 107 LEU N N 15 120.7290 . . . . . . . . 106 L N . 27948 1 77 . 1 1 108 108 LYS H H 1 7.9174 . . . . . . . . 107 K HN . 27948 1 78 . 1 1 108 108 LYS N N 15 118.9414 . . . . . . . . 107 K N . 27948 1 79 . 1 1 113 113 GLU H H 1 7.6754 . . . . . . . . 112 E HN . 27948 1 80 . 1 1 113 113 GLU N N 15 121.3392 . . . . . . . . 112 E N . 27948 1 81 . 1 1 114 114 ALA H H 1 6.3117 . . . . . . . . 113 A HN . 27948 1 82 . 1 1 114 114 ALA N N 15 118.0847 . . . . . . . . 113 A N . 27948 1 83 . 1 1 115 115 GLY H H 1 6.9143 . . . . . . . . 114 G HN . 27948 1 84 . 1 1 115 115 GLY N N 15 105.1897 . . . . . . . . 114 G N . 27948 1 85 . 1 1 116 116 ALA H H 1 6.3805 . . . . . . . . 115 A HN . 27948 1 86 . 1 1 116 116 ALA N N 15 120.5282 . . . . . . . . 115 A N . 27948 1 87 . 1 1 117 117 GLU H H 1 6.2271 . . . . . . . . 116 E HN . 27948 1 88 . 1 1 117 117 GLU N N 15 116.3924 . . . . . . . . 116 E N . 27948 1 89 . 1 1 118 118 VAL H H 1 7.8369 . . . . . . . . 117 V HN . 27948 1 90 . 1 1 118 118 VAL N N 15 124.1968 . . . . . . . . 117 V N . 27948 1 91 . 1 1 119 119 GLU H H 1 6.9801 . . . . . . . . 118 E HN . 27948 1 92 . 1 1 119 119 GLU N N 15 123.7387 . . . . . . . . 118 E N . 27948 1 93 . 1 1 120 120 VAL H H 1 7.4580 . . . . . . . . 119 V HN . 27948 1 94 . 1 1 120 120 VAL N N 15 124.9151 . . . . . . . . 119 V N . 27948 1 stop_ save_