data_26592 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26592 _Entry.Title ; The LcrG tip chaperone protein of the Yersinia pestis type III secretion system is partially folded ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-22 _Entry.Accession_date 2015-06-22 _Entry.Last_release_date 2015-12-18 _Entry.Original_release_date 2015-12-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Roberto 'De Guzman' . . . 26592 2 Sukanya Chaudhury . . . 26592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 26592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 163 26592 '15N chemical shifts' 78 26592 '1H chemical shifts' 78 26592 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 . . 2015-12-18 . original BMRB . 26592 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26591 PcrG9-76 26592 stop_ save_ ############### # Citations # ############### save_LcrG_JMB _Citation.Sf_category citations _Citation.Sf_framecode LcrG_JMB _Citation.Entry_ID 26592 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26259880 _Citation.Full_citation . _Citation.Title ; The LcrG Tip Chaperone Protein of the Yersinia pestis Type III Secretion System Is Partially Folded ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 427 _Citation.Journal_issue 19 _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 3096 _Citation.Page_last 3109 _Citation.Year 2015 _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 Sukanya Chaudhury . . . 26592 1 2 Clarice Souza . . . 26592 1 3 Gregory Plano . V. . 26592 1 4 Roberto 'De Guzman' . N. . 26592 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID LcrG 26592 1 NMR 26592 1 'type III secretion' 26592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26592 _Assembly.ID 1 _Assembly.Name LcrG _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 7668 _Assembly.Enzyme_commission_number . _Assembly.Details . _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 'LcrG 7-73' 1 $LcrG A . yes 'partially disordered' no no . . . 26592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LcrG _Entity.Sf_category entity _Entity.Sf_framecode LcrG _Entity.Entry_ID 26592 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name LcrG _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 ; DEYDKTLKQAELAIADSDHR AKLLQEMSADIGLTPEAVMK IFAGRSAEEIKPAERELLDE IKRQRER ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The sequence corresponds to LcrG residues 7-73' _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'LcrG 7-73' _Entity.Mutation C34S _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'chaperone to type III secretion system tip protein LcrV' 26592 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 7 ASP . 26592 1 2 8 GLU . 26592 1 3 9 TYR . 26592 1 4 10 ASP . 26592 1 5 11 LYS . 26592 1 6 12 THR . 26592 1 7 13 LEU . 26592 1 8 14 LYS . 26592 1 9 15 GLN . 26592 1 10 16 ALA . 26592 1 11 17 GLU . 26592 1 12 18 LEU . 26592 1 13 19 ALA . 26592 1 14 20 ILE . 26592 1 15 21 ALA . 26592 1 16 22 ASP . 26592 1 17 23 SER . 26592 1 18 24 ASP . 26592 1 19 25 HIS . 26592 1 20 26 ARG . 26592 1 21 27 ALA . 26592 1 22 28 LYS . 26592 1 23 29 LEU . 26592 1 24 30 LEU . 26592 1 25 31 GLN . 26592 1 26 32 GLU . 26592 1 27 33 MET . 26592 1 28 34 SER . 26592 1 29 35 ALA . 26592 1 30 36 ASP . 26592 1 31 37 ILE . 26592 1 32 38 GLY . 26592 1 33 39 LEU . 26592 1 34 40 THR . 26592 1 35 41 PRO . 26592 1 36 42 GLU . 26592 1 37 43 ALA . 26592 1 38 44 VAL . 26592 1 39 45 MET . 26592 1 40 46 LYS . 26592 1 41 47 ILE . 26592 1 42 48 PHE . 26592 1 43 49 ALA . 26592 1 44 50 GLY . 26592 1 45 51 ARG . 26592 1 46 52 SER . 26592 1 47 53 ALA . 26592 1 48 54 GLU . 26592 1 49 55 GLU . 26592 1 50 56 ILE . 26592 1 51 57 LYS . 26592 1 52 58 PRO . 26592 1 53 59 ALA . 26592 1 54 60 GLU . 26592 1 55 61 ARG . 26592 1 56 62 GLU . 26592 1 57 63 LEU . 26592 1 58 64 LEU . 26592 1 59 65 ASP . 26592 1 60 66 GLU . 26592 1 61 67 ILE . 26592 1 62 68 LYS . 26592 1 63 69 ARG . 26592 1 64 70 GLN . 26592 1 65 71 ARG . 26592 1 66 72 GLU . 26592 1 67 73 ARG . 26592 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 . ASP 1 1 26592 1 . GLU 2 2 26592 1 . TYR 3 3 26592 1 . ASP 4 4 26592 1 . LYS 5 5 26592 1 . THR 6 6 26592 1 . LEU 7 7 26592 1 . LYS 8 8 26592 1 . GLN 9 9 26592 1 . ALA 10 10 26592 1 . GLU 11 11 26592 1 . LEU 12 12 26592 1 . ALA 13 13 26592 1 . ILE 14 14 26592 1 . ALA 15 15 26592 1 . ASP 16 16 26592 1 . SER 17 17 26592 1 . ASP 18 18 26592 1 . HIS 19 19 26592 1 . ARG 20 20 26592 1 . ALA 21 21 26592 1 . LYS 22 22 26592 1 . LEU 23 23 26592 1 . LEU 24 24 26592 1 . GLN 25 25 26592 1 . GLU 26 26 26592 1 . MET 27 27 26592 1 . SER 28 28 26592 1 . ALA 29 29 26592 1 . ASP 30 30 26592 1 . ILE 31 31 26592 1 . GLY 32 32 26592 1 . LEU 33 33 26592 1 . THR 34 34 26592 1 . PRO 35 35 26592 1 . GLU 36 36 26592 1 . ALA 37 37 26592 1 . VAL 38 38 26592 1 . MET 39 39 26592 1 . LYS 40 40 26592 1 . ILE 41 41 26592 1 . PHE 42 42 26592 1 . ALA 43 43 26592 1 . GLY 44 44 26592 1 . ARG 45 45 26592 1 . SER 46 46 26592 1 . ALA 47 47 26592 1 . GLU 48 48 26592 1 . GLU 49 49 26592 1 . ILE 50 50 26592 1 . LYS 51 51 26592 1 . PRO 52 52 26592 1 . ALA 53 53 26592 1 . GLU 54 54 26592 1 . ARG 55 55 26592 1 . GLU 56 56 26592 1 . LEU 57 57 26592 1 . LEU 58 58 26592 1 . ASP 59 59 26592 1 . GLU 60 60 26592 1 . ILE 61 61 26592 1 . LYS 62 62 26592 1 . ARG 63 63 26592 1 . GLN 64 64 26592 1 . ARG 65 65 26592 1 . GLU 66 66 26592 1 . ARG 67 67 26592 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 26592 _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 $LcrG . 632 organism . 'Yersinia pestis' enterobacteria . . Bacteria . Yersinia pestis . . . . . . . . . . . . . 26592 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 26592 _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 $LcrG . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-21a . . . 26592 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26592 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This is free LcrG' _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 LcrG '[U-99% 13C; U-99% 15N]' . . 1 $LcrG . . 0.9 . . mM . . . . 26592 1 2 'sodium phosphate' 'natural abundance' . . . . . . . . . mM . . . . 26592 1 3 'sodium chloride' 'natural abundance' . . . . . . . . . mM . . . . 26592 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26592 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26592 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26592 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'LcrG is labelled here and it is in complex with LcrV' _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 'LcrG in complex with LcrV' 'U-99% 13C; U-99% 15N]' . . 1 $LcrG . . 0.6 . . mM . . . . 26592 2 2 'sodium phosphate' 'natural abundance' . . . . . . . . . mM . . . . 26592 2 3 'sodium chloride' 'natural abundance' . . . . . . . . . mM . . . . 26592 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26592 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26592 2 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 26592 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'This is free LcrG' 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' 10 . mM 26592 1 pH 7.0 . pH 26592 1 pressure 1 . atm 26592 1 temperature 273 . K 26592 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 26592 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'LcrG is labeled and in complex with LcrV' 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' 10 . mM 26592 2 pH 7.0 . pH 26592 2 temperature 273 . K 26592 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26592 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26592 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26592 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26592 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26592 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26592 2 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 26592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 26592 _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 spectrometer_1 Bruker Avance . 800 . . . 26592 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 26592 _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 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 6 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26592 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26592 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'This is for the free LcrG file' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.00 external indirect 1.00 . . . . . . . . . 26592 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external indirect 1.00 . . . . . . . . . 26592 1 N 15 DSS nitrogen . . . . ppm 0.00 external indirect 1.00 . . . . . . . . . 26592 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 26592 _Chem_shift_reference.ID 2 _Chem_shift_reference.Details 'This is for the file LcrG in complex with LcrV' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . ppm 0.0 external indirect 1.00 . . . . . . . . . 26592 2 H 1 DSS 'methyl protons' . . . . ppm 0.0 external indirect 1.00 . . . . . . . . . 26592 2 N 15 DSS nitrogen . . . . ppm 0.0 external indirect 1.00 . . . . . . . . . 26592 2 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26592 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _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' . . . 26592 1 2 '3D HNCA' . . . 26592 1 3 '3D HNCACB' . . . 26592 1 4 '3D CBCA(CO)NH' . . . 26592 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 ASP H H 1 8.267 . . . . . . . 7 D HN . 26592 1 2 . 1 1 1 1 ASP CA C 13 52.126 . . . . . . . 7 D CA . 26592 1 3 . 1 1 1 1 ASP CB C 13 41.158 . . . . . . . 7 D CB . 26592 1 4 . 1 1 1 1 ASP N N 15 120.966 . . . . . . . 7 D N . 26592 1 5 . 1 1 2 2 GLU H H 1 8.288 . . . . . . . 8 E HN . 26592 1 6 . 1 1 2 2 GLU CA C 13 54.374 . . . . . . . 8 E CA . 26592 1 7 . 1 1 2 2 GLU CB C 13 29.969 . . . . . . . 8 E CB . 26592 1 8 . 1 1 2 2 GLU N N 15 120.324 . . . . . . . 8 E N . 26592 1 9 . 1 1 3 3 TYR H H 1 8.070 . . . . . . . 9 Y HN . 26592 1 10 . 1 1 3 3 TYR CA C 13 55.919 . . . . . . . 9 Y CA . 26592 1 11 . 1 1 3 3 TYR CB C 13 38.550 . . . . . . . 9 Y CB . 26592 1 12 . 1 1 3 3 TYR N N 15 120.610 . . . . . . . 9 Y N . 26592 1 13 . 1 1 4 4 ASP H H 1 8.198 . . . . . . . 10 D HN . 26592 1 14 . 1 1 4 4 ASP CA C 13 52.188 . . . . . . . 10 D CA . 26592 1 15 . 1 1 4 4 ASP CB C 13 41.017 . . . . . . . 10 D CB . 26592 1 16 . 1 1 4 4 ASP N N 15 121.091 . . . . . . . 10 D N . 26592 1 17 . 1 1 5 5 LYS H H 1 8.197 . . . . . . . 11 K HN . 26592 1 18 . 1 1 5 5 LYS CA C 13 54.953 . . . . . . . 11 K CA . 26592 1 19 . 1 1 5 5 LYS CB C 13 40.889 . . . . . . . 11 K CB . 26592 1 20 . 1 1 5 5 LYS N N 15 121.894 . . . . . . . 11 K N . 26592 1 21 . 1 1 6 6 THR H H 1 8.157 . . . . . . . 12 T HN . 26592 1 22 . 1 1 6 6 THR CA C 13 61.054 . . . . . . . 12 T CA . 26592 1 23 . 1 1 6 6 THR CB C 13 69.275 . . . . . . . 12 T CB . 26592 1 24 . 1 1 6 6 THR N N 15 114.385 . . . . . . . 12 T N . 26592 1 25 . 1 1 7 7 LEU H H 1 7.917 . . . . . . . 13 L HN . 26592 1 26 . 1 1 7 7 LEU CA C 13 53.439 . . . . . . . 13 L CA . 26592 1 27 . 1 1 7 7 LEU CB C 13 41.847 . . . . . . . 13 L CB . 26592 1 28 . 1 1 7 7 LEU N N 15 123.512 . . . . . . . 13 L N . 26592 1 29 . 1 1 8 8 LYS H H 1 8.109 . . . . . . . 14 K HN . 26592 1 30 . 1 1 8 8 LYS CA C 13 56.664 . . . . . . . 14 K CA . 26592 1 31 . 1 1 8 8 LYS CB C 13 32.466 . . . . . . . 14 K CB . 26592 1 32 . 1 1 8 8 LYS N N 15 121.089 . . . . . . . 14 K N . 26592 1 33 . 1 1 9 9 GLN H H 1 8.217 . . . . . . . 15 Q HN . 26592 1 34 . 1 1 9 9 GLN CA C 13 56.905 . . . . . . . 15 Q CA . 26592 1 35 . 1 1 9 9 GLN CB C 13 29.066 . . . . . . . 15 Q CB . 26592 1 36 . 1 1 9 9 GLN N N 15 120.491 . . . . . . . 15 Q N . 26592 1 37 . 1 1 10 10 ALA H H 1 8.205 . . . . . . . 16 A HN . 26592 1 38 . 1 1 10 10 ALA CA C 13 53.596 . . . . . . . 16 A CA . 26592 1 39 . 1 1 10 10 ALA CB C 13 22.295 . . . . . . . 16 A CB . 26592 1 40 . 1 1 10 10 ALA N N 15 124.125 . . . . . . . 16 A N . 26592 1 41 . 1 1 11 11 GLU H H 1 8.302 . . . . . . . 17 E HN . 26592 1 42 . 1 1 11 11 GLU CA C 13 57.308 . . . . . . . 17 E CA . 26592 1 43 . 1 1 11 11 GLU CB C 13 30.063 . . . . . . . 17 E CB . 26592 1 44 . 1 1 11 11 GLU N N 15 117.820 . . . . . . . 17 E N . 26592 1 45 . 1 1 12 12 LEU H H 1 8.033 . . . . . . . 18 L HN . 26592 1 46 . 1 1 12 12 LEU CA C 13 55.826 . . . . . . . 18 L CA . 26592 1 47 . 1 1 12 12 LEU CB C 13 42.193 . . . . . . . 18 L CB . 26592 1 48 . 1 1 12 12 LEU N N 15 121.792 . . . . . . . 18 L N . 26592 1 49 . 1 1 13 13 ALA H H 1 8.063 . . . . . . . 19 A HN . 26592 1 50 . 1 1 13 13 ALA CA C 13 52.969 . . . . . . . 19 A CA . 26592 1 51 . 1 1 13 13 ALA CB C 13 18.922 . . . . . . . 19 A CB . 26592 1 52 . 1 1 13 13 ALA N N 15 122.709 . . . . . . . 19 A N . 26592 1 53 . 1 1 14 14 ILE H H 1 7.844 . . . . . . . 20 I HN . 26592 1 54 . 1 1 14 14 ILE CA C 13 61.569 . . . . . . . 20 I CA . 26592 1 55 . 1 1 14 14 ILE CB C 13 38.542 . . . . . . . 20 I CB . 26592 1 56 . 1 1 14 14 ILE N N 15 118.834 . . . . . . . 20 I N . 26592 1 57 . 1 1 15 15 ALA H H 1 8.172 . . . . . . . 21 A HN . 26592 1 58 . 1 1 15 15 ALA CA C 13 52.987 . . . . . . . 21 A CA . 26592 1 59 . 1 1 15 15 ALA CB C 13 19.214 . . . . . . . 21 A CB . 26592 1 60 . 1 1 15 15 ALA N N 15 126.756 . . . . . . . 21 A N . 26592 1 61 . 1 1 16 16 ASP H H 1 8.171 . . . . . . . 22 D HN . 26592 1 62 . 1 1 16 16 ASP CA C 13 54.922 . . . . . . . 22 D CA . 26592 1 63 . 1 1 16 16 ASP CB C 13 41.195 . . . . . . . 22 D CB . 26592 1 64 . 1 1 16 16 ASP N N 15 119.118 . . . . . . . 22 D N . 26592 1 65 . 1 1 17 17 SER H H 1 8.262 . . . . . . . 23 S HN . 26592 1 66 . 1 1 17 17 SER CA C 13 61.692 . . . . . . . 23 S CA . 26592 1 67 . 1 1 17 17 SER CB C 13 61.668 . . . . . . . 23 S CB . 26592 1 68 . 1 1 17 17 SER N N 15 115.865 . . . . . . . 23 S N . 26592 1 69 . 1 1 18 18 ASP H H 1 8.320 . . . . . . . 24 D HN . 26592 1 70 . 1 1 18 18 ASP CA C 13 55.515 . . . . . . . 24 D CA . 26592 1 71 . 1 1 18 18 ASP CB C 13 40.821 . . . . . . . 24 D CB . 26592 1 72 . 1 1 18 18 ASP N N 15 122.313 . . . . . . . 24 D N . 26592 1 73 . 1 1 21 21 ALA H H 1 8.038 . . . . . . . 27 A HN . 26592 1 74 . 1 1 21 21 ALA CA C 13 54.276 . . . . . . . 27 A CA . 26592 1 75 . 1 1 21 21 ALA CB C 13 18.437 . . . . . . . 27 A CB . 26592 1 76 . 1 1 21 21 ALA N N 15 121.794 . . . . . . . 27 A N . 26592 1 77 . 1 1 22 22 LYS H H 1 7.883 . . . . . . . 28 K HN . 26592 1 78 . 1 1 22 22 LYS CA C 13 58.070 . . . . . . . 28 K CA . 26592 1 79 . 1 1 22 22 LYS CB C 13 32.521 . . . . . . . 28 K CB . 26592 1 80 . 1 1 22 22 LYS N N 15 119.389 . . . . . . . 28 K N . 26592 1 81 . 1 1 23 23 LEU H H 1 7.950 . . . . . . . 29 L HN . 26592 1 82 . 1 1 23 23 LEU CA C 13 56.778 . . . . . . . 29 L CA . 26592 1 83 . 1 1 23 23 LEU CB C 13 41.807 . . . . . . . 29 L CB . 26592 1 84 . 1 1 23 23 LEU N N 15 120.992 . . . . . . . 29 L N . 26592 1 85 . 1 1 24 24 LEU H H 1 8.248 . . . . . . . 30 L HN . 26592 1 86 . 1 1 24 24 LEU CA C 13 56.424 . . . . . . . 30 L CA . 26592 1 87 . 1 1 24 24 LEU CB C 13 40.647 . . . . . . . 30 L CB . 26592 1 88 . 1 1 24 24 LEU N N 15 120.090 . . . . . . . 30 L N . 26592 1 89 . 1 1 25 25 GLN H H 1 8.065 . . . . . . . 31 Q HN . 26592 1 90 . 1 1 25 25 GLN CA C 13 58.283 . . . . . . . 31 Q CA . 26592 1 91 . 1 1 25 25 GLN CB C 13 29.616 . . . . . . . 31 Q CB . 26592 1 92 . 1 1 25 25 GLN N N 15 121.025 . . . . . . . 31 Q N . 26592 1 93 . 1 1 27 27 MET H H 1 8.222 . . . . . . . 33 M HN . 26592 1 94 . 1 1 27 27 MET CA C 13 56.887 . . . . . . . 33 M CA . 26592 1 95 . 1 1 27 27 MET CB C 13 33.194 . . . . . . . 33 M CB . 26592 1 96 . 1 1 27 27 MET N N 15 119.221 . . . . . . . 33 M N . 26592 1 97 . 1 1 28 28 SER H H 1 8.065 . . . . . . . 34 S HN . 26592 1 98 . 1 1 28 28 SER CA C 13 59.508 . . . . . . . 34 S CA . 26592 1 99 . 1 1 28 28 SER CB C 13 63.376 . . . . . . . 34 S CB . 26592 1 100 . 1 1 28 28 SER N N 15 115.185 . . . . . . . 34 S N . 26592 1 101 . 1 1 29 29 ALA H H 1 8.038 . . . . . . . 35 A HN . 26592 1 102 . 1 1 29 29 ALA CA C 13 53.382 . . . . . . . 35 A CA . 26592 1 103 . 1 1 29 29 ALA CB C 13 19.031 . . . . . . . 35 A CB . 26592 1 104 . 1 1 29 29 ALA N N 15 124.872 . . . . . . . 35 A N . 26592 1 105 . 1 1 30 30 ASP H H 1 8.215 . . . . . . . 36 D HN . 26592 1 106 . 1 1 30 30 ASP CA C 13 57.514 . . . . . . . 36 D CA . 26592 1 107 . 1 1 30 30 ASP CB C 13 30.011 . . . . . . . 36 D CB . 26592 1 108 . 1 1 30 30 ASP N N 15 119.221 . . . . . . . 36 D N . 26592 1 109 . 1 1 31 31 ILE CA C 13 61.617 . . . . . . . 37 I CA . 26592 1 110 . 1 1 31 31 ILE CB C 13 38.621 . . . . . . . 37 I CB . 26592 1 111 . 1 1 32 32 GLY H H 1 8.257 . . . . . . . 38 G HN . 26592 1 112 . 1 1 32 32 GLY CA C 13 45.519 . . . . . . . 38 G CA . 26592 1 113 . 1 1 32 32 GLY N N 15 110.709 . . . . . . . 38 G N . 26592 1 114 . 1 1 33 33 LEU H H 1 7.835 . . . . . . . 39 L HN . 26592 1 115 . 1 1 33 33 LEU CA C 13 54.335 . . . . . . . 39 L CA . 26592 1 116 . 1 1 33 33 LEU CB C 13 43.319 . . . . . . . 39 L CB . 26592 1 117 . 1 1 33 33 LEU N N 15 121.002 . . . . . . . 39 L N . 26592 1 118 . 1 1 34 34 THR H H 1 7.874 . . . . . . . 40 T HN . 26592 1 119 . 1 1 34 34 THR CA C 13 59.567 . . . . . . . 40 T CA . 26592 1 120 . 1 1 34 34 THR CB C 13 69.090 . . . . . . . 40 T CB . 26592 1 121 . 1 1 34 34 THR N N 15 114.336 . . . . . . . 40 T N . 26592 1 122 . 1 1 35 35 PRO CA C 13 65.294 . . . . . . . 41 P CA . 26592 1 123 . 1 1 35 35 PRO CB C 13 32.089 . . . . . . . 41 P CB . 26592 1 124 . 1 1 36 36 GLU H H 1 8.093 . . . . . . . 42 E HN . 26592 1 125 . 1 1 36 36 GLU CA C 13 59.119 . . . . . . . 42 E CA . 26592 1 126 . 1 1 36 36 GLU CB C 13 29.112 . . . . . . . 42 E CB . 26592 1 127 . 1 1 36 36 GLU N N 15 119.130 . . . . . . . 42 E N . 26592 1 128 . 1 1 37 37 ALA H H 1 7.944 . . . . . . . 43 A HN . 26592 1 129 . 1 1 37 37 ALA CA C 13 54.310 . . . . . . . 43 A CA . 26592 1 130 . 1 1 37 37 ALA CB C 13 19.243 . . . . . . . 43 A CB . 26592 1 131 . 1 1 37 37 ALA N N 15 123.441 . . . . . . . 43 A N . 26592 1 132 . 1 1 38 38 VAL H H 1 7.945 . . . . . . . 44 V HN . 26592 1 133 . 1 1 38 38 VAL CA C 13 65.127 . . . . . . . 44 V CA . 26592 1 134 . 1 1 38 38 VAL CB C 13 31.878 . . . . . . . 44 V CB . 26592 1 135 . 1 1 38 38 VAL N N 15 118.204 . . . . . . . 44 V N . 26592 1 136 . 1 1 39 39 MET H H 1 8.602 . . . . . . . 45 M HN . 26592 1 137 . 1 1 39 39 MET CA C 13 59.209 . . . . . . . 45 M CA . 26592 1 138 . 1 1 39 39 MET CB C 13 29.170 . . . . . . . 45 M CB . 26592 1 139 . 1 1 39 39 MET N N 15 117.582 . . . . . . . 45 M N . 26592 1 140 . 1 1 42 42 PHE CA C 13 58.858 . . . . . . . 48 F CA . 26592 1 141 . 1 1 42 42 PHE CB C 13 39.167 . . . . . . . 48 F CB . 26592 1 142 . 1 1 43 43 ALA H H 1 7.985 . . . . . . . 49 A HN . 26592 1 143 . 1 1 43 43 ALA CA C 13 53.445 . . . . . . . 49 A CA . 26592 1 144 . 1 1 43 43 ALA CB C 13 18.877 . . . . . . . 49 A CB . 26592 1 145 . 1 1 43 43 ALA N N 15 123.612 . . . . . . . 49 A N . 26592 1 146 . 1 1 44 44 GLY H H 1 8.077 . . . . . . . 50 G HN . 26592 1 147 . 1 1 44 44 GLY CA C 13 45.464 . . . . . . . 50 G CA . 26592 1 148 . 1 1 44 44 GLY N N 15 107.113 . . . . . . . 50 G N . 26592 1 149 . 1 1 45 45 ARG H H 1 7.898 . . . . . . . 51 R HN . 26592 1 150 . 1 1 45 45 ARG CA C 13 55.833 . . . . . . . 51 R CA . 26592 1 151 . 1 1 45 45 ARG CB C 13 31.147 . . . . . . . 51 R CB . 26592 1 152 . 1 1 45 45 ARG N N 15 120.097 . . . . . . . 51 R N . 26592 1 153 . 1 1 46 46 SER H H 1 8.476 . . . . . . . 52 S HN . 26592 1 154 . 1 1 46 46 SER CA C 13 58.239 . . . . . . . 52 S CA . 26592 1 155 . 1 1 46 46 SER CB C 13 64.022 . . . . . . . 52 S CB . 26592 1 156 . 1 1 46 46 SER N N 15 117.338 . . . . . . . 52 S N . 26592 1 157 . 1 1 47 47 ALA H H 1 8.488 . . . . . . . 53 A HN . 26592 1 158 . 1 1 47 47 ALA CA C 13 53.605 . . . . . . . 53 A CA . 26592 1 159 . 1 1 47 47 ALA CB C 13 18.989 . . . . . . . 53 A CB . 26592 1 160 . 1 1 47 47 ALA N N 15 125.398 . . . . . . . 53 A N . 26592 1 161 . 1 1 48 48 GLU H H 1 8.285 . . . . . . . 54 E HN . 26592 1 162 . 1 1 48 48 GLU CA C 13 56.715 . . . . . . . 54 E CA . 26592 1 163 . 1 1 48 48 GLU CB C 13 29.503 . . . . . . . 54 E CB . 26592 1 164 . 1 1 48 48 GLU N N 15 118.614 . . . . . . . 54 E N . 26592 1 165 . 1 1 49 49 GLU H H 1 8.027 . . . . . . . 55 E HN . 26592 1 166 . 1 1 49 49 GLU CA C 13 56.539 . . . . . . . 55 E CA . 26592 1 167 . 1 1 49 49 GLU CB C 13 30.751 . . . . . . . 55 E CB . 26592 1 168 . 1 1 49 49 GLU N N 15 119.902 . . . . . . . 55 E N . 26592 1 169 . 1 1 50 50 ILE H H 1 7.881 . . . . . . . 56 I HN . 26592 1 170 . 1 1 50 50 ILE CA C 13 61.118 . . . . . . . 56 I CA . 26592 1 171 . 1 1 50 50 ILE CB C 13 38.216 . . . . . . . 56 I CB . 26592 1 172 . 1 1 50 50 ILE N N 15 122.056 . . . . . . . 56 I N . 26592 1 173 . 1 1 51 51 LYS H H 1 8.590 . . . . . . . 57 K HN . 26592 1 174 . 1 1 51 51 LYS CA C 13 54.790 . . . . . . . 57 K CA . 26592 1 175 . 1 1 51 51 LYS CB C 13 31.862 . . . . . . . 57 K CB . 26592 1 176 . 1 1 51 51 LYS N N 15 127.292 . . . . . . . 57 K N . 26592 1 177 . 1 1 52 52 PRO CA C 13 64.670 . . . . . . . 58 P CA . 26592 1 178 . 1 1 53 53 ALA H H 1 8.451 . . . . . . . 59 A HN . 26592 1 179 . 1 1 53 53 ALA CA C 13 53.626 . . . . . . . 59 A CA . 26592 1 180 . 1 1 53 53 ALA CB C 13 19.001 . . . . . . . 59 A CB . 26592 1 181 . 1 1 53 53 ALA N N 15 121.460 . . . . . . . 59 A N . 26592 1 182 . 1 1 54 54 GLU H H 1 7.996 . . . . . . . 60 E HN . 26592 1 183 . 1 1 54 54 GLU CA C 13 57.845 . . . . . . . 60 E CA . 26592 1 184 . 1 1 54 54 GLU CB C 13 29.942 . . . . . . . 60 E CB . 26592 1 185 . 1 1 54 54 GLU N N 15 118.943 . . . . . . . 60 E N . 26592 1 186 . 1 1 55 55 ARG H H 1 8.209 . . . . . . . 61 R HN . 26592 1 187 . 1 1 55 55 ARG CA C 13 57.964 . . . . . . . 61 R CA . 26592 1 188 . 1 1 55 55 ARG CB C 13 29.961 . . . . . . . 61 R CB . 26592 1 189 . 1 1 55 55 ARG N N 15 119.469 . . . . . . . 61 R N . 26592 1 190 . 1 1 56 56 GLU H H 1 8.199 . . . . . . . 62 E HN . 26592 1 191 . 1 1 56 56 GLU CA C 13 58.114 . . . . . . . 62 E CA . 26592 1 192 . 1 1 56 56 GLU CB C 13 29.900 . . . . . . . 62 E CB . 26592 1 193 . 1 1 56 56 GLU N N 15 120.213 . . . . . . . 62 E N . 26592 1 194 . 1 1 57 57 LEU H H 1 7.823 . . . . . . . 63 L HN . 26592 1 195 . 1 1 57 57 LEU CA C 13 56.663 . . . . . . . 63 L CA . 26592 1 196 . 1 1 57 57 LEU CB C 13 41.842 . . . . . . . 63 L CB . 26592 1 197 . 1 1 57 57 LEU N N 15 121.688 . . . . . . . 63 L N . 26592 1 198 . 1 1 58 58 LEU H H 1 8.056 . . . . . . . 64 L HN . 26592 1 199 . 1 1 58 58 LEU CA C 13 57.300 . . . . . . . 64 L CA . 26592 1 200 . 1 1 58 58 LEU CB C 13 41.747 . . . . . . . 64 L CB . 26592 1 201 . 1 1 58 58 LEU N N 15 120.308 . . . . . . . 64 L N . 26592 1 202 . 1 1 59 59 ASP H H 1 8.071 . . . . . . . 65 D HN . 26592 1 203 . 1 1 59 59 ASP CA C 13 56.733 . . . . . . . 65 D CA . 26592 1 204 . 1 1 59 59 ASP CB C 13 41.720 . . . . . . . 65 D CB . 26592 1 205 . 1 1 59 59 ASP N N 15 119.993 . . . . . . . 65 D N . 26592 1 206 . 1 1 60 60 GLU H H 1 7.799 . . . . . . . 66 E HN . 26592 1 207 . 1 1 60 60 GLU CA C 13 58.221 . . . . . . . 66 E CA . 26592 1 208 . 1 1 60 60 GLU CB C 13 33.195 . . . . . . . 66 E CB . 26592 1 209 . 1 1 60 60 GLU N N 15 119.814 . . . . . . . 66 E N . 26592 1 210 . 1 1 61 61 ILE H H 1 7.912 . . . . . . . 67 I HN . 26592 1 211 . 1 1 61 61 ILE CA C 13 63.514 . . . . . . . 67 I CA . 26592 1 212 . 1 1 61 61 ILE CB C 13 38.062 . . . . . . . 67 I CB . 26592 1 213 . 1 1 61 61 ILE N N 15 120.430 . . . . . . . 67 I N . 26592 1 214 . 1 1 62 62 LYS H H 1 8.002 . . . . . . . 68 K HN . 26592 1 215 . 1 1 62 62 LYS CA C 13 60.992 . . . . . . . 68 K CA . 26592 1 216 . 1 1 62 62 LYS CB C 13 32.507 . . . . . . . 68 K CB . 26592 1 217 . 1 1 62 62 LYS N N 15 121.210 . . . . . . . 68 K N . 26592 1 218 . 1 1 63 63 ARG H H 1 7.953 . . . . . . . 69 R HN . 26592 1 219 . 1 1 63 63 ARG CA C 13 57.883 . . . . . . . 69 R CA . 26592 1 220 . 1 1 63 63 ARG CB C 13 30.538 . . . . . . . 69 R CB . 26592 1 221 . 1 1 63 63 ARG N N 15 119.313 . . . . . . . 69 R N . 26592 1 222 . 1 1 64 64 GLN H H 1 8.066 . . . . . . . 70 Q HN . 26592 1 223 . 1 1 64 64 GLN CA C 13 56.869 . . . . . . . 70 Q CA . 26592 1 224 . 1 1 64 64 GLN CB C 13 28.913 . . . . . . . 70 Q CB . 26592 1 225 . 1 1 64 64 GLN N N 15 119.094 . . . . . . . 70 Q N . 26592 1 226 . 1 1 65 65 ARG H H 1 8.026 . . . . . . . 71 R HN . 26592 1 227 . 1 1 65 65 ARG CA C 13 56.761 . . . . . . . 71 R CA . 26592 1 228 . 1 1 65 65 ARG CB C 13 30.804 . . . . . . . 71 R CB . 26592 1 229 . 1 1 65 65 ARG N N 15 119.731 . . . . . . . 71 R N . 26592 1 230 . 1 1 66 66 GLU H H 1 8.139 . . . . . . . 72 E HN . 26592 1 231 . 1 1 66 66 GLU CA C 13 56.633 . . . . . . . 72 E CA . 26592 1 232 . 1 1 66 66 GLU CB C 13 30.208 . . . . . . . 72 E CB . 26592 1 233 . 1 1 66 66 GLU N N 15 121.104 . . . . . . . 72 E N . 26592 1 234 . 1 1 67 67 ARG H H 1 7.754 . . . . . . . 73 R HN . 26592 1 235 . 1 1 67 67 ARG CA C 13 57.571 . . . . . . . 73 R CA . 26592 1 236 . 1 1 67 67 ARG CB C 13 31.478 . . . . . . . 73 R CB . 26592 1 237 . 1 1 67 67 ARG N N 15 126.158 . . . . . . . 73 R N . 26592 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 26592 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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 5 '2D 1H-15N HSQC' . . . 26592 2 6 '3D HNCA' . . . 26592 2 7 '3D HNCACB' . . . 26592 2 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 46 46 SER H H 1 8.339 . . . . . . . 52 S HN . 26592 2 2 . 1 1 46 46 SER CA C 13 58.440 . . . . . . . 52 S CA . 26592 2 3 . 1 1 46 46 SER CB C 13 61.919 . . . . . . . 52 S CB . 26592 2 4 . 1 1 46 46 SER N N 15 116.896 . . . . . . . 52 S N . 26592 2 5 . 1 1 47 47 ALA H H 1 8.339 . . . . . . . 53 A HN . 26592 2 6 . 1 1 47 47 ALA CA C 13 52.651 . . . . . . . 53 A CA . 26592 2 7 . 1 1 47 47 ALA CB C 13 19.319 . . . . . . . 53 A CB . 26592 2 8 . 1 1 47 47 ALA N N 15 125.746 . . . . . . . 53 A N . 26592 2 9 . 1 1 48 48 GLU H H 1 8.241 . . . . . . . 54 E HN . 26592 2 10 . 1 1 48 48 GLU CA C 13 56.706 . . . . . . . 54 E CA . 26592 2 11 . 1 1 48 48 GLU CB C 13 30.286 . . . . . . . 54 E CB . 26592 2 12 . 1 1 48 48 GLU N N 15 125.746 . . . . . . . 54 E N . 26592 2 13 . 1 1 49 49 GLU H H 1 8.276 . . . . . . . 55 E HN . 26592 2 14 . 1 1 49 49 GLU CA C 13 56.491 . . . . . . . 55 E CA . 26592 2 15 . 1 1 49 49 GLU CB C 13 30.470 . . . . . . . 55 E CB . 26592 2 16 . 1 1 49 49 GLU N N 15 122.051 . . . . . . . 55 E N . 26592 2 17 . 1 1 50 50 ILE H H 1 8.165 . . . . . . . 56 I HN . 26592 2 18 . 1 1 50 50 ILE CA C 13 60.945 . . . . . . . 56 I CA . 26592 2 19 . 1 1 50 50 ILE CB C 13 38.335 . . . . . . . 56 I CB . 26592 2 20 . 1 1 50 50 ILE N N 15 123.168 . . . . . . . 56 I N . 26592 2 21 . 1 1 51 51 LYS H H 1 8.515 . . . . . . . 57 K HN . 26592 2 22 . 1 1 51 51 LYS CA C 13 54.248 . . . . . . . 57 K CA . 26592 2 23 . 1 1 51 51 LYS CB C 13 32.191 . . . . . . . 57 K CB . 26592 2 24 . 1 1 51 51 LYS N N 15 127.636 . . . . . . . 57 K N . 26592 2 25 . 1 1 52 52 PRO CA C 13 63.710 . . . . . . . 58 P CA . 26592 2 26 . 1 1 52 52 PRO CB C 13 32.068 . . . . . . . 58 P CB . 26592 2 27 . 1 1 53 53 ALA H H 1 8.453 . . . . . . . 59 A HN . 26592 2 28 . 1 1 53 53 ALA CA C 13 53.110 . . . . . . . 59 A CA . 26592 2 29 . 1 1 53 53 ALA CB C 13 19.151 . . . . . . . 59 A CB . 26592 2 30 . 1 1 53 53 ALA N N 15 123.082 . . . . . . . 59 A N . 26592 2 31 . 1 1 54 54 GLU H H 1 8.209 . . . . . . . 60 E HN . 26592 2 32 . 1 1 54 54 GLU CA C 13 57.235 . . . . . . . 60 E CA . 26592 2 33 . 1 1 54 54 GLU CB C 13 30.076 . . . . . . . 60 E CB . 26592 2 34 . 1 1 54 54 GLU N N 15 119.301 . . . . . . . 60 E N . 26592 2 35 . 1 1 56 56 GLU H H 1 8.325 . . . . . . . 62 E HN . 26592 2 36 . 1 1 56 56 GLU CA C 13 57.609 . . . . . . . 62 E CA . 26592 2 37 . 1 1 56 56 GLU CB C 13 30.004 . . . . . . . 62 E CB . 26592 2 38 . 1 1 56 56 GLU N N 15 120.489 . . . . . . . 62 E N . 26592 2 39 . 1 1 57 57 LEU H H 1 7.992 . . . . . . . 63 L HN . 26592 2 40 . 1 1 57 57 LEU CA C 13 56.056 . . . . . . . 63 L CA . 26592 2 41 . 1 1 57 57 LEU CB C 13 41.849 . . . . . . . 63 L CB . 26592 2 42 . 1 1 57 57 LEU N N 15 122.309 . . . . . . . 63 L N . 26592 2 43 . 1 1 58 58 LEU H H 1 8.074 . . . . . . . 64 L HN . 26592 2 44 . 1 1 58 58 LEU CA C 13 56.381 . . . . . . . 64 L CA . 26592 2 45 . 1 1 58 58 LEU CB C 13 41.969 . . . . . . . 64 L CB . 26592 2 46 . 1 1 58 58 LEU N N 15 121.106 . . . . . . . 64 L N . 26592 2 47 . 1 1 59 59 ASP H H 1 8.238 . . . . . . . 65 D HN . 26592 2 48 . 1 1 59 59 ASP CA C 13 55.669 . . . . . . . 65 D CA . 26592 2 49 . 1 1 59 59 ASP CB C 13 40.864 . . . . . . . 65 D CB . 26592 2 50 . 1 1 59 59 ASP N N 15 120.418 . . . . . . . 65 D N . 26592 2 51 . 1 1 60 60 GLU H H 1 8.158 . . . . . . . 66 E HN . 26592 2 52 . 1 1 60 60 GLU CA C 13 58.081 . . . . . . . 66 E CA . 26592 2 53 . 1 1 60 60 GLU CB C 13 29.878 . . . . . . . 66 E CB . 26592 2 54 . 1 1 60 60 GLU N N 15 120.934 . . . . . . . 66 E N . 26592 2 55 . 1 1 61 61 ILE H H 1 7.979 . . . . . . . 67 I HN . 26592 2 56 . 1 1 61 61 ILE CA C 13 63.132 . . . . . . . 67 I CA . 26592 2 57 . 1 1 61 61 ILE CB C 13 37.938 . . . . . . . 67 I CB . 26592 2 58 . 1 1 61 61 ILE N N 15 120.590 . . . . . . . 67 I N . 26592 2 59 . 1 1 62 62 LYS H H 1 8.020 . . . . . . . 68 K HN . 26592 2 60 . 1 1 62 62 LYS CA C 13 57.921 . . . . . . . 68 K CA . 26592 2 61 . 1 1 62 62 LYS CB C 13 32.557 . . . . . . . 68 K CB . 26592 2 62 . 1 1 62 62 LYS N N 15 122.051 . . . . . . . 68 K N . 26592 2 63 . 1 1 63 63 ARG H H 1 8.085 . . . . . . . 69 R HN . 26592 2 64 . 1 1 63 63 ARG CA C 13 57.289 . . . . . . . 69 R CA . 26592 2 65 . 1 1 63 63 ARG CB C 13 30.459 . . . . . . . 69 R CB . 26592 2 66 . 1 1 63 63 ARG N N 15 120.367 . . . . . . . 69 R N . 26592 2 67 . 1 1 64 64 GLN H H 1 8.112 . . . . . . . 70 Q HN . 26592 2 68 . 1 1 64 64 GLN CA C 13 56.631 . . . . . . . 70 Q CA . 26592 2 69 . 1 1 64 64 GLN CB C 13 29.039 . . . . . . . 70 Q CB . 26592 2 70 . 1 1 64 64 GLN N N 15 119.645 . . . . . . . 70 Q N . 26592 2 71 . 1 1 65 65 ARG H H 1 8.098 . . . . . . . 71 R HN . 26592 2 72 . 1 1 65 65 ARG CA C 13 56.624 . . . . . . . 71 R CA . 26592 2 73 . 1 1 65 65 ARG CB C 13 30.864 . . . . . . . 71 R CB . 26592 2 74 . 1 1 65 65 ARG N N 15 120.504 . . . . . . . 71 R N . 26592 2 75 . 1 1 66 66 GLU H H 1 8.242 . . . . . . . 72 E HN . 26592 2 76 . 1 1 66 66 GLU CA C 13 56.730 . . . . . . . 72 E CA . 26592 2 77 . 1 1 66 66 GLU CB C 13 30.201 . . . . . . . 72 E CB . 26592 2 78 . 1 1 66 66 GLU N N 15 121.535 . . . . . . . 72 E N . 26592 2 79 . 1 1 67 67 ARG H H 1 7.798 . . . . . . . 73 R HN . 26592 2 80 . 1 1 67 67 ARG CA C 13 57.629 . . . . . . . 73 R CA . 26592 2 81 . 1 1 67 67 ARG CB C 13 31.425 . . . . . . . 73 R CB . 26592 2 82 . 1 1 67 67 ARG N N 15 126.089 . . . . . . . 73 R N . 26592 2 stop_ save_