data_5295 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5295 _Entry.Title ; 1H Resonance Assignments at 310K and pH 4.93 for E.coli recombinant Brazzein, an Intensely Sweet Protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-18 _Entry.Accession_date 2002-01-18 _Entry.Last_release_date 2002-02-18 _Entry.Original_release_date 2002-02-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Qin Zhao . . . . 5295 2 Jikui Song . . . . 5295 3 John Markley . L. . . 5295 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5295 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 275 5295 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 . . 2005-09-22 . original BMRB . 5295 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5296 'Non-Sweet variant of Brazzein [brazzein-ins(R18a-I18b)]' 5295 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5295 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Probing the sweet determinants of brazzein: Wild-type brazzein and a tasteless variant, brazzein-ins(R(18a)-I(18b)), exhibit different pH-dependent NMR chemical shifts ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 335 _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 256 _Citation.Page_last 263 _Citation.Year 2005 _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 Qin Zhao . . . . 5295 1 2 Jikui Song . . . . 5295 1 3 Zheyuan Jin . . . . 5295 1 4 Vicktoria Danilova . . . . 5295 1 5 Goran Hellekant . . . . 5295 1 6 John Markley . L. . . 5295 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5295 1 brazzien 5295 1 pKa 5295 1 'sweet protein' 5295 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_brazzein _Assembly.Sf_category assembly _Assembly.Sf_framecode system_brazzein _Assembly.Entry_ID 5295 _Assembly.ID 1 _Assembly.Name brazzein _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 disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5295 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 brazzein 1 $brazzein . . . native . . . . . 5295 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . . . 5295 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 5295 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 46 46 SG . . . . . . . . . . . . 5295 1 4 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5295 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID brazzein abbreviation 5295 1 brazzein system 5295 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Elicits intense sweet-tasting response' 5295 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brazzein _Entity.Sf_category entity _Entity.Sf_framecode brazzein _Entity.Entry_ID 5295 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name brazzein _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 ; DKCKKVYENYPVSKCQLANQ CNYDCKLDKHARSGECFYDE KRNLQCICDYCEY ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 4067 . brazzein . . . . . 100.00 54 100.00 100.00 6.47e-22 . . . . 5295 1 2 no BMRB 5723 . brazzein . . . . . 100.00 53 100.00 100.00 6.47e-22 . . . . 5295 1 3 no BMRB 5724 . brazzein . . . . . 100.00 53 98.11 98.11 2.69e-21 . . . . 5295 1 4 no BMRB 5725 . brazzein . . . . . 100.00 54 100.00 100.00 5.61e-22 . . . . 5295 1 5 no BMRB 5726 . brazzein . . . . . 100.00 53 98.11 98.11 2.74e-21 . . . . 5295 1 6 no BMRB 5727 . brazzein . . . . . 100.00 53 98.11 98.11 4.75e-21 . . . . 5295 1 7 no BMRB 5728 . brazzein . . . . . 100.00 53 98.11 98.11 2.69e-21 . . . . 5295 1 8 no PDB 1BRZ . 'Solution Structure Of The Sweet Protein Brazzein, Nmr, 43 Structures' . . . . . 98.11 54 100.00 100.00 2.46e-21 . . . . 5295 1 9 no PDB 2BRZ . 'Solution Nmr Structure Of The Sweet Protein Brazzein, Minimized Average Structure' . . . . . 98.11 54 100.00 100.00 2.46e-21 . . . . 5295 1 10 no SWISS-PROT P56552 . Brazzein . . . . . 100.00 54 100.00 100.00 5.61e-22 . . . . 5295 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID brazzein common 5295 1 bz abbreviation 5295 1 'sweet protein' variant 5295 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 2 ASP . 5295 1 2 3 LYS . 5295 1 3 4 CYS . 5295 1 4 5 LYS . 5295 1 5 6 LYS . 5295 1 6 7 VAL . 5295 1 7 8 TYR . 5295 1 8 9 GLU . 5295 1 9 10 ASN . 5295 1 10 11 TYR . 5295 1 11 12 PRO . 5295 1 12 13 VAL . 5295 1 13 14 SER . 5295 1 14 15 LYS . 5295 1 15 16 CYS . 5295 1 16 17 GLN . 5295 1 17 18 LEU . 5295 1 18 19 ALA . 5295 1 19 20 ASN . 5295 1 20 21 GLN . 5295 1 21 22 CYS . 5295 1 22 23 ASN . 5295 1 23 24 TYR . 5295 1 24 25 ASP . 5295 1 25 26 CYS . 5295 1 26 27 LYS . 5295 1 27 28 LEU . 5295 1 28 29 ASP . 5295 1 29 30 LYS . 5295 1 30 31 HIS . 5295 1 31 32 ALA . 5295 1 32 33 ARG . 5295 1 33 34 SER . 5295 1 34 35 GLY . 5295 1 35 36 GLU . 5295 1 36 37 CYS . 5295 1 37 38 PHE . 5295 1 38 39 TYR . 5295 1 39 40 ASP . 5295 1 40 41 GLU . 5295 1 41 42 LYS . 5295 1 42 43 ARG . 5295 1 43 44 ASN . 5295 1 44 45 LEU . 5295 1 45 46 GLN . 5295 1 46 47 CYS . 5295 1 47 48 ILE . 5295 1 48 49 CYS . 5295 1 49 50 ASP . 5295 1 50 51 TYR . 5295 1 51 52 CYS . 5295 1 52 53 GLU . 5295 1 53 54 TYR . 5295 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 5295 1 . LYS 2 2 5295 1 . CYS 3 3 5295 1 . LYS 4 4 5295 1 . LYS 5 5 5295 1 . VAL 6 6 5295 1 . TYR 7 7 5295 1 . GLU 8 8 5295 1 . ASN 9 9 5295 1 . TYR 10 10 5295 1 . PRO 11 11 5295 1 . VAL 12 12 5295 1 . SER 13 13 5295 1 . LYS 14 14 5295 1 . CYS 15 15 5295 1 . GLN 16 16 5295 1 . LEU 17 17 5295 1 . ALA 18 18 5295 1 . ASN 19 19 5295 1 . GLN 20 20 5295 1 . CYS 21 21 5295 1 . ASN 22 22 5295 1 . TYR 23 23 5295 1 . ASP 24 24 5295 1 . CYS 25 25 5295 1 . LYS 26 26 5295 1 . LEU 27 27 5295 1 . ASP 28 28 5295 1 . LYS 29 29 5295 1 . HIS 30 30 5295 1 . ALA 31 31 5295 1 . ARG 32 32 5295 1 . SER 33 33 5295 1 . GLY 34 34 5295 1 . GLU 35 35 5295 1 . CYS 36 36 5295 1 . PHE 37 37 5295 1 . TYR 38 38 5295 1 . ASP 39 39 5295 1 . GLU 40 40 5295 1 . LYS 41 41 5295 1 . ARG 42 42 5295 1 . ASN 43 43 5295 1 . LEU 44 44 5295 1 . GLN 45 45 5295 1 . CYS 46 46 5295 1 . ILE 47 47 5295 1 . CYS 48 48 5295 1 . ASP 49 49 5295 1 . TYR 50 50 5295 1 . CYS 51 51 5295 1 . GLU 52 52 5295 1 . TYR 53 53 5295 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 5295 _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 $brazzein . 43545 organism . 'Pentadiplandra brazzeana' 'Joublie fruit' . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . fruit pulp . . . . . . . . . 5295 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 5295 _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 $brazzein . 'recombinant technology' . . . . . . . . . . . . . . . . 5295 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5295 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 brazzein . . . 1 $brazzein . . 1 . . mM . . . . 5295 1 2 KCl . . . . . . . 100 . . mM . . . . 5295 1 3 DSS . . . . . . . 0.1 . . mM . . . . 5295 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_set_1 _Sample_condition_list.Entry_ID 5295 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 5295 1 pH 4.93 0.02 pH 5295 1 temperature 310 1 K 5295 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_one _NMR_spectrometer.Entry_ID 5295 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5295 _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_one Bruker DMX . 500 . . . 5295 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 5295 _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 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_set_1 . . . 1 $spectrometer_one . . . . . . . . . . . . . . . . 5295 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 5295 _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.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 0.0 internal direct 1.0 . . . . . 5295 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_chemical_shift_assignment_brazzein_ph37310as _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_brazzein_ph37310as _Assigned_chem_shift_list.Entry_ID 5295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_set_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 TOCSY 1 $sample_1 . 5295 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 3 3 CYS H H 1 8.43 . . . . . . . . . . . . 5295 1 2 . 1 1 3 3 CYS HA H 1 4.71 . . . . . . . . . . . . 5295 1 3 . 1 1 3 3 CYS HB2 H 1 3.04 . . . . . . . . . . . . 5295 1 4 . 1 1 3 3 CYS HB3 H 1 3.32 . . . . . . . . . . . . 5295 1 5 . 1 1 4 4 LYS H H 1 7.97 . . . . . . . . . . . . 5295 1 6 . 1 1 4 4 LYS HA H 1 5.55 . . . . . . . . . . . . 5295 1 7 . 1 1 4 4 LYS HB2 H 1 1.74 . . . . . . . . . . . . 5295 1 8 . 1 1 4 4 LYS HB3 H 1 1.74 . . . . . . . . . . . . 5295 1 9 . 1 1 4 4 LYS HD2 H 1 1.50 . . . . . . . . . . . . 5295 1 10 . 1 1 4 4 LYS HD3 H 1 1.50 . . . . . . . . . . . . 5295 1 11 . 1 1 4 4 LYS HE2 H 1 2.89 . . . . . . . . . . . . 5295 1 12 . 1 1 4 4 LYS HE3 H 1 2.89 . . . . . . . . . . . . 5295 1 13 . 1 1 4 4 LYS HG2 H 1 1.30 . . . . . . . . . . . . 5295 1 14 . 1 1 4 4 LYS HG3 H 1 1.35 . . . . . . . . . . . . 5295 1 15 . 1 1 5 5 LYS H H 1 8.96 . . . . . . . . . . . . 5295 1 16 . 1 1 5 5 LYS HA H 1 4.76 . . . . . . . . . . . . 5295 1 17 . 1 1 5 5 LYS HB2 H 1 1.81 . . . . . . . . . . . . 5295 1 18 . 1 1 5 5 LYS HB3 H 1 1.91 . . . . . . . . . . . . 5295 1 19 . 1 1 5 5 LYS HE2 H 1 2.82 . . . . . . . . . . . . 5295 1 20 . 1 1 5 5 LYS HE3 H 1 2.82 . . . . . . . . . . . . 5295 1 21 . 1 1 5 5 LYS HG2 H 1 1.37 . . . . . . . . . . . . 5295 1 22 . 1 1 5 5 LYS HG3 H 1 1.47 . . . . . . . . . . . . 5295 1 23 . 1 1 6 6 VAL H H 1 8.78 . . . . . . . . . . . . 5295 1 24 . 1 1 6 6 VAL HA H 1 3.98 . . . . . . . . . . . . 5295 1 25 . 1 1 6 6 VAL HB H 1 2.03 . . . . . . . . . . . . 5295 1 26 . 1 1 6 6 VAL HG11 H 1 1.04 . . . . . . . . . . . . 5295 1 27 . 1 1 6 6 VAL HG12 H 1 1.04 . . . . . . . . . . . . 5295 1 28 . 1 1 6 6 VAL HG13 H 1 1.04 . . . . . . . . . . . . 5295 1 29 . 1 1 6 6 VAL HG21 H 1 0.90 . . . . . . . . . . . . 5295 1 30 . 1 1 6 6 VAL HG22 H 1 0.90 . . . . . . . . . . . . 5295 1 31 . 1 1 6 6 VAL HG23 H 1 0.90 . . . . . . . . . . . . 5295 1 32 . 1 1 7 7 TYR H H 1 9.21 . . . . . . . . . . . . 5295 1 33 . 1 1 7 7 TYR HA H 1 4.43 . . . . . . . . . . . . 5295 1 34 . 1 1 7 7 TYR HB2 H 1 2.74 . . . . . . . . . . . . 5295 1 35 . 1 1 7 7 TYR HB3 H 1 3.11 . . . . . . . . . . . . 5295 1 36 . 1 1 7 7 TYR HD1 H 1 6.79 . . . . . . . . . . . . 5295 1 37 . 1 1 7 7 TYR HD2 H 1 6.79 . . . . . . . . . . . . 5295 1 38 . 1 1 7 7 TYR HE1 H 1 6.89 . . . . . . . . . . . . 5295 1 39 . 1 1 7 7 TYR HE2 H 1 6.89 . . . . . . . . . . . . 5295 1 40 . 1 1 8 8 GLU H H 1 8.96 . . . . . . . . . . . . 5295 1 41 . 1 1 8 8 GLU HA H 1 4.19 . . . . . . . . . . . . 5295 1 42 . 1 1 8 8 GLU HB2 H 1 2.01 . . . . . . . . . . . . 5295 1 43 . 1 1 8 8 GLU HB3 H 1 2.01 . . . . . . . . . . . . 5295 1 44 . 1 1 8 8 GLU HG2 H 1 2.40 . . . . . . . . . . . . 5295 1 45 . 1 1 8 8 GLU HG3 H 1 2.40 . . . . . . . . . . . . 5295 1 46 . 1 1 9 9 ASN H H 1 9.25 . . . . . . . . . . . . 5295 1 47 . 1 1 9 9 ASN HA H 1 4.41 . . . . . . . . . . . . 5295 1 48 . 1 1 9 9 ASN HB2 H 1 3.04 . . . . . . . . . . . . 5295 1 49 . 1 1 9 9 ASN HB3 H 1 3.10 . . . . . . . . . . . . 5295 1 50 . 1 1 9 9 ASN HD21 H 1 6.95 . . . . . . . . . . . . 5295 1 51 . 1 1 9 9 ASN HD22 H 1 7.59 . . . . . . . . . . . . 5295 1 52 . 1 1 10 10 TYR H H 1 7.51 . . . . . . . . . . . . 5295 1 53 . 1 1 10 10 TYR HA H 1 4.21 . . . . . . . . . . . . 5295 1 54 . 1 1 10 10 TYR HB2 H 1 2.77 . . . . . . . . . . . . 5295 1 55 . 1 1 10 10 TYR HB3 H 1 2.84 . . . . . . . . . . . . 5295 1 56 . 1 1 10 10 TYR HD1 H 1 7.15 . . . . . . . . . . . . 5295 1 57 . 1 1 10 10 TYR HD2 H 1 7.15 . . . . . . . . . . . . 5295 1 58 . 1 1 10 10 TYR HE1 H 1 6.84 . . . . . . . . . . . . 5295 1 59 . 1 1 10 10 TYR HE2 H 1 6.84 . . . . . . . . . . . . 5295 1 60 . 1 1 11 11 PRO HA H 1 4.47 . . . . . . . . . . . . 5295 1 61 . 1 1 11 11 PRO HD2 H 1 3.54 . . . . . . . . . . . . 5295 1 62 . 1 1 12 12 VAL H H 1 8.07 . . . . . . . . . . . . 5295 1 63 . 1 1 12 12 VAL HA H 1 3.81 . . . . . . . . . . . . 5295 1 64 . 1 1 13 13 SER H H 1 8.37 . . . . . . . . . . . . 5295 1 65 . 1 1 13 13 SER HA H 1 4.15 . . . . . . . . . . . . 5295 1 66 . 1 1 13 13 SER HB2 H 1 3.84 . . . . . . . . . . . . 5295 1 67 . 1 1 13 13 SER HB3 H 1 3.84 . . . . . . . . . . . . 5295 1 68 . 1 1 14 14 LYS H H 1 7.84 . . . . . . . . . . . . 5295 1 69 . 1 1 14 14 LYS HA H 1 4.06 . . . . . . . . . . . . 5295 1 70 . 1 1 14 14 LYS HB2 H 1 1.83 . . . . . . . . . . . . 5295 1 71 . 1 1 14 14 LYS HB3 H 1 1.91 . . . . . . . . . . . . 5295 1 72 . 1 1 15 15 CYS H H 1 7.86 . . . . . . . . . . . . 5295 1 73 . 1 1 15 15 CYS HA H 1 4.77 . . . . . . . . . . . . 5295 1 74 . 1 1 15 15 CYS HB2 H 1 3.02 . . . . . . . . . . . . 5295 1 75 . 1 1 15 15 CYS HB3 H 1 3.23 . . . . . . . . . . . . 5295 1 76 . 1 1 16 16 GLN H H 1 7.38 . . . . . . . . . . . . 5295 1 77 . 1 1 16 16 GLN HA H 1 4.24 . . . . . . . . . . . . 5295 1 78 . 1 1 16 16 GLN HB2 H 1 2.03 . . . . . . . . . . . . 5295 1 79 . 1 1 16 16 GLN HB3 H 1 2.28 . . . . . . . . . . . . 5295 1 80 . 1 1 16 16 GLN HE21 H 1 6.72 . . . . . . . . . . . . 5295 1 81 . 1 1 16 16 GLN HE22 H 1 7.29 . . . . . . . . . . . . 5295 1 82 . 1 1 16 16 GLN HG3 H 1 2.41 . . . . . . . . . . . . 5295 1 83 . 1 1 17 17 LEU H H 1 7.29 . . . . . . . . . . . . 5295 1 84 . 1 1 17 17 LEU HA H 1 4.53 . . . . . . . . . . . . 5295 1 85 . 1 1 17 17 LEU HB2 H 1 1.95 . . . . . . . . . . . . 5295 1 86 . 1 1 17 17 LEU HB3 H 1 1.53 . . . . . . . . . . . . 5295 1 87 . 1 1 17 17 LEU HG H 1 1.7 . . . . . . . . . . . . 5295 1 88 . 1 1 18 18 ALA H H 1 8.54 . . . . . . . . . . . . 5295 1 89 . 1 1 18 18 ALA HA H 1 4.12 . . . . . . . . . . . . 5295 1 90 . 1 1 18 18 ALA HB1 H 1 1.39 . . . . . . . . . . . . 5295 1 91 . 1 1 18 18 ALA HB2 H 1 1.39 . . . . . . . . . . . . 5295 1 92 . 1 1 18 18 ALA HB3 H 1 1.39 . . . . . . . . . . . . 5295 1 93 . 1 1 19 19 ASN H H 1 9.01 . . . . . . . . . . . . 5295 1 94 . 1 1 19 19 ASN HA H 1 4.67 . . . . . . . . . . . . 5295 1 95 . 1 1 19 19 ASN HB2 H 1 2.83 . . . . . . . . . . . . 5295 1 96 . 1 1 19 19 ASN HB3 H 1 2.99 . . . . . . . . . . . . 5295 1 97 . 1 1 19 19 ASN HD21 H 1 7.04 . . . . . . . . . . . . 5295 1 98 . 1 1 19 19 ASN HD22 H 1 7.59 . . . . . . . . . . . . 5295 1 99 . 1 1 20 20 GLN H H 1 7.66 . . . . . . . . . . . . 5295 1 100 . 1 1 20 20 GLN HA H 1 3.85 . . . . . . . . . . . . 5295 1 101 . 1 1 20 20 GLN HB2 H 1 2.44 . . . . . . . . . . . . 5295 1 102 . 1 1 20 20 GLN HB3 H 1 2.05 . . . . . . . . . . . . 5295 1 103 . 1 1 20 20 GLN HE21 H 1 6.72 . . . . . . . . . . . . 5295 1 104 . 1 1 20 20 GLN HE22 H 1 7.98 . . . . . . . . . . . . 5295 1 105 . 1 1 21 21 CYS H H 1 8.48 . . . . . . . . . . . . 5295 1 106 . 1 1 21 21 CYS HA H 1 4.33 . . . . . . . . . . . . 5295 1 107 . 1 1 21 21 CYS HB2 H 1 2.54 . . . . . . . . . . . . 5295 1 108 . 1 1 21 21 CYS HB3 H 1 2.87 . . . . . . . . . . . . 5295 1 109 . 1 1 22 22 ASN H H 1 7.93 . . . . . . . . . . . . 5295 1 110 . 1 1 22 22 ASN HA H 1 3.83 . . . . . . . . . . . . 5295 1 111 . 1 1 22 22 ASN HB2 H 1 2.74 . . . . . . . . . . . . 5295 1 112 . 1 1 22 22 ASN HD21 H 1 6.73 . . . . . . . . . . . . 5295 1 113 . 1 1 22 22 ASN HD22 H 1 7.32 . . . . . . . . . . . . 5295 1 114 . 1 1 23 23 TYR H H 1 8.09 . . . . . . . . . . . . 5295 1 115 . 1 1 23 23 TYR HA H 1 3.96 . . . . . . . . . . . . 5295 1 116 . 1 1 23 23 TYR HB2 H 1 3.15 . . . . . . . . . . . . 5295 1 117 . 1 1 23 23 TYR HB3 H 1 3.20 . . . . . . . . . . . . 5295 1 118 . 1 1 23 23 TYR HD1 H 1 7.19 . . . . . . . . . . . . 5295 1 119 . 1 1 23 23 TYR HD2 H 1 7.19 . . . . . . . . . . . . 5295 1 120 . 1 1 23 23 TYR HE1 H 1 6.85 . . . . . . . . . . . . 5295 1 121 . 1 1 23 23 TYR HE2 H 1 6.85 . . . . . . . . . . . . 5295 1 122 . 1 1 24 24 ASP H H 1 9.07 . . . . . . . . . . . . 5295 1 123 . 1 1 24 24 ASP HA H 1 4.66 . . . . . . . . . . . . 5295 1 124 . 1 1 24 24 ASP HB2 H 1 2.85 . . . . . . . . . . . . 5295 1 125 . 1 1 24 24 ASP HB3 H 1 3.16 . . . . . . . . . . . . 5295 1 126 . 1 1 25 25 CYS H H 1 9.28 . . . . . . . . . . . . 5295 1 127 . 1 1 25 25 CYS HA H 1 4.15 . . . . . . . . . . . . 5295 1 128 . 1 1 25 25 CYS HB2 H 1 2.32 . . . . . . . . . . . . 5295 1 129 . 1 1 25 25 CYS HB3 H 1 2.90 . . . . . . . . . . . . 5295 1 130 . 1 1 26 26 LYS H H 1 7.66 . . . . . . . . . . . . 5295 1 131 . 1 1 26 26 LYS HA H 1 4.1 . . . . . . . . . . . . 5295 1 132 . 1 1 26 26 LYS HB2 H 1 1.43 . . . . . . . . . . . . 5295 1 133 . 1 1 26 26 LYS HB3 H 1 1.71 . . . . . . . . . . . . 5295 1 134 . 1 1 26 26 LYS HG2 H 1 1.14 . . . . . . . . . . . . 5295 1 135 . 1 1 27 27 LEU H H 1 8.22 . . . . . . . . . . . . 5295 1 136 . 1 1 27 27 LEU HA H 1 4.08 . . . . . . . . . . . . 5295 1 137 . 1 1 27 27 LEU HB2 H 1 1.65 . . . . . . . . . . . . 5295 1 138 . 1 1 28 28 ASP H H 1 8.97 . . . . . . . . . . . . 5295 1 139 . 1 1 28 28 ASP HA H 1 4.53 . . . . . . . . . . . . 5295 1 140 . 1 1 28 28 ASP HB2 H 1 2.82 . . . . . . . . . . . . 5295 1 141 . 1 1 28 28 ASP HB3 H 1 3.04 . . . . . . . . . . . . 5295 1 142 . 1 1 29 29 LYS H H 1 6.63 . . . . . . . . . . . . 5295 1 143 . 1 1 29 29 LYS HA H 1 4.53 . . . . . . . . . . . . 5295 1 144 . 1 1 29 29 LYS HB2 H 1 2.26 . . . . . . . . . . . . 5295 1 145 . 1 1 29 29 LYS HB3 H 1 2.35 . . . . . . . . . . . . 5295 1 146 . 1 1 29 29 LYS HD2 H 1 1.24 . . . . . . . . . . . . 5295 1 147 . 1 1 29 29 LYS HG2 H 1 0.87 . . . . . . . . . . . . 5295 1 148 . 1 1 30 30 HIS H H 1 7.03 . . . . . . . . . . . . 5295 1 149 . 1 1 30 30 HIS HA H 1 4.60 . . . . . . . . . . . . 5295 1 150 . 1 1 30 30 HIS HB3 H 1 3.54 . . . . . . . . . . . . 5295 1 151 . 1 1 30 30 HIS HD2 H 1 7.23 . . . . . . . . . . . . 5295 1 152 . 1 1 30 30 HIS HE1 H 1 8.61 . . . . . . . . . . . . 5295 1 153 . 1 1 31 31 ALA H H 1 7.66 . . . . . . . . . . . . 5295 1 154 . 1 1 31 31 ALA HA H 1 4.10 . . . . . . . . . . . . 5295 1 155 . 1 1 31 31 ALA HB1 H 1 0.54 . . . . . . . . . . . . 5295 1 156 . 1 1 31 31 ALA HB2 H 1 0.54 . . . . . . . . . . . . 5295 1 157 . 1 1 31 31 ALA HB3 H 1 0.54 . . . . . . . . . . . . 5295 1 158 . 1 1 32 32 ARG H H 1 8.22 . . . . . . . . . . . . 5295 1 159 . 1 1 32 32 ARG HA H 1 4.16 . . . . . . . . . . . . 5295 1 160 . 1 1 32 32 ARG HB2 H 1 1.49 . . . . . . . . . . . . 5295 1 161 . 1 1 32 32 ARG HB3 H 1 1.39 . . . . . . . . . . . . 5295 1 162 . 1 1 32 32 ARG HG2 H 1 1.37 . . . . . . . . . . . . 5295 1 163 . 1 1 32 32 ARG HG3 H 1 1.48 . . . . . . . . . . . . 5295 1 164 . 1 1 33 33 SER H H 1 7.99 . . . . . . . . . . . . 5295 1 165 . 1 1 33 33 SER HA H 1 4.63 . . . . . . . . . . . . 5295 1 166 . 1 1 33 33 SER HB2 H 1 3.39 . . . . . . . . . . . . 5295 1 167 . 1 1 33 33 SER HB3 H 1 4.11 . . . . . . . . . . . . 5295 1 168 . 1 1 34 34 GLY H H 1 8.64 . . . . . . . . . . . . 5295 1 169 . 1 1 34 34 GLY HA2 H 1 4.86 . . . . . . . . . . . . 5295 1 170 . 1 1 34 34 GLY HA3 H 1 4.02 . . . . . . . . . . . . 5295 1 171 . 1 1 35 35 GLU H H 1 8.28 . . . . . . . . . . . . 5295 1 172 . 1 1 35 35 GLU HA H 1 4.30 . . . . . . . . . . . . 5295 1 173 . 1 1 35 35 GLU HB2 H 1 1.86 . . . . . . . . . . . . 5295 1 174 . 1 1 35 35 GLU HB3 H 1 2.05 . . . . . . . . . . . . 5295 1 175 . 1 1 36 36 CYS H H 1 8.73 . . . . . . . . . . . . 5295 1 176 . 1 1 36 36 CYS HA H 1 6.15 . . . . . . . . . . . . 5295 1 177 . 1 1 36 36 CYS HB2 H 1 2.53 . . . . . . . . . . . . 5295 1 178 . 1 1 36 36 CYS HB3 H 1 3.69 . . . . . . . . . . . . 5295 1 179 . 1 1 37 37 PHE H H 1 9.03 . . . . . . . . . . . . 5295 1 180 . 1 1 37 37 PHE HA H 1 4.74 . . . . . . . . . . . . 5295 1 181 . 1 1 37 37 PHE HB2 H 1 2.75 . . . . . . . . . . . . 5295 1 182 . 1 1 37 37 PHE HB3 H 1 3.15 . . . . . . . . . . . . 5295 1 183 . 1 1 37 37 PHE HD1 H 1 7.24 . . . . . . . . . . . . 5295 1 184 . 1 1 37 37 PHE HD2 H 1 7.24 . . . . . . . . . . . . 5295 1 185 . 1 1 37 37 PHE HE1 H 1 7.34 . . . . . . . . . . . . 5295 1 186 . 1 1 37 37 PHE HE2 H 1 7.3 . . . . . . . . . . . . 5295 1 187 . 1 1 37 37 PHE HZ H 1 7.1 . . . . . . . . . . . . 5295 1 188 . 1 1 38 38 TYR H H 1 8.60 . . . . . . . . . . . . 5295 1 189 . 1 1 38 38 TYR HA H 1 4.92 . . . . . . . . . . . . 5295 1 190 . 1 1 38 38 TYR HB2 H 1 2.86 . . . . . . . . . . . . 5295 1 191 . 1 1 38 38 TYR HB3 H 1 2.86 . . . . . . . . . . . . 5295 1 192 . 1 1 39 39 ASP H H 1 8.57 . . . . . . . . . . . . 5295 1 193 . 1 1 39 39 ASP HA H 1 4.76 . . . . . . . . . . . . 5295 1 194 . 1 1 39 39 ASP HB2 H 1 3.34 . . . . . . . . . . . . 5295 1 195 . 1 1 39 39 ASP HB3 H 1 2.78 . . . . . . . . . . . . 5295 1 196 . 1 1 40 40 GLU H H 1 8.96 . . . . . . . . . . . . 5295 1 197 . 1 1 40 40 GLU HA H 1 4.18 . . . . . . . . . . . . 5295 1 198 . 1 1 41 41 LYS H H 1 8.12 . . . . . . . . . . . . 5295 1 199 . 1 1 41 41 LYS HA H 1 4.41 . . . . . . . . . . . . 5295 1 200 . 1 1 41 41 LYS HB2 H 1 1.84 . . . . . . . . . . . . 5295 1 201 . 1 1 41 41 LYS HB3 H 1 2.03 . . . . . . . . . . . . 5295 1 202 . 1 1 42 42 ARG H H 1 8.30 . . . . . . . . . . . . 5295 1 203 . 1 1 42 42 ARG HA H 1 3.64 . . . . . . . . . . . . 5295 1 204 . 1 1 42 42 ARG HB2 H 1 2.05 . . . . . . . . . . . . 5295 1 205 . 1 1 42 42 ARG HB3 H 1 2.05 . . . . . . . . . . . . 5295 1 206 . 1 1 42 42 ARG HD2 H 1 3.04 . . . . . . . . . . . . 5295 1 207 . 1 1 42 42 ARG HD3 H 1 3.04 . . . . . . . . . . . . 5295 1 208 . 1 1 42 42 ARG HE H 1 6.90 . . . . . . . . . . . . 5295 1 209 . 1 1 42 42 ARG HG3 H 1 1.50 . . . . . . . . . . . . 5295 1 210 . 1 1 43 43 ASN H H 1 8.69 . . . . . . . . . . . . 5295 1 211 . 1 1 43 43 ASN HA H 1 4.96 . . . . . . . . . . . . 5295 1 212 . 1 1 43 43 ASN HB2 H 1 2.70 . . . . . . . . . . . . 5295 1 213 . 1 1 43 43 ASN HB3 H 1 2.96 . . . . . . . . . . . . 5295 1 214 . 1 1 43 43 ASN HD21 H 1 6.95 . . . . . . . . . . . . 5295 1 215 . 1 1 43 43 ASN HD22 H 1 8.14 . . . . . . . . . . . . 5295 1 216 . 1 1 44 44 LEU H H 1 8.46 . . . . . . . . . . . . 5295 1 217 . 1 1 44 44 LEU HA H 1 4.22 . . . . . . . . . . . . 5295 1 218 . 1 1 44 44 LEU HB2 H 1 1.28 . . . . . . . . . . . . 5295 1 219 . 1 1 44 44 LEU HB3 H 1 1.51 . . . . . . . . . . . . 5295 1 220 . 1 1 44 44 LEU HD11 H 1 0.3 . . . . . . . . . . . . 5295 1 221 . 1 1 44 44 LEU HD12 H 1 0.3 . . . . . . . . . . . . 5295 1 222 . 1 1 44 44 LEU HD13 H 1 0.3 . . . . . . . . . . . . 5295 1 223 . 1 1 44 44 LEU HD21 H 1 0.43 . . . . . . . . . . . . 5295 1 224 . 1 1 44 44 LEU HD22 H 1 0.43 . . . . . . . . . . . . 5295 1 225 . 1 1 44 44 LEU HD23 H 1 0.43 . . . . . . . . . . . . 5295 1 226 . 1 1 45 45 GLN H H 1 8.47 . . . . . . . . . . . . 5295 1 227 . 1 1 45 45 GLN HA H 1 4.71 . . . . . . . . . . . . 5295 1 228 . 1 1 45 45 GLN HB2 H 1 1.88 . . . . . . . . . . . . 5295 1 229 . 1 1 45 45 GLN HB3 H 1 2.33 . . . . . . . . . . . . 5295 1 230 . 1 1 45 45 GLN HE21 H 1 7.41 . . . . . . . . . . . . 5295 1 231 . 1 1 45 45 GLN HE22 H 1 6.69 . . . . . . . . . . . . 5295 1 232 . 1 1 45 45 GLN HG2 H 1 2.07 . . . . . . . . . . . . 5295 1 233 . 1 1 45 45 GLN HG3 H 1 2.07 . . . . . . . . . . . . 5295 1 234 . 1 1 46 46 CYS H H 1 9.19 . . . . . . . . . . . . 5295 1 235 . 1 1 46 46 CYS HA H 1 4.82 . . . . . . . . . . . . 5295 1 236 . 1 1 46 46 CYS HB2 H 1 1.69 . . . . . . . . . . . . 5295 1 237 . 1 1 46 46 CYS HB3 H 1 2.52 . . . . . . . . . . . . 5295 1 238 . 1 1 47 47 ILE H H 1 8.71 . . . . . . . . . . . . 5295 1 239 . 1 1 47 47 ILE HA H 1 4.35 . . . . . . . . . . . . 5295 1 240 . 1 1 47 47 ILE HB H 1 2.16 . . . . . . . . . . . . 5295 1 241 . 1 1 47 47 ILE HD11 H 1 0.76 . . . . . . . . . . . . 5295 1 242 . 1 1 47 47 ILE HD12 H 1 0.76 . . . . . . . . . . . . 5295 1 243 . 1 1 47 47 ILE HD13 H 1 0.76 . . . . . . . . . . . . 5295 1 244 . 1 1 47 47 ILE HG12 H 1 1.17 . . . . . . . . . . . . 5295 1 245 . 1 1 47 47 ILE HG13 H 1 1.6 . . . . . . . . . . . . 5295 1 246 . 1 1 48 48 CYS H H 1 8.52 . . . . . . . . . . . . 5295 1 247 . 1 1 48 48 CYS HA H 1 5.30 . . . . . . . . . . . . 5295 1 248 . 1 1 48 48 CYS HB2 H 1 2.60 . . . . . . . . . . . . 5295 1 249 . 1 1 48 48 CYS HB3 H 1 2.66 . . . . . . . . . . . . 5295 1 250 . 1 1 49 49 ASP H H 1 8.83 . . . . . . . . . . . . 5295 1 251 . 1 1 49 49 ASP HA H 1 5.50 . . . . . . . . . . . . 5295 1 252 . 1 1 49 49 ASP HB2 H 1 2.36 . . . . . . . . . . . . 5295 1 253 . 1 1 49 49 ASP HB3 H 1 3.11 . . . . . . . . . . . . 5295 1 254 . 1 1 50 50 TYR H H 1 9.72 . . . . . . . . . . . . 5295 1 255 . 1 1 50 50 TYR HA H 1 4.23 . . . . . . . . . . . . 5295 1 256 . 1 1 50 50 TYR HB2 H 1 2.91 . . . . . . . . . . . . 5295 1 257 . 1 1 50 50 TYR HB3 H 1 3.46 . . . . . . . . . . . . 5295 1 258 . 1 1 50 50 TYR HD1 H 1 7.31 . . . . . . . . . . . . 5295 1 259 . 1 1 50 50 TYR HD2 H 1 7.31 . . . . . . . . . . . . 5295 1 260 . 1 1 50 50 TYR HE1 H 1 6.71 . . . . . . . . . . . . 5295 1 261 . 1 1 50 50 TYR HE2 H 1 7.31 . . . . . . . . . . . . 5295 1 262 . 1 1 51 51 CYS H H 1 9.35 . . . . . . . . . . . . 5295 1 263 . 1 1 51 51 CYS HA H 1 4.47 . . . . . . . . . . . . 5295 1 264 . 1 1 51 51 CYS HB2 H 1 3.09 . . . . . . . . . . . . 5295 1 265 . 1 1 51 51 CYS HB3 H 1 3.53 . . . . . . . . . . . . 5295 1 266 . 1 1 52 52 GLU H H 1 8.38 . . . . . . . . . . . . 5295 1 267 . 1 1 52 52 GLU HA H 1 4.28 . . . . . . . . . . . . 5295 1 268 . 1 1 52 52 GLU HB2 H 1 1.79 . . . . . . . . . . . . 5295 1 269 . 1 1 52 52 GLU HB3 H 1 2.00 . . . . . . . . . . . . 5295 1 270 . 1 1 52 52 GLU HG2 H 1 2.19 . . . . . . . . . . . . 5295 1 271 . 1 1 52 52 GLU HG3 H 1 2.27 . . . . . . . . . . . . 5295 1 272 . 1 1 53 53 TYR H H 1 7.68 . . . . . . . . . . . . 5295 1 273 . 1 1 53 53 TYR HA H 1 4.23 . . . . . . . . . . . . 5295 1 274 . 1 1 53 53 TYR HB2 H 1 2.78 . . . . . . . . . . . . 5295 1 275 . 1 1 53 53 TYR HB3 H 1 3.13 . . . . . . . . . . . . 5295 1 stop_ save_ ####################### # pH titration data # ####################### save_pKa_brazzein_wt _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pKa_brazzein_wt _PH_titration_list.Entry_ID 5295 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $conditions_set_1 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details . _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 TOCSY 1 $sample_1 . 5295 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.92 0.03 7.23 . 6.86 . 7.25 0.02 . . 5295 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.87 0.01 8.61 . 7.68 . 7.29 0.01 . . 5295 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.66 0.08 3.44 . 3.20 . 4.61 0.08 . . 5295 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.45 0.04 2.72 . 2.25 . 3.64 0.10 . . 5295 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.63 0.05 2.35 . 2.22 . 4.80 0.09 . . 5295 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.87 0.09 2.29 . 2.10 . 4.86 0.06 . . 5295 1 stop_ save_ save_pKa_chemical_shifts _PH_param_list.Sf_category pH_param_list _PH_param_list.Sf_framecode pKa_chemical_shifts _PH_param_list.Entry_ID 5295 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pKa_brazzein_wt _PH_param_list.Observed_NMR_param . _PH_param_list.Details . _PH_param_list.Text_data_format . _PH_param_list.Text_data . loop_ _PH_param.ID _PH_param.PH_titr_result_ID _PH_param.PH_val _PH_param.PH_val_err _PH_param.Observed_NMR_param_val _PH_param.Observed_NMR_param_val_err _PH_param.Entry_ID _PH_param.PH_param_list_ID 1 . . . 6.864 0.02 5295 1 2 . . . 6.860 0.02 5295 1 3 . . . 6.857 0.02 5295 1 4 . . . 6.862 0.02 5295 1 5 . . . 6.863 0.02 5295 1 6 . . . 6.885 0.02 5295 1 7 . . . 6.909 0.02 5295 1 8 . . . 6.948 0.02 5295 1 9 . . . 6.984 0.02 5295 1 10 . . . 7.045 0.02 5295 1 11 . . . 7.105 0.02 5295 1 12 . . . 7.169 0.02 5295 1 13 . . . 7.203 0.02 5295 1 14 . . . 7.210 0.02 5295 1 15 . . . 7.211 0.02 5295 1 16 . . . 7.228 0.02 5295 1 17 . . . 7.221 0.02 5295 1 18 . . . 7.225 0.02 5295 1 19 . . . 7.227 0.02 5295 1 20 . . . 7.228 0.02 5295 1 21 . . . 7.222 0.02 5295 1 22 . . . 7.226 0.02 5295 1 23 . . . 7.222 0.02 5295 1 24 . . . 7.690 0.02 5295 1 25 . . . 7.690 0.02 5295 1 26 . . . 7.690 0.02 5295 1 27 . . . 7.696 0.02 5295 1 28 . . . 7.712 0.02 5295 1 29 . . . 7.752 0.02 5295 1 30 . . . 7.828 0.02 5295 1 31 . . . 7.912 0.02 5295 1 32 . . . 8.016 0.02 5295 1 33 . . . 8.212 0.02 5295 1 34 . . . 8.315 0.02 5295 1 35 . . . 8.453 0.02 5295 1 36 . . . 8.538 0.02 5295 1 37 . . . 8.563 0.02 5295 1 38 . . . 8.582 0.02 5295 1 39 . . . 8.607 0.02 5295 1 40 . . . 8.612 0.02 5295 1 41 . . . 8.610 0.02 5295 1 42 . . . 8.614 0.02 5295 1 43 . . . 8.616 0.02 5295 1 44 . . . 8.616 0.02 5295 1 45 . . . 8.618 0.02 5295 1 46 . . . 8.618 0.02 5295 1 47 . . . 3.046 0.02 5295 1 48 . . . 3.051 0.02 5295 1 49 . . . 3.046 0.02 5295 1 50 . . . 3.061 0.02 5295 1 51 . . . 3.027 0.02 5295 1 52 . . . 3.046 0.02 5295 1 53 . . . 3.049 0.02 5295 1 54 . . . 3.062 0.02 5295 1 55 . . . 3.061 0.02 5295 1 56 . . . 3.074 0.02 5295 1 57 . . . 3.105 0.02 5295 1 58 . . . 3.115 0.02 5295 1 59 . . . 3.135 0.02 5295 1 60 . . . 3.153 0.02 5295 1 61 . . . 3.169 0.02 5295 1 62 . . . 3.172 0.02 5295 1 63 . . . 3.186 0.02 5295 1 64 . . . 3.203 0.02 5295 1 65 . . . 3.203 0.02 5295 1 66 . . . 3.208 0.02 5295 1 67 . . . 3.204 0.02 5295 1 68 . . . 2.262 0.02 5295 1 69 . . . 2.268 0.02 5295 1 70 . . . 2.231 0.02 5295 1 71 . . . 2.270 0.02 5295 1 72 . . . 2.267 0.02 5295 1 73 . . . 2.283 0.02 5295 1 74 . . . 2.293 0.02 5295 1 75 . . . 2.306 0.02 5295 1 76 . . . 2.344 0.02 5295 1 77 . . . 2.362 0.02 5295 1 78 . . . 2.390 0.02 5295 1 79 . . . 2.424 0.02 5295 1 80 . . . 2.462 0.02 5295 1 81 . . . 2.491 0.02 5295 1 82 . . . 2.548 0.02 5295 1 83 . . . 2.596 0.02 5295 1 84 . . . 2.635 0.02 5295 1 85 . . . 2.663 0.02 5295 1 86 . . . 2.667 0.02 5295 1 87 . . . 2.224 0.02 5295 1 88 . . . 2.224 0.02 5295 1 89 . . . 2.237 0.02 5295 1 90 . . . 2.235 0.02 5295 1 91 . . . 2.266 0.02 5295 1 92 . . . 2.270 0.02 5295 1 93 . . . 2.278 0.02 5295 1 94 . . . 2.309 0.02 5295 1 95 . . . 2.328 0.02 5295 1 96 . . . 2.344 0.02 5295 1 97 . . . 2.348 0.02 5295 1 98 . . . 2.358 0.02 5295 1 99 . . . 2.364 0.02 5295 1 100 . . . 2.36 0.02 5295 1 101 . . . 2.35 0.02 5295 1 102 . . . 2.337 0.02 5295 1 103 . . . 2.107 0.02 5295 1 104 . . . 2.119 0.02 5295 1 105 . . . 2.122 0.02 5295 1 106 . . . 2.136 0.02 5295 1 107 . . . 2.160 0.02 5295 1 108 . . . 2.181 0.02 5295 1 109 . . . 2.194 0.02 5295 1 110 . . . 2.232 0.02 5295 1 111 . . . 2.257 0.02 5295 1 112 . . . 2.279 0.02 5295 1 113 . . . 2.276 0.02 5295 1 114 . . . 2.295 0.02 5295 1 115 . . . 2.302 0.02 5295 1 116 . . . 2.285 0.02 5295 1 117 . . . 2.292 0.02 5295 1 118 . . . 2.279 0.02 5295 1 stop_ save_