data_5296 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5296 _Entry.Title ; 1H Resonance Assignments at 310K and pH 4.90 for E.coli recombinant Brazzein variant brazzein-ins(R18a-I18b), an Non-Sweet variant of Brazzein ; _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 . . . . 5296 2 Jikui Song . . . . 5296 3 John Markley . L. . . 5296 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5296 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 255 5296 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 . 5296 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5295 'Brazzein; an intensely sweet protein' 5296 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5296 _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 . . . . 5296 1 2 Jikui Song . . . . 5296 1 3 Zheyuan Jin . . . . 5296 1 4 Vicktoria Danilova . . . . 5296 1 5 Goran Hellekant . . . . 5296 1 6 John Markley . L. . . 5296 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5296 1 brazzien 5296 1 pKa 5296 1 'sweet protein' 5296 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_brazzein_RI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_brazzein_RI _Assembly.Entry_ID 5296 _Assembly.ID 1 _Assembly.Name brazzein_RI _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 5296 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-ins-(R18a-I18b) 1 $brazzein_RI . . . native . . . . . 5296 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 53 53 SG . . . . . . . . . . . . 5296 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5296 1 3 disulfide single . 1 . 1 CYS 23 23 SG . 1 . 1 CYS 48 48 SG . . . . . . . . . . . . 5296 1 4 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 5296 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID brazzein_RI abbreviation 5296 1 brazzein_RI system 5296 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_brazzein_RI _Entity.Sf_category entity _Entity.Sf_framecode brazzein_RI _Entity.Entry_ID 5296 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name brazzein-ins(R18a-I18b) _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 ; DKCKKVYENYPVSKCQLRIA NQCNYDCKLDKHARSGECFY DEKRNLQCICDYCEY ; _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 55 _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 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID brazzein-ins(R18a-I18b) common 5296 1 bz abbreviation 5296 1 'mutant of sweet protein' variant 5296 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 . 5296 1 2 3 LYS . 5296 1 3 4 CYS . 5296 1 4 5 LYS . 5296 1 5 6 LYS . 5296 1 6 7 VAL . 5296 1 7 8 TYR . 5296 1 8 9 GLU . 5296 1 9 10 ASN . 5296 1 10 11 TYR . 5296 1 11 12 PRO . 5296 1 12 13 VAL . 5296 1 13 14 SER . 5296 1 14 15 LYS . 5296 1 15 16 CYS . 5296 1 16 17 GLN . 5296 1 17 18 LEU . 5296 1 18 18a ARG . 5296 1 19 18b ILE . 5296 1 20 19 ALA . 5296 1 21 20 ASN . 5296 1 22 21 GLN . 5296 1 23 22 CYS . 5296 1 24 23 ASN . 5296 1 25 24 TYR . 5296 1 26 25 ASP . 5296 1 27 26 CYS . 5296 1 28 27 LYS . 5296 1 29 28 LEU . 5296 1 30 29 ASP . 5296 1 31 30 LYS . 5296 1 32 31 HIS . 5296 1 33 32 ALA . 5296 1 34 33 ARG . 5296 1 35 34 SER . 5296 1 36 35 GLY . 5296 1 37 36 GLU . 5296 1 38 37 CYS . 5296 1 39 38 PHE . 5296 1 40 39 TYR . 5296 1 41 40 ASP . 5296 1 42 41 GLU . 5296 1 43 42 LYS . 5296 1 44 43 ARG . 5296 1 45 44 ASN . 5296 1 46 45 LEU . 5296 1 47 46 GLN . 5296 1 48 47 CYS . 5296 1 49 48 ILE . 5296 1 50 49 CYS . 5296 1 51 50 ASP . 5296 1 52 51 TYR . 5296 1 53 52 CYS . 5296 1 54 53 GLU . 5296 1 55 54 TYR . 5296 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 5296 1 . LYS 2 2 5296 1 . CYS 3 3 5296 1 . LYS 4 4 5296 1 . LYS 5 5 5296 1 . VAL 6 6 5296 1 . TYR 7 7 5296 1 . GLU 8 8 5296 1 . ASN 9 9 5296 1 . TYR 10 10 5296 1 . PRO 11 11 5296 1 . VAL 12 12 5296 1 . SER 13 13 5296 1 . LYS 14 14 5296 1 . CYS 15 15 5296 1 . GLN 16 16 5296 1 . LEU 17 17 5296 1 . ARG 18 18 5296 1 . ILE 19 19 5296 1 . ALA 20 20 5296 1 . ASN 21 21 5296 1 . GLN 22 22 5296 1 . CYS 23 23 5296 1 . ASN 24 24 5296 1 . TYR 25 25 5296 1 . ASP 26 26 5296 1 . CYS 27 27 5296 1 . LYS 28 28 5296 1 . LEU 29 29 5296 1 . ASP 30 30 5296 1 . LYS 31 31 5296 1 . HIS 32 32 5296 1 . ALA 33 33 5296 1 . ARG 34 34 5296 1 . SER 35 35 5296 1 . GLY 36 36 5296 1 . GLU 37 37 5296 1 . CYS 38 38 5296 1 . PHE 39 39 5296 1 . TYR 40 40 5296 1 . ASP 41 41 5296 1 . GLU 42 42 5296 1 . LYS 43 43 5296 1 . ARG 44 44 5296 1 . ASN 45 45 5296 1 . LEU 46 46 5296 1 . GLN 47 47 5296 1 . CYS 48 48 5296 1 . ILE 49 49 5296 1 . CYS 50 50 5296 1 . ASP 51 51 5296 1 . TYR 52 52 5296 1 . CYS 53 53 5296 1 . GLU 54 54 5296 1 . TYR 55 55 5296 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 5296 _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_RI . 43545 organism . 'Pentadiplandra brazzeana' 'Joublie fruit' . . Eukaryota Viridiplantae Pentadiplandra brazzeana . . fruit pulp . . . . . . . . 'Variant of the natural sequence with inserting two residues.' 5296 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 5296 _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_RI . 'recombinant technology' . . . . . . . . . . . . . . . . 5296 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5296 _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-ins(R18a-I18b) . . . 1 $brazzein_RI . . 1 . . mM . . . . 5296 1 2 KCl . . . . . . . 100 . . mM . . . . 5296 1 3 DSS . . . . . . . 0.1 . . mM . . . . 5296 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 5296 _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 5296 1 pH 4.90 0.02 pH 5296 1 temperature 310 1 K 5296 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 5296 _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 5296 _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 . . . 5296 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 5296 _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 . . . . . . . . . . . . . . . . 5296 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 5296 _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 . . . . . 5296 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 5296 _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 . 5296 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 . . . . . . . . 4 . . . 5296 1 2 . 1 1 3 3 CYS HA H 1 4.66 . . . . . . . . 4 . . . 5296 1 3 . 1 1 3 3 CYS HB2 H 1 3.03 . . . . . . . . 4 . . . 5296 1 4 . 1 1 3 3 CYS HB3 H 1 3.31 . . . . . . . . 4 . . . 5296 1 5 . 1 1 4 4 LYS H H 1 7.97 . . . . . . . . 5 . . . 5296 1 6 . 1 1 4 4 LYS HA H 1 5.54 . . . . . . . . 5 . . . 5296 1 7 . 1 1 4 4 LYS HB2 H 1 1.74 . . . . . . . . 5 . . . 5296 1 8 . 1 1 4 4 LYS HB3 H 1 1.74 . . . . . . . . 5 . . . 5296 1 9 . 1 1 4 4 LYS HD2 H 1 1.51 . . . . . . . . 5 . . . 5296 1 10 . 1 1 4 4 LYS HD3 H 1 1.51 . . . . . . . . 5 . . . 5296 1 11 . 1 1 4 4 LYS HE2 H 1 2.81 . . . . . . . . 5 . . . 5296 1 12 . 1 1 4 4 LYS HE3 H 1 2.81 . . . . . . . . 5 . . . 5296 1 13 . 1 1 4 4 LYS HG2 H 1 1.31 . . . . . . . . 5 . . . 5296 1 14 . 1 1 5 5 LYS H H 1 8.94 . . . . . . . . 6 . . . 5296 1 15 . 1 1 5 5 LYS HA H 1 4.75 . . . . . . . . 6 . . . 5296 1 16 . 1 1 5 5 LYS HB2 H 1 1.80 . . . . . . . . 6 . . . 5296 1 17 . 1 1 5 5 LYS HB3 H 1 1.91 . . . . . . . . 6 . . . 5296 1 18 . 1 1 5 5 LYS HE2 H 1 2.82 . . . . . . . . 6 . . . 5296 1 19 . 1 1 5 5 LYS HE3 H 1 2.82 . . . . . . . . 6 . . . 5296 1 20 . 1 1 5 5 LYS HG2 H 1 1.35 . . . . . . . . 6 . . . 5296 1 21 . 1 1 5 5 LYS HG3 H 1 1.46 . . . . . . . . 6 . . . 5296 1 22 . 1 1 6 6 VAL H H 1 8.78 . . . . . . . . 7 . . . 5296 1 23 . 1 1 6 6 VAL HA H 1 3.99 . . . . . . . . 7 . . . 5296 1 24 . 1 1 6 6 VAL HB H 1 2.03 . . . . . . . . 7 . . . 5296 1 25 . 1 1 6 6 VAL HG11 H 1 1.03 . . . . . . . . 7 . . . 5296 1 26 . 1 1 6 6 VAL HG12 H 1 1.03 . . . . . . . . 7 . . . 5296 1 27 . 1 1 6 6 VAL HG13 H 1 1.03 . . . . . . . . 7 . . . 5296 1 28 . 1 1 6 6 VAL HG21 H 1 0.90 . . . . . . . . 7 . . . 5296 1 29 . 1 1 6 6 VAL HG22 H 1 0.90 . . . . . . . . 7 . . . 5296 1 30 . 1 1 6 6 VAL HG23 H 1 0.90 . . . . . . . . 7 . . . 5296 1 31 . 1 1 7 7 TYR H H 1 9.19 . . . . . . . . 8 . . . 5296 1 32 . 1 1 7 7 TYR HA H 1 4.42 . . . . . . . . 8 . . . 5296 1 33 . 1 1 7 7 TYR HB2 H 1 2.76 . . . . . . . . 8 . . . 5296 1 34 . 1 1 7 7 TYR HB3 H 1 3.09 . . . . . . . . 8 . . . 5296 1 35 . 1 1 8 8 GLU H H 1 8.98 . . . . . . . . 9 . . . 5296 1 36 . 1 1 8 8 GLU HA H 1 4.15 . . . . . . . . 9 . . . 5296 1 37 . 1 1 8 8 GLU HB2 H 1 2.01 . . . . . . . . 9 . . . 5296 1 38 . 1 1 8 8 GLU HB3 H 1 2.01 . . . . . . . . 9 . . . 5296 1 39 . 1 1 8 8 GLU HG2 H 1 2.41 . . . . . . . . 9 . . . 5296 1 40 . 1 1 8 8 GLU HG3 H 1 2.41 . . . . . . . . 9 . . . 5296 1 41 . 1 1 9 9 ASN H H 1 9.25 . . . . . . . . 10 . . . 5296 1 42 . 1 1 9 9 ASN HA H 1 4.40 . . . . . . . . 10 . . . 5296 1 43 . 1 1 9 9 ASN HB2 H 1 3.01 . . . . . . . . 10 . . . 5296 1 44 . 1 1 9 9 ASN HB3 H 1 3.09 . . . . . . . . 10 . . . 5296 1 45 . 1 1 9 9 ASN HD21 H 1 6.93 . . . . . . . . 10 . . . 5296 1 46 . 1 1 9 9 ASN HD22 H 1 7.59 . . . . . . . . 10 . . . 5296 1 47 . 1 1 10 10 TYR H H 1 7.28 . . . . . . . . 11 . . . 5296 1 48 . 1 1 10 10 TYR HA H 1 3.91 . . . . . . . . 11 . . . 5296 1 49 . 1 1 10 10 TYR HB2 H 1 3.07 . . . . . . . . 11 . . . 5296 1 50 . 1 1 10 10 TYR HB3 H 1 3.14 . . . . . . . . 11 . . . 5296 1 51 . 1 1 12 12 VAL H H 1 8.10 . . . . . . . . 13 . . . 5296 1 52 . 1 1 12 12 VAL HA H 1 3.79 . . . . . . . . 13 . . . 5296 1 53 . 1 1 13 13 SER H H 1 8.34 . . . . . . . . 14 . . . 5296 1 54 . 1 1 13 13 SER HA H 1 4.15 . . . . . . . . 14 . . . 5296 1 55 . 1 1 13 13 SER HB2 H 1 3.84 . . . . . . . . 14 . . . 5296 1 56 . 1 1 13 13 SER HB3 H 1 3.84 . . . . . . . . 14 . . . 5296 1 57 . 1 1 14 14 LYS H H 1 7.74 . . . . . . . . 15 . . . 5296 1 58 . 1 1 14 14 LYS HA H 1 4.15 . . . . . . . . 15 . . . 5296 1 59 . 1 1 14 14 LYS HB2 H 1 1.89 . . . . . . . . 15 . . . 5296 1 60 . 1 1 14 14 LYS HB3 H 1 1.89 . . . . . . . . 15 . . . 5296 1 61 . 1 1 14 14 LYS HD2 H 1 1.26 . . . . . . . . 15 . . . 5296 1 62 . 1 1 14 14 LYS HD3 H 1 1.38 . . . . . . . . 15 . . . 5296 1 63 . 1 1 15 15 CYS H H 1 7.84 . . . . . . . . 16 . . . 5296 1 64 . 1 1 15 15 CYS HA H 1 4.84 . . . . . . . . 16 . . . 5296 1 65 . 1 1 15 15 CYS HB2 H 1 3.08 . . . . . . . . 16 . . . 5296 1 66 . 1 1 16 16 GLN H H 1 7.51 . . . . . . . . 17 . . . 5296 1 67 . 1 1 16 16 GLN HA H 1 4.23 . . . . . . . . 17 . . . 5296 1 68 . 1 1 16 16 GLN HB2 H 1 2.05 . . . . . . . . 17 . . . 5296 1 69 . 1 1 16 16 GLN HB3 H 1 2.32 . . . . . . . . 17 . . . 5296 1 70 . 1 1 16 16 GLN HG3 H 1 2.40 . . . . . . . . 17 . . . 5296 1 71 . 1 1 17 17 LEU H H 1 7.32 . . . . . . . . 18 . . . 5296 1 72 . 1 1 17 17 LEU HA H 1 4.40 . . . . . . . . 18 . . . 5296 1 73 . 1 1 17 17 LEU HB2 H 1 1.82 . . . . . . . . 18 . . . 5296 1 74 . 1 1 17 17 LEU HG H 1 1.72 . . . . . . . . 18 . . . 5296 1 75 . 1 1 18 18 ARG H H 1 8.40 . . . . . . . . 18a . . . 5296 1 76 . 1 1 18 18 ARG HA H 1 4.25 . . . . . . . . 18a . . . 5296 1 77 . 1 1 18 18 ARG HB2 H 1 1.87 . . . . . . . . 18a . . . 5296 1 78 . 1 1 18 18 ARG HB3 H 1 1.97 . . . . . . . . 18a . . . 5296 1 79 . 1 1 18 18 ARG HG2 H 1 1.63 . . . . . . . . 18a . . . 5296 1 80 . 1 1 18 18 ARG HG3 H 1 1.73 . . . . . . . . 18a . . . 5296 1 81 . 1 1 19 19 ILE H H 1 7.71 . . . . . . . . 18b . . . 5296 1 82 . 1 1 19 19 ILE HA H 1 4.09 . . . . . . . . 18b . . . 5296 1 83 . 1 1 19 19 ILE HD11 H 1 0.95 . . . . . . . . 18b . . . 5296 1 84 . 1 1 19 19 ILE HD12 H 1 0.95 . . . . . . . . 18b . . . 5296 1 85 . 1 1 19 19 ILE HD13 H 1 0.95 . . . . . . . . 18b . . . 5296 1 86 . 1 1 20 20 ALA H H 1 7.68 . . . . . . . . 19 . . . 5296 1 87 . 1 1 20 20 ALA HA H 1 4.33 . . . . . . . . 19 . . . 5296 1 88 . 1 1 20 20 ALA HB1 H 1 1.38 . . . . . . . . 19 . . . 5296 1 89 . 1 1 20 20 ALA HB2 H 1 1.38 . . . . . . . . 19 . . . 5296 1 90 . 1 1 20 20 ALA HB3 H 1 1.38 . . . . . . . . 19 . . . 5296 1 91 . 1 1 21 21 ASN H H 1 8.25 . . . . . . . . 20 . . . 5296 1 92 . 1 1 21 21 ASN HA H 1 4.75 . . . . . . . . 20 . . . 5296 1 93 . 1 1 21 21 ASN HB2 H 1 2.80 . . . . . . . . 20 . . . 5296 1 94 . 1 1 21 21 ASN HB3 H 1 3.09 . . . . . . . . 20 . . . 5296 1 95 . 1 1 21 21 ASN HD21 H 1 6.85 . . . . . . . . 20 . . . 5296 1 96 . 1 1 21 21 ASN HD22 H 1 7.70 . . . . . . . . 20 . . . 5296 1 97 . 1 1 22 22 GLN H H 1 7.45 . . . . . . . . 21 . . . 5296 1 98 . 1 1 22 22 GLN HA H 1 3.82 . . . . . . . . 21 . . . 5296 1 99 . 1 1 22 22 GLN HE21 H 1 6.64 . . . . . . . . 21 . . . 5296 1 100 . 1 1 22 22 GLN HE22 H 1 7.7 . . . . . . . . 21 . . . 5296 1 101 . 1 1 22 22 GLN HG2 H 1 2.69 . . . . . . . . 21 . . . 5296 1 102 . 1 1 23 23 CYS H H 1 8.30 . . . . . . . . 22 . . . 5296 1 103 . 1 1 23 23 CYS HA H 1 4.24 . . . . . . . . 22 . . . 5296 1 104 . 1 1 23 23 CYS HB2 H 1 2.52 . . . . . . . . 22 . . . 5296 1 105 . 1 1 23 23 CYS HB3 H 1 2.85 . . . . . . . . 22 . . . 5296 1 106 . 1 1 24 24 ASN H H 1 8.30 . . . . . . . . 23 . . . 5296 1 107 . 1 1 24 24 ASN HA H 1 4.24 . . . . . . . . 23 . . . 5296 1 108 . 1 1 24 24 ASN HB2 H 1 2.52 . . . . . . . . 23 . . . 5296 1 109 . 1 1 24 24 ASN HB3 H 1 2.85 . . . . . . . . 23 . . . 5296 1 110 . 1 1 25 25 TYR H H 1 8.04 . . . . . . . . 24 . . . 5296 1 111 . 1 1 25 25 TYR HA H 1 4.10 . . . . . . . . 24 . . . 5296 1 112 . 1 1 25 25 TYR HB3 H 1 3.19 . . . . . . . . 24 . . . 5296 1 113 . 1 1 27 27 CYS H H 1 9.14 . . . . . . . . 26 . . . 5296 1 114 . 1 1 27 27 CYS HA H 1 4.13 . . . . . . . . 26 . . . 5296 1 115 . 1 1 27 27 CYS HB3 H 1 2.84 . . . . . . . . 26 . . . 5296 1 116 . 1 1 28 28 LYS H H 1 7.50 . . . . . . . . 27 . . . 5296 1 117 . 1 1 28 28 LYS HA H 1 4.07 . . . . . . . . 27 . . . 5296 1 118 . 1 1 28 28 LYS HB3 H 1 1.69 . . . . . . . . 27 . . . 5296 1 119 . 1 1 29 29 LEU H H 1 8.20 . . . . . . . . 28 . . . 5296 1 120 . 1 1 29 29 LEU HA H 1 4.06 . . . . . . . . 28 . . . 5296 1 121 . 1 1 29 29 LEU HB2 H 1 1.64 . . . . . . . . 28 . . . 5296 1 122 . 1 1 30 30 ASP H H 1 8.97 . . . . . . . . 29 . . . 5296 1 123 . 1 1 30 30 ASP HA H 1 4.53 . . . . . . . . 29 . . . 5296 1 124 . 1 1 30 30 ASP HB2 H 1 2.82 . . . . . . . . 29 . . . 5296 1 125 . 1 1 30 30 ASP HB3 H 1 3.02 . . . . . . . . 29 . . . 5296 1 126 . 1 1 31 31 LYS H H 1 6.60 . . . . . . . . 30 . . . 5296 1 127 . 1 1 31 31 LYS HA H 1 4.52 . . . . . . . . 30 . . . 5296 1 128 . 1 1 31 31 LYS HB2 H 1 2.25 . . . . . . . . 30 . . . 5296 1 129 . 1 1 31 31 LYS HB3 H 1 2.35 . . . . . . . . 30 . . . 5296 1 130 . 1 1 31 31 LYS HD2 H 1 1.24 . . . . . . . . 30 . . . 5296 1 131 . 1 1 31 31 LYS HG2 H 1 0.86 . . . . . . . . 30 . . . 5296 1 132 . 1 1 32 32 HIS H H 1 7.04 . . . . . . . . 31 . . . 5296 1 133 . 1 1 32 32 HIS HA H 1 4.58 . . . . . . . . 31 . . . 5296 1 134 . 1 1 32 32 HIS HB3 H 1 3.54 . . . . . . . . 31 . . . 5296 1 135 . 1 1 32 32 HIS HD2 H 1 7.21 . . . . . . . . 31 . . . 5296 1 136 . 1 1 32 32 HIS HE1 H 1 8.60 . . . . . . . . 31 . . . 5296 1 137 . 1 1 33 33 ALA H H 1 7.67 . . . . . . . . 32 . . . 5296 1 138 . 1 1 33 33 ALA HA H 1 4.09 . . . . . . . . 32 . . . 5296 1 139 . 1 1 33 33 ALA HB1 H 1 0.52 . . . . . . . . 32 . . . 5296 1 140 . 1 1 33 33 ALA HB2 H 1 0.52 . . . . . . . . 32 . . . 5296 1 141 . 1 1 33 33 ALA HB3 H 1 0.52 . . . . . . . . 32 . . . 5296 1 142 . 1 1 34 34 ARG H H 1 8.23 . . . . . . . . 33 . . . 5296 1 143 . 1 1 34 34 ARG HA H 1 4.15 . . . . . . . . 33 . . . 5296 1 144 . 1 1 34 34 ARG HB2 H 1 1.47 . . . . . . . . 33 . . . 5296 1 145 . 1 1 34 34 ARG HB3 H 1 1.38 . . . . . . . . 33 . . . 5296 1 146 . 1 1 35 35 SER H H 1 7.98 . . . . . . . . 34 . . . 5296 1 147 . 1 1 35 35 SER HA H 1 4.59 . . . . . . . . 34 . . . 5296 1 148 . 1 1 35 35 SER HB2 H 1 3.39 . . . . . . . . 34 . . . 5296 1 149 . 1 1 35 35 SER HB3 H 1 4.12 . . . . . . . . 34 . . . 5296 1 150 . 1 1 36 36 GLY H H 1 8.65 . . . . . . . . 35 . . . 5296 1 151 . 1 1 36 36 GLY HA2 H 1 4.84 . . . . . . . . 35 . . . 5296 1 152 . 1 1 36 36 GLY HA3 H 1 3.97 . . . . . . . . 35 . . . 5296 1 153 . 1 1 37 37 GLU H H 1 8.32 . . . . . . . . 36 . . . 5296 1 154 . 1 1 37 37 GLU HA H 1 4.35 . . . . . . . . 36 . . . 5296 1 155 . 1 1 37 37 GLU HB2 H 1 1.88 . . . . . . . . 36 . . . 5296 1 156 . 1 1 37 37 GLU HB3 H 1 2.04 . . . . . . . . 36 . . . 5296 1 157 . 1 1 37 37 GLU HG2 H 1 2.05 . . . . . . . . 36 . . . 5296 1 158 . 1 1 37 37 GLU HG3 H 1 2.05 . . . . . . . . 36 . . . 5296 1 159 . 1 1 38 38 CYS H H 1 8.77 . . . . . . . . 37 . . . 5296 1 160 . 1 1 38 38 CYS HA H 1 5.96 . . . . . . . . 37 . . . 5296 1 161 . 1 1 38 38 CYS HB2 H 1 2.53 . . . . . . . . 37 . . . 5296 1 162 . 1 1 38 38 CYS HB3 H 1 3.48 . . . . . . . . 37 . . . 5296 1 163 . 1 1 39 39 PHE H H 1 9.16 . . . . . . . . 38 . . . 5296 1 164 . 1 1 39 39 PHE HA H 1 4.73 . . . . . . . . 38 . . . 5296 1 165 . 1 1 39 39 PHE HB2 H 1 2.75 . . . . . . . . 38 . . . 5296 1 166 . 1 1 39 39 PHE HB3 H 1 3.08 . . . . . . . . 38 . . . 5296 1 167 . 1 1 40 40 TYR H H 1 8.48 . . . . . . . . 39 . . . 5296 1 168 . 1 1 40 40 TYR HA H 1 4.91 . . . . . . . . 39 . . . 5296 1 169 . 1 1 40 40 TYR HB2 H 1 2.82 . . . . . . . . 39 . . . 5296 1 170 . 1 1 41 41 ASP H H 1 8.52 . . . . . . . . 40 . . . 5296 1 171 . 1 1 41 41 ASP HA H 1 4.72 . . . . . . . . 40 . . . 5296 1 172 . 1 1 41 41 ASP HB2 H 1 3.32 . . . . . . . . 40 . . . 5296 1 173 . 1 1 41 41 ASP HB3 H 1 2.74 . . . . . . . . 40 . . . 5296 1 174 . 1 1 42 42 GLU H H 1 8.96 . . . . . . . . 41 . . . 5296 1 175 . 1 1 42 42 GLU HA H 1 4.16 . . . . . . . . 41 . . . 5296 1 176 . 1 1 42 42 GLU HB2 H 1 2.12 . . . . . . . . 41 . . . 5296 1 177 . 1 1 42 42 GLU HB3 H 1 2.39 . . . . . . . . 41 . . . 5296 1 178 . 1 1 42 42 GLU HG2 H 1 2.40 . . . . . . . . 41 . . . 5296 1 179 . 1 1 43 43 LYS H H 1 8.11 . . . . . . . . 42 . . . 5296 1 180 . 1 1 43 43 LYS HA H 1 4.40 . . . . . . . . 42 . . . 5296 1 181 . 1 1 43 43 LYS HB2 H 1 1.80 . . . . . . . . 42 . . . 5296 1 182 . 1 1 43 43 LYS HB3 H 1 2.04 . . . . . . . . 42 . . . 5296 1 183 . 1 1 43 43 LYS HD2 H 1 1.68 . . . . . . . . 42 . . . 5296 1 184 . 1 1 44 44 ARG H H 1 8.29 . . . . . . . . 43 . . . 5296 1 185 . 1 1 44 44 ARG HA H 1 3.62 . . . . . . . . 43 . . . 5296 1 186 . 1 1 44 44 ARG HB2 H 1 2.04 . . . . . . . . 43 . . . 5296 1 187 . 1 1 44 44 ARG HB3 H 1 2.04 . . . . . . . . 43 . . . 5296 1 188 . 1 1 44 44 ARG HD2 H 1 3.06 . . . . . . . . 43 . . . 5296 1 189 . 1 1 44 44 ARG HE H 1 6.91 . . . . . . . . 43 . . . 5296 1 190 . 1 1 44 44 ARG HG2 H 1 1.45 . . . . . . . . 43 . . . 5296 1 191 . 1 1 44 44 ARG HG3 H 1 1.50 . . . . . . . . 43 . . . 5296 1 192 . 1 1 45 45 ASN H H 1 8.68 . . . . . . . . 44 . . . 5296 1 193 . 1 1 45 45 ASN HA H 1 4.92 . . . . . . . . 44 . . . 5296 1 194 . 1 1 45 45 ASN HB2 H 1 2.69 . . . . . . . . 44 . . . 5296 1 195 . 1 1 45 45 ASN HB3 H 1 2.95 . . . . . . . . 44 . . . 5296 1 196 . 1 1 45 45 ASN HD21 H 1 6.93 . . . . . . . . 44 . . . 5296 1 197 . 1 1 45 45 ASN HD22 H 1 8.14 . . . . . . . . 44 . . . 5296 1 198 . 1 1 46 46 LEU H H 1 8.43 . . . . . . . . 45 . . . 5296 1 199 . 1 1 46 46 LEU HA H 1 4.25 . . . . . . . . 45 . . . 5296 1 200 . 1 1 46 46 LEU HB2 H 1 1.29 . . . . . . . . 45 . . . 5296 1 201 . 1 1 46 46 LEU HB3 H 1 1.44 . . . . . . . . 45 . . . 5296 1 202 . 1 1 46 46 LEU HD11 H 1 0.33 . . . . . . . . 45 . . . 5296 1 203 . 1 1 46 46 LEU HD12 H 1 0.33 . . . . . . . . 45 . . . 5296 1 204 . 1 1 46 46 LEU HD13 H 1 0.33 . . . . . . . . 45 . . . 5296 1 205 . 1 1 47 47 GLN H H 1 8.54 . . . . . . . . 46 . . . 5296 1 206 . 1 1 47 47 GLN HA H 1 4.68 . . . . . . . . 46 . . . 5296 1 207 . 1 1 47 47 GLN HB2 H 1 1.86 . . . . . . . . 46 . . . 5296 1 208 . 1 1 47 47 GLN HB3 H 1 2.30 . . . . . . . . 46 . . . 5296 1 209 . 1 1 47 47 GLN HE21 H 1 7.38 . . . . . . . . 46 . . . 5296 1 210 . 1 1 47 47 GLN HE22 H 1 6.67 . . . . . . . . 46 . . . 5296 1 211 . 1 1 48 48 CYS H H 1 9.20 . . . . . . . . 47 . . . 5296 1 212 . 1 1 48 48 CYS HA H 1 4.82 . . . . . . . . 47 . . . 5296 1 213 . 1 1 48 48 CYS HB2 H 1 1.71 . . . . . . . . 47 . . . 5296 1 214 . 1 1 48 48 CYS HB3 H 1 2.47 . . . . . . . . 47 . . . 5296 1 215 . 1 1 49 49 ILE H H 1 8.73 . . . . . . . . 48 . . . 5296 1 216 . 1 1 49 49 ILE HA H 1 4.35 . . . . . . . . 48 . . . 5296 1 217 . 1 1 49 49 ILE HB H 1 2.11 . . . . . . . . 48 . . . 5296 1 218 . 1 1 49 49 ILE HD11 H 1 0.74 . . . . . . . . 48 . . . 5296 1 219 . 1 1 49 49 ILE HD12 H 1 0.74 . . . . . . . . 48 . . . 5296 1 220 . 1 1 49 49 ILE HD13 H 1 0.74 . . . . . . . . 48 . . . 5296 1 221 . 1 1 49 49 ILE HG12 H 1 1.15 . . . . . . . . 48 . . . 5296 1 222 . 1 1 49 49 ILE HG13 H 1 1.54 . . . . . . . . 48 . . . 5296 1 223 . 1 1 50 50 CYS H H 1 8.52 . . . . . . . . 49 . . . 5296 1 224 . 1 1 50 50 CYS HA H 1 5.28 . . . . . . . . 49 . . . 5296 1 225 . 1 1 50 50 CYS HB2 H 1 2.58 . . . . . . . . 49 . . . 5296 1 226 . 1 1 50 50 CYS HB3 H 1 2.65 . . . . . . . . 49 . . . 5296 1 227 . 1 1 51 51 ASP H H 1 8.79 . . . . . . . . 50 . . . 5296 1 228 . 1 1 51 51 ASP HA H 1 5.45 . . . . . . . . 50 . . . 5296 1 229 . 1 1 51 51 ASP HB2 H 1 2.33 . . . . . . . . 50 . . . 5296 1 230 . 1 1 51 51 ASP HB3 H 1 3.11 . . . . . . . . 50 . . . 5296 1 231 . 1 1 52 52 TYR H H 1 9.73 . . . . . . . . 51 . . . 5296 1 232 . 1 1 52 52 TYR HA H 1 4.22 . . . . . . . . 51 . . . 5296 1 233 . 1 1 52 52 TYR HB2 H 1 2.93 . . . . . . . . 51 . . . 5296 1 234 . 1 1 52 52 TYR HB3 H 1 3.44 . . . . . . . . 51 . . . 5296 1 235 . 1 1 52 52 TYR HD2 H 1 7.32 . . . . . . . . 51 . . . 5296 1 236 . 1 1 52 52 TYR HE1 H 1 6.72 . . . . . . . . 51 . . . 5296 1 237 . 1 1 52 52 TYR HE2 H 1 6.72 . . . . . . . . 51 . . . 5296 1 238 . 1 1 53 53 CYS H H 1 9.36 . . . . . . . . 52 . . . 5296 1 239 . 1 1 53 53 CYS HA H 1 4.46 . . . . . . . . 52 . . . 5296 1 240 . 1 1 53 53 CYS HB2 H 1 3.09 . . . . . . . . 52 . . . 5296 1 241 . 1 1 53 53 CYS HB3 H 1 3.51 . . . . . . . . 52 . . . 5296 1 242 . 1 1 54 54 GLU H H 1 8.38 . . . . . . . . 53 . . . 5296 1 243 . 1 1 54 54 GLU HA H 1 4.27 . . . . . . . . 53 . . . 5296 1 244 . 1 1 54 54 GLU HB2 H 1 1.78 . . . . . . . . 53 . . . 5296 1 245 . 1 1 54 54 GLU HB3 H 1 1.99 . . . . . . . . 53 . . . 5296 1 246 . 1 1 54 54 GLU HG2 H 1 2.19 . . . . . . . . 53 . . . 5296 1 247 . 1 1 54 54 GLU HG3 H 1 2.27 . . . . . . . . 53 . . . 5296 1 248 . 1 1 55 55 TYR H H 1 7.68 . . . . . . . . 54 . . . 5296 1 249 . 1 1 55 55 TYR HA H 1 4.20 . . . . . . . . 54 . . . 5296 1 250 . 1 1 55 55 TYR HB2 H 1 2.78 . . . . . . . . 54 . . . 5296 1 251 . 1 1 55 55 TYR HB3 H 1 3.13 . . . . . . . . 54 . . . 5296 1 252 . 1 1 55 55 TYR HD1 H 1 7.68 . . . . . . . . 54 . . . 5296 1 253 . 1 1 55 55 TYR HD2 H 1 4.20 . . . . . . . . 54 . . . 5296 1 254 . 1 1 55 55 TYR HE1 H 1 2.78 . . . . . . . . 54 . . . 5296 1 255 . 1 1 55 55 TYR HE2 H 1 3.13 . . . . . . . . 54 . . . 5296 1 stop_ save_ ####################### # pH titration data # ####################### save_pKa_brazzein_RI _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pKa_brazzein_RI _PH_titration_list.Entry_ID 5296 _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 . 5296 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 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.96 0.06 7.21 . 6.86 . 7.28 0.05 . . 5296 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.95 0.02 8.60 . 7.69 . 7.28 0.01 . . 5296 1 3 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.91 0.10 3.15 . 3.02 . 4.83 0.06 . . 5296 1 4 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.52 0.03 2.68 . 2.24 . 3.72 0.05 . . 5296 1 5 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.06 0.13 2.34 . 2.21 . 4.68 0.06 . . 5296 1 6 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.14 0.12 2.28 . 2.10 . 4.74 0.05 . . 5296 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 5296 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pKa_brazzein_RI _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 . . . 6.860 0.02 5296 1 2 . . . 6.869 0.02 5296 1 3 . . . 6.891 0.02 5296 1 4 . . . 6.932 0.02 5296 1 5 . . . 6.982 0.02 5296 1 6 . . . 7.045 0.02 5296 1 7 . . . 7.103 0.02 5296 1 8 . . . 7.161 0.02 5296 1 9 . . . 7.184 0.02 5296 1 10 . . . 7.190 0.02 5296 1 11 . . . 7.210 0.02 5296 1 12 . . . 7.700 0.02 5296 1 13 . . . 7.728 0.02 5296 1 14 . . . 7.775 0.02 5296 1 15 . . . 7.873 0.02 5296 1 16 . . . 8.005 0.02 5296 1 17 . . . 8.193 0.02 5296 1 18 . . . 8.314 0.02 5296 1 19 . . . 8.450 0.02 5296 1 20 . . . 8.508 0.02 5296 1 21 . . . 8.561 0.02 5296 1 22 . . . 8.579 0.02 5296 1 23 . . . 8.605 0.02 5296 1 24 . . . 7.728 0.02 5296 1 25 . . . 7.775 0.02 5296 1 26 . . . 7.873 0.02 5296 1 27 . . . 8.005 0.02 5296 1 28 . . . 8.193 0.02 5296 1 29 . . . 8.314 0.02 5296 1 30 . . . 8.450 0.02 5296 1 31 . . . 8.508 0.02 5296 1 32 . . . 8.561 0.02 5296 1 33 . . . 8.579 0.02 5296 1 34 . . . 8.605 0.02 5296 1 35 . . . 3.033 0.02 5296 1 36 . . . 3.045 0.02 5296 1 37 . . . 3.040 0.02 5296 1 38 . . . 3.040 0.02 5296 1 39 . . . 3.043 0.02 5296 1 40 . . . 3.043 0.02 5296 1 41 . . . 3.050 0.02 5296 1 42 . . . 3.054 0.02 5296 1 43 . . . 3.058 0.02 5296 1 44 . . . 3.049 0.02 5296 1 45 . . . 3.058 0.02 5296 1 46 . . . 3.091 0.02 5296 1 47 . . . 3.097 0.02 5296 1 48 . . . 3.125 0.02 5296 1 49 . . . 3.145 0.02 5296 1 50 . . . 3.160 0.02 5296 1 51 . . . 3.160 0.02 5296 1 52 . . . 3.158 0.02 5296 1 53 . . . 3.168 0.02 5296 1 54 . . . 3.180 0.02 5296 1 55 . . . 3.173 0.02 5296 1 56 . . . 3.170 0.02 5296 1 57 . . . 2.249 0.02 5296 1 58 . . . 2.258 0.02 5296 1 59 . . . 2.251 0.02 5296 1 60 . . . 2.257 0.02 5296 1 61 . . . 2.255 0.02 5296 1 62 . . . 2.260 0.02 5296 1 63 . . . 2.256 0.02 5296 1 64 . . . 2.263 0.02 5296 1 65 . . . 2.267 0.02 5296 1 66 . . . 2.265 0.02 5296 1 67 . . . 2.280 0.02 5296 1 68 . . . 2.322 0.02 5296 1 69 . . . 2.334 0.02 5296 1 70 . . . 2.374 0.02 5296 1 71 . . . 2.413 0.02 5296 1 72 . . . 2.457 0.02 5296 1 73 . . . 2.489 0.02 5296 1 74 . . . 2.522 0.02 5296 1 75 . . . 2.569 0.02 5296 1 76 . . . 2.632 0.02 5296 1 77 . . . 2.647 0.02 5296 1 78 . . . 2.663 0.02 5296 1 79 . . . 2.222 0.02 5296 1 80 . . . 2.225 0.02 5296 1 81 . . . 2.219 0.02 5296 1 82 . . . 2.224 0.02 5296 1 83 . . . 2.255 0.02 5296 1 84 . . . 2.263 0.02 5296 1 85 . . . 2.298 0.02 5296 1 86 . . . 2.318 0.02 5296 1 87 . . . 2.332 0.02 5296 1 88 . . . 2.344 0.02 5296 1 89 . . . 2.355 0.02 5296 1 90 . . . 2.356 0.02 5296 1 91 . . . 2.357 0.02 5296 1 92 . . . 2.348 0.02 5296 1 93 . . . 2.113 0.02 5296 1 94 . . . 2.120 0.02 5296 1 95 . . . 2.113 0.02 5296 1 96 . . . 2.120 0.02 5296 1 97 . . . 2.164 0.02 5296 1 98 . . . 2.173 0.02 5296 1 99 . . . 2.221 0.02 5296 1 100 . . . 2.250 0.02 5296 1 101 . . . 2.270 0.02 5296 1 102 . . . 2.286 0.02 5296 1 103 . . . 2.283 0.02 5296 1 104 . . . 2.292 0.02 5296 1 105 . . . 2.294 0.02 5296 1 106 . . . 2.285 0.02 5296 1 stop_ save_