data_5452 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5452 _Entry.Title ; pKa determinations for AAPE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-04 _Entry.Accession_date 2002-07-05 _Entry.Last_release_date 2003-03-20 _Entry.Original_release_date 2003-03-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jikui Song . . . 5452 2 Michael Laskowski . . Jr. 5452 3 Mohammad Qasim . A. . 5452 4 John Markley . L. . 5452 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'pKa_value_data_set' 1 5452 pH_NMR_param_list 1 5452 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'pKa values' 1 5452 'pH NMR parameter values' 13 5452 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 . . 2003-03-20 2002-07-04 original author . 5452 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4864 'Chemical shifts of OMTKY3.' 5452 BMRB 5411 'pKa value of OMTKY3' 5452 BMRB 5412 'pKa value of P2'-Lys OMTKY3' 5452 BMRB 5413 'pKa value of P2'-His OMTKY3' 5452 BMRB 5414 'pKa value of P2'-GLU OMTKY3' 5452 BMRB 5415 'pKa value of P2'-Asp OMTKY3' 5452 BMRB 5416 'pKa value of P3'-Ala OMTKY3' 5452 BMRB 5417 'pKa value of P3'-Asp OMTKY3' 5452 BMRB 5418 'pKa value of P3'-Glu OMTKY3' 5452 BMRB 5419 'pKa value of P3'-His OMTKY3' 5452 BMRB 5420 'pKa value of P3'-Lys OMTKY3' 5452 BMRB 5421 'pKa value of P1'-Asp OMTKY3' 5452 BMRB 5422 'pKa value of P1'-His OMTKY3' 5452 BMRB 5423 'pKa value of P1'-Lys OMTKY3' 5452 BMRB 5424 'pKa value of P1-Asp OMTKY3' 5452 BMRB 5425 'pKa value of P1-Glu OMTKY3' 5452 BMRB 5426 'pKa value of P1-Gly OMTKY3' 5452 BMRB 5427 'pKa value of P1-Ala OMTKY3' 5452 BMRB 5428 'pKa value of P1-His OMTKY3' 5452 BMRB 5429 'pKa value of P1-Lys OMTKY3' 5452 BMRB 5430 'pKa value of P2-Asp OMTKY3' 5452 BMRB 5431 'pKa value of P2-Glu OMTKY3' 5452 BMRB 5432 'pKa value of P2-Val OMTKY3' 5452 BMRB 5433 'pKa value of P2-His OMTKY3' 5452 BMRB 5434 'pKa value of P2-Lys OMTKY3' 5452 BMRB 5435 'pKa value of P4-Asp OMTKY3' 5452 BMRB 5436 'pKa value of P4-Glu OMTKY3' 5452 BMRB 5437 'pKa value of P4-His OMTKY3' 5452 BMRB 5438 'pKa value of P4-Lys OMTKY3' 5452 BMRB 5439 'pKa value of P4-Asp OMTKY3 (no salt added)' 5452 BMRB 5440 'pKa value of P5-Asp OMTKY3' 5452 BMRB 5441 'pKa value of P5-Glu OMTKY3' 5452 BMRB 5442 'pKa value of P5-His OMTKY3' 5452 BMRB 5443 'pKa value of P6-Asp OMTKY3' 5452 BMRB 5444 'pKa value of P6-Glu OMTKY3' 5452 BMRB 5445 'pKa value of P6-His OMTKY3' 5452 BMRB 5446 'pKa value of P2-Val,P3'-Ala OMTKY3' 5452 BMRB 5447 'pKa value of P8-Phe,P6-Asp OMTKY3' 5452 BMRB 5448 'pKa value of OMTKY3 (no salt added)' 5452 BMRB 5449 'pKa value of P5-His OMTKY3 (no salt added)' 5452 BMRB 5450 'pKa value of P4-Glu OMTKY3 (no salt added)' 5452 BMRB 5451 'pKa value of AAPD' 5452 BMRB 5453 'pKa value of AAPK' 5452 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5452 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22515402 _Citation.DOI . _Citation.PubMed_ID 12627950 _Citation.Full_citation . _Citation.Title ; NMR Determination of pKa Values for Asp, Glu, His, and Lys Mutants at Each Variable Contiguous Enzyme-inhibitor Contact Position of the Turkey Ovomucoid Third Domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 10 _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 2847 _Citation.Page_last 2856 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jikui Song . . . 5452 1 2 Michael Laskowski . . Jr. 5452 1 3 Mohammad Qasim . A. . 5452 1 4 John Markley . L. . 5452 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ovomucoid 5452 1 NMR 5452 1 pKa 5452 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AAPE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AAPE _Assembly.Entry_ID 5452 _Assembly.ID 1 _Assembly.Name AAPE _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 'not present' _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 5452 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 AAPE 1 $AAPE . . . native . . . . . 5452 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID AAPE system 5452 1 AAPE abbreviation 5452 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AAPE _Entity.Sf_category entity _Entity.Sf_framecode AAPE _Entity.Entry_ID 5452 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Suc-PPAD-pna _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 AAPE _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 4 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Suc-PPAD-pna common 5452 1 AAPE abbreviation 5452 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 . ALA . 5452 1 2 . ALA . 5452 1 3 . PRO . 5452 1 4 . GLU . 5452 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 . ALA 1 1 5452 1 . ALA 2 2 5452 1 . PRO 3 3 5452 1 . GLU 4 4 5452 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 5452 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AAPE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Not applicable.' . . 5452 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 5452 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AAPE . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5452 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5452 _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 Suc-PPAD-pna . . . 1 $AAPE . . 2 . . mM . . . . 5452 1 2 KCl . . . . . . . 100 . . mM . . . . 5452 1 3 DSS . . . . . . . 0.4 . . mM . . . . 5452 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 5452 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . 0.02 n/a 5452 1 temperature 298 1 K 5452 1 'ionic strength' 100 . mM 5452 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 5452 _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 5452 _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 . . . 5452 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 5452 _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 $nmr_applied_experiment . . . . . . . . 1 $sample_1 . . . 1 $conditions_set_1 . . . 1 $spectrometer_one . . . . . . . . . . . . . . . . 5452 1 stop_ save_ save_nmr_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode nmr_applied_experiment _NMR_spec_expt.Entry_ID 5452 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_one _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 5452 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5452 1 stop_ save_ ####################### # pH titration data # ####################### save_pKa_AAPE _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pKa_AAPE _PH_titration_list.Entry_ID 5452 _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 $sample_1 . 5452 1 . . . . . 5452 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 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.05 0.04 2.34 . 2.58 . 4.32 0.02 . . 5452 1 stop_ save_ ####################### # pH titration data # ####################### 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 5452 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pKa_AAPE _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 . . . 2.344 0.02 5452 1 2 . . . 2.343 0.02 5452 1 3 . . . 2.349 0.02 5452 1 4 . . . 2.370 0.02 5452 1 5 . . . 2.405 0.02 5452 1 6 . . . 2.448 0.02 5452 1 7 . . . 2.506 0.02 5452 1 8 . . . 2.530 0.02 5452 1 9 . . . 2.561 0.02 5452 1 10 . . . 2.571 0.02 5452 1 11 . . . 2.575 0.02 5452 1 12 . . . 2.576 0.02 5452 1 13 . . . 2.576 0.02 5452 1 stop_ save_