data_5447 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5447 _Entry.Title ; pKa determinations for P8-Phe,P6-Asp OMTKY3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-07-04 _Entry.Accession_date 2002-07-05 _Entry.Last_release_date 2002-07-05 _Entry.Original_release_date 2002-07-05 _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 Jikui Song . . . . 5447 2 Michael Laskowski . . Jr. . 5447 3 Mohammad Qasim . A. . . 5447 4 John Markley . L. . . 5447 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'pH NMR parameter values' 30 5447 'pKa values' 2 5447 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 . original BMRB . 5447 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4864 'Chemical shifts of OMTKY3.' 5447 BMRB 5411 'pKa value of OMTKY3' 5447 BMRB 5412 "pKa value of P2'-Lys OMTKY3" 5447 BMRB 5413 "pKa value of P2'-His OMTKY3" 5447 BMRB 5414 "pKa value of P2'-GLU OMTKY3" 5447 BMRB 5415 "pKa value of P2'-Asp OMTKY3" 5447 BMRB 5416 "pKa value of P3'-Ala OMTKY3" 5447 BMRB 5417 "pKa value of P3'-Asp OMTKY3" 5447 BMRB 5418 "pKa value of P3'-Glu OMTKY3" 5447 BMRB 5419 "pKa value of P3'-His OMTKY3" 5447 BMRB 5420 "pKa value of P3'-Lys OMTKY3" 5447 BMRB 5421 "pKa value of P1'-Asp OMTKY3" 5447 BMRB 5422 "pKa value of P1'-His OMTKY3" 5447 BMRB 5423 "pKa value of P1'-Lys OMTKY3" 5447 BMRB 5424 'pKa value of P1-Asp OMTKY3' 5447 BMRB 5425 'pKa value of P1-Glu OMTKY3' 5447 BMRB 5426 'pKa value of P1-Gly OMTKY3' 5447 BMRB 5427 'pKa value of P1-Ala OMTKY3' 5447 BMRB 5428 'pKa value of P1-His OMTKY3' 5447 BMRB 5429 'pKa value of P1-Lys OMTKY3' 5447 BMRB 5430 'pKa value of P2-Asp OMTKY3' 5447 BMRB 5431 'pKa value of P2-Glu OMTKY3' 5447 BMRB 5432 'pKa value of P2-Val OMTKY3' 5447 BMRB 5433 'pKa value of P2-His OMTKY3' 5447 BMRB 5434 'pKa value of P2-Lys OMTKY3' 5447 BMRB 5435 'pKa value of P4-Asp OMTKY3' 5447 BMRB 5436 'pKa value of P4-Glu OMTKY3' 5447 BMRB 5437 'pKa value of P4-His OMTKY3' 5447 BMRB 5438 'pKa value of P4-Lys OMTKY3' 5447 BMRB 5439 'pKa value of P4-Asp OMTKY3 (no salt added)' 5447 BMRB 5440 'pKa value of P5-Asp OMTKY3' 5447 BMRB 5441 'pKa value of P5-Glu OMTKY3' 5447 BMRB 5442 'pKa value of P5-His OMTKY3' 5447 BMRB 5443 'pKa value of P6-Asp OMTKY3' 5447 BMRB 5444 'pKa value of P6-Glu OMTKY3' 5447 BMRB 5445 'pKa value of P6-His OMTKY3' 5447 BMRB 5446 "pKa value of P2-Val,P3'-Ala OMTKY3" 5447 BMRB 5448 'pKa value of OMTKY3 (no salt added)' 5447 BMRB 5449 'pKa value of P5-His OMTKY3 (no salt added)' 5447 BMRB 5450 'pKa value of P4-Glu OMTKY3 (no salt added)' 5447 BMRB 5451 'pKa value of AAPD' 5447 BMRB 5452 'pKa value of AAPE' 5447 BMRB 5453 'pKa value of AAPK' 5447 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5447 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jikui Song . . . . 5447 1 2 Michael Laskowski . . Jr. . 5447 1 3 Mohammad Qasim . A. . . 5447 1 4 John Markley . L. . . 5447 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 5447 1 Ovomucoid 5447 1 pKa 5447 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OMTKY3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OMTKY3 _Assembly.Entry_ID 5447 _Assembly.ID 1 _Assembly.Name 'P8-Phe,P6-Asp OMTKY3' _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 5447 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 'P8-Phe,P6-Asp OMTKY3' 1 $OMTKY3 . . . native . . . . . 5447 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 8 8 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 5447 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 5447 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 5447 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID OMTKY3 abbreviation 5447 1 'P8-Phe,P6-Asp OMTKY3' system 5447 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OMTKY3 _Entity.Sf_category entity _Entity.Sf_framecode OMTKY3 _Entity.Entry_ID 5447 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'P8-Phe,P6-Asp Turkey Ovomucoid Third Domain' _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 ; LAAVSVDCSEFPDPACTLEY RPLCGSDNKTYGNKCNFCNA VVESNGTLTLSHFGKC ; _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 56 _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 . . BMRB 1374 . 'ovomucoid third domain' . . . . . 67.86 38 100.00 100.00 3.41e-14 . . . . 5447 1 . . BMRB 1375 . 'ovomucoid third domain' . . . . . 67.86 38 100.00 100.00 3.41e-14 . . . . 5447 1 . . BMRB 5520 . 'Ovomucoid Third Domain from Turkey' . . . . . 67.86 38 100.00 100.00 3.41e-14 . . . . 5447 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID OMTKY3 abbreviation 5447 1 'P8-Phe,P6-Asp Turkey Ovomucoid Third Domain' common 5447 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 . LEU . 5447 1 2 . ALA . 5447 1 3 . ALA . 5447 1 4 . VAL . 5447 1 5 . SER . 5447 1 6 . VAL . 5447 1 7 . ASP . 5447 1 8 . CYS . 5447 1 9 . SER . 5447 1 10 . GLU . 5447 1 11 . PHE . 5447 1 12 . PRO . 5447 1 13 . ASP . 5447 1 14 . PRO . 5447 1 15 . ALA . 5447 1 16 . CYS . 5447 1 17 . THR . 5447 1 18 . LEU . 5447 1 19 . GLU . 5447 1 20 . TYR . 5447 1 21 . ARG . 5447 1 22 . PRO . 5447 1 23 . LEU . 5447 1 24 . CYS . 5447 1 25 . GLY . 5447 1 26 . SER . 5447 1 27 . ASP . 5447 1 28 . ASN . 5447 1 29 . LYS . 5447 1 30 . THR . 5447 1 31 . TYR . 5447 1 32 . GLY . 5447 1 33 . ASN . 5447 1 34 . LYS . 5447 1 35 . CYS . 5447 1 36 . ASN . 5447 1 37 . PHE . 5447 1 38 . CYS . 5447 1 39 . ASN . 5447 1 40 . ALA . 5447 1 41 . VAL . 5447 1 42 . VAL . 5447 1 43 . GLU . 5447 1 44 . SER . 5447 1 45 . ASN . 5447 1 46 . GLY . 5447 1 47 . THR . 5447 1 48 . LEU . 5447 1 49 . THR . 5447 1 50 . LEU . 5447 1 51 . SER . 5447 1 52 . HIS . 5447 1 53 . PHE . 5447 1 54 . GLY . 5447 1 55 . LYS . 5447 1 56 . CYS . 5447 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 . LEU 1 1 5447 1 . ALA 2 2 5447 1 . ALA 3 3 5447 1 . VAL 4 4 5447 1 . SER 5 5 5447 1 . VAL 6 6 5447 1 . ASP 7 7 5447 1 . CYS 8 8 5447 1 . SER 9 9 5447 1 . GLU 10 10 5447 1 . PHE 11 11 5447 1 . PRO 12 12 5447 1 . ASP 13 13 5447 1 . PRO 14 14 5447 1 . ALA 15 15 5447 1 . CYS 16 16 5447 1 . THR 17 17 5447 1 . LEU 18 18 5447 1 . GLU 19 19 5447 1 . TYR 20 20 5447 1 . ARG 21 21 5447 1 . PRO 22 22 5447 1 . LEU 23 23 5447 1 . CYS 24 24 5447 1 . GLY 25 25 5447 1 . SER 26 26 5447 1 . ASP 27 27 5447 1 . ASN 28 28 5447 1 . LYS 29 29 5447 1 . THR 30 30 5447 1 . TYR 31 31 5447 1 . GLY 32 32 5447 1 . ASN 33 33 5447 1 . LYS 34 34 5447 1 . CYS 35 35 5447 1 . ASN 36 36 5447 1 . PHE 37 37 5447 1 . CYS 38 38 5447 1 . ASN 39 39 5447 1 . ALA 40 40 5447 1 . VAL 41 41 5447 1 . VAL 42 42 5447 1 . GLU 43 43 5447 1 . SER 44 44 5447 1 . ASN 45 45 5447 1 . GLY 46 46 5447 1 . THR 47 47 5447 1 . LEU 48 48 5447 1 . THR 49 49 5447 1 . LEU 50 50 5447 1 . SER 51 51 5447 1 . HIS 52 52 5447 1 . PHE 53 53 5447 1 . GLY 54 54 5447 1 . LYS 55 55 5447 1 . CYS 56 56 5447 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 5447 _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 $OMTKY3 . 9103 organism . 'Meleagris gallopavo' Turkey . . Eukaryota Metazoa Meleagris gallopavo . . . . . . . . . . . . . 5447 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 5447 _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 $OMTKY3 . 'recombinant technology' . . . . . . . . . . . . . . . . 5447 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5447 _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 'P8-Phe,P6-Asp Turkey Ovomucoid Third Domain' . . . 1 $OMTKY3 . . 2 . . mM . . . . 5447 1 2 KCl . . . . . . . 100 . . mM . . . . 5447 1 3 DSS . . . . . . . 0.4 . . mM . . . . 5447 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 5447 _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 5447 1 pH . 0.02 n/a 5447 1 temperature 298 1 K 5447 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 5447 _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 5447 _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 . . . 5447 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 5447 _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 . . . . . . . . . . . . . . . . 5447 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 5447 _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 . . . . . 5447 1 stop_ save_ ####################### # pH titration data # ####################### save_pKa_OMTKY3_wt _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pKa_OMTKY3_wt _PH_titration_list.Entry_ID 5447 _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 . 5447 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 . . . . . . . . . . . . . . . . . . . . . . . . . . 0.84 0.03 2.29 . 2.61 . . . 4.33 0.03 5447 1 2 . . . . . . . . . . . . . . . . . . . . . . . . . . 1.15 0.04 8.07 . 7.68 . . . 3.52 0.03 5447 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 5447 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pKa_OMTKY3_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 . . . 2.286 0.02 5447 1 2 . . . 2.301 0.02 5447 1 3 . . . 2.302 0.02 5447 1 4 . . . 2.323 0.02 5447 1 5 . . . 2.331 0.02 5447 1 6 . . . 2.366 0.02 5447 1 7 . . . 2.423 0.02 5447 1 8 . . . 2.480 0.02 5447 1 9 . . . 2.522 0.02 5447 1 10 . . . 2.557 0.02 5447 1 11 . . . 2.579 0.02 5447 1 12 . . . 2.595 0.02 5447 1 13 . . . 2.603 0.02 5447 1 14 . . . 2.599 0.02 5447 1 15 . . . 2.609 0.02 5447 1 16 . . . 8.068 0.02 5447 1 17 . . . 8.069 0.02 5447 1 18 . . . 8.068 0.02 5447 1 19 . . . 8.065 0.02 5447 1 20 . . . 8.033 0.02 5447 1 21 . . . 8.065 0.02 5447 1 22 . . . 8.047 0.02 5447 1 23 . . . 8.003 0.02 5447 1 24 . . . 7.936 0.02 5447 1 25 . . . 7.845 0.02 5447 1 26 . . . 7.775 0.02 5447 1 27 . . . 7.718 0.02 5447 1 28 . . . 7.694 0.02 5447 1 29 . . . 7.681 0.02 5447 1 30 . . . 7.677 0.02 5447 1 stop_ save_