data_4864 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4864 _Entry.Title ; NMR Chemical shift mapping of the binding site of a protein proteinase inhibitor: changes in the 1H, 13C and 15N NMR chemical shifts of turkey ovomucoid third domain upon binding to bovine chymotrypsin Aa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-10-17 _Entry.Accession_date 2000-10-17 _Entry.Last_release_date 2000-10-17 _Entry.Original_release_date 2000-10-17 _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 . . . . 4864 2 John Markley . L . . 4864 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4864 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 4864 '15N chemical shifts' 46 4864 '1H chemical shifts' 46 4864 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 2 . . 2000-12-01 . original author 'original release' 4864 1 . . 2001-06-01 . update author 'update of publication' 4864 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4865 'complex form' 4864 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4864 _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 ; NMR Chemical shift mapping of the binding site of a protein proteinase inhibitor: changes in the 1H, 13C and 15N NMR chemical shifts of turkey ovomucoid third domain upon binding to bovine chymotrypsin Aa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Recognit.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue . _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 166 _Citation.Page_last 171 _Citation.Year 2001 _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 . . . . 4864 1 2 John Markley . L . . 4864 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OMTKY3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OMTKY3 _Assembly.Entry_ID 4864 _Assembly.ID 1 _Assembly.Name 'Turkey Ovomucoid Third Domain' _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 4864 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 OMTKY3 1 $OMTKY3 . . . native . . . . . 4864 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 . . . . . . . . . . . . 4864 1 2 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 35 35 SG . . . . . . . . . . . . 4864 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 56 56 SG . . . . . . . . . . . . 4864 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID OMTKY3 abbreviation 4864 1 'Turkey Ovomucoid Third Domain' system 4864 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OMTKY3 _Entity.Sf_category entity _Entity.Sf_framecode OMTKY3 _Entity.Entry_ID 4864 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Ovomucoid Third Domain from Turkey' _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 ; LAAVSVDCSEYPKPACTLEY 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 . _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 OMTKY3 abbreviation 4864 1 'Ovomucoid Third Domain from Turkey' common 4864 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 . 4864 1 2 . ALA . 4864 1 3 . ALA . 4864 1 4 . VAL . 4864 1 5 . SER . 4864 1 6 . VAL . 4864 1 7 . ASP . 4864 1 8 . CYS . 4864 1 9 . SER . 4864 1 10 . GLU . 4864 1 11 . TYR . 4864 1 12 . PRO . 4864 1 13 . LYS . 4864 1 14 . PRO . 4864 1 15 . ALA . 4864 1 16 . CYS . 4864 1 17 . THR . 4864 1 18 . LEU . 4864 1 19 . GLU . 4864 1 20 . TYR . 4864 1 21 . ARG . 4864 1 22 . PRO . 4864 1 23 . LEU . 4864 1 24 . CYS . 4864 1 25 . GLY . 4864 1 26 . SER . 4864 1 27 . ASP . 4864 1 28 . ASN . 4864 1 29 . LYS . 4864 1 30 . THR . 4864 1 31 . TYR . 4864 1 32 . GLY . 4864 1 33 . ASN . 4864 1 34 . LYS . 4864 1 35 . CYS . 4864 1 36 . ASN . 4864 1 37 . PHE . 4864 1 38 . CYS . 4864 1 39 . ASN . 4864 1 40 . ALA . 4864 1 41 . VAL . 4864 1 42 . VAL . 4864 1 43 . GLU . 4864 1 44 . SER . 4864 1 45 . ASN . 4864 1 46 . GLY . 4864 1 47 . THR . 4864 1 48 . LEU . 4864 1 49 . THR . 4864 1 50 . LEU . 4864 1 51 . SER . 4864 1 52 . HIS . 4864 1 53 . PHE . 4864 1 54 . GLY . 4864 1 55 . LYS . 4864 1 56 . CYS . 4864 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 4864 1 . ALA 2 2 4864 1 . ALA 3 3 4864 1 . VAL 4 4 4864 1 . SER 5 5 4864 1 . VAL 6 6 4864 1 . ASP 7 7 4864 1 . CYS 8 8 4864 1 . SER 9 9 4864 1 . GLU 10 10 4864 1 . TYR 11 11 4864 1 . PRO 12 12 4864 1 . LYS 13 13 4864 1 . PRO 14 14 4864 1 . ALA 15 15 4864 1 . CYS 16 16 4864 1 . THR 17 17 4864 1 . LEU 18 18 4864 1 . GLU 19 19 4864 1 . TYR 20 20 4864 1 . ARG 21 21 4864 1 . PRO 22 22 4864 1 . LEU 23 23 4864 1 . CYS 24 24 4864 1 . GLY 25 25 4864 1 . SER 26 26 4864 1 . ASP 27 27 4864 1 . ASN 28 28 4864 1 . LYS 29 29 4864 1 . THR 30 30 4864 1 . TYR 31 31 4864 1 . GLY 32 32 4864 1 . ASN 33 33 4864 1 . LYS 34 34 4864 1 . CYS 35 35 4864 1 . ASN 36 36 4864 1 . PHE 37 37 4864 1 . CYS 38 38 4864 1 . ASN 39 39 4864 1 . ALA 40 40 4864 1 . VAL 41 41 4864 1 . VAL 42 42 4864 1 . GLU 43 43 4864 1 . SER 44 44 4864 1 . ASN 45 45 4864 1 . GLY 46 46 4864 1 . THR 47 47 4864 1 . LEU 48 48 4864 1 . THR 49 49 4864 1 . LEU 50 50 4864 1 . SER 51 51 4864 1 . HIS 52 52 4864 1 . PHE 53 53 4864 1 . GLY 54 54 4864 1 . LYS 55 55 4864 1 . CYS 56 56 4864 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 4864 _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 . . 'Meleagris Gallopavo' Turkey . . Eukaryota Metazoa Meleagris Gallopavo . . . . . . . . . . . . . 4864 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 4864 _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' . . . . . . . . . . . . . . . . 4864 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 4864 _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 'Ovomucoid Third Domain from Turkey' '[U-13C; U-15N]' . . 1 $OMTKY3 . . 2 . . mM . . . . 4864 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 4864 _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 7.3 0.2 n/a 4864 1 temperature 298 1 K 4864 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4864 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4864 _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 NMR_spectrometer Bruker DMX . 600 . . . 4864 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 4864 _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 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4864 1 2 HN(CO)CA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4864 1 3 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4864 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4864 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . 4864 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 4864 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . 4864 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_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_OMTKY3_pH7.3 _Assigned_chem_shift_list.Entry_ID 4864 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 HNCA 1 $Sample_1 . 4864 1 2 HN(CO)CA 1 $Sample_1 . 4864 1 3 HNCO 1 $Sample_1 . 4864 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 7 7 ASP C C 13 177.03 . . 1 . . . . . . . . . 4864 1 2 . 1 1 8 8 CYS C C 13 176.91 . . 1 . . . . . . . . . 4864 1 3 . 1 1 8 8 CYS CA C 13 51.72 . . 1 . . . . . . . . . 4864 1 4 . 1 1 8 8 CYS H H 1 8.94 . . 1 . . . . . . . . . 4864 1 5 . 1 1 8 8 CYS N N 15 126.83 . . 1 . . . . . . . . . 4864 1 6 . 1 1 9 9 SER C C 13 175.74 . . 1 . . . . . . . . . 4864 1 7 . 1 1 9 9 SER CA C 13 62.44 . . 1 . . . . . . . . . 4864 1 8 . 1 1 9 9 SER H H 1 8.80 . . 1 . . . . . . . . . 4864 1 9 . 1 1 9 9 SER N N 15 120.46 . . 1 . . . . . . . . . 4864 1 10 . 1 1 10 10 GLU C C 13 174.17 . . 1 . . . . . . . . . 4864 1 11 . 1 1 10 10 GLU CA C 13 56.73 . . 1 . . . . . . . . . 4864 1 12 . 1 1 10 10 GLU H H 1 8.85 . . 1 . . . . . . . . . 4864 1 13 . 1 1 10 10 GLU N N 15 120.55 . . 1 . . . . . . . . . 4864 1 14 . 1 1 11 11 TYR C C 13 173.32 . . 1 . . . . . . . . . 4864 1 15 . 1 1 11 11 TYR CA C 13 58.05 . . 1 . . . . . . . . . 4864 1 16 . 1 1 11 11 TYR H H 1 7.55 . . 1 . . . . . . . . . 4864 1 17 . 1 1 11 11 TYR N N 15 119.90 . . 1 . . . . . . . . . 4864 1 18 . 1 1 12 12 PRO C C 13 175.91 . . 1 . . . . . . . . . 4864 1 19 . 1 1 12 12 PRO CA C 13 62.16 . . 1 . . . . . . . . . 4864 1 20 . 1 1 13 13 LYS CA C 13 53.56 . . 1 . . . . . . . . . 4864 1 21 . 1 1 13 13 LYS H H 1 9.35 . . 1 . . . . . . . . . 4864 1 22 . 1 1 13 13 LYS N N 15 121.94 . . 1 . . . . . . . . . 4864 1 23 . 1 1 14 14 PRO C C 13 175.73 . . 1 . . . . . . . . . 4864 1 24 . 1 1 14 14 PRO CA C 13 64.07 . . 1 . . . . . . . . . 4864 1 25 . 1 1 15 15 ALA C C 13 175.99 . . 1 . . . . . . . . . 4864 1 26 . 1 1 15 15 ALA CA C 13 51.24 . . 1 . . . . . . . . . 4864 1 27 . 1 1 15 15 ALA H H 1 7.49 . . 1 . . . . . . . . . 4864 1 28 . 1 1 15 15 ALA N N 15 119.52 . . 1 . . . . . . . . . 4864 1 29 . 1 1 16 16 CYS C C 13 175.75 . . 1 . . . . . . . . . 4864 1 30 . 1 1 16 16 CYS H H 1 8.61 . . 1 . . . . . . . . . 4864 1 31 . 1 1 16 16 CYS N N 15 119.22 . . 1 . . . . . . . . . 4864 1 32 . 1 1 17 17 THR C C 13 174.79 . . 1 . . . . . . . . . 4864 1 33 . 1 1 17 17 THR CA C 13 61.52 . . 1 . . . . . . . . . 4864 1 34 . 1 1 17 17 THR H H 1 8.19 . . 1 . . . . . . . . . 4864 1 35 . 1 1 17 17 THR N N 15 113.89 . . 1 . . . . . . . . . 4864 1 36 . 1 1 18 18 LEU C C 13 177.32 . . 1 . . . . . . . . . 4864 1 37 . 1 1 18 18 LEU CA C 13 54.97 . . 1 . . . . . . . . . 4864 1 38 . 1 1 18 18 LEU H H 1 8.43 . . 1 . . . . . . . . . 4864 1 39 . 1 1 18 18 LEU N N 15 120.45 . . 1 . . . . . . . . . 4864 1 40 . 1 1 19 19 GLU C C 13 175.47 . . 1 . . . . . . . . . 4864 1 41 . 1 1 19 19 GLU CA C 13 57.42 . . 1 . . . . . . . . . 4864 1 42 . 1 1 19 19 GLU H H 1 8.30 . . 1 . . . . . . . . . 4864 1 43 . 1 1 19 19 GLU N N 15 123.31 . . 1 . . . . . . . . . 4864 1 44 . 1 1 20 20 TYR C C 13 174.94 . . 1 . . . . . . . . . 4864 1 45 . 1 1 20 20 TYR CA C 13 57.31 . . 1 . . . . . . . . . 4864 1 46 . 1 1 20 20 TYR H H 1 8.94 . . 1 . . . . . . . . . 4864 1 47 . 1 1 20 20 TYR N N 15 128.28 . . 1 . . . . . . . . . 4864 1 48 . 1 1 21 21 ARG C C 13 172.03 . . 1 . . . . . . . . . 4864 1 49 . 1 1 21 21 ARG CA C 13 53.59 . . 1 . . . . . . . . . 4864 1 50 . 1 1 21 21 ARG H H 1 8.91 . . 1 . . . . . . . . . 4864 1 51 . 1 1 21 21 ARG N N 15 130.89 . . 1 . . . . . . . . . 4864 1 52 . 1 1 22 22 PRO C C 13 176.64 . . 1 . . . . . . . . . 4864 1 53 . 1 1 22 22 PRO CA C 13 63.09 . . 1 . . . . . . . . . 4864 1 54 . 1 1 23 23 LEU C C 13 173.91 . . 1 . . . . . . . . . 4864 1 55 . 1 1 23 23 LEU CA C 13 55.12 . . 1 . . . . . . . . . 4864 1 56 . 1 1 23 23 LEU H H 1 8.50 . . 1 . . . . . . . . . 4864 1 57 . 1 1 23 23 LEU N N 15 120.59 . . 1 . . . . . . . . . 4864 1 58 . 1 1 24 24 CYS C C 13 175.70 . . 1 . . . . . . . . . 4864 1 59 . 1 1 24 24 CYS CA C 13 54.55 . . 1 . . . . . . . . . 4864 1 60 . 1 1 24 24 CYS H H 1 8.30 . . 1 . . . . . . . . . 4864 1 61 . 1 1 24 24 CYS N N 15 121.68 . . 1 . . . . . . . . . 4864 1 62 . 1 1 25 25 GLY C C 13 174.97 . . 1 . . . . . . . . . 4864 1 63 . 1 1 25 25 GLY CA C 13 45.43 . . 1 . . . . . . . . . 4864 1 64 . 1 1 25 25 GLY H H 1 9.40 . . 1 . . . . . . . . . 4864 1 65 . 1 1 25 25 GLY N N 15 116.66 . . 1 . . . . . . . . . 4864 1 66 . 1 1 26 26 SER C C 13 173.92 . . 1 . . . . . . . . . 4864 1 67 . 1 1 26 26 SER CA C 13 60.93 . . 1 . . . . . . . . . 4864 1 68 . 1 1 26 26 SER H H 1 9.39 . . 1 . . . . . . . . . 4864 1 69 . 1 1 26 26 SER N N 15 119.02 . . 1 . . . . . . . . . 4864 1 70 . 1 1 27 27 ASP C C 13 176.31 . . 1 . . . . . . . . . 4864 1 71 . 1 1 27 27 ASP CA C 13 53.22 . . 1 . . . . . . . . . 4864 1 72 . 1 1 27 27 ASP H H 1 8.49 . . 1 . . . . . . . . . 4864 1 73 . 1 1 27 27 ASP N N 15 122.43 . . 1 . . . . . . . . . 4864 1 74 . 1 1 28 28 ASN C C 13 173.98 . . 1 . . . . . . . . . 4864 1 75 . 1 1 28 28 ASN CA C 13 55.07 . . 1 . . . . . . . . . 4864 1 76 . 1 1 28 28 ASN H H 1 8.68 . . 1 . . . . . . . . . 4864 1 77 . 1 1 28 28 ASN N N 15 116.83 . . 1 . . . . . . . . . 4864 1 78 . 1 1 29 29 LYS C C 13 174.78 . . 1 . . . . . . . . . 4864 1 79 . 1 1 29 29 LYS CA C 13 55.07 . . 1 . . . . . . . . . 4864 1 80 . 1 1 29 29 LYS H H 1 7.89 . . 1 . . . . . . . . . 4864 1 81 . 1 1 29 29 LYS N N 15 120.17 . . 1 . . . . . . . . . 4864 1 82 . 1 1 30 30 THR C C 13 174.91 . . 1 . . . . . . . . . 4864 1 83 . 1 1 30 30 THR CA C 13 62.73 . . 1 . . . . . . . . . 4864 1 84 . 1 1 30 30 THR H H 1 8.24 . . 1 . . . . . . . . . 4864 1 85 . 1 1 30 30 THR N N 15 121.73 . . 1 . . . . . . . . . 4864 1 86 . 1 1 31 31 TYR C C 13 177.05 . . 1 . . . . . . . . . 4864 1 87 . 1 1 31 31 TYR CA C 13 58.13 . . 1 . . . . . . . . . 4864 1 88 . 1 1 31 31 TYR H H 1 9.79 . . 1 . . . . . . . . . 4864 1 89 . 1 1 31 31 TYR N N 15 131.00 . . 1 . . . . . . . . . 4864 1 90 . 1 1 32 32 GLY C C 13 172.00 . . 1 . . . . . . . . . 4864 1 91 . 1 1 32 32 GLY CA C 13 48.07 . . 1 . . . . . . . . . 4864 1 92 . 1 1 32 32 GLY H H 1 9.18 . . 1 . . . . . . . . . 4864 1 93 . 1 1 32 32 GLY N N 15 110.59 . . 1 . . . . . . . . . 4864 1 94 . 1 1 33 33 ASN C C 13 176.08 . . 1 . . . . . . . . . 4864 1 95 . 1 1 33 33 ASN CA C 13 52.03 . . 1 . . . . . . . . . 4864 1 96 . 1 1 33 33 ASN H H 1 7.48 . . 1 . . . . . . . . . 4864 1 97 . 1 1 33 33 ASN N N 15 107.87 . . 1 . . . . . . . . . 4864 1 98 . 1 1 34 34 LYS C C 13 175.99 . . 1 . . . . . . . . . 4864 1 99 . 1 1 34 34 LYS CA C 13 60.08 . . 1 . . . . . . . . . 4864 1 100 . 1 1 34 34 LYS H H 1 8.94 . . 1 . . . . . . . . . 4864 1 101 . 1 1 34 34 LYS N N 15 120.46 . . 1 . . . . . . . . . 4864 1 102 . 1 1 35 35 CYS C C 13 175.78 . . 1 . . . . . . . . . 4864 1 103 . 1 1 35 35 CYS CA C 13 58.68 . . 1 . . . . . . . . . 4864 1 104 . 1 1 35 35 CYS H H 1 8.30 . . 1 . . . . . . . . . 4864 1 105 . 1 1 35 35 CYS N N 15 122.35 . . 1 . . . . . . . . . 4864 1 106 . 1 1 36 36 ASN C C 13 178.51 . . 1 . . . . . . . . . 4864 1 107 . 1 1 36 36 ASN CA C 13 56.80 . . 1 . . . . . . . . . 4864 1 108 . 1 1 36 36 ASN H H 1 8.36 . . 1 . . . . . . . . . 4864 1 109 . 1 1 36 36 ASN N N 15 119.49 . . 1 . . . . . . . . . 4864 1 110 . 1 1 37 37 PHE C C 13 175.71 . . 1 . . . . . . . . . 4864 1 111 . 1 1 37 37 PHE CA C 13 61.25 . . 1 . . . . . . . . . 4864 1 112 . 1 1 37 37 PHE H H 1 8.39 . . 1 . . . . . . . . . 4864 1 113 . 1 1 37 37 PHE N N 15 120.59 . . 1 . . . . . . . . . 4864 1 114 . 1 1 38 38 CYS C C 13 177.66 . . 1 . . . . . . . . . 4864 1 115 . 1 1 38 38 CYS CA C 13 55.64 . . 1 . . . . . . . . . 4864 1 116 . 1 1 38 38 CYS H H 1 9.21 . . 1 . . . . . . . . . 4864 1 117 . 1 1 38 38 CYS N N 15 118.20 . . 1 . . . . . . . . . 4864 1 118 . 1 1 39 39 ASN C C 13 177.91 . . 1 . . . . . . . . . 4864 1 119 . 1 1 39 39 ASN CA C 13 55.86 . . 1 . . . . . . . . . 4864 1 120 . 1 1 39 39 ASN H H 1 8.20 . . 1 . . . . . . . . . 4864 1 121 . 1 1 39 39 ASN N N 15 120.62 . . 1 . . . . . . . . . 4864 1 122 . 1 1 40 40 ALA C C 13 181.06 . . 1 . . . . . . . . . 4864 1 123 . 1 1 40 40 ALA CA C 13 54.86 . . 1 . . . . . . . . . 4864 1 124 . 1 1 40 40 ALA H H 1 7.31 . . 1 . . . . . . . . . 4864 1 125 . 1 1 40 40 ALA N N 15 124.96 . . 1 . . . . . . . . . 4864 1 126 . 1 1 41 41 VAL C C 13 181.32 . . 1 . . . . . . . . . 4864 1 127 . 1 1 41 41 VAL CA C 13 66.79 . . 1 . . . . . . . . . 4864 1 128 . 1 1 41 41 VAL H H 1 8.58 . . 1 . . . . . . . . . 4864 1 129 . 1 1 41 41 VAL N N 15 124.76 . . 1 . . . . . . . . . 4864 1 130 . 1 1 42 42 VAL C C 13 179.44 . . 1 . . . . . . . . . 4864 1 131 . 1 1 42 42 VAL CA C 13 66.21 . . 1 . . . . . . . . . 4864 1 132 . 1 1 42 42 VAL H H 1 8.05 . . 1 . . . . . . . . . 4864 1 133 . 1 1 42 42 VAL N N 15 121.12 . . 1 . . . . . . . . . 4864 1 134 . 1 1 43 43 GLU C C 13 177.12 . . 1 . . . . . . . . . 4864 1 135 . 1 1 43 43 GLU CA C 13 58.49 . . 1 . . . . . . . . . 4864 1 136 . 1 1 43 43 GLU H H 1 7.77 . . 1 . . . . . . . . . 4864 1 137 . 1 1 43 43 GLU N N 15 122.11 . . 1 . . . . . . . . . 4864 1 138 . 1 1 44 44 SER C C 13 175.62 . . 1 . . . . . . . . . 4864 1 139 . 1 1 44 44 SER CA C 13 59.14 . . 1 . . . . . . . . . 4864 1 140 . 1 1 44 44 SER H H 1 7.88 . . 1 . . . . . . . . . 4864 1 141 . 1 1 44 44 SER N N 15 114.34 . . 1 . . . . . . . . . 4864 1 142 . 1 1 45 45 ASN C C 13 175.61 . . 1 . . . . . . . . . 4864 1 143 . 1 1 45 45 ASN CA C 13 54.39 . . 1 . . . . . . . . . 4864 1 144 . 1 1 45 45 ASN H H 1 8.49 . . 1 . . . . . . . . . 4864 1 145 . 1 1 45 45 ASN N N 15 121.74 . . 1 . . . . . . . . . 4864 1 146 . 1 1 46 46 GLY C C 13 175.04 . . 1 . . . . . . . . . 4864 1 147 . 1 1 46 46 GLY CA C 13 45.84 . . 1 . . . . . . . . . 4864 1 148 . 1 1 46 46 GLY H H 1 8.12 . . 1 . . . . . . . . . 4864 1 149 . 1 1 46 46 GLY N N 15 104.39 . . 1 . . . . . . . . . 4864 1 150 . 1 1 47 47 THR C C 13 174.71 . . 1 . . . . . . . . . 4864 1 151 . 1 1 47 47 THR CA C 13 63.25 . . 1 . . . . . . . . . 4864 1 152 . 1 1 47 47 THR H H 1 7.64 . . 1 . . . . . . . . . 4864 1 153 . 1 1 47 47 THR N N 15 111.99 . . 1 . . . . . . . . . 4864 1 154 . 1 1 48 48 LEU C C 13 174.61 . . 1 . . . . . . . . . 4864 1 155 . 1 1 48 48 LEU CA C 13 55.48 . . 1 . . . . . . . . . 4864 1 156 . 1 1 48 48 LEU H H 1 7.69 . . 1 . . . . . . . . . 4864 1 157 . 1 1 48 48 LEU N N 15 126.00 . . 1 . . . . . . . . . 4864 1 158 . 1 1 49 49 THR C C 13 173.29 . . 1 . . . . . . . . . 4864 1 159 . 1 1 49 49 THR CA C 13 59.40 . . 1 . . . . . . . . . 4864 1 160 . 1 1 49 49 THR H H 1 8.54 . . 1 . . . . . . . . . 4864 1 161 . 1 1 49 49 THR N N 15 117.04 . . 1 . . . . . . . . . 4864 1 162 . 1 1 50 50 LEU C C 13 176.63 . . 1 . . . . . . . . . 4864 1 163 . 1 1 50 50 LEU CA C 13 54.78 . . 1 . . . . . . . . . 4864 1 164 . 1 1 50 50 LEU H H 1 8.78 . . 1 . . . . . . . . . 4864 1 165 . 1 1 50 50 LEU N N 15 123.32 . . 1 . . . . . . . . . 4864 1 166 . 1 1 51 51 SER C C 13 174.96 . . 1 . . . . . . . . . 4864 1 167 . 1 1 51 51 SER CA C 13 60.44 . . 1 . . . . . . . . . 4864 1 168 . 1 1 51 51 SER H H 1 8.94 . . 1 . . . . . . . . . 4864 1 169 . 1 1 51 51 SER N N 15 123.63 . . 1 . . . . . . . . . 4864 1 170 . 1 1 52 52 HIS C C 13 173.21 . . 1 . . . . . . . . . 4864 1 171 . 1 1 52 52 HIS CA C 13 55.26 . . 1 . . . . . . . . . 4864 1 172 . 1 1 52 52 HIS H H 1 7.27 . . 1 . . . . . . . . . 4864 1 173 . 1 1 52 52 HIS N N 15 110.12 . . 1 . . . . . . . . . 4864 1 174 . 1 1 53 53 PHE C C 13 177.09 . . 1 . . . . . . . . . 4864 1 175 . 1 1 53 53 PHE CA C 13 59.99 . . 1 . . . . . . . . . 4864 1 176 . 1 1 53 53 PHE H H 1 8.92 . . 1 . . . . . . . . . 4864 1 177 . 1 1 53 53 PHE N N 15 120.44 . . 1 . . . . . . . . . 4864 1 178 . 1 1 54 54 GLY C C 13 170.71 . . 1 . . . . . . . . . 4864 1 179 . 1 1 54 54 GLY CA C 13 43.99 . . 1 . . . . . . . . . 4864 1 180 . 1 1 54 54 GLY H H 1 8.22 . . 1 . . . . . . . . . 4864 1 181 . 1 1 54 54 GLY N N 15 114.50 . . 1 . . . . . . . . . 4864 1 182 . 1 1 55 55 LYS C C 13 177.99 . . 1 . . . . . . . . . 4864 1 183 . 1 1 55 55 LYS CA C 13 56.03 . . 1 . . . . . . . . . 4864 1 184 . 1 1 55 55 LYS H H 1 7.92 . . 1 . . . . . . . . . 4864 1 185 . 1 1 55 55 LYS N N 15 114.36 . . 1 . . . . . . . . . 4864 1 186 . 1 1 56 56 CYS C C 13 180.71 . . 1 . . . . . . . . . 4864 1 187 . 1 1 56 56 CYS H H 1 8.27 . . 1 . . . . . . . . . 4864 1 188 . 1 1 56 56 CYS N N 15 126.074 . . 1 . . . . . . . . . 4864 1 stop_ save_