data_30562 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30562 _Entry.Title ; Solution structure of SFTI-KLK5 inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-01-16 _Entry.Accession_date 2019-01-16 _Entry.Last_release_date 2019-02-27 _Entry.Original_release_date 2019-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30562 stop_ 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 A. White A. M. . . 30562 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30562 'Protease Inhibitor' . 30562 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30562 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 36 30562 '15N chemical shifts' 14 30562 '1H chemical shifts' 88 30562 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 . . 2019-07-08 2019-01-16 update BMRB 'update entry citation' 30562 1 . . 2019-03-28 2019-01-16 original author 'original release' 30562 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6NOX . 30562 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30562 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/acs.jmedchem.9b00211 _Citation.PubMed_ID 30888159 _Citation.Full_citation . _Citation.Title ; Amino Acid Scanning at P5' within the Bowman-Birk Inhibitory Loop Reveals Specificity Trends for Diverse Serine Proteases. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of medicinal chemistry' _Citation.Journal_volume 62 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4804 _Citation.Journal_CSD 0353 _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 3696 _Citation.Page_last 3706 _Citation.Year 2019 _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 C. Li C. Y. . . 30562 1 2 S. 'de Veer' S. J. . . 30562 1 3 A. White A. M. . . 30562 1 4 X. Chen X. . . . 30562 1 5 J. Harris J. M. . . 30562 1 6 J. Swedberg J. E. . . 30562 1 7 D. Craik D. J. . . 30562 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30562 _Assembly.ID 1 _Assembly.Name 'SFTI-KLK5 Peptide' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1 1 $entity_1 A A yes . . . . . . 30562 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30562 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFCHRSYPPECWPN ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1694.889 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . GLY . 30562 1 2 . PHE . 30562 1 3 . CYS . 30562 1 4 . HIS . 30562 1 5 . ARG . 30562 1 6 . SER . 30562 1 7 . TYR . 30562 1 8 . PRO . 30562 1 9 . PRO . 30562 1 10 . GLU . 30562 1 11 . CYS . 30562 1 12 . TRP . 30562 1 13 . PRO . 30562 1 14 . ASN . 30562 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 . GLY 1 1 30562 1 . PHE 2 2 30562 1 . CYS 3 3 30562 1 . HIS 4 4 30562 1 . ARG 5 5 30562 1 . SER 6 6 30562 1 . TYR 7 7 30562 1 . PRO 8 8 30562 1 . PRO 9 9 30562 1 . GLU 10 10 30562 1 . CYS 11 11 30562 1 . TRP 12 12 30562 1 . PRO 13 13 30562 1 . ASN 14 14 30562 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 30562 _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 $entity_1 . 4232 organism . 'Helianthus annuus' 'common sunflower' . . Eukaryota Viridiplantae Helianthus annuus . . . . . . . . . . . . . 30562 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 30562 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30562 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30562 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM SFTI-KLK5, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 SFTI-KLK5 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM 0.2 . . . 30562 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30562 _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 3.5 . pH 30562 1 pressure 1 . atm 30562 1 temperature 298 . K 30562 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30562 _Sample_condition_list.ID 2 _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 3.5 . pH 30562 2 pressure 1 . atm 30562 2 temperature 298 . K 30562 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30562 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30562 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30562 1 'peak picking' 30562 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30562 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30562 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30562 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30562 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30562 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30562 3 'structure calculation' 30562 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30562 _Software.ID 4 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30562 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30562 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30562 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30562 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30562 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30562 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30562 _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_1 Bruker AvanceIII . 600 . . . 30562 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 30562 _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 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 1 5 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30562 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 30562 _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 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . 30562 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30562 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_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 '2D 1H-1H NOESY' . . . 30562 1 2 '2D 1H-1H TOCSY' . . . 30562 1 3 '2D 1H-15N HSQC' . . . 30562 1 4 '2D 1H-13C HSQC' . . . 30562 1 5 '2D 1H-1H COSY' . . . 30562 1 6 '2D 1H-13C HSQC' . . . 30562 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 1 1 GLY H H 1 8.378 0.003 . . . . . . A 1 GLY H1 . 30562 1 2 . 1 1 1 1 GLY HA2 H 1 4.212 0.008 . . . . . . A 1 GLY HA2 . 30562 1 3 . 1 1 1 1 GLY HA3 H 1 3.833 0.011 . . . . . . A 1 GLY HA3 . 30562 1 4 . 1 1 1 1 GLY CA C 13 42.343 0.015 . . . . . . A 1 GLY CA . 30562 1 5 . 1 1 1 1 GLY N N 15 108.126 0.000 . . . . . . A 1 GLY N . 30562 1 6 . 1 1 2 2 PHE H H 1 7.979 0.003 . . . . . . A 2 PHE H . 30562 1 7 . 1 1 2 2 PHE HA H 1 4.642 0.003 . . . . . . A 2 PHE HA . 30562 1 8 . 1 1 2 2 PHE HB2 H 1 3.145 0.012 . . . . . . A 2 PHE HB2 . 30562 1 9 . 1 1 2 2 PHE HB3 H 1 3.145 0.012 . . . . . . A 2 PHE HB3 . 30562 1 10 . 1 1 2 2 PHE HD1 H 1 7.100 0.004 . . . . . . A 2 PHE HD1 . 30562 1 11 . 1 1 2 2 PHE HD2 H 1 7.100 0.004 . . . . . . A 2 PHE HD2 . 30562 1 12 . 1 1 2 2 PHE HE1 H 1 6.959 0.003 . . . . . . A 2 PHE HE1 . 30562 1 13 . 1 1 2 2 PHE HE2 H 1 6.959 0.003 . . . . . . A 2 PHE HE2 . 30562 1 14 . 1 1 2 2 PHE HZ H 1 7.208 0.000 . . . . . . A 2 PHE HZ . 30562 1 15 . 1 1 2 2 PHE CA C 13 55.386 0.000 . . . . . . A 2 PHE CA . 30562 1 16 . 1 1 2 2 PHE CB C 13 36.986 0.000 . . . . . . A 2 PHE CB . 30562 1 17 . 1 1 2 2 PHE N N 15 121.450 0.000 . . . . . . A 2 PHE N . 30562 1 18 . 1 1 3 3 CYS H H 1 8.143 0.003 . . . . . . A 3 CYS H . 30562 1 19 . 1 1 3 3 CYS HA H 1 5.226 0.019 . . . . . . A 3 CYS HA . 30562 1 20 . 1 1 3 3 CYS HB2 H 1 2.820 0.004 . . . . . . A 3 CYS HB2 . 30562 1 21 . 1 1 3 3 CYS HB3 H 1 2.897 0.003 . . . . . . A 3 CYS HB3 . 30562 1 22 . 1 1 3 3 CYS CA C 13 53.226 0.000 . . . . . . A 3 CYS CA . 30562 1 23 . 1 1 3 3 CYS CB C 13 44.043 0.000 . . . . . . A 3 CYS CB . 30562 1 24 . 1 1 3 3 CYS N N 15 122.328 0.000 . . . . . . A 3 CYS N . 30562 1 25 . 1 1 4 4 HIS H H 1 8.840 0.001 . . . . . . A 4 HIS H . 30562 1 26 . 1 1 4 4 HIS HA H 1 4.685 0.005 . . . . . . A 4 HIS HA . 30562 1 27 . 1 1 4 4 HIS HB2 H 1 3.337 0.005 . . . . . . A 4 HIS HB2 . 30562 1 28 . 1 1 4 4 HIS HB3 H 1 3.337 0.005 . . . . . . A 4 HIS HB3 . 30562 1 29 . 1 1 4 4 HIS CA C 13 52.118 0.000 . . . . . . A 4 HIS CA . 30562 1 30 . 1 1 4 4 HIS CB C 13 27.118 0.000 . . . . . . A 4 HIS CB . 30562 1 31 . 1 1 4 4 HIS N N 15 120.664 0.000 . . . . . . A 4 HIS N . 30562 1 32 . 1 1 5 5 ARG H H 1 8.574 0.001 . . . . . . A 5 ARG H . 30562 1 33 . 1 1 5 5 ARG HA H 1 4.301 0.011 . . . . . . A 5 ARG HA . 30562 1 34 . 1 1 5 5 ARG HB2 H 1 1.711 0.006 . . . . . . A 5 ARG HB2 . 30562 1 35 . 1 1 5 5 ARG HB3 H 1 1.897 0.003 . . . . . . A 5 ARG HB3 . 30562 1 36 . 1 1 5 5 ARG HG2 H 1 1.544 0.005 . . . . . . A 5 ARG HG2 . 30562 1 37 . 1 1 5 5 ARG HG3 H 1 1.647 0.006 . . . . . . A 5 ARG HG3 . 30562 1 38 . 1 1 5 5 ARG HD2 H 1 3.172 0.003 . . . . . . A 5 ARG HD2 . 30562 1 39 . 1 1 5 5 ARG HD3 H 1 3.172 0.003 . . . . . . A 5 ARG HD3 . 30562 1 40 . 1 1 5 5 ARG HE H 1 7.175 0.003 . . . . . . A 5 ARG HE . 30562 1 41 . 1 1 5 5 ARG CA C 13 54.050 0.000 . . . . . . A 5 ARG CA . 30562 1 42 . 1 1 5 5 ARG CB C 13 27.417 0.021 . . . . . . A 5 ARG CB . 30562 1 43 . 1 1 5 5 ARG CG C 13 24.730 0.010 . . . . . . A 5 ARG CG . 30562 1 44 . 1 1 5 5 ARG CD C 13 40.636 0.000 . . . . . . A 5 ARG CD . 30562 1 45 . 1 1 5 5 ARG N N 15 123.683 0.000 . . . . . . A 5 ARG N . 30562 1 46 . 1 1 5 5 ARG NE N 15 124.717 0.000 . . . . . . A 5 ARG NE . 30562 1 47 . 1 1 6 6 SER H H 1 7.565 0.003 . . . . . . A 6 SER H . 30562 1 48 . 1 1 6 6 SER HA H 1 4.362 0.006 . . . . . . A 6 SER HA . 30562 1 49 . 1 1 6 6 SER HB2 H 1 3.756 0.002 . . . . . . A 6 SER HB2 . 30562 1 50 . 1 1 6 6 SER HB3 H 1 3.875 0.003 . . . . . . A 6 SER HB3 . 30562 1 51 . 1 1 6 6 SER CA C 13 55.265 0.000 . . . . . . A 6 SER CA . 30562 1 52 . 1 1 6 6 SER CB C 13 61.514 0.024 . . . . . . A 6 SER CB . 30562 1 53 . 1 1 6 6 SER N N 15 115.194 0.000 . . . . . . A 6 SER N . 30562 1 54 . 1 1 7 7 TYR H H 1 8.277 0.002 . . . . . . A 7 TYR H . 30562 1 55 . 1 1 7 7 TYR HA H 1 4.448 0.014 . . . . . . A 7 TYR HA . 30562 1 56 . 1 1 7 7 TYR HB2 H 1 2.940 0.002 . . . . . . A 7 TYR HB2 . 30562 1 57 . 1 1 7 7 TYR HB3 H 1 2.995 0.003 . . . . . . A 7 TYR HB3 . 30562 1 58 . 1 1 7 7 TYR HD1 H 1 7.178 0.001 . . . . . . A 7 TYR HD1 . 30562 1 59 . 1 1 7 7 TYR HD2 H 1 7.178 0.001 . . . . . . A 7 TYR HD2 . 30562 1 60 . 1 1 7 7 TYR HE1 H 1 6.904 0.002 . . . . . . A 7 TYR HE1 . 30562 1 61 . 1 1 7 7 TYR HE2 H 1 6.904 0.002 . . . . . . A 7 TYR HE2 . 30562 1 62 . 1 1 7 7 TYR CA C 13 53.776 0.000 . . . . . . A 7 TYR CA . 30562 1 63 . 1 1 7 7 TYR CB C 13 37.289 0.054 . . . . . . A 7 TYR CB . 30562 1 64 . 1 1 7 7 TYR N N 15 119.853 0.000 . . . . . . A 7 TYR N . 30562 1 65 . 1 1 8 8 PRO HA H 1 4.108 0.001 . . . . . . A 8 PRO HA . 30562 1 66 . 1 1 8 8 PRO HB2 H 1 1.874 0.006 . . . . . . A 8 PRO HB2 . 30562 1 67 . 1 1 8 8 PRO HB3 H 1 1.921 0.002 . . . . . . A 8 PRO HB3 . 30562 1 68 . 1 1 8 8 PRO HG2 H 1 1.717 0.004 . . . . . . A 8 PRO HG2 . 30562 1 69 . 1 1 8 8 PRO HG3 H 1 1.868 0.006 . . . . . . A 8 PRO HG3 . 30562 1 70 . 1 1 8 8 PRO HD2 H 1 3.428 0.013 . . . . . . A 8 PRO HD2 . 30562 1 71 . 1 1 8 8 PRO HD3 H 1 3.461 0.009 . . . . . . A 8 PRO HD3 . 30562 1 72 . 1 1 8 8 PRO CA C 13 58.606 0.000 . . . . . . A 8 PRO CA . 30562 1 73 . 1 1 8 8 PRO CB C 13 29.894 0.000 . . . . . . A 8 PRO CB . 30562 1 74 . 1 1 8 8 PRO CG C 13 22.139 0.015 . . . . . . A 8 PRO CG . 30562 1 75 . 1 1 8 8 PRO CD C 13 47.483 0.005 . . . . . . A 8 PRO CD . 30562 1 76 . 1 1 9 9 PRO HA H 1 4.525 0.003 . . . . . . A 9 PRO HA . 30562 1 77 . 1 1 9 9 PRO HB2 H 1 1.937 0.005 . . . . . . A 9 PRO HB2 . 30562 1 78 . 1 1 9 9 PRO HB3 H 1 2.177 0.005 . . . . . . A 9 PRO HB3 . 30562 1 79 . 1 1 9 9 PRO HG2 H 1 2.076 0.011 . . . . . . A 9 PRO HG2 . 30562 1 80 . 1 1 9 9 PRO HG3 H 1 2.186 0.016 . . . . . . A 9 PRO HG3 . 30562 1 81 . 1 1 9 9 PRO HD2 H 1 3.600 0.010 . . . . . . A 9 PRO HD2 . 30562 1 82 . 1 1 9 9 PRO HD3 H 1 3.630 0.004 . . . . . . A 9 PRO HD3 . 30562 1 83 . 1 1 9 9 PRO CA C 13 60.953 0.000 . . . . . . A 9 PRO CA . 30562 1 84 . 1 1 9 9 PRO CB C 13 29.257 0.071 . . . . . . A 9 PRO CB . 30562 1 85 . 1 1 9 9 PRO CG C 13 25.005 0.007 . . . . . . A 9 PRO CG . 30562 1 86 . 1 1 9 9 PRO CD C 13 47.888 0.006 . . . . . . A 9 PRO CD . 30562 1 87 . 1 1 10 10 GLU H H 1 8.026 0.002 . . . . . . A 10 GLU H . 30562 1 88 . 1 1 10 10 GLU HA H 1 4.346 0.004 . . . . . . A 10 GLU HA . 30562 1 89 . 1 1 10 10 GLU HB2 H 1 1.789 0.004 . . . . . . A 10 GLU HB2 . 30562 1 90 . 1 1 10 10 GLU HB3 H 1 1.789 0.003 . . . . . . A 10 GLU HB3 . 30562 1 91 . 1 1 10 10 GLU HG2 H 1 1.903 0.009 . . . . . . A 10 GLU HG2 . 30562 1 92 . 1 1 10 10 GLU HG3 H 1 2.123 0.006 . . . . . . A 10 GLU HG3 . 30562 1 93 . 1 1 10 10 GLU CA C 13 52.754 0.000 . . . . . . A 10 GLU CA . 30562 1 94 . 1 1 10 10 GLU CB C 13 28.105 0.000 . . . . . . A 10 GLU CB . 30562 1 95 . 1 1 10 10 GLU CG C 13 31.459 0.030 . . . . . . A 10 GLU CG . 30562 1 96 . 1 1 10 10 GLU N N 15 121.665 0.000 . . . . . . A 10 GLU N . 30562 1 97 . 1 1 11 11 CYS H H 1 8.510 0.002 . . . . . . A 11 CYS H . 30562 1 98 . 1 1 11 11 CYS HA H 1 5.262 0.008 . . . . . . A 11 CYS HA . 30562 1 99 . 1 1 11 11 CYS HB2 H 1 2.950 0.009 . . . . . . A 11 CYS HB2 . 30562 1 100 . 1 1 11 11 CYS HB3 H 1 2.950 0.009 . . . . . . A 11 CYS HB3 . 30562 1 101 . 1 1 11 11 CYS CA C 13 53.334 0.000 . . . . . . A 11 CYS CA . 30562 1 102 . 1 1 11 11 CYS CB C 13 44.185 0.000 . . . . . . A 11 CYS CB . 30562 1 103 . 1 1 11 11 CYS N N 15 121.596 0.000 . . . . . . A 11 CYS N . 30562 1 104 . 1 1 12 12 TRP H H 1 8.937 0.004 . . . . . . A 12 TRP H . 30562 1 105 . 1 1 12 12 TRP HA H 1 5.034 0.003 . . . . . . A 12 TRP HA . 30562 1 106 . 1 1 12 12 TRP HB2 H 1 3.499 0.002 . . . . . . A 12 TRP HB2 . 30562 1 107 . 1 1 12 12 TRP HB3 H 1 3.499 0.002 . . . . . . A 12 TRP HB3 . 30562 1 108 . 1 1 12 12 TRP HD1 H 1 7.343 0.001 . . . . . . A 12 TRP HD1 . 30562 1 109 . 1 1 12 12 TRP HE1 H 1 10.183 0.004 . . . . . . A 12 TRP HE1 . 30562 1 110 . 1 1 12 12 TRP HE3 H 1 7.841 0.005 . . . . . . A 12 TRP HE3 . 30562 1 111 . 1 1 12 12 TRP HZ2 H 1 7.433 0.000 . . . . . . A 12 TRP HZ2 . 30562 1 112 . 1 1 12 12 TRP HZ3 H 1 6.957 0.001 . . . . . . A 12 TRP HZ3 . 30562 1 113 . 1 1 12 12 TRP HH2 H 1 7.107 0.002 . . . . . . A 12 TRP HH2 . 30562 1 114 . 1 1 12 12 TRP CA C 13 53.648 0.000 . . . . . . A 12 TRP CA . 30562 1 115 . 1 1 12 12 TRP CB C 13 27.407 0.000 . . . . . . A 12 TRP CB . 30562 1 116 . 1 1 12 12 TRP N N 15 124.764 0.000 . . . . . . A 12 TRP N . 30562 1 117 . 1 1 12 12 TRP NE1 N 15 129.139 0.000 . . . . . . A 12 TRP NE1 . 30562 1 118 . 1 1 13 13 PRO HA H 1 4.444 0.003 . . . . . . A 13 PRO HA . 30562 1 119 . 1 1 13 13 PRO HB2 H 1 2.038 0.008 . . . . . . A 13 PRO HB2 . 30562 1 120 . 1 1 13 13 PRO HB3 H 1 2.459 0.006 . . . . . . A 13 PRO HB3 . 30562 1 121 . 1 1 13 13 PRO HG2 H 1 2.096 0.007 . . . . . . A 13 PRO HG2 . 30562 1 122 . 1 1 13 13 PRO HG3 H 1 2.199 0.005 . . . . . . A 13 PRO HG3 . 30562 1 123 . 1 1 13 13 PRO HD2 H 1 4.021 0.008 . . . . . . A 13 PRO HD2 . 30562 1 124 . 1 1 13 13 PRO HD3 H 1 4.023 0.008 . . . . . . A 13 PRO HD3 . 30562 1 125 . 1 1 13 13 PRO CA C 13 62.532 0.000 . . . . . . A 13 PRO CA . 30562 1 126 . 1 1 13 13 PRO CB C 13 29.111 0.064 . . . . . . A 13 PRO CB . 30562 1 127 . 1 1 13 13 PRO CG C 13 25.005 0.007 . . . . . . A 13 PRO CG . 30562 1 128 . 1 1 13 13 PRO CD C 13 48.729 0.000 . . . . . . A 13 PRO CD . 30562 1 129 . 1 1 14 14 ASN H H 1 7.995 0.003 . . . . . . A 14 ASN H . 30562 1 130 . 1 1 14 14 ASN HA H 1 4.607 0.005 . . . . . . A 14 ASN HA . 30562 1 131 . 1 1 14 14 ASN HB2 H 1 2.946 0.012 . . . . . . A 14 ASN HB2 . 30562 1 132 . 1 1 14 14 ASN HB3 H 1 3.200 0.018 . . . . . . A 14 ASN HB3 . 30562 1 133 . 1 1 14 14 ASN HD21 H 1 7.475 0.005 . . . . . . A 14 ASN HD21 . 30562 1 134 . 1 1 14 14 ASN HD22 H 1 6.662 0.006 . . . . . . A 14 ASN HD22 . 30562 1 135 . 1 1 14 14 ASN CA C 13 50.470 0.000 . . . . . . A 14 ASN CA . 30562 1 136 . 1 1 14 14 ASN CB C 13 34.701 0.012 . . . . . . A 14 ASN CB . 30562 1 137 . 1 1 14 14 ASN N N 15 114.090 0.000 . . . . . . A 14 ASN N . 30562 1 138 . 1 1 14 14 ASN ND2 N 15 109.715 0.022 . . . . . . A 14 ASN ND2 . 30562 1 stop_ save_