data_18684 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18684 _Entry.Title ; Identification of the Structural Traits Mediating the Antimicrobial Activity of a Chimeric Peptide of HBD2 and HBD3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-30 _Entry.Accession_date 2012-08-30 _Entry.Last_release_date 2013-08-12 _Entry.Original_release_date 2013-08-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bjorn Spudy . . . 18684 2 Frank Soennichsen . D. . 18684 3 Georg Waetzig . H. . 18684 4 Joachim Groetzinger . . . 18684 5 Sascha Jung . . . 18684 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18684 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 18684 'designer peptide' . 18684 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18684 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 144 18684 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 . . 2013-08-12 2012-08-30 original author . 18684 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LXO 'BMRB Entry Tracking System' 18684 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18684 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22995312 _Citation.Full_citation . _Citation.Title 'Identification of structural traits that increase the antimicrobial activity of a chimeric peptide of human beta-defensins 2 and 3' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 427 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 207 _Citation.Page_last 211 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bjorn Spudy . . . 18684 1 2 Frank Soennichsen . D. . 18684 1 3 Georg Waetzig . H. . 18684 1 4 Joachim Groetzinger . . . 18684 1 5 Sascha Jung . . . 18684 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18684 _Assembly.ID 1 _Assembly.Name 'Chimeric Peptide of HBD2 and HBD3' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Chimeric Peptide of HBD2 and HBD3' 1 $HBD2_HBD3 A . yes native no no . . . 18684 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HBD2_HBD3 _Entity.Sf_category entity _Entity.Sf_framecode HBD2_HBD3 _Entity.Entry_ID 18684 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; GIINTLQKYYCRVRGAICHP VFCPRRYKQIGTCGLPGTKC CKKP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4982.087 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2LXO . "Identification Of The Structural Traits Mediating The Antimicrobial Activity Of A Chimeric Peptide Of Hbd2 And Hbd3" . . . . . 100.00 44 100.00 100.00 3.44e-22 . . . . 18684 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 . GLY . 18684 1 2 . ILE . 18684 1 3 . ILE . 18684 1 4 . ASN . 18684 1 5 . THR . 18684 1 6 . LEU . 18684 1 7 . GLN . 18684 1 8 . LYS . 18684 1 9 . TYR . 18684 1 10 . TYR . 18684 1 11 . CYS . 18684 1 12 . ARG . 18684 1 13 . VAL . 18684 1 14 . ARG . 18684 1 15 . GLY . 18684 1 16 . ALA . 18684 1 17 . ILE . 18684 1 18 . CYS . 18684 1 19 . HIS . 18684 1 20 . PRO . 18684 1 21 . VAL . 18684 1 22 . PHE . 18684 1 23 . CYS . 18684 1 24 . PRO . 18684 1 25 . ARG . 18684 1 26 . ARG . 18684 1 27 . TYR . 18684 1 28 . LYS . 18684 1 29 . GLN . 18684 1 30 . ILE . 18684 1 31 . GLY . 18684 1 32 . THR . 18684 1 33 . CYS . 18684 1 34 . GLY . 18684 1 35 . LEU . 18684 1 36 . PRO . 18684 1 37 . GLY . 18684 1 38 . THR . 18684 1 39 . LYS . 18684 1 40 . CYS . 18684 1 41 . CYS . 18684 1 42 . LYS . 18684 1 43 . LYS . 18684 1 44 . PRO . 18684 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 18684 1 . ILE 2 2 18684 1 . ILE 3 3 18684 1 . ASN 4 4 18684 1 . THR 5 5 18684 1 . LEU 6 6 18684 1 . GLN 7 7 18684 1 . LYS 8 8 18684 1 . TYR 9 9 18684 1 . TYR 10 10 18684 1 . CYS 11 11 18684 1 . ARG 12 12 18684 1 . VAL 13 13 18684 1 . ARG 14 14 18684 1 . GLY 15 15 18684 1 . ALA 16 16 18684 1 . ILE 17 17 18684 1 . CYS 18 18 18684 1 . HIS 19 19 18684 1 . PRO 20 20 18684 1 . VAL 21 21 18684 1 . PHE 22 22 18684 1 . CYS 23 23 18684 1 . PRO 24 24 18684 1 . ARG 25 25 18684 1 . ARG 26 26 18684 1 . TYR 27 27 18684 1 . LYS 28 28 18684 1 . GLN 29 29 18684 1 . ILE 30 30 18684 1 . GLY 31 31 18684 1 . THR 32 32 18684 1 . CYS 33 33 18684 1 . GLY 34 34 18684 1 . LEU 35 35 18684 1 . PRO 36 36 18684 1 . GLY 37 37 18684 1 . THR 38 38 18684 1 . LYS 39 39 18684 1 . CYS 40 40 18684 1 . CYS 41 41 18684 1 . LYS 42 42 18684 1 . LYS 43 43 18684 1 . PRO 44 44 18684 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 18684 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HBD2_HBD3 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18684 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 18684 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HBD2_HBD3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18684 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18684 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 HBD2_HBD3 'natural abundance' . . 1 $HBD2_HBD3 . . 0.15 . . mM . . . . 18684 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 18684 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 18684 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 18684 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20 mM sodium phosphat' 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' 0.02 . M 18684 1 pH 4.6 . pH 18684 1 pressure 1 . atm 18684 1 temperature 298 . K 18684 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18684 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18684 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18684 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18684 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18684 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18684 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18684 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18684 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18684 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18684 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 18684 _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_1 Bruker Avance . 600 . . . 18684 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 18684 _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 $spectrometer_1 . . . . . . . . . . . . . . . . 18684 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18684 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18684 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.76 internal direct 1.0 . . . . . . . . . 18684 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18684 _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 $chemical_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' . . . 18684 1 2 '2D 1H-1H TOCSY' . . . 18684 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.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 6 6 LEU H H 1 8.3230 . . 1 . . . A 6 LEU H . 18684 1 2 . 1 1 6 6 LEU HA H 1 4.1740 . . 1 . . . A 6 LEU HA . 18684 1 3 . 1 1 6 6 LEU HB2 H 1 1.8420 . . 2 . . . A 6 LEU HB2 . 18684 1 4 . 1 1 6 6 LEU HB3 H 1 1.4770 . . 2 . . . A 6 LEU HB3 . 18684 1 5 . 1 1 6 6 LEU HG H 1 1.1880 . . 1 . . . A 6 LEU HG . 18684 1 6 . 1 1 6 6 LEU HD11 H 1 0.8790 . . 2 . . . A 6 LEU HD11 . 18684 1 7 . 1 1 6 6 LEU HD12 H 1 0.8790 . . 2 . . . A 6 LEU HD12 . 18684 1 8 . 1 1 6 6 LEU HD13 H 1 0.8790 . . 2 . . . A 6 LEU HD13 . 18684 1 9 . 1 1 7 7 GLN H H 1 8.5550 . . 1 . . . A 7 GLN H . 18684 1 10 . 1 1 7 7 GLN HB2 H 1 2.8390 . . 2 . . . A 7 GLN HB2 . 18684 1 11 . 1 1 7 7 GLN HG2 H 1 3.2540 . . 2 . . . A 7 GLN HG2 . 18684 1 12 . 1 1 7 7 GLN HG3 H 1 2.9480 . . 2 . . . A 7 GLN HG3 . 18684 1 13 . 1 1 8 8 LYS H H 1 8.1300 . . 1 . . . A 8 LYS H . 18684 1 14 . 1 1 8 8 LYS HA H 1 4.1800 . . 1 . . . A 8 LYS HA . 18684 1 15 . 1 1 8 8 LYS HB2 H 1 2.3550 . . 2 . . . A 8 LYS HB2 . 18684 1 16 . 1 1 8 8 LYS HG2 H 1 1.8960 . . 2 . . . A 8 LYS HG2 . 18684 1 17 . 1 1 8 8 LYS HG3 H 1 1.2110 . . 2 . . . A 8 LYS HG3 . 18684 1 18 . 1 1 8 8 LYS HD2 H 1 2.0300 . . 2 . . . A 8 LYS HD2 . 18684 1 19 . 1 1 8 8 LYS HE2 H 1 3.1340 . . 2 . . . A 8 LYS HE2 . 18684 1 20 . 1 1 9 9 TYR H H 1 8.0040 . . 1 . . . A 9 TYR H . 18684 1 21 . 1 1 9 9 TYR HA H 1 4.0710 . . 1 . . . A 9 TYR HA . 18684 1 22 . 1 1 9 9 TYR HB2 H 1 1.6440 . . 2 . . . A 9 TYR HB2 . 18684 1 23 . 1 1 9 9 TYR HD1 H 1 7.1040 . . 3 . . . A 9 TYR HD1 . 18684 1 24 . 1 1 9 9 TYR HE1 H 1 6.8170 . . 3 . . . A 9 TYR HE1 . 18684 1 25 . 1 1 10 10 TYR H H 1 7.8620 . . 1 . . . A 10 TYR H . 18684 1 26 . 1 1 10 10 TYR HA H 1 4.4010 . . 1 . . . A 10 TYR HA . 18684 1 27 . 1 1 10 10 TYR HB2 H 1 2.9640 . . 2 . . . A 10 TYR HB2 . 18684 1 28 . 1 1 10 10 TYR HB3 H 1 2.8720 . . 2 . . . A 10 TYR HB3 . 18684 1 29 . 1 1 10 10 TYR HD1 H 1 6.9290 . . 3 . . . A 10 TYR HD1 . 18684 1 30 . 1 1 10 10 TYR HE1 H 1 6.7490 . . 3 . . . A 10 TYR HE1 . 18684 1 31 . 1 1 11 11 CYS H H 1 8.2170 . . 1 . . . A 11 CYS H . 18684 1 32 . 1 1 11 11 CYS HA H 1 4.3120 . . 1 . . . A 11 CYS HA . 18684 1 33 . 1 1 11 11 CYS HB2 H 1 1.7030 . . 2 . . . A 11 CYS HB2 . 18684 1 34 . 1 1 11 11 CYS HB3 H 1 1.6260 . . 2 . . . A 11 CYS HB3 . 18684 1 35 . 1 1 18 18 CYS H H 1 8.7040 . . 1 . . . A 18 CYS H . 18684 1 36 . 1 1 18 18 CYS HA H 1 5.7040 . . 1 . . . A 18 CYS HA . 18684 1 37 . 1 1 18 18 CYS HB2 H 1 2.9250 . . 2 . . . A 18 CYS HB2 . 18684 1 38 . 1 1 18 18 CYS HB3 H 1 2.7780 . . 2 . . . A 18 CYS HB3 . 18684 1 39 . 1 1 19 19 HIS H H 1 9.7280 . . 1 . . . A 19 HIS H . 18684 1 40 . 1 1 19 19 HIS HA H 1 4.9280 . . 1 . . . A 19 HIS HA . 18684 1 41 . 1 1 19 19 HIS HB2 H 1 3.1960 . . 2 . . . A 19 HIS HB2 . 18684 1 42 . 1 1 19 19 HIS HB3 H 1 2.5910 . . 2 . . . A 19 HIS HB3 . 18684 1 43 . 1 1 19 19 HIS HD2 H 1 7.2420 . . 1 . . . A 19 HIS HD2 . 18684 1 44 . 1 1 19 19 HIS HE2 H 1 7.8780 . . 1 . . . A 19 HIS HE2 . 18684 1 45 . 1 1 20 20 PRO HA H 1 4.4420 . . 1 . . . A 20 PRO HA . 18684 1 46 . 1 1 20 20 PRO HB3 H 1 2.2710 . . 2 . . . A 20 PRO HB3 . 18684 1 47 . 1 1 20 20 PRO HG2 H 1 1.8800 . . 2 . . . A 20 PRO HG2 . 18684 1 48 . 1 1 21 21 VAL H H 1 8.7530 . . 1 . . . A 21 VAL H . 18684 1 49 . 1 1 21 21 VAL HA H 1 3.3190 . . 1 . . . A 21 VAL HA . 18684 1 50 . 1 1 21 21 VAL HB H 1 2.5430 . . 1 . . . A 21 VAL HB . 18684 1 51 . 1 1 21 21 VAL HG11 H 1 0.9230 . . 2 . . . A 21 VAL HG11 . 18684 1 52 . 1 1 21 21 VAL HG12 H 1 0.9230 . . 2 . . . A 21 VAL HG12 . 18684 1 53 . 1 1 21 21 VAL HG13 H 1 0.9230 . . 2 . . . A 21 VAL HG13 . 18684 1 54 . 1 1 21 21 VAL HG21 H 1 0.9790 . . 2 . . . A 21 VAL HG21 . 18684 1 55 . 1 1 21 21 VAL HG22 H 1 0.9790 . . 2 . . . A 21 VAL HG22 . 18684 1 56 . 1 1 21 21 VAL HG23 H 1 0.9790 . . 2 . . . A 21 VAL HG23 . 18684 1 57 . 1 1 22 22 PHE H H 1 9.3530 . . 1 . . . A 22 PHE H . 18684 1 58 . 1 1 22 22 PHE HA H 1 4.9150 . . 1 . . . A 22 PHE HA . 18684 1 59 . 1 1 22 22 PHE HB2 H 1 3.0920 . . 2 . . . A 22 PHE HB2 . 18684 1 60 . 1 1 22 22 PHE HB3 H 1 3.0520 . . 2 . . . A 22 PHE HB3 . 18684 1 61 . 1 1 22 22 PHE HD1 H 1 7.0800 . . 3 . . . A 22 PHE HD1 . 18684 1 62 . 1 1 22 22 PHE HE1 H 1 7.2970 . . 3 . . . A 22 PHE HE1 . 18684 1 63 . 1 1 22 22 PHE HZ H 1 7.3710 . . 1 . . . A 22 PHE HZ . 18684 1 64 . 1 1 23 23 CYS H H 1 8.9970 . . 1 . . . A 23 CYS H . 18684 1 65 . 1 1 23 23 CYS HA H 1 5.0250 . . 1 . . . A 23 CYS HA . 18684 1 66 . 1 1 23 23 CYS HB2 H 1 2.8020 . . 2 . . . A 23 CYS HB2 . 18684 1 67 . 1 1 23 23 CYS HB3 H 1 2.7390 . . 2 . . . A 23 CYS HB3 . 18684 1 68 . 1 1 24 24 PRO HA H 1 4.3240 . . 1 . . . A 24 PRO HA . 18684 1 69 . 1 1 24 24 PRO HB3 H 1 2.0950 . . 2 . . . A 24 PRO HB3 . 18684 1 70 . 1 1 24 24 PRO HG2 H 1 1.4340 . . 2 . . . A 24 PRO HG2 . 18684 1 71 . 1 1 25 25 ARG H H 1 8.4140 . . 1 . . . A 25 ARG H . 18684 1 72 . 1 1 25 25 ARG HA H 1 4.0430 . . 1 . . . A 25 ARG HA . 18684 1 73 . 1 1 25 25 ARG HB2 H 1 1.8120 . . 2 . . . A 25 ARG HB2 . 18684 1 74 . 1 1 26 26 ARG H H 1 8.6330 . . 1 . . . A 26 ARG H . 18684 1 75 . 1 1 26 26 ARG HA H 1 3.8700 . . 1 . . . A 26 ARG HA . 18684 1 76 . 1 1 26 26 ARG HB2 H 1 2.3460 . . 2 . . . A 26 ARG HB2 . 18684 1 77 . 1 1 26 26 ARG HB3 H 1 1.9440 . . 2 . . . A 26 ARG HB3 . 18684 1 78 . 1 1 26 26 ARG HG2 H 1 1.6010 . . 2 . . . A 26 ARG HG2 . 18684 1 79 . 1 1 27 27 TYR H H 1 8.4020 . . 1 . . . A 27 TYR H . 18684 1 80 . 1 1 27 27 TYR HA H 1 4.6190 . . 1 . . . A 27 TYR HA . 18684 1 81 . 1 1 27 27 TYR HB2 H 1 3.3220 . . 2 . . . A 27 TYR HB2 . 18684 1 82 . 1 1 27 27 TYR HB3 H 1 2.4130 . . 2 . . . A 27 TYR HB3 . 18684 1 83 . 1 1 27 27 TYR HD2 H 1 6.8610 . . 3 . . . A 27 TYR HD2 . 18684 1 84 . 1 1 27 27 TYR HE2 H 1 6.7590 . . 3 . . . A 27 TYR HE2 . 18684 1 85 . 1 1 28 28 LYS H H 1 8.6880 . . 1 . . . A 28 LYS H . 18684 1 86 . 1 1 28 28 LYS HA H 1 4.6120 . . 1 . . . A 28 LYS HA . 18684 1 87 . 1 1 28 28 LYS HB2 H 1 1.7720 . . 2 . . . A 28 LYS HB2 . 18684 1 88 . 1 1 28 28 LYS HG2 H 1 1.4340 . . 2 . . . A 28 LYS HG2 . 18684 1 89 . 1 1 28 28 LYS HG3 H 1 1.3450 . . 2 . . . A 28 LYS HG3 . 18684 1 90 . 1 1 28 28 LYS HD2 H 1 1.6460 . . 2 . . . A 28 LYS HD2 . 18684 1 91 . 1 1 28 28 LYS HE2 H 1 2.9350 . . 2 . . . A 28 LYS HE2 . 18684 1 92 . 1 1 29 29 GLN H H 1 9.0940 . . 1 . . . A 29 GLN H . 18684 1 93 . 1 1 29 29 GLN HA H 1 4.8680 . . 1 . . . A 29 GLN HA . 18684 1 94 . 1 1 29 29 GLN HB2 H 1 2.1200 . . 2 . . . A 29 GLN HB2 . 18684 1 95 . 1 1 29 29 GLN HG2 H 1 2.4720 . . 2 . . . A 29 GLN HG2 . 18684 1 96 . 1 1 29 29 GLN HE21 H 1 7.1740 . . 2 . . . A 29 GLN HE21 . 18684 1 97 . 1 1 29 29 GLN HE22 H 1 7.2700 . . 2 . . . A 29 GLN HE22 . 18684 1 98 . 1 1 30 30 ILE H H 1 8.8990 . . 1 . . . A 30 ILE H . 18684 1 99 . 1 1 30 30 ILE HA H 1 4.7460 . . 1 . . . A 30 ILE HA . 18684 1 100 . 1 1 30 30 ILE HB H 1 2.1390 . . 1 . . . A 30 ILE HB . 18684 1 101 . 1 1 30 30 ILE HG12 H 1 0.8810 . . 2 . . . A 30 ILE HG12 . 18684 1 102 . 1 1 30 30 ILE HD11 H 1 0.7950 . . 1 . . . A 30 ILE HD11 . 18684 1 103 . 1 1 30 30 ILE HD12 H 1 0.7950 . . 1 . . . A 30 ILE HD12 . 18684 1 104 . 1 1 30 30 ILE HD13 H 1 0.7950 . . 1 . . . A 30 ILE HD13 . 18684 1 105 . 1 1 31 31 GLY H H 1 7.6600 . . 1 . . . A 31 GLY H . 18684 1 106 . 1 1 31 31 GLY HA2 H 1 4.4760 . . 2 . . . A 31 GLY HA2 . 18684 1 107 . 1 1 31 31 GLY HA3 H 1 4.1750 . . 2 . . . A 31 GLY HA3 . 18684 1 108 . 1 1 32 32 THR H H 1 8.8460 . . 1 . . . A 32 THR H . 18684 1 109 . 1 1 32 32 THR HA H 1 4.9850 . . 1 . . . A 32 THR HA . 18684 1 110 . 1 1 33 33 CYS H H 1 7.6340 . . 1 . . . A 33 CYS H . 18684 1 111 . 1 1 33 33 CYS HA H 1 4.8920 . . 1 . . . A 33 CYS HA . 18684 1 112 . 1 1 33 33 CYS HB2 H 1 3.3220 . . 2 . . . A 33 CYS HB2 . 18684 1 113 . 1 1 33 33 CYS HB3 H 1 3.1700 . . 2 . . . A 33 CYS HB3 . 18684 1 114 . 1 1 36 36 PRO HA H 1 4.2730 . . 1 . . . A 36 PRO HA . 18684 1 115 . 1 1 36 36 PRO HB2 H 1 1.8980 . . 2 . . . A 36 PRO HB2 . 18684 1 116 . 1 1 36 36 PRO HB3 H 1 2.3250 . . 2 . . . A 36 PRO HB3 . 18684 1 117 . 1 1 36 36 PRO HG2 H 1 1.6110 . . 2 . . . A 36 PRO HG2 . 18684 1 118 . 1 1 36 36 PRO HD2 H 1 4.1970 . . 2 . . . A 36 PRO HD2 . 18684 1 119 . 1 1 37 37 GLY H H 1 8.4750 . . 1 . . . A 37 GLY H . 18684 1 120 . 1 1 37 37 GLY HA2 H 1 3.9940 . . 2 . . . A 37 GLY HA2 . 18684 1 121 . 1 1 37 37 GLY HA3 H 1 3.9160 . . 2 . . . A 37 GLY HA3 . 18684 1 122 . 1 1 38 38 THR H H 1 7.7040 . . 1 . . . A 38 THR H . 18684 1 123 . 1 1 38 38 THR HA H 1 4.4250 . . 1 . . . A 38 THR HA . 18684 1 124 . 1 1 38 38 THR HB H 1 3.8780 . . 1 . . . A 38 THR HB . 18684 1 125 . 1 1 38 38 THR HG21 H 1 1.0560 . . 1 . . . A 38 THR HG21 . 18684 1 126 . 1 1 38 38 THR HG22 H 1 1.0560 . . 1 . . . A 38 THR HG22 . 18684 1 127 . 1 1 38 38 THR HG23 H 1 1.0560 . . 1 . . . A 38 THR HG23 . 18684 1 128 . 1 1 39 39 LYS H H 1 8.6470 . . 1 . . . A 39 LYS H . 18684 1 129 . 1 1 39 39 LYS HA H 1 4.5600 . . 1 . . . A 39 LYS HA . 18684 1 130 . 1 1 39 39 LYS HB2 H 1 1.7160 . . 2 . . . A 39 LYS HB2 . 18684 1 131 . 1 1 39 39 LYS HG3 H 1 1.1960 . . 2 . . . A 39 LYS HG3 . 18684 1 132 . 1 1 39 39 LYS HD2 H 1 1.5360 . . 2 . . . A 39 LYS HD2 . 18684 1 133 . 1 1 40 40 CYS H H 1 8.2330 . . 1 . . . A 40 CYS H . 18684 1 134 . 1 1 40 40 CYS HA H 1 5.1220 . . 1 . . . A 40 CYS HA . 18684 1 135 . 1 1 40 40 CYS HB2 H 1 2.6420 . . 2 . . . A 40 CYS HB2 . 18684 1 136 . 1 1 40 40 CYS HB3 H 1 2.2870 . . 2 . . . A 40 CYS HB3 . 18684 1 137 . 1 1 41 41 CYS H H 1 9.6260 . . 1 . . . A 41 CYS H . 18684 1 138 . 1 1 41 41 CYS HA H 1 5.5490 . . 1 . . . A 41 CYS HA . 18684 1 139 . 1 1 41 41 CYS HB2 H 1 2.8080 . . 2 . . . A 41 CYS HB2 . 18684 1 140 . 1 1 42 42 LYS H H 1 9.8520 . . 1 . . . A 42 LYS H . 18684 1 141 . 1 1 42 42 LYS HA H 1 4.7040 . . 1 . . . A 42 LYS HA . 18684 1 142 . 1 1 42 42 LYS HB2 H 1 1.8410 . . 2 . . . A 42 LYS HB2 . 18684 1 143 . 1 1 42 42 LYS HG2 H 1 1.3160 . . 2 . . . A 42 LYS HG2 . 18684 1 144 . 1 1 42 42 LYS HD2 H 1 1.5600 . . 2 . . . A 42 LYS HD2 . 18684 1 stop_ save_