data_25424 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25424 _Entry.Title ; The solution structure of DEFA1, a highly potent antimicrobial peptide from the horse ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-01-12 _Entry.Accession_date 2015-01-12 _Entry.Last_release_date 2015-04-20 _Entry.Original_release_date 2015-04-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 Sascha Jung . . . 25424 2 Matthias Michalek . . . 25424 3 Mohammad Shomali . . . 25424 4 Frank Soennichsen . D. . 25424 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' . 25424 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Defensine . 25424 horse . 25424 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25424 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 148 25424 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 . . 2015-04-20 . original BMRB . 25424 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MXQ 'BMRB Entry Tracking System' 25424 stop_ save_ ############### # Citations # ############### save_defa _Citation.Sf_category citations _Citation.Sf_framecode defa _Citation.Entry_ID 25424 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25769951 _Citation.Full_citation . _Citation.Title ; Solution structure and functional studies of the highly potent equine antimicrobial peptide DEFA1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 459 _Citation.Journal_issue 4 _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 668 _Citation.Page_last 672 _Citation.Year 2015 _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 Sascha Jung . . . 25424 1 2 Matthias Michalek . . . 25424 1 3 Frank Soennichsen . . . 25424 1 4 Mohammad Shomali . . . 25424 1 5 Severine Cauchard . . . 25424 1 6 Joachim Groetzinger . . . 25424 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25424 _Assembly.ID 1 _Assembly.Name 'DEFA1, a highly potent antimicrobial peptide from the horse' _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 entity 1 $entity A . yes native no no . . . 25424 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_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_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 2 2 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 25424 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 25424 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . 25424 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25424 _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 ; SCTCRRAWICRWGERHSGKC IDQKGSTYRLCCRR ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4086.812 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MXQ . "The Solution Structure Of Defa1, A Highly Potent Antimicrobial Peptide From The Horse" . . . . . 100.00 34 100.00 100.00 5.55e-14 . . . . 25424 1 2 no GB ABP96800 . "Paneth cell-specific alpha-defensin 1 [Equus caballus]" . . . . . 100.00 98 100.00 100.00 9.61e-16 . . . . 25424 1 3 no GB ACV49728 . "Paneth cell-specific alpha-defensin 2 [Equus caballus]" . . . . . 100.00 98 100.00 100.00 9.21e-16 . . . . 25424 1 4 no REF NP_001159560 . "neutrophil defensin 1 precursor [Equus caballus]" . . . . . 100.00 98 100.00 100.00 9.21e-16 . . . . 25424 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 1 SER . 25424 1 2 2 CYS . 25424 1 3 3 THR . 25424 1 4 4 CYS . 25424 1 5 5 ARG . 25424 1 6 6 ARG . 25424 1 7 7 ALA . 25424 1 8 8 TRP . 25424 1 9 9 ILE . 25424 1 10 10 CYS . 25424 1 11 11 ARG . 25424 1 12 12 TRP . 25424 1 13 13 GLY . 25424 1 14 14 GLU . 25424 1 15 15 ARG . 25424 1 16 16 HIS . 25424 1 17 17 SER . 25424 1 18 18 GLY . 25424 1 19 19 LYS . 25424 1 20 20 CYS . 25424 1 21 21 ILE . 25424 1 22 22 ASP . 25424 1 23 23 GLN . 25424 1 24 24 LYS . 25424 1 25 25 GLY . 25424 1 26 26 SER . 25424 1 27 27 THR . 25424 1 28 28 TYR . 25424 1 29 29 ARG . 25424 1 30 30 LEU . 25424 1 31 31 CYS . 25424 1 32 32 CYS . 25424 1 33 33 ARG . 25424 1 34 34 ARG . 25424 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 . SER 1 1 25424 1 . CYS 2 2 25424 1 . THR 3 3 25424 1 . CYS 4 4 25424 1 . ARG 5 5 25424 1 . ARG 6 6 25424 1 . ALA 7 7 25424 1 . TRP 8 8 25424 1 . ILE 9 9 25424 1 . CYS 10 10 25424 1 . ARG 11 11 25424 1 . TRP 12 12 25424 1 . GLY 13 13 25424 1 . GLU 14 14 25424 1 . ARG 15 15 25424 1 . HIS 16 16 25424 1 . SER 17 17 25424 1 . GLY 18 18 25424 1 . LYS 19 19 25424 1 . CYS 20 20 25424 1 . ILE 21 21 25424 1 . ASP 22 22 25424 1 . GLN 23 23 25424 1 . LYS 24 24 25424 1 . GLY 25 25 25424 1 . SER 26 26 25424 1 . THR 27 27 25424 1 . TYR 28 28 25424 1 . ARG 29 29 25424 1 . LEU 30 30 25424 1 . CYS 31 31 25424 1 . CYS 32 32 25424 1 . ARG 33 33 25424 1 . ARG 34 34 25424 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 25424 _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 . 9796 organism . 'Equus ferus caballus' 'Domestic horse' . . Eukaryota Metazoa Equus ferus caballus . . . . . . . . . . . . 25424 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 25424 _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 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . 25424 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25424 _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 entity 'natural abundance' . . 1 $entity . . 0.5 . . mM . . . . 25424 1 2 H2O 'natural abundance' . . . . . . 93 . . % . . . . 25424 1 3 D2O 'natural abundance' . . . . . . 7 . . % . . . . 25424 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 25424 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 25424 1 pH 5.7 . pH 25424 1 pressure 1 . atm 25424 1 temperature 298 . K 25424 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25424 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 25424 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25424 1 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 25424 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 25424 _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 AMX . 600 . . . 25424 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 25424 _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 . . . . . . . . . . . . . . . . 25424 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25424 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 25424 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25424 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 25424 _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' . . . 25424 1 2 '2D 1H-1H TOCSY' . . . 25424 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 1 1 SER HB2 H 1 4.264 . . 2 . . . . 1 SER HB2 . 25424 1 2 . 1 1 1 1 SER HB3 H 1 4.033 . . 2 . . . . 1 SER HB3 . 25424 1 3 . 1 1 2 2 CYS H H 1 9.170 . . 1 . . . A 2 CYS H . 25424 1 4 . 1 1 2 2 CYS HA H 1 5.938 . . 1 . . . A 2 CYS HA . 25424 1 5 . 1 1 2 2 CYS HB2 H 1 3.256 . . 2 . . . A 2 CYS HB2 . 25424 1 6 . 1 1 2 2 CYS HB3 H 1 2.613 . . 2 . . . A 2 CYS HB3 . 25424 1 7 . 1 1 3 3 THR H H 1 9.174 . . 1 . . . A 3 THR H . 25424 1 8 . 1 1 3 3 THR HA H 1 4.383 . . 1 . . . A 3 THR HA . 25424 1 9 . 1 1 3 3 THR HB H 1 3.666 . . 1 . . . A 3 THR HB . 25424 1 10 . 1 1 3 3 THR HG21 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 11 . 1 1 3 3 THR HG22 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 12 . 1 1 3 3 THR HG23 H 1 1.110 . . 1 . . . A 3 THR HG21 . 25424 1 13 . 1 1 4 4 CYS H H 1 9.317 . . 1 . . . A 4 CYS H . 25424 1 14 . 1 1 4 4 CYS HB2 H 1 3.079 . . 2 . . . A 4 CYS HB2 . 25424 1 15 . 1 1 4 4 CYS HB3 H 1 3.009 . . 2 . . . A 4 CYS HB3 . 25424 1 16 . 1 1 5 5 ARG H H 1 9.553 . . 1 . . . A 5 ARG H . 25424 1 17 . 1 1 5 5 ARG HA H 1 4.626 . . 1 . . . A 5 ARG HA . 25424 1 18 . 1 1 5 5 ARG HB2 H 1 1.609 . . 2 . . . A 5 ARG HB1 . 25424 1 19 . 1 1 5 5 ARG HG2 H 1 1.408 . . 2 . . . A 5 ARG HG1 . 25424 1 20 . 1 1 5 5 ARG HD2 H 1 3.197 . . 2 . . . A 5 ARG HD1 . 25424 1 21 . 1 1 6 6 ARG H H 1 8.844 . . 1 . . . A 6 ARG H . 25424 1 22 . 1 1 6 6 ARG HA H 1 4.013 . . 1 . . . A 6 ARG HA . 25424 1 23 . 1 1 6 6 ARG HB2 H 1 1.677 . . 2 . . . A 6 ARG HB1 . 25424 1 24 . 1 1 6 6 ARG HG2 H 1 1.098 . . 2 . . . A 6 ARG HG2 . 25424 1 25 . 1 1 6 6 ARG HG3 H 1 0.735 . . 2 . . . A 6 ARG HG3 . 25424 1 26 . 1 1 6 6 ARG HD2 H 1 2.796 . . 2 . . . A 6 ARG HD2 . 25424 1 27 . 1 1 6 6 ARG HE H 1 6.833 . . 1 . . . A 6 ARG HE . 25424 1 28 . 1 1 7 7 ALA H H 1 7.571 . . 1 . . . A 7 ALA H . 25424 1 29 . 1 1 7 7 ALA HA H 1 4.165 . . 1 . . . A 7 ALA HA . 25424 1 30 . 1 1 7 7 ALA HB1 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 31 . 1 1 7 7 ALA HB2 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 32 . 1 1 7 7 ALA HB3 H 1 1.304 . . 1 . . . A 7 ALA HB1 . 25424 1 33 . 1 1 8 8 TRP H H 1 8.607 . . 1 . . . A 8 TRP H . 25424 1 34 . 1 1 8 8 TRP HA H 1 4.597 . . 1 . . . A 8 TRP HA . 25424 1 35 . 1 1 8 8 TRP HB2 H 1 3.433 . . 2 . . . A 8 TRP HB2 . 25424 1 36 . 1 1 8 8 TRP HB3 H 1 3.014 . . 2 . . . A 8 TRP HB3 . 25424 1 37 . 1 1 8 8 TRP HD1 H 1 7.413 . . 1 . . . A 8 TRP HD1 . 25424 1 38 . 1 1 8 8 TRP HE1 H 1 10.169 . . 2 . . . A 8 TRP HE1 . 25424 1 39 . 1 1 8 8 TRP HZ2 H 1 7.218 . . 2 . . . A 8 TRP HZ2 . 25424 1 40 . 1 1 9 9 ILE H H 1 7.162 . . 1 . . . A 9 ILE H . 25424 1 41 . 1 1 9 9 ILE HA H 1 4.371 . . 1 . . . A 9 ILE HA . 25424 1 42 . 1 1 9 9 ILE HB H 1 1.790 . . 1 . . . A 9 ILE HB . 25424 1 43 . 1 1 9 9 ILE HG12 H 1 1.156 . . 9 . . . A 9 ILE HG12 . 25424 1 44 . 1 1 9 9 ILE HD11 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 45 . 1 1 9 9 ILE HD12 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 46 . 1 1 9 9 ILE HD13 H 1 0.828 . . 1 . . . A 9 ILE HD11 . 25424 1 47 . 1 1 10 10 CYS H H 1 8.576 . . 1 . . . A 10 CYS H . 25424 1 48 . 1 1 10 10 CYS HA H 1 4.784 . . 1 . . . A 10 CYS HA . 25424 1 49 . 1 1 10 10 CYS HB2 H 1 3.657 . . 2 . . . A 10 CYS HB2 . 25424 1 50 . 1 1 10 10 CYS HB3 H 1 2.680 . . 2 . . . A 10 CYS HB3 . 25424 1 51 . 1 1 11 11 ARG H H 1 8.032 . . 1 . . . A 11 ARG H . 25424 1 52 . 1 1 11 11 ARG HA H 1 4.310 . . 1 . . . A 11 ARG HA . 25424 1 53 . 1 1 11 11 ARG HB2 H 1 1.961 . . 2 . . . A 11 ARG HB2 . 25424 1 54 . 1 1 11 11 ARG HG2 H 1 1.573 . . 2 . . . A 11 ARG HG2 . 25424 1 55 . 1 1 11 11 ARG HG3 H 1 1.347 . . 2 . . . A 11 ARG HG3 . 25424 1 56 . 1 1 12 12 TRP H H 1 8.676 . . 1 . . . A 12 TRP H . 25424 1 57 . 1 1 12 12 TRP HA H 1 4.315 . . 1 . . . A 12 TRP HA . 25424 1 58 . 1 1 12 12 TRP HB2 H 1 3.327 . . 2 . . . A 12 TRP HB2 . 25424 1 59 . 1 1 12 12 TRP HB3 H 1 3.111 . . 2 . . . A 12 TRP HB3 . 25424 1 60 . 1 1 12 12 TRP HD1 H 1 7.475 . . 1 . . . A 12 TRP HD1 . 25424 1 61 . 1 1 12 12 TRP HE1 H 1 10.202 . . 2 . . . A 12 TRP HE1 . 25424 1 62 . 1 1 12 12 TRP HZ2 H 1 7.243 . . 2 . . . A 12 TRP HZ2 . 25424 1 63 . 1 1 13 13 GLY H H 1 8.348 . . 1 . . . A 13 GLY H . 25424 1 64 . 1 1 13 13 GLY HA2 H 1 3.821 . . 2 . . . A 13 GLY HA2 . 25424 1 65 . 1 1 13 13 GLY HA3 H 1 3.154 . . 2 . . . A 13 GLY HA3 . 25424 1 66 . 1 1 14 14 GLU H H 1 7.908 . . 1 . . . A 14 GLU H . 25424 1 67 . 1 1 14 14 GLU HA H 1 4.709 . . 1 . . . A 14 GLU HA . 25424 1 68 . 1 1 14 14 GLU HB2 H 1 1.789 . . 2 . . . A 14 GLU HB2 . 25424 1 69 . 1 1 14 14 GLU HB3 H 1 1.441 . . 2 . . . A 14 GLU HB3 . 25424 1 70 . 1 1 14 14 GLU HG2 H 1 2.481 . . 2 . . . A 14 GLU HG2 . 25424 1 71 . 1 1 14 14 GLU HG3 H 1 2.072 . . 2 . . . A 14 GLU HG3 . 25424 1 72 . 1 1 15 15 ARG H H 1 9.226 . . 1 . . . A 15 ARG H . 25424 1 73 . 1 1 15 15 ARG HA H 1 4.673 . . 1 . . . A 15 ARG HA . 25424 1 74 . 1 1 15 15 ARG HB2 H 1 1.638 . . 2 . . . A 15 ARG HB1 . 25424 1 75 . 1 1 15 15 ARG HG2 H 1 1.439 . . 2 . . . A 15 ARG HG1 . 25424 1 76 . 1 1 16 16 HIS H H 1 9.458 . . 1 . . . A 16 HIS H . 25424 1 77 . 1 1 16 16 HIS HA H 1 5.263 . . 1 . . . A 16 HIS HA . 25424 1 78 . 1 1 16 16 HIS HB2 H 1 3.373 . . 2 . . . A 16 HIS HB2 . 25424 1 79 . 1 1 16 16 HIS HB3 H 1 3.295 . . 2 . . . A 16 HIS HB3 . 25424 1 80 . 1 1 16 16 HIS HD2 H 1 7.671 . . 2 . . . A 16 HIS HD2 . 25424 1 81 . 1 1 17 17 SER H H 1 8.861 . . 1 . . . A 17 SER H . 25424 1 82 . 1 1 17 17 SER HA H 1 4.610 . . 1 . . . A 17 SER HA . 25424 1 83 . 1 1 17 17 SER HB2 H 1 3.867 . . 2 . . . A 17 SER HB2 . 25424 1 84 . 1 1 17 17 SER HB3 H 1 3.364 . . 2 . . . A 17 SER HB3 . 25424 1 85 . 1 1 18 18 GLY H H 1 7.157 . . 1 . . . A 18 GLY H . 25424 1 86 . 1 1 18 18 GLY HA2 H 1 4.175 . . 2 . . . A 18 GLY HA2 . 25424 1 87 . 1 1 18 18 GLY HA3 H 1 3.538 . . 2 . . . A 18 GLY HA3 . 25424 1 88 . 1 1 19 19 LYS H H 1 8.418 . . 1 . . . A 19 LYS H . 25424 1 89 . 1 1 19 19 LYS HB2 H 1 1.925 . . 2 . . . A 19 LYS HB2 . 25424 1 90 . 1 1 19 19 LYS HB3 H 1 1.800 . . 2 . . . A 19 LYS HB3 . 25424 1 91 . 1 1 19 19 LYS HG2 H 1 1.339 . . 2 . . . A 19 LYS HG1 . 25424 1 92 . 1 1 20 20 CYS HB2 H 1 3.226 . . 2 . . . . 20 CYS HB2 . 25424 1 93 . 1 1 23 23 GLN H H 1 8.372 . . 1 . . . A 23 GLN H . 25424 1 94 . 1 1 23 23 GLN HA H 1 4.586 . . 1 . . . A 23 GLN HA . 25424 1 95 . 1 1 23 23 GLN HB2 H 1 2.788 . . 2 . . . A 23 GLN HB2 . 25424 1 96 . 1 1 23 23 GLN HB3 H 1 2.636 . . 2 . . . A 23 GLN HB3 . 25424 1 97 . 1 1 23 23 GLN HG2 H 1 1.777 . . 2 . . . A 23 GLN HG2 . 25424 1 98 . 1 1 23 23 GLN HG3 H 1 0.845 . . 2 . . . A 23 GLN HG3 . 25424 1 99 . 1 1 23 23 GLN HE21 H 1 9.038 . . 2 . . . A 23 GLN HE21 . 25424 1 100 . 1 1 25 25 GLY H H 1 8.619 . . 1 . . . A 25 GLY H . 25424 1 101 . 1 1 25 25 GLY HA2 H 1 4.205 . . 2 . . . A 25 GLY HA2 . 25424 1 102 . 1 1 25 25 GLY HA3 H 1 3.978 . . 2 . . . A 25 GLY HA3 . 25424 1 103 . 1 1 26 26 SER H H 1 8.733 . . 1 . . . A 26 SER H . 25424 1 104 . 1 1 26 26 SER HA H 1 4.420 . . 1 . . . A 26 SER HA . 25424 1 105 . 1 1 26 26 SER HB2 H 1 3.983 . . 2 . . . A 26 SER HB2 . 25424 1 106 . 1 1 27 27 THR H H 1 7.909 . . 1 . . . A 27 THR H . 25424 1 107 . 1 1 27 27 THR HA H 1 3.730 . . 1 . . . A 27 THR HA . 25424 1 108 . 1 1 27 27 THR HG21 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 109 . 1 1 27 27 THR HG22 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 110 . 1 1 27 27 THR HG23 H 1 1.085 . . 1 . . . A 27 THR HG21 . 25424 1 111 . 1 1 28 28 TYR H H 1 8.213 . . 1 . . . A 28 TYR H . 25424 1 112 . 1 1 28 28 TYR HA H 1 4.720 . . 1 . . . A 28 TYR HA . 25424 1 113 . 1 1 28 28 TYR HB2 H 1 2.909 . . 2 . . . A 28 TYR HB2 . 25424 1 114 . 1 1 28 28 TYR HB3 H 1 2.613 . . 2 . . . A 28 TYR HB3 . 25424 1 115 . 1 1 28 28 TYR HD2 H 1 6.782 . . 3 . . . A 28 TYR HD2 . 25424 1 116 . 1 1 28 28 TYR HE2 H 1 6.628 . . 3 . . . A 28 TYR HE2 . 25424 1 117 . 1 1 29 29 ARG H H 1 6.694 . . 1 . . . A 29 ARG H . 25424 1 118 . 1 1 29 29 ARG HB2 H 1 1.899 . . 2 . . . A 29 ARG HB2 . 25424 1 119 . 1 1 29 29 ARG HB3 H 1 1.561 . . 2 . . . A 29 ARG HB3 . 25424 1 120 . 1 1 29 29 ARG HG2 H 1 1.430 . . 2 . . . A 29 ARG HG2 . 25424 1 121 . 1 1 29 29 ARG HG3 H 1 1.563 . . 2 . . . A 29 ARG HG3 . 25424 1 122 . 1 1 29 29 ARG HD2 H 1 2.530 . . 2 . . . A 29 ARG HD2 . 25424 1 123 . 1 1 29 29 ARG HD3 H 1 2.275 . . 2 . . . A 29 ARG HD3 . 25424 1 124 . 1 1 29 29 ARG HE H 1 6.696 . . 1 . . . A 29 ARG HE . 25424 1 125 . 1 1 30 30 LEU H H 1 8.720 . . 1 . . . A 30 LEU H . 25424 1 126 . 1 1 30 30 LEU HA H 1 4.643 . . 1 . . . A 30 LEU HA . 25424 1 127 . 1 1 30 30 LEU HB2 H 1 1.656 . . 2 . . . A 30 LEU HB2 . 25424 1 128 . 1 1 30 30 LEU HD11 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 129 . 1 1 30 30 LEU HD12 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 130 . 1 1 30 30 LEU HD13 H 1 0.870 . . 4 . . . A 30 LEU HD11 . 25424 1 131 . 1 1 31 31 CYS H H 1 8.772 . . 1 . . . A 31 CYS H . 25424 1 132 . 1 1 31 31 CYS HA H 1 5.482 . . 1 . . . A 31 CYS HA . 25424 1 133 . 1 1 31 31 CYS HB2 H 1 2.767 . . 2 . . . A 31 CYS HB1 . 25424 1 134 . 1 1 31 31 CYS HB3 H 1 3.234 . . 2 . . . A 31 CYS HB3 . 25424 1 135 . 1 1 32 32 CYS H H 1 9.400 . . 1 . . . A 32 CYS H . 25424 1 136 . 1 1 32 32 CYS HA H 1 5.476 . . 1 . . . A 32 CYS HA . 25424 1 137 . 1 1 32 32 CYS HB2 H 1 3.079 . . 2 . . . A 32 CYS HB2 . 25424 1 138 . 1 1 32 32 CYS HB3 H 1 2.848 . . 2 . . . A 32 CYS HB3 . 25424 1 139 . 1 1 33 33 ARG H H 1 8.718 . . 1 . . . A 33 ARG H . 25424 1 140 . 1 1 33 33 ARG HA H 1 4.514 . . 1 . . . A 33 ARG HA . 25424 1 141 . 1 1 33 33 ARG HB2 H 1 1.911 . . 2 . . . A 33 ARG HB2 . 25424 1 142 . 1 1 33 33 ARG HD2 H 1 3.169 . . 2 . . . A 33 ARG HD1 . 25424 1 143 . 1 1 34 34 ARG H H 1 8.415 . . 1 . . . A 34 ARG H . 25424 1 144 . 1 1 34 34 ARG HA H 1 3.992 . . 1 . . . A 34 ARG HA . 25424 1 145 . 1 1 34 34 ARG HB2 H 1 1.718 . . 2 . . . A 34 ARG HB2 . 25424 1 146 . 1 1 34 34 ARG HB3 H 1 1.632 . . 2 . . . A 34 ARG HB3 . 25424 1 147 . 1 1 34 34 ARG HG2 H 1 1.518 . . 2 . . . A 34 ARG HG2 . 25424 1 148 . 1 1 34 34 ARG HD2 H 1 3.083 . . 2 . . . A 34 ARG HD1 . 25424 1 stop_ save_