data_15359 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15359 _Entry.Title ; Solution structure of arenicin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-02 _Entry.Accession_date 2007-07-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Igor Jakovkin . B. . 15359 2 Oliver Hecht . . . 15359 3 Christoph Gelhaus . . . 15359 4 Anna Krasnosdembskaya . D. . 15359 5 Henning Fedders . . . 15359 6 Matthias Leippe . . . 15359 7 Joachim Groetzinger . . . 15359 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Christian-Albrechts-Universitaet in Kiel, Germany' . 15359 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15359 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 143 15359 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 . . 2010-05-26 2007-07-02 update BMRB 'update entity name' 15359 1 . . 2008-06-25 2007-07-02 original author 'original release' 15359 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JSB 'BMRB Entry Tracking System' 15359 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15359 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17935487 _Citation.Full_citation . _Citation.Title 'Structure and mode of action of the antimicrobial peptide arenicin' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full . _Citation.Journal_volume 410 _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 113 _Citation.Page_last 122 _Citation.Year 2008 _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 J. Andra . . . 15359 1 2 Igor Jakovkin . B. . 15359 1 3 J. Groetzinger . . . 15359 1 4 Oliver Hecht . . . 15359 1 5 Anna Krasnosdembskaya . D. . 15359 1 6 T. Goldman . . . 15359 1 7 T. Gutsmann . . . 15359 1 8 Matthias Leippe . . . 15359 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15359 _Assembly.ID 1 _Assembly.Name 'arenicin monomer' _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 'arenicin monomer' 1 $entity A . yes native no no . . . 15359 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 entity 1 CYS 3 3 SG . 1 entity 1 CYS 20 20 SG . . . . . . . . . . 15359 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15359 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'arenicin monomer' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RWCVYAYVRVRGVLVRYRRC W ; _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 21 _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 2766.365 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2JSB . "Solution Structure Of Arenicin-1" . . . . . 100.00 21 100.00 100.00 1.27e-03 . . . . 15359 1 2 no GB AAV65142 . "preproarenicin-1 [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 9.78e-05 . . . . 15359 1 3 no SP Q5SC60 . "RecName: Full=Arenicin-1; Flags: Precursor [Arenicola marina]" . . . . . 100.00 202 100.00 100.00 9.78e-05 . . . . 15359 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 . ARG . 15359 1 2 . TRP . 15359 1 3 . CYS . 15359 1 4 . VAL . 15359 1 5 . TYR . 15359 1 6 . ALA . 15359 1 7 . TYR . 15359 1 8 . VAL . 15359 1 9 . ARG . 15359 1 10 . VAL . 15359 1 11 . ARG . 15359 1 12 . GLY . 15359 1 13 . VAL . 15359 1 14 . LEU . 15359 1 15 . VAL . 15359 1 16 . ARG . 15359 1 17 . TYR . 15359 1 18 . ARG . 15359 1 19 . ARG . 15359 1 20 . CYS . 15359 1 21 . TRP . 15359 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 . ARG 1 1 15359 1 . TRP 2 2 15359 1 . CYS 3 3 15359 1 . VAL 4 4 15359 1 . TYR 5 5 15359 1 . ALA 6 6 15359 1 . TYR 7 7 15359 1 . VAL 8 8 15359 1 . ARG 9 9 15359 1 . VAL 10 10 15359 1 . ARG 11 11 15359 1 . GLY 12 12 15359 1 . VAL 13 13 15359 1 . LEU 14 14 15359 1 . VAL 15 15 15359 1 . ARG 16 16 15359 1 . TYR 17 17 15359 1 . ARG 18 18 15359 1 . ARG 19 19 15359 1 . CYS 20 20 15359 1 . TRP 21 21 15359 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 15359 _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 $entity . 6344 organism . 'Arenicola marina' lugworm . . Eukaryota Metazoa Arenicola marina . . . . . . . . . . . . . . . . . . . . . 15359 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 15359 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15359 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15359 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 1.8 . . mg . . . . 15359 1 2 'acetic acid' [U-2H] . . . . . . 2 . . % . . . . 15359 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 15359 _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 15359 1 pressure 1 . atm 15359 1 temperature 283 . K 15359 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15359 _Software.ID 1 _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' . . 15359 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15359 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15359 _Software.ID 2 _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' . . 15359 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15359 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15359 _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' . . 15359 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15359 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 15359 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15359 _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 Varian INOVA . 600 . . . 15359 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 15359 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15359 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15359 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 15359 _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 . . . . . . . . . 15359 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 15359 _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 TOCSY' . . . 15359 1 2 '2D 1H-1H NOESY' . . . 15359 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 ARG HA H 1 4.058 . . 1 . . . . 1 ARG HA . 15359 1 2 . 1 1 1 1 ARG HB2 H 1 1.694 . . 2 . . . . 1 ARG HB1 . 15359 1 3 . 1 1 1 1 ARG HD2 H 1 2.996 . . 2 . . . . 1 ARG HD1 . 15359 1 4 . 1 1 1 1 ARG HE H 1 7.149 . . 1 . . . . 1 ARG HE . 15359 1 5 . 1 1 1 1 ARG HG2 H 1 1.456 . . 2 . . . . 1 ARG HG1 . 15359 1 6 . 1 1 2 2 TRP H H 1 8.553 . . 1 . . . . 2 TRP HN . 15359 1 7 . 1 1 2 2 TRP HA H 1 4.655 . . 1 . . . . 2 TRP HA . 15359 1 8 . 1 1 2 2 TRP HB2 H 1 2.643 . . 2 . . . . 2 TRP HB1 . 15359 1 9 . 1 1 2 2 TRP HB3 H 1 2.316 . . 2 . . . . 2 TRP HB2 . 15359 1 10 . 1 1 2 2 TRP HD1 H 1 6.844 . . 1 . . . . 2 TRP HD1 . 15359 1 11 . 1 1 2 2 TRP HE1 H 1 9.986 . . 2 . . . . 2 TRP HE1 . 15359 1 12 . 1 1 2 2 TRP HE3 H 1 7.369 . . 2 . . . . 2 TRP HE3 . 15359 1 13 . 1 1 2 2 TRP HH2 H 1 7.055 . . 1 . . . . 2 TRP HH2 . 15359 1 14 . 1 1 2 2 TRP HZ2 H 1 7.314 . . 2 . . . . 2 TRP HZ2 . 15359 1 15 . 1 1 3 3 CYS H H 1 7.998 . . 1 . . . . 3 CYS HN . 15359 1 16 . 1 1 3 3 CYS HA H 1 5.521 . . 1 . . . . 3 CYS HA . 15359 1 17 . 1 1 3 3 CYS HB2 H 1 2.656 . . 2 . . . . 3 CYS HB1 . 15359 1 18 . 1 1 3 3 CYS HB3 H 1 2.311 . . 2 . . . . 3 CYS HB2 . 15359 1 19 . 1 1 4 4 VAL H H 1 8.978 . . 1 . . . . 4 VAL HN . 15359 1 20 . 1 1 4 4 VAL HA H 1 4.398 . . 1 . . . . 4 VAL HA . 15359 1 21 . 1 1 4 4 VAL HB H 1 2.211 . . 1 . . . . 4 VAL HB . 15359 1 22 . 1 1 4 4 VAL HG11 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 23 . 1 1 4 4 VAL HG12 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 24 . 1 1 4 4 VAL HG13 H 1 1.008 . . 4 . . . . 4 VAL HG11 . 15359 1 25 . 1 1 4 4 VAL HG21 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 26 . 1 1 4 4 VAL HG22 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 27 . 1 1 4 4 VAL HG23 H 1 0.952 . . 4 . . . . 4 VAL HG21 . 15359 1 28 . 1 1 5 5 TYR H H 1 8.458 . . 1 . . . . 5 TYR HN . 15359 1 29 . 1 1 5 5 TYR HA H 1 5.087 . . 1 . . . . 5 TYR HA . 15359 1 30 . 1 1 5 5 TYR HB2 H 1 2.684 . . 2 . . . . 5 TYR HB1 . 15359 1 31 . 1 1 5 5 TYR HB3 H 1 2.443 . . 2 . . . . 5 TYR HB2 . 15359 1 32 . 1 1 5 5 TYR HD1 H 1 6.880 . . 2 . . . . 5 TYR HD1 . 15359 1 33 . 1 1 5 5 TYR HE1 H 1 6.657 . . 2 . . . . 5 TYR HE1 . 15359 1 34 . 1 1 6 6 ALA H H 1 8.823 . . 1 . . . . 6 ALA HN . 15359 1 35 . 1 1 6 6 ALA HA H 1 4.498 . . 1 . . . . 6 ALA HA . 15359 1 36 . 1 1 6 6 ALA HB1 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 37 . 1 1 6 6 ALA HB2 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 38 . 1 1 6 6 ALA HB3 H 1 1.032 . . 1 . . . . 6 ALA HB1 . 15359 1 39 . 1 1 7 7 TYR H H 1 8.512 . . 1 . . . . 7 TYR HN . 15359 1 40 . 1 1 7 7 TYR HA H 1 5.585 . . 1 . . . . 7 TYR HA . 15359 1 41 . 1 1 7 7 TYR HB2 H 1 2.735 . . 2 . . . . 7 TYR HB1 . 15359 1 42 . 1 1 7 7 TYR HB3 H 1 2.688 . . 2 . . . . 7 TYR HB2 . 15359 1 43 . 1 1 7 7 TYR HD1 H 1 6.918 . . 2 . . . . 7 TYR HD1 . 15359 1 44 . 1 1 7 7 TYR HE1 H 1 6.516 . . 2 . . . . 7 TYR HE1 . 15359 1 45 . 1 1 8 8 VAL H H 1 9.229 . . 1 . . . . 8 VAL HN . 15359 1 46 . 1 1 8 8 VAL HA H 1 4.500 . . 1 . . . . 8 VAL HA . 15359 1 47 . 1 1 8 8 VAL HB H 1 2.010 . . 1 . . . . 8 VAL HB . 15359 1 48 . 1 1 8 8 VAL HG11 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 49 . 1 1 8 8 VAL HG12 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 50 . 1 1 8 8 VAL HG13 H 1 0.833 . . 4 . . . . 8 VAL HG11 . 15359 1 51 . 1 1 8 8 VAL HG21 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 52 . 1 1 8 8 VAL HG22 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 53 . 1 1 8 8 VAL HG23 H 1 0.794 . . 4 . . . . 8 VAL HG21 . 15359 1 54 . 1 1 9 9 ARG H H 1 8.692 . . 1 . . . . 9 ARG HN . 15359 1 55 . 1 1 9 9 ARG HA H 1 4.490 . . 1 . . . . 9 ARG HA . 15359 1 56 . 1 1 9 9 ARG HB2 H 1 1.606 . . 2 . . . . 9 ARG HB1 . 15359 1 57 . 1 1 9 9 ARG HD2 H 1 3.000 . . 2 . . . . 9 ARG HD1 . 15359 1 58 . 1 1 9 9 ARG HE H 1 7.338 . . 1 . . . . 9 ARG HE . 15359 1 59 . 1 1 9 9 ARG HG2 H 1 1.302 . . 2 . . . . 9 ARG HG1 . 15359 1 60 . 1 1 10 10 VAL H H 1 9.249 . . 1 . . . . 10 VAL HN . 15359 1 61 . 1 1 10 10 VAL HA H 1 4.120 . . 1 . . . . 10 VAL HA . 15359 1 62 . 1 1 10 10 VAL HB H 1 1.917 . . 1 . . . . 10 VAL HB . 15359 1 63 . 1 1 10 10 VAL HG11 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 64 . 1 1 10 10 VAL HG12 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 65 . 1 1 10 10 VAL HG13 H 1 0.862 . . 4 . . . . 10 VAL HG11 . 15359 1 66 . 1 1 11 11 ARG H H 1 9.613 . . 1 . . . . 11 ARG HN . 15359 1 67 . 1 1 11 11 ARG HA H 1 3.808 . . 1 . . . . 11 ARG HA . 15359 1 68 . 1 1 11 11 ARG HB2 H 1 1.959 . . 2 . . . . 11 ARG HB1 . 15359 1 69 . 1 1 11 11 ARG HB3 H 1 1.831 . . 2 . . . . 11 ARG HB2 . 15359 1 70 . 1 1 11 11 ARG HD2 H 1 3.225 . . 2 . . . . 11 ARG HD1 . 15359 1 71 . 1 1 11 11 ARG HE H 1 7.238 . . 1 . . . . 11 ARG HE . 15359 1 72 . 1 1 11 11 ARG HG2 H 1 1.570 . . 2 . . . . 11 ARG HG1 . 15359 1 73 . 1 1 12 12 GLY H H 1 8.505 . . 1 . . . . 12 GLY HN . 15359 1 74 . 1 1 12 12 GLY HA2 H 1 4.188 . . 2 . . . . 12 GLY HA1 . 15359 1 75 . 1 1 12 12 GLY HA3 H 1 3.501 . . 2 . . . . 12 GLY HA2 . 15359 1 76 . 1 1 13 13 VAL H H 1 7.804 . . 1 . . . . 13 VAL HN . 15359 1 77 . 1 1 13 13 VAL HA H 1 4.205 . . 1 . . . . 13 VAL HA . 15359 1 78 . 1 1 13 13 VAL HB H 1 2.046 . . 1 . . . . 13 VAL HB . 15359 1 79 . 1 1 13 13 VAL HG11 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 80 . 1 1 13 13 VAL HG12 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 81 . 1 1 13 13 VAL HG13 H 1 0.870 . . 4 . . . . 13 VAL HG11 . 15359 1 82 . 1 1 14 14 LEU H H 1 8.690 . . 1 . . . . 14 LEU HN . 15359 1 83 . 1 1 14 14 LEU HA H 1 4.497 . . 1 . . . . 14 LEU HA . 15359 1 84 . 1 1 14 14 LEU HB2 H 1 1.477 . . 2 . . . . 14 LEU HB1 . 15359 1 85 . 1 1 14 14 LEU HD11 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 86 . 1 1 14 14 LEU HD12 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 87 . 1 1 14 14 LEU HD13 H 1 0.712 . . 4 . . . . 14 LEU HD11 . 15359 1 88 . 1 1 14 14 LEU HD21 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 89 . 1 1 14 14 LEU HD22 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 90 . 1 1 14 14 LEU HD23 H 1 0.654 . . 4 . . . . 14 LEU HD21 . 15359 1 91 . 1 1 15 15 VAL H H 1 9.423 . . 1 . . . . 15 VAL HN . 15359 1 92 . 1 1 15 15 VAL HA H 1 4.244 . . 1 . . . . 15 VAL HA . 15359 1 93 . 1 1 15 15 VAL HB H 1 2.080 . . 1 . . . . 15 VAL HB . 15359 1 94 . 1 1 15 15 VAL HG11 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 95 . 1 1 15 15 VAL HG12 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 96 . 1 1 15 15 VAL HG13 H 1 0.911 . . 4 . . . . 15 VAL HG11 . 15359 1 97 . 1 1 15 15 VAL HG21 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 98 . 1 1 15 15 VAL HG22 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 99 . 1 1 15 15 VAL HG23 H 1 0.808 . . 4 . . . . 15 VAL HG21 . 15359 1 100 . 1 1 16 16 ARG H H 1 8.491 . . 1 . . . . 16 ARG HN . 15359 1 101 . 1 1 16 16 ARG HA H 1 4.588 . . 1 . . . . 16 ARG HA . 15359 1 102 . 1 1 16 16 ARG HB2 H 1 1.640 . . 2 . . . . 16 ARG HB1 . 15359 1 103 . 1 1 16 16 ARG HB3 H 1 1.399 . . 2 . . . . 16 ARG HB2 . 15359 1 104 . 1 1 16 16 ARG HD2 H 1 2.716 . . 2 . . . . 16 ARG HD1 . 15359 1 105 . 1 1 16 16 ARG HD3 H 1 2.443 . . 2 . . . . 16 ARG HD2 . 15359 1 106 . 1 1 16 16 ARG HE H 1 6.670 . . 1 . . . . 16 ARG HE . 15359 1 107 . 1 1 16 16 ARG HG2 H 1 1.136 . . 2 . . . . 16 ARG HG1 . 15359 1 108 . 1 1 16 16 ARG HG3 H 1 0.861 . . 2 . . . . 16 ARG HG2 . 15359 1 109 . 1 1 17 17 TYR H H 1 9.263 . . 1 . . . . 17 TYR HN . 15359 1 110 . 1 1 17 17 TYR HA H 1 4.585 . . 1 . . . . 17 TYR HA . 15359 1 111 . 1 1 17 17 TYR HB2 H 1 2.856 . . 2 . . . . 17 TYR HB1 . 15359 1 112 . 1 1 17 17 TYR HD1 H 1 6.905 . . 2 . . . . 17 TYR HD1 . 15359 1 113 . 1 1 17 17 TYR HE1 H 1 6.704 . . 2 . . . . 17 TYR HE1 . 15359 1 114 . 1 1 18 18 ARG H H 1 8.666 . . 1 . . . . 18 ARG HN . 15359 1 115 . 1 1 18 18 ARG HA H 1 4.490 . . 1 . . . . 18 ARG HA . 15359 1 116 . 1 1 18 18 ARG HB2 H 1 1.638 . . 2 . . . . 18 ARG HB1 . 15359 1 117 . 1 1 18 18 ARG HB3 H 1 1.390 . . 2 . . . . 18 ARG HB2 . 15359 1 118 . 1 1 18 18 ARG HD2 H 1 2.852 . . 2 . . . . 18 ARG HD1 . 15359 1 119 . 1 1 18 18 ARG HE H 1 6.913 . . 1 . . . . 18 ARG HE . 15359 1 120 . 1 1 18 18 ARG HG2 H 1 1.211 . . 2 . . . . 18 ARG HG1 . 15359 1 121 . 1 1 18 18 ARG HG3 H 1 0.946 . . 2 . . . . 18 ARG HG2 . 15359 1 122 . 1 1 19 19 ARG H H 1 8.824 . . 1 . . . . 19 ARG HN . 15359 1 123 . 1 1 19 19 ARG HA H 1 4.501 . . 1 . . . . 19 ARG HA . 15359 1 124 . 1 1 19 19 ARG HB2 H 1 1.628 . . 2 . . . . 19 ARG HB1 . 15359 1 125 . 1 1 19 19 ARG HB3 H 1 1.458 . . 2 . . . . 19 ARG HB2 . 15359 1 126 . 1 1 19 19 ARG HD2 H 1 3.042 . . 2 . . . . 19 ARG HD1 . 15359 1 127 . 1 1 19 19 ARG HD3 H 1 2.970 . . 2 . . . . 19 ARG HD2 . 15359 1 128 . 1 1 19 19 ARG HE H 1 6.946 . . 1 . . . . 19 ARG HE . 15359 1 129 . 1 1 19 19 ARG HG2 H 1 1.310 . . 2 . . . . 19 ARG HG1 . 15359 1 130 . 1 1 20 20 CYS H H 1 8.529 . . 1 . . . . 20 CYS HN . 15359 1 131 . 1 1 20 20 CYS HA H 1 5.738 . . 1 . . . . 20 CYS HA . 15359 1 132 . 1 1 20 20 CYS HB2 H 1 2.843 . . 2 . . . . 20 CYS HB1 . 15359 1 133 . 1 1 20 20 CYS HB3 H 1 2.696 . . 2 . . . . 20 CYS HB2 . 15359 1 134 . 1 1 21 21 TRP H H 1 9.028 . . 1 . . . . 21 TRP HN . 15359 1 135 . 1 1 21 21 TRP HA H 1 4.629 . . 1 . . . . 21 TRP HA . 15359 1 136 . 1 1 21 21 TRP HB2 H 1 3.258 . . 2 . . . . 21 TRP HB1 . 15359 1 137 . 1 1 21 21 TRP HB3 H 1 3.068 . . 2 . . . . 21 TRP HB2 . 15359 1 138 . 1 1 21 21 TRP HD1 H 1 7.118 . . 1 . . . . 21 TRP HD1 . 15359 1 139 . 1 1 21 21 TRP HE1 H 1 9.872 . . 2 . . . . 21 TRP HE1 . 15359 1 140 . 1 1 21 21 TRP HE3 H 1 7.199 . . 2 . . . . 21 TRP HE3 . 15359 1 141 . 1 1 21 21 TRP HH2 H 1 6.868 . . 1 . . . . 21 TRP HH2 . 15359 1 142 . 1 1 21 21 TRP HZ2 H 1 7.203 . . 2 . . . . 21 TRP HZ2 . 15359 1 143 . 1 1 21 21 TRP HZ3 H 1 7.012 . . 2 . . . . 21 TRP HZ3 . 15359 1 stop_ save_