data_6169 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6169 _Entry.Title ; Structures of antimicrobial hexapeptides bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-02 _Entry.Accession_date 2004-04-02 _Entry.Last_release_date 2004-04-02 _Entry.Original_release_date 2004-04-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Appelt . . . . 6169 2 J. Soderhall . A. . . 6169 3 M. Bienert . . . . 6169 4 M. Dathe . . . . 6169 5 P. Schmieder . . . . 6169 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6169 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 52 6169 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 . . 2005-09-09 . original BMRB . 6169 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6168 'cyclic hexapeptide RR(NAL)(NAL)RF' 6169 BMRB 6170 'cyclic hexapeptide RRYYRF' 6169 PDB 1SKK 'BMRB Entry Tracking System' 6169 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6169 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16075425 _Citation.Full_citation . _Citation.Title ; Structure of the Antimicrobial, Cationic Hexapeptide Cyclo(RRWWRF) and Its Analogues in Solution and Bound to Detergent Micelles ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemBioChem _Citation.Journal_name_full . _Citation.Journal_volume 6 _Citation.Journal_issue 9 _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 1654 _Citation.Page_last 1662 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 C. Appelt . . . . 6169 1 2 A. Wessolowski . . . . 6169 1 3 J. Soderhall . A. . . 6169 1 4 M. Dathe . . . . 6169 1 5 P. Schmieder . . . . 6169 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 6169 1 'cyclic peptide' 6169 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyclic_hexapeptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyclic_hexapeptide _Assembly.Entry_ID 6169 _Assembly.ID 1 _Assembly.Name 'cyclic hexapeptide KKWWKF' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6169 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'cyclic hexapeptide KKWWKF' 1 $cyclic_hexapeptide . . . native . . . . . 6169 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 peptide single . 1 . 1 LYS 1 1 N . 1 . 1 PHE 6 6 C . . . . . . . . . . . . 6169 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SKK . . . . . . 6169 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cyclic hexapeptide KKWWKF' abbreviation 6169 1 'cyclic hexapeptide KKWWKF' system 6169 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyclic_hexapeptide _Entity.Sf_category entity _Entity.Sf_framecode cyclic_hexapeptide _Entity.Entry_ID 6169 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cyclic hexapeptide KKWWKF' _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 ; KKWWKF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cyclic hexapeptide KKWWKF' abbreviation 6169 1 'cyclic hexapeptide KKWWKF' common 6169 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 LYS . 6169 1 2 2 LYS . 6169 1 3 3 TRP . 6169 1 4 4 TRP . 6169 1 5 5 LYS . 6169 1 6 6 PHE . 6169 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 . LYS 1 1 6169 1 . LYS 2 2 6169 1 . TRP 3 3 6169 1 . TRP 4 4 6169 1 . LYS 5 5 6169 1 . PHE 6 6 6169 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 6169 _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 $cyclic_hexapeptide . . . . . . . . . . . . . . . . . . . . . . . . . 6169 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 6169 _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 $cyclic_hexapeptide . 'chemical synthesis' . . . . . . . . . . . . . . . . 6169 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6169 _Sample.ID 1 _Sample.Type micelles _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 'cyclic hexapeptide KKWWKF' . . . 1 $cyclic_hexapeptide . . 2.5 . . mM . . . . 6169 1 2 'D38 dodecyl phosphocholine' . . . . . . . 50 . . mM . . . . 6169 1 3 H2O . . . . . . . 90 . . % . . . . 6169 1 4 D2O . . . . . . . 10 . . % . . . . 6169 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6169 _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 6.3 . pH 6169 1 pressure 1 . atm 6169 1 temperature 300 . K 6169 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6169 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.6 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6169 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 6169 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.1 _Software.DOI . _Software.Details 'Goddard, T.D. and Kneller, D.G.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6169 2 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6169 _Software.ID 3 _Software.Type . _Software.Name AMBER _Software.Version 6 _Software.DOI . _Software.Details 'Case, D.A. et al' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution, refinement' 6169 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6169 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6169 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 600 . . . 6169 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 6169 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6169 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6169 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6169 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6169 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . ppm . . . . . . . . . 6169 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' 1 $sample_1 . 6169 1 2 '2D TOCSY' 1 $sample_1 . 6169 1 3 DQF-COSY 1 $sample_1 . 6169 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 3.928 0.001 . 1 . . . . . 1 . . . 6169 1 2 . 1 1 1 1 LYS HB2 H 1 1.865 0.007 . 1 . . . . . 1 . . . 6169 1 3 . 1 1 1 1 LYS HB3 H 1 1.965 0.005 . 1 . . . . . 1 . . . 6169 1 4 . 1 1 1 1 LYS HD2 H 1 1.716 0.006 . 1 . . . . . 1 . . . 6169 1 5 . 1 1 1 1 LYS HE2 H 1 3.005 0.004 . 1 . . . . . 1 . . . 6169 1 6 . 1 1 1 1 LYS HG2 H 1 1.446 0.005 . 2 . . . . . 1 . . . 6169 1 7 . 1 1 1 1 LYS HG3 H 1 1.381 0.003 . 2 . . . . . 1 . . . 6169 1 8 . 1 1 1 1 LYS H H 1 8.860 0.001 . 1 . . . . . 1 . . . 6169 1 9 . 1 1 2 2 LYS HA H 1 4.306 0.003 . 1 . . . . . 2 . . . 6169 1 10 . 1 1 2 2 LYS HB2 H 1 1.834 0.004 . 1 . . . . . 2 . . . 6169 1 11 . 1 1 2 2 LYS HB3 H 1 1.649 0.004 . 1 . . . . . 2 . . . 6169 1 12 . 1 1 2 2 LYS HD2 H 1 1.667 0.006 . 1 . . . . . 2 . . . 6169 1 13 . 1 1 2 2 LYS HE2 H 1 2.950 0.003 . 1 . . . . . 2 . . . 6169 1 14 . 1 1 2 2 LYS HG2 H 1 1.356 0.001 . 2 . . . . . 2 . . . 6169 1 15 . 1 1 2 2 LYS HG3 H 1 1.278 0.005 . 2 . . . . . 2 . . . 6169 1 16 . 1 1 2 2 LYS H H 1 8.523 0.002 . 1 . . . . . 2 . . . 6169 1 17 . 1 1 3 3 TRP HA H 1 4.687 0.001 . 1 . . . . . 3 . . . 6169 1 18 . 1 1 3 3 TRP HB2 H 1 3.269 0.003 . 1 . . . . . 3 . . . 6169 1 19 . 1 1 3 3 TRP HB3 H 1 3.414 0.003 . 1 . . . . . 3 . . . 6169 1 20 . 1 1 3 3 TRP HD1 H 1 7.368 0.003 . 1 . . . . . 3 . . . 6169 1 21 . 1 1 3 3 TRP HE1 H 1 10.624 0.002 . 1 . . . . . 3 . . . 6169 1 22 . 1 1 3 3 TRP HE3 H 1 7.725 0.002 . 1 . . . . . 3 . . . 6169 1 23 . 1 1 3 3 TRP HH2 H 1 7.050 0.006 . 1 . . . . . 3 . . . 6169 1 24 . 1 1 3 3 TRP H H 1 7.419 0.002 . 1 . . . . . 3 . . . 6169 1 25 . 1 1 3 3 TRP HZ2 H 1 7.360 0.003 . 1 . . . . . 3 . . . 6169 1 26 . 1 1 3 3 TRP HZ3 H 1 7.108 0.003 . 1 . . . . . 3 . . . 6169 1 27 . 1 1 4 4 TRP HA H 1 4.186 0.003 . 1 . . . . . 4 . . . 6169 1 28 . 1 1 4 4 TRP HB2 H 1 2.337 0.001 . 1 . . . . . 4 . . . 6169 1 29 . 1 1 4 4 TRP HB3 H 1 3.049 0.002 . 1 . . . . . 4 . . . 6169 1 30 . 1 1 4 4 TRP HD1 H 1 7.237 0.002 . 1 . . . . . 4 . . . 6169 1 31 . 1 1 4 4 TRP HE1 H 1 10.869 0.001 . 1 . . . . . 4 . . . 6169 1 32 . 1 1 4 4 TRP HE3 H 1 7.324 0.002 . 1 . . . . . 4 . . . 6169 1 33 . 1 1 4 4 TRP HH2 H 1 7.084 0.004 . 1 . . . . . 4 . . . 6169 1 34 . 1 1 4 4 TRP H H 1 8.941 0.002 . 1 . . . . . 4 . . . 6169 1 35 . 1 1 4 4 TRP HZ2 H 1 7.436 0.003 . 1 . . . . . 4 . . . 6169 1 36 . 1 1 4 4 TRP HZ3 H 1 7.005 0.004 . 1 . . . . . 4 . . . 6169 1 37 . 1 1 5 5 LYS HA H 1 3.824 0.002 . 1 . . . . . 5 . . . 6169 1 38 . 1 1 5 5 LYS HB2 H 1 0.256 0.006 . 1 . . . . . 5 . . . 6169 1 39 . 1 1 5 5 LYS HB3 H 1 1.326 0.003 . 1 . . . . . 5 . . . 6169 1 40 . 1 1 5 5 LYS HD2 H 1 1.039 0.008 . 2 . . . . . 5 . . . 6169 1 41 . 1 1 5 5 LYS HD3 H 1 0.811 0.005 . 2 . . . . . 5 . . . 6169 1 42 . 1 1 5 5 LYS HE2 H 1 2.585 0.003 . 2 . . . . . 5 . . . 6169 1 43 . 1 1 5 5 LYS HE3 H 1 2.459 0.003 . 2 . . . . . 5 . . . 6169 1 44 . 1 1 5 5 LYS HG2 H 1 0.025 0.002 . 2 . . . . . 5 . . . 6169 1 45 . 1 1 5 5 LYS HG3 H 1 -0.227 0.003 . 2 . . . . . 5 . . . 6169 1 46 . 1 1 5 5 LYS H H 1 6.223 0.003 . 1 . . . . . 5 . . . 6169 1 47 . 1 1 6 6 PHE HA H 1 4.695 0.000 . 1 . . . . . 6 . . . 6169 1 48 . 1 1 6 6 PHE HB2 H 1 3.185 0.004 . 1 . . . . . 6 . . . 6169 1 49 . 1 1 6 6 PHE HB3 H 1 3.641 0.002 . 1 . . . . . 6 . . . 6169 1 50 . 1 1 6 6 PHE HD1 H 1 7.349 0.005 . 1 . . . . . 6 . . . 6169 1 51 . 1 1 6 6 PHE HE1 H 1 7.235 0.001 . 1 . . . . . 6 . . . 6169 1 52 . 1 1 6 6 PHE H H 1 8.315 0.002 . 1 . . . . . 6 . . . 6169 1 stop_ save_