data_15099 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15099 _Entry.Title ; Solution structure of CM15 in DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-10 _Entry.Accession_date 2007-01-10 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Michal Respondek . . . 15099 2 Tobias Madl . . . 15099 3 Christoph Goebl . . . 15099 4 Regina Golser . . . 15099 5 Klaus Zangger . . . 15099 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' . 15099 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID antimicrobial . 15099 'DPC micelle' . 15099 NMR . 15099 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15099 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 15099 '1H chemical shifts' 80 15099 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 . . 2008-07-01 2007-01-10 update BMRB 'complete entry citation' 15099 1 . . 2007-09-12 2007-01-10 original author 'original release' 15099 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JMY 'BMRB Entry Tracking System' 15099 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15099 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17397158 _Citation.Full_citation . _Citation.Title 'Mapping the orientation of helices in micelle-bound peptides by paramagnetic relaxation waves' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 129 _Citation.Journal_issue 16 _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 5228 _Citation.Page_last 5234 _Citation.Year 2007 _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 Michal Respondek . . . 15099 1 2 Tobias Madl . . . 15099 1 3 Christoph Goebl . . . 15099 1 4 Regina Golser . . . 15099 1 5 Klaus Zangger . . . 15099 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15099 _Assembly.ID 1 _Assembly.Name 'CM15 in DPC micelles' _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 . _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 CM15 1 $CM15 A . yes native no no . . . 15099 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CM15 _Entity.Sf_category entity _Entity.Sf_framecode CM15 _Entity.Entry_ID 15099 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CM15 _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 KWKLFKKIGAVLKVL _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1776.343 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . LYS . 15099 1 2 . TRP . 15099 1 3 . LYS . 15099 1 4 . LEU . 15099 1 5 . PHE . 15099 1 6 . LYS . 15099 1 7 . LYS . 15099 1 8 . ILE . 15099 1 9 . GLY . 15099 1 10 . ALA . 15099 1 11 . VAL . 15099 1 12 . LEU . 15099 1 13 . LYS . 15099 1 14 . VAL . 15099 1 15 . LEU . 15099 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 15099 1 . TRP 2 2 15099 1 . LYS 3 3 15099 1 . LEU 4 4 15099 1 . PHE 5 5 15099 1 . LYS 6 6 15099 1 . LYS 7 7 15099 1 . ILE 8 8 15099 1 . GLY 9 9 15099 1 . ALA 10 10 15099 1 . VAL 11 11 15099 1 . LEU 12 12 15099 1 . LYS 13 13 15099 1 . VAL 14 14 15099 1 . LEU 15 15 15099 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 15099 _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 $CM15 . . 'no natural source' . Synthetic . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15099 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 15099 _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 $CM15 . 'chemical synthesis' 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15099 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15099 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CM15 'natural abundance' . . 1 $CM15 . . 1.7 . . mM . . . . 15099 1 2 DPC [U-2H] . . . . . . 100 . . mM . . . . 15099 1 3 KPi 'natural abundance' . . . . . . 50 . . mM . . . . 15099 1 4 'Sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 15099 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 15099 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 100 mM deuterated DPC (dodecylphosphocholine) ; 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' 0.15 . M 15099 1 pH 5.0 . pH 15099 1 pressure 1 . atm 15099 1 temperature 305 . K 15099 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15099 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15099 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15099 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 15099 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 15099 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 15099 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 15099 _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 . . . . . . . . . . . . . . . . 15099 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 3 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 4 HNCACO yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 5 '2D 1H-15N HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 6 '3D CCH-TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 7 '3D HNCA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 8 '3D HBHACANH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 9 '3D 1H-13C NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 10 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 11 '3D HNCOCA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 12 '3D HCCH-COSY arom' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 13 '3D 1H-13C NOESY-HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 14 '3D CCCONH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 15 '3D HNCOCACB' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 16 '3D HCCH-COSY RD1' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 17 '3D HNCO' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 18 '3D HNHA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 19 '3D HCCH-COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 20 '3D HBHACACONH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 21 '3D HNCACB' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 22 '3D CBCACONH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 23 '3D 1H-15N NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 1 24 '3D HCCCONH TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15099 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 15099 _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 C 13 DSS 'methyl carbons' . . . . ppm 0.0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 15099 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 15099 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 15099 _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' . . . 15099 1 3 '2D 1H-13C HSQC' . . . 15099 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 LYS H H 1 8.712 . . 1 . . . . 1 LYS HN . 15099 1 2 . 1 1 1 1 LYS HA H 1 3.870 . . 1 . . . . 1 LYS HA . 15099 1 3 . 1 1 1 1 LYS HB2 H 1 1.584 . . 2 . . . . 1 LYS HB1 . 15099 1 4 . 1 1 1 1 LYS HG2 H 1 1.207 . . 2 . . . . 1 LYS HG1 . 15099 1 5 . 1 1 1 1 LYS HD2 H 1 1.557 . . 2 . . . . 1 LYS HD1 . 15099 1 6 . 1 1 1 1 LYS HE2 H 1 2.818 . . 2 . . . . 1 LYS HE1 . 15099 1 7 . 1 1 1 1 LYS CA C 13 58.00 . . 1 . . . . 1 LYS CA . 15099 1 8 . 1 1 1 1 LYS CB C 13 28.10 . . 1 . . . . 1 LYS CB . 15099 1 9 . 1 1 2 2 TRP H H 1 8.394 . . 1 . . . . 2 TRP HN . 15099 1 10 . 1 1 2 2 TRP HA H 1 4.760 . . 1 . . . . 2 TRP HA . 15099 1 11 . 1 1 2 2 TRP HB2 H 1 3.312 . . 2 . . . . 2 TRP HB1 . 15099 1 12 . 1 1 2 2 TRP HD1 H 1 7.341 . . 1 . . . . 2 TRP HD1 . 15099 1 13 . 1 1 2 2 TRP HE1 H 1 10.653 . . 1 . . . . 2 TRP HE1 . 15099 1 14 . 1 1 2 2 TRP HE3 H 1 7.497 . . 1 . . . . 2 TRP HE3 . 15099 1 15 . 1 1 2 2 TRP HZ2 H 1 7.509 . . 1 . . . . 2 TRP HZ2 . 15099 1 16 . 1 1 2 2 TRP HZ3 H 1 6.837 . . 1 . . . . 2 TRP HZ3 . 15099 1 17 . 1 1 2 2 TRP HH2 H 1 7.074 . . 1 . . . . 2 TRP HH2 . 15099 1 18 . 1 1 2 2 TRP CB C 13 27.80 . . 1 . . . . 2 TRP CB . 15099 1 19 . 1 1 3 3 LYS H H 1 7.804 . . 1 . . . . 3 LYS HN . 15099 1 20 . 1 1 3 3 LYS HA H 1 3.905 . . 1 . . . . 3 LYS HA . 15099 1 21 . 1 1 3 3 LYS HB2 H 1 1.995 . . 2 . . . . 3 LYS HB1 . 15099 1 22 . 1 1 3 3 LYS CA C 13 58.00 . . 1 . . . . 3 LYS CA . 15099 1 23 . 1 1 3 3 LYS CB C 13 31.10 . . 1 . . . . 3 LYS CB . 15099 1 24 . 1 1 4 4 LEU H H 1 7.864 . . 1 . . . . 4 LEU HN . 15099 1 25 . 1 1 4 4 LEU HA H 1 4.049 . . 1 . . . . 4 LEU HA . 15099 1 26 . 1 1 4 4 LEU HB2 H 1 1.670 . . 2 . . . . 4 LEU HB1 . 15099 1 27 . 1 1 4 4 LEU HG H 1 1.651 . . 1 . . . . 4 LEU HG . 15099 1 28 . 1 1 4 4 LEU HD11 H 1 0.834 . . 2 . . . . 4 LEU HD1 . 15099 1 29 . 1 1 4 4 LEU HD12 H 1 0.834 . . 2 . . . . 4 LEU HD1 . 15099 1 30 . 1 1 4 4 LEU HD13 H 1 0.834 . . 2 . . . . 4 LEU HD1 . 15099 1 31 . 1 1 4 4 LEU CA C 13 56.80 . . 1 . . . . 4 LEU CA . 15099 1 32 . 1 1 4 4 LEU CB C 13 40.40 . . 1 . . . . 4 LEU CB . 15099 1 33 . 1 1 5 5 PHE H H 1 8.154 . . 1 . . . . 5 PHE HN . 15099 1 34 . 1 1 5 5 PHE HA H 1 4.184 . . 1 . . . . 5 PHE HA . 15099 1 35 . 1 1 5 5 PHE HB2 H 1 3.155 . . 2 . . . . 5 PHE HB1 . 15099 1 36 . 1 1 5 5 PHE HD1 H 1 7.069 . . 1 . . . . 5 PHE HD1 . 15099 1 37 . 1 1 5 5 PHE CA C 13 60.50 . . 1 . . . . 5 PHE CA . 15099 1 38 . 1 1 5 5 PHE CB C 13 37.10 . . 1 . . . . 5 PHE CB . 15099 1 39 . 1 1 6 6 LYS H H 1 8.033 . . 1 . . . . 6 LYS HN . 15099 1 40 . 1 1 6 6 LYS HA H 1 3.931 . . 1 . . . . 6 LYS HA . 15099 1 41 . 1 1 6 6 LYS HB2 H 1 1.846 . . 2 . . . . 6 LYS HB1 . 15099 1 42 . 1 1 6 6 LYS HG2 H 1 1.389 . . 2 . . . . 6 LYS HG1 . 15099 1 43 . 1 1 6 6 LYS CA C 13 58.20 . . 1 . . . . 6 LYS CA . 15099 1 44 . 1 1 6 6 LYS CB C 13 31.10 . . 1 . . . . 6 LYS CB . 15099 1 45 . 1 1 7 7 LYS H H 1 7.745 . . 1 . . . . 7 LYS HN . 15099 1 46 . 1 1 7 7 LYS HA H 1 4.170 . . 1 . . . . 7 LYS HA . 15099 1 47 . 1 1 7 7 LYS HB2 H 1 1.899 . . 2 . . . . 7 LYS HB1 . 15099 1 48 . 1 1 7 7 LYS HG2 H 1 1.658 . . 2 . . . . 7 LYS HG1 . 15099 1 49 . 1 1 7 7 LYS HE2 H 1 2.912 . . 2 . . . . 7 LYS HE1 . 15099 1 50 . 1 1 7 7 LYS CA C 13 57.50 . . 1 . . . . 7 LYS CA . 15099 1 51 . 1 1 8 8 ILE H H 1 8.069 . . 1 . . . . 8 ILE HN . 15099 1 52 . 1 1 8 8 ILE HA H 1 3.672 . . 1 . . . . 8 ILE HA . 15099 1 53 . 1 1 8 8 ILE HB H 1 1.833 . . 1 . . . . 8 ILE HB . 15099 1 54 . 1 1 8 8 ILE HG12 H 1 0.845 . . 2 . . . . 8 ILE HG11 . 15099 1 55 . 1 1 8 8 ILE HD11 H 1 0.776 . . 1 . . . . 8 ILE HD1 . 15099 1 56 . 1 1 8 8 ILE HD12 H 1 0.776 . . 1 . . . . 8 ILE HD1 . 15099 1 57 . 1 1 8 8 ILE HD13 H 1 0.776 . . 1 . . . . 8 ILE HD1 . 15099 1 58 . 1 1 8 8 ILE CA C 13 63.70 . . 1 . . . . 8 ILE CA . 15099 1 59 . 1 1 8 8 ILE CB C 13 36.80 . . 1 . . . . 8 ILE CB . 15099 1 60 . 1 1 9 9 GLY H H 1 8.409 . . 1 . . . . 9 GLY HN . 15099 1 61 . 1 1 9 9 GLY HA2 H 1 3.670 . . 2 . . . . 9 GLY HA1 . 15099 1 62 . 1 1 9 9 GLY CA C 13 46.50 . . 1 . . . . 9 GLY CA . 15099 1 63 . 1 1 10 10 ALA H H 1 7.769 . . 1 . . . . 10 ALA HN . 15099 1 64 . 1 1 10 10 ALA HA H 1 4.105 . . 1 . . . . 10 ALA HA . 15099 1 65 . 1 1 10 10 ALA HB1 H 1 1.518 . . 1 . . . . 10 ALA HB . 15099 1 66 . 1 1 10 10 ALA HB2 H 1 1.518 . . 1 . . . . 10 ALA HB . 15099 1 67 . 1 1 10 10 ALA HB3 H 1 1.518 . . 1 . . . . 10 ALA HB . 15099 1 68 . 1 1 10 10 ALA CA C 13 53.80 . . 1 . . . . 10 ALA CA . 15099 1 69 . 1 1 10 10 ALA CB C 13 17.40 . . 1 . . . . 10 ALA CB . 15099 1 70 . 1 1 11 11 VAL H H 1 7.681 . . 1 . . . . 11 VAL HN . 15099 1 71 . 1 1 11 11 VAL HA H 1 3.755 . . 1 . . . . 11 VAL HA . 15099 1 72 . 1 1 11 11 VAL HB H 1 2.260 . . 1 . . . . 11 VAL HB . 15099 1 73 . 1 1 11 11 VAL HG11 H 1 0.994 . . 2 . . . . 11 VAL HG1 . 15099 1 74 . 1 1 11 11 VAL HG12 H 1 0.994 . . 2 . . . . 11 VAL HG1 . 15099 1 75 . 1 1 11 11 VAL HG13 H 1 0.994 . . 2 . . . . 11 VAL HG1 . 15099 1 76 . 1 1 11 11 VAL CA C 13 64.40 . . 1 . . . . 11 VAL CA . 15099 1 77 . 1 1 11 11 VAL CB C 13 30.80 . . 1 . . . . 11 VAL CB . 15099 1 78 . 1 1 12 12 LEU H H 1 8.055 . . 1 . . . . 12 LEU HN . 15099 1 79 . 1 1 12 12 LEU HA H 1 3.966 . . 1 . . . . 12 LEU HA . 15099 1 80 . 1 1 12 12 LEU HB2 H 1 1.980 . . 2 . . . . 12 LEU HB1 . 15099 1 81 . 1 1 12 12 LEU HD11 H 1 0.813 . . 2 . . . . 12 LEU HD1 . 15099 1 82 . 1 1 12 12 LEU HD12 H 1 0.813 . . 2 . . . . 12 LEU HD1 . 15099 1 83 . 1 1 12 12 LEU HD13 H 1 0.813 . . 2 . . . . 12 LEU HD1 . 15099 1 84 . 1 1 12 12 LEU CA C 13 56.50 . . 1 . . . . 12 LEU CA . 15099 1 85 . 1 1 13 13 LYS H H 1 7.753 . . 1 . . . . 13 LYS HN . 15099 1 86 . 1 1 13 13 LYS HA H 1 3.961 . . 1 . . . . 13 LYS HA . 15099 1 87 . 1 1 13 13 LYS HB2 H 1 1.808 . . 2 . . . . 13 LYS HB1 . 15099 1 88 . 1 1 13 13 LYS HE2 H 1 2.919 . . 2 . . . . 13 LYS HE1 . 15099 1 89 . 1 1 13 13 LYS CA C 13 57.80 . . 1 . . . . 13 LYS CA . 15099 1 90 . 1 1 13 13 LYS CB C 13 31.10 . . 1 . . . . 13 LYS CB . 15099 1 91 . 1 1 14 14 VAL H H 1 7.337 . . 1 . . . . 14 VAL HN . 15099 1 92 . 1 1 14 14 VAL HA H 1 3.943 . . 1 . . . . 14 VAL HA . 15099 1 93 . 1 1 14 14 VAL HB H 1 2.258 . . 1 . . . . 14 VAL HB . 15099 1 94 . 1 1 14 14 VAL HG11 H 1 1.002 . . 2 . . . . 14 VAL HG1 . 15099 1 95 . 1 1 14 14 VAL HG12 H 1 1.002 . . 2 . . . . 14 VAL HG1 . 15099 1 96 . 1 1 14 14 VAL HG13 H 1 1.002 . . 2 . . . . 14 VAL HG1 . 15099 1 97 . 1 1 14 14 VAL CA C 13 63.00 . . 1 . . . . 14 VAL CA . 15099 1 98 . 1 1 14 14 VAL CB C 13 30.80 . . 1 . . . . 14 VAL CB . 15099 1 99 . 1 1 15 15 LEU H H 1 7.653 . . 1 . . . . 15 LEU HN . 15099 1 100 . 1 1 15 15 LEU HA H 1 4.059 . . 1 . . . . 15 LEU HA . 15099 1 101 . 1 1 15 15 LEU HB2 H 1 1.800 . . 2 . . . . 15 LEU HB1 . 15099 1 102 . 1 1 15 15 LEU HD11 H 1 0.829 . . 2 . . . . 15 LEU HD1 . 15099 1 103 . 1 1 15 15 LEU HD12 H 1 0.829 . . 2 . . . . 15 LEU HD1 . 15099 1 104 . 1 1 15 15 LEU HD13 H 1 0.829 . . 2 . . . . 15 LEU HD1 . 15099 1 105 . 1 1 15 15 LEU CA C 13 55.00 . . 1 . . . . 15 LEU CA . 15099 1 106 . 1 1 15 15 LEU CB C 13 40.40 . . 1 . . . . 15 LEU CB . 15099 1 stop_ save_