data_25582 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25582 _Entry.Title ; structure of a protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-27 _Entry.Accession_date 2015-07-27 _Entry.Last_release_date 2015-07-27 _Entry.Original_release_date 2015-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _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.ORCID _Entry_author.Entry_ID 1 brahim heddi . . . . 25582 2 'Vee Vee' Cheong . V.V. . . 25582 3 Herry Martadinata . . . . 25582 4 'Anh Tuan' Phan . A.T. . . 25582 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' . 25582 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 25582 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25582 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 25582 '15N chemical shifts' 14 25582 '1H chemical shifts' 119 25582 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 . . 2016-08-24 2015-04-25 update BMRB 'update entry citation' 25582 1 . . 2015-07-27 2015-04-25 original author 'original release' 25582 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N21 'BMRB Entry Tracking System' 25582 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25582 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26195789 _Citation.Full_citation . _Citation.Title ; Insights into G-quadruplex specific recognition by the DEAH-box helicase RHAU: Solution structure of a peptide-quadruplex complex ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 112 _Citation.Journal_issue 31 _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 9608 _Citation.Page_last 9613 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Brahim Heddi . . . . 25582 1 2 'Vee Vee' Cheong . V.V. . . 25582 1 3 Herry Martadinata . . . . 25582 1 4 'Anh Tuan' Phan . A.T. . . 25582 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25582 _Assembly.ID 1 _Assembly.Name 'Protein and DNA complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25582 1 2 "DNA (5'-D(*TP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*T)-3')" 2 $DNA B . no native no no . . . 25582 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25582 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SMHPGHLKGREIGMWYAKKQ ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2360.817 _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 1 SER . 25582 1 2 2 MET . 25582 1 3 3 HIS . 25582 1 4 4 PRO . 25582 1 5 5 GLY . 25582 1 6 6 HIS . 25582 1 7 7 LEU . 25582 1 8 8 LYS . 25582 1 9 9 GLY . 25582 1 10 10 ARG . 25582 1 11 11 GLU . 25582 1 12 12 ILE . 25582 1 13 13 GLY . 25582 1 14 14 MET . 25582 1 15 15 TRP . 25582 1 16 16 TYR . 25582 1 17 17 ALA . 25582 1 18 18 LYS . 25582 1 19 19 LYS . 25582 1 20 20 GLN . 25582 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 25582 1 . MET 2 2 25582 1 . HIS 3 3 25582 1 . PRO 4 4 25582 1 . GLY 5 5 25582 1 . HIS 6 6 25582 1 . LEU 7 7 25582 1 . LYS 8 8 25582 1 . GLY 9 9 25582 1 . ARG 10 10 25582 1 . GLU 11 11 25582 1 . ILE 12 12 25582 1 . GLY 13 13 25582 1 . MET 14 14 25582 1 . TRP 15 15 25582 1 . TYR 16 16 25582 1 . ALA 17 17 25582 1 . LYS 18 18 25582 1 . LYS 19 19 25582 1 . GLN 20 20 25582 1 stop_ save_ save_DNA _Entity.Sf_category entity _Entity.Sf_framecode DNA _Entity.Entry_ID 25582 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TTGGGTGGGTGGGTGGGT ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5730.718 _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 1 DT . 25582 2 2 2 DT . 25582 2 3 3 DG . 25582 2 4 4 DG . 25582 2 5 5 DG . 25582 2 6 6 DT . 25582 2 7 7 DG . 25582 2 8 8 DG . 25582 2 9 9 DG . 25582 2 10 10 DT . 25582 2 11 11 DG . 25582 2 12 12 DG . 25582 2 13 13 DG . 25582 2 14 14 DT . 25582 2 15 15 DG . 25582 2 16 16 DG . 25582 2 17 17 DG . 25582 2 18 18 DT . 25582 2 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 . DT 1 1 25582 2 . DT 2 2 25582 2 . DG 3 3 25582 2 . DG 4 4 25582 2 . DG 5 5 25582 2 . DT 6 6 25582 2 . DG 7 7 25582 2 . DG 8 8 25582 2 . DG 9 9 25582 2 . DT 10 10 25582 2 . DG 11 11 25582 2 . DG 12 12 25582 2 . DG 13 13 25582 2 . DT 14 14 25582 2 . DG 15 15 25582 2 . DG 16 16 25582 2 . DG 17 17 25582 2 . DT 18 18 25582 2 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 25582 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25582 1 2 2 $DNA . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25582 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 25582 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . 'pET32 Ek/LIC' . . . 25582 1 2 2 $DNA . 'chemical synthesis' . . . . . . . . . . . . . . . . 25582 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25582 _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 entity_1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . . 0.1 1 mM . . . . 25582 1 2 "DNA (5'-D(*TP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*GP*T)-3')" 'natural abundance' . . 2 $DNA . . . 0.1 1 mM . . . . 25582 1 3 'potassium chloride' 'natural abundance' . . . . . . . 10 70 mM . . . . 25582 1 4 'potassium phosphate' 'natural abundance' . . . . . . . 10 20 mM . . . . 25582 1 5 entity_1 'natural abundance' . . 1 $entity_1 . . . 0.1 1 mM . . . . 25582 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25582 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25582 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 25582 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.9 . M 25582 1 pH 6.65 0.05 pH 25582 1 pressure 1 . atm 25582 1 temperature 299 11 K 25582 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25582 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25582 1 'Schwieters, Kuszewski, Tjandra and Clore' . . 25582 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25582 1 'geometry optimization' 25582 1 refinement 25582 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 25582 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25582 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 25582 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker AMX . 600 . . . 25582 1 2 spectrometer_2 Bruker AMX . 700 . . . 25582 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 25582 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25582 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 8 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 11 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 13 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25582 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 25582 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25582 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25582 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25582 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 25582 _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-15N HSQC' . . . 25582 1 2 '2D 1H-13C HSQC' . . . 25582 1 3 '2D 1H-13C HSQC aliphatic' . . . 25582 1 5 '2D 1H-1H NOESY' . . . 25582 1 6 '3D HNCO' . . . 25582 1 7 '3D CBCA(CO)NH' . . . 25582 1 8 '3D HNCACB' . . . 25582 1 9 '3D H(CCO)NH' . . . 25582 1 10 '3D HCCH-TOCSY' . . . 25582 1 12 '3D 1H-13C NOESY' . . . 25582 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 3 3 HIS HA H 1 4.409 . . 1 . . . A 3 HIS HA . 25582 1 2 . 1 1 3 3 HIS HB2 H 1 2.898 . . 1 . . . A 3 HIS HB2 . 25582 1 3 . 1 1 3 3 HIS HB3 H 1 3.225 . . 1 . . . A 3 HIS HB3 . 25582 1 4 . 1 1 3 3 HIS HD2 H 1 6.934 . . 1 . . . A 3 HIS HD2 . 25582 1 5 . 1 1 3 3 HIS HE1 H 1 7.854 . . 1 . . . A 3 HIS HE1 . 25582 1 6 . 1 1 3 3 HIS CA C 13 53.098 . . 1 . . . A 3 HIS CA . 25582 1 7 . 1 1 3 3 HIS CB C 13 28.867 . . 1 . . . A 3 HIS CB . 25582 1 8 . 1 1 3 3 HIS CD2 C 13 129.936 . . 1 . . . A 3 HIS CD2 . 25582 1 9 . 1 1 3 3 HIS CE1 C 13 134.632 . . 1 . . . A 3 HIS CE1 . 25582 1 10 . 1 1 4 4 PRO HA H 1 3.972 . . 1 . . . A 4 PRO HA . 25582 1 11 . 1 1 4 4 PRO HB2 H 1 2.153 . . 1 . . . A 4 PRO HB2 . 25582 1 12 . 1 1 4 4 PRO HB3 H 1 2.153 . . 1 . . . A 4 PRO HB3 . 25582 1 13 . 1 1 4 4 PRO HG2 H 1 1.641 . . 1 . . . A 4 PRO HG2 . 25582 1 14 . 1 1 4 4 PRO HG3 H 1 1.641 . . 1 . . . A 4 PRO HG3 . 25582 1 15 . 1 1 4 4 PRO HD2 H 1 1.684 . . 1 . . . A 4 PRO HD2 . 25582 1 16 . 1 1 4 4 PRO HD3 H 1 1.684 . . 1 . . . A 4 PRO HD3 . 25582 1 17 . 1 1 4 4 PRO CA C 13 60.186 . . 1 . . . A 4 PRO CA . 25582 1 18 . 1 1 4 4 PRO CB C 13 29.541 . . 1 . . . A 4 PRO CB . 25582 1 19 . 1 1 4 4 PRO CG C 13 24.437 . . 1 . . . A 4 PRO CG . 25582 1 20 . 1 1 4 4 PRO CD C 13 45.953 . . 1 . . . A 4 PRO CD . 25582 1 21 . 1 1 5 5 GLY H H 1 8.315 . . 1 . . . A 5 GLY H . 25582 1 22 . 1 1 5 5 GLY HA2 H 1 3.691 . . 1 . . . A 5 GLY HA2 . 25582 1 23 . 1 1 5 5 GLY HA3 H 1 3.691 . . 1 . . . A 5 GLY HA3 . 25582 1 24 . 1 1 5 5 GLY C C 13 175.807 . . 1 . . . A 5 GLY C . 25582 1 25 . 1 1 5 5 GLY CA C 13 43.979 . . 1 . . . A 5 GLY CA . 25582 1 26 . 1 1 5 5 GLY N N 15 107.940 . . 1 . . . A 5 GLY N . 25582 1 27 . 1 1 6 6 HIS H H 1 7.457 . . 1 . . . A 6 HIS H . 25582 1 28 . 1 1 6 6 HIS HA H 1 4.511 . . 1 . . . A 6 HIS HA . 25582 1 29 . 1 1 6 6 HIS HB2 H 1 2.795 . . 1 . . . A 6 HIS HB2 . 25582 1 30 . 1 1 6 6 HIS HB3 H 1 3.180 . . 1 . . . A 6 HIS HB3 . 25582 1 31 . 1 1 6 6 HIS HD2 H 1 6.819 . . 1 . . . A 6 HIS HD2 . 25582 1 32 . 1 1 6 6 HIS HE1 H 1 7.584 . . 1 . . . A 6 HIS HE1 . 25582 1 33 . 1 1 6 6 HIS C C 13 171.192 . . 1 . . . A 6 HIS C . 25582 1 34 . 1 1 6 6 HIS CA C 13 53.404 . . 1 . . . A 6 HIS CA . 25582 1 35 . 1 1 6 6 HIS CB C 13 27.292 . . 1 . . . A 6 HIS CB . 25582 1 36 . 1 1 6 6 HIS CD2 C 13 130.501 . . 1 . . . A 6 HIS CD2 . 25582 1 37 . 1 1 6 6 HIS CE1 C 13 136.175 . . 1 . . . A 6 HIS CE1 . 25582 1 38 . 1 1 6 6 HIS N N 15 114.183 . . 1 . . . A 6 HIS N . 25582 1 39 . 1 1 7 7 LEU H H 1 6.540 . . 1 . . . A 7 LEU H . 25582 1 40 . 1 1 7 7 LEU HA H 1 3.903 . . 1 . . . A 7 LEU HA . 25582 1 41 . 1 1 7 7 LEU HB2 H 1 0.575 . . 1 . . . A 7 LEU HB2 . 25582 1 42 . 1 1 7 7 LEU HB3 H 1 1.294 . . 1 . . . A 7 LEU HB3 . 25582 1 43 . 1 1 7 7 LEU HG H 1 0.721 . . 1 . . . A 7 LEU HG . 25582 1 44 . 1 1 7 7 LEU HD11 H 1 0.467 . . 1 . . . A 7 LEU HD11 . 25582 1 45 . 1 1 7 7 LEU HD12 H 1 0.467 . . 1 . . . A 7 LEU HD12 . 25582 1 46 . 1 1 7 7 LEU HD13 H 1 0.467 . . 1 . . . A 7 LEU HD13 . 25582 1 47 . 1 1 7 7 LEU HD21 H 1 0.432 . . 1 . . . A 7 LEU HD21 . 25582 1 48 . 1 1 7 7 LEU HD22 H 1 0.432 . . 1 . . . A 7 LEU HD22 . 25582 1 49 . 1 1 7 7 LEU HD23 H 1 0.432 . . 1 . . . A 7 LEU HD23 . 25582 1 50 . 1 1 7 7 LEU C C 13 172.872 . . 1 . . . A 7 LEU C . 25582 1 51 . 1 1 7 7 LEU CA C 13 51.661 . . 1 . . . A 7 LEU CA . 25582 1 52 . 1 1 7 7 LEU CB C 13 39.808 . . 1 . . . A 7 LEU CB . 25582 1 53 . 1 1 7 7 LEU CG C 13 23.515 . . 1 . . . A 7 LEU CG . 25582 1 54 . 1 1 7 7 LEU CD1 C 13 23.641 . . 1 . . . A 7 LEU CD1 . 25582 1 55 . 1 1 7 7 LEU CD2 C 13 18.553 . . 1 . . . A 7 LEU CD2 . 25582 1 56 . 1 1 7 7 LEU N N 15 121.536 . . 1 . . . A 7 LEU N . 25582 1 57 . 1 1 8 8 LYS H H 1 8.492 . . 1 . . . A 8 LYS H . 25582 1 58 . 1 1 8 8 LYS HA H 1 4.508 . . 1 . . . A 8 LYS HA . 25582 1 59 . 1 1 8 8 LYS HB2 H 1 1.532 . . 1 . . . A 8 LYS HB2 . 25582 1 60 . 1 1 8 8 LYS HB3 H 1 1.637 . . 1 . . . A 8 LYS HB3 . 25582 1 61 . 1 1 8 8 LYS HG2 H 1 1.369 . . 1 . . . A 8 LYS HG2 . 25582 1 62 . 1 1 8 8 LYS HG3 H 1 1.356 . . 1 . . . A 8 LYS HG3 . 25582 1 63 . 1 1 8 8 LYS HD2 H 1 1.613 . . 1 . . . A 8 LYS HD2 . 25582 1 64 . 1 1 8 8 LYS HD3 H 1 1.613 . . 1 . . . A 8 LYS HD3 . 25582 1 65 . 1 1 8 8 LYS HE2 H 1 2.924 . . 1 . . . A 8 LYS HE2 . 25582 1 66 . 1 1 8 8 LYS HE3 H 1 2.944 . . 1 . . . A 8 LYS HE3 . 25582 1 67 . 1 1 8 8 LYS C C 13 172.587 . . 1 . . . A 8 LYS C . 25582 1 68 . 1 1 8 8 LYS CA C 13 51.252 . . 1 . . . A 8 LYS CA . 25582 1 69 . 1 1 8 8 LYS CB C 13 33.375 . . 1 . . . A 8 LYS CB . 25582 1 70 . 1 1 8 8 LYS CG C 13 21.479 . . 1 . . . A 8 LYS CG . 25582 1 71 . 1 1 8 8 LYS CD C 13 25.920 . . 1 . . . A 8 LYS CD . 25582 1 72 . 1 1 8 8 LYS CE C 13 38.986 . . 1 . . . A 8 LYS CE . 25582 1 73 . 1 1 8 8 LYS N N 15 119.261 . . 1 . . . A 8 LYS N . 25582 1 74 . 1 1 9 9 GLY H H 1 8.694 . . 1 . . . A 9 GLY H . 25582 1 75 . 1 1 9 9 GLY HA2 H 1 3.756 . . 1 . . . A 9 GLY HA2 . 25582 1 76 . 1 1 9 9 GLY HA3 H 1 3.756 . . 1 . . . A 9 GLY HA3 . 25582 1 77 . 1 1 9 9 GLY C C 13 174.090 . . 1 . . . A 9 GLY C . 25582 1 78 . 1 1 9 9 GLY CA C 13 43.824 . . 1 . . . A 9 GLY CA . 25582 1 79 . 1 1 9 9 GLY N N 15 112.295 . . 1 . . . A 9 GLY N . 25582 1 80 . 1 1 10 10 ARG H H 1 8.798 . . 1 . . . A 10 ARG H . 25582 1 81 . 1 1 10 10 ARG HA H 1 3.036 . . 1 . . . A 10 ARG HA . 25582 1 82 . 1 1 10 10 ARG HB2 H 1 1.007 . . 1 . . . A 10 ARG HB2 . 25582 1 83 . 1 1 10 10 ARG HB3 H 1 1.239 . . 1 . . . A 10 ARG HB3 . 25582 1 84 . 1 1 10 10 ARG HG2 H 1 0.444 . . 1 . . . A 10 ARG HG2 . 25582 1 85 . 1 1 10 10 ARG HG3 H 1 1.300 . . 1 . . . A 10 ARG HG3 . 25582 1 86 . 1 1 10 10 ARG HD2 H 1 3.000 . . 1 . . . A 10 ARG HD2 . 25582 1 87 . 1 1 10 10 ARG HD3 H 1 3.000 . . 1 . . . A 10 ARG HD3 . 25582 1 88 . 1 1 10 10 ARG C C 13 171.915 . . 1 . . . A 10 ARG C . 25582 1 89 . 1 1 10 10 ARG CA C 13 55.701 . . 1 . . . A 10 ARG CA . 25582 1 90 . 1 1 10 10 ARG CB C 13 26.571 . . 1 . . . A 10 ARG CB . 25582 1 91 . 1 1 10 10 ARG CG C 13 24.450 . . 1 . . . A 10 ARG CG . 25582 1 92 . 1 1 10 10 ARG CD C 13 40.345 . . 1 . . . A 10 ARG CD . 25582 1 93 . 1 1 10 10 ARG N N 15 126.817 . . 1 . . . A 10 ARG N . 25582 1 94 . 1 1 11 11 GLU H H 1 7.453 . . 1 . . . A 11 GLU H . 25582 1 95 . 1 1 11 11 GLU HA H 1 3.640 . . 1 . . . A 11 GLU HA . 25582 1 96 . 1 1 11 11 GLU HB2 H 1 1.884 . . 1 . . . A 11 GLU HB2 . 25582 1 97 . 1 1 11 11 GLU HB3 H 1 1.974 . . 1 . . . A 11 GLU HB3 . 25582 1 98 . 1 1 11 11 GLU HG2 H 1 2.098 . . 1 . . . A 11 GLU HG2 . 25582 1 99 . 1 1 11 11 GLU HG3 H 1 2.365 . . 1 . . . A 11 GLU HG3 . 25582 1 100 . 1 1 11 11 GLU C C 13 173.276 . . 1 . . . A 11 GLU C . 25582 1 101 . 1 1 11 11 GLU CA C 13 55.429 . . 1 . . . A 11 GLU CA . 25582 1 102 . 1 1 11 11 GLU CB C 13 27.765 . . 1 . . . A 11 GLU CB . 25582 1 103 . 1 1 11 11 GLU CG C 13 33.367 . . 1 . . . A 11 GLU CG . 25582 1 104 . 1 1 11 11 GLU N N 15 113.440 . . 1 . . . A 11 GLU N . 25582 1 105 . 1 1 12 12 ILE H H 1 7.499 . . 1 . . . A 12 ILE H . 25582 1 106 . 1 1 12 12 ILE HA H 1 2.869 . . 1 . . . A 12 ILE HA . 25582 1 107 . 1 1 12 12 ILE HB H 1 0.975 . . 1 . . . A 12 ILE HB . 25582 1 108 . 1 1 12 12 ILE HG12 H 1 -0.158 . . 1 . . . A 12 ILE HG12 . 25582 1 109 . 1 1 12 12 ILE HG13 H 1 0.655 . . 1 . . . A 12 ILE HG13 . 25582 1 110 . 1 1 12 12 ILE HG21 H 1 -0.246 . . 1 . . . A 12 ILE HG21 . 25582 1 111 . 1 1 12 12 ILE HG22 H 1 -0.246 . . 1 . . . A 12 ILE HG22 . 25582 1 112 . 1 1 12 12 ILE HG23 H 1 -0.246 . . 1 . . . A 12 ILE HG23 . 25582 1 113 . 1 1 12 12 ILE HD11 H 1 0.067 . . 1 . . . A 12 ILE HD11 . 25582 1 114 . 1 1 12 12 ILE HD12 H 1 0.067 . . 1 . . . A 12 ILE HD12 . 25582 1 115 . 1 1 12 12 ILE HD13 H 1 0.067 . . 1 . . . A 12 ILE HD13 . 25582 1 116 . 1 1 12 12 ILE C C 13 176.838 . . 1 . . . A 12 ILE C . 25582 1 117 . 1 1 12 12 ILE CA C 13 62.604 . . 1 . . . A 12 ILE CA . 25582 1 118 . 1 1 12 12 ILE CB C 13 34.803 . . 1 . . . A 12 ILE CB . 25582 1 119 . 1 1 12 12 ILE CG1 C 13 25.819 . . 1 . . . A 12 ILE CG1 . 25582 1 120 . 1 1 12 12 ILE CG2 C 13 12.553 . . 1 . . . A 12 ILE CG2 . 25582 1 121 . 1 1 12 12 ILE CD1 C 13 10.092 . . 1 . . . A 12 ILE CD1 . 25582 1 122 . 1 1 12 12 ILE N N 15 118.236 . . 1 . . . A 12 ILE N . 25582 1 123 . 1 1 13 13 GLY H H 1 6.135 . . 1 . . . A 13 GLY H . 25582 1 124 . 1 1 13 13 GLY HA2 H 1 4.366 . . 1 . . . A 13 GLY HA2 . 25582 1 125 . 1 1 13 13 GLY HA3 H 1 4.348 . . 1 . . . A 13 GLY HA3 . 25582 1 126 . 1 1 13 13 GLY C C 13 174.111 . . 1 . . . A 13 GLY C . 25582 1 127 . 1 1 13 13 GLY CA C 13 45.606 . . 1 . . . A 13 GLY CA . 25582 1 128 . 1 1 13 13 GLY N N 15 104.389 . . 1 . . . A 13 GLY N . 25582 1 129 . 1 1 14 14 MET H H 1 7.977 . . 1 . . . A 14 MET H . 25582 1 130 . 1 1 14 14 MET HA H 1 3.952 . . 1 . . . A 14 MET HA . 25582 1 131 . 1 1 14 14 MET HB2 H 1 1.647 . . 1 . . . A 14 MET HB2 . 25582 1 132 . 1 1 14 14 MET HB3 H 1 2.166 . . 1 . . . A 14 MET HB3 . 25582 1 133 . 1 1 14 14 MET HG2 H 1 1.858 . . 1 . . . A 14 MET HG2 . 25582 1 134 . 1 1 14 14 MET HG3 H 1 2.537 . . 1 . . . A 14 MET HG3 . 25582 1 135 . 1 1 14 14 MET HE1 H 1 1.703 . . 1 . . . A 14 MET HE1 . 25582 1 136 . 1 1 14 14 MET HE2 H 1 1.703 . . 1 . . . A 14 MET HE2 . 25582 1 137 . 1 1 14 14 MET HE3 H 1 1.703 . . 1 . . . A 14 MET HE3 . 25582 1 138 . 1 1 14 14 MET CA C 13 53.002 . . 1 . . . A 14 MET CA . 25582 1 139 . 1 1 14 14 MET CB C 13 30.242 . . 1 . . . A 14 MET CB . 25582 1 140 . 1 1 14 14 MET CG C 13 30.178 . . 1 . . . A 14 MET CG . 25582 1 141 . 1 1 14 14 MET CE C 13 15.852 . . 1 . . . A 14 MET CE . 25582 1 142 . 1 1 14 14 MET N N 15 114.865 . . 1 . . . A 14 MET N . 25582 1 143 . 1 1 15 15 TRP H H 1 7.489 . . 1 . . . A 15 TRP H . 25582 1 144 . 1 1 15 15 TRP HA H 1 3.725 . . 1 . . . A 15 TRP HA . 25582 1 145 . 1 1 15 15 TRP HB2 H 1 2.698 . . 1 . . . A 15 TRP HB2 . 25582 1 146 . 1 1 15 15 TRP HB3 H 1 2.950 . . 1 . . . A 15 TRP HB3 . 25582 1 147 . 1 1 15 15 TRP HE1 H 1 10.107 . . 1 . . . A 15 TRP HE1 . 25582 1 148 . 1 1 15 15 TRP HE3 H 1 6.857 . . 1 . . . A 15 TRP HE3 . 25582 1 149 . 1 1 15 15 TRP HZ2 H 1 7.221 . . 1 . . . A 15 TRP HZ2 . 25582 1 150 . 1 1 15 15 TRP HZ3 H 1 6.377 . . 1 . . . A 15 TRP HZ3 . 25582 1 151 . 1 1 15 15 TRP HH2 H 1 6.834 . . 1 . . . A 15 TRP HH2 . 25582 1 152 . 1 1 15 15 TRP C C 13 175.377 . . 1 . . . A 15 TRP C . 25582 1 153 . 1 1 15 15 TRP CA C 13 59.311 . . 1 . . . A 15 TRP CA . 25582 1 154 . 1 1 15 15 TRP CB C 13 25.410 . . 1 . . . A 15 TRP CB . 25582 1 155 . 1 1 15 15 TRP CE3 C 13 115.069 . . 1 . . . A 15 TRP CE3 . 25582 1 156 . 1 1 15 15 TRP CZ2 C 13 111.157 . . 1 . . . A 15 TRP CZ2 . 25582 1 157 . 1 1 15 15 TRP CZ3 C 13 119.615 . . 1 . . . A 15 TRP CZ3 . 25582 1 158 . 1 1 15 15 TRP CH2 C 13 120.991 . . 1 . . . A 15 TRP CH2 . 25582 1 159 . 1 1 15 15 TRP N N 15 122.784 . . 1 . . . A 15 TRP N . 25582 1 160 . 1 1 16 16 TYR HE1 H 1 6.655 . . 1 . . . A 16 TYR HE1 . 25582 1 161 . 1 1 16 16 TYR HE2 H 1 6.655 . . 1 . . . A 16 TYR HE2 . 25582 1 162 . 1 1 16 16 TYR CE1 C 13 116.525 . . 1 . . . A 16 TYR CE1 . 25582 1 163 . 1 1 16 16 TYR CE2 C 13 116.525 . . 1 . . . A 16 TYR CE2 . 25582 1 164 . 1 1 17 17 ALA HA H 1 3.773 . . 1 . . . A 17 ALA HA . 25582 1 165 . 1 1 17 17 ALA HB1 H 1 0.696 . . 1 . . . A 17 ALA HB1 . 25582 1 166 . 1 1 17 17 ALA HB2 H 1 0.696 . . 1 . . . A 17 ALA HB2 . 25582 1 167 . 1 1 17 17 ALA HB3 H 1 0.696 . . 1 . . . A 17 ALA HB3 . 25582 1 168 . 1 1 17 17 ALA CA C 13 51.092 . . 1 . . . A 17 ALA CA . 25582 1 169 . 1 1 17 17 ALA CB C 13 15.083 . . 1 . . . A 17 ALA CB . 25582 1 170 . 1 1 18 18 LYS H H 1 7.246 . . 1 . . . A 18 LYS H . 25582 1 171 . 1 1 18 18 LYS HA H 1 4.002 . . 1 . . . A 18 LYS HA . 25582 1 172 . 1 1 18 18 LYS HB2 H 1 1.583 . . 1 . . . A 18 LYS HB2 . 25582 1 173 . 1 1 18 18 LYS HB3 H 1 1.583 . . 1 . . . A 18 LYS HB3 . 25582 1 174 . 1 1 18 18 LYS HG2 H 1 1.261 . . 1 . . . A 18 LYS HG2 . 25582 1 175 . 1 1 18 18 LYS HG3 H 1 1.261 . . 1 . . . A 18 LYS HG3 . 25582 1 176 . 1 1 18 18 LYS HD2 H 1 1.569 . . 1 . . . A 18 LYS HD2 . 25582 1 177 . 1 1 18 18 LYS HD3 H 1 1.569 . . 1 . . . A 18 LYS HD3 . 25582 1 178 . 1 1 18 18 LYS HE2 H 1 2.687 . . 1 . . . A 18 LYS HE2 . 25582 1 179 . 1 1 18 18 LYS HE3 H 1 2.687 . . 1 . . . A 18 LYS HE3 . 25582 1 180 . 1 1 18 18 LYS C C 13 175.108 . . 1 . . . A 18 LYS C . 25582 1 181 . 1 1 18 18 LYS CA C 13 52.995 . . 1 . . . A 18 LYS CA . 25582 1 182 . 1 1 18 18 LYS CB C 13 28.686 . . 1 . . . A 18 LYS CB . 25582 1 183 . 1 1 18 18 LYS CG C 13 21.532 . . 1 . . . A 18 LYS CG . 25582 1 184 . 1 1 18 18 LYS CD C 13 25.826 . . 1 . . . A 18 LYS CD . 25582 1 185 . 1 1 18 18 LYS CE C 13 38.913 . . 1 . . . A 18 LYS CE . 25582 1 186 . 1 1 18 18 LYS N N 15 115.668 . . 1 . . . A 18 LYS N . 25582 1 187 . 1 1 19 19 LYS H H 1 7.841 . . 1 . . . A 19 LYS H . 25582 1 188 . 1 1 19 19 LYS HA H 1 3.858 . . 1 . . . A 19 LYS HA . 25582 1 189 . 1 1 19 19 LYS HB2 H 1 1.542 . . 1 . . . A 19 LYS HB2 . 25582 1 190 . 1 1 19 19 LYS HB3 H 1 1.542 . . 1 . . . A 19 LYS HB3 . 25582 1 191 . 1 1 19 19 LYS HG2 H 1 1.215 . . 1 . . . A 19 LYS HG2 . 25582 1 192 . 1 1 19 19 LYS HG3 H 1 1.215 . . 1 . . . A 19 LYS HG3 . 25582 1 193 . 1 1 19 19 LYS HD2 H 1 1.483 . . 1 . . . A 19 LYS HD2 . 25582 1 194 . 1 1 19 19 LYS HD3 H 1 1.483 . . 1 . . . A 19 LYS HD3 . 25582 1 195 . 1 1 19 19 LYS HE2 H 1 2.807 . . 1 . . . A 19 LYS HE2 . 25582 1 196 . 1 1 19 19 LYS HE3 H 1 2.807 . . 1 . . . A 19 LYS HE3 . 25582 1 197 . 1 1 19 19 LYS C C 13 172.881 . . 1 . . . A 19 LYS C . 25582 1 198 . 1 1 19 19 LYS CA C 13 53.325 . . 1 . . . A 19 LYS CA . 25582 1 199 . 1 1 19 19 LYS CB C 13 29.238 . . 1 . . . A 19 LYS CB . 25582 1 200 . 1 1 19 19 LYS CG C 13 21.511 . . 1 . . . A 19 LYS CG . 25582 1 201 . 1 1 19 19 LYS CD C 13 25.398 . . 1 . . . A 19 LYS CD . 25582 1 202 . 1 1 19 19 LYS CE C 13 39.354 . . 1 . . . A 19 LYS CE . 25582 1 203 . 1 1 19 19 LYS N N 15 121.064 . . 1 . . . A 19 LYS N . 25582 1 204 . 1 1 20 20 GLN H H 1 7.699 . . 1 . . . A 20 GLN H . 25582 1 205 . 1 1 20 20 GLN HA H 1 3.935 . . 1 . . . A 20 GLN HA . 25582 1 206 . 1 1 20 20 GLN C C 13 172.759 . . 1 . . . A 20 GLN C . 25582 1 207 . 1 1 20 20 GLN CA C 13 53.213 . . 1 . . . A 20 GLN CA . 25582 1 208 . 1 1 20 20 GLN CB C 13 26.879 . . 1 . . . A 20 GLN CB . 25582 1 209 . 1 1 20 20 GLN N N 15 125.683 . . 1 . . . A 20 GLN N . 25582 1 stop_ save_