data_15579 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15579 _Entry.Title ; NS2(1-27) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-04 _Entry.Accession_date 2007-12-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Solution NMR structure of HCV NS2 protein, membrane segment (1-27).' _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 Roland Montserret . . . 15579 2 Francois Penin . . . 15579 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 . 'not applicable' 'not applicable' . 15579 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . 'Centre national de Recherche Scientifique (CNRS)' . 15579 . . 'Unviversity of Lyon' . 15579 . . 'Institut F d ratif de Recherche 128 (IFR 128)' . 15579 . . 'Institut de Biologie et Chimie des Proteines (IBCP)' . 15579 1 . 'Laboratoire de BioInformatique et RMN structurales (LBRS)' . 15579 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'HCV NS2 protein' . 15579 'membrane segment' . 15579 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15579 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 15579 '1H chemical shifts' 187 15579 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 3 . . 2008-11-03 2007-12-04 update BMRB 'complete entry citation' 15579 2 . . 2008-08-19 2007-12-04 update BMRB 'update entry citation' 15579 1 . . 2008-06-04 2007-12-04 original author 'original release' 15579 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15580 NS4A 15579 BMRB 15582 NS3 15579 BMRB 16886 'NS2 [27-59]' 15579 BMRB 16892 'NS2 [60-99]' 15579 PDB 2JY0 'BMRB Entry Tracking System' 15579 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15579 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18644781 _Citation.Full_citation . _Citation.Title 'Structural and functional characterization of non-structural protein 2 for its role in hepatitis C virus assembly' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of Biological Chemistry' _Citation.Journal_volume 283 _Citation.Journal_issue 42 _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 28546 _Citation.Page_last 28562 _Citation.Year 2008 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Vlastimil Jirasko . . . 15579 1 2 Roland Montserret . . . 15579 1 3 Nicole Appel . . . 15579 1 4 Anne Janvier . . . 15579 1 5 Leah Eustachi . . . 15579 1 6 Christiane Brohm . . . 15579 1 7 Eike Steinmann . . . 15579 1 8 Thomas Pietschmann . . . 15579 1 9 Francois Penin . . . 15579 1 10 Ralf Bartenschlager . . . 15579 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HCV NS2 protein' 15579 1 'membrane segment' 15579 1 'NMR structure' 15579 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15579 _Assembly.ID 1 _Assembly.Name NS2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'HCV NS2 protein' _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 NS2(1-27) 1 $NS2(1-27) A . yes native no no . . . 15579 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS2(1-27) _Entity.Sf_category entity _Entity.Sf_framecode NS2(1-27) _Entity.Entry_ID 15579 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NS2(1-27) _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 ; MDREMAASAGGAVFVGLVLL TLSPHYK ; _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 27 _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 C9A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2834.36 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2JY0 . "Solution Nmr Structure Of Hcv Ns2 Protein, Membrane Segment (1-27)" . . . . . 100.00 27 100.00 100.00 2.09e-09 . . . . 15579 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 . MET . 15579 1 2 . ASP . 15579 1 3 . ARG . 15579 1 4 . GLU . 15579 1 5 . MET . 15579 1 6 . ALA . 15579 1 7 . ALA . 15579 1 8 . SER . 15579 1 9 . ALA . 15579 1 10 . GLY . 15579 1 11 . GLY . 15579 1 12 . ALA . 15579 1 13 . VAL . 15579 1 14 . PHE . 15579 1 15 . VAL . 15579 1 16 . GLY . 15579 1 17 . LEU . 15579 1 18 . VAL . 15579 1 19 . LEU . 15579 1 20 . LEU . 15579 1 21 . THR . 15579 1 22 . LEU . 15579 1 23 . SER . 15579 1 24 . PRO . 15579 1 25 . HIS . 15579 1 26 . TYR . 15579 1 27 . LYS . 15579 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 . MET 1 1 15579 1 . ASP 2 2 15579 1 . ARG 3 3 15579 1 . GLU 4 4 15579 1 . MET 5 5 15579 1 . ALA 6 6 15579 1 . ALA 7 7 15579 1 . SER 8 8 15579 1 . ALA 9 9 15579 1 . GLY 10 10 15579 1 . GLY 11 11 15579 1 . ALA 12 12 15579 1 . VAL 13 13 15579 1 . PHE 14 14 15579 1 . VAL 15 15 15579 1 . GLY 16 16 15579 1 . LEU 17 17 15579 1 . VAL 18 18 15579 1 . LEU 19 19 15579 1 . LEU 20 20 15579 1 . THR 21 21 15579 1 . LEU 22 22 15579 1 . SER 23 23 15579 1 . PRO 24 24 15579 1 . HIS 25 25 15579 1 . TYR 26 26 15579 1 . LYS 27 27 15579 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 15579 _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 $NS2(1-27) . 11103 virus . 'Hepatitis C virus (HCV)' . . . Viruses . Hepatitis 'C virus' 1b . . . . . . . . . . . . . . . . . . . . 15579 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 15579 _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 $NS2(1-27) . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . . . . none . . . . . . 15579 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15579 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'mixture of 50% Trifluoro Ethanol D2OH and 50% H2O (v/v).' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 NS2(1-27) 'natural abundance' . . 1 $NS2(1-27) . . 0.9 . . mM 0.1 . . . 15579 1 2 'Trifluoro ethanol D2OH' '[U-100% 2H]' . . . . . . 50 . . '% v/v' . . . . 15579 1 3 H2O . . . . . . . 90 . . '% v/v' . . . . 15579 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 15579 _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 . . pH 15579 1 pressure 1 . atm 15579 1 temperature 298 . K 15579 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15579 _Sample_condition_list.ID 2 _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 temperature 308 . K 15579 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15579 _Software.ID 1 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15579 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15579 1 processing 15579 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15579 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15579 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15579 2 'data analysis' 15579 2 'peak picking' 15579 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 15579 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 15579 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15579 3 'structure solution' 15579 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15579 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 15579 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 15579 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 15579 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15579 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 15579 _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 protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15579 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15579 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 15579 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _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 5 '2D 1H-1H TOCSY' . . . 15579 1 6 '2D 1H-13C HSQC' . . . 15579 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 15579 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 MET HA H 1 4.21 0.01 . 1 . . . . 1 M HA . 15579 1 2 . 1 1 1 1 MET HB2 H 1 2.22 0.01 . 1 . . . . 1 M HB2 . 15579 1 3 . 1 1 1 1 MET HB3 H 1 2.22 0.01 . 1 . . . . 1 M HB3 . 15579 1 4 . 1 1 1 1 MET HG2 H 1 2.67 0.01 . 2 . . . . 1 M HG2 . 15579 1 5 . 1 1 1 1 MET HG3 H 1 2.60 0.01 . 2 . . . . 1 M HG3 . 15579 1 6 . 1 1 1 1 MET CB C 13 33.45 0.01 . 1 . . . . 1 M CB . 15579 1 7 . 1 1 1 1 MET CE C 13 17.31 0.01 . 5 . . . . 1 M CE . 15579 1 8 . 1 1 1 1 MET CG C 13 31.74 0.01 . 1 . . . . 1 M CG . 15579 1 9 . 1 1 2 2 ASP H H 1 8.47 0.01 . 1 . . . . 2 D HN . 15579 1 10 . 1 1 2 2 ASP HA H 1 4.85 0.01 . 1 . . . . 2 D HA . 15579 1 11 . 1 1 2 2 ASP HB2 H 1 3.00 0.01 . 1 . . . . 2 D HB2 . 15579 1 12 . 1 1 2 2 ASP HB3 H 1 3.00 0.01 . 1 . . . . 2 D HB3 . 15579 1 13 . 1 1 2 2 ASP CA C 13 53.94 0.01 . 1 . . . . 2 D CA . 15579 1 14 . 1 1 2 2 ASP CB C 13 40.39 0.01 . 1 . . . . 2 D CB . 15579 1 15 . 1 1 3 3 ARG H H 1 8.53 0.01 . 1 . . . . 3 R HN . 15579 1 16 . 1 1 3 3 ARG HA H 1 4.20 0.01 . 1 . . . . 3 R HA . 15579 1 17 . 1 1 3 3 ARG HB2 H 1 1.89 0.01 . 1 . . . . 3 R HB2 . 15579 1 18 . 1 1 3 3 ARG HB3 H 1 1.89 0.01 . 1 . . . . 3 R HB3 . 15579 1 19 . 1 1 3 3 ARG HD2 H 1 3.25 0.01 . 1 . . . . 3 R HD2 . 15579 1 20 . 1 1 3 3 ARG HD3 H 1 3.25 0.01 . 1 . . . . 3 R HD3 . 15579 1 21 . 1 1 3 3 ARG HE H 1 7.16 0.01 . 1 . . . . 3 R HE . 15579 1 22 . 1 1 3 3 ARG HG2 H 1 1.73 0.01 . 1 . . . . 3 R HG2 . 15579 1 23 . 1 1 3 3 ARG HG3 H 1 1.73 0.01 . 1 . . . . 3 R HG3 . 15579 1 24 . 1 1 3 3 ARG CA C 13 56.08 0.01 . 1 . . . . 3 R CA . 15579 1 25 . 1 1 3 3 ARG CB C 13 31.26 0.01 . 1 . . . . 3 R CB . 15579 1 26 . 1 1 3 3 ARG CD C 13 44.14 0.01 . 1 . . . . 3 R CD . 15579 1 27 . 1 1 3 3 ARG CG C 13 28.09 0.01 . 1 . . . . 3 R CG . 15579 1 28 . 1 1 4 4 GLU H H 1 8.26 0.01 . 1 . . . . 4 E HN . 15579 1 29 . 1 1 4 4 GLU HA H 1 4.26 0.01 . 1 . . . . 4 E HA . 15579 1 30 . 1 1 4 4 GLU HB2 H 1 2.15 0.01 . 1 . . . . 4 E HB2 . 15579 1 31 . 1 1 4 4 GLU HB3 H 1 2.15 0.01 . 1 . . . . 4 E HB3 . 15579 1 32 . 1 1 4 4 GLU HG2 H 1 2.52 0.01 . 1 . . . . 4 E HG2 . 15579 1 33 . 1 1 4 4 GLU HG3 H 1 2.52 0.01 . 1 . . . . 4 E HG3 . 15579 1 34 . 1 1 4 4 GLU CA C 13 58.67 0.01 . 1 . . . . 4 E CA . 15579 1 35 . 1 1 4 4 GLU CB C 13 28.91 0.01 . 1 . . . . 4 E CB . 15579 1 36 . 1 1 4 4 GLU CG C 13 34.00 0.01 . 1 . . . . 4 E CG . 15579 1 37 . 1 1 5 5 MET H H 1 8.02 0.01 . 1 . . . . 5 M HN . 15579 1 38 . 1 1 5 5 MET HA H 1 4.36 0.01 . 1 . . . . 5 M HA . 15579 1 39 . 1 1 5 5 MET HB2 H 1 2.18 0.01 . 2 . . . . 5 M HB2 . 15579 1 40 . 1 1 5 5 MET HB3 H 1 2.13 0.01 . 2 . . . . 5 M HB3 . 15579 1 41 . 1 1 5 5 MET HE1 H 1 2.13 0.01 . 1 . . . . 5 M HE1 . 15579 1 42 . 1 1 5 5 MET HE2 H 1 2.13 0.01 . 1 . . . . 5 M HE2 . 15579 1 43 . 1 1 5 5 MET HE3 H 1 2.13 0.01 . 1 . . . . 5 M HE3 . 15579 1 44 . 1 1 5 5 MET HG2 H 1 2.68 0.01 . 2 . . . . 5 M HG2 . 15579 1 45 . 1 1 5 5 MET HG3 H 1 2.59 0.01 . 2 . . . . 5 M HG3 . 15579 1 46 . 1 1 5 5 MET CA C 13 57.97 0.01 . 1 . . . . 5 M CA . 15579 1 47 . 1 1 5 5 MET CB C 13 33.76 0.01 . 1 . . . . 5 M CB . 15579 1 48 . 1 1 5 5 MET CE C 13 17.31 0.01 . 5 . . . . 5 M CE . 15579 1 49 . 1 1 5 5 MET CG C 13 33.04 0.01 . 1 . . . . 5 M CG . 15579 1 50 . 1 1 6 6 ALA H H 1 7.94 0.01 . 1 . . . . 6 A HN . 15579 1 51 . 1 1 6 6 ALA HA H 1 4.23 0.01 . 1 . . . . 6 A HA . 15579 1 52 . 1 1 6 6 ALA HB1 H 1 1.48 0.01 . 1 . . . . 6 A HB1 . 15579 1 53 . 1 1 6 6 ALA HB2 H 1 1.48 0.01 . 1 . . . . 6 A HB2 . 15579 1 54 . 1 1 6 6 ALA HB3 H 1 1.48 0.01 . 1 . . . . 6 A HB3 . 15579 1 55 . 1 1 6 6 ALA CA C 13 55.28 0.01 . 1 . . . . 6 A CA . 15579 1 56 . 1 1 6 6 ALA CB C 13 19.18 0.01 . 5 . . . . 6 A CB . 15579 1 57 . 1 1 7 7 ALA H H 1 8.01 0.01 . 1 . . . . 7 A HN . 15579 1 58 . 1 1 7 7 ALA HA H 1 4.28 0.01 . 1 . . . . 7 A HA . 15579 1 59 . 1 1 7 7 ALA HB1 H 1 1.49 0.01 . 1 . . . . 7 A HB1 . 15579 1 60 . 1 1 7 7 ALA HB2 H 1 1.49 0.01 . 1 . . . . 7 A HB2 . 15579 1 61 . 1 1 7 7 ALA HB3 H 1 1.49 0.01 . 1 . . . . 7 A HB3 . 15579 1 62 . 1 1 7 7 ALA CA C 13 54.55 0.01 . 1 . . . . 7 A CA . 15579 1 63 . 1 1 7 7 ALA CB C 13 19.18 0.01 . 5 . . . . 7 A CB . 15579 1 64 . 1 1 8 8 SER H H 1 7.85 0.01 . 1 . . . . 8 S HN . 15579 1 65 . 1 1 8 8 SER HA H 1 4.44 0.01 . 1 . . . . 8 S HA . 15579 1 66 . 1 1 8 8 SER HB2 H 1 4.04 0.01 . 2 . . . . 8 S HB2 . 15579 1 67 . 1 1 8 8 SER HB3 H 1 3.96 0.01 . 2 . . . . 8 S HB3 . 15579 1 68 . 1 1 8 8 SER CA C 13 60.24 0.01 . 1 . . . . 8 S CA . 15579 1 69 . 1 1 8 8 SER CB C 13 64.68 0.01 . 1 . . . . 8 S CB . 15579 1 70 . 1 1 9 9 ALA H H 1 8.05 0.01 . 1 . . . . 9 A HN . 15579 1 71 . 1 1 9 9 ALA HA H 1 4.34 0.01 . 1 . . . . 9 A HA . 15579 1 72 . 1 1 9 9 ALA HB1 H 1 1.48 0.01 . 1 . . . . 9 A HB1 . 15579 1 73 . 1 1 9 9 ALA HB2 H 1 1.48 0.01 . 1 . . . . 9 A HB2 . 15579 1 74 . 1 1 9 9 ALA HB3 H 1 1.48 0.01 . 1 . . . . 9 A HB3 . 15579 1 75 . 1 1 9 9 ALA CA C 13 54.40 0.01 . 1 . . . . 9 A CA . 15579 1 76 . 1 1 9 9 ALA CB C 13 19.18 0.01 . 5 . . . . 9 A CB . 15579 1 77 . 1 1 10 10 GLY H H 1 8.10 0.01 . 1 . . . . 10 G HN . 15579 1 78 . 1 1 10 10 GLY HA2 H 1 3.95 0.01 . 1 . . . . 10 G HA2 . 15579 1 79 . 1 1 10 10 GLY HA3 H 1 3.95 0.01 . 1 . . . . 10 G HA3 . 15579 1 80 . 1 1 10 10 GLY CA C 13 46.89 0.01 . 1 . . . . 10 G CA . 15579 1 81 . 1 1 11 11 GLY H H 1 8.11 0.01 . 1 . . . . 11 G HN . 15579 1 82 . 1 1 11 11 GLY HA2 H 1 4.01 0.01 . 1 . . . . 11 G HA2 . 15579 1 83 . 1 1 11 11 GLY HA3 H 1 4.01 0.01 . 1 . . . . 11 G HA3 . 15579 1 84 . 1 1 11 11 GLY CA C 13 47.06 0.01 . 1 . . . . 11 G CA . 15579 1 85 . 1 1 12 12 ALA H H 1 7.94 0.01 . 1 . . . . 12 A HN . 15579 1 86 . 1 1 12 12 ALA HA H 1 4.24 0.01 . 1 . . . . 12 A HA . 15579 1 87 . 1 1 12 12 ALA HB1 H 1 1.48 0.01 . 1 . . . . 12 A HB1 . 15579 1 88 . 1 1 12 12 ALA HB2 H 1 1.48 0.01 . 1 . . . . 12 A HB2 . 15579 1 89 . 1 1 12 12 ALA HB3 H 1 1.48 0.01 . 1 . . . . 12 A HB3 . 15579 1 90 . 1 1 12 12 ALA CA C 13 54.91 0.01 . 1 . . . . 12 A CA . 15579 1 91 . 1 1 12 12 ALA CB C 13 19.18 0.01 . 5 . . . . 12 A CB . 15579 1 92 . 1 1 13 13 VAL H H 1 7.71 0.01 . 1 . . . . 13 V HN . 15579 1 93 . 1 1 13 13 VAL HA H 1 3.83 0.01 . 1 . . . . 13 V HA . 15579 1 94 . 1 1 13 13 VAL HB H 1 2.11 0.01 . 1 . . . . 13 V HB . 15579 1 95 . 1 1 13 13 VAL HG11 H 1 1.03 0.01 . 2 . . . . 13 V HG11 . 15579 1 96 . 1 1 13 13 VAL HG12 H 1 1.03 0.01 . 2 . . . . 13 V HG12 . 15579 1 97 . 1 1 13 13 VAL HG13 H 1 1.03 0.01 . 2 . . . . 13 V HG13 . 15579 1 98 . 1 1 13 13 VAL HG21 H 1 0.90 0.01 . 2 . . . . 13 V HG21 . 15579 1 99 . 1 1 13 13 VAL HG22 H 1 0.90 0.01 . 2 . . . . 13 V HG22 . 15579 1 100 . 1 1 13 13 VAL HG23 H 1 0.90 0.01 . 2 . . . . 13 V HG23 . 15579 1 101 . 1 1 13 13 VAL CA C 13 65.95 0.01 . 1 . . . . 13 V CA . 15579 1 102 . 1 1 13 13 VAL CB C 13 32.74 0.01 . 1 . . . . 13 V CB . 15579 1 103 . 1 1 13 13 VAL CG1 C 13 22.00 0.01 . 2 . . . . 13 V CG1 . 15579 1 104 . 1 1 13 13 VAL CG2 C 13 21.13 0.01 . 2 . . . . 13 V CG2 . 15579 1 105 . 1 1 14 14 PHE H H 1 7.61 0.01 . 1 . . . . 14 F HN . 15579 1 106 . 1 1 14 14 PHE HA H 1 4.39 0.01 . 1 . . . . 14 F HA . 15579 1 107 . 1 1 14 14 PHE HB2 H 1 3.22 0.01 . 2 . . . . 14 F HB2 . 15579 1 108 . 1 1 14 14 PHE HB3 H 1 3.22 0.01 . 2 . . . . 14 F HB3 . 15579 1 109 . 1 1 14 14 PHE HD1 H 1 7.24 0.01 . 3 . . . . 14 F HD1 . 15579 1 110 . 1 1 14 14 PHE HD2 H 1 7.24 0.01 . 3 . . . . 14 F HD2 . 15579 1 111 . 1 1 14 14 PHE HE1 H 1 7.28 0.01 . 3 . . . . 14 F HE1 . 15579 1 112 . 1 1 14 14 PHE HE2 H 1 7.28 0.01 . 3 . . . . 14 F HE2 . 15579 1 113 . 1 1 14 14 PHE HZ H 1 7.23 0.01 . 1 . . . . 14 F HZ . 15579 1 114 . 1 1 14 14 PHE CA C 13 61.44 0.01 . 1 . . . . 14 F CA . 15579 1 115 . 1 1 14 14 PHE CB C 13 39.89 0.01 . 1 . . . . 14 F CB . 15579 1 116 . 1 1 14 14 PHE CD1 C 13 132.16 0.01 . 3 . . . . 14 F CD1 . 15579 1 117 . 1 1 14 14 PHE CD2 C 13 132.16 0.01 . 3 . . . . 14 F CD2 . 15579 1 118 . 1 1 14 14 PHE CE1 C 13 131.96 0.01 . 3 . . . . 14 F CE1 . 15579 1 119 . 1 1 14 14 PHE CE2 C 13 131.96 0.01 . 3 . . . . 14 F CE2 . 15579 1 120 . 1 1 14 14 PHE CZ C 13 130.55 0.01 . 1 . . . . 14 F CZ . 15579 1 121 . 1 1 15 15 VAL H H 1 7.89 0.01 . 1 . . . . 15 V HN . 15579 1 122 . 1 1 15 15 VAL HA H 1 3.56 0.01 . 1 . . . . 15 V HA . 15579 1 123 . 1 1 15 15 VAL HB H 1 2.12 0.01 . 1 . . . . 15 V HB . 15579 1 124 . 1 1 15 15 VAL HG11 H 1 1.11 0.01 . 1 . . . . 15 V HG11 . 15579 1 125 . 1 1 15 15 VAL HG12 H 1 1.11 0.01 . 1 . . . . 15 V HG12 . 15579 1 126 . 1 1 15 15 VAL HG13 H 1 1.11 0.01 . 1 . . . . 15 V HG13 . 15579 1 127 . 1 1 15 15 VAL HG21 H 1 0.96 0.01 . 1 . . . . 15 V HG21 . 15579 1 128 . 1 1 15 15 VAL HG22 H 1 0.96 0.01 . 1 . . . . 15 V HG22 . 15579 1 129 . 1 1 15 15 VAL HG23 H 1 0.96 0.01 . 1 . . . . 15 V HG23 . 15579 1 130 . 1 1 15 15 VAL CA C 13 67.38 0.01 . 1 . . . . 15 V CA . 15579 1 131 . 1 1 15 15 VAL CB C 13 32.58 0.01 . 1 . . . . 15 V CB . 15579 1 132 . 1 1 15 15 VAL CG1 C 13 22.77 0.01 . 2 . . . . 15 V CG1 . 15579 1 133 . 1 1 15 15 VAL CG2 C 13 21.18 0.01 . 2 . . . . 15 V CG2 . 15579 1 134 . 1 1 16 16 GLY H H 1 7.76 0.01 . 1 . . . . 16 G HN . 15579 1 135 . 1 1 16 16 GLY HA2 H 1 3.79 0.01 . 1 . . . . 16 G HA2 . 15579 1 136 . 1 1 16 16 GLY HA3 H 1 3.79 0.01 . 1 . . . . 16 G HA3 . 15579 1 137 . 1 1 16 16 GLY CA C 13 47.97 0.01 . 1 . . . . 16 G CA . 15579 1 138 . 1 1 17 17 LEU H H 1 7.82 0.01 . 1 . . . . 17 L HN . 15579 1 139 . 1 1 17 17 LEU HA H 1 4.19 0.01 . 1 . . . . 17 L HA . 15579 1 140 . 1 1 17 17 LEU HB2 H 1 1.90 0.01 . 2 . . . . 17 L HB2 . 15579 1 141 . 1 1 17 17 LEU HB3 H 1 1.63 0.01 . 2 . . . . 17 L HB3 . 15579 1 142 . 1 1 17 17 LEU HD11 H 1 0.94 0.01 . 1 . . . . 17 L HD11 . 15579 1 143 . 1 1 17 17 LEU HD12 H 1 0.94 0.01 . 1 . . . . 17 L HD12 . 15579 1 144 . 1 1 17 17 LEU HD13 H 1 0.94 0.01 . 1 . . . . 17 L HD13 . 15579 1 145 . 1 1 17 17 LEU HD21 H 1 0.89 0.01 . 1 . . . . 17 L HD21 . 15579 1 146 . 1 1 17 17 LEU HD22 H 1 0.89 0.01 . 1 . . . . 17 L HD22 . 15579 1 147 . 1 1 17 17 LEU HD23 H 1 0.89 0.01 . 1 . . . . 17 L HD23 . 15579 1 148 . 1 1 17 17 LEU HG H 1 1.80 0.01 . 1 . . . . 17 L HG . 15579 1 149 . 1 1 17 17 LEU CA C 13 58.80 0.01 . 1 . . . . 17 L CA . 15579 1 150 . 1 1 17 17 LEU CB C 13 42.63 0.01 . 1 . . . . 17 L CB . 15579 1 151 . 1 1 17 17 LEU CD1 C 13 25.00 0.01 . 2 . . . . 17 L CD1 . 15579 1 152 . 1 1 17 17 LEU CG C 13 27.67 0.01 . 1 . . . . 17 L CG . 15579 1 153 . 1 1 18 18 VAL H H 1 8.03 0.01 . 1 . . . . 18 V HN . 15579 1 154 . 1 1 18 18 VAL HA H 1 3.50 0.01 . 1 . . . . 18 V HA . 15579 1 155 . 1 1 18 18 VAL HB H 1 2.23 0.01 . 1 . . . . 18 V HB . 15579 1 156 . 1 1 18 18 VAL HG11 H 1 0.88 0.01 . 1 . . . . 18 V HG11 . 15579 1 157 . 1 1 18 18 VAL HG12 H 1 0.88 0.01 . 1 . . . . 18 V HG12 . 15579 1 158 . 1 1 18 18 VAL HG13 H 1 0.88 0.01 . 1 . . . . 18 V HG13 . 15579 1 159 . 1 1 18 18 VAL HG21 H 1 0.80 0.01 . 1 . . . . 18 V HG21 . 15579 1 160 . 1 1 18 18 VAL HG22 H 1 0.80 0.01 . 1 . . . . 18 V HG22 . 15579 1 161 . 1 1 18 18 VAL HG23 H 1 0.80 0.01 . 1 . . . . 18 V HG23 . 15579 1 162 . 1 1 18 18 VAL CA C 13 68.00 0.01 . 1 . . . . 18 V CA . 15579 1 163 . 1 1 18 18 VAL CB C 13 32.31 0.01 . 1 . . . . 18 V CB . 15579 1 164 . 1 1 18 18 VAL CG1 C 13 21.40 0.01 . 2 . . . . 18 V CG1 . 15579 1 165 . 1 1 18 18 VAL CG2 C 13 22.83 0.01 . 2 . . . . 18 V CG2 . 15579 1 166 . 1 1 19 19 LEU H H 1 8.33 0.01 . 1 . . . . 19 L HN . 15579 1 167 . 1 1 19 19 LEU HA H 1 4.05 0.01 . 1 . . . . 19 L HA . 15579 1 168 . 1 1 19 19 LEU HB2 H 1 1.96 0.01 . 2 . . . . 19 L HB2 . 15579 1 169 . 1 1 19 19 LEU HB3 H 1 1.51 0.01 . 2 . . . . 19 L HB3 . 15579 1 170 . 1 1 19 19 LEU HD11 H 1 0.87 0.01 . 1 . . . . 19 L HD11 . 15579 1 171 . 1 1 19 19 LEU HD12 H 1 0.87 0.01 . 1 . . . . 19 L HD12 . 15579 1 172 . 1 1 19 19 LEU HD13 H 1 0.87 0.01 . 1 . . . . 19 L HD13 . 15579 1 173 . 1 1 19 19 LEU HD21 H 1 0.87 0.01 . 1 . . . . 19 L HD21 . 15579 1 174 . 1 1 19 19 LEU HD22 H 1 0.87 0.01 . 1 . . . . 19 L HD22 . 15579 1 175 . 1 1 19 19 LEU HD23 H 1 0.87 0.01 . 1 . . . . 19 L HD23 . 15579 1 176 . 1 1 19 19 LEU HG H 1 1.88 0.01 . 1 . . . . 19 L HG . 15579 1 177 . 1 1 19 19 LEU CA C 13 59.21 0.01 . 1 . . . . 19 L CA . 15579 1 178 . 1 1 19 19 LEU CB C 13 42.26 0.01 . 1 . . . . 19 L CB . 15579 1 179 . 1 1 19 19 LEU CG C 13 27.53 0.01 . 1 . . . . 19 L CG . 15579 1 180 . 1 1 20 20 LEU H H 1 8.26 0.01 . 1 . . . . 20 L HN . 15579 1 181 . 1 1 20 20 LEU HA H 1 4.16 0.01 . 1 . . . . 20 L HA . 15579 1 182 . 1 1 20 20 LEU HB2 H 1 1.95 0.01 . 2 . . . . 20 L HB2 . 15579 1 183 . 1 1 20 20 LEU HB3 H 1 1.70 0.01 . 2 . . . . 20 L HB3 . 15579 1 184 . 1 1 20 20 LEU HD11 H 1 0.91 0.01 . 1 . . . . 20 L HD11 . 15579 1 185 . 1 1 20 20 LEU HD12 H 1 0.91 0.01 . 1 . . . . 20 L HD12 . 15579 1 186 . 1 1 20 20 LEU HD13 H 1 0.91 0.01 . 1 . . . . 20 L HD13 . 15579 1 187 . 1 1 20 20 LEU HD21 H 1 0.91 0.01 . 1 . . . . 20 L HD21 . 15579 1 188 . 1 1 20 20 LEU HD22 H 1 0.91 0.01 . 1 . . . . 20 L HD22 . 15579 1 189 . 1 1 20 20 LEU HD23 H 1 0.91 0.01 . 1 . . . . 20 L HD23 . 15579 1 190 . 1 1 20 20 LEU HG H 1 1.81 0.01 . 1 . . . . 20 L HG . 15579 1 191 . 1 1 20 20 LEU CA C 13 58.80 0.01 . 1 . . . . 20 L CA . 15579 1 192 . 1 1 20 20 LEU CB C 13 43.19 0.01 . 1 . . . . 20 L CB . 15579 1 193 . 1 1 20 20 LEU CD1 C 13 24.86 0.01 . 5 . . . . 20 L CD1 . 15579 1 194 . 1 1 20 20 LEU CD2 C 13 24.86 0.01 . 5 . . . . 20 L CD2 . 15579 1 195 . 1 1 20 20 LEU CG C 13 27.71 0.01 . 1 . . . . 20 L CG . 15579 1 196 . 1 1 21 21 THR H H 1 7.94 0.01 . 1 . . . . 21 T HN . 15579 1 197 . 1 1 21 21 THR HA H 1 4.12 0.01 . 1 . . . . 21 T HA . 15579 1 198 . 1 1 21 21 THR HB H 1 4.41 0.01 . 1 . . . . 21 T HB . 15579 1 199 . 1 1 21 21 THR HG21 H 1 1.31 0.01 . 1 . . . . 21 T HG21 . 15579 1 200 . 1 1 21 21 THR HG22 H 1 1.31 0.01 . 1 . . . . 21 T HG22 . 15579 1 201 . 1 1 21 21 THR HG23 H 1 1.31 0.01 . 1 . . . . 21 T HG23 . 15579 1 202 . 1 1 21 21 THR CA C 13 66.32 0.01 . 1 . . . . 21 T CA . 15579 1 203 . 1 1 21 21 THR CB C 13 64.75 0.01 . 1 . . . . 21 T CB . 15579 1 204 . 1 1 21 21 THR CG2 C 13 21.59 0.01 . 1 . . . . 21 T CG2 . 15579 1 205 . 1 1 22 22 LEU H H 1 8.04 0.01 . 1 . . . . 22 L HN . 15579 1 206 . 1 1 22 22 LEU HA H 1 4.43 0.01 . 1 . . . . 22 L HA . 15579 1 207 . 1 1 22 22 LEU HB2 H 1 1.87 0.01 . 2 . . . . 22 L HB2 . 15579 1 208 . 1 1 22 22 LEU HB3 H 1 1.66 0.01 . 2 . . . . 22 L HB3 . 15579 1 209 . 1 1 22 22 LEU HD11 H 1 0.88 0.01 . 1 . . . . 22 L HD11 . 15579 1 210 . 1 1 22 22 LEU HD12 H 1 0.88 0.01 . 1 . . . . 22 L HD12 . 15579 1 211 . 1 1 22 22 LEU HD13 H 1 0.88 0.01 . 1 . . . . 22 L HD13 . 15579 1 212 . 1 1 22 22 LEU HD21 H 1 0.88 0.01 . 1 . . . . 22 L HD21 . 15579 1 213 . 1 1 22 22 LEU HD22 H 1 0.88 0.01 . 1 . . . . 22 L HD22 . 15579 1 214 . 1 1 22 22 LEU HD23 H 1 0.88 0.01 . 1 . . . . 22 L HD23 . 15579 1 215 . 1 1 22 22 LEU HG H 1 1.88 0.01 . 1 . . . . 22 L HG . 15579 1 216 . 1 1 22 22 LEU CA C 13 56.70 0.01 . 1 . . . . 22 L CA . 15579 1 217 . 1 1 22 22 LEU CB C 13 43.41 0.01 . 1 . . . . 22 L CB . 15579 1 218 . 1 1 22 22 LEU CG C 13 27.51 0.01 . 1 . . . . 22 L CG . 15579 1 219 . 1 1 23 23 SER H H 1 7.69 0.01 . 1 . . . . 23 S HN . 15579 1 220 . 1 1 23 23 SER HA H 1 4.59 0.01 . 1 . . . . 23 S HA . 15579 1 221 . 1 1 23 23 SER HB2 H 1 4.02 0.01 . 1 . . . . 23 S HB2 . 15579 1 222 . 1 1 23 23 SER HB3 H 1 4.02 0.01 . 1 . . . . 23 S HB3 . 15579 1 223 . 1 1 23 23 SER CB C 13 64.20 0.01 . 1 . . . . 23 S CB . 15579 1 224 . 1 1 24 24 PRO HA H 1 4.41 0.01 . 1 . . . . 24 P HA . 15579 1 225 . 1 1 24 24 PRO HB2 H 1 2.25 0.01 . 2 . . . . 24 P HB2 . 15579 1 226 . 1 1 24 24 PRO HB3 H 1 1.71 0.01 . 2 . . . . 24 P HB3 . 15579 1 227 . 1 1 24 24 PRO HD2 H 1 3.88 0.01 . 2 . . . . 24 P HD2 . 15579 1 228 . 1 1 24 24 PRO HD3 H 1 3.64 0.01 . 2 . . . . 24 P HD3 . 15579 1 229 . 1 1 24 24 PRO HG2 H 1 2.01 0.01 . 1 . . . . 24 P HG2 . 15579 1 230 . 1 1 24 24 PRO HG3 H 1 2.01 0.01 . 1 . . . . 24 P HG3 . 15579 1 231 . 1 1 24 24 PRO CB C 13 32.41 0.01 . 1 . . . . 24 P CB . 15579 1 232 . 1 1 24 24 PRO CD C 13 51.44 0.01 . 1 . . . . 24 P CD . 15579 1 233 . 1 1 24 24 PRO CG C 13 28.28 0.01 . 1 . . . . 24 P CG . 15579 1 234 . 1 1 25 25 HIS H H 1 8.15 0.01 . 1 . . . . 25 H HN . 15579 1 235 . 1 1 25 25 HIS HA H 1 4.69 0.01 . 1 . . . . 25 H HA . 15579 1 236 . 1 1 25 25 HIS HB2 H 1 3.25 0.01 . 2 . . . . 25 H HB2 . 15579 1 237 . 1 1 25 25 HIS HB3 H 1 3.14 0.01 . 2 . . . . 25 H HB3 . 15579 1 238 . 1 1 25 25 HIS HD2 H 1 7.28 0.01 . 1 . . . . 25 H HD2 . 15579 1 239 . 1 1 25 25 HIS HE1 H 1 8.58 0.01 . 1 . . . . 25 H HE1 . 15579 1 240 . 1 1 25 25 HIS CB C 13 29.68 0.01 . 1 . . . . 25 H CB . 15579 1 241 . 1 1 25 25 HIS CD2 C 13 121.10 0.01 . 1 . . . . 25 H CD2 . 15579 1 242 . 1 1 25 25 HIS CE1 C 13 137.00 0.01 . 1 . . . . 25 H CE1 . 15579 1 243 . 1 1 26 26 TYR H H 1 7.86 0.01 . 1 . . . . 26 Y HN . 15579 1 244 . 1 1 26 26 TYR HA H 1 4.97 0.01 . 1 . . . . 26 Y HA . 15579 1 245 . 1 1 26 26 TYR HB2 H 1 3.13 0.01 . 2 . . . . 26 Y HB2 . 15579 1 246 . 1 1 26 26 TYR HB3 H 1 2.99 0.01 . 2 . . . . 26 Y HB3 . 15579 1 247 . 1 1 26 26 TYR HD1 H 1 7.15 0.01 . 1 . . . . 26 Y HD1 . 15579 1 248 . 1 1 26 26 TYR HD2 H 1 7.15 0.01 . 1 . . . . 26 Y HD2 . 15579 1 249 . 1 1 26 26 TYR HE1 H 1 6.85 0.01 . 1 . . . . 26 Y HE1 . 15579 1 250 . 1 1 26 26 TYR HE2 H 1 6.85 0.01 . 1 . . . . 26 Y HE2 . 15579 1 251 . 1 1 26 26 TYR CB C 13 39.87 0.01 . 1 . . . . 26 Y CB . 15579 1 252 . 1 1 26 26 TYR CD1 C 13 133.92 0.01 . 3 . . . . 26 Y CD1 . 15579 1 253 . 1 1 26 26 TYR CD2 C 13 133.92 0.01 . 3 . . . . 26 Y CD2 . 15579 1 254 . 1 1 26 26 TYR CE1 C 13 118.96 0.01 . 3 . . . . 26 Y CE1 . 15579 1 255 . 1 1 26 26 TYR CE2 C 13 118.96 0.01 . 3 . . . . 26 Y CE2 . 15579 1 256 . 1 1 27 27 LYS H H 1 7.79 0.01 . 1 . . . . 27 K HN . 15579 1 257 . 1 1 27 27 LYS HA H 1 4.37 0.01 . 1 . . . . 27 K HA . 15579 1 258 . 1 1 27 27 LYS HB2 H 1 1.91 0.01 . 2 . . . . 27 K HB2 . 15579 1 259 . 1 1 27 27 LYS HB3 H 1 1.78 0.01 . 2 . . . . 27 K HB3 . 15579 1 260 . 1 1 27 27 LYS HD2 H 1 1.72 0.01 . 1 . . . . 27 K HD2 . 15579 1 261 . 1 1 27 27 LYS HD3 H 1 1.72 0.01 . 1 . . . . 27 K HD3 . 15579 1 262 . 1 1 27 27 LYS HE2 H 1 3.02 0.01 . 1 . . . . 27 K HE2 . 15579 1 263 . 1 1 27 27 LYS HE3 H 1 3.02 0.01 . 1 . . . . 27 K HE3 . 15579 1 264 . 1 1 27 27 LYS HG2 H 1 1.43 0.01 . 1 . . . . 27 K HG2 . 15579 1 265 . 1 1 27 27 LYS HG3 H 1 1.43 0.01 . 1 . . . . 27 K HG3 . 15579 1 266 . 1 1 27 27 LYS CA C 13 56.44 0.01 . 1 . . . . 27 K CA . 15579 1 267 . 1 1 27 27 LYS CB C 13 34.04 0.01 . 1 . . . . 27 K CB . 15579 1 268 . 1 1 27 27 LYS CD C 13 29.86 0.01 . 1 . . . . 27 K CD . 15579 1 269 . 1 1 27 27 LYS CE C 13 43.08 0.01 . 1 . . . . 27 K CE . 15579 1 270 . 1 1 27 27 LYS CG C 13 25.37 0.01 . 1 . . . . 27 K CG . 15579 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 15579 1 1 48 15579 1 2 56 15579 1 2 63 15579 1 2 76 15579 1 2 91 15579 1 3 193 15579 1 3 194 15579 1 stop_ save_