data_25570 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25570 _Entry.Title ; Structure of the C-terminal membrane domain of HCV NS5B protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-04-15 _Entry.Accession_date 2015-04-21 _Entry.Last_release_date 2016-04-18 _Entry.Original_release_date 2016-04-18 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure of the C-terminal membrane domain of HCV NS5B protein' _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 Roland Montserret . . . . 25570 2 Francois Penin . . . . 25570 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' . 25570 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Hepatitis C virus' . 25570 'Membrane domain' . 25570 'NS5B protein' . 25570 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25570 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 25570 '15N chemical shifts' 24 25570 '1H chemical shifts' 212 25570 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-04-18 . original BMRB . 25570 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N1P 'BMRB Entry Tracking System' 25570 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25570 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of the C-terminal membrane domain of HCV NS5B protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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 Roland Montserret . . . . 25570 1 2 Francois Penin . . . . 25570 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25570 _Assembly.ID 1 _Assembly.Name ns5bc _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 ns5bc 1 $ns5bc A . yes native no no . . . 25570 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ns5bc _Entity.Sf_category entity _Entity.Sf_framecode ns5bc _Entity.Entry_ID 25570 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; HSVSHARPRWFWFSLLLLAA GVGIYLLPNR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'His-1 to Arg-30' _Entity.Polymer_author_seq_details 'NS5B genotype 1a' _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment NS5B(562-591) _Entity.Mutation 'mutant C575S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3483.139 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . yes GB AF009606 . . . . . . . . . . . . . . . . 25570 1 . yes UNP P27958 . . . . . . . . . . . . . . . . 25570 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HIS . 25570 1 2 2 SER . 25570 1 3 3 VAL . 25570 1 4 4 SER . 25570 1 5 5 HIS . 25570 1 6 6 ALA . 25570 1 7 7 ARG . 25570 1 8 8 PRO . 25570 1 9 9 ARG . 25570 1 10 10 TRP . 25570 1 11 11 PHE . 25570 1 12 12 TRP . 25570 1 13 13 PHE . 25570 1 14 14 SER . 25570 1 15 15 LEU . 25570 1 16 16 LEU . 25570 1 17 17 LEU . 25570 1 18 18 LEU . 25570 1 19 19 ALA . 25570 1 20 20 ALA . 25570 1 21 21 GLY . 25570 1 22 22 VAL . 25570 1 23 23 GLY . 25570 1 24 24 ILE . 25570 1 25 25 TYR . 25570 1 26 26 LEU . 25570 1 27 27 LEU . 25570 1 28 28 PRO . 25570 1 29 29 ASN . 25570 1 30 30 ARG . 25570 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 . HIS 1 1 25570 1 . SER 2 2 25570 1 . VAL 3 3 25570 1 . SER 4 4 25570 1 . HIS 5 5 25570 1 . ALA 6 6 25570 1 . ARG 7 7 25570 1 . PRO 8 8 25570 1 . ARG 9 9 25570 1 . TRP 10 10 25570 1 . PHE 11 11 25570 1 . TRP 12 12 25570 1 . PHE 13 13 25570 1 . SER 14 14 25570 1 . LEU 15 15 25570 1 . LEU 16 16 25570 1 . LEU 17 17 25570 1 . LEU 18 18 25570 1 . ALA 19 19 25570 1 . ALA 20 20 25570 1 . GLY 21 21 25570 1 . VAL 22 22 25570 1 . GLY 23 23 25570 1 . ILE 24 24 25570 1 . TYR 25 25 25570 1 . LEU 26 26 25570 1 . LEU 27 27 25570 1 . PRO 28 28 25570 1 . ASN 29 29 25570 1 . ARG 30 30 25570 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 25570 _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 $ns5bc . 31646 virus . HCV . . . Viruses . Hepacivirus 'Hepatitis C virus' 'genotype 1a' . . . . . . . . . . . 'accession number SwissProt/Uniprot AF009606' 25570 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 25570 _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 $ns5bc . 'chemical synthesis' . . . . . . . . . . . . . . . . 25570 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25570 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'natural abundance' . . 1 $ns5bc . protein 1.4 . . mM 0.05 . . . 25570 1 2 SDS [U-2H] . . . . . . 1 . . M . . . . 25570 1 3 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 25570 1 4 D2O [U-2H] . . . . . solvent 5 . . % . . . . 25570 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 25570 _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 pressure 1 . atm 25570 1 temperature 298 0.2 K 25570 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25570 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25570 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25570 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25570 _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 . . 25570 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25570 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25570 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25570 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25570 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25570 _Software.ID 4 _Software.Name X-PLOR_NIH _Software.Version 2.34 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25570 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25570 4 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 25570 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25570 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 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 25570 _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 . . . 25570 1 2 spectrometer_2 Bruker Avance . 1000 . . . 25570 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 25570 _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 . . . . . . . . . . . . . . . . 25570 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25570 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25570 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25570 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25570 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25570 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 25570 _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 . . . . . 25570 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25570 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25570 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 25570 _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 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' 1 $sample_1 isotropic 25570 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25570 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25570 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 25570 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 HIS HA H 1 4.261 0.01 . 1 . . . A 1 HIS HA . 25570 1 2 . 1 1 1 1 HIS HB2 H 1 3.246 0.005 . 1 . . . A 1 HIS HB2 . 25570 1 3 . 1 1 1 1 HIS HB3 H 1 3.246 0.005 . 1 . . . A 1 HIS HB3 . 25570 1 4 . 1 1 1 1 HIS HD2 H 1 7.368 0.01 . 1 . . . A 1 HIS HD2 . 25570 1 5 . 1 1 1 1 HIS HE1 H 1 8.618 0.01 . 1 . . . A 1 HIS HE1 . 25570 1 6 . 1 1 1 1 HIS CA C 13 55.309 0.1 . 1 . . . A 1 HIS CA . 25570 1 7 . 1 1 1 1 HIS CB C 13 29.192 0.1 . 1 . . . A 1 HIS CB . 25570 1 8 . 1 1 1 1 HIS CD2 C 13 122.325 0.1 . 1 . . . A 1 HIS CD2 . 25570 1 9 . 1 1 1 1 HIS CE1 C 13 138.095 0.1 . 1 . . . A 1 HIS CE1 . 25570 1 10 . 1 1 2 2 SER H H 1 8.406 0.001 . 1 . . . A 2 SER H . 25570 1 11 . 1 1 2 2 SER HA H 1 4.552 0.001 . 1 . . . A 2 SER HA . 25570 1 12 . 1 1 2 2 SER HB2 H 1 3.706 0.01 . 2 . . . A 2 SER HB2 . 25570 1 13 . 1 1 2 2 SER HB3 H 1 3.672 0.01 . 2 . . . A 2 SER HB3 . 25570 1 14 . 1 1 2 2 SER CA C 13 58.308 0.1 . 1 . . . A 2 SER CA . 25570 1 15 . 1 1 2 2 SER CB C 13 64.680 0.008 . 1 . . . A 2 SER CB . 25570 1 16 . 1 1 2 2 SER N N 15 118.292 0.1 . 1 . . . A 2 SER N . 25570 1 17 . 1 1 3 3 VAL H H 1 8.049 0.003 . 1 . . . A 3 VAL H . 25570 1 18 . 1 1 3 3 VAL HA H 1 4.171 0.001 . 1 . . . A 3 VAL HA . 25570 1 19 . 1 1 3 3 VAL HB H 1 2.037 0.002 . 1 . . . A 3 VAL HB . 25570 1 20 . 1 1 3 3 VAL HG11 H 1 0.790 0.01 . 1 . . . A 3 VAL HG11 . 25570 1 21 . 1 1 3 3 VAL HG12 H 1 0.790 0.01 . 1 . . . A 3 VAL HG12 . 25570 1 22 . 1 1 3 3 VAL HG13 H 1 0.790 0.01 . 1 . . . A 3 VAL HG13 . 25570 1 23 . 1 1 3 3 VAL HG21 H 1 0.766 0.01 . 1 . . . A 3 VAL HG21 . 25570 1 24 . 1 1 3 3 VAL HG22 H 1 0.766 0.01 . 1 . . . A 3 VAL HG22 . 25570 1 25 . 1 1 3 3 VAL HG23 H 1 0.766 0.01 . 1 . . . A 3 VAL HG23 . 25570 1 26 . 1 1 3 3 VAL CA C 13 62.309 0.1 . 1 . . . A 3 VAL CA . 25570 1 27 . 1 1 3 3 VAL CB C 13 33.033 0.1 . 1 . . . A 3 VAL CB . 25570 1 28 . 1 1 3 3 VAL CG1 C 13 21.744 0.1 . 2 . . . A 3 VAL CG1 . 25570 1 29 . 1 1 3 3 VAL CG2 C 13 20.639 0.1 . 2 . . . A 3 VAL CG2 . 25570 1 30 . 1 1 3 3 VAL N N 15 120.313 0.1 . 1 . . . A 3 VAL N . 25570 1 31 . 1 1 4 4 SER H H 1 8.172 0.001 . 1 . . . A 4 SER H . 25570 1 32 . 1 1 4 4 SER HA H 1 4.228 0.002 . 1 . . . A 4 SER HA . 25570 1 33 . 1 1 4 4 SER HB2 H 1 3.742 0.001 . 2 . . . A 4 SER HB2 . 25570 1 34 . 1 1 4 4 SER HB3 H 1 3.671 0.01 . 2 . . . A 4 SER HB3 . 25570 1 35 . 1 1 4 4 SER CA C 13 59.230 0.1 . 1 . . . A 4 SER CA . 25570 1 36 . 1 1 4 4 SER CB C 13 64.237 0.007 . 1 . . . A 4 SER CB . 25570 1 37 . 1 1 4 4 SER N N 15 118.475 0.1 . 1 . . . A 4 SER N . 25570 1 38 . 1 1 5 5 HIS H H 1 8.074 0.003 . 1 . . . A 5 HIS H . 25570 1 39 . 1 1 5 5 HIS HA H 1 4.595 0.001 . 1 . . . A 5 HIS HA . 25570 1 40 . 1 1 5 5 HIS HB2 H 1 3.213 0.001 . 2 . . . A 5 HIS HB2 . 25570 1 41 . 1 1 5 5 HIS HB3 H 1 3.037 0.001 . 2 . . . A 5 HIS HB3 . 25570 1 42 . 1 1 5 5 HIS HD2 H 1 7.177 0.01 . 1 . . . A 5 HIS HD2 . 25570 1 43 . 1 1 5 5 HIS HE1 H 1 8.410 0.01 . 1 . . . A 5 HIS HE1 . 25570 1 44 . 1 1 5 5 HIS CA C 13 55.502 0.1 . 1 . . . A 5 HIS CA . 25570 1 45 . 1 1 5 5 HIS CB C 13 28.866 0.003 . 1 . . . A 5 HIS CB . 25570 1 46 . 1 1 5 5 HIS CD2 C 13 120.751 0.1 . 1 . . . A 5 HIS CD2 . 25570 1 47 . 1 1 5 5 HIS CE1 C 13 136.729 0.1 . 1 . . . A 5 HIS CE1 . 25570 1 48 . 1 1 5 5 HIS N N 15 119.435 0.1 . 1 . . . A 5 HIS N . 25570 1 49 . 1 1 6 6 ALA H H 1 8.141 0.004 . 1 . . . A 6 ALA H . 25570 1 50 . 1 1 6 6 ALA HA H 1 4.250 0.001 . 1 . . . A 6 ALA HA . 25570 1 51 . 1 1 6 6 ALA HB1 H 1 1.232 0.002 . 1 . . . A 6 ALA HB1 . 25570 1 52 . 1 1 6 6 ALA HB2 H 1 1.232 0.002 . 1 . . . A 6 ALA HB2 . 25570 1 53 . 1 1 6 6 ALA HB3 H 1 1.232 0.002 . 1 . . . A 6 ALA HB3 . 25570 1 54 . 1 1 6 6 ALA CA C 13 53.201 0.1 . 1 . . . A 6 ALA CA . 25570 1 55 . 1 1 6 6 ALA CB C 13 19.496 0.1 . 1 . . . A 6 ALA CB . 25570 1 56 . 1 1 6 6 ALA N N 15 123.886 0.1 . 1 . . . A 6 ALA N . 25570 1 57 . 1 1 7 7 ARG H H 1 8.005 0.005 . 1 . . . A 7 ARG H . 25570 1 58 . 1 1 7 7 ARG HA H 1 4.299 0.002 . 1 . . . A 7 ARG HA . 25570 1 59 . 1 1 7 7 ARG HB2 H 1 1.816 0.002 . 2 . . . A 7 ARG HB2 . 25570 1 60 . 1 1 7 7 ARG HB3 H 1 1.692 0.01 . 2 . . . A 7 ARG HB3 . 25570 1 61 . 1 1 7 7 ARG HD2 H 1 3.051 0.01 . 1 . . . A 7 ARG HD2 . 25570 1 62 . 1 1 7 7 ARG HD3 H 1 3.051 0.01 . 1 . . . A 7 ARG HD3 . 25570 1 63 . 1 1 7 7 ARG HE H 1 6.960 0.01 . 1 . . . A 7 ARG HE . 25570 1 64 . 1 1 7 7 ARG CA C 13 55.179 0.1 . 1 . . . A 7 ARG CA . 25570 1 65 . 1 1 7 7 ARG CB C 13 31.075 0.012 . 1 . . . A 7 ARG CB . 25570 1 66 . 1 1 7 7 ARG CD C 13 43.855 0.1 . 1 . . . A 7 ARG CD . 25570 1 67 . 1 1 7 7 ARG N N 15 115.319 0.1 . 1 . . . A 7 ARG N . 25570 1 68 . 1 1 8 8 PRO HA H 1 4.271 0.001 . 1 . . . A 8 PRO HA . 25570 1 69 . 1 1 8 8 PRO HB2 H 1 2.139 0.01 . 2 . . . A 8 PRO HB2 . 25570 1 70 . 1 1 8 8 PRO HB3 H 1 1.729 0.01 . 2 . . . A 8 PRO HB3 . 25570 1 71 . 1 1 8 8 PRO HG2 H 1 1.900 0.01 . 1 . . . A 8 PRO HG2 . 25570 1 72 . 1 1 8 8 PRO HG3 H 1 1.900 0.01 . 1 . . . A 8 PRO HG3 . 25570 1 73 . 1 1 8 8 PRO HD2 H 1 3.470 0.010 . 1 . . . A 8 PRO HD2 . 25570 1 74 . 1 1 8 8 PRO HD3 H 1 3.470 0.010 . 1 . . . A 8 PRO HD3 . 25570 1 75 . 1 1 8 8 PRO CA C 13 64.761 0.1 . 1 . . . A 8 PRO CA . 25570 1 76 . 1 1 8 8 PRO CB C 13 31.878 0.037 . 1 . . . A 8 PRO CB . 25570 1 77 . 1 1 8 8 PRO CG C 13 27.984 0.1 . 1 . . . A 8 PRO CG . 25570 1 78 . 1 1 8 8 PRO CD C 13 51.183 0.1 . 1 . . . A 8 PRO CD . 25570 1 79 . 1 1 9 9 ARG H H 1 8.418 0.003 . 1 . . . A 9 ARG H . 25570 1 80 . 1 1 9 9 ARG HA H 1 3.978 0.001 . 1 . . . A 9 ARG HA . 25570 1 81 . 1 1 9 9 ARG HB2 H 1 1.913 0.008 . 2 . . . A 9 ARG HB2 . 25570 1 82 . 1 1 9 9 ARG HB3 H 1 1.805 0.001 . 2 . . . A 9 ARG HB3 . 25570 1 83 . 1 1 9 9 ARG HG2 H 1 1.706 0.01 . 2 . . . A 9 ARG HG2 . 25570 1 84 . 1 1 9 9 ARG HG3 H 1 1.530 0.01 . 2 . . . A 9 ARG HG3 . 25570 1 85 . 1 1 9 9 ARG HD2 H 1 3.123 0.01 . 1 . . . A 9 ARG HD2 . 25570 1 86 . 1 1 9 9 ARG HD3 H 1 3.123 0.01 . 1 . . . A 9 ARG HD3 . 25570 1 87 . 1 1 9 9 ARG HE H 1 7.010 0.01 . 1 . . . A 9 ARG HE . 25570 1 88 . 1 1 9 9 ARG CA C 13 60.525 0.1 . 1 . . . A 9 ARG CA . 25570 1 89 . 1 1 9 9 ARG CB C 13 30.217 0.1 . 1 . . . A 9 ARG CB . 25570 1 90 . 1 1 9 9 ARG CD C 13 44.339 0.1 . 1 . . . A 9 ARG CD . 25570 1 91 . 1 1 10 10 TRP H H 1 7.449 0.004 . 1 . . . A 10 TRP H . 25570 1 92 . 1 1 10 10 TRP HA H 1 4.275 0.002 . 1 . . . A 10 TRP HA . 25570 1 93 . 1 1 10 10 TRP HB2 H 1 3.301 0.061 . 2 . . . A 10 TRP HB2 . 25570 1 94 . 1 1 10 10 TRP HE3 H 1 7.218 0.01 . 1 . . . A 10 TRP HE3 . 25570 1 95 . 1 1 10 10 TRP HZ2 H 1 7.369 0.01 . 1 . . . A 10 TRP HZ2 . 25570 1 96 . 1 1 10 10 TRP HZ3 H 1 6.853 0.01 . 1 . . . A 10 TRP HZ3 . 25570 1 97 . 1 1 10 10 TRP HH2 H 1 6.982 0.01 . 1 . . . A 10 TRP HH2 . 25570 1 98 . 1 1 10 10 TRP CA C 13 59.269 0.1 . 1 . . . A 10 TRP CA . 25570 1 99 . 1 1 10 10 TRP CE3 C 13 121.292 0.1 . 1 . . . A 10 TRP CE3 . 25570 1 100 . 1 1 10 10 TRP CZ2 C 13 115.019 0.1 . 1 . . . A 10 TRP CZ2 . 25570 1 101 . 1 1 10 10 TRP CZ3 C 13 121.554 0.1 . 1 . . . A 10 TRP CZ3 . 25570 1 102 . 1 1 10 10 TRP CH2 C 13 124.534 0.1 . 1 . . . A 10 TRP CH2 . 25570 1 103 . 1 1 10 10 TRP N N 15 112.718 0.1 . 1 . . . A 10 TRP N . 25570 1 104 . 1 1 11 11 PHE HB2 H 1 2.842 0.01 . 2 . . . A 11 PHE HB2 . 25570 1 105 . 1 1 11 11 PHE HB3 H 1 2.795 0.01 . 2 . . . A 11 PHE HB3 . 25570 1 106 . 1 1 11 11 PHE CB C 13 38.444 0.1 . 1 . . . A 11 PHE CB . 25570 1 107 . 1 1 12 12 TRP HA H 1 4.269 0.002 . 1 . . . A 12 TRP HA . 25570 1 108 . 1 1 12 12 TRP HB2 H 1 3.160 0.001 . 2 . . . A 12 TRP HB2 . 25570 1 109 . 1 1 12 12 TRP HB3 H 1 2.936 0.001 . 2 . . . A 12 TRP HB3 . 25570 1 110 . 1 1 12 12 TRP HE3 H 1 7.343 0.01 . 1 . . . A 12 TRP HE3 . 25570 1 111 . 1 1 12 12 TRP HZ2 H 1 7.427 0.01 . 1 . . . A 12 TRP HZ2 . 25570 1 112 . 1 1 12 12 TRP HZ3 H 1 6.805 0.01 . 1 . . . A 12 TRP HZ3 . 25570 1 113 . 1 1 12 12 TRP HH2 H 1 7.054 0.01 . 1 . . . A 12 TRP HH2 . 25570 1 114 . 1 1 12 12 TRP CE3 C 13 121.184 0.1 . 1 . . . A 12 TRP CE3 . 25570 1 115 . 1 1 12 12 TRP CZ2 C 13 115.344 0.1 . 1 . . . A 12 TRP CZ2 . 25570 1 116 . 1 1 12 12 TRP CZ3 C 13 121.633 0.1 . 1 . . . A 12 TRP CZ3 . 25570 1 117 . 1 1 12 12 TRP CH2 C 13 124.740 0.1 . 1 . . . A 12 TRP CH2 . 25570 1 118 . 1 1 13 13 PHE H H 1 7.954 0.027 . 1 . . . A 13 PHE H . 25570 1 119 . 1 1 13 13 PHE HA H 1 4.205 0.003 . 1 . . . A 13 PHE HA . 25570 1 120 . 1 1 13 13 PHE HB2 H 1 3.045 0.002 . 1 . . . A 13 PHE HB2 . 25570 1 121 . 1 1 13 13 PHE HB3 H 1 3.045 0.002 . 1 . . . A 13 PHE HB3 . 25570 1 122 . 1 1 13 13 PHE HD1 H 1 7.065 0.01 . 1 . . . A 13 PHE HD1 . 25570 1 123 . 1 1 13 13 PHE HD2 H 1 7.065 0.01 . 1 . . . A 13 PHE HD2 . 25570 1 124 . 1 1 13 13 PHE CA C 13 61.211 0.1 . 1 . . . A 13 PHE CA . 25570 1 125 . 1 1 13 13 PHE CB C 13 39.699 0.1 . 1 . . . A 13 PHE CB . 25570 1 126 . 1 1 13 13 PHE CD1 C 13 131.359 0.1 . 1 . . . A 13 PHE CD1 . 25570 1 127 . 1 1 13 13 PHE CD2 C 13 131.359 0.1 . 1 . . . A 13 PHE CD2 . 25570 1 128 . 1 1 13 13 PHE N N 15 121.217 0.1 . 1 . . . A 13 PHE N . 25570 1 129 . 1 1 14 14 SER H H 1 7.990 0.020 . 1 . . . A 14 SER H . 25570 1 130 . 1 1 14 14 SER HA H 1 3.882 0.005 . 1 . . . A 14 SER HA . 25570 1 131 . 1 1 14 14 SER HB2 H 1 3.692 0.001 . 1 . . . A 14 SER HB2 . 25570 1 132 . 1 1 14 14 SER HB3 H 1 3.692 0.001 . 1 . . . A 14 SER HB3 . 25570 1 133 . 1 1 14 14 SER CA C 13 63.844 0.1 . 1 . . . A 14 SER CA . 25570 1 134 . 1 1 14 14 SER CB C 13 63.332 0.1 . 1 . . . A 14 SER CB . 25570 1 135 . 1 1 14 14 SER N N 15 119.689 0.1 . 1 . . . A 14 SER N . 25570 1 136 . 1 1 15 15 LEU H H 1 7.356 0.002 . 1 . . . A 15 LEU H . 25570 1 137 . 1 1 15 15 LEU HA H 1 3.769 0.003 . 1 . . . A 15 LEU HA . 25570 1 138 . 1 1 15 15 LEU HB2 H 1 1.527 0.003 . 2 . . . A 15 LEU HB2 . 25570 1 139 . 1 1 15 15 LEU HB3 H 1 1.333 0.003 . 2 . . . A 15 LEU HB3 . 25570 1 140 . 1 1 15 15 LEU HG H 1 1.324 0.01 . 1 . . . A 15 LEU HG . 25570 1 141 . 1 1 15 15 LEU HD11 H 1 0.560 0.01 . 1 . . . A 15 LEU HD11 . 25570 1 142 . 1 1 15 15 LEU HD12 H 1 0.560 0.01 . 1 . . . A 15 LEU HD12 . 25570 1 143 . 1 1 15 15 LEU HD13 H 1 0.560 0.01 . 1 . . . A 15 LEU HD13 . 25570 1 144 . 1 1 15 15 LEU HD21 H 1 0.532 0.01 . 1 . . . A 15 LEU HD21 . 25570 1 145 . 1 1 15 15 LEU HD22 H 1 0.532 0.01 . 1 . . . A 15 LEU HD22 . 25570 1 146 . 1 1 15 15 LEU HD23 H 1 0.532 0.01 . 1 . . . A 15 LEU HD23 . 25570 1 147 . 1 1 15 15 LEU CA C 13 58.314 0.1 . 1 . . . A 15 LEU CA . 25570 1 148 . 1 1 15 15 LEU CB C 13 41.922 0.1 . 1 . . . A 15 LEU CB . 25570 1 149 . 1 1 15 15 LEU CG C 13 26.997 0.1 . 1 . . . A 15 LEU CG . 25570 1 150 . 1 1 15 15 LEU CD1 C 13 24.043 0.1 . 2 . . . A 15 LEU CD1 . 25570 1 151 . 1 1 15 15 LEU CD2 C 13 25.807 0.1 . 2 . . . A 15 LEU CD2 . 25570 1 152 . 1 1 15 15 LEU N N 15 120.731 0.1 . 1 . . . A 15 LEU N . 25570 1 153 . 1 1 16 16 LEU H H 1 7.596 0.005 . 1 . . . A 16 LEU H . 25570 1 154 . 1 1 16 16 LEU HA H 1 3.840 0.002 . 1 . . . A 16 LEU HA . 25570 1 155 . 1 1 16 16 LEU HB2 H 1 1.675 0.002 . 2 . . . A 16 LEU HB2 . 25570 1 156 . 1 1 16 16 LEU HB3 H 1 1.602 0.003 . 2 . . . A 16 LEU HB3 . 25570 1 157 . 1 1 16 16 LEU HG H 1 1.612 0.01 . 1 . . . A 16 LEU HG . 25570 1 158 . 1 1 16 16 LEU HD11 H 1 0.766 0.01 . 1 . . . A 16 LEU HD11 . 25570 1 159 . 1 1 16 16 LEU HD12 H 1 0.766 0.01 . 1 . . . A 16 LEU HD12 . 25570 1 160 . 1 1 16 16 LEU HD13 H 1 0.766 0.01 . 1 . . . A 16 LEU HD13 . 25570 1 161 . 1 1 16 16 LEU HD21 H 1 0.726 0.01 . 1 . . . A 16 LEU HD21 . 25570 1 162 . 1 1 16 16 LEU HD22 H 1 0.726 0.01 . 1 . . . A 16 LEU HD22 . 25570 1 163 . 1 1 16 16 LEU HD23 H 1 0.726 0.01 . 1 . . . A 16 LEU HD23 . 25570 1 164 . 1 1 16 16 LEU CA C 13 58.498 0.1 . 1 . . . A 16 LEU CA . 25570 1 165 . 1 1 16 16 LEU CB C 13 41.934 0.012 . 1 . . . A 16 LEU CB . 25570 1 166 . 1 1 16 16 LEU CG C 13 27.491 0.1 . 1 . . . A 16 LEU CG . 25570 1 167 . 1 1 16 16 LEU CD1 C 13 24.778 0.1 . 2 . . . A 16 LEU CD1 . 25570 1 168 . 1 1 16 16 LEU CD2 C 13 25.010 0.1 . 2 . . . A 16 LEU CD2 . 25570 1 169 . 1 1 16 16 LEU N N 15 118.509 0.1 . 1 . . . A 16 LEU N . 25570 1 170 . 1 1 17 17 LEU H H 1 7.707 0.002 . 1 . . . A 17 LEU H . 25570 1 171 . 1 1 17 17 LEU HA H 1 3.752 0.003 . 1 . . . A 17 LEU HA . 25570 1 172 . 1 1 17 17 LEU HB2 H 1 1.572 0.001 . 2 . . . A 17 LEU HB2 . 25570 1 173 . 1 1 17 17 LEU HB3 H 1 1.360 0.003 . 2 . . . A 17 LEU HB3 . 25570 1 174 . 1 1 17 17 LEU HG H 1 1.465 0.004 . 1 . . . A 17 LEU HG . 25570 1 175 . 1 1 17 17 LEU HD11 H 1 0.625 0.01 . 1 . . . A 17 LEU HD11 . 25570 1 176 . 1 1 17 17 LEU HD12 H 1 0.625 0.01 . 1 . . . A 17 LEU HD12 . 25570 1 177 . 1 1 17 17 LEU HD13 H 1 0.625 0.01 . 1 . . . A 17 LEU HD13 . 25570 1 178 . 1 1 17 17 LEU HD21 H 1 0.598 0.01 . 1 . . . A 17 LEU HD21 . 25570 1 179 . 1 1 17 17 LEU HD22 H 1 0.598 0.01 . 1 . . . A 17 LEU HD22 . 25570 1 180 . 1 1 17 17 LEU HD23 H 1 0.598 0.01 . 1 . . . A 17 LEU HD23 . 25570 1 181 . 1 1 17 17 LEU CA C 13 58.432 0.1 . 1 . . . A 17 LEU CA . 25570 1 182 . 1 1 17 17 LEU CB C 13 41.875 0.1 . 1 . . . A 17 LEU CB . 25570 1 183 . 1 1 17 17 LEU CG C 13 27.162 0.1 . 1 . . . A 17 LEU CG . 25570 1 184 . 1 1 17 17 LEU CD1 C 13 25.278 0.1 . 2 . . . A 17 LEU CD1 . 25570 1 185 . 1 1 17 17 LEU CD2 C 13 24.071 0.1 . 2 . . . A 17 LEU CD2 . 25570 1 186 . 1 1 17 17 LEU N N 15 117.930 0.1 . 1 . . . A 17 LEU N . 25570 1 187 . 1 1 18 18 LEU H H 1 7.891 0.001 . 1 . . . A 18 LEU H . 25570 1 188 . 1 1 18 18 LEU HA H 1 3.805 0.005 . 1 . . . A 18 LEU HA . 25570 1 189 . 1 1 18 18 LEU HB2 H 1 1.572 0.005 . 2 . . . A 18 LEU HB2 . 25570 1 190 . 1 1 18 18 LEU HB3 H 1 1.510 0.007 . 2 . . . A 18 LEU HB3 . 25570 1 191 . 1 1 18 18 LEU HG H 1 1.542 0.01 . 1 . . . A 18 LEU HG . 25570 1 192 . 1 1 18 18 LEU HD11 H 1 0.661 0.01 . 1 . . . A 18 LEU HD11 . 25570 1 193 . 1 1 18 18 LEU HD12 H 1 0.661 0.01 . 1 . . . A 18 LEU HD12 . 25570 1 194 . 1 1 18 18 LEU HD13 H 1 0.661 0.01 . 1 . . . A 18 LEU HD13 . 25570 1 195 . 1 1 18 18 LEU HD21 H 1 0.639 0.01 . 1 . . . A 18 LEU HD21 . 25570 1 196 . 1 1 18 18 LEU HD22 H 1 0.639 0.01 . 1 . . . A 18 LEU HD22 . 25570 1 197 . 1 1 18 18 LEU HD23 H 1 0.639 0.01 . 1 . . . A 18 LEU HD23 . 25570 1 198 . 1 1 18 18 LEU CA C 13 58.535 0.1 . 1 . . . A 18 LEU CA . 25570 1 199 . 1 1 18 18 LEU CB C 13 42.110 0.1 . 1 . . . A 18 LEU CB . 25570 1 200 . 1 1 18 18 LEU CG C 13 27.373 0.1 . 1 . . . A 18 LEU CG . 25570 1 201 . 1 1 18 18 LEU CD1 C 13 24.734 0.1 . 2 . . . A 18 LEU CD1 . 25570 1 202 . 1 1 18 18 LEU CD2 C 13 24.734 0.1 . 2 . . . A 18 LEU CD2 . 25570 1 203 . 1 1 18 18 LEU N N 15 118.161 0.1 . 1 . . . A 18 LEU N . 25570 1 204 . 1 1 19 19 ALA H H 1 8.291 0.002 . 1 . . . A 19 ALA H . 25570 1 205 . 1 1 19 19 ALA HA H 1 3.699 0.004 . 1 . . . A 19 ALA HA . 25570 1 206 . 1 1 19 19 ALA HB1 H 1 1.266 0.003 . 1 . . . A 19 ALA HB1 . 25570 1 207 . 1 1 19 19 ALA HB2 H 1 1.266 0.003 . 1 . . . A 19 ALA HB2 . 25570 1 208 . 1 1 19 19 ALA HB3 H 1 1.266 0.003 . 1 . . . A 19 ALA HB3 . 25570 1 209 . 1 1 19 19 ALA CA C 13 55.820 0.1 . 1 . . . A 19 ALA CA . 25570 1 210 . 1 1 19 19 ALA CB C 13 18.112 0.1 . 1 . . . A 19 ALA CB . 25570 1 211 . 1 1 19 19 ALA N N 15 119.879 0.1 . 1 . . . A 19 ALA N . 25570 1 212 . 1 1 20 20 ALA H H 1 8.374 0.004 . 1 . . . A 20 ALA H . 25570 1 213 . 1 1 20 20 ALA HA H 1 3.815 0.001 . 1 . . . A 20 ALA HA . 25570 1 214 . 1 1 20 20 ALA HB1 H 1 1.280 0.002 . 1 . . . A 20 ALA HB1 . 25570 1 215 . 1 1 20 20 ALA HB2 H 1 1.280 0.002 . 1 . . . A 20 ALA HB2 . 25570 1 216 . 1 1 20 20 ALA HB3 H 1 1.280 0.002 . 1 . . . A 20 ALA HB3 . 25570 1 217 . 1 1 20 20 ALA CA C 13 55.525 0.1 . 1 . . . A 20 ALA CA . 25570 1 218 . 1 1 20 20 ALA CB C 13 18.042 0.1 . 1 . . . A 20 ALA CB . 25570 1 219 . 1 1 20 20 ALA N N 15 118.589 0.1 . 1 . . . A 20 ALA N . 25570 1 220 . 1 1 21 21 GLY H H 1 8.510 0.010 . 1 . . . A 21 GLY H . 25570 1 221 . 1 1 21 21 GLY HA2 H 1 3.550 0.004 . 2 . . . A 21 GLY HA2 . 25570 1 222 . 1 1 21 21 GLY HA3 H 1 3.470 0.01 . 2 . . . A 21 GLY HA3 . 25570 1 223 . 1 1 21 21 GLY CA C 13 48.257 0.012 . 1 . . . A 21 GLY CA . 25570 1 224 . 1 1 21 21 GLY N N 15 105.030 0.1 . 1 . . . A 21 GLY N . 25570 1 225 . 1 1 22 22 VAL H H 1 8.465 0.003 . 1 . . . A 22 VAL H . 25570 1 226 . 1 1 22 22 VAL HA H 1 3.471 0.001 . 1 . . . A 22 VAL HA . 25570 1 227 . 1 1 22 22 VAL HB H 1 2.103 0.003 . 1 . . . A 22 VAL HB . 25570 1 228 . 1 1 22 22 VAL HG11 H 1 0.900 0.001 . 1 . . . A 22 VAL HG11 . 25570 1 229 . 1 1 22 22 VAL HG12 H 1 0.900 0.001 . 1 . . . A 22 VAL HG12 . 25570 1 230 . 1 1 22 22 VAL HG13 H 1 0.900 0.001 . 1 . . . A 22 VAL HG13 . 25570 1 231 . 1 1 22 22 VAL HG21 H 1 0.804 0.007 . 1 . . . A 22 VAL HG21 . 25570 1 232 . 1 1 22 22 VAL HG22 H 1 0.804 0.007 . 1 . . . A 22 VAL HG22 . 25570 1 233 . 1 1 22 22 VAL HG23 H 1 0.804 0.007 . 1 . . . A 22 VAL HG23 . 25570 1 234 . 1 1 22 22 VAL CA C 13 67.400 0.1 . 1 . . . A 22 VAL CA . 25570 1 235 . 1 1 22 22 VAL CB C 13 31.779 0.1 . 1 . . . A 22 VAL CB . 25570 1 236 . 1 1 22 22 VAL CG1 C 13 23.666 0.1 . 2 . . . A 22 VAL CG1 . 25570 1 237 . 1 1 22 22 VAL CG2 C 13 22.426 0.1 . 2 . . . A 22 VAL CG2 . 25570 1 238 . 1 1 22 22 VAL N N 15 121.301 0.1 . 1 . . . A 22 VAL N . 25570 1 239 . 1 1 23 23 GLY H H 1 8.571 0.001 . 1 . . . A 23 GLY H . 25570 1 240 . 1 1 23 23 GLY HA2 H 1 3.474 0.003 . 1 . . . A 23 GLY HA2 . 25570 1 241 . 1 1 23 23 GLY HA3 H 1 3.474 0.003 . 1 . . . A 23 GLY HA3 . 25570 1 242 . 1 1 23 23 GLY CA C 13 48.339 0.1 . 1 . . . A 23 GLY CA . 25570 1 243 . 1 1 23 23 GLY N N 15 107.028 0.1 . 1 . . . A 23 GLY N . 25570 1 244 . 1 1 24 24 ILE H H 1 8.535 0.002 . 1 . . . A 24 ILE H . 25570 1 245 . 1 1 24 24 ILE HA H 1 3.554 0.003 . 1 . . . A 24 ILE HA . 25570 1 246 . 1 1 24 24 ILE HB H 1 1.859 0.004 . 1 . . . A 24 ILE HB . 25570 1 247 . 1 1 24 24 ILE HG12 H 1 1.738 0.01 . 2 . . . A 24 ILE HG12 . 25570 1 248 . 1 1 24 24 ILE HG13 H 1 0.992 0.01 . 2 . . . A 24 ILE HG13 . 25570 1 249 . 1 1 24 24 ILE HG21 H 1 0.742 0.01 . 1 . . . A 24 ILE HG21 . 25570 1 250 . 1 1 24 24 ILE HG22 H 1 0.742 0.01 . 1 . . . A 24 ILE HG22 . 25570 1 251 . 1 1 24 24 ILE HG23 H 1 0.742 0.01 . 1 . . . A 24 ILE HG23 . 25570 1 252 . 1 1 24 24 ILE HD11 H 1 0.704 0.01 . 1 . . . A 24 ILE HD11 . 25570 1 253 . 1 1 24 24 ILE HD12 H 1 0.704 0.01 . 1 . . . A 24 ILE HD12 . 25570 1 254 . 1 1 24 24 ILE HD13 H 1 0.704 0.01 . 1 . . . A 24 ILE HD13 . 25570 1 255 . 1 1 24 24 ILE CA C 13 65.057 0.1 . 1 . . . A 24 ILE CA . 25570 1 256 . 1 1 24 24 ILE CB C 13 38.108 0.1 . 1 . . . A 24 ILE CB . 25570 1 257 . 1 1 24 24 ILE CG1 C 13 30.038 0.1 . 1 . . . A 24 ILE CG1 . 25570 1 258 . 1 1 24 24 ILE CG2 C 13 17.963 0.1 . 1 . . . A 24 ILE CG2 . 25570 1 259 . 1 1 24 24 ILE CD1 C 13 13.768 0.1 . 1 . . . A 24 ILE CD1 . 25570 1 260 . 1 1 24 24 ILE N N 15 119.763 0.1 . 1 . . . A 24 ILE N . 25570 1 261 . 1 1 25 25 TYR H H 1 8.074 0.007 . 1 . . . A 25 TYR H . 25570 1 262 . 1 1 25 25 TYR HA H 1 4.169 0.002 . 1 . . . A 25 TYR HA . 25570 1 263 . 1 1 25 25 TYR HB2 H 1 3.136 0.002 . 2 . . . A 25 TYR HB2 . 25570 1 264 . 1 1 25 25 TYR HB3 H 1 2.969 0.002 . 2 . . . A 25 TYR HB3 . 25570 1 265 . 1 1 25 25 TYR HD1 H 1 6.889 0.01 . 1 . . . A 25 TYR HD1 . 25570 1 266 . 1 1 25 25 TYR HD2 H 1 6.889 0.01 . 1 . . . A 25 TYR HD2 . 25570 1 267 . 1 1 25 25 TYR HE1 H 1 6.654 0.01 . 1 . . . A 25 TYR HE1 . 25570 1 268 . 1 1 25 25 TYR HE2 H 1 6.654 0.01 . 1 . . . A 25 TYR HE2 . 25570 1 269 . 1 1 25 25 TYR CA C 13 61.643 0.1 . 1 . . . A 25 TYR CA . 25570 1 270 . 1 1 25 25 TYR CB C 13 39.438 0.1 . 1 . . . A 25 TYR CB . 25570 1 271 . 1 1 25 25 TYR CD1 C 13 133.222 0.1 . 1 . . . A 25 TYR CD1 . 25570 1 272 . 1 1 25 25 TYR CD2 C 13 133.222 0.1 . 1 . . . A 25 TYR CD2 . 25570 1 273 . 1 1 25 25 TYR CE1 C 13 118.457 0.1 . 1 . . . A 25 TYR CE1 . 25570 1 274 . 1 1 25 25 TYR CE2 C 13 118.457 0.1 . 1 . . . A 25 TYR CE2 . 25570 1 275 . 1 1 26 26 LEU H H 1 8.282 0.004 . 1 . . . A 26 LEU H . 25570 1 276 . 1 1 26 26 LEU HA H 1 3.927 0.01 . 1 . . . A 26 LEU HA . 25570 1 277 . 1 1 26 26 LEU HB2 H 1 1.930 0.001 . 2 . . . A 26 LEU HB2 . 25570 1 278 . 1 1 26 26 LEU HB3 H 1 1.833 0.002 . 2 . . . A 26 LEU HB3 . 25570 1 279 . 1 1 26 26 LEU HD11 H 1 0.814 0.01 . 1 . . . A 26 LEU HD11 . 25570 1 280 . 1 1 26 26 LEU HD12 H 1 0.814 0.01 . 1 . . . A 26 LEU HD12 . 25570 1 281 . 1 1 26 26 LEU HD13 H 1 0.814 0.01 . 1 . . . A 26 LEU HD13 . 25570 1 282 . 1 1 26 26 LEU HD21 H 1 0.809 0.01 . 1 . . . A 26 LEU HD21 . 25570 1 283 . 1 1 26 26 LEU HD22 H 1 0.809 0.01 . 1 . . . A 26 LEU HD22 . 25570 1 284 . 1 1 26 26 LEU HD23 H 1 0.809 0.01 . 1 . . . A 26 LEU HD23 . 25570 1 285 . 1 1 26 26 LEU CA C 13 56.683 0.1 . 1 . . . A 26 LEU CA . 25570 1 286 . 1 1 26 26 LEU CD1 C 13 23.129 0.1 . 2 . . . A 26 LEU CD1 . 25570 1 287 . 1 1 26 26 LEU CD2 C 13 24.072 0.1 . 2 . . . A 26 LEU CD2 . 25570 1 288 . 1 1 26 26 LEU N N 15 117.816 0.1 . 1 . . . A 26 LEU N . 25570 1 289 . 1 1 27 27 LEU H H 1 7.948 0.002 . 1 . . . A 27 LEU H . 25570 1 290 . 1 1 27 27 LEU HA H 1 4.171 0.005 . 1 . . . A 27 LEU HA . 25570 1 291 . 1 1 27 27 LEU HB2 H 1 1.800 0.007 . 2 . . . A 27 LEU HB2 . 25570 1 292 . 1 1 27 27 LEU HB3 H 1 1.500 0.001 . 2 . . . A 27 LEU HB3 . 25570 1 293 . 1 1 27 27 LEU HD11 H 1 0.789 0.01 . 1 . . . A 27 LEU HD11 . 25570 1 294 . 1 1 27 27 LEU HD12 H 1 0.789 0.01 . 1 . . . A 27 LEU HD12 . 25570 1 295 . 1 1 27 27 LEU HD13 H 1 0.789 0.01 . 1 . . . A 27 LEU HD13 . 25570 1 296 . 1 1 27 27 LEU HD21 H 1 0.776 0.01 . 1 . . . A 27 LEU HD21 . 25570 1 297 . 1 1 27 27 LEU HD22 H 1 0.776 0.01 . 1 . . . A 27 LEU HD22 . 25570 1 298 . 1 1 27 27 LEU HD23 H 1 0.776 0.01 . 1 . . . A 27 LEU HD23 . 25570 1 299 . 1 1 27 27 LEU CA C 13 55.602 0.1 . 1 . . . A 27 LEU CA . 25570 1 300 . 1 1 27 27 LEU CB C 13 41.068 0.018 . 1 . . . A 27 LEU CB . 25570 1 301 . 1 1 27 27 LEU CD1 C 13 26.847 0.1 . 2 . . . A 27 LEU CD1 . 25570 1 302 . 1 1 27 27 LEU CD2 C 13 26.069 0.1 . 2 . . . A 27 LEU CD2 . 25570 1 303 . 1 1 27 27 LEU N N 15 115.292 0.1 . 1 . . . A 27 LEU N . 25570 1 304 . 1 1 28 28 PRO HA H 1 4.248 0.01 . 1 . . . A 28 PRO HA . 25570 1 305 . 1 1 28 28 PRO HB2 H 1 2.162 0.001 . 2 . . . A 28 PRO HB2 . 25570 1 306 . 1 1 28 28 PRO HB3 H 1 1.700 0.003 . 2 . . . A 28 PRO HB3 . 25570 1 307 . 1 1 28 28 PRO HG2 H 1 1.924 0.01 . 1 . . . A 28 PRO HG2 . 25570 1 308 . 1 1 28 28 PRO HG3 H 1 1.924 0.01 . 1 . . . A 28 PRO HG3 . 25570 1 309 . 1 1 28 28 PRO HD2 H 1 3.713 0.065 . 2 . . . A 28 PRO HD2 . 25570 1 310 . 1 1 28 28 PRO HD3 H 1 3.538 0.030 . 2 . . . A 28 PRO HD3 . 25570 1 311 . 1 1 28 28 PRO CA C 13 64.901 0.1 . 1 . . . A 28 PRO CA . 25570 1 312 . 1 1 28 28 PRO CB C 13 32.167 0.1 . 1 . . . A 28 PRO CB . 25570 1 313 . 1 1 28 28 PRO CG C 13 27.185 0.1 . 1 . . . A 28 PRO CG . 25570 1 314 . 1 1 28 28 PRO CD C 13 51.242 0.012 . 1 . . . A 28 PRO CD . 25570 1 315 . 1 1 29 29 ASN H H 1 7.909 0.001 . 1 . . . A 29 ASN H . 25570 1 316 . 1 1 29 29 ASN HA H 1 4.681 0.006 . 1 . . . A 29 ASN HA . 25570 1 317 . 1 1 29 29 ASN HB2 H 1 2.741 0.001 . 2 . . . A 29 ASN HB2 . 25570 1 318 . 1 1 29 29 ASN HB3 H 1 2.651 0.001 . 2 . . . A 29 ASN HB3 . 25570 1 319 . 1 1 29 29 ASN HD21 H 1 7.411 0.01 . 2 . . . A 29 ASN HD21 . 25570 1 320 . 1 1 29 29 ASN HD22 H 1 6.801 0.01 . 2 . . . A 29 ASN HD22 . 25570 1 321 . 1 1 29 29 ASN CA C 13 53.582 0.1 . 1 . . . A 29 ASN CA . 25570 1 322 . 1 1 29 29 ASN CB C 13 39.534 0.019 . 1 . . . A 29 ASN CB . 25570 1 323 . 1 1 29 29 ASN N N 15 114.088 0.1 . 1 . . . A 29 ASN N . 25570 1 324 . 1 1 29 29 ASN ND2 N 15 114.499 0.004 . 1 . . . A 29 ASN ND2 . 25570 1 325 . 1 1 30 30 ARG H H 1 7.472 0.002 . 1 . . . A 30 ARG H . 25570 1 326 . 1 1 30 30 ARG HA H 1 4.365 0.01 . 1 . . . A 30 ARG HA . 25570 1 327 . 1 1 30 30 ARG HB2 H 1 1.822 0.01 . 2 . . . A 30 ARG HB2 . 25570 1 328 . 1 1 30 30 ARG HB3 H 1 1.675 0.01 . 2 . . . A 30 ARG HB3 . 25570 1 329 . 1 1 30 30 ARG HG2 H 1 1.532 0.01 . 1 . . . A 30 ARG HG2 . 25570 1 330 . 1 1 30 30 ARG HG3 H 1 1.532 0.01 . 1 . . . A 30 ARG HG3 . 25570 1 331 . 1 1 30 30 ARG HD2 H 1 3.099 0.01 . 2 . . . A 30 ARG HD2 . 25570 1 332 . 1 1 30 30 ARG HD3 H 1 2.990 0.01 . 2 . . . A 30 ARG HD3 . 25570 1 333 . 1 1 30 30 ARG HE H 1 6.984 0.01 . 1 . . . A 30 ARG HE . 25570 1 334 . 1 1 30 30 ARG CA C 13 54.893 0.1 . 1 . . . A 30 ARG CA . 25570 1 335 . 1 1 30 30 ARG CB C 13 31.204 0.1 . 1 . . . A 30 ARG CB . 25570 1 336 . 1 1 30 30 ARG CG C 13 27.538 0.1 . 1 . . . A 30 ARG CG . 25570 1 337 . 1 1 30 30 ARG CD C 13 43.671 0.018 . 1 . . . A 30 ARG CD . 25570 1 338 . 1 1 30 30 ARG N N 15 119.042 0.1 . 1 . . . A 30 ARG N . 25570 1 stop_ save_