data_16122 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16122 _Entry.Title ; HCV NS4B(227-254) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-01-15 _Entry.Accession_date 2009-01-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roland Montserret . . . 16122 2 Francois Penin . . . 16122 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . CNRS . 16122 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '227-254 segment' . 16122 HCV . 16122 NS4B . 16122 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16122 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 82 16122 '1H chemical shifts' 177 16122 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 . . 2010-05-27 2009-01-15 update BMRB 'edit entity/assembly name' 16122 2 . . 2009-05-26 2009-01-15 update BMRB 'complete entry citation' 16122 1 . . 2009-04-17 2009-01-15 original author 'original release' 16122 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JXF 'The solution structure of HCV NS4B(40-69)' 16122 PDB 2KDR 'BMRB Entry Tracking System' 16122 stop_ save_ ############### # Citations # ############### save_NS4B(227-254) _Citation.Sf_category citations _Citation.Sf_framecode NS4B(227-254) _Citation.Entry_ID 16122 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19357161 _Citation.Full_citation . _Citation.Title 'Identification of a Novel Determinant for Membrane Association in Hepatitis C Virus Nonstructural Protein 4B' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 83 _Citation.Journal_issue 12 _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 6257 _Citation.Page_last 6268 _Citation.Year 2009 _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 Jerome Gouttenoire . . . 16122 1 2 Valerie Castet . . . 16122 1 3 Roland Montserret . . . 16122 1 4 Naveen Arora . . . 16122 1 5 Vincent Raussens . . . 16122 1 6 Jean-Marie Ruysschaert . . . 16122 1 7 Eric Diesis . . . 16122 1 8 Hubert Blum . E. . 16122 1 9 Francois Penin . . . 16122 1 10 Darius Moradpour . . . 16122 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '227-254 segment' 16122 1 HCV 16122 1 NS4B 16122 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16122 _Assembly.ID 1 _Assembly.Name 'HCV NS4B(227-254)' _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 'HCV NS4B(227-254)' 1 $entity A . yes native no no . . . 16122 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16122 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HCV NS4B(227-254)' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SDAAARVTAILSSLTVTQLL RRLHQWIS ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3111.629 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1 no PDB 2KDR . "Solution Structure Of Hcv Ns4b(227-254)" . . . . . 100.00 28 100.00 100.00 2.90e-08 . . . . 16122 1 2 no GB AAA45534 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 3.42e-07 . . . . 16122 1 3 no GB AAA45676 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 3.26e-07 . . . . 16122 1 4 no GB AAA45677 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 2436 100.00 100.00 2.90e-07 . . . . 16122 1 5 no GB AAB66324 . "polyprotein [Hepatitis C virus subtype 1a]" . . . . . 100.00 3011 100.00 100.00 3.32e-07 . . . . 16122 1 6 no GB AAB67036 . "polyprotein [Hepatitis C virus (isolate H77)]" . . . . . 100.00 3011 100.00 100.00 3.32e-07 . . . . 16122 1 7 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3011 100.00 100.00 3.32e-07 . . . . 16122 1 8 no REF NP_751926 . "NS4B protein [Hepatitis C virus]" . . . . . 100.00 261 100.00 100.00 5.76e-08 . . . . 16122 1 9 no SP P26664 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3011 100.00 100.00 3.26e-07 . . . . 16122 1 10 no SP P27958 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3011 100.00 100.00 3.42e-07 . . . . 16122 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 . SER . 16122 1 2 . ASP . 16122 1 3 . ALA . 16122 1 4 . ALA . 16122 1 5 . ALA . 16122 1 6 . ARG . 16122 1 7 . VAL . 16122 1 8 . THR . 16122 1 9 . ALA . 16122 1 10 . ILE . 16122 1 11 . LEU . 16122 1 12 . SER . 16122 1 13 . SER . 16122 1 14 . LEU . 16122 1 15 . THR . 16122 1 16 . VAL . 16122 1 17 . THR . 16122 1 18 . GLN . 16122 1 19 . LEU . 16122 1 20 . LEU . 16122 1 21 . ARG . 16122 1 22 . ARG . 16122 1 23 . LEU . 16122 1 24 . HIS . 16122 1 25 . GLN . 16122 1 26 . TRP . 16122 1 27 . ILE . 16122 1 28 . SER . 16122 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 16122 1 . ASP 2 2 16122 1 . ALA 3 3 16122 1 . ALA 4 4 16122 1 . ALA 5 5 16122 1 . ARG 6 6 16122 1 . VAL 7 7 16122 1 . THR 8 8 16122 1 . ALA 9 9 16122 1 . ILE 10 10 16122 1 . LEU 11 11 16122 1 . SER 12 12 16122 1 . SER 13 13 16122 1 . LEU 14 14 16122 1 . THR 15 15 16122 1 . VAL 16 16 16122 1 . THR 17 17 16122 1 . GLN 18 18 16122 1 . LEU 19 19 16122 1 . LEU 20 20 16122 1 . ARG 21 21 16122 1 . ARG 22 22 16122 1 . LEU 23 23 16122 1 . HIS 24 24 16122 1 . GLN 25 25 16122 1 . TRP 26 26 16122 1 . ILE 27 27 16122 1 . SER 28 28 16122 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 16122 _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 $entity . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C' . . Viruses . Hepacivirus 'Hepatitis C Virus' . . . . . . . . . . . . . . . . . . . . . 16122 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 16122 _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 $entity . 'chemical synthesis' none . . . . . . . . . . . . . . . . . . none . . . . . . . . . 16122 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16122 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . . 2 . . mM . . . . 16122 1 2 H2O 'natural abundance' . . . . . . 50 . . % . . . . 16122 1 3 trifluoroethanol 'natural abundance' . . . . . . 50 . . % . . . . 16122 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 16122 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6 . pH 16122 1 pressure 1 . atm 16122 1 temperature 298 . K 16122 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16122 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 16122 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16122 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16122 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16122 _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 . . . 16122 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 16122 _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 . . . . . . . . . . . . . . . . 16122 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16122 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16122 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 16122 _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 . . . . . . . . . 16122 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16122 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 16122 _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 1 '2D 1H-1H NOESY' . . . 16122 1 3 '2D 1H-13C HSQC' . . . 16122 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 1 $SPARKY . . 16122 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 SER HA H 1 4.27 0.01 . 1 . . . . 1 SER HA . 16122 1 2 . 1 1 1 1 SER HB2 H 1 4.16 0.01 . 1 . . . . 1 SER HB2 . 16122 1 3 . 1 1 1 1 SER HB3 H 1 4.16 0.01 . 1 . . . . 1 SER HB3 . 16122 1 4 . 1 1 1 1 SER CA C 13 58.13 0.01 . 1 . . . . 1 SER CA . 16122 1 5 . 1 1 2 2 ASP H H 1 8.88 0.01 . 1 . . . . 2 ASP H . 16122 1 6 . 1 1 2 2 ASP HA H 1 4.89 0.01 . 1 . . . . 2 ASP HA . 16122 1 7 . 1 1 2 2 ASP HB2 H 1 3.03 0.01 . 1 . . . . 2 ASP HB2 . 16122 1 8 . 1 1 2 2 ASP HB3 H 1 3.03 0.01 . 1 . . . . 2 ASP HB3 . 16122 1 9 . 1 1 2 2 ASP CA C 13 54.33 0.01 . 1 . . . . 2 ASP CA . 16122 1 10 . 1 1 2 2 ASP CB C 13 38.96 0.01 . 1 . . . . 2 ASP CB . 16122 1 11 . 1 1 3 3 ALA H H 1 8.37 0.01 . 1 . . . . 3 ALA H . 16122 1 12 . 1 1 3 3 ALA HA H 1 4.12 0.01 . 1 . . . . 3 ALA HA . 16122 1 13 . 1 1 3 3 ALA HB1 H 1 1.49 0.01 . 1 . . . . 3 ALA MB . 16122 1 14 . 1 1 3 3 ALA HB2 H 1 1.49 0.01 . 1 . . . . 3 ALA MB . 16122 1 15 . 1 1 3 3 ALA HB3 H 1 1.49 0.01 . 1 . . . . 3 ALA MB . 16122 1 16 . 1 1 3 3 ALA CA C 13 55.88 0.01 . 1 . . . . 3 ALA CA . 16122 1 17 . 1 1 3 3 ALA CB C 13 18.94 0.01 . 1 . . . . 3 ALA CB . 16122 1 18 . 1 1 4 4 ALA H H 1 8.02 0.01 . 1 . . . . 4 ALA H . 16122 1 19 . 1 1 4 4 ALA HA H 1 4.14 0.01 . 1 . . . . 4 ALA HA . 16122 1 20 . 1 1 4 4 ALA HB1 H 1 1.50 0.01 . 1 . . . . 4 ALA MB . 16122 1 21 . 1 1 4 4 ALA HB2 H 1 1.50 0.01 . 1 . . . . 4 ALA MB . 16122 1 22 . 1 1 4 4 ALA HB3 H 1 1.50 0.01 . 1 . . . . 4 ALA MB . 16122 1 23 . 1 1 4 4 ALA CA C 13 56.01 0.01 . 1 . . . . 4 ALA CA . 16122 1 24 . 1 1 4 4 ALA CB C 13 18.64 0.01 . 1 . . . . 4 ALA CB . 16122 1 25 . 1 1 5 5 ALA H H 1 7.80 0.01 . 1 . . . . 5 ALA H . 16122 1 26 . 1 1 5 5 ALA HA H 1 4.15 0.01 . 1 . . . . 5 ALA HA . 16122 1 27 . 1 1 5 5 ALA HB1 H 1 1.56 0.01 . 1 . . . . 5 ALA MB . 16122 1 28 . 1 1 5 5 ALA HB2 H 1 1.56 0.01 . 1 . . . . 5 ALA MB . 16122 1 29 . 1 1 5 5 ALA HB3 H 1 1.56 0.01 . 1 . . . . 5 ALA MB . 16122 1 30 . 1 1 5 5 ALA CA C 13 56.34 0.01 . 1 . . . . 5 ALA CA . 16122 1 31 . 1 1 5 5 ALA CB C 13 18.77 0.01 . 1 . . . . 5 ALA CB . 16122 1 32 . 1 1 6 6 ARG H H 1 7.74 0.01 . 1 . . . . 6 ARG H . 16122 1 33 . 1 1 6 6 ARG HA H 1 4.15 0.01 . 1 . . . . 6 ARG HA . 16122 1 34 . 1 1 6 6 ARG HB2 H 1 2.02 0.01 . 1 . . . . 6 ARG HB2 . 16122 1 35 . 1 1 6 6 ARG HB3 H 1 2.02 0.01 . 1 . . . . 6 ARG HB3 . 16122 1 36 . 1 1 6 6 ARG HD2 H 1 3.23 0.01 . 1 . . . . 6 ARG HD2 . 16122 1 37 . 1 1 6 6 ARG HD3 H 1 3.23 0.01 . 1 . . . . 6 ARG HD3 . 16122 1 38 . 1 1 6 6 ARG HE H 1 7.11 0.01 . 1 . . . . 6 ARG HE . 16122 1 39 . 1 1 6 6 ARG HG2 H 1 1.82 0.01 . 2 . . . . 6 ARG HG2 . 16122 1 40 . 1 1 6 6 ARG HG3 H 1 1.71 0.01 . 2 . . . . 6 ARG HG3 . 16122 1 41 . 1 1 6 6 ARG CA C 13 60.24 0.01 . 1 . . . . 6 ARG CA . 16122 1 42 . 1 1 6 6 ARG CB C 13 30.85 0.01 . 1 . . . . 6 ARG CB . 16122 1 43 . 1 1 6 6 ARG CD C 13 44.18 0.01 . 1 . . . . 6 ARG CD . 16122 1 44 . 1 1 6 6 ARG CG C 13 28.39 0.01 . 1 . . . . 6 ARG CG . 16122 1 45 . 1 1 7 7 VAL H H 1 8.22 0.01 . 1 . . . . 7 VAL H . 16122 1 46 . 1 1 7 7 VAL HA H 1 3.70 0.01 . 1 . . . . 7 VAL HA . 16122 1 47 . 1 1 7 7 VAL HB H 1 2.17 0.01 . 1 . . . . 7 VAL HB . 16122 1 48 . 1 1 7 7 VAL HG11 H 1 1.11 0.01 . 2 . . . . 7 VAL MG1 . 16122 1 49 . 1 1 7 7 VAL HG12 H 1 1.11 0.01 . 2 . . . . 7 VAL MG1 . 16122 1 50 . 1 1 7 7 VAL HG13 H 1 1.11 0.01 . 2 . . . . 7 VAL MG1 . 16122 1 51 . 1 1 7 7 VAL HG21 H 1 1.01 0.01 . 2 . . . . 7 VAL MG2 . 16122 1 52 . 1 1 7 7 VAL HG22 H 1 1.01 0.01 . 2 . . . . 7 VAL MG2 . 16122 1 53 . 1 1 7 7 VAL HG23 H 1 1.01 0.01 . 2 . . . . 7 VAL MG2 . 16122 1 54 . 1 1 7 7 VAL CA C 13 67.98 0.01 . 1 . . . . 7 VAL CA . 16122 1 55 . 1 1 7 7 VAL CB C 13 32.82 0.01 . 1 . . . . 7 VAL CB . 16122 1 56 . 1 1 7 7 VAL CG1 C 13 21.43 0.01 . 2 . . . . 7 VAL CG1 . 16122 1 57 . 1 1 7 7 VAL CG2 C 13 22.90 0.01 . 2 . . . . 7 VAL CG2 . 16122 1 58 . 1 1 8 8 THR H H 1 8.09 0.01 . 1 . . . . 8 THR H . 16122 1 59 . 1 1 8 8 THR HA H 1 3.94 0.01 . 1 . . . . 8 THR HA . 16122 1 60 . 1 1 8 8 THR HB H 1 4.33 0.01 . 1 . . . . 8 THR HB . 16122 1 61 . 1 1 8 8 THR HG21 H 1 1.31 0.01 . 1 . . . . 8 THR MG . 16122 1 62 . 1 1 8 8 THR HG22 H 1 1.31 0.01 . 1 . . . . 8 THR MG . 16122 1 63 . 1 1 8 8 THR HG23 H 1 1.31 0.01 . 1 . . . . 8 THR MG . 16122 1 64 . 1 1 8 8 THR CA C 13 68.08 0.01 . 1 . . . . 8 THR CA . 16122 1 65 . 1 1 8 8 THR CB C 13 69.77 0.01 . 1 . . . . 8 THR CB . 16122 1 66 . 1 1 8 8 THR CG2 C 13 21.76 0.01 . 1 . . . . 8 THR CG2 . 16122 1 67 . 1 1 9 9 ALA H H 1 8.07 0.01 . 1 . . . . 9 ALA H . 16122 1 68 . 1 1 9 9 ALA HA H 1 4.16 0.01 . 1 . . . . 9 ALA HA . 16122 1 69 . 1 1 9 9 ALA HB1 H 1 1.64 0.01 . 1 . . . . 9 ALA MB . 16122 1 70 . 1 1 9 9 ALA HB2 H 1 1.64 0.01 . 1 . . . . 9 ALA MB . 16122 1 71 . 1 1 9 9 ALA HB3 H 1 1.64 0.01 . 1 . . . . 9 ALA MB . 16122 1 72 . 1 1 9 9 ALA CA C 13 56.88 0.01 . 1 . . . . 9 ALA CA . 16122 1 73 . 1 1 9 9 ALA CB C 13 18.54 0.01 . 1 . . . . 9 ALA CB . 16122 1 74 . 1 1 10 10 ILE H H 1 8.25 0.01 . 1 . . . . 10 ILE H . 16122 1 75 . 1 1 10 10 ILE HA H 1 3.74 0.01 . 1 . . . . 10 ILE HA . 16122 1 76 . 1 1 10 10 ILE HB H 1 2.06 0.01 . 1 . . . . 10 ILE HB . 16122 1 77 . 1 1 10 10 ILE HD11 H 1 0.90 0.01 . 1 . . . . 10 ILE MD . 16122 1 78 . 1 1 10 10 ILE HD12 H 1 0.90 0.01 . 1 . . . . 10 ILE MD . 16122 1 79 . 1 1 10 10 ILE HD13 H 1 0.90 0.01 . 1 . . . . 10 ILE MD . 16122 1 80 . 1 1 10 10 ILE HG12 H 1 1.91 0.01 . 2 . . . . 10 ILE HG12 . 16122 1 81 . 1 1 10 10 ILE HG13 H 1 1.17 0.01 . 2 . . . . 10 ILE HG13 . 16122 1 82 . 1 1 10 10 ILE HG21 H 1 0.97 0.01 . 1 . . . . 10 ILE MG . 16122 1 83 . 1 1 10 10 ILE HG22 H 1 0.97 0.01 . 1 . . . . 10 ILE MG . 16122 1 84 . 1 1 10 10 ILE HG23 H 1 0.97 0.01 . 1 . . . . 10 ILE MG . 16122 1 85 . 1 1 10 10 ILE CA C 13 66.59 0.01 . 1 . . . . 10 ILE CA . 16122 1 86 . 1 1 10 10 ILE CB C 13 39.23 0.01 . 1 . . . . 10 ILE CB . 16122 1 87 . 1 1 10 10 ILE CD1 C 13 13.55 0.01 . 1 . . . . 10 ILE CD1 . 16122 1 88 . 1 1 10 10 ILE CG1 C 13 29.67 0.01 . 1 . . . . 10 ILE CG1 . 16122 1 89 . 1 1 10 10 ILE CG2 C 13 17.21 0.01 . 1 . . . . 10 ILE CG2 . 16122 1 90 . 1 1 11 11 LEU H H 1 8.85 0.01 . 1 . . . . 11 LEU H . 16122 1 91 . 1 1 11 11 LEU HA H 1 4.18 0.01 . 1 . . . . 11 LEU HA . 16122 1 92 . 1 1 11 11 LEU HB2 H 1 1.95 0.01 . 2 . . . . 11 LEU HB2 . 16122 1 93 . 1 1 11 11 LEU HB3 H 1 1.55 0.01 . 2 . . . . 11 LEU HB3 . 16122 1 94 . 1 1 11 11 LEU CA C 13 59.38 0.01 . 1 . . . . 11 LEU CA . 16122 1 95 . 1 1 11 11 LEU CB C 13 42.46 0.01 . 1 . . . . 11 LEU CB . 16122 1 96 . 1 1 12 12 SER H H 1 8.69 0.01 . 1 . . . . 12 SER H . 16122 1 97 . 1 1 12 12 SER HA H 1 4.26 0.01 . 1 . . . . 12 SER HA . 16122 1 98 . 1 1 12 12 SER CA C 13 63.61 0.01 . 1 . . . . 12 SER CA . 16122 1 99 . 1 1 13 13 SER H H 1 8.01 0.01 . 1 . . . . 13 SER H . 16122 1 100 . 1 1 13 13 SER HA H 1 4.31 0.01 . 1 . . . . 13 SER HA . 16122 1 101 . 1 1 13 13 SER CA C 13 63.36 0.01 . 1 . . . . 13 SER CA . 16122 1 102 . 1 1 14 14 LEU H H 1 8.67 0.01 . 1 . . . . 14 LEU H . 16122 1 103 . 1 1 14 14 LEU HA H 1 4.15 0.01 . 1 . . . . 14 LEU HA . 16122 1 104 . 1 1 14 14 LEU HB2 H 1 2.01 0.01 . 2 . . . . 14 LEU HB2 . 16122 1 105 . 1 1 14 14 LEU HB3 H 1 1.64 0.01 . 2 . . . . 14 LEU HB3 . 16122 1 106 . 1 1 14 14 LEU CA C 13 59.38 0.01 . 1 . . . . 14 LEU CA . 16122 1 107 . 1 1 14 14 LEU CB C 13 43.03 0.01 . 1 . . . . 14 LEU CB . 16122 1 108 . 1 1 15 15 THR H H 1 8.10 0.01 . 1 . . . . 15 THR H . 16122 1 109 . 1 1 15 15 THR HA H 1 3.96 0.01 . 1 . . . . 15 THR HA . 16122 1 110 . 1 1 15 15 THR HB H 1 4.49 0.01 . 1 . . . . 15 THR HB . 16122 1 111 . 1 1 15 15 THR HG21 H 1 1.30 0.01 . 1 . . . . 15 THR MG . 16122 1 112 . 1 1 15 15 THR HG22 H 1 1.30 0.01 . 1 . . . . 15 THR MG . 16122 1 113 . 1 1 15 15 THR HG23 H 1 1.30 0.01 . 1 . . . . 15 THR MG . 16122 1 114 . 1 1 15 15 THR CA C 13 68.38 0.01 . 1 . . . . 15 THR CA . 16122 1 115 . 1 1 15 15 THR CB C 13 69.88 0.01 . 1 . . . . 15 THR CB . 16122 1 116 . 1 1 15 15 THR CG2 C 13 21.19 0.01 . 1 . . . . 15 THR CG2 . 16122 1 117 . 1 1 16 16 VAL H H 1 8.41 0.01 . 1 . . . . 16 VAL H . 16122 1 118 . 1 1 16 16 VAL HA H 1 3.75 0.01 . 1 . . . . 16 VAL HA . 16122 1 119 . 1 1 16 16 VAL HB H 1 2.22 0.01 . 1 . . . . 16 VAL HB . 16122 1 120 . 1 1 16 16 VAL HG11 H 1 1.15 0.01 . 2 . . . . 16 VAL MG1 . 16122 1 121 . 1 1 16 16 VAL HG12 H 1 1.15 0.01 . 2 . . . . 16 VAL MG1 . 16122 1 122 . 1 1 16 16 VAL HG13 H 1 1.15 0.01 . 2 . . . . 16 VAL MG1 . 16122 1 123 . 1 1 16 16 VAL HG21 H 1 1.05 0.01 . 2 . . . . 16 VAL MG2 . 16122 1 124 . 1 1 16 16 VAL HG22 H 1 1.05 0.01 . 2 . . . . 16 VAL MG2 . 16122 1 125 . 1 1 16 16 VAL HG23 H 1 1.05 0.01 . 2 . . . . 16 VAL MG2 . 16122 1 126 . 1 1 16 16 VAL CA C 13 68.19 0.01 . 1 . . . . 16 VAL CA . 16122 1 127 . 1 1 16 16 VAL CB C 13 32.82 0.01 . 1 . . . . 16 VAL CB . 16122 1 128 . 1 1 16 16 VAL CG1 C 13 23.25 0.01 . 2 . . . . 16 VAL CG1 . 16122 1 129 . 1 1 16 16 VAL CG2 C 13 21.56 0.01 . 2 . . . . 16 VAL CG2 . 16122 1 130 . 1 1 17 17 THR H H 1 8.05 0.01 . 1 . . . . 17 THR H . 16122 1 131 . 1 1 17 17 THR HA H 1 3.95 0.01 . 1 . . . . 17 THR HA . 16122 1 132 . 1 1 17 17 THR HB H 1 4.37 0.01 . 1 . . . . 17 THR HB . 16122 1 133 . 1 1 17 17 THR HG21 H 1 1.34 0.01 . 1 . . . . 17 THR MG . 16122 1 134 . 1 1 17 17 THR HG22 H 1 1.34 0.01 . 1 . . . . 17 THR MG . 16122 1 135 . 1 1 17 17 THR HG23 H 1 1.34 0.01 . 1 . . . . 17 THR MG . 16122 1 136 . 1 1 17 17 THR CA C 13 68.28 0.01 . 1 . . . . 17 THR CA . 16122 1 137 . 1 1 17 17 THR CB C 13 69.88 0.01 . 1 . . . . 17 THR CB . 16122 1 138 . 1 1 17 17 THR CG2 C 13 21.83 0.01 . 1 . . . . 17 THR CG2 . 16122 1 139 . 1 1 18 18 GLN H H 1 7.92 0.01 . 1 . . . . 18 GLN H . 16122 1 140 . 1 1 18 18 GLN HA H 1 4.12 0.01 . 1 . . . . 18 GLN HA . 16122 1 141 . 1 1 18 18 GLN HB2 H 1 2.38 0.01 . 2 . . . . 18 GLN HB2 . 16122 1 142 . 1 1 18 18 GLN HB3 H 1 2.23 0.01 . 2 . . . . 18 GLN HB3 . 16122 1 143 . 1 1 18 18 GLN HE21 H 1 7.04 0.01 . 2 . . . . 18 GLN HE21 . 16122 1 144 . 1 1 18 18 GLN HE22 H 1 6.59 0.01 . 2 . . . . 18 GLN HE22 . 16122 1 145 . 1 1 18 18 GLN HG2 H 1 2.61 0.01 . 2 . . . . 18 GLN HG2 . 16122 1 146 . 1 1 18 18 GLN HG3 H 1 2.51 0.01 . 2 . . . . 18 GLN HG3 . 16122 1 147 . 1 1 18 18 GLN CA C 13 59.46 0.01 . 1 . . . . 18 GLN CA . 16122 1 148 . 1 1 18 18 GLN CB C 13 29.47 0.01 . 1 . . . . 18 GLN CB . 16122 1 149 . 1 1 18 18 GLN CG C 13 35.07 0.01 . 1 . . . . 18 GLN CG . 16122 1 150 . 1 1 19 19 LEU H H 1 8.21 0.01 . 1 . . . . 19 LEU H . 16122 1 151 . 1 1 19 19 LEU HA H 1 4.16 0.01 . 1 . . . . 19 LEU HA . 16122 1 152 . 1 1 19 19 LEU HB2 H 1 1.89 0.01 . 1 . . . . 19 LEU HB2 . 16122 1 153 . 1 1 19 19 LEU HB3 H 1 1.89 0.01 . 1 . . . . 19 LEU HB3 . 16122 1 154 . 1 1 19 19 LEU HG H 1 1.78 0.01 . 1 . . . . 19 LEU HG . 16122 1 155 . 1 1 19 19 LEU CA C 13 59.40 0.01 . 1 . . . . 19 LEU CA . 16122 1 156 . 1 1 19 19 LEU CB C 13 42.60 0.01 . 1 . . . . 19 LEU CB . 16122 1 157 . 1 1 19 19 LEU CG C 13 27.85 0.01 . 1 . . . . 19 LEU CG . 16122 1 158 . 1 1 20 20 LEU H H 1 8.69 0.01 . 1 . . . . 20 LEU H . 16122 1 159 . 1 1 20 20 LEU HA H 1 4.17 0.01 . 1 . . . . 20 LEU HA . 16122 1 160 . 1 1 20 20 LEU HB2 H 1 2.04 0.01 . 2 . . . . 20 LEU HB2 . 16122 1 161 . 1 1 20 20 LEU HB3 H 1 1.50 0.01 . 2 . . . . 20 LEU HB3 . 16122 1 162 . 1 1 20 20 LEU CA C 13 59.43 0.01 . 1 . . . . 20 LEU CA . 16122 1 163 . 1 1 20 20 LEU CB C 13 42.57 0.01 . 1 . . . . 20 LEU CB . 16122 1 164 . 1 1 21 21 ARG H H 1 8.21 0.01 . 1 . . . . 21 ARG H . 16122 1 165 . 1 1 21 21 ARG HA H 1 4.10 0.01 . 1 . . . . 21 ARG HA . 16122 1 166 . 1 1 21 21 ARG HB2 H 1 2.05 0.01 . 1 . . . . 21 ARG HB2 . 16122 1 167 . 1 1 21 21 ARG HB3 H 1 2.05 0.01 . 1 . . . . 21 ARG HB3 . 16122 1 168 . 1 1 21 21 ARG HD2 H 1 3.21 0.01 . 1 . . . . 21 ARG HD2 . 16122 1 169 . 1 1 21 21 ARG HD3 H 1 3.21 0.01 . 1 . . . . 21 ARG HD3 . 16122 1 170 . 1 1 21 21 ARG HE H 1 7.14 0.01 . 1 . . . . 21 ARG HE . 16122 1 171 . 1 1 21 21 ARG HG2 H 1 2.00 0.01 . 2 . . . . 21 ARG HG2 . 16122 1 172 . 1 1 21 21 ARG HG3 H 1 1.69 0.01 . 2 . . . . 21 ARG HG3 . 16122 1 173 . 1 1 21 21 ARG CA C 13 61.00 0.01 . 1 . . . . 21 ARG CA . 16122 1 174 . 1 1 21 21 ARG CB C 13 30.65 0.01 . 1 . . . . 21 ARG CB . 16122 1 175 . 1 1 21 21 ARG CD C 13 44.29 0.01 . 1 . . . . 21 ARG CD . 16122 1 176 . 1 1 21 21 ARG CG C 13 28.65 0.01 . 1 . . . . 21 ARG CG . 16122 1 177 . 1 1 22 22 ARG H H 1 8.11 0.01 . 1 . . . . 22 ARG H . 16122 1 178 . 1 1 22 22 ARG HA H 1 4.15 0.01 . 1 . . . . 22 ARG HA . 16122 1 179 . 1 1 22 22 ARG HB2 H 1 2.04 0.01 . 2 . . . . 22 ARG HB2 . 16122 1 180 . 1 1 22 22 ARG HB3 H 1 2.02 0.01 . 2 . . . . 22 ARG HB3 . 16122 1 181 . 1 1 22 22 ARG HD2 H 1 3.21 0.01 . 1 . . . . 22 ARG HD2 . 16122 1 182 . 1 1 22 22 ARG HD3 H 1 3.21 0.01 . 1 . . . . 22 ARG HD3 . 16122 1 183 . 1 1 22 22 ARG HE H 1 7.15 0.01 . 1 . . . . 22 ARG HE . 16122 1 184 . 1 1 22 22 ARG HG2 H 1 1.87 0.01 . 2 . . . . 22 ARG HG2 . 16122 1 185 . 1 1 22 22 ARG HG3 H 1 1.68 0.01 . 2 . . . . 22 ARG HG3 . 16122 1 186 . 1 1 22 22 ARG CA C 13 60.24 0.01 . 1 . . . . 22 ARG CA . 16122 1 187 . 1 1 22 22 ARG CB C 13 30.70 0.01 . 1 . . . . 22 ARG CB . 16122 1 188 . 1 1 22 22 ARG CD C 13 44.28 0.01 . 1 . . . . 22 ARG CD . 16122 1 189 . 1 1 22 22 ARG CG C 13 28.32 0.01 . 1 . . . . 22 ARG CG . 16122 1 190 . 1 1 23 23 LEU H H 1 8.72 0.01 . 1 . . . . 23 LEU H . 16122 1 191 . 1 1 23 23 LEU HA H 1 4.29 0.01 . 1 . . . . 23 LEU HA . 16122 1 192 . 1 1 23 23 LEU HB2 H 1 1.90 0.01 . 2 . . . . 23 LEU HB2 . 16122 1 193 . 1 1 23 23 LEU HB3 H 1 1.77 0.01 . 2 . . . . 23 LEU HB3 . 16122 1 194 . 1 1 23 23 LEU HD11 H 1 0.94 0.01 . 2 . . . . 23 LEU MD1 . 16122 1 195 . 1 1 23 23 LEU HD12 H 1 0.94 0.01 . 2 . . . . 23 LEU MD1 . 16122 1 196 . 1 1 23 23 LEU HD13 H 1 0.94 0.01 . 2 . . . . 23 LEU MD1 . 16122 1 197 . 1 1 23 23 LEU HD21 H 1 0.94 0.01 . 2 . . . . 23 LEU MD2 . 16122 1 198 . 1 1 23 23 LEU HD22 H 1 0.94 0.01 . 2 . . . . 23 LEU MD2 . 16122 1 199 . 1 1 23 23 LEU HD23 H 1 0.94 0.01 . 2 . . . . 23 LEU MD2 . 16122 1 200 . 1 1 23 23 LEU CA C 13 59.06 0.01 . 1 . . . . 23 LEU CA . 16122 1 201 . 1 1 23 23 LEU CB C 13 42.90 0.01 . 1 . . . . 23 LEU CB . 16122 1 202 . 1 1 24 24 HIS H H 1 8.46 0.01 . 1 . . . . 24 HIS H . 16122 1 203 . 1 1 24 24 HIS HA H 1 4.34 0.01 . 1 . . . . 24 HIS HA . 16122 1 204 . 1 1 24 24 HIS HB2 H 1 3.42 0.01 . 1 . . . . 24 HIS HB2 . 16122 1 205 . 1 1 24 24 HIS HB3 H 1 3.42 0.01 . 1 . . . . 24 HIS HB3 . 16122 1 206 . 1 1 24 24 HIS HD2 H 1 7.32 0.01 . 1 . . . . 24 HIS HD2 . 16122 1 207 . 1 1 24 24 HIS HE1 H 1 8.51 0.01 . 1 . . . . 24 HIS HE1 . 16122 1 208 . 1 1 24 24 HIS CA C 13 60.06 0.01 . 1 . . . . 24 HIS CA . 16122 1 209 . 1 1 24 24 HIS CB C 13 28.86 0.01 . 1 . . . . 24 HIS CB . 16122 1 210 . 1 1 24 24 HIS CD2 C 13 120.78 0.01 . 1 . . . . 24 HIS CD2 . 16122 1 211 . 1 1 24 24 HIS CE1 C 13 136.74 0.01 . 1 . . . . 24 HIS CE1 . 16122 1 212 . 1 1 25 25 GLN H H 1 8.22 0.01 . 1 . . . . 25 GLN H . 16122 1 213 . 1 1 25 25 GLN HA H 1 4.09 0.01 . 1 . . . . 25 GLN HA . 16122 1 214 . 1 1 25 25 GLN HB2 H 1 2.31 0.01 . 2 . . . . 25 GLN HB2 . 16122 1 215 . 1 1 25 25 GLN HB3 H 1 2.26 0.01 . 2 . . . . 25 GLN HB3 . 16122 1 216 . 1 1 25 25 GLN HG2 H 1 2.51 0.01 . 2 . . . . 25 GLN HG2 . 16122 1 217 . 1 1 25 25 GLN HG3 H 1 2.42 0.01 . 2 . . . . 25 GLN HG3 . 16122 1 218 . 1 1 25 25 GLN CA C 13 59.51 0.01 . 1 . . . . 25 GLN CA . 16122 1 219 . 1 1 25 25 GLN CB C 13 29.43 0.01 . 1 . . . . 25 GLN CB . 16122 1 220 . 1 1 25 25 GLN CG C 13 34.65 0.01 . 1 . . . . 25 GLN CG . 16122 1 221 . 1 1 26 26 TRP H H 1 8.34 0.01 . 1 . . . . 26 TRP H . 16122 1 222 . 1 1 26 26 TRP HA H 1 4.57 0.01 . 1 . . . . 26 TRP HA . 16122 1 223 . 1 1 26 26 TRP HB2 H 1 3.53 0.01 . 2 . . . . 26 TRP HB2 . 16122 1 224 . 1 1 26 26 TRP HB3 H 1 3.44 0.01 . 2 . . . . 26 TRP HB3 . 16122 1 225 . 1 1 26 26 TRP HD1 H 1 7.21 0.01 . 1 . . . . 26 TRP HD1 . 16122 1 226 . 1 1 26 26 TRP HE1 H 1 9.71 0.01 . 1 . . . . 26 TRP HE1 . 16122 1 227 . 1 1 26 26 TRP HE3 H 1 7.66 0.01 . 1 . . . . 26 TRP HE3 . 16122 1 228 . 1 1 26 26 TRP HH2 H 1 7.22 0.01 . 1 . . . . 26 TRP HH2 . 16122 1 229 . 1 1 26 26 TRP HZ2 H 1 7.46 0.01 . 1 . . . . 26 TRP HZ2 . 16122 1 230 . 1 1 26 26 TRP HZ3 H 1 7.14 0.01 . 1 . . . . 26 TRP HZ3 . 16122 1 231 . 1 1 26 26 TRP CA C 13 60.51 0.01 . 1 . . . . 26 TRP CA . 16122 1 232 . 1 1 26 26 TRP CB C 13 30.21 0.01 . 1 . . . . 26 TRP CB . 16122 1 233 . 1 1 26 26 TRP CD1 C 13 127.13 0.01 . 1 . . . . 26 TRP CD1 . 16122 1 234 . 1 1 26 26 TRP CE3 C 13 121.61 0.01 . 1 . . . . 26 TRP CE3 . 16122 1 235 . 1 1 26 26 TRP CH2 C 13 125.38 0.01 . 1 . . . . 26 TRP CH2 . 16122 1 236 . 1 1 26 26 TRP CZ2 C 13 115.17 0.01 . 1 . . . . 26 TRP CZ2 . 16122 1 237 . 1 1 26 26 TRP CZ3 C 13 122.67 0.01 . 1 . . . . 26 TRP CZ3 . 16122 1 238 . 1 1 27 27 ILE H H 1 8.27 0.01 . 1 . . . . 27 ILE H . 16122 1 239 . 1 1 27 27 ILE HA H 1 3.88 0.01 . 1 . . . . 27 ILE HA . 16122 1 240 . 1 1 27 27 ILE HB H 1 1.92 0.01 . 1 . . . . 27 ILE HB . 16122 1 241 . 1 1 27 27 ILE HD11 H 1 0.88 0.01 . 1 . . . . 27 ILE MD . 16122 1 242 . 1 1 27 27 ILE HD12 H 1 0.88 0.01 . 1 . . . . 27 ILE MD . 16122 1 243 . 1 1 27 27 ILE HD13 H 1 0.88 0.01 . 1 . . . . 27 ILE MD . 16122 1 244 . 1 1 27 27 ILE HG12 H 1 1.65 0.01 . 2 . . . . 27 ILE HG12 . 16122 1 245 . 1 1 27 27 ILE HG13 H 1 1.29 0.01 . 2 . . . . 27 ILE HG13 . 16122 1 246 . 1 1 27 27 ILE HG21 H 1 0.96 0.01 . 1 . . . . 27 ILE MG . 16122 1 247 . 1 1 27 27 ILE HG22 H 1 0.96 0.01 . 1 . . . . 27 ILE MG . 16122 1 248 . 1 1 27 27 ILE HG23 H 1 0.96 0.01 . 1 . . . . 27 ILE MG . 16122 1 249 . 1 1 27 27 ILE CA C 13 64.20 0.01 . 1 . . . . 27 ILE CA . 16122 1 250 . 1 1 27 27 ILE CB C 13 39.54 0.01 . 1 . . . . 27 ILE CB . 16122 1 251 . 1 1 27 27 ILE CD1 C 13 13.59 0.01 . 1 . . . . 27 ILE CD1 . 16122 1 252 . 1 1 27 27 ILE CG1 C 13 28.91 0.01 . 1 . . . . 27 ILE CG1 . 16122 1 253 . 1 1 27 27 ILE CG2 C 13 17.81 0.01 . 1 . . . . 27 ILE CG2 . 16122 1 254 . 1 1 28 28 SER H H 1 7.72 0.01 . 1 . . . . 28 SER H . 16122 1 255 . 1 1 28 28 SER HA H 1 4.32 0.01 . 1 . . . . 28 SER HA . 16122 1 256 . 1 1 28 28 SER HB2 H 1 3.92 0.01 . 2 . . . . 28 SER HB2 . 16122 1 257 . 1 1 28 28 SER HB3 H 1 3.82 0.01 . 2 . . . . 28 SER HB3 . 16122 1 258 . 1 1 28 28 SER CA C 13 60.23 0.01 . 1 . . . . 28 SER CA . 16122 1 259 . 1 1 28 28 SER CB C 13 64.92 0.01 . 1 . . . . 28 SER CB . 16122 1 stop_ save_