data_18568 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18568 _Entry.Title ; ns4b40 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-07-05 _Entry.Accession_date 2012-07-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'membrane segment 1-40 of Hepatitis C virus NS4B 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.Entry_ID 1 Roland Montserret . . . 18568 2 Francois Penin . . . 18568 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' . 18568 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'membrane protein' . 18568 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18568 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 18568 '1H chemical shifts' 293 18568 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-10-14 2012-07-05 update author 'update entry citation' 18568 1 . . 2013-06-17 2012-07-05 original author 'original release' 18568 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2jxf ; Identification of a novel determinant for membrane association in hepatitis C virus nonstructural protein 4B. Gouttenoire et al, J Virol. 2009 Jun;83(12):6257-68. ; 18568 PDB 2LVG 'BMRB Entry Tracking System' 18568 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18568 _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 'Aminoterminal Amphipathic alpha-Helix AH1 of Hepatitis C Virus Nonstructural Protein 4B Possesses a Dual Role in RNA Replication and Virus Production' _Citation.Status accepted _Citation.Type journal _Citation.Journal_abbrev 'PLOS Pathogens' _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.Entry_ID _Citation_author.Citation_ID 1 Roland Montserret . . . 18568 1 2 Francois Penin . . . 18568 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18568 _Assembly.ID 1 _Assembly.Name NS4B _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 NS4B 1 $NS4B A . yes native no no . . . 18568 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NS4B _Entity.Sf_category entity _Entity.Sf_framecode NS4B _Entity.Entry_ID 18568 _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 ; ASRAALIEEGQRIAEMLKSK IQGLLQQASKQAQDIQPAMQ ; _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 40 _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 4385.087 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LVG . "Nmr Structure Of Hcv Non-structural Protein Ab, Ns4b(1-40)" . . . . . 100.00 40 100.00 100.00 2.76e-16 . . . . 18568 1 2 no DBJ BAA00792 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 3 no DBJ BAB32872 . "polyprotein [Hepatitis C virus (isolate JFH-1)] [Hepatitis C virus JFH-1]" . . . . . 100.00 3033 100.00 100.00 2.70e-16 . . . . 18568 1 4 no DBJ BAB32874 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 5 no DBJ BAB32875 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 6 no DBJ BAD06942 . "hepatitis C virus nonstructural protein [Hepatitis C virus]" . . . . . 100.00 2004 100.00 100.00 1.21e-15 . . . . 18568 1 7 no GB AAC53944 . "nonstructural protein, partial [Hepatitis C virus]" . . . . . 100.00 138 97.50 100.00 1.02e-15 . . . . 18568 1 8 no GB AAC53945 . "nonstructural protein, partial [Hepatitis C virus]" . . . . . 100.00 138 97.50 100.00 1.10e-15 . . . . 18568 1 9 no GB AAF25610 . "polyprotein [Hepatitis C virus subtype 2a]" . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 10 no GB AAF25613 . "polyprotein [Hepatitis C virus subtype 2a]" . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 11 no GB ABX82715 . "polyprotein [Recombinant Hepatitis C virus S52/JFH1]" . . . . . 100.00 3035 100.00 100.00 2.70e-16 . . . . 18568 1 12 no SP P26660 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3033 97.50 100.00 1.30e-15 . . . . 18568 1 13 no SP Q99IB8 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3033 100.00 100.00 2.70e-16 . . . . 18568 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 ALA . 18568 1 2 2 SER . 18568 1 3 3 ARG . 18568 1 4 4 ALA . 18568 1 5 5 ALA . 18568 1 6 6 LEU . 18568 1 7 7 ILE . 18568 1 8 8 GLU . 18568 1 9 9 GLU . 18568 1 10 10 GLY . 18568 1 11 11 GLN . 18568 1 12 12 ARG . 18568 1 13 13 ILE . 18568 1 14 14 ALA . 18568 1 15 15 GLU . 18568 1 16 16 MET . 18568 1 17 17 LEU . 18568 1 18 18 LYS . 18568 1 19 19 SER . 18568 1 20 20 LYS . 18568 1 21 21 ILE . 18568 1 22 22 GLN . 18568 1 23 23 GLY . 18568 1 24 24 LEU . 18568 1 25 25 LEU . 18568 1 26 26 GLN . 18568 1 27 27 GLN . 18568 1 28 28 ALA . 18568 1 29 29 SER . 18568 1 30 30 LYS . 18568 1 31 31 GLN . 18568 1 32 32 ALA . 18568 1 33 33 GLN . 18568 1 34 34 ASP . 18568 1 35 35 ILE . 18568 1 36 36 GLN . 18568 1 37 37 PRO . 18568 1 38 38 ALA . 18568 1 39 39 MET . 18568 1 40 40 GLN . 18568 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 . ALA 1 1 18568 1 . SER 2 2 18568 1 . ARG 3 3 18568 1 . ALA 4 4 18568 1 . ALA 5 5 18568 1 . LEU 6 6 18568 1 . ILE 7 7 18568 1 . GLU 8 8 18568 1 . GLU 9 9 18568 1 . GLY 10 10 18568 1 . GLN 11 11 18568 1 . ARG 12 12 18568 1 . ILE 13 13 18568 1 . ALA 14 14 18568 1 . GLU 15 15 18568 1 . MET 16 16 18568 1 . LEU 17 17 18568 1 . LYS 18 18 18568 1 . SER 19 19 18568 1 . LYS 20 20 18568 1 . ILE 21 21 18568 1 . GLN 22 22 18568 1 . GLY 23 23 18568 1 . LEU 24 24 18568 1 . LEU 25 25 18568 1 . GLN 26 26 18568 1 . GLN 27 27 18568 1 . ALA 28 28 18568 1 . SER 29 29 18568 1 . LYS 30 30 18568 1 . GLN 31 31 18568 1 . ALA 32 32 18568 1 . GLN 33 33 18568 1 . ASP 34 34 18568 1 . ILE 35 35 18568 1 . GLN 36 36 18568 1 . PRO 37 37 18568 1 . ALA 38 38 18568 1 . MET 39 39 18568 1 . GLN 40 40 18568 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 18568 _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 $NS4B . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C Virus' . . Viruses . Hepacivirus 'Hepatitis C virus' . . . . . . . . . . . . . . . . . . ; Viruses ssRNA positive-strand viruses, no DNA stage Flaviviridae Hepacivirus Recombinant Hepatitis C virus J6/JFH1 ; . . 18568 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 18568 _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 $NS4B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18568 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18568 _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 H2O 'natural abundance' . . . . . . 40 . . v/v . . . . 18568 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . v/v . . . . 18568 1 3 TFE '[U-100% 2H]' . . . . . . 50 . . v/v . . . . 18568 1 4 DSS 'natural abundance' . . . . . . 0.2 . . uM . . . . 18568 1 5 NS4B 'natural abundance' . . 1 $NS4B . . 1.2 . . mM . . . . 18568 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 18568 _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 5 . pH 18568 1 pressure 1 . atm 18568 1 temperature 298 0.1 K 18568 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18568 _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' . . 18568 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18568 1 processing 18568 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18568 _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 . . 18568 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18568 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18568 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18568 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18568 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18568 _Software.ID 4 _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' . . 18568 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18568 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 18568 _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 18568 _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 . . . 18568 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 18568 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18568 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18568 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18568 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 18568 _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 na indirect 0.251449530 . . . . . . . . . 18568 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 18568 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 18568 _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-13C HSQC' . . . 18568 1 2 '2D 1H-1H NOESY' . . . 18568 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 ALA HA H 1 4.165 0.010 . 1 . . . A 1 ALA HA . 18568 1 2 . 1 1 1 1 ALA HB1 H 1 1.567 0.010 . 1 . . . A 1 ALA HB1 . 18568 1 3 . 1 1 1 1 ALA HB2 H 1 1.567 0.010 . 1 . . . A 1 ALA HB2 . 18568 1 4 . 1 1 1 1 ALA HB3 H 1 1.567 0.010 . 1 . . . A 1 ALA HB3 . 18568 1 5 . 1 1 1 1 ALA CA C 13 51.245 0.010 . 1 . . . A 1 ALA CA . 18568 1 6 . 1 1 1 1 ALA CB C 13 18.479 0.010 . 1 . . . A 1 ALA CB . 18568 1 7 . 1 1 2 2 SER H H 1 8.262 0.010 . 1 . . . A 2 SER H . 18568 1 8 . 1 1 2 2 SER HA H 1 4.685 0.010 . 1 . . . A 2 SER HA . 18568 1 9 . 1 1 2 2 SER HB2 H 1 4.173 0.010 . 2 . . . A 2 SER HB2 . 18568 1 10 . 1 1 2 2 SER HB3 H 1 3.986 0.010 . 2 . . . A 2 SER HB3 . 18568 1 11 . 1 1 2 2 SER CA C 13 56.622 0.010 . 1 . . . A 2 SER CA . 18568 1 12 . 1 1 2 2 SER CB C 13 63.957 0.010 . 1 . . . A 2 SER CB . 18568 1 13 . 1 1 3 3 ARG H H 1 8.777 0.010 . 1 . . . A 3 ARG H . 18568 1 14 . 1 1 3 3 ARG HA H 1 4.167 0.010 . 1 . . . A 3 ARG HA . 18568 1 15 . 1 1 3 3 ARG HB2 H 1 1.942 0.010 . 1 . . . A 3 ARG HB2 . 18568 1 16 . 1 1 3 3 ARG HB3 H 1 1.942 0.010 . 1 . . . A 3 ARG HB3 . 18568 1 17 . 1 1 3 3 ARG HG2 H 1 1.819 0.010 . 2 . . . A 3 ARG HG2 . 18568 1 18 . 1 1 3 3 ARG HG3 H 1 1.748 0.010 . 2 . . . A 3 ARG HG3 . 18568 1 19 . 1 1 3 3 ARG HD2 H 1 3.255 0.010 . 1 . . . A 3 ARG HD2 . 18568 1 20 . 1 1 3 3 ARG HD3 H 1 3.255 0.010 . 1 . . . A 3 ARG HD3 . 18568 1 21 . 1 1 3 3 ARG HE H 1 7.143 0.010 . 1 . . . A 3 ARG HE . 18568 1 22 . 1 1 3 3 ARG CA C 13 58.445 0.010 . 1 . . . A 3 ARG CA . 18568 1 23 . 1 1 3 3 ARG CB C 13 29.484 0.010 . 1 . . . A 3 ARG CB . 18568 1 24 . 1 1 3 3 ARG CG C 13 27.019 0.010 . 1 . . . A 3 ARG CG . 18568 1 25 . 1 1 3 3 ARG CD C 13 42.673 0.010 . 1 . . . A 3 ARG CD . 18568 1 26 . 1 1 4 4 ALA H H 1 8.076 0.010 . 1 . . . A 4 ALA H . 18568 1 27 . 1 1 4 4 ALA HA H 1 4.080 0.010 . 1 . . . A 4 ALA HA . 18568 1 28 . 1 1 4 4 ALA HB1 H 1 1.448 0.010 . 1 . . . A 4 ALA HB1 . 18568 1 29 . 1 1 4 4 ALA HB2 H 1 1.448 0.010 . 1 . . . A 4 ALA HB2 . 18568 1 30 . 1 1 4 4 ALA HB3 H 1 1.448 0.010 . 1 . . . A 4 ALA HB3 . 18568 1 31 . 1 1 4 4 ALA CA C 13 54.654 0.010 . 1 . . . A 4 ALA CA . 18568 1 32 . 1 1 4 4 ALA CB C 13 17.268 0.010 . 1 . . . A 4 ALA CB . 18568 1 33 . 1 1 5 5 ALA H H 1 7.720 0.010 . 1 . . . A 5 ALA H . 18568 1 34 . 1 1 5 5 ALA HA H 1 4.144 0.010 . 1 . . . A 5 ALA HA . 18568 1 35 . 1 1 5 5 ALA HB1 H 1 1.546 0.010 . 1 . . . A 5 ALA HB1 . 18568 1 36 . 1 1 5 5 ALA HB2 H 1 1.546 0.010 . 1 . . . A 5 ALA HB2 . 18568 1 37 . 1 1 5 5 ALA HB3 H 1 1.546 0.010 . 1 . . . A 5 ALA HB3 . 18568 1 38 . 1 1 5 5 ALA CA C 13 54.459 0.010 . 1 . . . A 5 ALA CA . 18568 1 39 . 1 1 5 5 ALA CB C 13 17.502 0.010 . 1 . . . A 5 ALA CB . 18568 1 40 . 1 1 6 6 LEU H H 1 7.682 0.010 . 1 . . . A 6 LEU H . 18568 1 41 . 1 1 6 6 LEU HA H 1 4.179 0.010 . 1 . . . A 6 LEU HA . 18568 1 42 . 1 1 6 6 LEU HB2 H 1 1.970 0.010 . 2 . . . A 6 LEU HB2 . 18568 1 43 . 1 1 6 6 LEU HB3 H 1 1.800 0.010 . 2 . . . A 6 LEU HB3 . 18568 1 44 . 1 1 6 6 LEU HG H 1 1.798 0.010 . 1 . . . A 6 LEU HG . 18568 1 45 . 1 1 6 6 LEU HD11 H 1 0.942 0.010 . 2 . . . A 6 LEU HD11 . 18568 1 46 . 1 1 6 6 LEU HD12 H 1 0.942 0.010 . 2 . . . A 6 LEU HD12 . 18568 1 47 . 1 1 6 6 LEU HD13 H 1 0.942 0.010 . 2 . . . A 6 LEU HD13 . 18568 1 48 . 1 1 6 6 LEU HD21 H 1 0.923 0.010 . 2 . . . A 6 LEU HD21 . 18568 1 49 . 1 1 6 6 LEU HD22 H 1 0.923 0.010 . 2 . . . A 6 LEU HD22 . 18568 1 50 . 1 1 6 6 LEU HD23 H 1 0.923 0.010 . 2 . . . A 6 LEU HD23 . 18568 1 51 . 1 1 6 6 LEU CA C 13 57.440 0.010 . 1 . . . A 6 LEU CA . 18568 1 52 . 1 1 6 6 LEU CB C 13 41.251 0.010 . 1 . . . A 6 LEU CB . 18568 1 53 . 1 1 6 6 LEU CG C 13 26.503 0.010 . 1 . . . A 6 LEU CG . 18568 1 54 . 1 1 6 6 LEU CD1 C 13 23.481 0.010 . 2 . . . A 6 LEU CD1 . 18568 1 55 . 1 1 6 6 LEU CD2 C 13 22.296 0.010 . 2 . . . A 6 LEU CD2 . 18568 1 56 . 1 1 7 7 ILE H H 1 8.113 0.010 . 1 . . . A 7 ILE H . 18568 1 57 . 1 1 7 7 ILE HA H 1 3.808 0.010 . 1 . . . A 7 ILE HA . 18568 1 58 . 1 1 7 7 ILE HB H 1 2.013 0.010 . 1 . . . A 7 ILE HB . 18568 1 59 . 1 1 7 7 ILE HG12 H 1 1.793 0.010 . 2 . . . A 7 ILE HG12 . 18568 1 60 . 1 1 7 7 ILE HG13 H 1 1.215 0.010 . 2 . . . A 7 ILE HG13 . 18568 1 61 . 1 1 7 7 ILE HG21 H 1 0.959 0.010 . 1 . . . A 7 ILE HG21 . 18568 1 62 . 1 1 7 7 ILE HG22 H 1 0.959 0.010 . 1 . . . A 7 ILE HG22 . 18568 1 63 . 1 1 7 7 ILE HG23 H 1 0.959 0.010 . 1 . . . A 7 ILE HG23 . 18568 1 64 . 1 1 7 7 ILE HD11 H 1 0.887 0.010 . 1 . . . A 7 ILE HD11 . 18568 1 65 . 1 1 7 7 ILE HD12 H 1 0.887 0.010 . 1 . . . A 7 ILE HD12 . 18568 1 66 . 1 1 7 7 ILE HD13 H 1 0.887 0.010 . 1 . . . A 7 ILE HD13 . 18568 1 67 . 1 1 7 7 ILE CA C 13 64.746 0.010 . 1 . . . A 7 ILE CA . 18568 1 68 . 1 1 7 7 ILE CB C 13 37.452 0.010 . 1 . . . A 7 ILE CB . 18568 1 69 . 1 1 7 7 ILE CG1 C 13 28.364 0.010 . 1 . . . A 7 ILE CG1 . 18568 1 70 . 1 1 7 7 ILE CG2 C 13 16.080 0.010 . 1 . . . A 7 ILE CG2 . 18568 1 71 . 1 1 7 7 ILE CD1 C 13 11.775 0.010 . 1 . . . A 7 ILE CD1 . 18568 1 72 . 1 1 8 8 GLU H H 1 8.321 0.010 . 1 . . . A 8 GLU H . 18568 1 73 . 1 1 8 8 GLU HA H 1 4.123 0.010 . 1 . . . A 8 GLU HA . 18568 1 74 . 1 1 8 8 GLU HB2 H 1 2.279 0.010 . 2 . . . A 8 GLU HB2 . 18568 1 75 . 1 1 8 8 GLU HB3 H 1 2.204 0.010 . 2 . . . A 8 GLU HB3 . 18568 1 76 . 1 1 8 8 GLU HG2 H 1 2.647 0.010 . 2 . . . A 8 GLU HG2 . 18568 1 77 . 1 1 8 8 GLU HG3 H 1 2.526 0.010 . 2 . . . A 8 GLU HG3 . 18568 1 78 . 1 1 8 8 GLU CA C 13 58.600 0.010 . 1 . . . A 8 GLU CA . 18568 1 79 . 1 1 8 8 GLU CB C 13 27.233 0.010 . 1 . . . A 8 GLU CB . 18568 1 80 . 1 1 8 8 GLU CG C 13 32.367 0.010 . 1 . . . A 8 GLU CG . 18568 1 81 . 1 1 9 9 GLU H H 1 8.413 0.010 . 1 . . . A 9 GLU H . 18568 1 82 . 1 1 9 9 GLU HA H 1 4.211 0.010 . 1 . . . A 9 GLU HA . 18568 1 83 . 1 1 9 9 GLU HB2 H 1 2.322 0.010 . 2 . . . A 9 GLU HB2 . 18568 1 84 . 1 1 9 9 GLU HB3 H 1 2.230 0.010 . 2 . . . A 9 GLU HB3 . 18568 1 85 . 1 1 9 9 GLU HG2 H 1 2.566 0.010 . 1 . . . A 9 GLU HG2 . 18568 1 86 . 1 1 9 9 GLU HG3 H 1 2.566 0.010 . 1 . . . A 9 GLU HG3 . 18568 1 87 . 1 1 9 9 GLU CA C 13 58.403 0.010 . 1 . . . A 9 GLU CA . 18568 1 88 . 1 1 9 9 GLU CB C 13 26.989 0.010 . 1 . . . A 9 GLU CB . 18568 1 89 . 1 1 9 9 GLU CG C 13 31.510 0.010 . 1 . . . A 9 GLU CG . 18568 1 90 . 1 1 10 10 GLY H H 1 8.432 0.010 . 1 . . . A 10 GLY H . 18568 1 91 . 1 1 10 10 GLY HA2 H 1 3.960 0.010 . 2 . . . A 10 GLY HA2 . 18568 1 92 . 1 1 10 10 GLY HA3 H 1 3.869 0.010 . 2 . . . A 10 GLY HA3 . 18568 1 93 . 1 1 10 10 GLY CA C 13 46.648 0.010 . 1 . . . A 10 GLY CA . 18568 1 94 . 1 1 11 11 GLN H H 1 8.203 0.010 . 1 . . . A 11 GLN H . 18568 1 95 . 1 1 11 11 GLN HA H 1 4.173 0.010 . 1 . . . A 11 GLN HA . 18568 1 96 . 1 1 11 11 GLN HB2 H 1 2.263 0.010 . 2 . . . A 11 GLN HB2 . 18568 1 97 . 1 1 11 11 GLN HB3 H 1 2.261 0.010 . 2 . . . A 11 GLN HB3 . 18568 1 98 . 1 1 11 11 GLN HG2 H 1 2.599 0.010 . 2 . . . A 11 GLN HG2 . 18568 1 99 . 1 1 11 11 GLN HG3 H 1 2.440 0.010 . 2 . . . A 11 GLN HG3 . 18568 1 100 . 1 1 11 11 GLN CA C 13 58.337 0.010 . 1 . . . A 11 GLN CA . 18568 1 101 . 1 1 11 11 GLN CB C 13 27.847 0.010 . 1 . . . A 11 GLN CB . 18568 1 102 . 1 1 11 11 GLN CG C 13 33.468 0.010 . 1 . . . A 11 GLN CG . 18568 1 103 . 1 1 12 12 ARG H H 1 8.004 0.010 . 1 . . . A 12 ARG H . 18568 1 104 . 1 1 12 12 ARG HA H 1 4.126 0.010 . 1 . . . A 12 ARG HA . 18568 1 105 . 1 1 12 12 ARG HB2 H 1 2.124 0.010 . 2 . . . A 12 ARG HB2 . 18568 1 106 . 1 1 12 12 ARG HB3 H 1 2.046 0.010 . 2 . . . A 12 ARG HB3 . 18568 1 107 . 1 1 12 12 ARG HG2 H 1 1.936 0.010 . 2 . . . A 12 ARG HG2 . 18568 1 108 . 1 1 12 12 ARG HG3 H 1 1.750 0.010 . 2 . . . A 12 ARG HG3 . 18568 1 109 . 1 1 12 12 ARG HD2 H 1 3.271 0.010 . 1 . . . A 12 ARG HD2 . 18568 1 110 . 1 1 12 12 ARG HD3 H 1 3.271 0.010 . 1 . . . A 12 ARG HD3 . 18568 1 111 . 1 1 12 12 ARG HE H 1 7.142 0.010 . 1 . . . A 12 ARG HE . 18568 1 112 . 1 1 12 12 ARG CA C 13 59.070 0.010 . 1 . . . A 12 ARG CA . 18568 1 113 . 1 1 12 12 ARG CB C 13 29.230 0.010 . 1 . . . A 12 ARG CB . 18568 1 114 . 1 1 12 12 ARG CG C 13 27.136 0.010 . 1 . . . A 12 ARG CG . 18568 1 115 . 1 1 12 12 ARG CD C 13 42.692 0.010 . 1 . . . A 12 ARG CD . 18568 1 116 . 1 1 13 13 ILE H H 1 8.360 0.010 . 1 . . . A 13 ILE H . 18568 1 117 . 1 1 13 13 ILE HA H 1 3.787 0.010 . 1 . . . A 13 ILE HA . 18568 1 118 . 1 1 13 13 ILE HB H 1 2.021 0.010 . 1 . . . A 13 ILE HB . 18568 1 119 . 1 1 13 13 ILE HG12 H 1 1.860 0.010 . 2 . . . A 13 ILE HG12 . 18568 1 120 . 1 1 13 13 ILE HG13 H 1 1.201 0.010 . 2 . . . A 13 ILE HG13 . 18568 1 121 . 1 1 13 13 ILE HG21 H 1 0.970 0.010 . 1 . . . A 13 ILE HG21 . 18568 1 122 . 1 1 13 13 ILE HG22 H 1 0.970 0.010 . 1 . . . A 13 ILE HG22 . 18568 1 123 . 1 1 13 13 ILE HG23 H 1 0.970 0.010 . 1 . . . A 13 ILE HG23 . 18568 1 124 . 1 1 13 13 ILE HD11 H 1 0.923 0.010 . 1 . . . A 13 ILE HD11 . 18568 1 125 . 1 1 13 13 ILE HD12 H 1 0.923 0.010 . 1 . . . A 13 ILE HD12 . 18568 1 126 . 1 1 13 13 ILE HD13 H 1 0.923 0.010 . 1 . . . A 13 ILE HD13 . 18568 1 127 . 1 1 13 13 ILE CA C 13 64.843 0.010 . 1 . . . A 13 ILE CA . 18568 1 128 . 1 1 13 13 ILE CB C 13 37.413 0.010 . 1 . . . A 13 ILE CB . 18568 1 129 . 1 1 13 13 ILE CG1 C 13 28.470 0.010 . 1 . . . A 13 ILE CG1 . 18568 1 130 . 1 1 13 13 ILE CG2 C 13 16.080 0.010 . 1 . . . A 13 ILE CG2 . 18568 1 131 . 1 1 13 13 ILE CD1 C 13 11.697 0.010 . 1 . . . A 13 ILE CD1 . 18568 1 132 . 1 1 14 14 ALA H H 1 8.186 0.010 . 1 . . . A 14 ALA H . 18568 1 133 . 1 1 14 14 ALA HA H 1 4.108 0.010 . 1 . . . A 14 ALA HA . 18568 1 134 . 1 1 14 14 ALA HB1 H 1 1.583 0.010 . 1 . . . A 14 ALA HB1 . 18568 1 135 . 1 1 14 14 ALA HB2 H 1 1.583 0.010 . 1 . . . A 14 ALA HB2 . 18568 1 136 . 1 1 14 14 ALA HB3 H 1 1.583 0.010 . 1 . . . A 14 ALA HB3 . 18568 1 137 . 1 1 14 14 ALA CA C 13 55.278 0.010 . 1 . . . A 14 ALA CA . 18568 1 138 . 1 1 14 14 ALA CB C 13 17.124 0.010 . 1 . . . A 14 ALA CB . 18568 1 139 . 1 1 15 15 GLU H H 1 8.165 0.010 . 1 . . . A 15 GLU H . 18568 1 140 . 1 1 15 15 GLU HA H 1 4.123 0.010 . 1 . . . A 15 GLU HA . 18568 1 141 . 1 1 15 15 GLU HB2 H 1 2.357 0.010 . 2 . . . A 15 GLU HB2 . 18568 1 142 . 1 1 15 15 GLU HB3 H 1 2.225 0.010 . 2 . . . A 15 GLU HB3 . 18568 1 143 . 1 1 15 15 GLU HG2 H 1 2.701 0.010 . 2 . . . A 15 GLU HG2 . 18568 1 144 . 1 1 15 15 GLU HG3 H 1 2.626 0.010 . 2 . . . A 15 GLU HG3 . 18568 1 145 . 1 1 15 15 GLU CA C 13 58.371 0.010 . 1 . . . A 15 GLU CA . 18568 1 146 . 1 1 15 15 GLU CB C 13 27.185 0.010 . 1 . . . A 15 GLU CB . 18568 1 147 . 1 1 15 15 GLU CG C 13 32.182 0.010 . 1 . . . A 15 GLU CG . 18568 1 148 . 1 1 16 16 MET H H 1 8.327 0.010 . 1 . . . A 16 MET H . 18568 1 149 . 1 1 16 16 MET HA H 1 4.202 0.010 . 1 . . . A 16 MET HA . 18568 1 150 . 1 1 16 16 MET HB2 H 1 2.385 0.010 . 2 . . . A 16 MET HB2 . 18568 1 151 . 1 1 16 16 MET HB3 H 1 2.347 0.010 . 2 . . . A 16 MET HB3 . 18568 1 152 . 1 1 16 16 MET HG2 H 1 2.816 0.010 . 2 . . . A 16 MET HG2 . 18568 1 153 . 1 1 16 16 MET HG3 H 1 2.584 0.010 . 2 . . . A 16 MET HG3 . 18568 1 154 . 1 1 16 16 MET HE1 H 1 2.126 0.010 . 1 . . . A 16 MET HE1 . 18568 1 155 . 1 1 16 16 MET HE2 H 1 2.126 0.010 . 1 . . . A 16 MET HE2 . 18568 1 156 . 1 1 16 16 MET HE3 H 1 2.126 0.010 . 1 . . . A 16 MET HE3 . 18568 1 157 . 1 1 16 16 MET CA C 13 58.662 0.010 . 1 . . . A 16 MET CA . 18568 1 158 . 1 1 16 16 MET CB C 13 31.568 0.010 . 1 . . . A 16 MET CB . 18568 1 159 . 1 1 16 16 MET CG C 13 31.393 0.010 . 1 . . . A 16 MET CG . 18568 1 160 . 1 1 16 16 MET CE C 13 15.579 0.010 . 1 . . . A 16 MET CE . 18568 1 161 . 1 1 17 17 LEU H H 1 8.805 0.010 . 1 . . . A 17 LEU H . 18568 1 162 . 1 1 17 17 LEU HA H 1 4.130 0.010 . 1 . . . A 17 LEU HA . 18568 1 163 . 1 1 17 17 LEU HB2 H 1 1.889 0.010 . 2 . . . A 17 LEU HB2 . 18568 1 164 . 1 1 17 17 LEU HB3 H 1 1.679 0.010 . 2 . . . A 17 LEU HB3 . 18568 1 165 . 1 1 17 17 LEU HG H 1 1.849 0.010 . 1 . . . A 17 LEU HG . 18568 1 166 . 1 1 17 17 LEU HD11 H 1 0.968 0.010 . 2 . . . A 17 LEU HD11 . 18568 1 167 . 1 1 17 17 LEU HD12 H 1 0.968 0.010 . 2 . . . A 17 LEU HD12 . 18568 1 168 . 1 1 17 17 LEU HD13 H 1 0.968 0.010 . 2 . . . A 17 LEU HD13 . 18568 1 169 . 1 1 17 17 LEU HD21 H 1 0.921 0.010 . 2 . . . A 17 LEU HD21 . 18568 1 170 . 1 1 17 17 LEU HD22 H 1 0.921 0.010 . 2 . . . A 17 LEU HD22 . 18568 1 171 . 1 1 17 17 LEU HD23 H 1 0.921 0.010 . 2 . . . A 17 LEU HD23 . 18568 1 172 . 1 1 17 17 LEU CA C 13 58.044 0.010 . 1 . . . A 17 LEU CA . 18568 1 173 . 1 1 17 17 LEU CB C 13 41.222 0.010 . 1 . . . A 17 LEU CB . 18568 1 174 . 1 1 17 17 LEU CG C 13 26.323 0.010 . 1 . . . A 17 LEU CG . 18568 1 175 . 1 1 17 17 LEU CD1 C 13 23.762 0.010 . 2 . . . A 17 LEU CD1 . 18568 1 176 . 1 1 17 17 LEU CD2 C 13 22.320 0.010 . 2 . . . A 17 LEU CD2 . 18568 1 177 . 1 1 18 18 LYS H H 1 8.458 0.010 . 1 . . . A 18 LYS H . 18568 1 178 . 1 1 18 18 LYS HA H 1 3.979 0.010 . 1 . . . A 18 LYS HA . 18568 1 179 . 1 1 18 18 LYS HB2 H 1 2.003 0.010 . 1 . . . A 18 LYS HB2 . 18568 1 180 . 1 1 18 18 LYS HB3 H 1 2.003 0.010 . 1 . . . A 18 LYS HB3 . 18568 1 181 . 1 1 18 18 LYS HG2 H 1 1.679 0.010 . 2 . . . A 18 LYS HG2 . 18568 1 182 . 1 1 18 18 LYS HG3 H 1 1.453 0.010 . 2 . . . A 18 LYS HG3 . 18568 1 183 . 1 1 18 18 LYS HD2 H 1 1.733 0.010 . 1 . . . A 18 LYS HD2 . 18568 1 184 . 1 1 18 18 LYS HD3 H 1 1.733 0.010 . 1 . . . A 18 LYS HD3 . 18568 1 185 . 1 1 18 18 LYS HE2 H 1 2.985 0.010 . 1 . . . A 18 LYS HE2 . 18568 1 186 . 1 1 18 18 LYS HE3 H 1 2.985 0.010 . 1 . . . A 18 LYS HE3 . 18568 1 187 . 1 1 18 18 LYS HZ1 H 1 7.599 0.010 . 1 . . . A 18 LYS HZ1 . 18568 1 188 . 1 1 18 18 LYS HZ2 H 1 7.599 0.010 . 1 . . . A 18 LYS HZ2 . 18568 1 189 . 1 1 18 18 LYS HZ3 H 1 7.599 0.010 . 1 . . . A 18 LYS HZ3 . 18568 1 190 . 1 1 18 18 LYS CA C 13 59.895 0.010 . 1 . . . A 18 LYS CA . 18568 1 191 . 1 1 18 18 LYS CB C 13 31.750 0.010 . 1 . . . A 18 LYS CB . 18568 1 192 . 1 1 18 18 LYS CG C 13 24.667 0.010 . 1 . . . A 18 LYS CG . 18568 1 193 . 1 1 18 18 LYS CD C 13 28.994 0.010 . 1 . . . A 18 LYS CD . 18568 1 194 . 1 1 18 18 LYS CE C 13 41.445 0.010 . 1 . . . A 18 LYS CE . 18568 1 195 . 1 1 19 19 SER H H 1 8.052 0.010 . 1 . . . A 19 SER H . 18568 1 196 . 1 1 19 19 SER HA H 1 4.314 0.010 . 1 . . . A 19 SER HA . 18568 1 197 . 1 1 19 19 SER HB2 H 1 4.159 0.010 . 2 . . . A 19 SER HB2 . 18568 1 198 . 1 1 19 19 SER HB3 H 1 4.074 0.010 . 2 . . . A 19 SER HB3 . 18568 1 199 . 1 1 19 19 SER CA C 13 61.473 0.010 . 1 . . . A 19 SER CA . 18568 1 200 . 1 1 19 19 SER CB C 13 62.330 0.010 . 1 . . . A 19 SER CB . 18568 1 201 . 1 1 20 20 LYS H H 1 8.153 0.010 . 1 . . . A 20 LYS H . 18568 1 202 . 1 1 20 20 LYS HA H 1 4.238 0.010 . 1 . . . A 20 LYS HA . 18568 1 203 . 1 1 20 20 LYS HB2 H 1 2.166 0.010 . 2 . . . A 20 LYS HB2 . 18568 1 204 . 1 1 20 20 LYS HB3 H 1 2.059 0.010 . 2 . . . A 20 LYS HB3 . 18568 1 205 . 1 1 20 20 LYS HG2 H 1 1.742 0.010 . 2 . . . A 20 LYS HG2 . 18568 1 206 . 1 1 20 20 LYS HG3 H 1 1.555 0.010 . 2 . . . A 20 LYS HG3 . 18568 1 207 . 1 1 20 20 LYS HD2 H 1 1.748 0.010 . 1 . . . A 20 LYS HD2 . 18568 1 208 . 1 1 20 20 LYS HD3 H 1 1.748 0.010 . 1 . . . A 20 LYS HD3 . 18568 1 209 . 1 1 20 20 LYS HE2 H 1 3.010 0.010 . 1 . . . A 20 LYS HE2 . 18568 1 210 . 1 1 20 20 LYS HE3 H 1 3.010 0.010 . 1 . . . A 20 LYS HE3 . 18568 1 211 . 1 1 20 20 LYS HZ1 H 1 7.621 0.010 . 1 . . . A 20 LYS HZ1 . 18568 1 212 . 1 1 20 20 LYS HZ2 H 1 7.621 0.010 . 1 . . . A 20 LYS HZ2 . 18568 1 213 . 1 1 20 20 LYS HZ3 H 1 7.621 0.010 . 1 . . . A 20 LYS HZ3 . 18568 1 214 . 1 1 20 20 LYS CA C 13 58.487 0.010 . 1 . . . A 20 LYS CA . 18568 1 215 . 1 1 20 20 LYS CB C 13 31.605 0.010 . 1 . . . A 20 LYS CB . 18568 1 216 . 1 1 20 20 LYS CG C 13 24.380 0.010 . 1 . . . A 20 LYS CG . 18568 1 217 . 1 1 20 20 LYS CD C 13 28.371 0.010 . 1 . . . A 20 LYS CD . 18568 1 218 . 1 1 20 20 LYS CE C 13 41.523 0.010 . 1 . . . A 20 LYS CE . 18568 1 219 . 1 1 21 21 ILE H H 1 8.544 0.010 . 1 . . . A 21 ILE H . 18568 1 220 . 1 1 21 21 ILE HA H 1 3.810 0.010 . 1 . . . A 21 ILE HA . 18568 1 221 . 1 1 21 21 ILE HB H 1 2.006 0.010 . 1 . . . A 21 ILE HB . 18568 1 222 . 1 1 21 21 ILE HG12 H 1 1.803 0.010 . 2 . . . A 21 ILE HG12 . 18568 1 223 . 1 1 21 21 ILE HG13 H 1 1.238 0.010 . 2 . . . A 21 ILE HG13 . 18568 1 224 . 1 1 21 21 ILE HG21 H 1 0.985 0.010 . 1 . . . A 21 ILE HG21 . 18568 1 225 . 1 1 21 21 ILE HG22 H 1 0.985 0.010 . 1 . . . A 21 ILE HG22 . 18568 1 226 . 1 1 21 21 ILE HG23 H 1 0.985 0.010 . 1 . . . A 21 ILE HG23 . 18568 1 227 . 1 1 21 21 ILE HD11 H 1 0.882 0.010 . 1 . . . A 21 ILE HD11 . 18568 1 228 . 1 1 21 21 ILE HD12 H 1 0.882 0.010 . 1 . . . A 21 ILE HD12 . 18568 1 229 . 1 1 21 21 ILE HD13 H 1 0.882 0.010 . 1 . . . A 21 ILE HD13 . 18568 1 230 . 1 1 21 21 ILE CA C 13 64.295 0.010 . 1 . . . A 21 ILE CA . 18568 1 231 . 1 1 21 21 ILE CB C 13 37.410 0.010 . 1 . . . A 21 ILE CB . 18568 1 232 . 1 1 21 21 ILE CG1 C 13 28.390 0.010 . 1 . . . A 21 ILE CG1 . 18568 1 233 . 1 1 21 21 ILE CG2 C 13 16.078 0.010 . 1 . . . A 21 ILE CG2 . 18568 1 234 . 1 1 21 21 ILE CD1 C 13 11.430 0.010 . 1 . . . A 21 ILE CD1 . 18568 1 235 . 1 1 22 22 GLN H H 1 8.553 0.010 . 1 . . . A 22 GLN H . 18568 1 236 . 1 1 22 22 GLN HA H 1 4.022 0.010 . 1 . . . A 22 GLN HA . 18568 1 237 . 1 1 22 22 GLN HB2 H 1 2.306 0.010 . 2 . . . A 22 GLN HB2 . 18568 1 238 . 1 1 22 22 GLN HB3 H 1 2.161 0.010 . 2 . . . A 22 GLN HB3 . 18568 1 239 . 1 1 22 22 GLN HG2 H 1 2.626 0.010 . 2 . . . A 22 GLN HG2 . 18568 1 240 . 1 1 22 22 GLN HG3 H 1 2.371 0.010 . 2 . . . A 22 GLN HG3 . 18568 1 241 . 1 1 22 22 GLN CA C 13 59.395 0.010 . 1 . . . A 22 GLN CA . 18568 1 242 . 1 1 22 22 GLN CB C 13 27.794 0.020 . 1 . . . A 22 GLN CB . 18568 1 243 . 1 1 22 22 GLN CG C 13 33.873 0.010 . 1 . . . A 22 GLN CG . 18568 1 244 . 1 1 23 23 GLY H H 1 8.051 0.010 . 1 . . . A 23 GLY H . 18568 1 245 . 1 1 23 23 GLY HA2 H 1 3.964 0.010 . 2 . . . A 23 GLY HA2 . 18568 1 246 . 1 1 23 23 GLY HA3 H 1 3.873 0.010 . 2 . . . A 23 GLY HA3 . 18568 1 247 . 1 1 23 23 GLY CA C 13 46.628 0.010 . 1 . . . A 23 GLY CA . 18568 1 248 . 1 1 24 24 LEU H H 1 8.091 0.010 . 1 . . . A 24 LEU H . 18568 1 249 . 1 1 24 24 LEU HA H 1 4.243 0.010 . 1 . . . A 24 LEU HA . 18568 1 250 . 1 1 24 24 LEU HB2 H 1 1.998 0.010 . 2 . . . A 24 LEU HB2 . 18568 1 251 . 1 1 24 24 LEU HB3 H 1 1.806 0.010 . 2 . . . A 24 LEU HB3 . 18568 1 252 . 1 1 24 24 LEU HG H 1 1.820 0.010 . 1 . . . A 24 LEU HG . 18568 1 253 . 1 1 24 24 LEU HD11 H 1 0.962 0.010 . 2 . . . A 24 LEU HD11 . 18568 1 254 . 1 1 24 24 LEU HD12 H 1 0.962 0.010 . 2 . . . A 24 LEU HD12 . 18568 1 255 . 1 1 24 24 LEU HD13 H 1 0.962 0.010 . 2 . . . A 24 LEU HD13 . 18568 1 256 . 1 1 24 24 LEU HD21 H 1 0.945 0.010 . 2 . . . A 24 LEU HD21 . 18568 1 257 . 1 1 24 24 LEU HD22 H 1 0.945 0.010 . 2 . . . A 24 LEU HD22 . 18568 1 258 . 1 1 24 24 LEU HD23 H 1 0.945 0.010 . 2 . . . A 24 LEU HD23 . 18568 1 259 . 1 1 24 24 LEU CA C 13 57.176 0.010 . 1 . . . A 24 LEU CA . 18568 1 260 . 1 1 24 24 LEU CB C 13 41.309 0.010 . 1 . . . A 24 LEU CB . 18568 1 261 . 1 1 24 24 LEU CG C 13 26.446 0.010 . 1 . . . A 24 LEU CG . 18568 1 262 . 1 1 24 24 LEU CD1 C 13 23.594 0.010 . 2 . . . A 24 LEU CD1 . 18568 1 263 . 1 1 24 24 LEU CD2 C 13 22.671 0.010 . 2 . . . A 24 LEU CD2 . 18568 1 264 . 1 1 25 25 LEU H H 1 8.572 0.010 . 1 . . . A 25 LEU H . 18568 1 265 . 1 1 25 25 LEU HA H 1 4.155 0.010 . 1 . . . A 25 LEU HA . 18568 1 266 . 1 1 25 25 LEU HB2 H 1 1.998 0.010 . 2 . . . A 25 LEU HB2 . 18568 1 267 . 1 1 25 25 LEU HB3 H 1 1.552 0.010 . 2 . . . A 25 LEU HB3 . 18568 1 268 . 1 1 25 25 LEU HG H 1 1.947 0.010 . 1 . . . A 25 LEU HG . 18568 1 269 . 1 1 25 25 LEU HD11 H 1 0.917 0.010 . 2 . . . A 25 LEU HD11 . 18568 1 270 . 1 1 25 25 LEU HD12 H 1 0.917 0.010 . 2 . . . A 25 LEU HD12 . 18568 1 271 . 1 1 25 25 LEU HD13 H 1 0.917 0.010 . 2 . . . A 25 LEU HD13 . 18568 1 272 . 1 1 25 25 LEU HD21 H 1 0.885 0.010 . 2 . . . A 25 LEU HD21 . 18568 1 273 . 1 1 25 25 LEU HD22 H 1 0.885 0.010 . 2 . . . A 25 LEU HD22 . 18568 1 274 . 1 1 25 25 LEU HD23 H 1 0.885 0.010 . 2 . . . A 25 LEU HD23 . 18568 1 275 . 1 1 25 25 LEU CA C 13 57.516 0.010 . 1 . . . A 25 LEU CA . 18568 1 276 . 1 1 25 25 LEU CB C 13 41.034 0.010 . 1 . . . A 25 LEU CB . 18568 1 277 . 1 1 25 25 LEU CG C 13 26.263 0.010 . 1 . . . A 25 LEU CG . 18568 1 278 . 1 1 25 25 LEU CD1 C 13 24.221 0.010 . 2 . . . A 25 LEU CD1 . 18568 1 279 . 1 1 25 25 LEU CD2 C 13 21.230 0.010 . 2 . . . A 25 LEU CD2 . 18568 1 280 . 1 1 26 26 GLN H H 1 8.414 0.010 . 1 . . . A 26 GLN H . 18568 1 281 . 1 1 26 26 GLN HA H 1 4.085 0.010 . 1 . . . A 26 GLN HA . 18568 1 282 . 1 1 26 26 GLN HB2 H 1 2.366 0.010 . 2 . . . A 26 GLN HB2 . 18568 1 283 . 1 1 26 26 GLN HB3 H 1 2.241 0.010 . 2 . . . A 26 GLN HB3 . 18568 1 284 . 1 1 26 26 GLN HG2 H 1 2.656 0.010 . 2 . . . A 26 GLN HG2 . 18568 1 285 . 1 1 26 26 GLN HG3 H 1 2.430 0.010 . 2 . . . A 26 GLN HG3 . 18568 1 286 . 1 1 26 26 GLN HE21 H 1 6.671 0.010 . 2 . . . A 26 GLN HE21 . 18568 1 287 . 1 1 26 26 GLN HE22 H 1 7.206 0.010 . 2 . . . A 26 GLN HE22 . 18568 1 288 . 1 1 26 26 GLN CA C 13 58.759 0.010 . 1 . . . A 26 GLN CA . 18568 1 289 . 1 1 26 26 GLN CB C 13 27.923 0.010 . 1 . . . A 26 GLN CB . 18568 1 290 . 1 1 26 26 GLN CG C 13 33.744 0.010 . 1 . . . A 26 GLN CG . 18568 1 291 . 1 1 27 27 GLN H H 1 8.029 0.010 . 1 . . . A 27 GLN H . 18568 1 292 . 1 1 27 27 GLN HA H 1 4.154 0.010 . 1 . . . A 27 GLN HA . 18568 1 293 . 1 1 27 27 GLN HB2 H 1 2.305 0.010 . 1 . . . A 27 GLN HB2 . 18568 1 294 . 1 1 27 27 GLN HB3 H 1 2.305 0.010 . 1 . . . A 27 GLN HB3 . 18568 1 295 . 1 1 27 27 GLN HG2 H 1 2.519 0.010 . 1 . . . A 27 GLN HG2 . 18568 1 296 . 1 1 27 27 GLN HG3 H 1 2.519 0.010 . 1 . . . A 27 GLN HG3 . 18568 1 297 . 1 1 27 27 GLN CA C 13 58.322 0.010 . 1 . . . A 27 GLN CA . 18568 1 298 . 1 1 27 27 GLN CB C 13 27.841 0.010 . 1 . . . A 27 GLN CB . 18568 1 299 . 1 1 27 27 GLN CG C 13 33.042 0.010 . 1 . . . A 27 GLN CG . 18568 1 300 . 1 1 28 28 ALA H H 1 8.722 0.010 . 1 . . . A 28 ALA H . 18568 1 301 . 1 1 28 28 ALA HA H 1 4.181 0.010 . 1 . . . A 28 ALA HA . 18568 1 302 . 1 1 28 28 ALA HB1 H 1 1.563 0.010 . 1 . . . A 28 ALA HB1 . 18568 1 303 . 1 1 28 28 ALA HB2 H 1 1.563 0.010 . 1 . . . A 28 ALA HB2 . 18568 1 304 . 1 1 28 28 ALA HB3 H 1 1.563 0.010 . 1 . . . A 28 ALA HB3 . 18568 1 305 . 1 1 28 28 ALA CA C 13 54.493 0.010 . 1 . . . A 28 ALA CA . 18568 1 306 . 1 1 28 28 ALA CB C 13 17.106 0.010 . 1 . . . A 28 ALA CB . 18568 1 307 . 1 1 29 29 SER H H 1 8.171 0.010 . 1 . . . A 29 SER H . 18568 1 308 . 1 1 29 29 SER HA H 1 4.278 0.010 . 1 . . . A 29 SER HA . 18568 1 309 . 1 1 29 29 SER HB2 H 1 4.093 0.010 . 2 . . . A 29 SER HB2 . 18568 1 310 . 1 1 29 29 SER HB3 H 1 4.038 0.010 . 2 . . . A 29 SER HB3 . 18568 1 311 . 1 1 29 29 SER CA C 13 60.571 0.010 . 1 . . . A 29 SER CA . 18568 1 312 . 1 1 29 29 SER CB C 13 62.519 0.010 . 1 . . . A 29 SER CB . 18568 1 313 . 1 1 30 30 LYS H H 1 7.768 0.010 . 1 . . . A 30 LYS H . 18568 1 314 . 1 1 30 30 LYS HA H 1 4.241 0.010 . 1 . . . A 30 LYS HA . 18568 1 315 . 1 1 30 30 LYS HB2 H 1 2.018 0.010 . 1 . . . A 30 LYS HB2 . 18568 1 316 . 1 1 30 30 LYS HB3 H 1 2.018 0.010 . 1 . . . A 30 LYS HB3 . 18568 1 317 . 1 1 30 30 LYS HG2 H 1 1.646 0.010 . 2 . . . A 30 LYS HG2 . 18568 1 318 . 1 1 30 30 LYS HG3 H 1 1.554 0.010 . 2 . . . A 30 LYS HG3 . 18568 1 319 . 1 1 30 30 LYS HD2 H 1 1.756 0.010 . 1 . . . A 30 LYS HD2 . 18568 1 320 . 1 1 30 30 LYS HD3 H 1 1.756 0.010 . 1 . . . A 30 LYS HD3 . 18568 1 321 . 1 1 30 30 LYS HE2 H 1 3.038 0.010 . 1 . . . A 30 LYS HE2 . 18568 1 322 . 1 1 30 30 LYS HE3 H 1 3.038 0.010 . 1 . . . A 30 LYS HE3 . 18568 1 323 . 1 1 30 30 LYS HZ1 H 1 7.619 0.010 . 1 . . . A 30 LYS HZ1 . 18568 1 324 . 1 1 30 30 LYS HZ2 H 1 7.619 0.010 . 1 . . . A 30 LYS HZ2 . 18568 1 325 . 1 1 30 30 LYS HZ3 H 1 7.619 0.010 . 1 . . . A 30 LYS HZ3 . 18568 1 326 . 1 1 30 30 LYS CA C 13 57.769 0.010 . 1 . . . A 30 LYS CA . 18568 1 327 . 1 1 30 30 LYS CB C 13 31.718 0.010 . 1 . . . A 30 LYS CB . 18568 1 328 . 1 1 30 30 LYS CG C 13 24.354 0.010 . 1 . . . A 30 LYS CG . 18568 1 329 . 1 1 30 30 LYS CD C 13 28.348 0.010 . 1 . . . A 30 LYS CD . 18568 1 330 . 1 1 30 30 LYS CE C 13 41.537 0.010 . 1 . . . A 30 LYS CE . 18568 1 331 . 1 1 31 31 GLN H H 1 8.052 0.010 . 1 . . . A 31 GLN H . 18568 1 332 . 1 1 31 31 GLN HA H 1 4.240 0.010 . 1 . . . A 31 GLN HA . 18568 1 333 . 1 1 31 31 GLN HB2 H 1 2.220 0.010 . 1 . . . A 31 GLN HB2 . 18568 1 334 . 1 1 31 31 GLN HB3 H 1 2.220 0.010 . 1 . . . A 31 GLN HB3 . 18568 1 335 . 1 1 31 31 GLN HG2 H 1 2.516 0.010 . 2 . . . A 31 GLN HG2 . 18568 1 336 . 1 1 31 31 GLN HG3 H 1 2.477 0.010 . 2 . . . A 31 GLN HG3 . 18568 1 337 . 1 1 31 31 GLN CA C 13 57.696 0.010 . 1 . . . A 31 GLN CA . 18568 1 338 . 1 1 31 31 GLN CB C 13 28.165 0.010 . 1 . . . A 31 GLN CB . 18568 1 339 . 1 1 31 31 GLN CG C 13 33.415 0.010 . 1 . . . A 31 GLN CG . 18568 1 340 . 1 1 32 32 ALA H H 1 8.048 0.010 . 1 . . . A 32 ALA H . 18568 1 341 . 1 1 32 32 ALA HA H 1 4.239 0.010 . 1 . . . A 32 ALA HA . 18568 1 342 . 1 1 32 32 ALA HB1 H 1 1.535 0.010 . 1 . . . A 32 ALA HB1 . 18568 1 343 . 1 1 32 32 ALA HB2 H 1 1.535 0.010 . 1 . . . A 32 ALA HB2 . 18568 1 344 . 1 1 32 32 ALA HB3 H 1 1.535 0.010 . 1 . . . A 32 ALA HB3 . 18568 1 345 . 1 1 32 32 ALA CA C 13 53.441 0.010 . 1 . . . A 32 ALA CA . 18568 1 346 . 1 1 32 32 ALA CB C 13 17.614 0.010 . 1 . . . A 32 ALA CB . 18568 1 347 . 1 1 33 33 GLN H H 1 7.906 0.010 . 1 . . . A 33 GLN H . 18568 1 348 . 1 1 33 33 GLN HA H 1 4.276 0.010 . 1 . . . A 33 GLN HA . 18568 1 349 . 1 1 33 33 GLN HB2 H 1 2.228 0.010 . 2 . . . A 33 GLN HB2 . 18568 1 350 . 1 1 33 33 GLN HB3 H 1 2.167 0.010 . 2 . . . A 33 GLN HB3 . 18568 1 351 . 1 1 33 33 GLN HG2 H 1 2.547 0.010 . 2 . . . A 33 GLN HG2 . 18568 1 352 . 1 1 33 33 GLN HG3 H 1 2.462 0.010 . 2 . . . A 33 GLN HG3 . 18568 1 353 . 1 1 33 33 GLN CA C 13 56.344 0.010 . 1 . . . A 33 GLN CA . 18568 1 354 . 1 1 33 33 GLN CB C 13 28.546 0.010 . 1 . . . A 33 GLN CB . 18568 1 355 . 1 1 33 33 GLN CG C 13 33.414 0.010 . 1 . . . A 33 GLN CG . 18568 1 356 . 1 1 34 34 ASP H H 1 8.088 0.010 . 1 . . . A 34 ASP H . 18568 1 357 . 1 1 34 34 ASP HA H 1 4.776 0.010 . 1 . . . A 34 ASP HA . 18568 1 358 . 1 1 34 34 ASP HB2 H 1 3.002 0.010 . 1 . . . A 34 ASP HB2 . 18568 1 359 . 1 1 34 34 ASP HB3 H 1 3.002 0.010 . 1 . . . A 34 ASP HB3 . 18568 1 360 . 1 1 34 34 ASP CA C 13 52.924 0.010 . 1 . . . A 34 ASP CA . 18568 1 361 . 1 1 34 34 ASP CB C 13 37.328 0.010 . 1 . . . A 34 ASP CB . 18568 1 362 . 1 1 35 35 ILE H H 1 7.711 0.010 . 1 . . . A 35 ILE H . 18568 1 363 . 1 1 35 35 ILE HA H 1 4.257 0.010 . 1 . . . A 35 ILE HA . 18568 1 364 . 1 1 35 35 ILE HB H 1 1.994 0.010 . 1 . . . A 35 ILE HB . 18568 1 365 . 1 1 35 35 ILE HG12 H 1 1.563 0.010 . 2 . . . A 35 ILE HG12 . 18568 1 366 . 1 1 35 35 ILE HG13 H 1 1.281 0.010 . 2 . . . A 35 ILE HG13 . 18568 1 367 . 1 1 35 35 ILE HG21 H 1 0.962 0.010 . 1 . . . A 35 ILE HG21 . 18568 1 368 . 1 1 35 35 ILE HG22 H 1 0.962 0.010 . 1 . . . A 35 ILE HG22 . 18568 1 369 . 1 1 35 35 ILE HG23 H 1 0.962 0.010 . 1 . . . A 35 ILE HG23 . 18568 1 370 . 1 1 35 35 ILE HD11 H 1 0.920 0.010 . 1 . . . A 35 ILE HD11 . 18568 1 371 . 1 1 35 35 ILE HD12 H 1 0.920 0.010 . 1 . . . A 35 ILE HD12 . 18568 1 372 . 1 1 35 35 ILE HD13 H 1 0.920 0.010 . 1 . . . A 35 ILE HD13 . 18568 1 373 . 1 1 35 35 ILE CA C 13 61.043 0.010 . 1 . . . A 35 ILE CA . 18568 1 374 . 1 1 35 35 ILE CB C 13 38.261 0.010 . 1 . . . A 35 ILE CB . 18568 1 375 . 1 1 35 35 ILE CG1 C 13 26.789 0.010 . 1 . . . A 35 ILE CG1 . 18568 1 376 . 1 1 35 35 ILE CG2 C 13 16.623 0.010 . 1 . . . A 35 ILE CG2 . 18568 1 377 . 1 1 35 35 ILE CD1 C 13 12.104 0.010 . 1 . . . A 35 ILE CD1 . 18568 1 378 . 1 1 36 36 GLN H H 1 7.996 0.010 . 1 . . . A 36 GLN H . 18568 1 379 . 1 1 36 36 GLN HA H 1 4.620 0.010 . 1 . . . A 36 GLN HA . 18568 1 380 . 1 1 36 36 GLN HB2 H 1 2.221 0.010 . 2 . . . A 36 GLN HB2 . 18568 1 381 . 1 1 36 36 GLN HB3 H 1 2.066 0.010 . 2 . . . A 36 GLN HB3 . 18568 1 382 . 1 1 36 36 GLN HG2 H 1 2.455 0.010 . 1 . . . A 36 GLN HG2 . 18568 1 383 . 1 1 36 36 GLN HG3 H 1 2.455 0.010 . 1 . . . A 36 GLN HG3 . 18568 1 384 . 1 1 36 36 GLN CA C 13 54.465 0.010 . 1 . . . A 36 GLN CA . 18568 1 385 . 1 1 36 36 GLN CB C 13 28.075 0.010 . 1 . . . A 36 GLN CB . 18568 1 386 . 1 1 36 36 GLN CG C 13 32.980 0.010 . 1 . . . A 36 GLN CG . 18568 1 387 . 1 1 37 37 PRO HA H 1 4.393 0.010 . 1 . . . A 37 PRO HA . 18568 1 388 . 1 1 37 37 PRO HB2 H 1 2.353 0.010 . 2 . . . A 37 PRO HB2 . 18568 1 389 . 1 1 37 37 PRO HB3 H 1 1.955 0.010 . 2 . . . A 37 PRO HB3 . 18568 1 390 . 1 1 37 37 PRO HG2 H 1 2.122 0.010 . 2 . . . A 37 PRO HG2 . 18568 1 391 . 1 1 37 37 PRO HG3 H 1 2.035 0.010 . 2 . . . A 37 PRO HG3 . 18568 1 392 . 1 1 37 37 PRO HD2 H 1 3.821 0.010 . 2 . . . A 37 PRO HD2 . 18568 1 393 . 1 1 37 37 PRO HD3 H 1 3.728 0.010 . 2 . . . A 37 PRO HD3 . 18568 1 394 . 1 1 37 37 PRO CA C 13 63.886 0.010 . 1 . . . A 37 PRO CA . 18568 1 395 . 1 1 37 37 PRO CB C 13 31.128 0.010 . 1 . . . A 37 PRO CB . 18568 1 396 . 1 1 37 37 PRO CG C 13 26.855 0.010 . 1 . . . A 37 PRO CG . 18568 1 397 . 1 1 37 37 PRO CD C 13 50.026 0.010 . 1 . . . A 37 PRO CD . 18568 1 398 . 1 1 38 38 ALA H H 1 8.013 0.010 . 1 . . . A 38 ALA H . 18568 1 399 . 1 1 38 38 ALA HA H 1 4.322 0.010 . 1 . . . A 38 ALA HA . 18568 1 400 . 1 1 38 38 ALA HB1 H 1 1.473 0.010 . 1 . . . A 38 ALA HB1 . 18568 1 401 . 1 1 38 38 ALA HB2 H 1 1.473 0.010 . 1 . . . A 38 ALA HB2 . 18568 1 402 . 1 1 38 38 ALA HB3 H 1 1.473 0.010 . 1 . . . A 38 ALA HB3 . 18568 1 403 . 1 1 38 38 ALA CA C 13 52.550 0.010 . 1 . . . A 38 ALA CA . 18568 1 404 . 1 1 38 38 ALA CB C 13 18.003 0.010 . 1 . . . A 38 ALA CB . 18568 1 405 . 1 1 39 39 MET HA H 1 4.473 0.010 . 1 . . . A 39 MET HA . 18568 1 406 . 1 1 39 39 MET HB2 H 1 2.207 0.010 . 2 . . . A 39 MET HB2 . 18568 1 407 . 1 1 39 39 MET HB3 H 1 2.117 0.010 . 2 . . . A 39 MET HB3 . 18568 1 408 . 1 1 39 39 MET HG2 H 1 2.661 0.010 . 2 . . . A 39 MET HG2 . 18568 1 409 . 1 1 39 39 MET HG3 H 1 2.584 0.010 . 2 . . . A 39 MET HG3 . 18568 1 410 . 1 1 39 39 MET HE1 H 1 2.126 0.010 . 1 . . . A 39 MET HE1 . 18568 1 411 . 1 1 39 39 MET HE2 H 1 2.126 0.010 . 1 . . . A 39 MET HE2 . 18568 1 412 . 1 1 39 39 MET HE3 H 1 2.126 0.010 . 1 . . . A 39 MET HE3 . 18568 1 413 . 1 1 39 39 MET CA C 13 55.365 0.010 . 1 . . . A 39 MET CA . 18568 1 414 . 1 1 39 39 MET CB C 13 32.250 0.010 . 1 . . . A 39 MET CB . 18568 1 415 . 1 1 39 39 MET CG C 13 31.720 0.010 . 1 . . . A 39 MET CG . 18568 1 416 . 1 1 39 39 MET CE C 13 15.950 0.010 . 1 . . . A 39 MET CE . 18568 1 417 . 1 1 40 40 GLN H H 1 7.993 0.010 . 1 . . . A 40 GLN H . 18568 1 418 . 1 1 40 40 GLN HA H 1 4.345 0.010 . 1 . . . A 40 GLN HA . 18568 1 419 . 1 1 40 40 GLN HB2 H 1 2.208 0.010 . 2 . . . A 40 GLN HB2 . 18568 1 420 . 1 1 40 40 GLN HB3 H 1 2.050 0.010 . 2 . . . A 40 GLN HB3 . 18568 1 421 . 1 1 40 40 GLN HG2 H 1 2.406 0.010 . 1 . . . A 40 GLN HG2 . 18568 1 422 . 1 1 40 40 GLN HG3 H 1 2.406 0.010 . 1 . . . A 40 GLN HG3 . 18568 1 423 . 1 1 40 40 GLN CA C 13 55.191 0.010 . 1 . . . A 40 GLN CA . 18568 1 424 . 1 1 40 40 GLN CB C 13 29.120 0.010 . 1 . . . A 40 GLN CB . 18568 1 425 . 1 1 40 40 GLN CG C 13 33.311 0.010 . 1 . . . A 40 GLN CG . 18568 1 stop_ save_