data_16601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16601 _Entry.Title ; kkgf ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-11-09 _Entry.Accession_date 2009-11-09 _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 'structure of the HCV Core-E1 signal peptide' _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 . . . 16601 2 Francois Penin . . . 16601 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' . 16601 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . CNRS . 16601 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'signal peptide' . 16601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 16601 '1H chemical shifts' 164 16601 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 . . 2012-08-22 2009-11-09 update BMRB 'update entry citation' 16601 1 . . 2012-06-26 2009-11-09 original author 'original release' 16601 stop_ save_ ############### # Citations # ############### save_citation _Citation.Sf_category citations _Citation.Sf_framecode citation _Citation.Entry_ID 16601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22593157 _Citation.Full_citation . _Citation.Title 'Structural analysis of hepatitis C virus core-e1 signal Peptide and requirements for cleavage of the genotype 3a signal sequence by signal Peptide peptidase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full 'Journal of virology' _Citation.Journal_volume 86 _Citation.Journal_issue 15 _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 7818 _Citation.Page_last 7828 _Citation.Year 2012 _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 Verena Oehler . . . 16601 1 2 Ana Filipe . . . 16601 1 3 Roland Montserret . . . 16601 1 4 Daniel 'da Costa' . . . 16601 1 5 Gaie Brown . . . 16601 1 6 Francois Penin . . . 16601 1 7 John McLauchlan . . . 16601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16601 _Assembly.ID 1 _Assembly.Name 'HCV Core-E1 signal peptide' _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_Core-E1 1 $entity A . yes native no no . . . 16601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HCV_Core-E1 _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 ; KKGFPFSIFLLALLSCITVP VSAAQVK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment ; C-terminal membrane fragment of HCV core protein and signal peptide of HCV E1 enveloppe protein ; _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2881.567 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'KK N-terminus solubilization tag' _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 BMRB 17891 . kkgf . . . . . 100.00 27 100.00 100.00 4.53e-08 . . . . 16601 1 2 no PDB 2LIF . "Solution Structure Of Kkgf" . . . . . 100.00 27 100.00 100.00 4.53e-08 . . . . 16601 1 3 no DBJ BAB32872 . "polyprotein [Hepatitis C virus (isolate JFH-1)] [Hepatitis C virus JFH-1]" . . . . . 92.59 3033 100.00 100.00 4.37e-06 . . . . 16601 1 4 no DBJ BAF34893 . "HCV polyprotein [Hepatitis C virus full-length replicon pFGR-JFH1]" . . . . . 92.59 3033 100.00 100.00 4.37e-06 . . . . 16601 1 5 no DBJ BAF95986 . "polyprotein, partial [Hepatitis C virus subtype 2a]" . . . . . 81.48 146 100.00 100.00 1.27e-03 . . . . 16601 1 6 no GB ABN54499 . "polyprotein, partial [Hepatitis C virus]" . . . . . 92.59 158 100.00 100.00 2.14e-06 . . . . 16601 1 7 no GB ABN54513 . "polyprotein, partial [Hepatitis C virus]" . . . . . 92.59 157 100.00 100.00 2.76e-06 . . . . 16601 1 8 no GB ABN54545 . "polyprotein, partial [Hepatitis C virus]" . . . . . 81.48 149 100.00 100.00 1.38e-03 . . . . 16601 1 9 no GB ABN54546 . "polyprotein, partial [Hepatitis C virus]" . . . . . 81.48 149 100.00 100.00 1.17e-03 . . . . 16601 1 10 no GB ABN54549 . "polyprotein, partial [Hepatitis C virus]" . . . . . 81.48 149 100.00 100.00 1.38e-03 . . . . 16601 1 11 no SP Q99IB8 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 92.59 3033 100.00 100.00 4.37e-06 . . . . 16601 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'membrane signal peptide' 16601 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 . LYS . 16601 1 2 . LYS . 16601 1 3 . GLY . 16601 1 4 . PHE . 16601 1 5 . PRO . 16601 1 6 . PHE . 16601 1 7 . SER . 16601 1 8 . ILE . 16601 1 9 . PHE . 16601 1 10 . LEU . 16601 1 11 . LEU . 16601 1 12 . ALA . 16601 1 13 . LEU . 16601 1 14 . LEU . 16601 1 15 . SER . 16601 1 16 . CYS . 16601 1 17 . ILE . 16601 1 18 . THR . 16601 1 19 . VAL . 16601 1 20 . PRO . 16601 1 21 . VAL . 16601 1 22 . SER . 16601 1 23 . ALA . 16601 1 24 . ALA . 16601 1 25 . GLN . 16601 1 26 . VAL . 16601 1 27 . LYS . 16601 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 . LYS 1 1 16601 1 . LYS 2 2 16601 1 . GLY 3 3 16601 1 . PHE 4 4 16601 1 . PRO 5 5 16601 1 . PHE 6 6 16601 1 . SER 7 7 16601 1 . ILE 8 8 16601 1 . PHE 9 9 16601 1 . LEU 10 10 16601 1 . LEU 11 11 16601 1 . ALA 12 12 16601 1 . LEU 13 13 16601 1 . LEU 14 14 16601 1 . SER 15 15 16601 1 . CYS 16 16 16601 1 . ILE 17 17 16601 1 . THR 18 18 16601 1 . VAL 19 19 16601 1 . PRO 20 20 16601 1 . VAL 21 21 16601 1 . SER 22 22 16601 1 . ALA 23 23 16601 1 . ALA 24 24 16601 1 . GLN 25 25 16601 1 . VAL 26 26 16601 1 . LYS 27 27 16601 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 16601 _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 virus' . . virus . . 'Hepatitis C' JFH1 . . . . . . . . . . . . . . . . . . . . 16601 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 16601 _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 . . . . . . 16601 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16601 _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 kkgf 'natural abundance' . . 1 $entity . . 2 . . mM 0.1 . . . 16601 1 2 DSS 'natural abundance' . . . . . . 0.01 . . mM . . . . 16601 1 3 H2O 'natural abundance' . . . . . . 50 . . %v/v . . . . 16601 1 4 'trifluoroethanol d2OH' 'natural abundance' . . . . . . 50 . . %v/v . . . . 16601 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 16601 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'acidic pH' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm 16601 1 temperature 298 . K 16601 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16601 _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' . . 16601 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 16601 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 16601 _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 . . 16601 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16601 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16601 _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' . . 16601 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16601 3 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 16601 _Software.ID 4 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 16601 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structures superposition' 16601 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16601 _Software.ID 5 _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' . . 16601 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle calculations' 16601 5 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 16601 _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 16601 _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 . . . 16601 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 16601 _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 . . . . . . . . . . . . . . . . 16601 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16601 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16601 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16601 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 16601 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS in sample' 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 na indirect 0.251449530 . . . . . . . . . 16601 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16601 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 16601 _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' . . . 16601 1 2 '2D 1H-1H NOESY' . . . 16601 1 3 '2D 1H-1H TOCSY' . . . 16601 1 4 '2D DQF-COSY' . . . 16601 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 16601 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 LYS HA H 1 4.07 0.01 . 1 . . . . 1 LYS HA . 16601 1 2 . 1 1 1 1 LYS HB2 H 1 1.97 0.01 . 2 . . . . 1 LYS HB2 . 16601 1 3 . 1 1 1 1 LYS HB3 H 1 1.97 0.01 . 2 . . . . 1 LYS HB3 . 16601 1 4 . 1 1 1 1 LYS HD2 H 1 1.76 0.01 . 2 . . . . 1 LYS HD2 . 16601 1 5 . 1 1 1 1 LYS HD3 H 1 1.76 0.01 . 2 . . . . 1 LYS HD3 . 16601 1 6 . 1 1 1 1 LYS HE2 H 1 3.05 0.01 . 2 . . . . 1 LYS HE2 . 16601 1 7 . 1 1 1 1 LYS HE3 H 1 3.05 0.01 . 2 . . . . 1 LYS HE3 . 16601 1 8 . 1 1 1 1 LYS HG2 H 1 1.53 0.01 . 2 . . . . 1 LYS HG2 . 16601 1 9 . 1 1 1 1 LYS HG3 H 1 1.53 0.01 . 2 . . . . 1 LYS HG3 . 16601 1 10 . 1 1 1 1 LYS CA C 13 56.66 0.01 . 1 . . . . 1 LYS CA . 16601 1 11 . 1 1 1 1 LYS CB C 13 34.13 0.01 . 1 . . . . 1 LYS CB . 16601 1 12 . 1 1 1 1 LYS CD C 13 29.94 0.01 . 1 . . . . 1 LYS CD . 16601 1 13 . 1 1 1 1 LYS CE C 13 42.88 0.01 . 1 . . . . 1 LYS CE . 16601 1 14 . 1 1 1 1 LYS CG C 13 24.72 0.01 . 1 . . . . 1 LYS CG . 16601 1 15 . 1 1 2 2 LYS H H 1 8.62 0.01 . 1 . . . . 2 LYS H . 16601 1 16 . 1 1 2 2 LYS HA H 1 4.42 0.01 . 1 . . . . 2 LYS HA . 16601 1 17 . 1 1 2 2 LYS HB2 H 1 1.88 0.01 . 1 . . . . 2 LYS HB2 . 16601 1 18 . 1 1 2 2 LYS HB3 H 1 1.83 0.01 . 1 . . . . 2 LYS HB3 . 16601 1 19 . 1 1 2 2 LYS HD2 H 1 1.74 0.01 . 2 . . . . 2 LYS HD2 . 16601 1 20 . 1 1 2 2 LYS HD3 H 1 1.74 0.01 . 2 . . . . 2 LYS HD3 . 16601 1 21 . 1 1 2 2 LYS HE2 H 1 3.03 0.01 . 2 . . . . 2 LYS HE2 . 16601 1 22 . 1 1 2 2 LYS HE3 H 1 3.03 0.01 . 2 . . . . 2 LYS HE3 . 16601 1 23 . 1 1 2 2 LYS CA C 13 57.51 0.01 . 1 . . . . 2 LYS CA . 16601 1 24 . 1 1 2 2 LYS CB C 13 34.30 0.01 . 1 . . . . 2 LYS CB . 16601 1 25 . 1 1 2 2 LYS CD C 13 29.97 0.01 . 1 . . . . 2 LYS CD . 16601 1 26 . 1 1 2 2 LYS CE C 13 43.04 0.01 . 1 . . . . 2 LYS CE . 16601 1 27 . 1 1 3 3 GLY H H 1 8.21 0.01 . 1 . . . . 3 GLY H . 16601 1 28 . 1 1 3 3 GLY HA2 H 1 3.98 0.01 . 2 . . . . 3 GLY HA2 . 16601 1 29 . 1 1 3 3 GLY HA3 H 1 3.98 0.01 . 2 . . . . 3 GLY HA3 . 16601 1 30 . 1 1 3 3 GLY CA C 13 45.46 0.01 . 1 . . . . 3 GLY CA . 16601 1 31 . 1 1 4 4 PHE H H 1 7.97 0.01 . 1 . . . . 4 PHE H . 16601 1 32 . 1 1 4 4 PHE HA H 1 4.90 0.01 . 1 . . . . 4 PHE HA . 16601 1 33 . 1 1 4 4 PHE HB2 H 1 2.97 0.01 . 2 . . . . 4 PHE HB2 . 16601 1 34 . 1 1 4 4 PHE HB3 H 1 2.97 0.01 . 2 . . . . 4 PHE HB3 . 16601 1 35 . 1 1 4 4 PHE CA C 13 56.54 0.01 . 1 . . . . 4 PHE CA . 16601 1 36 . 1 1 4 4 PHE CB C 13 40.69 0.01 . 1 . . . . 4 PHE CB . 16601 1 37 . 1 1 5 5 PRO HA H 1 4.53 0.01 . 1 . . . . 5 PRO HA . 16601 1 38 . 1 1 5 5 PRO HB2 H 1 2.13 0.01 . 1 . . . . 5 PRO HB2 . 16601 1 39 . 1 1 5 5 PRO HB3 H 1 1.94 0.01 . 1 . . . . 5 PRO HB3 . 16601 1 40 . 1 1 5 5 PRO HD2 H 1 3.73 0.01 . 1 . . . . 5 PRO HD2 . 16601 1 41 . 1 1 5 5 PRO HD3 H 1 3.19 0.01 . 1 . . . . 5 PRO HD3 . 16601 1 42 . 1 1 5 5 PRO HG2 H 1 1.94 0.01 . 1 . . . . 5 PRO HG2 . 16601 1 43 . 1 1 5 5 PRO HG3 H 1 1.80 0.01 . 1 . . . . 5 PRO HG3 . 16601 1 44 . 1 1 5 5 PRO CA C 13 64.24 0.01 . 1 . . . . 5 PRO CA . 16601 1 45 . 1 1 5 5 PRO CB C 13 31.54 0.01 . 1 . . . . 5 PRO CB . 16601 1 46 . 1 1 5 5 PRO CD C 13 51.18 0.01 . 1 . . . . 5 PRO CD . 16601 1 47 . 1 1 5 5 PRO CG C 13 27.77 0.01 . 1 . . . . 5 PRO CG . 16601 1 48 . 1 1 6 6 PHE H H 1 7.54 0.01 . 1 . . . . 6 PHE H . 16601 1 49 . 1 1 6 6 PHE HA H 1 4.52 0.01 . 1 . . . . 6 PHE HA . 16601 1 50 . 1 1 6 6 PHE HB2 H 1 3.17 0.01 . 2 . . . . 6 PHE HB2 . 16601 1 51 . 1 1 6 6 PHE HB3 H 1 3.17 0.01 . 2 . . . . 6 PHE HB3 . 16601 1 52 . 1 1 6 6 PHE CA C 13 60.33 0.01 . 1 . . . . 6 PHE CA . 16601 1 53 . 1 1 6 6 PHE CB C 13 40.35 0.01 . 1 . . . . 6 PHE CB . 16601 1 54 . 1 1 7 7 SER H H 1 7.77 0.01 . 1 . . . . 7 SER H . 16601 1 55 . 1 1 7 7 SER HA H 1 4.28 0.01 . 1 . . . . 7 SER HA . 16601 1 56 . 1 1 7 7 SER HB2 H 1 4.00 0.01 . 1 . . . . 7 SER HB2 . 16601 1 57 . 1 1 7 7 SER HB3 H 1 3.96 0.01 . 1 . . . . 7 SER HB3 . 16601 1 58 . 1 1 7 7 SER CA C 13 61.14 0.01 . 1 . . . . 7 SER CA . 16601 1 59 . 1 1 7 7 SER CB C 13 64.20 0.01 . 1 . . . . 7 SER CB . 16601 1 60 . 1 1 8 8 ILE H H 1 7.62 0.01 . 1 . . . . 8 ILE H . 16601 1 61 . 1 1 8 8 ILE HA H 1 3.97 0.01 . 1 . . . . 8 ILE HA . 16601 1 62 . 1 1 8 8 ILE HB H 1 1.87 0.01 . 1 . . . . 8 ILE HB . 16601 1 63 . 1 1 8 8 ILE HD11 H 1 0.86 0.01 . 1 . . . . 8 ILE MD . 16601 1 64 . 1 1 8 8 ILE HD12 H 1 0.86 0.01 . 1 . . . . 8 ILE MD . 16601 1 65 . 1 1 8 8 ILE HD13 H 1 0.86 0.01 . 1 . . . . 8 ILE MD . 16601 1 66 . 1 1 8 8 ILE HG12 H 1 1.48 0.01 . 1 . . . . 8 ILE HG12 . 16601 1 67 . 1 1 8 8 ILE HG13 H 1 1.26 0.01 . 1 . . . . 8 ILE HG13 . 16601 1 68 . 1 1 8 8 ILE HG21 H 1 0.84 0.01 . 1 . . . . 8 ILE MG . 16601 1 69 . 1 1 8 8 ILE HG22 H 1 0.84 0.01 . 1 . . . . 8 ILE MG . 16601 1 70 . 1 1 8 8 ILE HG23 H 1 0.84 0.01 . 1 . . . . 8 ILE MG . 16601 1 71 . 1 1 8 8 ILE CA C 13 64.29 0.01 . 1 . . . . 8 ILE CA . 16601 1 72 . 1 1 8 8 ILE CB C 13 38.55 0.01 . 1 . . . . 8 ILE CB . 16601 1 73 . 1 1 8 8 ILE CD1 C 13 12.71 0.01 . 1 . . . . 8 ILE CD1 . 16601 1 74 . 1 1 8 8 ILE CG1 C 13 28.87 0.01 . 1 . . . . 8 ILE CG1 . 16601 1 75 . 1 1 8 8 ILE CG2 C 13 17.45 0.01 . 1 . . . . 8 ILE CG2 . 16601 1 76 . 1 1 9 9 PHE H H 1 7.42 0.01 . 1 . . . . 9 PHE H . 16601 1 77 . 1 1 9 9 PHE HA H 1 4.32 0.01 . 1 . . . . 9 PHE HA . 16601 1 78 . 1 1 9 9 PHE HB2 H 1 3.18 0.01 . 1 . . . . 9 PHE HB2 . 16601 1 79 . 1 1 9 9 PHE HB3 H 1 3.12 0.01 . 1 . . . . 9 PHE HB3 . 16601 1 80 . 1 1 9 9 PHE CA C 13 61.42 0.01 . 1 . . . . 9 PHE CA . 16601 1 81 . 1 1 9 9 PHE CB C 13 39.63 0.01 . 1 . . . . 9 PHE CB . 16601 1 82 . 1 1 10 10 LEU H H 1 7.80 0.01 . 1 . . . . 10 LEU H . 16601 1 83 . 1 1 10 10 LEU HA H 1 4.06 0.01 . 1 . . . . 10 LEU HA . 16601 1 84 . 1 1 10 10 LEU HB2 H 1 1.70 0.01 . 2 . . . . 10 LEU HB2 . 16601 1 85 . 1 1 10 10 LEU HB3 H 1 1.70 0.01 . 2 . . . . 10 LEU HB3 . 16601 1 86 . 1 1 10 10 LEU CA C 13 58.69 0.01 . 1 . . . . 10 LEU CA . 16601 1 87 . 1 1 10 10 LEU CB C 13 42.69 0.01 . 1 . . . . 10 LEU CB . 16601 1 88 . 1 1 11 11 LEU H H 1 7.72 0.01 . 1 . . . . 11 LEU H . 16601 1 89 . 1 1 11 11 LEU HA H 1 4.08 0.01 . 1 . . . . 11 LEU HA . 16601 1 90 . 1 1 11 11 LEU HB2 H 1 1.84 0.01 . 1 . . . . 11 LEU HB2 . 16601 1 91 . 1 1 11 11 LEU HB3 H 1 1.69 0.01 . 1 . . . . 11 LEU HB3 . 16601 1 92 . 1 1 11 11 LEU CA C 13 59.32 0.01 . 1 . . . . 11 LEU CA . 16601 1 93 . 1 1 11 11 LEU CB C 13 42.31 0.01 . 1 . . . . 11 LEU CB . 16601 1 94 . 1 1 12 12 ALA HA H 1 4.05 0.01 . 1 . . . . 12 ALA HA . 16601 1 95 . 1 1 12 12 ALA HB1 H 1 1.51 0.01 . 1 . . . . 12 ALA MB . 16601 1 96 . 1 1 12 12 ALA HB2 H 1 1.51 0.01 . 1 . . . . 12 ALA MB . 16601 1 97 . 1 1 12 12 ALA HB3 H 1 1.51 0.01 . 1 . . . . 12 ALA MB . 16601 1 98 . 1 1 12 12 ALA CA C 13 56.29 0.01 . 1 . . . . 12 ALA CA . 16601 1 99 . 1 1 12 12 ALA CB C 13 18.13 0.01 . 1 . . . . 12 ALA CB . 16601 1 100 . 1 1 13 13 LEU H H 1 8.11 0.01 . 1 . . . . 13 LEU H . 16601 1 101 . 1 1 13 13 LEU HA H 1 4.08 0.01 . 1 . . . . 13 LEU HA . 16601 1 102 . 1 1 13 13 LEU HB2 H 1 1.78 0.01 . 1 . . . . 13 LEU HB2 . 16601 1 103 . 1 1 13 13 LEU HB3 H 1 1.63 0.01 . 1 . . . . 13 LEU HB3 . 16601 1 104 . 1 1 13 13 LEU CA C 13 58.94 0.01 . 1 . . . . 13 LEU CA . 16601 1 105 . 1 1 13 13 LEU CB C 13 42.75 0.01 . 1 . . . . 13 LEU CB . 16601 1 106 . 1 1 14 14 LEU H H 1 8.67 0.01 . 1 . . . . 14 LEU H . 16601 1 107 . 1 1 14 14 LEU HA H 1 4.13 0.01 . 1 . . . . 14 LEU HA . 16601 1 108 . 1 1 14 14 LEU HB2 H 1 1.93 0.01 . 1 . . . . 14 LEU HB2 . 16601 1 109 . 1 1 14 14 LEU HB3 H 1 1.55 0.01 . 1 . . . . 14 LEU HB3 . 16601 1 110 . 1 1 14 14 LEU HD11 H 1 0.89 0.01 . 1 . . . . 14 LEU MD1 . 16601 1 111 . 1 1 14 14 LEU HD12 H 1 0.89 0.01 . 1 . . . . 14 LEU MD1 . 16601 1 112 . 1 1 14 14 LEU HD13 H 1 0.89 0.01 . 1 . . . . 14 LEU MD1 . 16601 1 113 . 1 1 14 14 LEU HD21 H 1 0.89 0.01 . 1 . . . . 14 LEU MD2 . 16601 1 114 . 1 1 14 14 LEU HD22 H 1 0.89 0.01 . 1 . . . . 14 LEU MD2 . 16601 1 115 . 1 1 14 14 LEU HD23 H 1 0.89 0.01 . 1 . . . . 14 LEU MD2 . 16601 1 116 . 1 1 14 14 LEU CA C 13 58.66 0.01 . 1 . . . . 14 LEU CA . 16601 1 117 . 1 1 14 14 LEU CB C 13 42.47 0.01 . 1 . . . . 14 LEU CB . 16601 1 118 . 1 1 15 15 SER H H 1 8.27 0.01 . 1 . . . . 15 SER H . 16601 1 119 . 1 1 15 15 SER HA H 1 4.27 0.01 . 1 . . . . 15 SER HA . 16601 1 120 . 1 1 15 15 SER HB2 H 1 4.14 0.01 . 1 . . . . 15 SER HB2 . 16601 1 121 . 1 1 15 15 SER HB3 H 1 4.02 0.01 . 1 . . . . 15 SER HB3 . 16601 1 122 . 1 1 15 15 SER CA C 13 62.57 0.01 . 1 . . . . 15 SER CA . 16601 1 123 . 1 1 15 15 SER CB C 13 63.88 0.01 . 1 . . . . 15 SER CB . 16601 1 124 . 1 1 16 16 CYS H H 1 7.85 0.01 . 1 . . . . 16 CYS H . 16601 1 125 . 1 1 16 16 CYS HA H 1 4.45 0.01 . 1 . . . . 16 CYS HA . 16601 1 126 . 1 1 16 16 CYS HB2 H 1 3.23 0.01 . 1 . . . . 16 CYS HB2 . 16601 1 127 . 1 1 16 16 CYS HB3 H 1 2.99 0.01 . 1 . . . . 16 CYS HB3 . 16601 1 128 . 1 1 16 16 CYS CA C 13 62.66 0.01 . 1 . . . . 16 CYS CA . 16601 1 129 . 1 1 16 16 CYS CB C 13 28.05 0.01 . 1 . . . . 16 CYS CB . 16601 1 130 . 1 1 17 17 ILE H H 1 7.95 0.01 . 1 . . . . 17 ILE H . 16601 1 131 . 1 1 17 17 ILE HA H 1 4.21 0.01 . 1 . . . . 17 ILE HA . 16601 1 132 . 1 1 17 17 ILE HB H 1 2.08 0.01 . 1 . . . . 17 ILE HB . 16601 1 133 . 1 1 17 17 ILE HD11 H 1 0.90 0.01 . 1 . . . . 17 ILE MD . 16601 1 134 . 1 1 17 17 ILE HD12 H 1 0.90 0.01 . 1 . . . . 17 ILE MD . 16601 1 135 . 1 1 17 17 ILE HD13 H 1 0.90 0.01 . 1 . . . . 17 ILE MD . 16601 1 136 . 1 1 17 17 ILE HG12 H 1 1.64 0.01 . 1 . . . . 17 ILE HG12 . 16601 1 137 . 1 1 17 17 ILE HG13 H 1 1.37 0.01 . 1 . . . . 17 ILE HG13 . 16601 1 138 . 1 1 17 17 ILE HG21 H 1 1.00 0.01 . 1 . . . . 17 ILE MG . 16601 1 139 . 1 1 17 17 ILE HG22 H 1 1.00 0.01 . 1 . . . . 17 ILE MG . 16601 1 140 . 1 1 17 17 ILE HG23 H 1 1.00 0.01 . 1 . . . . 17 ILE MG . 16601 1 141 . 1 1 17 17 ILE CA C 13 64.13 0.01 . 1 . . . . 17 ILE CA . 16601 1 142 . 1 1 17 17 ILE CB C 13 39.66 0.01 . 1 . . . . 17 ILE CB . 16601 1 143 . 1 1 17 17 ILE CD1 C 13 13.54 0.01 . 1 . . . . 17 ILE CD1 . 16601 1 144 . 1 1 17 17 ILE CG1 C 13 28.39 0.01 . 1 . . . . 17 ILE CG1 . 16601 1 145 . 1 1 17 17 ILE CG2 C 13 17.74 0.01 . 1 . . . . 17 ILE CG2 . 16601 1 146 . 1 1 18 18 THR H H 1 7.78 0.01 . 1 . . . . 18 THR H . 16601 1 147 . 1 1 18 18 THR HA H 1 4.29 0.01 . 1 . . . . 18 THR HA . 16601 1 148 . 1 1 18 18 THR HB H 1 4.34 0.01 . 1 . . . . 18 THR HB . 16601 1 149 . 1 1 18 18 THR HG21 H 1 1.30 0.01 . 1 . . . . 18 THR MG . 16601 1 150 . 1 1 18 18 THR HG22 H 1 1.30 0.01 . 1 . . . . 18 THR MG . 16601 1 151 . 1 1 18 18 THR HG23 H 1 1.30 0.01 . 1 . . . . 18 THR MG . 16601 1 152 . 1 1 18 18 THR CA C 13 64.16 0.01 . 1 . . . . 18 THR CA . 16601 1 153 . 1 1 18 18 THR CB C 13 70.83 0.01 . 1 . . . . 18 THR CB . 16601 1 154 . 1 1 18 18 THR CG2 C 13 21.99 0.01 . 1 . . . . 18 THR CG2 . 16601 1 155 . 1 1 19 19 VAL HA H 1 4.25 0.01 . 1 . . . . 19 VAL HA . 16601 1 156 . 1 1 19 19 VAL HB H 1 2.29 0.01 . 1 . . . . 19 VAL HB . 16601 1 157 . 1 1 19 19 VAL HG11 H 1 1.10 0.01 . 1 . . . . 19 VAL MG1 . 16601 1 158 . 1 1 19 19 VAL HG12 H 1 1.10 0.01 . 1 . . . . 19 VAL MG1 . 16601 1 159 . 1 1 19 19 VAL HG13 H 1 1.10 0.01 . 1 . . . . 19 VAL MG1 . 16601 1 160 . 1 1 19 19 VAL HG21 H 1 1.01 0.01 . 1 . . . . 19 VAL MG2 . 16601 1 161 . 1 1 19 19 VAL HG22 H 1 1.01 0.01 . 1 . . . . 19 VAL MG2 . 16601 1 162 . 1 1 19 19 VAL HG23 H 1 1.01 0.01 . 1 . . . . 19 VAL MG2 . 16601 1 163 . 1 1 19 19 VAL CA C 13 64.85 0.01 . 1 . . . . 19 VAL CA . 16601 1 164 . 1 1 19 19 VAL CB C 13 32.14 0.01 . 1 . . . . 19 VAL CB . 16601 1 165 . 1 1 19 19 VAL CG1 C 13 22.41 0.01 . 1 . . . . 19 VAL CG1 . 16601 1 166 . 1 1 19 19 VAL CG2 C 13 21.48 0.01 . 1 . . . . 19 VAL CG2 . 16601 1 167 . 1 1 20 20 PRO HA H 1 4.46 0.01 . 1 . . . . 20 PRO HA . 16601 1 168 . 1 1 20 20 PRO HB2 H 1 2.31 0.01 . 1 . . . . 20 PRO HB2 . 16601 1 169 . 1 1 20 20 PRO HB3 H 1 1.98 0.01 . 1 . . . . 20 PRO HB3 . 16601 1 170 . 1 1 20 20 PRO HD2 H 1 3.80 0.01 . 1 . . . . 20 PRO HD2 . 16601 1 171 . 1 1 20 20 PRO HD3 H 1 3.76 0.01 . 1 . . . . 20 PRO HD3 . 16601 1 172 . 1 1 20 20 PRO HG2 H 1 2.17 0.01 . 1 . . . . 20 PRO HG2 . 16601 1 173 . 1 1 20 20 PRO HG3 H 1 2.04 0.01 . 1 . . . . 20 PRO HG3 . 16601 1 174 . 1 1 20 20 PRO CA C 13 65.58 0.01 . 1 . . . . 20 PRO CA . 16601 1 175 . 1 1 20 20 PRO CB C 13 31.97 0.01 . 1 . . . . 20 PRO CB . 16601 1 176 . 1 1 20 20 PRO CD C 13 51.22 0.01 . 1 . . . . 20 PRO CD . 16601 1 177 . 1 1 20 20 PRO CG C 13 28.40 0.01 . 1 . . . . 20 PRO CG . 16601 1 178 . 1 1 21 21 VAL H H 1 7.56 0.01 . 1 . . . . 21 VAL H . 16601 1 179 . 1 1 21 21 VAL HA H 1 4.01 0.01 . 1 . . . . 21 VAL HA . 16601 1 180 . 1 1 21 21 VAL HB H 1 2.18 0.01 . 1 . . . . 21 VAL HB . 16601 1 181 . 1 1 21 21 VAL HG11 H 1 1.05 0.01 . 1 . . . . 21 VAL MG1 . 16601 1 182 . 1 1 21 21 VAL HG12 H 1 1.05 0.01 . 1 . . . . 21 VAL MG1 . 16601 1 183 . 1 1 21 21 VAL HG13 H 1 1.05 0.01 . 1 . . . . 21 VAL MG1 . 16601 1 184 . 1 1 21 21 VAL HG21 H 1 1.00 0.01 . 1 . . . . 21 VAL MG2 . 16601 1 185 . 1 1 21 21 VAL HG22 H 1 1.00 0.01 . 1 . . . . 21 VAL MG2 . 16601 1 186 . 1 1 21 21 VAL HG23 H 1 1.00 0.01 . 1 . . . . 21 VAL MG2 . 16601 1 187 . 1 1 21 21 VAL CA C 13 65.13 0.01 . 1 . . . . 21 VAL CA . 16601 1 188 . 1 1 21 21 VAL CB C 13 33.19 0.01 . 1 . . . . 21 VAL CB . 16601 1 189 . 1 1 22 22 SER H H 1 8.10 0.01 . 1 . . . . 22 SER H . 16601 1 190 . 1 1 22 22 SER HA H 1 4.40 0.01 . 1 . . . . 22 SER HA . 16601 1 191 . 1 1 22 22 SER HB2 H 1 4.07 0.01 . 1 . . . . 22 SER HB2 . 16601 1 192 . 1 1 22 22 SER HB3 H 1 3.95 0.01 . 1 . . . . 22 SER HB3 . 16601 1 193 . 1 1 22 22 SER CA C 13 60.85 0.01 . 1 . . . . 22 SER CA . 16601 1 194 . 1 1 22 22 SER CB C 13 64.44 0.01 . 1 . . . . 22 SER CB . 16601 1 195 . 1 1 23 23 ALA HA H 1 4.22 0.01 . 1 . . . . 23 ALA HA . 16601 1 196 . 1 1 23 23 ALA HB1 H 1 1.49 0.01 . 1 . . . . 23 ALA MB . 16601 1 197 . 1 1 23 23 ALA HB2 H 1 1.49 0.01 . 1 . . . . 23 ALA MB . 16601 1 198 . 1 1 23 23 ALA HB3 H 1 1.49 0.01 . 1 . . . . 23 ALA MB . 16601 1 199 . 1 1 23 23 ALA CA C 13 55.14 0.01 . 1 . . . . 23 ALA CA . 16601 1 200 . 1 1 23 23 ALA CB C 13 18.99 0.01 . 1 . . . . 23 ALA CB . 16601 1 201 . 1 1 24 24 ALA H H 1 7.85 0.01 . 1 . . . . 24 ALA H . 16601 1 202 . 1 1 24 24 ALA HA H 1 4.18 0.01 . 1 . . . . 24 ALA HA . 16601 1 203 . 1 1 24 24 ALA HB1 H 1 1.52 0.01 . 1 . . . . 24 ALA MB . 16601 1 204 . 1 1 24 24 ALA HB2 H 1 1.52 0.01 . 1 . . . . 24 ALA MB . 16601 1 205 . 1 1 24 24 ALA HB3 H 1 1.52 0.01 . 1 . . . . 24 ALA MB . 16601 1 206 . 1 1 24 24 ALA CA C 13 55.29 0.01 . 1 . . . . 24 ALA CA . 16601 1 207 . 1 1 24 24 ALA CB C 13 18.63 0.01 . 1 . . . . 24 ALA CB . 16601 1 208 . 1 1 25 25 GLN H H 1 7.87 0.01 . 1 . . . . 25 GLN H . 16601 1 209 . 1 1 25 25 GLN HA H 1 4.25 0.01 . 1 . . . . 25 GLN HA . 16601 1 210 . 1 1 25 25 GLN HB2 H 1 2.22 0.01 . 2 . . . . 25 GLN HB2 . 16601 1 211 . 1 1 25 25 GLN HB3 H 1 2.22 0.01 . 2 . . . . 25 GLN HB3 . 16601 1 212 . 1 1 25 25 GLN HG2 H 1 2.49 0.01 . 2 . . . . 25 GLN HG2 . 16601 1 213 . 1 1 25 25 GLN HG3 H 1 2.49 0.01 . 2 . . . . 25 GLN HG3 . 16601 1 214 . 1 1 25 25 GLN CA C 13 57.90 0.01 . 1 . . . . 25 GLN CA . 16601 1 215 . 1 1 25 25 GLN CB C 13 30.04 0.01 . 1 . . . . 25 GLN CB . 16601 1 216 . 1 1 25 25 GLN CG C 13 34.83 0.01 . 1 . . . . 25 GLN CG . 16601 1 217 . 1 1 26 26 VAL H H 1 7.71 0.01 . 1 . . . . 26 VAL H . 16601 1 218 . 1 1 26 26 VAL HA H 1 4.03 0.01 . 1 . . . . 26 VAL HA . 16601 1 219 . 1 1 26 26 VAL HB H 1 2.20 0.01 . 1 . . . . 26 VAL HB . 16601 1 220 . 1 1 26 26 VAL HG11 H 1 1.05 0.01 . 1 . . . . 26 VAL MG1 . 16601 1 221 . 1 1 26 26 VAL HG12 H 1 1.05 0.01 . 1 . . . . 26 VAL MG1 . 16601 1 222 . 1 1 26 26 VAL HG13 H 1 1.05 0.01 . 1 . . . . 26 VAL MG1 . 16601 1 223 . 1 1 26 26 VAL CA C 13 64.59 0.01 . 1 . . . . 26 VAL CA . 16601 1 224 . 1 1 26 26 VAL CB C 13 33.18 0.01 . 1 . . . . 26 VAL CB . 16601 1 225 . 1 1 27 27 LYS H H 1 7.96 0.01 . 1 . . . . 27 LYS H . 16601 1 226 . 1 1 27 27 LYS HA H 1 4.32 0.01 . 1 . . . . 27 LYS HA . 16601 1 227 . 1 1 27 27 LYS HB2 H 1 1.93 0.01 . 1 . . . . 27 LYS HB2 . 16601 1 228 . 1 1 27 27 LYS HB3 H 1 1.86 0.01 . 1 . . . . 27 LYS HB3 . 16601 1 229 . 1 1 27 27 LYS HD2 H 1 1.74 0.01 . 2 . . . . 27 LYS HD2 . 16601 1 230 . 1 1 27 27 LYS HD3 H 1 1.74 0.01 . 2 . . . . 27 LYS HD3 . 16601 1 231 . 1 1 27 27 LYS HE2 H 1 3.04 0.01 . 2 . . . . 27 LYS HE2 . 16601 1 232 . 1 1 27 27 LYS HE3 H 1 3.04 0.01 . 2 . . . . 27 LYS HE3 . 16601 1 233 . 1 1 27 27 LYS HG2 H 1 1.56 0.01 . 1 . . . . 27 LYS HG2 . 16601 1 234 . 1 1 27 27 LYS HG3 H 1 1.49 0.01 . 1 . . . . 27 LYS HG3 . 16601 1 235 . 1 1 27 27 LYS CA C 13 57.12 0.01 . 1 . . . . 27 LYS CA . 16601 1 236 . 1 1 27 27 LYS CB C 13 33.81 0.01 . 1 . . . . 27 LYS CB . 16601 1 237 . 1 1 27 27 LYS CD C 13 29.73 0.01 . 1 . . . . 27 LYS CD . 16601 1 238 . 1 1 27 27 LYS CE C 13 42.86 0.01 . 1 . . . . 27 LYS CE . 16601 1 239 . 1 1 27 27 LYS CG C 13 25.53 0.01 . 1 . . . . 27 LYS CG . 16601 1 stop_ save_