data_4669 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4669 _Entry.Title ; Structural Analysis of the Immunodominant Antigenic Region of the Hepatitis C Virus Capsid Protein by NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-02-25 _Entry.Accession_date 2000-02-25 _Entry.Last_release_date 2002-04-01 _Entry.Original_release_date 2002-04-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Ladaviere . . . 4669 2 G. Deleage . . . 4669 3 R. Montserret . . . 4669 4 P. Dalbon . . . 4669 5 M. Jolivet . . . 4669 6 F. Penin . . . 4669 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4669 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 317 4669 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-01 2000-02-25 original author . 4669 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4669 _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 ; Structural Analysis of the Immunodominant Antigenic Region of the Hepatitis C Virus Capsid Protein by NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _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 L. Ladaviere . . . 4669 1 2 G. Deleage . . . 4669 1 3 R. Montserret . . . 4669 1 4 P. Dalbon . . . 4669 1 5 M. Jolivet . . . 4669 1 6 F. Penin . . . 4669 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HELIX-LOOP-HELIX 4669 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HCV_cap(2_45) _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HCV_cap(2_45) _Assembly.Entry_ID 4669 _Assembly.ID 1 _Assembly.Name 'HEPATITIS C CAPSID PROTEIN' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4669 1 stop_ 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 cap(2,45)' 1 $HCV_cap(2-45) . . . native . . . . . 4669 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'HEPATITIS C CAPSID PROTEIN' system 4669 1 'HCV cap(2,45)' abbreviation 4669 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HCV_cap(2-45) _Entity.Sf_category entity _Entity.Sf_framecode HCV_cap(2-45) _Entity.Entry_ID 4669 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HEPATITIS C VIRUS CAPSID PROTEIN' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STNPKPQRKTKRNTNRRPQD VKFPGGGQIVGGVYLLPRRG PRLG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 44 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4900 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 15767 . HCV_core_protein . . . . . 100.00 88 100.00 100.00 1.01e-20 . . . . 4669 1 2 no BMRB 15768 . HCV_core_protein . . . . . 100.00 88 100.00 100.00 1.01e-20 . . . . 4669 1 3 no PDB 1CWX . "Solution Structure Of The Hepatitis C Virus N-Terminal Capsid Protein 2-45 [c-Hcv(2-45)]" . . . . . 100.00 44 100.00 100.00 1.81e-20 . . . . 4669 1 4 no PDB 1XCQ . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (D55a,L57h,Y64w) In Space Group P21" . . . . . 100.00 44 100.00 100.00 1.81e-20 . . . . 4669 1 5 no PDB 1XCT . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (D55a, L57h, Y64w) In Space Group P21212" . . . . . 100.00 44 100.00 100.00 1.81e-20 . . . . 4669 1 6 no PDB 1XF5 . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (H74c, Y64w)in Space Group P21212" . . . . . 100.00 44 100.00 100.00 1.81e-20 . . . . 4669 1 7 no DBJ BAA00452 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 441 100.00 100.00 4.54e-20 . . . . 4669 1 8 no DBJ BAA00705 . "structural protein, partial [Hepatitis C virus]" . . . . . 100.00 513 97.73 97.73 1.93e-18 . . . . 4669 1 9 no DBJ BAA00706 . "structural protein, partial [Hepatitis C virus]" . . . . . 100.00 513 100.00 100.00 1.05e-19 . . . . 4669 1 10 no DBJ BAA00792 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3033 100.00 100.00 7.46e-21 . . . . 4669 1 11 no DBJ BAA00968 . "structural protein, partial [Hepatitis C virus]" . . . . . 100.00 513 100.00 100.00 8.13e-20 . . . . 4669 1 12 no EMBL CAA03854 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3010 100.00 100.00 4.70e-21 . . . . 4669 1 13 no EMBL CAA43788 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 783 100.00 100.00 6.36e-21 . . . . 4669 1 14 no EMBL CAA43790 . "JK2, partial [Hepatitis C virus]" . . . . . 100.00 783 100.00 100.00 8.52e-21 . . . . 4669 1 15 no EMBL CAA43791 . "JK4, partial [Hepatitis C virus]" . . . . . 100.00 783 100.00 100.00 8.61e-21 . . . . 4669 1 16 no EMBL CAA43792 . "JK5, partial [Hepatitis C virus]" . . . . . 100.00 782 97.73 97.73 3.63e-19 . . . . 4669 1 17 no GB AAA16300 . "core envelope protein, partial [Hepatitis C virus]" . . . . . 100.00 430 100.00 100.00 3.43e-20 . . . . 4669 1 18 no GB AAA16311 . "core protein, partial [Hepatitis C virus]" . . . . . 100.00 83 100.00 100.00 1.61e-20 . . . . 4669 1 19 no GB AAA20153 . "structural region, partial [Hepatitis C virus]" . . . . . 100.00 411 100.00 100.00 6.76e-20 . . . . 4669 1 20 no GB AAA20154 . "structural region, partial [Hepatitis C virus]" . . . . . 100.00 411 100.00 100.00 2.51e-20 . . . . 4669 1 21 no GB AAA21028 . "polyprotein, partial [Hepatitis C virus]" . . . . . 100.00 191 100.00 100.00 7.13e-20 . . . . 4669 1 22 no PIR JQ1926 . "polyprotein - hepatitis C virus (isolate HCV-476) [Hepatitis C virus]" . . . . . 100.00 523 97.73 97.73 9.87e-19 . . . . 4669 1 23 no PRF 2012309A . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3014 97.73 100.00 2.00e-20 . . . . 4669 1 24 no PRF 2116349AA . "core protein [Hepatitis C virus]" . . . . . 100.00 114 97.73 97.73 2.56e-19 . . . . 4669 1 25 no PRF 2116349AB . "core protein [Hepatitis C virus]" . . . . . 100.00 117 97.73 97.73 1.99e-19 . . . . 4669 1 26 no PRF 2116349AC . "core protein [Hepatitis C virus]" . . . . . 100.00 115 97.73 97.73 2.12e-19 . . . . 4669 1 27 no PRF 2116349AD . "core protein [Hepatitis C virus]" . . . . . 100.00 114 97.73 97.73 2.00e-19 . . . . 4669 1 28 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 100.00 3011 100.00 100.00 5.22e-21 . . . . 4669 1 29 no REF NP_751919 . "core protein [Hepatitis C virus]" . . . . . 100.00 191 100.00 100.00 7.28e-20 . . . . 4669 1 30 no REF YP_001469630 . "polyprotein [Hepatitis C virus genotype 2]" . . . . . 100.00 3033 100.00 100.00 8.05e-21 . . . . 4669 1 31 no REF YP_001469632 . "HCV polyprotein [Hepatitis C virus genotype 4]" . . . . . 100.00 3008 97.73 97.73 2.10e-20 . . . . 4669 1 32 no REF YP_001469633 . "polyprotein [Hepatitis C virus genotype 5]" . . . . . 100.00 3014 97.73 100.00 3.00e-20 . . . . 4669 1 33 no SP O39928 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3014 97.73 100.00 3.00e-20 . . . . 4669 1 34 no SP O39929 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3008 97.73 97.73 2.10e-20 . . . . 4669 1 35 no SP O91936 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3014 100.00 100.00 1.05e-20 . . . . 4669 1 36 no SP O92972 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 100.00 3010 100.00 100.00 4.70e-21 . . . . 4669 1 37 no SP P26660 . "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 7.46e-21 . . . . 4669 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HEPATITIS C VIRUS CAPSID PROTEIN' common 4669 1 'HCV cap(2,45)' abbreviation 4669 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 4669 1 2 . THR . 4669 1 3 . ASN . 4669 1 4 . PRO . 4669 1 5 . LYS . 4669 1 6 . PRO . 4669 1 7 . GLN . 4669 1 8 . ARG . 4669 1 9 . LYS . 4669 1 10 . THR . 4669 1 11 . LYS . 4669 1 12 . ARG . 4669 1 13 . ASN . 4669 1 14 . THR . 4669 1 15 . ASN . 4669 1 16 . ARG . 4669 1 17 . ARG . 4669 1 18 . PRO . 4669 1 19 . GLN . 4669 1 20 . ASP . 4669 1 21 . VAL . 4669 1 22 . LYS . 4669 1 23 . PHE . 4669 1 24 . PRO . 4669 1 25 . GLY . 4669 1 26 . GLY . 4669 1 27 . GLY . 4669 1 28 . GLN . 4669 1 29 . ILE . 4669 1 30 . VAL . 4669 1 31 . GLY . 4669 1 32 . GLY . 4669 1 33 . VAL . 4669 1 34 . TYR . 4669 1 35 . LEU . 4669 1 36 . LEU . 4669 1 37 . PRO . 4669 1 38 . ARG . 4669 1 39 . ARG . 4669 1 40 . GLY . 4669 1 41 . PRO . 4669 1 42 . ARG . 4669 1 43 . LEU . 4669 1 44 . GLY . 4669 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 4669 1 . THR 2 2 4669 1 . ASN 3 3 4669 1 . PRO 4 4 4669 1 . LYS 5 5 4669 1 . PRO 6 6 4669 1 . GLN 7 7 4669 1 . ARG 8 8 4669 1 . LYS 9 9 4669 1 . THR 10 10 4669 1 . LYS 11 11 4669 1 . ARG 12 12 4669 1 . ASN 13 13 4669 1 . THR 14 14 4669 1 . ASN 15 15 4669 1 . ARG 16 16 4669 1 . ARG 17 17 4669 1 . PRO 18 18 4669 1 . GLN 19 19 4669 1 . ASP 20 20 4669 1 . VAL 21 21 4669 1 . LYS 22 22 4669 1 . PHE 23 23 4669 1 . PRO 24 24 4669 1 . GLY 25 25 4669 1 . GLY 26 26 4669 1 . GLY 27 27 4669 1 . GLN 28 28 4669 1 . ILE 29 29 4669 1 . VAL 30 30 4669 1 . GLY 31 31 4669 1 . GLY 32 32 4669 1 . VAL 33 33 4669 1 . TYR 34 34 4669 1 . LEU 35 35 4669 1 . LEU 36 36 4669 1 . PRO 37 37 4669 1 . ARG 38 38 4669 1 . ARG 39 39 4669 1 . GLY 40 40 4669 1 . PRO 41 41 4669 1 . ARG 42 42 4669 1 . LEU 43 43 4669 1 . GLY 44 44 4669 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 4669 _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 $HCV_cap(2-45) . 11103 virus . 'hepatitis C virus hepatitis C virus' 'hepatitis C virus' . . viruses . 'hepatitis C virus' 'hepatitis C virus' . . . . . . . . . . . . . . . . . . . . . 4669 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 4669 _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 $HCV_cap(2-45) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4669 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4669 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'HEPATITIS C VIRUS CAPSID PROTEIN' . . . 1 $HCV_cap(2-45) . . . . . mM . . . . 4669 1 2 Trifluoroethanol [U-2H] . . . . . . 40 . . % . . . . 4669 1 3 'Sodium phosphate' . . . . . . . 0.01 . . M . . . . 4669 1 4 NaCl . . . . . . . 0.1 . . M . . . . 4669 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4669 _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 5.9 0.2 pH 4669 1 temperature 293 0.1 K 4669 1 'ionic strength' 0.1 . M 4669 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 4669 _Software.ID 1 _Software.Name VNMR _Software.Version 5.1 _Software.Details VARIAN loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'DATA COLLECTION' 4669 1 'DATA ANALYSIS' 4669 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4669 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4669 2 'STRUCTURE SOLUTION' 4669 2 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 4669 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4669 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 4669 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 4669 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4669 1 2 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4669 1 3 '2D ROESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4669 1 4 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4669 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4669 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 4669 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_HCV40TFE.ASC _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode HCV40TFE.ASC _Assigned_chem_shift_list.Entry_ID 4669 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 $sample_1 . 4669 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.23 0.01 . 1 . . . . . . . . 4669 1 2 . 1 1 1 1 SER HB2 H 1 4.08 0.01 . 1 . . . . . . . . 4669 1 3 . 1 1 1 1 SER HB3 H 1 4.08 0.01 . 1 . . . . . . . . 4669 1 4 . 1 1 2 2 THR HA H 1 4.26 0.01 . 1 . . . . . . . . 4669 1 5 . 1 1 2 2 THR HB H 1 4.22 0.01 . 1 . . . . . . . . 4669 1 6 . 1 1 2 2 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 7 . 1 1 2 2 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 8 . 1 1 2 2 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 9 . 1 1 3 3 ASN H H 1 8.43 0.01 . 1 . . . . . . . . 4669 1 10 . 1 1 3 3 ASN HA H 1 5.09 0.01 . 1 . . . . . . . . 4669 1 11 . 1 1 3 3 ASN HB2 H 1 2.90 0.01 . 1 . . . . . . . . 4669 1 12 . 1 1 3 3 ASN HB3 H 1 2.77 0.01 . 1 . . . . . . . . 4669 1 13 . 1 1 3 3 ASN HD21 H 1 7.61 0.01 . 1 . . . . . . . . 4669 1 14 . 1 1 3 3 ASN HD22 H 1 6.88 0.01 . 1 . . . . . . . . 4669 1 15 . 1 1 4 4 PRO HA H 1 4.50 0.01 . 1 . . . . . . . . 4669 1 16 . 1 1 4 4 PRO HB2 H 1 2.32 0.01 . 1 . . . . . . . . 4669 1 17 . 1 1 4 4 PRO HB3 H 1 1.99 0.01 . 1 . . . . . . . . 4669 1 18 . 1 1 4 4 PRO HG2 H 1 2.08 0.01 . 1 . . . . . . . . 4669 1 19 . 1 1 4 4 PRO HG3 H 1 2.08 0.01 . 1 . . . . . . . . 4669 1 20 . 1 1 4 4 PRO HD2 H 1 3.89 0.01 . 1 . . . . . . . . 4669 1 21 . 1 1 4 4 PRO HD3 H 1 3.79 0.01 . 1 . . . . . . . . 4669 1 22 . 1 1 5 5 LYS H H 1 8.16 0.01 . 1 . . . . . . . . 4669 1 23 . 1 1 5 5 LYS HA H 1 4.67 0.01 . 1 . . . . . . . . 4669 1 24 . 1 1 5 5 LYS HB2 H 1 1.90 0.01 . 1 . . . . . . . . 4669 1 25 . 1 1 5 5 LYS HB3 H 1 1.80 0.01 . 1 . . . . . . . . 4669 1 26 . 1 1 5 5 LYS HG2 H 1 1.58 0.01 . 1 . . . . . . . . 4669 1 27 . 1 1 5 5 LYS HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4669 1 28 . 1 1 5 5 LYS HD2 H 1 1.80 0.01 . 1 . . . . . . . . 4669 1 29 . 1 1 5 5 LYS HD3 H 1 1.80 0.01 . 1 . . . . . . . . 4669 1 30 . 1 1 5 5 LYS HE2 H 1 3.09 0.01 . 1 . . . . . . . . 4669 1 31 . 1 1 5 5 LYS HE3 H 1 3.09 0.01 . 1 . . . . . . . . 4669 1 32 . 1 1 6 6 PRO HA H 1 4.45 0.01 . 1 . . . . . . . . 4669 1 33 . 1 1 6 6 PRO HB2 H 1 2.34 0.01 . 1 . . . . . . . . 4669 1 34 . 1 1 6 6 PRO HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4669 1 35 . 1 1 6 6 PRO HG2 H 1 2.09 0.01 . 1 . . . . . . . . 4669 1 36 . 1 1 6 6 PRO HG3 H 1 2.09 0.01 . 1 . . . . . . . . 4669 1 37 . 1 1 6 6 PRO HD2 H 1 3.80 0.01 . 1 . . . . . . . . 4669 1 38 . 1 1 6 6 PRO HD3 H 1 3.70 0.01 . 1 . . . . . . . . 4669 1 39 . 1 1 7 7 GLN H H 1 8.38 0.01 . 1 . . . . . . . . 4669 1 40 . 1 1 7 7 GLN HA H 1 4.42 0.01 . 1 . . . . . . . . 4669 1 41 . 1 1 7 7 GLN HB2 H 1 2.17 0.01 . 1 . . . . . . . . 4669 1 42 . 1 1 7 7 GLN HB3 H 1 2.05 0.01 . 1 . . . . . . . . 4669 1 43 . 1 1 7 7 GLN HG2 H 1 2.47 0.01 . 1 . . . . . . . . 4669 1 44 . 1 1 7 7 GLN HG3 H 1 2.47 0.01 . 1 . . . . . . . . 4669 1 45 . 1 1 7 7 GLN HE21 H 1 7.57 0.01 . 1 . . . . . . . . 4669 1 46 . 1 1 7 7 GLN HE22 H 1 6.81 0.01 . 1 . . . . . . . . 4669 1 47 . 1 1 8 8 ARG H H 1 8.31 0.01 . 1 . . . . . . . . 4669 1 48 . 1 1 8 8 ARG HA H 1 4.51 0.01 . 1 . . . . . . . . 4669 1 49 . 1 1 8 8 ARG HB2 H 1 1.93 0.01 . 1 . . . . . . . . 4669 1 50 . 1 1 8 8 ARG HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4669 1 51 . 1 1 8 8 ARG HG2 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 52 . 1 1 8 8 ARG HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 53 . 1 1 8 8 ARG HD2 H 1 3.28 0.01 . 1 . . . . . . . . 4669 1 54 . 1 1 8 8 ARG HD3 H 1 3.28 0.01 . 1 . . . . . . . . 4669 1 55 . 1 1 9 9 LYS H H 1 8.36 0.01 . 1 . . . . . . . . 4669 1 56 . 1 1 9 9 LYS HA H 1 4.45 0.01 . 1 . . . . . . . . 4669 1 57 . 1 1 9 9 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4669 1 58 . 1 1 9 9 LYS HB3 H 1 1.78 0.01 . 1 . . . . . . . . 4669 1 59 . 1 1 9 9 LYS HG2 H 1 1.56 0.01 . 1 . . . . . . . . 4669 1 60 . 1 1 9 9 LYS HG3 H 1 1.52 0.01 . 1 . . . . . . . . 4669 1 61 . 1 1 9 9 LYS HD2 H 1 1.87 0.01 . 1 . . . . . . . . 4669 1 62 . 1 1 9 9 LYS HD3 H 1 1.87 0.01 . 1 . . . . . . . . 4669 1 63 . 1 1 9 9 LYS HE2 H 1 3.08 0.01 . 1 . . . . . . . . 4669 1 64 . 1 1 9 9 LYS HE3 H 1 3.08 0.01 . 1 . . . . . . . . 4669 1 65 . 1 1 10 10 THR H H 1 8.10 0.01 . 1 . . . . . . . . 4669 1 66 . 1 1 10 10 THR HA H 1 4.46 0.01 . 1 . . . . . . . . 4669 1 67 . 1 1 10 10 THR HB H 1 4.30 0.01 . 1 . . . . . . . . 4669 1 68 . 1 1 10 10 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 69 . 1 1 10 10 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 70 . 1 1 10 10 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 71 . 1 1 11 11 LYS H H 1 8.31 0.01 . 1 . . . . . . . . 4669 1 72 . 1 1 11 11 LYS HA H 1 4.41 0.01 . 1 . . . . . . . . 4669 1 73 . 1 1 11 11 LYS HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4669 1 74 . 1 1 11 11 LYS HB3 H 1 1.77 0.01 . 1 . . . . . . . . 4669 1 75 . 1 1 11 11 LYS HG2 H 1 1.53 0.01 . 1 . . . . . . . . 4669 1 76 . 1 1 11 11 LYS HG3 H 1 1.53 0.01 . 1 . . . . . . . . 4669 1 77 . 1 1 11 11 LYS HD2 H 1 1.86 0.01 . 1 . . . . . . . . 4669 1 78 . 1 1 11 11 LYS HD3 H 1 1.86 0.01 . 1 . . . . . . . . 4669 1 79 . 1 1 11 11 LYS HE2 H 1 3.09 0.01 . 1 . . . . . . . . 4669 1 80 . 1 1 11 11 LYS HE3 H 1 3.09 0.01 . 1 . . . . . . . . 4669 1 81 . 1 1 12 12 ARG H H 1 8.30 0.01 . 1 . . . . . . . . 4669 1 82 . 1 1 12 12 ARG HA H 1 4.39 0.01 . 1 . . . . . . . . 4669 1 83 . 1 1 12 12 ARG HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4669 1 84 . 1 1 12 12 ARG HB3 H 1 1.86 0.01 . 1 . . . . . . . . 4669 1 85 . 1 1 12 12 ARG HG2 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 86 . 1 1 12 12 ARG HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 87 . 1 1 12 12 ARG HD2 H 1 3.28 0.01 . 1 . . . . . . . . 4669 1 88 . 1 1 12 12 ARG HD3 H 1 3.28 0.01 . 1 . . . . . . . . 4669 1 89 . 1 1 12 12 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . 4669 1 90 . 1 1 13 13 ASN H H 1 8.45 0.01 . 1 . . . . . . . . 4669 1 91 . 1 1 13 13 ASN HA H 1 4.91 0.01 . 1 . . . . . . . . 4669 1 92 . 1 1 13 13 ASN HB2 H 1 2.92 0.01 . 1 . . . . . . . . 4669 1 93 . 1 1 13 13 ASN HB3 H 1 2.92 0.01 . 1 . . . . . . . . 4669 1 94 . 1 1 13 13 ASN HD21 H 1 7.58 0.01 . 1 . . . . . . . . 4669 1 95 . 1 1 13 13 ASN HD22 H 1 6.88 0.01 . 1 . . . . . . . . 4669 1 96 . 1 1 14 14 THR H H 1 8.05 0.01 . 1 . . . . . . . . 4669 1 97 . 1 1 14 14 THR HA H 1 4.43 0.01 . 1 . . . . . . . . 4669 1 98 . 1 1 14 14 THR HB H 1 4.34 0.01 . 1 . . . . . . . . 4669 1 99 . 1 1 14 14 THR HG21 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 100 . 1 1 14 14 THR HG22 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 101 . 1 1 14 14 THR HG23 H 1 1.28 0.01 . 1 . . . . . . . . 4669 1 102 . 1 1 15 15 ASN H H 1 8.22 0.01 . 1 . . . . . . . . 4669 1 103 . 1 1 15 15 ASN HA H 1 4.43 0.01 . 1 . . . . . . . . 4669 1 104 . 1 1 15 15 ASN HB2 H 1 3.26 0.01 . 1 . . . . . . . . 4669 1 105 . 1 1 15 15 ASN HB3 H 1 3.26 0.01 . 1 . . . . . . . . 4669 1 106 . 1 1 15 15 ASN HD21 H 1 7.58 0.01 . 1 . . . . . . . . 4669 1 107 . 1 1 15 15 ASN HD22 H 1 6.88 0.01 . 1 . . . . . . . . 4669 1 108 . 1 1 16 16 ARG H H 1 8.22 0.01 . 1 . . . . . . . . 4669 1 109 . 1 1 16 16 ARG HA H 1 4.43 0.01 . 1 . . . . . . . . 4669 1 110 . 1 1 16 16 ARG HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4669 1 111 . 1 1 16 16 ARG HB3 H 1 1.88 0.01 . 1 . . . . . . . . 4669 1 112 . 1 1 16 16 ARG HG2 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 113 . 1 1 16 16 ARG HG3 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 114 . 1 1 16 16 ARG HD2 H 1 3.26 0.01 . 1 . . . . . . . . 4669 1 115 . 1 1 16 16 ARG HD3 H 1 3.26 0.01 . 1 . . . . . . . . 4669 1 116 . 1 1 16 16 ARG HE H 1 7.29 0.01 . 1 . . . . . . . . 4669 1 117 . 1 1 17 17 ARG H H 1 8.48 0.01 . 1 . . . . . . . . 4669 1 118 . 1 1 17 17 ARG HA H 1 4.74 0.01 . 1 . . . . . . . . 4669 1 119 . 1 1 17 17 ARG HB2 H 1 1.99 0.01 . 1 . . . . . . . . 4669 1 120 . 1 1 17 17 ARG HB3 H 1 1.99 0.01 . 1 . . . . . . . . 4669 1 121 . 1 1 17 17 ARG HG2 H 1 1.78 0.01 . 1 . . . . . . . . 4669 1 122 . 1 1 17 17 ARG HG3 H 1 1.78 0.01 . 1 . . . . . . . . 4669 1 123 . 1 1 17 17 ARG HD2 H 1 3.30 0.01 . 1 . . . . . . . . 4669 1 124 . 1 1 17 17 ARG HD3 H 1 3.30 0.01 . 1 . . . . . . . . 4669 1 125 . 1 1 17 17 ARG HE H 1 7.49 0.01 . 1 . . . . . . . . 4669 1 126 . 1 1 18 18 PRO HA H 1 4.38 0.01 . 1 . . . . . . . . 4669 1 127 . 1 1 18 18 PRO HB2 H 1 2.37 0.01 . 1 . . . . . . . . 4669 1 128 . 1 1 18 18 PRO HB3 H 1 2.08 0.01 . 1 . . . . . . . . 4669 1 129 . 1 1 18 18 PRO HG2 H 1 2.17 0.01 . 1 . . . . . . . . 4669 1 130 . 1 1 18 18 PRO HG3 H 1 2.17 0.01 . 1 . . . . . . . . 4669 1 131 . 1 1 18 18 PRO HD2 H 1 3.86 0.01 . 1 . . . . . . . . 4669 1 132 . 1 1 18 18 PRO HD3 H 1 3.79 0.01 . 1 . . . . . . . . 4669 1 133 . 1 1 19 19 GLN H H 1 8.67 0.01 . 1 . . . . . . . . 4669 1 134 . 1 1 19 19 GLN HA H 1 4.28 0.01 . 1 . . . . . . . . 4669 1 135 . 1 1 19 19 GLN HB2 H 1 2.13 0.01 . 1 . . . . . . . . 4669 1 136 . 1 1 19 19 GLN HB3 H 1 2.10 0.01 . 1 . . . . . . . . 4669 1 137 . 1 1 19 19 GLN HG2 H 1 2.44 0.01 . 1 . . . . . . . . 4669 1 138 . 1 1 19 19 GLN HG3 H 1 2.44 0.01 . 1 . . . . . . . . 4669 1 139 . 1 1 19 19 GLN HE21 H 1 7.54 0.01 . 1 . . . . . . . . 4669 1 140 . 1 1 19 19 GLN HE22 H 1 6.73 0.01 . 1 . . . . . . . . 4669 1 141 . 1 1 20 20 ASP H H 1 8.16 0.01 . 1 . . . . . . . . 4669 1 142 . 1 1 20 20 ASP HA H 1 4.70 0.01 . 1 . . . . . . . . 4669 1 143 . 1 1 20 20 ASP HB2 H 1 2.84 0.01 . 1 . . . . . . . . 4669 1 144 . 1 1 20 20 ASP HB3 H 1 2.77 0.01 . 1 . . . . . . . . 4669 1 145 . 1 1 21 21 VAL H H 1 7.72 0.01 . 1 . . . . . . . . 4669 1 146 . 1 1 21 21 VAL HA H 1 4.06 0.01 . 1 . . . . . . . . 4669 1 147 . 1 1 21 21 VAL HB H 1 2.14 0.01 . 1 . . . . . . . . 4669 1 148 . 1 1 21 21 VAL HG11 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 149 . 1 1 21 21 VAL HG12 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 150 . 1 1 21 21 VAL HG13 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 151 . 1 1 21 21 VAL HG21 H 1 0.90 0.01 . 1 . . . . . . . . 4669 1 152 . 1 1 21 21 VAL HG22 H 1 0.90 0.01 . 1 . . . . . . . . 4669 1 153 . 1 1 21 21 VAL HG23 H 1 0.90 0.01 . 1 . . . . . . . . 4669 1 154 . 1 1 22 22 LYS H H 1 7.99 0.01 . 1 . . . . . . . . 4669 1 155 . 1 1 22 22 LYS HA H 1 4.38 0.01 . 1 . . . . . . . . 4669 1 156 . 1 1 22 22 LYS HB2 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 157 . 1 1 22 22 LYS HB3 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 158 . 1 1 22 22 LYS HG2 H 1 1.41 0.01 . 1 . . . . . . . . 4669 1 159 . 1 1 22 22 LYS HG3 H 1 1.37 0.01 . 1 . . . . . . . . 4669 1 160 . 1 1 22 22 LYS HD2 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 161 . 1 1 22 22 LYS HD3 H 1 1.73 0.01 . 1 . . . . . . . . 4669 1 162 . 1 1 22 22 LYS HE2 H 1 3.02 0.01 . 1 . . . . . . . . 4669 1 163 . 1 1 22 22 LYS HE3 H 1 3.02 0.01 . 1 . . . . . . . . 4669 1 164 . 1 1 23 23 PHE H H 1 8.04 0.01 . 1 . . . . . . . . 4669 1 165 . 1 1 23 23 PHE HA H 1 4.98 0.01 . 1 . . . . . . . . 4669 1 166 . 1 1 23 23 PHE HB2 H 1 3.16 0.01 . 1 . . . . . . . . 4669 1 167 . 1 1 23 23 PHE HB3 H 1 3.00 0.01 . 1 . . . . . . . . 4669 1 168 . 1 1 23 23 PHE HD1 H 1 7.34 0.01 . 1 . . . . . . . . 4669 1 169 . 1 1 23 23 PHE HD2 H 1 7.34 0.01 . 1 . . . . . . . . 4669 1 170 . 1 1 23 23 PHE HE1 H 1 7.30 0.01 . 1 . . . . . . . . 4669 1 171 . 1 1 23 23 PHE HE2 H 1 7.30 0.01 . 1 . . . . . . . . 4669 1 172 . 1 1 24 24 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 4669 1 173 . 1 1 24 24 PRO HB2 H 1 2.27 0.01 . 1 . . . . . . . . 4669 1 174 . 1 1 24 24 PRO HB3 H 1 2.01 0.01 . 1 . . . . . . . . 4669 1 175 . 1 1 24 24 PRO HG2 H 1 2.01 0.01 . 1 . . . . . . . . 4669 1 176 . 1 1 24 24 PRO HG3 H 1 2.01 0.01 . 1 . . . . . . . . 4669 1 177 . 1 1 24 24 PRO HD2 H 1 3.80 0.01 . 1 . . . . . . . . 4669 1 178 . 1 1 24 24 PRO HD3 H 1 3.50 0.01 . 1 . . . . . . . . 4669 1 179 . 1 1 25 25 GLY H H 1 8.00 0.01 . 1 . . . . . . . . 4669 1 180 . 1 1 25 25 GLY HA2 H 1 4.00 0.01 . 1 . . . . . . . . 4669 1 181 . 1 1 25 25 GLY HA3 H 1 4.00 0.01 . 1 . . . . . . . . 4669 1 182 . 1 1 26 26 GLY H H 1 8.28 0.01 . 1 . . . . . . . . 4669 1 183 . 1 1 26 26 GLY HA2 H 1 4.02 0.01 . 1 . . . . . . . . 4669 1 184 . 1 1 26 26 GLY HA3 H 1 4.02 0.01 . 1 . . . . . . . . 4669 1 185 . 1 1 27 27 GLY H H 1 8.31 0.01 . 1 . . . . . . . . 4669 1 186 . 1 1 27 27 GLY HA2 H 1 3.98 0.01 . 1 . . . . . . . . 4669 1 187 . 1 1 27 27 GLY HA3 H 1 3.98 0.01 . 1 . . . . . . . . 4669 1 188 . 1 1 28 28 GLN H H 1 8.14 0.01 . 1 . . . . . . . . 4669 1 189 . 1 1 28 28 GLN HA H 1 4.41 0.01 . 1 . . . . . . . . 4669 1 190 . 1 1 28 28 GLN HB2 H 1 2.14 0.01 . 1 . . . . . . . . 4669 1 191 . 1 1 28 28 GLN HB3 H 1 2.06 0.01 . 1 . . . . . . . . 4669 1 192 . 1 1 28 28 GLN HG2 H 1 2.38 0.01 . 1 . . . . . . . . 4669 1 193 . 1 1 28 28 GLN HG3 H 1 2.38 0.01 . 1 . . . . . . . . 4669 1 194 . 1 1 28 28 GLN HE21 H 1 7.40 0.01 . 1 . . . . . . . . 4669 1 195 . 1 1 28 28 GLN HE22 H 1 6.69 0.01 . 1 . . . . . . . . 4669 1 196 . 1 1 29 29 ILE H H 1 7.99 0.01 . 1 . . . . . . . . 4669 1 197 . 1 1 29 29 ILE HA H 1 4.25 0.01 . 1 . . . . . . . . 4669 1 198 . 1 1 29 29 ILE HB H 1 1.93 0.01 . 1 . . . . . . . . 4669 1 199 . 1 1 29 29 ILE HG12 H 1 1.56 0.01 . 1 . . . . . . . . 4669 1 200 . 1 1 29 29 ILE HG13 H 1 1.18 0.01 . 1 . . . . . . . . 4669 1 201 . 1 1 29 29 ILE HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4669 1 202 . 1 1 29 29 ILE HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4669 1 203 . 1 1 29 29 ILE HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4669 1 204 . 1 1 29 29 ILE HD11 H 1 1.18 0.01 . 1 . . . . . . . . 4669 1 205 . 1 1 29 29 ILE HD12 H 1 1.18 0.01 . 1 . . . . . . . . 4669 1 206 . 1 1 29 29 ILE HD13 H 1 1.18 0.01 . 1 . . . . . . . . 4669 1 207 . 1 1 30 30 VAL H H 1 8.00 0.01 . 1 . . . . . . . . 4669 1 208 . 1 1 30 30 VAL HA H 1 4.13 0.01 . 1 . . . . . . . . 4669 1 209 . 1 1 30 30 VAL HB H 1 2.12 0.01 . 1 . . . . . . . . 4669 1 210 . 1 1 30 30 VAL HG11 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 211 . 1 1 30 30 VAL HG12 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 212 . 1 1 30 30 VAL HG13 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 213 . 1 1 30 30 VAL HG21 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 214 . 1 1 30 30 VAL HG22 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 215 . 1 1 30 30 VAL HG23 H 1 0.99 0.01 . 1 . . . . . . . . 4669 1 216 . 1 1 31 31 GLY H H 1 8.26 0.01 . 1 . . . . . . . . 4669 1 217 . 1 1 31 31 GLY HA2 H 1 3.99 0.01 . 1 . . . . . . . . 4669 1 218 . 1 1 31 31 GLY HA3 H 1 3.99 0.01 . 1 . . . . . . . . 4669 1 219 . 1 1 32 32 GLY H H 1 7.98 0.01 . 1 . . . . . . . . 4669 1 220 . 1 1 32 32 GLY HA2 H 1 3.99 0.01 . 1 . . . . . . . . 4669 1 221 . 1 1 32 32 GLY HA3 H 1 3.90 0.01 . 1 . . . . . . . . 4669 1 222 . 1 1 33 33 VAL H H 1 7.74 0.01 . 1 . . . . . . . . 4669 1 223 . 1 1 33 33 VAL HA H 1 4.05 0.01 . 1 . . . . . . . . 4669 1 224 . 1 1 33 33 VAL HB H 1 2.10 0.01 . 1 . . . . . . . . 4669 1 225 . 1 1 33 33 VAL HG11 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 226 . 1 1 33 33 VAL HG12 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 227 . 1 1 33 33 VAL HG13 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 228 . 1 1 33 33 VAL HG21 H 1 0.87 0.01 . 2 . . . . . . . . 4669 1 229 . 1 1 33 33 VAL HG22 H 1 0.87 0.01 . 2 . . . . . . . . 4669 1 230 . 1 1 33 33 VAL HG23 H 1 0.87 0.01 . 2 . . . . . . . . 4669 1 231 . 1 1 34 34 TYR H H 1 7.82 0.01 . 1 . . . . . . . . 4669 1 232 . 1 1 34 34 TYR HA H 1 4.55 0.01 . 1 . . . . . . . . 4669 1 233 . 1 1 34 34 TYR HB2 H 1 3.12 0.01 . 1 . . . . . . . . 4669 1 234 . 1 1 34 34 TYR HB3 H 1 2.98 0.01 . 1 . . . . . . . . 4669 1 235 . 1 1 34 34 TYR HD1 H 1 7.14 0.01 . 1 . . . . . . . . 4669 1 236 . 1 1 34 34 TYR HD2 H 1 7.14 0.01 . 1 . . . . . . . . 4669 1 237 . 1 1 34 34 TYR HE1 H 1 6.84 0.01 . 1 . . . . . . . . 4669 1 238 . 1 1 34 34 TYR HE2 H 1 6.84 0.01 . 1 . . . . . . . . 4669 1 239 . 1 1 35 35 LEU H H 1 7.84 0.01 . 1 . . . . . . . . 4669 1 240 . 1 1 35 35 LEU HA H 1 4.40 0.01 . 1 . . . . . . . . 4669 1 241 . 1 1 35 35 LEU HB2 H 1 1.61 0.01 . 1 . . . . . . . . 4669 1 242 . 1 1 35 35 LEU HB3 H 1 1.61 0.01 . 1 . . . . . . . . 4669 1 243 . 1 1 35 35 LEU HG H 1 1.71 0.01 . 1 . . . . . . . . 4669 1 244 . 1 1 35 35 LEU HD11 H 1 0.94 0.01 . 2 . . . . . . . . 4669 1 245 . 1 1 35 35 LEU HD12 H 1 0.94 0.01 . 2 . . . . . . . . 4669 1 246 . 1 1 35 35 LEU HD13 H 1 0.94 0.01 . 2 . . . . . . . . 4669 1 247 . 1 1 35 35 LEU HD21 H 1 0.90 0.01 . 2 . . . . . . . . 4669 1 248 . 1 1 35 35 LEU HD22 H 1 0.90 0.01 . 2 . . . . . . . . 4669 1 249 . 1 1 35 35 LEU HD23 H 1 0.90 0.01 . 2 . . . . . . . . 4669 1 250 . 1 1 36 36 LEU H H 1 7.59 0.01 . 1 . . . . . . . . 4669 1 251 . 1 1 36 36 LEU HA H 1 4.55 0.01 . 1 . . . . . . . . 4669 1 252 . 1 1 36 36 LEU HB2 H 1 1.74 0.01 . 1 . . . . . . . . 4669 1 253 . 1 1 36 36 LEU HB3 H 1 1.74 0.01 . 1 . . . . . . . . 4669 1 254 . 1 1 36 36 LEU HG H 1 1.58 0.01 . 1 . . . . . . . . 4669 1 255 . 1 1 36 36 LEU HD11 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 256 . 1 1 36 36 LEU HD12 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 257 . 1 1 36 36 LEU HD13 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 258 . 1 1 36 36 LEU HD21 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 259 . 1 1 36 36 LEU HD22 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 260 . 1 1 36 36 LEU HD23 H 1 0.98 0.01 . 1 . . . . . . . . 4669 1 261 . 1 1 37 37 PRO HA H 1 4.46 0.01 . 1 . . . . . . . . 4669 1 262 . 1 1 37 37 PRO HB2 H 1 2.30 0.01 . 1 . . . . . . . . 4669 1 263 . 1 1 37 37 PRO HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4669 1 264 . 1 1 37 37 PRO HG2 H 1 2.07 0.01 . 1 . . . . . . . . 4669 1 265 . 1 1 37 37 PRO HG3 H 1 2.07 0.01 . 1 . . . . . . . . 4669 1 266 . 1 1 37 37 PRO HD2 H 1 3.84 0.01 . 1 . . . . . . . . 4669 1 267 . 1 1 37 37 PRO HD3 H 1 3.63 0.01 . 1 . . . . . . . . 4669 1 268 . 1 1 38 38 ARG H H 1 8.05 0.01 . 1 . . . . . . . . 4669 1 269 . 1 1 38 38 ARG HA H 1 4.40 0.01 . 1 . . . . . . . . 4669 1 270 . 1 1 38 38 ARG HB2 H 1 1.95 0.01 . 1 . . . . . . . . 4669 1 271 . 1 1 38 38 ARG HB3 H 1 1.83 0.01 . 1 . . . . . . . . 4669 1 272 . 1 1 38 38 ARG HG2 H 1 1.71 0.01 . 1 . . . . . . . . 4669 1 273 . 1 1 38 38 ARG HG3 H 1 1.71 0.01 . 1 . . . . . . . . 4669 1 274 . 1 1 38 38 ARG HD2 H 1 3.23 0.01 . 1 . . . . . . . . 4669 1 275 . 1 1 38 38 ARG HD3 H 1 3.23 0.01 . 1 . . . . . . . . 4669 1 276 . 1 1 38 38 ARG HE H 1 7.23 0.01 . 1 . . . . . . . . 4669 1 277 . 1 1 39 39 ARG H H 1 8.19 0.01 . 1 . . . . . . . . 4669 1 278 . 1 1 39 39 ARG HA H 1 4.47 0.01 . 1 . . . . . . . . 4669 1 279 . 1 1 39 39 ARG HB2 H 1 1.97 0.01 . 1 . . . . . . . . 4669 1 280 . 1 1 39 39 ARG HB3 H 1 1.84 0.01 . 1 . . . . . . . . 4669 1 281 . 1 1 39 39 ARG HG2 H 1 1.71 0.01 . 1 . . . . . . . . 4669 1 282 . 1 1 39 39 ARG HG3 H 1 1.71 0.01 . 1 . . . . . . . . 4669 1 283 . 1 1 39 39 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . 4669 1 284 . 1 1 39 39 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . 4669 1 285 . 1 1 39 39 ARG HE H 1 7.25 0.01 . 1 . . . . . . . . 4669 1 286 . 1 1 40 40 GLY H H 1 8.11 0.01 . 1 . . . . . . . . 4669 1 287 . 1 1 40 40 GLY HA2 H 1 4.12 0.01 . 1 . . . . . . . . 4669 1 288 . 1 1 40 40 GLY HA3 H 1 4.12 0.01 . 1 . . . . . . . . 4669 1 289 . 1 1 41 41 PRO HA H 1 4.48 0.01 . 1 . . . . . . . . 4669 1 290 . 1 1 41 41 PRO HB2 H 1 2.27 0.01 . 1 . . . . . . . . 4669 1 291 . 1 1 41 41 PRO HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4669 1 292 . 1 1 41 41 PRO HG2 H 1 2.06 0.01 . 1 . . . . . . . . 4669 1 293 . 1 1 41 41 PRO HG3 H 1 2.06 0.01 . 1 . . . . . . . . 4669 1 294 . 1 1 41 41 PRO HD2 H 1 3.69 0.01 . 1 . . . . . . . . 4669 1 295 . 1 1 41 41 PRO HD3 H 1 3.58 0.01 . 1 . . . . . . . . 4669 1 296 . 1 1 42 42 ARG H H 1 8.15 0.01 . 1 . . . . . . . . 4669 1 297 . 1 1 42 42 ARG HA H 1 4.42 0.01 . 1 . . . . . . . . 4669 1 298 . 1 1 42 42 ARG HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4669 1 299 . 1 1 42 42 ARG HB3 H 1 1.82 0.01 . 1 . . . . . . . . 4669 1 300 . 1 1 42 42 ARG HG2 H 1 1.70 0.01 . 1 . . . . . . . . 4669 1 301 . 1 1 42 42 ARG HG3 H 1 1.70 0.01 . 1 . . . . . . . . 4669 1 302 . 1 1 42 42 ARG HD2 H 1 3.25 0.01 . 1 . . . . . . . . 4669 1 303 . 1 1 42 42 ARG HD3 H 1 3.25 0.01 . 1 . . . . . . . . 4669 1 304 . 1 1 42 42 ARG HE H 1 7.26 0.01 . 1 . . . . . . . . 4669 1 305 . 1 1 43 43 LEU H H 1 8.10 0.01 . 1 . . . . . . . . 4669 1 306 . 1 1 43 43 LEU HA H 1 4.48 0.01 . 1 . . . . . . . . 4669 1 307 . 1 1 43 43 LEU HB2 H 1 1.67 0.01 . 1 . . . . . . . . 4669 1 308 . 1 1 43 43 LEU HB3 H 1 1.67 0.01 . 1 . . . . . . . . 4669 1 309 . 1 1 43 43 LEU HD11 H 1 0.96 0.01 . 2 . . . . . . . . 4669 1 310 . 1 1 43 43 LEU HD12 H 1 0.96 0.01 . 2 . . . . . . . . 4669 1 311 . 1 1 43 43 LEU HD13 H 1 0.96 0.01 . 2 . . . . . . . . 4669 1 312 . 1 1 43 43 LEU HD21 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 313 . 1 1 43 43 LEU HD22 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 314 . 1 1 43 43 LEU HD23 H 1 0.91 0.01 . 2 . . . . . . . . 4669 1 315 . 1 1 44 44 GLY H H 1 7.67 0.01 . 1 . . . . . . . . 4669 1 316 . 1 1 44 44 GLY HA2 H 1 3.84 0.01 . 1 . . . . . . . . 4669 1 317 . 1 1 44 44 GLY HA3 H 1 3.76 0.01 . 1 . . . . . . . . 4669 1 stop_ save_