data_15768 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15768 _Entry.Title ; Backbone Resonance Assignments of the N-terminal half of hepatitis core protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-12 _Entry.Accession_date 2008-05-12 _Entry.Last_release_date 2009-04-03 _Entry.Original_release_date 2009-04-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jean-Baptiste Duvignaud . . . 15768 2 Christian Savard . M. . 15768 3 Remi Fromentin . . . 15768 4 Nathalie Majeau . . . 15768 5 Denis Leclerc . . . 15768 6 Stephane Gagne . . . 15768 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15768 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 157 15768 '15N chemical shifts' 48 15768 '1H chemical shifts' 48 15768 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 . . 2009-04-03 2008-05-12 original author . 15768 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16767 'chemical shifts in 90% H2O/10% D2O' 15768 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15768 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structure and dynamics of the N-terminal half of hepatitis C virus core protein: an intrinsically unstructured protein' _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Cell Biol.' _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 Jean-Baptiste Duvignaud . . . 15768 1 2 Christian Savard . . . 15768 1 3 Remi Fromentin . . . 15768 1 4 Nathalie Majeau . . . 15768 1 5 Denis Leclerc . . . 15768 1 6 Stephane Gagne . M. . 15768 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15768 _Assembly.ID 1 _Assembly.Name 'HCV-C82 monomer' _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 . _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 'N-terminal half' 1 $HCV_core_protein A . yes native no no . . . 15768 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HCV_core_protein _Entity.Sf_category entity _Entity.Sf_framecode HCV_core_protein _Entity.Entry_ID 15768 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HCV_core_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 ; MSTNPKPQRKTKRNTNRRPQ DVKFPGGGQIVGGVYLLPRR GPRLGVRATRKTSERSQPRG RRQPIPKARRPEGRTWAQPG YPHHHHHH ; _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 88 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment HCV-C82 _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15767 . HCV_core_protein . . . . . 100.00 88 100.00 100.00 1.52e-53 . . . . 15768 1 2 no BMRB 4669 . "HEPATITIS C VIRUS CAPSID PROTEIN" . . . . . 50.00 44 100.00 100.00 2.01e-20 . . . . 15768 1 3 no PDB 1CWX . "Solution Structure Of The Hepatitis C Virus N-Terminal Capsid Protein 2-45 [c-Hcv(2-45)]" . . . . . 50.00 44 100.00 100.00 2.01e-20 . . . . 15768 1 4 no PDB 1XCQ . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (D55a,L57h,Y64w) In Space Group P21" . . . . . 50.00 44 100.00 100.00 2.01e-20 . . . . 15768 1 5 no PDB 1XCT . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (D55a, L57h, Y64w) In Space Group P21212" . . . . . 50.00 44 100.00 100.00 2.01e-20 . . . . 15768 1 6 no PDB 1XF5 . "Complex Hcv Core-Fab 19d9d6-Protein L Mutant (H74c, Y64w)in Space Group P21212" . . . . . 50.00 44 100.00 100.00 2.01e-20 . . . . 15768 1 7 no DBJ BAA00452 . "polyprotein, partial [Hepatitis C virus]" . . . . . 93.18 441 100.00 100.00 3.47e-47 . . . . 15768 1 8 no DBJ BAA00705 . "structural protein, partial [Hepatitis C virus]" . . . . . 93.18 513 97.56 97.56 1.99e-44 . . . . 15768 1 9 no DBJ BAA00706 . "structural protein, partial [Hepatitis C virus]" . . . . . 93.18 513 97.56 97.56 4.85e-45 . . . . 15768 1 10 no DBJ BAA00968 . "structural protein, partial [Hepatitis C virus]" . . . . . 93.18 513 98.78 98.78 6.73e-46 . . . . 15768 1 11 no DBJ BAA01529 . "polyprotein, partial [Hepatitis C virus]" . . . . . 93.18 520 97.56 97.56 7.11e-45 . . . . 15768 1 12 no EMBL CAA03854 . "polyprotein [Hepatitis C virus]" . . . . . 93.18 3010 97.56 97.56 2.64e-44 . . . . 15768 1 13 no EMBL CAA43788 . "polyprotein, partial [Hepatitis C virus]" . . . . . 93.18 783 97.56 98.78 3.89e-45 . . . . 15768 1 14 no EMBL CAA43790 . "JK2, partial [Hepatitis C virus]" . . . . . 93.18 783 97.56 98.78 4.72e-45 . . . . 15768 1 15 no EMBL CAA43793 . "JK1-full [Hepatitis C virus]" . . . . . 93.18 3010 97.56 98.78 1.58e-44 . . . . 15768 1 16 no EMBL CAA46717 . "unnamed protein product, partial [Hepatitis C virus]" . . . . . 93.18 369 97.56 98.78 1.02e-45 . . . . 15768 1 17 no GB AAA16300 . "core envelope protein, partial [Hepatitis C virus]" . . . . . 93.18 430 98.78 98.78 1.37e-46 . . . . 15768 1 18 no GB AAA16311 . "core protein, partial [Hepatitis C virus]" . . . . . 93.18 83 97.56 100.00 4.82e-47 . . . . 15768 1 19 no GB AAA20153 . "structural region, partial [Hepatitis C virus]" . . . . . 93.18 411 100.00 100.00 1.00e-46 . . . . 15768 1 20 no GB AAA20154 . "structural region, partial [Hepatitis C virus]" . . . . . 93.18 411 97.56 98.78 3.03e-46 . . . . 15768 1 21 no GB AAA21040 . "polyprotein, partial [Hepatitis C virus]" . . . . . 93.18 191 100.00 100.00 1.47e-47 . . . . 15768 1 22 no PIR JQ1926 . "polyprotein - hepatitis C virus (isolate HCV-476) [Hepatitis C virus]" . . . . . 93.18 523 97.56 97.56 9.55e-45 . . . . 15768 1 23 no REF NP_671491 . "polyprotein [Hepatitis C virus]" . . . . . 93.18 3011 100.00 100.00 1.60e-45 . . . . 15768 1 24 no REF YP_001469632 . "HCV polyprotein [Hepatitis C virus genotype 4]" . . . . . 93.18 3008 97.56 98.78 1.69e-44 . . . . 15768 1 25 no SP O39929 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 93.18 3008 97.56 98.78 1.69e-44 . . . . 15768 1 26 no SP O92972 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 93.18 3010 97.56 97.56 2.40e-44 . . . . 15768 1 27 no SP P26662 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 93.18 3010 100.00 100.00 1.20e-45 . . . . 15768 1 28 no SP P26663 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 93.18 3010 98.78 98.78 1.80e-44 . . . . 15768 1 29 no SP P26664 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 93.18 3011 97.56 98.78 1.70e-44 . . . . 15768 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 . MET . 15768 1 2 . SER . 15768 1 3 . THR . 15768 1 4 . ASN . 15768 1 5 . PRO . 15768 1 6 . LYS . 15768 1 7 . PRO . 15768 1 8 . GLN . 15768 1 9 . ARG . 15768 1 10 . LYS . 15768 1 11 . THR . 15768 1 12 . LYS . 15768 1 13 . ARG . 15768 1 14 . ASN . 15768 1 15 . THR . 15768 1 16 . ASN . 15768 1 17 . ARG . 15768 1 18 . ARG . 15768 1 19 . PRO . 15768 1 20 . GLN . 15768 1 21 . ASP . 15768 1 22 . VAL . 15768 1 23 . LYS . 15768 1 24 . PHE . 15768 1 25 . PRO . 15768 1 26 . GLY . 15768 1 27 . GLY . 15768 1 28 . GLY . 15768 1 29 . GLN . 15768 1 30 . ILE . 15768 1 31 . VAL . 15768 1 32 . GLY . 15768 1 33 . GLY . 15768 1 34 . VAL . 15768 1 35 . TYR . 15768 1 36 . LEU . 15768 1 37 . LEU . 15768 1 38 . PRO . 15768 1 39 . ARG . 15768 1 40 . ARG . 15768 1 41 . GLY . 15768 1 42 . PRO . 15768 1 43 . ARG . 15768 1 44 . LEU . 15768 1 45 . GLY . 15768 1 46 . VAL . 15768 1 47 . ARG . 15768 1 48 . ALA . 15768 1 49 . THR . 15768 1 50 . ARG . 15768 1 51 . LYS . 15768 1 52 . THR . 15768 1 53 . SER . 15768 1 54 . GLU . 15768 1 55 . ARG . 15768 1 56 . SER . 15768 1 57 . GLN . 15768 1 58 . PRO . 15768 1 59 . ARG . 15768 1 60 . GLY . 15768 1 61 . ARG . 15768 1 62 . ARG . 15768 1 63 . GLN . 15768 1 64 . PRO . 15768 1 65 . ILE . 15768 1 66 . PRO . 15768 1 67 . LYS . 15768 1 68 . ALA . 15768 1 69 . ARG . 15768 1 70 . ARG . 15768 1 71 . PRO . 15768 1 72 . GLU . 15768 1 73 . GLY . 15768 1 74 . ARG . 15768 1 75 . THR . 15768 1 76 . TRP . 15768 1 77 . ALA . 15768 1 78 . GLN . 15768 1 79 . PRO . 15768 1 80 . GLY . 15768 1 81 . TYR . 15768 1 82 . PRO . 15768 1 83 . HIS . 15768 1 84 . HIS . 15768 1 85 . HIS . 15768 1 86 . HIS . 15768 1 87 . HIS . 15768 1 88 . HIS . 15768 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 . MET 1 1 15768 1 . SER 2 2 15768 1 . THR 3 3 15768 1 . ASN 4 4 15768 1 . PRO 5 5 15768 1 . LYS 6 6 15768 1 . PRO 7 7 15768 1 . GLN 8 8 15768 1 . ARG 9 9 15768 1 . LYS 10 10 15768 1 . THR 11 11 15768 1 . LYS 12 12 15768 1 . ARG 13 13 15768 1 . ASN 14 14 15768 1 . THR 15 15 15768 1 . ASN 16 16 15768 1 . ARG 17 17 15768 1 . ARG 18 18 15768 1 . PRO 19 19 15768 1 . GLN 20 20 15768 1 . ASP 21 21 15768 1 . VAL 22 22 15768 1 . LYS 23 23 15768 1 . PHE 24 24 15768 1 . PRO 25 25 15768 1 . GLY 26 26 15768 1 . GLY 27 27 15768 1 . GLY 28 28 15768 1 . GLN 29 29 15768 1 . ILE 30 30 15768 1 . VAL 31 31 15768 1 . GLY 32 32 15768 1 . GLY 33 33 15768 1 . VAL 34 34 15768 1 . TYR 35 35 15768 1 . LEU 36 36 15768 1 . LEU 37 37 15768 1 . PRO 38 38 15768 1 . ARG 39 39 15768 1 . ARG 40 40 15768 1 . GLY 41 41 15768 1 . PRO 42 42 15768 1 . ARG 43 43 15768 1 . LEU 44 44 15768 1 . GLY 45 45 15768 1 . VAL 46 46 15768 1 . ARG 47 47 15768 1 . ALA 48 48 15768 1 . THR 49 49 15768 1 . ARG 50 50 15768 1 . LYS 51 51 15768 1 . THR 52 52 15768 1 . SER 53 53 15768 1 . GLU 54 54 15768 1 . ARG 55 55 15768 1 . SER 56 56 15768 1 . GLN 57 57 15768 1 . PRO 58 58 15768 1 . ARG 59 59 15768 1 . GLY 60 60 15768 1 . ARG 61 61 15768 1 . ARG 62 62 15768 1 . GLN 63 63 15768 1 . PRO 64 64 15768 1 . ILE 65 65 15768 1 . PRO 66 66 15768 1 . LYS 67 67 15768 1 . ALA 68 68 15768 1 . ARG 69 69 15768 1 . ARG 70 70 15768 1 . PRO 71 71 15768 1 . GLU 72 72 15768 1 . GLY 73 73 15768 1 . ARG 74 74 15768 1 . THR 75 75 15768 1 . TRP 76 76 15768 1 . ALA 77 77 15768 1 . GLN 78 78 15768 1 . PRO 79 79 15768 1 . GLY 80 80 15768 1 . TYR 81 81 15768 1 . PRO 82 82 15768 1 . HIS 83 83 15768 1 . HIS 84 84 15768 1 . HIS 85 85 15768 1 . HIS 86 86 15768 1 . HIS 87 87 15768 1 . HIS 88 88 15768 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 15768 _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_core_protein . 11103 virus . 'Hepatitis C virus' 'Hepatitis C virus' . . Viruses . Hepacivirus 'Hepatitis C virus' . . . . . . . . . . . . . . . . . . . . . 15768 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 15768 _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_core_protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet3D . . . . . . 15768 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15768 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 90% TFE 10% H2O 0.2mM DSS 0.1% NaN3 1x inhibitor cocktail pH 6.6 ; _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 'HCV core protein' '[U-100% 13C; U-100% 15N]' . . 1 $HCV_core_protein . . 0.4 . . mM . . . . 15768 1 2 TFE . . . . . . . 90 . . % . . . . 15768 1 3 H2O . . . . . . . 10 . . % . . . . 15768 1 4 DSS . . . . . . . 0.2 . . mM . . . . 15768 1 5 NaN3 . . . . . . . 0.1 . . % . . . . 15768 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 15768 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.6 . pH 15768 1 pressure 1 . atm 15768 1 temperature 278 . K 15768 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 15768 _Software.ID 1 _Software.Name NMRView _Software.Version 5.2.2.01 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 15768 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15768 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15768 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 15768 _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 INOVA . 600 . . . 15768 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 15768 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15768 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15768 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15768 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15768 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 15768 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15768 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15768 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15768 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 15768 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.23 _Assigned_chem_shift_list.Chem_shift_15N_err 0.16 _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-15N HSQC' . . . 15768 1 2 '3D HNCO' . . . 15768 1 3 '3D HNCACB' . . . 15768 1 4 '3D CBCA(CO)NH' . . . 15768 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 2 2 SER C C 13 176.38 0.23 . 1 . . . . 2 S C . 15768 1 2 . 1 1 2 2 SER CA C 13 59.64 0.23 . 1 . . . . 2 S CA . 15768 1 3 . 1 1 2 2 SER CB C 13 64.13 0.23 . 1 . . . . 2 S CB . 15768 1 4 . 1 1 3 3 THR H H 1 7.87 0.02 . 1 . . . . 3 T HN . 15768 1 5 . 1 1 3 3 THR C C 13 174.04 0.23 . 1 . . . . 3 T C . 15768 1 6 . 1 1 3 3 THR CA C 13 61.21 0.23 . 1 . . . . 3 T CA . 15768 1 7 . 1 1 3 3 THR CB C 13 69.29 0.23 . 1 . . . . 3 T CB . 15768 1 8 . 1 1 3 3 THR N N 15 110.89 0.16 . 1 . . . . 3 T N . 15768 1 9 . 1 1 4 4 ASN H H 1 8.11 0.02 . 1 . . . . 4 N HN . 15768 1 10 . 1 1 4 4 ASN CA C 13 51.33 0.23 . 1 . . . . 4 N CA . 15768 1 11 . 1 1 4 4 ASN CB C 13 38.11 0.23 . 1 . . . . 4 N CB . 15768 1 12 . 1 1 4 4 ASN N N 15 120.72 0.16 . 1 . . . . 4 N N . 15768 1 13 . 1 1 5 5 PRO C C 13 176.16 0.23 . 1 . . . . 5 P C . 15768 1 14 . 1 1 5 5 PRO CA C 13 63.42 0.23 . 1 . . . . 5 P CA . 15768 1 15 . 1 1 5 5 PRO CB C 13 31.81 0.23 . 1 . . . . 5 P CB . 15768 1 16 . 1 1 6 6 LYS H H 1 8.08 0.02 . 1 . . . . 6 K HN . 15768 1 17 . 1 1 6 6 LYS CA C 13 54.54 0.23 . 1 . . . . 6 K CA . 15768 1 18 . 1 1 6 6 LYS CB C 13 32.33 0.23 . 1 . . . . 6 K CB . 15768 1 19 . 1 1 6 6 LYS N N 15 120.37 0.16 . 1 . . . . 6 K N . 15768 1 20 . 1 1 9 9 ARG C C 13 176.69 0.23 . 1 . . . . 9 R C . 15768 1 21 . 1 1 9 9 ARG CA C 13 57.05 0.23 . 1 . . . . 9 R CA . 15768 1 22 . 1 1 9 9 ARG CB C 13 30.54 0.23 . 1 . . . . 9 R CB . 15768 1 23 . 1 1 10 10 LYS H H 1 8.18 0.02 . 1 . . . . 10 K HN . 15768 1 24 . 1 1 10 10 LYS C C 13 176.80 0.23 . 1 . . . . 10 K C . 15768 1 25 . 1 1 10 10 LYS CA C 13 57.25 0.23 . 1 . . . . 10 K CA . 15768 1 26 . 1 1 10 10 LYS CB C 13 32.69 0.23 . 1 . . . . 10 K CB . 15768 1 27 . 1 1 10 10 LYS N N 15 120.58 0.16 . 1 . . . . 10 K N . 15768 1 28 . 1 1 11 11 THR H H 1 8.01 0.02 . 1 . . . . 11 T HN . 15768 1 29 . 1 1 11 11 THR C C 13 175.01 0.23 . 1 . . . . 11 T C . 15768 1 30 . 1 1 11 11 THR CA C 13 62.28 0.23 . 1 . . . . 11 T CA . 15768 1 31 . 1 1 11 11 THR CB C 13 70.31 0.23 . 1 . . . . 11 T CB . 15768 1 32 . 1 1 11 11 THR N N 15 112.70 0.16 . 1 . . . . 11 T N . 15768 1 33 . 1 1 12 12 LYS H H 1 8.13 0.02 . 1 . . . . 12 K HN . 15768 1 34 . 1 1 12 12 LYS C C 13 177.00 0.23 . 1 . . . . 12 K C . 15768 1 35 . 1 1 12 12 LYS CA C 13 57.30 0.23 . 1 . . . . 12 K CA . 15768 1 36 . 1 1 12 12 LYS CB C 13 32.53 0.23 . 1 . . . . 12 K CB . 15768 1 37 . 1 1 12 12 LYS N N 15 121.89 0.16 . 1 . . . . 12 K N . 15768 1 38 . 1 1 13 13 ARG H H 1 8.15 0.02 . 1 . . . . 13 R HN . 15768 1 39 . 1 1 13 13 ARG C C 13 176.41 0.23 . 1 . . . . 13 R C . 15768 1 40 . 1 1 13 13 ARG CA C 13 57.04 0.23 . 1 . . . . 13 R CA . 15768 1 41 . 1 1 13 13 ARG CB C 13 30.66 0.23 . 1 . . . . 13 R CB . 15768 1 42 . 1 1 13 13 ARG N N 15 119.63 0.16 . 1 . . . . 13 R N . 15768 1 43 . 1 1 14 14 ASN H H 1 8.25 0.02 . 1 . . . . 14 N HN . 15768 1 44 . 1 1 14 14 ASN C C 13 175.55 0.23 . 1 . . . . 14 N C . 15768 1 45 . 1 1 14 14 ASN CA C 13 53.67 0.23 . 1 . . . . 14 N CA . 15768 1 46 . 1 1 14 14 ASN CB C 13 38.52 0.23 . 1 . . . . 14 N CB . 15768 1 47 . 1 1 14 14 ASN N N 15 117.57 0.16 . 1 . . . . 14 N N . 15768 1 48 . 1 1 15 15 THR H H 1 7.93 0.02 . 1 . . . . 15 T HN . 15768 1 49 . 1 1 15 15 THR C C 13 174.22 0.23 . 1 . . . . 15 T C . 15768 1 50 . 1 1 15 15 THR CA C 13 62.23 0.23 . 1 . . . . 15 T CA . 15768 1 51 . 1 1 15 15 THR CB C 13 69.77 0.23 . 1 . . . . 15 T CB . 15768 1 52 . 1 1 15 15 THR N N 15 112.16 0.16 . 1 . . . . 15 T N . 15768 1 53 . 1 1 16 16 ASN H H 1 8.18 0.02 . 1 . . . . 16 N HN . 15768 1 54 . 1 1 16 16 ASN C C 13 174.55 0.23 . 1 . . . . 16 N C . 15768 1 55 . 1 1 16 16 ASN CA C 13 53.45 0.23 . 1 . . . . 16 N CA . 15768 1 56 . 1 1 16 16 ASN CB C 13 38.68 0.23 . 1 . . . . 16 N CB . 15768 1 57 . 1 1 16 16 ASN N N 15 119.87 0.16 . 1 . . . . 16 N N . 15768 1 58 . 1 1 17 17 ARG H H 1 7.99 0.02 . 1 . . . . 17 R HN . 15768 1 59 . 1 1 17 17 ARG C C 13 175.38 0.23 . 1 . . . . 17 R C . 15768 1 60 . 1 1 17 17 ARG CA C 13 55.81 0.23 . 1 . . . . 17 R CA . 15768 1 61 . 1 1 17 17 ARG CB C 13 31.14 0.23 . 1 . . . . 17 R CB . 15768 1 62 . 1 1 17 17 ARG N N 15 119.95 0.16 . 1 . . . . 17 R N . 15768 1 63 . 1 1 18 18 ARG H H 1 8.45 0.02 . 1 . . . . 18 R HN . 15768 1 64 . 1 1 18 18 ARG CA C 13 53.89 0.23 . 1 . . . . 18 R CA . 15768 1 65 . 1 1 18 18 ARG CB C 13 30.18 0.23 . 1 . . . . 18 R CB . 15768 1 66 . 1 1 18 18 ARG N N 15 121.68 0.16 . 1 . . . . 18 R N . 15768 1 67 . 1 1 19 19 PRO C C 13 177.46 0.23 . 1 . . . . 19 P C . 15768 1 68 . 1 1 19 19 PRO CA C 13 64.76 0.23 . 1 . . . . 19 P CA . 15768 1 69 . 1 1 19 19 PRO CB C 13 31.53 0.23 . 1 . . . . 19 P CB . 15768 1 70 . 1 1 20 20 GLN H H 1 8.80 0.02 . 1 . . . . 20 Q HN . 15768 1 71 . 1 1 20 20 GLN C C 13 175.80 0.23 . 1 . . . . 20 Q C . 15768 1 72 . 1 1 20 20 GLN CA C 13 57.25 0.23 . 1 . . . . 20 Q CA . 15768 1 73 . 1 1 20 20 GLN CB C 13 28.19 0.23 . 1 . . . . 20 Q CB . 15768 1 74 . 1 1 20 20 GLN N N 15 115.66 0.16 . 1 . . . . 20 Q N . 15768 1 75 . 1 1 21 21 ASP H H 1 8.07 0.02 . 1 . . . . 21 D HN . 15768 1 76 . 1 1 21 21 ASP C C 13 176.21 0.23 . 1 . . . . 21 D C . 15768 1 77 . 1 1 21 21 ASP CA C 13 54.86 0.23 . 1 . . . . 21 D CA . 15768 1 78 . 1 1 21 21 ASP CB C 13 41.20 0.23 . 1 . . . . 21 D CB . 15768 1 79 . 1 1 21 21 ASP N N 15 119.56 0.16 . 1 . . . . 21 D N . 15768 1 80 . 1 1 22 22 VAL H H 1 7.60 0.02 . 1 . . . . 22 V HN . 15768 1 81 . 1 1 22 22 VAL C C 13 175.66 0.23 . 1 . . . . 22 V C . 15768 1 82 . 1 1 22 22 VAL CA C 13 63.17 0.23 . 1 . . . . 22 V CA . 15768 1 83 . 1 1 22 22 VAL CB C 13 32.15 0.23 . 1 . . . . 22 V CB . 15768 1 84 . 1 1 22 22 VAL N N 15 119.34 0.16 . 1 . . . . 22 V N . 15768 1 85 . 1 1 23 23 LYS H H 1 7.86 0.02 . 1 . . . . 23 K HN . 15768 1 86 . 1 1 23 23 LYS C C 13 175.26 0.23 . 1 . . . . 23 K C . 15768 1 87 . 1 1 23 23 LYS CA C 13 55.76 0.23 . 1 . . . . 23 K CA . 15768 1 88 . 1 1 23 23 LYS CB C 13 33.01 0.23 . 1 . . . . 23 K CB . 15768 1 89 . 1 1 23 23 LYS N N 15 122.35 0.16 . 1 . . . . 23 K N . 15768 1 90 . 1 1 24 24 PHE H H 1 7.88 0.02 . 1 . . . . 24 F HN . 15768 1 91 . 1 1 24 24 PHE CA C 13 55.42 0.23 . 1 . . . . 24 F CA . 15768 1 92 . 1 1 24 24 PHE CB C 13 39.46 0.23 . 1 . . . . 24 F CB . 15768 1 93 . 1 1 24 24 PHE N N 15 119.95 0.16 . 1 . . . . 24 F N . 15768 1 94 . 1 1 25 25 PRO C C 13 177.11 0.23 . 1 . . . . 25 P C . 15768 1 95 . 1 1 25 25 PRO CA C 13 63.78 0.23 . 1 . . . . 25 P CA . 15768 1 96 . 1 1 25 25 PRO CB C 13 31.34 0.23 . 1 . . . . 25 P CB . 15768 1 97 . 1 1 26 26 GLY H H 1 7.83 0.02 . 1 . . . . 26 G HN . 15768 1 98 . 1 1 26 26 GLY C C 13 174.92 0.23 . 1 . . . . 26 G C . 15768 1 99 . 1 1 26 26 GLY CA C 13 45.42 0.23 . 1 . . . . 26 G CA . 15768 1 100 . 1 1 26 26 GLY N N 15 107.84 0.16 . 1 . . . . 26 G N . 15768 1 101 . 1 1 27 27 GLY H H 1 8.25 0.02 . 1 . . . . 27 G HN . 15768 1 102 . 1 1 27 27 GLY C C 13 174.96 0.23 . 1 . . . . 27 G C . 15768 1 103 . 1 1 27 27 GLY CA C 13 46.01 0.23 . 1 . . . . 27 G CA . 15768 1 104 . 1 1 27 27 GLY N N 15 107.66 0.16 . 1 . . . . 27 G N . 15768 1 105 . 1 1 28 28 GLY H H 1 8.32 0.02 . 1 . . . . 28 G HN . 15768 1 106 . 1 1 28 28 GLY C C 13 174.66 0.23 . 1 . . . . 28 G C . 15768 1 107 . 1 1 28 28 GLY CA C 13 45.85 0.23 . 1 . . . . 28 G CA . 15768 1 108 . 1 1 28 28 GLY N N 15 107.45 0.16 . 1 . . . . 28 G N . 15768 1 109 . 1 1 29 29 GLN H H 1 8.14 0.02 . 1 . . . . 29 Q HN . 15768 1 110 . 1 1 29 29 GLN C C 13 176.57 0.23 . 1 . . . . 29 Q C . 15768 1 111 . 1 1 29 29 GLN CA C 13 57.04 0.23 . 1 . . . . 29 Q CA . 15768 1 112 . 1 1 29 29 GLN CB C 13 29.16 0.23 . 1 . . . . 29 Q CB . 15768 1 113 . 1 1 29 29 GLN N N 15 118.57 0.16 . 1 . . . . 29 Q N . 15768 1 114 . 1 1 30 30 ILE H H 1 7.85 0.02 . 1 . . . . 30 I HN . 15768 1 115 . 1 1 30 30 ILE C C 13 176.95 0.23 . 1 . . . . 30 I C . 15768 1 116 . 1 1 30 30 ILE CA C 13 62.66 0.23 . 1 . . . . 30 I CA . 15768 1 117 . 1 1 30 30 ILE CB C 13 38.45 0.23 . 1 . . . . 30 I CB . 15768 1 118 . 1 1 30 30 ILE N N 15 119.77 0.16 . 1 . . . . 30 I N . 15768 1 119 . 1 1 31 31 VAL H H 1 7.87 0.02 . 1 . . . . 31 V HN . 15768 1 120 . 1 1 31 31 VAL C C 13 177.07 0.23 . 1 . . . . 31 V C . 15768 1 121 . 1 1 31 31 VAL CA C 13 64.02 0.23 . 1 . . . . 31 V CA . 15768 1 122 . 1 1 31 31 VAL CB C 13 32.21 0.23 . 1 . . . . 31 V CB . 15768 1 123 . 1 1 31 31 VAL N N 15 120.62 0.16 . 1 . . . . 31 V N . 15768 1 124 . 1 1 32 32 GLY H H 1 8.13 0.02 . 1 . . . . 32 G HN . 15768 1 125 . 1 1 32 32 GLY C C 13 174.87 0.23 . 1 . . . . 32 G C . 15768 1 126 . 1 1 32 32 GLY CA C 13 45.90 0.23 . 1 . . . . 32 G CA . 15768 1 127 . 1 1 32 32 GLY N N 15 108.30 0.16 . 1 . . . . 32 G N . 15768 1 128 . 1 1 33 33 GLY H H 1 7.90 0.02 . 1 . . . . 33 G HN . 15768 1 129 . 1 1 33 33 GLY C C 13 174.87 0.23 . 1 . . . . 33 G C . 15768 1 130 . 1 1 33 33 GLY CA C 13 46.07 0.23 . 1 . . . . 33 G CA . 15768 1 131 . 1 1 33 33 GLY N N 15 106.60 0.16 . 1 . . . . 33 G N . 15768 1 132 . 1 1 34 34 VAL H H 1 7.76 0.02 . 1 . . . . 34 V HN . 15768 1 133 . 1 1 34 34 VAL C C 13 176.68 0.23 . 1 . . . . 34 V C . 15768 1 134 . 1 1 34 34 VAL CA C 13 64.29 0.23 . 1 . . . . 34 V CA . 15768 1 135 . 1 1 34 34 VAL CB C 13 32.20 0.23 . 1 . . . . 34 V CB . 15768 1 136 . 1 1 34 34 VAL N N 15 118.21 0.16 . 1 . . . . 34 V N . 15768 1 137 . 1 1 35 35 TYR H H 1 7.75 0.02 . 1 . . . . 35 Y HN . 15768 1 138 . 1 1 35 35 TYR C C 13 176.17 0.23 . 1 . . . . 35 Y C . 15768 1 139 . 1 1 35 35 TYR CA C 13 59.12 0.23 . 1 . . . . 35 Y CA . 15768 1 140 . 1 1 35 35 TYR CB C 13 38.36 0.23 . 1 . . . . 35 Y CB . 15768 1 141 . 1 1 35 35 TYR N N 15 119.13 0.16 . 1 . . . . 35 Y N . 15768 1 142 . 1 1 36 36 LEU H H 1 7.82 0.02 . 1 . . . . 36 L HN . 15768 1 143 . 1 1 36 36 LEU C C 13 177.29 0.23 . 1 . . . . 36 L C . 15768 1 144 . 1 1 36 36 LEU CA C 13 55.35 0.23 . 1 . . . . 36 L CA . 15768 1 145 . 1 1 36 36 LEU CB C 13 42.69 0.23 . 1 . . . . 36 L CB . 15768 1 146 . 1 1 36 36 LEU N N 15 118.99 0.16 . 1 . . . . 36 L N . 15768 1 147 . 1 1 37 37 LEU H H 1 7.62 0.02 . 1 . . . . 37 L HN . 15768 1 148 . 1 1 37 37 LEU N N 15 120.76 0.16 . 1 . . . . 37 L N . 15768 1 149 . 1 1 40 40 ARG C C 13 175.99 0.23 . 1 . . . . 40 R C . 15768 1 150 . 1 1 40 40 ARG CA C 13 56.31 0.23 . 1 . . . . 40 R CA . 15768 1 151 . 1 1 40 40 ARG CB C 13 31.06 0.23 . 1 . . . . 40 R CB . 15768 1 152 . 1 1 41 41 GLY H H 1 8.02 0.02 . 1 . . . . 41 G HN . 15768 1 153 . 1 1 41 41 GLY CA C 13 45.00 0.23 . 1 . . . . 41 G CA . 15768 1 154 . 1 1 41 41 GLY N N 15 107.88 0.16 . 1 . . . . 41 G N . 15768 1 155 . 1 1 56 56 SER C C 13 173.82 0.23 . 1 . . . . 56 S C . 15768 1 156 . 1 1 56 56 SER CA C 13 58.88 0.23 . 1 . . . . 56 S CA . 15768 1 157 . 1 1 56 56 SER CB C 13 64.06 0.23 . 1 . . . . 56 S CB . 15768 1 158 . 1 1 57 57 GLN H H 1 7.63 0.02 . 1 . . . . 57 Q HN . 15768 1 159 . 1 1 57 57 GLN CA C 13 54.06 0.23 . 1 . . . . 57 Q CA . 15768 1 160 . 1 1 57 57 GLN CB C 13 28.78 0.23 . 1 . . . . 57 Q CB . 15768 1 161 . 1 1 57 57 GLN N N 15 120.83 0.16 . 1 . . . . 57 Q N . 15768 1 162 . 1 1 58 58 PRO C C 13 176.90 0.23 . 1 . . . . 58 P C . 15768 1 163 . 1 1 58 58 PRO CA C 13 63.73 0.23 . 1 . . . . 58 P CA . 15768 1 164 . 1 1 58 58 PRO CB C 13 31.45 0.23 . 1 . . . . 58 P CB . 15768 1 165 . 1 1 59 59 ARG H H 1 8.16 0.02 . 1 . . . . 59 R HN . 15768 1 166 . 1 1 59 59 ARG C C 13 176.58 0.23 . 1 . . . . 59 R C . 15768 1 167 . 1 1 59 59 ARG CA C 13 56.29 0.23 . 1 . . . . 59 R CA . 15768 1 168 . 1 1 59 59 ARG CB C 13 30.82 0.23 . 1 . . . . 59 R CB . 15768 1 169 . 1 1 59 59 ARG N N 15 119.49 0.16 . 1 . . . . 59 R N . 15768 1 170 . 1 1 60 60 GLY H H 1 8.19 0.02 . 1 . . . . 60 G HN . 15768 1 171 . 1 1 60 60 GLY C C 13 173.89 0.23 . 1 . . . . 60 G C . 15768 1 172 . 1 1 60 60 GLY CA C 13 45.21 0.23 . 1 . . . . 60 G CA . 15768 1 173 . 1 1 60 60 GLY N N 15 107.70 0.16 . 1 . . . . 60 G N . 15768 1 174 . 1 1 61 61 ARG H H 1 7.92 0.02 . 1 . . . . 61 R HN . 15768 1 175 . 1 1 61 61 ARG CA C 13 56.09 0.23 . 1 . . . . 61 R CA . 15768 1 176 . 1 1 61 61 ARG CB C 13 30.82 0.23 . 1 . . . . 61 R CB . 15768 1 177 . 1 1 61 61 ARG N N 15 119.03 0.16 . 1 . . . . 61 R N . 15768 1 178 . 1 1 64 64 PRO C C 13 175.74 0.23 . 1 . . . . 64 P C . 15768 1 179 . 1 1 64 64 PRO CA C 13 62.99 0.23 . 1 . . . . 64 P CA . 15768 1 180 . 1 1 64 64 PRO CB C 13 31.50 0.23 . 1 . . . . 64 P CB . 15768 1 181 . 1 1 65 65 ILE H H 1 7.69 0.02 . 1 . . . . 65 I HN . 15768 1 182 . 1 1 65 65 ILE CA C 13 58.72 0.23 . 1 . . . . 65 I CA . 15768 1 183 . 1 1 65 65 ILE CB C 13 39.24 0.23 . 1 . . . . 65 I CB . 15768 1 184 . 1 1 65 65 ILE N N 15 120.05 0.16 . 1 . . . . 65 I N . 15768 1 185 . 1 1 66 66 PRO C C 13 176.49 0.23 . 1 . . . . 66 P C . 15768 1 186 . 1 1 66 66 PRO CA C 13 63.49 0.23 . 1 . . . . 66 P CA . 15768 1 187 . 1 1 66 66 PRO CB C 13 31.64 0.23 . 1 . . . . 66 P CB . 15768 1 188 . 1 1 67 67 LYS H H 1 7.94 0.02 . 1 . . . . 67 K HN . 15768 1 189 . 1 1 67 67 LYS C C 13 176.13 0.23 . 1 . . . . 67 K C . 15768 1 190 . 1 1 67 67 LYS CA C 13 56.77 0.23 . 1 . . . . 67 K CA . 15768 1 191 . 1 1 67 67 LYS CB C 13 33.12 0.23 . 1 . . . . 67 K CB . 15768 1 192 . 1 1 67 67 LYS N N 15 120.09 0.16 . 1 . . . . 67 K N . 15768 1 193 . 1 1 68 68 ALA H H 1 7.90 0.02 . 1 . . . . 68 A HN . 15768 1 194 . 1 1 68 68 ALA C C 13 177.18 0.23 . 1 . . . . 68 A C . 15768 1 195 . 1 1 68 68 ALA CA C 13 52.70 0.23 . 1 . . . . 68 A CA . 15768 1 196 . 1 1 68 68 ALA CB C 13 18.78 0.23 . 1 . . . . 68 A CB . 15768 1 197 . 1 1 68 68 ALA N N 15 122.07 0.16 . 1 . . . . 68 A N . 15768 1 198 . 1 1 69 69 ARG H H 1 7.90 0.02 . 1 . . . . 69 R HN . 15768 1 199 . 1 1 69 69 ARG C C 13 175.36 0.23 . 1 . . . . 69 R C . 15768 1 200 . 1 1 69 69 ARG CA C 13 55.38 0.23 . 1 . . . . 69 R CA . 15768 1 201 . 1 1 69 69 ARG CB C 13 30.98 0.23 . 1 . . . . 69 R CB . 15768 1 202 . 1 1 69 69 ARG N N 15 117.82 0.16 . 1 . . . . 69 R N . 15768 1 203 . 1 1 70 70 ARG H H 1 7.97 0.02 . 1 . . . . 70 R HN . 15768 1 204 . 1 1 70 70 ARG CA C 13 53.87 0.23 . 1 . . . . 70 R CA . 15768 1 205 . 1 1 70 70 ARG CB C 13 30.04 0.23 . 1 . . . . 70 R CB . 15768 1 206 . 1 1 70 70 ARG N N 15 120.87 0.16 . 1 . . . . 70 R N . 15768 1 207 . 1 1 71 71 PRO C C 13 177.27 0.23 . 1 . . . . 71 P C . 15768 1 208 . 1 1 71 71 PRO CA C 13 64.37 0.23 . 1 . . . . 71 P CA . 15768 1 209 . 1 1 71 71 PRO CB C 13 31.51 0.23 . 1 . . . . 71 P CB . 15768 1 210 . 1 1 72 72 GLU H H 1 9.18 0.02 . 1 . . . . 72 E HN . 15768 1 211 . 1 1 72 72 GLU C C 13 177.06 0.23 . 1 . . . . 72 E C . 15768 1 212 . 1 1 72 72 GLU CA C 13 57.79 0.23 . 1 . . . . 72 E CA . 15768 1 213 . 1 1 72 72 GLU CB C 13 29.16 0.23 . 1 . . . . 72 E CB . 15768 1 214 . 1 1 72 72 GLU N N 15 119.41 0.16 . 1 . . . . 72 E N . 15768 1 215 . 1 1 73 73 GLY H H 1 8.14 0.02 . 1 . . . . 73 G HN . 15768 1 216 . 1 1 73 73 GLY C C 13 174.42 0.23 . 1 . . . . 73 G C . 15768 1 217 . 1 1 73 73 GLY CA C 13 45.53 0.23 . 1 . . . . 73 G CA . 15768 1 218 . 1 1 73 73 GLY N N 15 107.84 0.16 . 1 . . . . 73 G N . 15768 1 219 . 1 1 74 74 ARG H H 1 7.92 0.02 . 1 . . . . 74 R HN . 15768 1 220 . 1 1 74 74 ARG C C 13 176.68 0.23 . 1 . . . . 74 R C . 15768 1 221 . 1 1 74 74 ARG CA C 13 56.40 0.23 . 1 . . . . 74 R CA . 15768 1 222 . 1 1 74 74 ARG CB C 13 30.18 0.23 . 1 . . . . 74 R CB . 15768 1 223 . 1 1 74 74 ARG N N 15 118.89 0.16 . 1 . . . . 74 R N . 15768 1 224 . 1 1 75 75 THR H H 1 7.85 0.02 . 1 . . . . 75 T HN . 15768 1 225 . 1 1 75 75 THR C C 13 174.45 0.23 . 1 . . . . 75 T C . 15768 1 226 . 1 1 75 75 THR CA C 13 62.87 0.23 . 1 . . . . 75 T CA . 15768 1 227 . 1 1 75 75 THR CB C 13 69.56 0.23 . 1 . . . . 75 T CB . 15768 1 228 . 1 1 75 75 THR N N 15 112.51 0.16 . 1 . . . . 75 T N . 15768 1 229 . 1 1 76 76 TRP H H 1 7.49 0.02 . 1 . . . . 76 W HN . 15768 1 230 . 1 1 76 76 TRP C C 13 175.59 0.23 . 1 . . . . 76 W C . 15768 1 231 . 1 1 76 76 TRP CA C 13 57.14 0.23 . 1 . . . . 76 W CA . 15768 1 232 . 1 1 76 76 TRP CB C 13 29.05 0.23 . 1 . . . . 76 W CB . 15768 1 233 . 1 1 76 76 TRP N N 15 119.91 0.16 . 1 . . . . 76 W N . 15768 1 234 . 1 1 77 77 ALA H H 1 7.45 0.02 . 1 . . . . 77 A HN . 15768 1 235 . 1 1 77 77 ALA C C 13 176.50 0.23 . 1 . . . . 77 A C . 15768 1 236 . 1 1 77 77 ALA CA C 13 52.06 0.23 . 1 . . . . 77 A CA . 15768 1 237 . 1 1 77 77 ALA CB C 13 18.40 0.23 . 1 . . . . 77 A CB . 15768 1 238 . 1 1 77 77 ALA N N 15 122.63 0.16 . 1 . . . . 77 A N . 15768 1 239 . 1 1 78 78 GLN H H 1 7.69 0.02 . 1 . . . . 78 Q HN . 15768 1 240 . 1 1 78 78 GLN CA C 13 53.52 0.23 . 1 . . . . 78 Q CA . 15768 1 241 . 1 1 78 78 GLN CB C 13 29.16 0.23 . 1 . . . . 78 Q CB . 15768 1 242 . 1 1 78 78 GLN N N 15 118.57 0.16 . 1 . . . . 78 Q N . 15768 1 243 . 1 1 79 79 PRO C C 13 176.93 0.23 . 1 . . . . 79 P C . 15768 1 244 . 1 1 79 79 PRO CA C 13 63.80 0.23 . 1 . . . . 79 P CA . 15768 1 245 . 1 1 79 79 PRO CB C 13 31.53 0.23 . 1 . . . . 79 P CB . 15768 1 246 . 1 1 80 80 GLY H H 1 8.26 0.02 . 1 . . . . 80 G HN . 15768 1 247 . 1 1 80 80 GLY C C 13 173.51 0.23 . 1 . . . . 80 G C . 15768 1 248 . 1 1 80 80 GLY CA C 13 44.78 0.23 . 1 . . . . 80 G CA . 15768 1 249 . 1 1 80 80 GLY N N 15 107.35 0.16 . 1 . . . . 80 G N . 15768 1 250 . 1 1 81 81 TYR H H 1 7.85 0.02 . 1 . . . . 81 Y HN . 15768 1 251 . 1 1 81 81 TYR CA C 13 57.48 0.23 . 1 . . . . 81 Y CA . 15768 1 252 . 1 1 81 81 TYR CB C 13 38.41 0.23 . 1 . . . . 81 Y CB . 15768 1 253 . 1 1 81 81 TYR N N 15 120.72 0.16 . 1 . . . . 81 Y N . 15768 1 stop_ save_