data_16800 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16800 _Entry.Title ; 1H, 15N and 13C backbone resonance assignments of domain 3 of the non-structural 5A (NS5A) protein from Hepatitis C Virus (Con1) in presence of 50%TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-29 _Entry.Accession_date 2010-03-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Dries Verdegem . . . 16800 2 Aurelie Badillo . . . 16800 3 Jean-Michel Wieruszeski . . . 16800 4 Isabelle Landrieu . . . 16800 5 Ralf Bartenschlager . . . 16800 6 Francois Penin . . . 16800 7 Guy Lippens . . . 16800 8 Xavier Hanoulle . . . 16800 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UMR8576 CNRS-USTL' . 16800 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16800 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 252 16800 '15N chemical shifts' 82 16800 '1H chemical shifts' 82 16800 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2011-07-01 2010-03-29 update BMRB 'update entry citation' 16800 1 . . 2011-05-02 2010-03-29 original author 'original release' 16800 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16798 '5A (NS5A) protein from Hepatitis C Virus (JFH-1)' 16800 BMRB 16799 '(JFH-1) in presence of 50%TFE' 16800 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16800 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21489988 _Citation.Full_citation . _Citation.Title 'Domain 3 of NS5A Protein from the Hepatitis C Virus Has Intrinsic {alpha}-Helical Propensity and Is a Substrate of Cyclophilin A.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 23 _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 20441 _Citation.Page_last 20454 _Citation.Year 2011 _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 Dries Verdegem . . . 16800 1 2 Aurelie Badillo . . . 16800 1 3 Jean-Michel Wieruszeski . . . 16800 1 4 Isabelle Landrieu . . . 16800 1 5 Arnaud Leroy . . . 16800 1 6 Ralf Bartenschlager . . . 16800 1 7 Francois Penin . . . 16800 1 8 Guy Lippens . . . 16800 1 9 Xavier Hanoulle . . . 16800 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID HCV 16800 1 NMR 16800 1 NS5A 16800 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16800 _Assembly.ID 1 _Assembly.Name 'HCV (Con1) NS5A-D3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 NS5A-D3 1 $HCV_(Con1)_NS5A-D3 A . yes native no no . . . 16800 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HCV_(Con1)_NS5A-D3 _Entity.Sf_category entity _Entity.Sf_framecode HCV_(Con1)_NS5A-D3 _Entity.Entry_ID 16800 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HCV_(Con1)_NS5A-D3 _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 ; MRTVVLSESTVSSALAELAT KTFGSSESSAVDSGTATASP DQPSDDGDAGSDVESYSSMP PLEGEPGDPDLSDGSWSTVS EEASEDVVLQHHHHHH ; _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 96 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Residues 2 to 88 correspond to residues 359 to 445 of NS5A protein from HCV Con1 strain.' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The first Methionine residue is a cloning artifact. The last 8 residues represent a non-native affinity tag. This is the domain 3 of the HCV (Con1, genotype 1b) NS5A protein. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16166 . HCV_(Con1)_NS5A-D3 . . . . . 100.00 96 100.00 100.00 1.02e-57 . . . . 16800 1 2 no DBJ BAD73972 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 97.70 98.85 1.17e-43 . . . . 16800 1 3 no DBJ BAD73974 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 97.70 98.85 1.08e-43 . . . . 16800 1 4 no DBJ BAD73975 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 97.70 98.85 1.09e-43 . . . . 16800 1 5 no DBJ BAD73984 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 98.85 100.00 2.94e-44 . . . . 16800 1 6 no DBJ BAD73985 . "polyprotein, partial [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 97.70 98.85 1.08e-42 . . . . 16800 1 7 no EMBL CAB46677 . "polyprotein [Hepatitis C virus subtype 1b]" . . . . . 90.63 3010 100.00 100.00 1.63e-44 . . . . 16800 1 8 no EMBL CAB46911 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 90.63 2201 100.00 100.00 1.29e-44 . . . . 16800 1 9 no EMBL CAB46913 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 90.63 1985 100.00 100.00 1.24e-44 . . . . 16800 1 10 no EMBL CAB46915 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 90.63 2201 100.00 100.00 1.29e-44 . . . . 16800 1 11 no EMBL CAB46917 . "non-structural polyprotein [Hepatitis C virus]" . . . . . 90.63 1985 100.00 100.00 1.24e-44 . . . . 16800 1 12 no GB AAL55821 . "polyprotein, partial [Hepatitis C virus]" . . . . . 90.63 3010 97.70 98.85 1.23e-43 . . . . 16800 1 13 no GB AAY23099 . "nonstructural protein 5A, partial [Hepatitis C virus]" . . . . . 91.67 406 98.86 98.86 1.92e-46 . . . . 16800 1 14 no GB AAY23100 . "nonstructural protein 5A, partial [Hepatitis C virus]" . . . . . 91.67 406 98.86 98.86 3.15e-46 . . . . 16800 1 15 no GB AAY23101 . "nonstructural protein 5A, partial [Hepatitis C virus]" . . . . . 91.67 406 97.73 98.86 1.22e-45 . . . . 16800 1 16 no GB AAY23102 . "nonstructural protein 5A, partial [Hepatitis C virus]" . . . . . 91.67 406 98.86 98.86 2.63e-46 . . . . 16800 1 17 no SP Q9WMX2 . "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " . . . . . 90.63 3010 100.00 100.00 1.63e-44 . . . . 16800 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'involved in HCV particles production and assembly' 16800 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 1 358 MET . 16800 1 2 359 ARG . 16800 1 3 360 THR . 16800 1 4 361 VAL . 16800 1 5 362 VAL . 16800 1 6 363 LEU . 16800 1 7 364 SER . 16800 1 8 365 GLU . 16800 1 9 366 SER . 16800 1 10 367 THR . 16800 1 11 368 VAL . 16800 1 12 369 SER . 16800 1 13 370 SER . 16800 1 14 371 ALA . 16800 1 15 372 LEU . 16800 1 16 373 ALA . 16800 1 17 374 GLU . 16800 1 18 375 LEU . 16800 1 19 376 ALA . 16800 1 20 377 THR . 16800 1 21 378 LYS . 16800 1 22 379 THR . 16800 1 23 380 PHE . 16800 1 24 381 GLY . 16800 1 25 382 SER . 16800 1 26 383 SER . 16800 1 27 384 GLU . 16800 1 28 385 SER . 16800 1 29 386 SER . 16800 1 30 387 ALA . 16800 1 31 388 VAL . 16800 1 32 389 ASP . 16800 1 33 390 SER . 16800 1 34 391 GLY . 16800 1 35 392 THR . 16800 1 36 393 ALA . 16800 1 37 394 THR . 16800 1 38 395 ALA . 16800 1 39 396 SER . 16800 1 40 397 PRO . 16800 1 41 398 ASP . 16800 1 42 399 GLN . 16800 1 43 400 PRO . 16800 1 44 401 SER . 16800 1 45 402 ASP . 16800 1 46 403 ASP . 16800 1 47 404 GLY . 16800 1 48 405 ASP . 16800 1 49 406 ALA . 16800 1 50 407 GLY . 16800 1 51 408 SER . 16800 1 52 409 ASP . 16800 1 53 410 VAL . 16800 1 54 411 GLU . 16800 1 55 412 SER . 16800 1 56 413 TYR . 16800 1 57 414 SER . 16800 1 58 415 SER . 16800 1 59 416 MET . 16800 1 60 417 PRO . 16800 1 61 418 PRO . 16800 1 62 419 LEU . 16800 1 63 420 GLU . 16800 1 64 421 GLY . 16800 1 65 422 GLU . 16800 1 66 423 PRO . 16800 1 67 424 GLY . 16800 1 68 425 ASP . 16800 1 69 426 PRO . 16800 1 70 427 ASP . 16800 1 71 428 LEU . 16800 1 72 429 SER . 16800 1 73 430 ASP . 16800 1 74 431 GLY . 16800 1 75 432 SER . 16800 1 76 433 TRP . 16800 1 77 434 SER . 16800 1 78 435 THR . 16800 1 79 436 VAL . 16800 1 80 437 SER . 16800 1 81 438 GLU . 16800 1 82 439 GLU . 16800 1 83 440 ALA . 16800 1 84 441 SER . 16800 1 85 442 GLU . 16800 1 86 443 ASP . 16800 1 87 444 VAL . 16800 1 88 445 VAL . 16800 1 89 446 LEU . 16800 1 90 447 GLN . 16800 1 91 448 HIS . 16800 1 92 449 HIS . 16800 1 93 450 HIS . 16800 1 94 451 HIS . 16800 1 95 452 HIS . 16800 1 96 453 HIS . 16800 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 16800 1 . ARG 2 2 16800 1 . THR 3 3 16800 1 . VAL 4 4 16800 1 . VAL 5 5 16800 1 . LEU 6 6 16800 1 . SER 7 7 16800 1 . GLU 8 8 16800 1 . SER 9 9 16800 1 . THR 10 10 16800 1 . VAL 11 11 16800 1 . SER 12 12 16800 1 . SER 13 13 16800 1 . ALA 14 14 16800 1 . LEU 15 15 16800 1 . ALA 16 16 16800 1 . GLU 17 17 16800 1 . LEU 18 18 16800 1 . ALA 19 19 16800 1 . THR 20 20 16800 1 . LYS 21 21 16800 1 . THR 22 22 16800 1 . PHE 23 23 16800 1 . GLY 24 24 16800 1 . SER 25 25 16800 1 . SER 26 26 16800 1 . GLU 27 27 16800 1 . SER 28 28 16800 1 . SER 29 29 16800 1 . ALA 30 30 16800 1 . VAL 31 31 16800 1 . ASP 32 32 16800 1 . SER 33 33 16800 1 . GLY 34 34 16800 1 . THR 35 35 16800 1 . ALA 36 36 16800 1 . THR 37 37 16800 1 . ALA 38 38 16800 1 . SER 39 39 16800 1 . PRO 40 40 16800 1 . ASP 41 41 16800 1 . GLN 42 42 16800 1 . PRO 43 43 16800 1 . SER 44 44 16800 1 . ASP 45 45 16800 1 . ASP 46 46 16800 1 . GLY 47 47 16800 1 . ASP 48 48 16800 1 . ALA 49 49 16800 1 . GLY 50 50 16800 1 . SER 51 51 16800 1 . ASP 52 52 16800 1 . VAL 53 53 16800 1 . GLU 54 54 16800 1 . SER 55 55 16800 1 . TYR 56 56 16800 1 . SER 57 57 16800 1 . SER 58 58 16800 1 . MET 59 59 16800 1 . PRO 60 60 16800 1 . PRO 61 61 16800 1 . LEU 62 62 16800 1 . GLU 63 63 16800 1 . GLY 64 64 16800 1 . GLU 65 65 16800 1 . PRO 66 66 16800 1 . GLY 67 67 16800 1 . ASP 68 68 16800 1 . PRO 69 69 16800 1 . ASP 70 70 16800 1 . LEU 71 71 16800 1 . SER 72 72 16800 1 . ASP 73 73 16800 1 . GLY 74 74 16800 1 . SER 75 75 16800 1 . TRP 76 76 16800 1 . SER 77 77 16800 1 . THR 78 78 16800 1 . VAL 79 79 16800 1 . SER 80 80 16800 1 . GLU 81 81 16800 1 . GLU 82 82 16800 1 . ALA 83 83 16800 1 . SER 84 84 16800 1 . GLU 85 85 16800 1 . ASP 86 86 16800 1 . VAL 87 87 16800 1 . VAL 88 88 16800 1 . LEU 89 89 16800 1 . GLN 90 90 16800 1 . HIS 91 91 16800 1 . HIS 92 92 16800 1 . HIS 93 93 16800 1 . HIS 94 94 16800 1 . HIS 95 95 16800 1 . HIS 96 96 16800 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 16800 _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_(Con1)_NS5A-D3 . 11103 virus . 'Hepatitis C Virus' 'Hepatitis C Virus' . . Virus . Hepacivirus 'Hepatitis C Virus' Con1 . . . . . . . . . . . . . . . . . 'Genotype 1b' . . 16800 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 16800 _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_(Con1)_NS5A-D3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)Star . . . . . . . . . . . . . . . pT7.7 . . . . . . 16800 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16800 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50% TFE-d3' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 (Con1) NS5A-D3' '[U-95% 13C; U-98% 15N]' . . 1 $HCV_(Con1)_NS5A-D3 . . 360 . . uM . . . . 16800 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 16800 1 3 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 16800 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 16800 1 5 THP 'natural abundance' . . . . . . 1 . . mM . . . . 16800 1 6 D2O '[U-99.9% 2H]' . . . . . . 5 . . % . . . . 16800 1 7 H2O 'natural abundance' . . . . . . 95 . . % . . . . 16800 1 8 TFE '[U-100% 2H]' . . . . . . 50 . . % . . . . 16800 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 16800 _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 'ionic strength' 30 . mM 16800 1 pH 6.4 . pH 16800 1 pressure 1 . atm 16800 1 temperature 298 . K 16800 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16800 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16800 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16800 1 processing 16800 1 stop_ save_ save_In_house_product_plane_algorithm _Software.Sf_category software _Software.Sf_framecode In_house_product_plane_algorithm _Software.Entry_ID 16800 _Software.ID 2 _Software.Name In_house_product_plane_algorithm _Software.Version 1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dries Verdegem & Guy Lippens' . . 16800 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16800 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 16800 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 16800 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 16800 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 16800 _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 . . . . . . . . . . . . . . . . 16800 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16800 1 3 '3D HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16800 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16800 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16800 1 6 '3D HNCANNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16800 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 16800 _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 TSP 'methyl carbons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 16800 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.00 . . . . . . . . . 16800 1 N 15 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 16800 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 16800 _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 . _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 '2D 1H-15N HSQC' . . . 16800 1 2 '3D HNCO' . . . 16800 1 3 '3D HNCACO' . . . 16800 1 4 '3D HNCACB' . . . 16800 1 5 '3D CBCA(CO)NH' . . . 16800 1 6 '3D HNCANNH' . . . 16800 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 ARG C C 13 176.245 0.107 . 1 . . . . 359 ARG CO . 16800 1 2 . 1 1 2 2 ARG CA C 13 57.226 0.272 . 1 . . . . 359 ARG CA . 16800 1 3 . 1 1 2 2 ARG CB C 13 30.785 0.272 . 1 . . . . 359 ARG CB . 16800 1 4 . 1 1 3 3 THR H H 1 8.129 0.007 . 1 . . . . 360 THR H . 16800 1 5 . 1 1 3 3 THR C C 13 174.816 0.107 . 1 . . . . 360 THR CO . 16800 1 6 . 1 1 3 3 THR CA C 13 62.718 0.272 . 1 . . . . 360 THR CA . 16800 1 7 . 1 1 3 3 THR CB C 13 69.616 0.272 . 1 . . . . 360 THR CB . 16800 1 8 . 1 1 3 3 THR N N 15 113.361 0.098 . 1 . . . . 360 THR N . 16800 1 9 . 1 1 4 4 VAL H H 1 7.795 0.007 . 1 . . . . 361 VAL H . 16800 1 10 . 1 1 4 4 VAL C C 13 176.035 0.107 . 1 . . . . 361 VAL CO . 16800 1 11 . 1 1 4 4 VAL CA C 13 63.740 0.272 . 1 . . . . 361 VAL CA . 16800 1 12 . 1 1 4 4 VAL CB C 13 32.700 0.272 . 1 . . . . 361 VAL CB . 16800 1 13 . 1 1 4 4 VAL N N 15 121.736 0.098 . 1 . . . . 361 VAL N . 16800 1 14 . 1 1 5 5 VAL H H 1 7.836 0.007 . 1 . . . . 362 VAL H . 16800 1 15 . 1 1 5 5 VAL C C 13 176.785 0.107 . 1 . . . . 362 VAL CO . 16800 1 16 . 1 1 5 5 VAL CA C 13 63.485 0.272 . 1 . . . . 362 VAL CA . 16800 1 17 . 1 1 5 5 VAL CB C 13 32.573 0.272 . 1 . . . . 362 VAL CB . 16800 1 18 . 1 1 5 5 VAL N N 15 121.523 0.098 . 1 . . . . 362 VAL N . 16800 1 19 . 1 1 6 6 LEU H H 1 8.079 0.007 . 1 . . . . 363 LEU H . 16800 1 20 . 1 1 6 6 LEU C C 13 177.394 0.107 . 1 . . . . 363 LEU CO . 16800 1 21 . 1 1 6 6 LEU CA C 13 55.948 0.272 . 1 . . . . 363 LEU CA . 16800 1 22 . 1 1 6 6 LEU CB C 13 42.281 0.272 . 1 . . . . 363 LEU CB . 16800 1 23 . 1 1 6 6 LEU N N 15 123.462 0.098 . 1 . . . . 363 LEU N . 16800 1 24 . 1 1 7 7 SER H H 1 8.054 0.007 . 1 . . . . 364 SER H . 16800 1 25 . 1 1 7 7 SER C C 13 174.979 0.107 . 1 . . . . 364 SER CO . 16800 1 26 . 1 1 7 7 SER CA C 13 59.142 0.272 . 1 . . . . 364 SER CA . 16800 1 27 . 1 1 7 7 SER CB C 13 64.251 0.272 . 1 . . . . 364 SER CB . 16800 1 28 . 1 1 7 7 SER N N 15 115.980 0.098 . 1 . . . . 364 SER N . 16800 1 29 . 1 1 8 8 GLU H H 1 8.926 0.007 . 1 . . . . 365 GLU H . 16800 1 30 . 1 1 8 8 GLU C C 13 178.660 0.107 . 1 . . . . 365 GLU CO . 16800 1 31 . 1 1 8 8 GLU CA C 13 59.397 0.272 . 1 . . . . 365 GLU CA . 16800 1 32 . 1 1 8 8 GLU CB C 13 29.252 0.272 . 1 . . . . 365 GLU CB . 16800 1 33 . 1 1 8 8 GLU N N 15 122.568 0.098 . 1 . . . . 365 GLU N . 16800 1 34 . 1 1 9 9 SER H H 1 8.394 0.007 . 1 . . . . 366 SER H . 16800 1 35 . 1 1 9 9 SER CA C 13 60.930 0.272 . 1 . . . . 366 SER CA . 16800 1 36 . 1 1 9 9 SER CB C 13 62.974 0.272 . 1 . . . . 366 SER CB . 16800 1 37 . 1 1 9 9 SER N N 15 114.538 0.098 . 1 . . . . 366 SER N . 16800 1 38 . 1 1 10 10 THR H H 1 7.986 0.007 . 1 . . . . 367 THR H . 16800 1 39 . 1 1 10 10 THR C C 13 176.082 0.107 . 1 . . . . 367 THR CO . 16800 1 40 . 1 1 10 10 THR CA C 13 65.784 0.272 . 1 . . . . 367 THR CA . 16800 1 41 . 1 1 10 10 THR CB C 13 69.105 0.272 . 1 . . . . 367 THR CB . 16800 1 42 . 1 1 10 10 THR N N 15 118.358 0.098 . 1 . . . . 367 THR N . 16800 1 43 . 1 1 11 11 VAL H H 1 8.081 0.007 . 1 . . . . 368 VAL H . 16800 1 44 . 1 1 11 11 VAL C C 13 177.394 0.107 . 1 . . . . 368 VAL CO . 16800 1 45 . 1 1 11 11 VAL CA C 13 66.550 0.272 . 1 . . . . 368 VAL CA . 16800 1 46 . 1 1 11 11 VAL CB C 13 31.806 0.272 . 1 . . . . 368 VAL CB . 16800 1 47 . 1 1 11 11 VAL N N 15 121.687 0.098 . 1 . . . . 368 VAL N . 16800 1 48 . 1 1 12 12 SER H H 1 8.268 0.007 . 1 . . . . 369 SER H . 16800 1 49 . 1 1 12 12 SER CA C 13 61.952 0.272 . 1 . . . . 369 SER CA . 16800 1 50 . 1 1 12 12 SER CB C 13 62.718 0.272 . 1 . . . . 369 SER CB . 16800 1 51 . 1 1 12 12 SER N N 15 113.918 0.098 . 1 . . . . 369 SER N . 16800 1 52 . 1 1 13 13 SER H H 1 7.959 0.007 . 1 . . . . 370 SER H . 16800 1 53 . 1 1 13 13 SER CA C 13 61.952 0.272 . 1 . . . . 370 SER CA . 16800 1 54 . 1 1 13 13 SER CB C 13 62.974 0.272 . 1 . . . . 370 SER CB . 16800 1 55 . 1 1 13 13 SER N N 15 117.153 0.098 . 1 . . . . 370 SER N . 16800 1 56 . 1 1 14 14 ALA H H 1 8.069 0.007 . 1 . . . . 371 ALA H . 16800 1 57 . 1 1 14 14 ALA C C 13 180.208 0.107 . 1 . . . . 371 ALA CO . 16800 1 58 . 1 1 14 14 ALA CA C 13 55.310 0.272 . 1 . . . . 371 ALA CA . 16800 1 59 . 1 1 14 14 ALA CB C 13 17.627 0.272 . 1 . . . . 371 ALA CB . 16800 1 60 . 1 1 14 14 ALA N N 15 126.201 0.098 . 1 . . . . 371 ALA N . 16800 1 61 . 1 1 15 15 LEU H H 1 8.408 0.007 . 1 . . . . 372 LEU H . 16800 1 62 . 1 1 15 15 LEU C C 13 179.082 0.107 . 1 . . . . 372 LEU CO . 16800 1 63 . 1 1 15 15 LEU CA C 13 57.864 0.272 . 1 . . . . 372 LEU CA . 16800 1 64 . 1 1 15 15 LEU CB C 13 41.514 0.272 . 1 . . . . 372 LEU CB . 16800 1 65 . 1 1 15 15 LEU N N 15 118.408 0.098 . 1 . . . . 372 LEU N . 16800 1 66 . 1 1 16 16 ALA H H 1 8.054 0.007 . 1 . . . . 373 ALA H . 16800 1 67 . 1 1 16 16 ALA C C 13 180.840 0.107 . 1 . . . . 373 ALA CO . 16800 1 68 . 1 1 16 16 ALA CA C 13 55.310 0.272 . 1 . . . . 373 ALA CA . 16800 1 69 . 1 1 16 16 ALA CB C 13 17.628 0.272 . 1 . . . . 373 ALA CB . 16800 1 70 . 1 1 16 16 ALA N N 15 120.905 0.098 . 1 . . . . 373 ALA N . 16800 1 71 . 1 1 17 17 GLU H H 1 8.079 0.007 . 1 . . . . 374 GLU H . 16800 1 72 . 1 1 17 17 GLU C C 13 178.660 0.107 . 1 . . . . 374 GLU CO . 16800 1 73 . 1 1 17 17 GLU CA C 13 59.653 0.272 . 1 . . . . 374 GLU CA . 16800 1 74 . 1 1 17 17 GLU CB C 13 29.252 0.272 . 1 . . . . 374 GLU CB . 16800 1 75 . 1 1 17 17 GLU N N 15 119.859 0.098 . 1 . . . . 374 GLU N . 16800 1 76 . 1 1 18 18 LEU H H 1 8.244 0.007 . 1 . . . . 375 LEU H . 16800 1 77 . 1 1 18 18 LEU C C 13 180.301 0.107 . 1 . . . . 375 LEU CO . 16800 1 78 . 1 1 18 18 LEU CA C 13 58.248 0.272 . 1 . . . . 375 LEU CA . 16800 1 79 . 1 1 18 18 LEU CB C 13 41.897 0.272 . 1 . . . . 375 LEU CB . 16800 1 80 . 1 1 18 18 LEU N N 15 120.731 0.098 . 1 . . . . 375 LEU N . 16800 1 81 . 1 1 19 19 ALA H H 1 8.871 0.007 . 1 . . . . 376 ALA H . 16800 1 82 . 1 1 19 19 ALA C C 13 179.926 0.107 . 1 . . . . 376 ALA CO . 16800 1 83 . 1 1 19 19 ALA CA C 13 55.565 0.272 . 1 . . . . 376 ALA CA . 16800 1 84 . 1 1 19 19 ALA CB C 13 17.627 0.272 . 1 . . . . 376 ALA CB . 16800 1 85 . 1 1 19 19 ALA N N 15 123.055 0.098 . 1 . . . . 376 ALA N . 16800 1 86 . 1 1 20 20 THR H H 1 8.095 0.007 . 1 . . . . 377 THR H . 16800 1 87 . 1 1 20 20 THR C C 13 176.926 0.107 . 1 . . . . 377 THR CO . 16800 1 88 . 1 1 20 20 THR CA C 13 66.039 0.272 . 1 . . . . 377 THR CA . 16800 1 89 . 1 1 20 20 THR CB C 13 69.360 0.272 . 1 . . . . 377 THR CB . 16800 1 90 . 1 1 20 20 THR N N 15 111.618 0.098 . 1 . . . . 377 THR N . 16800 1 91 . 1 1 21 21 LYS H H 1 8.149 0.007 . 1 . . . . 378 LYS H . 16800 1 92 . 1 1 21 21 LYS C C 13 178.121 0.107 . 1 . . . . 378 LYS CO . 16800 1 93 . 1 1 21 21 LYS CA C 13 58.502 0.272 . 1 . . . . 378 LYS CA . 16800 1 94 . 1 1 21 21 LYS CB C 13 32.573 0.272 . 1 . . . . 378 LYS CB . 16800 1 95 . 1 1 21 21 LYS N N 15 120.540 0.098 . 1 . . . . 378 LYS N . 16800 1 96 . 1 1 22 22 THR H H 1 7.972 0.007 . 1 . . . . 379 THR H . 16800 1 97 . 1 1 22 22 THR C C 13 175.566 0.107 . 1 . . . . 379 THR CO . 16800 1 98 . 1 1 22 22 THR CA C 13 64.762 0.272 . 1 . . . . 379 THR CA . 16800 1 99 . 1 1 22 22 THR CB C 13 69.616 0.272 . 1 . . . . 379 THR CB . 16800 1 100 . 1 1 22 22 THR N N 15 112.900 0.098 . 1 . . . . 379 THR N . 16800 1 101 . 1 1 23 23 PHE H H 1 8.272 0.007 . 1 . . . . 380 PHE H . 16800 1 102 . 1 1 23 23 PHE C C 13 177.230 0.107 . 1 . . . . 380 PHE CO . 16800 1 103 . 1 1 23 23 PHE CA C 13 59.397 0.272 . 1 . . . . 380 PHE CA . 16800 1 104 . 1 1 23 23 PHE CB C 13 39.087 0.272 . 1 . . . . 380 PHE CB . 16800 1 105 . 1 1 23 23 PHE N N 15 120.835 0.098 . 1 . . . . 380 PHE N . 16800 1 106 . 1 1 24 24 GLY H H 1 8.199 0.007 . 1 . . . . 381 GLY H . 16800 1 107 . 1 1 24 24 GLY C C 13 174.534 0.107 . 1 . . . . 381 GLY CO . 16800 1 108 . 1 1 24 24 GLY CA C 13 45.857 0.272 . 1 . . . . 381 GLY CA . 16800 1 109 . 1 1 24 24 GLY N N 15 108.587 0.098 . 1 . . . . 381 GLY N . 16800 1 110 . 1 1 25 25 SER H H 1 8.013 0.007 . 1 . . . . 382 SER H . 16800 1 111 . 1 1 25 25 SER C C 13 175.050 0.107 . 1 . . . . 382 SER CO . 16800 1 112 . 1 1 25 25 SER CA C 13 58.631 0.272 . 1 . . . . 382 SER CA . 16800 1 113 . 1 1 25 25 SER CB C 13 63.996 0.272 . 1 . . . . 382 SER CB . 16800 1 114 . 1 1 25 25 SER N N 15 114.665 0.098 . 1 . . . . 382 SER N . 16800 1 115 . 1 1 26 26 SER H H 1 8.340 0.007 . 1 . . . . 383 SER H . 16800 1 116 . 1 1 26 26 SER C C 13 175.050 0.107 . 1 . . . . 383 SER CO . 16800 1 117 . 1 1 26 26 SER CA C 13 59.397 0.272 . 1 . . . . 383 SER CA . 16800 1 118 . 1 1 26 26 SER CB C 13 63.740 0.272 . 1 . . . . 383 SER CB . 16800 1 119 . 1 1 26 26 SER N N 15 117.553 0.098 . 1 . . . . 383 SER N . 16800 1 120 . 1 1 27 27 GLU H H 1 8.567 0.007 . 1 . . . . 384 GLU H . 16800 1 121 . 1 1 27 27 GLU C C 13 176.995 0.107 . 1 . . . . 384 GLU CO . 16800 1 122 . 1 1 27 27 GLU CA C 13 57.609 0.272 . 1 . . . . 384 GLU CA . 16800 1 123 . 1 1 27 27 GLU CB C 13 29.763 0.272 . 1 . . . . 384 GLU CB . 16800 1 124 . 1 1 27 27 GLU N N 15 122.316 0.098 . 1 . . . . 384 GLU N . 16800 1 125 . 1 1 28 28 SER H H 1 8.223 0.007 . 1 . . . . 385 SER H . 16800 1 126 . 1 1 28 28 SER C C 13 174.886 0.107 . 1 . . . . 385 SER CO . 16800 1 127 . 1 1 28 28 SER CA C 13 59.142 0.272 . 1 . . . . 385 SER CA . 16800 1 128 . 1 1 28 28 SER CB C 13 63.740 0.272 . 1 . . . . 385 SER CB . 16800 1 129 . 1 1 28 28 SER N N 15 115.215 0.098 . 1 . . . . 385 SER N . 16800 1 130 . 1 1 29 29 SER H H 1 8.217 0.007 . 1 . . . . 386 SER H . 16800 1 131 . 1 1 29 29 SER C C 13 174.605 0.107 . 1 . . . . 386 SER CO . 16800 1 132 . 1 1 29 29 SER CA C 13 59.014 0.272 . 1 . . . . 386 SER CA . 16800 1 133 . 1 1 29 29 SER CB C 13 63.996 0.272 . 1 . . . . 386 SER CB . 16800 1 134 . 1 1 29 29 SER N N 15 117.138 0.098 . 1 . . . . 386 SER N . 16800 1 135 . 1 1 30 30 ALA H H 1 8.175 0.007 . 1 . . . . 387 ALA H . 16800 1 136 . 1 1 30 30 ALA C C 13 178.098 0.107 . 1 . . . . 387 ALA CO . 16800 1 137 . 1 1 30 30 ALA CA C 13 53.266 0.272 . 1 . . . . 387 ALA CA . 16800 1 138 . 1 1 30 30 ALA CB C 13 18.905 0.272 . 1 . . . . 387 ALA CB . 16800 1 139 . 1 1 30 30 ALA N N 15 125.077 0.098 . 1 . . . . 387 ALA N . 16800 1 140 . 1 1 31 31 VAL H H 1 7.836 0.007 . 1 . . . . 388 VAL H . 16800 1 141 . 1 1 31 31 VAL C C 13 176.222 0.107 . 1 . . . . 388 VAL CO . 16800 1 142 . 1 1 31 31 VAL CA C 13 62.974 0.272 . 1 . . . . 388 VAL CA . 16800 1 143 . 1 1 31 31 VAL CB C 13 32.700 0.272 . 1 . . . . 388 VAL CB . 16800 1 144 . 1 1 31 31 VAL N N 15 116.913 0.098 . 1 . . . . 388 VAL N . 16800 1 145 . 1 1 32 32 ASP H H 1 8.213 0.007 . 1 . . . . 389 ASP H . 16800 1 146 . 1 1 32 32 ASP C C 13 176.620 0.107 . 1 . . . . 389 ASP CO . 16800 1 147 . 1 1 32 32 ASP CA C 13 54.543 0.272 . 1 . . . . 389 ASP CA . 16800 1 148 . 1 1 32 32 ASP CB C 13 41.259 0.272 . 1 . . . . 389 ASP CB . 16800 1 149 . 1 1 32 32 ASP N N 15 122.355 0.098 . 1 . . . . 389 ASP N . 16800 1 150 . 1 1 33 33 SER H H 1 8.284 0.007 . 1 . . . . 390 SER H . 16800 1 151 . 1 1 33 33 SER C C 13 175.566 0.107 . 1 . . . . 390 SER CO . 16800 1 152 . 1 1 33 33 SER CA C 13 59.397 0.272 . 1 . . . . 390 SER CA . 16800 1 153 . 1 1 33 33 SER CB C 13 63.740 0.272 . 1 . . . . 390 SER CB . 16800 1 154 . 1 1 33 33 SER N N 15 116.302 0.098 . 1 . . . . 390 SER N . 16800 1 155 . 1 1 34 34 GLY H H 1 8.517 0.007 . 1 . . . . 391 GLY H . 16800 1 156 . 1 1 34 34 GLY C C 13 174.745 0.107 . 1 . . . . 391 GLY CO . 16800 1 157 . 1 1 34 34 GLY CA C 13 45.857 0.272 . 1 . . . . 391 GLY CA . 16800 1 158 . 1 1 34 34 GLY N N 15 110.362 0.098 . 1 . . . . 391 GLY N . 16800 1 159 . 1 1 35 35 THR H H 1 7.959 0.007 . 1 . . . . 392 THR H . 16800 1 160 . 1 1 35 35 THR C C 13 174.769 0.107 . 1 . . . . 392 THR CO . 16800 1 161 . 1 1 35 35 THR CA C 13 62.463 0.272 . 1 . . . . 392 THR CA . 16800 1 162 . 1 1 35 35 THR CB C 13 69.871 0.272 . 1 . . . . 392 THR CB . 16800 1 163 . 1 1 35 35 THR N N 15 113.045 0.098 . 1 . . . . 392 THR N . 16800 1 164 . 1 1 36 36 ALA H H 1 8.196 0.007 . 1 . . . . 393 ALA H . 16800 1 165 . 1 1 36 36 ALA C C 13 177.769 0.107 . 1 . . . . 393 ALA CO . 16800 1 166 . 1 1 36 36 ALA CA C 13 53.010 0.272 . 1 . . . . 393 ALA CA . 16800 1 167 . 1 1 36 36 ALA CB C 13 19.033 0.272 . 1 . . . . 393 ALA CB . 16800 1 168 . 1 1 36 36 ALA N N 15 125.333 0.098 . 1 . . . . 393 ALA N . 16800 1 169 . 1 1 37 37 THR H H 1 7.916 0.007 . 1 . . . . 394 THR H . 16800 1 170 . 1 1 37 37 THR C C 13 173.995 0.107 . 1 . . . . 394 THR CO . 16800 1 171 . 1 1 37 37 THR CA C 13 61.568 0.272 . 1 . . . . 394 THR CA . 16800 1 172 . 1 1 37 37 THR CB C 13 70.127 0.272 . 1 . . . . 394 THR CB . 16800 1 173 . 1 1 37 37 THR N N 15 111.187 0.098 . 1 . . . . 394 THR N . 16800 1 174 . 1 1 38 38 ALA H H 1 8.026 0.007 . 1 . . . . 395 ALA H . 16800 1 175 . 1 1 38 38 ALA C C 13 176.972 0.107 . 1 . . . . 395 ALA CO . 16800 1 176 . 1 1 38 38 ALA CA C 13 52.371 0.272 . 1 . . . . 395 ALA CA . 16800 1 177 . 1 1 38 38 ALA CB C 13 19.288 0.272 . 1 . . . . 395 ALA CB . 16800 1 178 . 1 1 38 38 ALA N N 15 125.541 0.098 . 1 . . . . 395 ALA N . 16800 1 179 . 1 1 39 39 SER H H 1 8.163 0.007 . 1 . . . . 396 SER H . 16800 1 180 . 1 1 39 39 SER C C 13 175.519 0.107 . 1 . . . . 396 SER CO . 16800 1 181 . 1 1 39 39 SER CA C 13 56.076 0.272 . 1 . . . . 396 SER CA . 16800 1 182 . 1 1 39 39 SER CB C 13 63.868 0.272 . 1 . . . . 396 SER CB . 16800 1 183 . 1 1 39 39 SER N N 15 115.272 0.098 . 1 . . . . 396 SER N . 16800 1 184 . 1 1 40 40 PRO C C 13 176.339 0.107 . 1 . . . . 397 PRO CO . 16800 1 185 . 1 1 40 40 PRO CA C 13 63.740 0.272 . 1 . . . . 397 PRO CA . 16800 1 186 . 1 1 40 40 PRO CB C 13 31.806 0.272 . 1 . . . . 397 PRO CB . 16800 1 187 . 1 1 41 41 ASP H H 1 8.270 0.007 . 1 . . . . 398 ASP H . 16800 1 188 . 1 1 41 41 ASP C C 13 175.519 0.107 . 1 . . . . 398 ASP CO . 16800 1 189 . 1 1 41 41 ASP CA C 13 54.160 0.272 . 1 . . . . 398 ASP CA . 16800 1 190 . 1 1 41 41 ASP CB C 13 41.003 0.272 . 1 . . . . 398 ASP CB . 16800 1 191 . 1 1 41 41 ASP N N 15 118.643 0.098 . 1 . . . . 398 ASP N . 16800 1 192 . 1 1 42 42 GLN H H 1 8.014 0.007 . 1 . . . . 399 GLN H . 16800 1 193 . 1 1 42 42 GLN C C 13 173.878 0.107 . 1 . . . . 399 GLN CO . 16800 1 194 . 1 1 42 42 GLN CA C 13 53.521 0.272 . 1 . . . . 399 GLN CA . 16800 1 195 . 1 1 42 42 GLN CB C 13 29.507 0.272 . 1 . . . . 399 GLN CB . 16800 1 196 . 1 1 42 42 GLN N N 15 120.299 0.098 . 1 . . . . 399 GLN N . 16800 1 197 . 1 1 43 43 PRO C C 13 176.644 0.107 . 1 . . . . 400 PRO CO . 16800 1 198 . 1 1 43 43 PRO CA C 13 63.485 0.272 . 1 . . . . 400 PRO CA . 16800 1 199 . 1 1 43 43 PRO CB C 13 32.062 0.272 . 1 . . . . 400 PRO CB . 16800 1 200 . 1 1 44 44 SER H H 1 8.311 0.007 . 1 . . . . 401 SER H . 16800 1 201 . 1 1 44 44 SER C C 13 174.229 0.107 . 1 . . . . 401 SER CO . 16800 1 202 . 1 1 44 44 SER CA C 13 58.120 0.272 . 1 . . . . 401 SER CA . 16800 1 203 . 1 1 44 44 SER CB C 13 64.251 0.272 . 1 . . . . 401 SER CB . 16800 1 204 . 1 1 44 44 SER N N 15 115.199 0.098 . 1 . . . . 401 SER N . 16800 1 205 . 1 1 45 45 ASP H H 1 8.408 0.007 . 1 . . . . 402 ASP H . 16800 1 206 . 1 1 45 45 ASP C C 13 175.988 0.107 . 1 . . . . 402 ASP CO . 16800 1 207 . 1 1 45 45 ASP CA C 13 54.288 0.272 . 1 . . . . 402 ASP CA . 16800 1 208 . 1 1 45 45 ASP CB C 13 41.514 0.272 . 1 . . . . 402 ASP CB . 16800 1 209 . 1 1 45 45 ASP N N 15 122.333 0.098 . 1 . . . . 402 ASP N . 16800 1 210 . 1 1 46 46 ASP H H 1 8.350 0.007 . 1 . . . . 403 ASP H . 16800 1 211 . 1 1 46 46 ASP C C 13 177.043 0.107 . 1 . . . . 403 ASP CO . 16800 1 212 . 1 1 46 46 ASP CA C 13 54.543 0.272 . 1 . . . . 403 ASP CA . 16800 1 213 . 1 1 46 46 ASP CB C 13 41.131 0.272 . 1 . . . . 403 ASP CB . 16800 1 214 . 1 1 46 46 ASP N N 15 120.702 0.098 . 1 . . . . 403 ASP N . 16800 1 215 . 1 1 47 47 GLY H H 1 8.448 0.007 . 1 . . . . 404 GLY H . 16800 1 216 . 1 1 47 47 GLY C C 13 174.159 0.107 . 1 . . . . 404 GLY CO . 16800 1 217 . 1 1 47 47 GLY CA C 13 45.602 0.272 . 1 . . . . 404 GLY CA . 16800 1 218 . 1 1 47 47 GLY N N 15 108.890 0.098 . 1 . . . . 404 GLY N . 16800 1 219 . 1 1 48 48 ASP H H 1 8.258 0.007 . 1 . . . . 405 ASP H . 16800 1 220 . 1 1 48 48 ASP C C 13 176.363 0.107 . 1 . . . . 405 ASP CO . 16800 1 221 . 1 1 48 48 ASP CA C 13 54.288 0.272 . 1 . . . . 405 ASP CA . 16800 1 222 . 1 1 48 48 ASP CB C 13 41.514 0.272 . 1 . . . . 405 ASP CB . 16800 1 223 . 1 1 48 48 ASP N N 15 120.268 0.098 . 1 . . . . 405 ASP N . 16800 1 224 . 1 1 49 49 ALA H H 1 8.299 0.007 . 1 . . . . 406 ALA H . 16800 1 225 . 1 1 49 49 ALA C C 13 178.496 0.107 . 1 . . . . 406 ALA CO . 16800 1 226 . 1 1 49 49 ALA CA C 13 53.266 0.272 . 1 . . . . 406 ALA CA . 16800 1 227 . 1 1 49 49 ALA CB C 13 18.777 0.272 . 1 . . . . 406 ALA CB . 16800 1 228 . 1 1 49 49 ALA N N 15 124.697 0.098 . 1 . . . . 406 ALA N . 16800 1 229 . 1 1 50 50 GLY H H 1 8.462 0.007 . 1 . . . . 407 GLY H . 16800 1 230 . 1 1 50 50 GLY CA C 13 45.602 0.272 . 1 . . . . 407 GLY CA . 16800 1 231 . 1 1 50 50 GLY N N 15 107.261 0.098 . 1 . . . . 407 GLY N . 16800 1 232 . 1 1 51 51 SER H H 1 8.107 0.007 . 1 . . . . 408 SER H . 16800 1 233 . 1 1 51 51 SER C C 13 174.628 0.107 . 1 . . . . 408 SER CO . 16800 1 234 . 1 1 51 51 SER CA C 13 58.886 0.272 . 1 . . . . 408 SER CA . 16800 1 235 . 1 1 51 51 SER CB C 13 63.996 0.272 . 1 . . . . 408 SER CB . 16800 1 236 . 1 1 51 51 SER N N 15 114.964 0.098 . 1 . . . . 408 SER N . 16800 1 237 . 1 1 52 52 ASP H H 1 8.462 0.007 . 1 . . . . 409 ASP H . 16800 1 238 . 1 1 52 52 ASP C C 13 176.668 0.107 . 1 . . . . 409 ASP CO . 16800 1 239 . 1 1 52 52 ASP CA C 13 54.671 0.272 . 1 . . . . 409 ASP CA . 16800 1 240 . 1 1 52 52 ASP CB C 13 40.748 0.272 . 1 . . . . 409 ASP CB . 16800 1 241 . 1 1 52 52 ASP N N 15 122.226 0.098 . 1 . . . . 409 ASP N . 16800 1 242 . 1 1 53 53 VAL H H 1 7.999 0.007 . 1 . . . . 410 VAL H . 16800 1 243 . 1 1 53 53 VAL C C 13 177.019 0.107 . 1 . . . . 410 VAL CO . 16800 1 244 . 1 1 53 53 VAL CA C 13 63.740 0.272 . 1 . . . . 410 VAL CA . 16800 1 245 . 1 1 53 53 VAL CB C 13 32.317 0.272 . 1 . . . . 410 VAL CB . 16800 1 246 . 1 1 53 53 VAL N N 15 119.340 0.098 . 1 . . . . 410 VAL N . 16800 1 247 . 1 1 54 54 GLU H H 1 8.408 0.007 . 1 . . . . 411 GLU H . 16800 1 248 . 1 1 54 54 GLU C C 13 177.348 0.107 . 1 . . . . 411 GLU CO . 16800 1 249 . 1 1 54 54 GLU CA C 13 57.864 0.272 . 1 . . . . 411 GLU CA . 16800 1 250 . 1 1 54 54 GLU CB C 13 29.763 0.272 . 1 . . . . 411 GLU CB . 16800 1 251 . 1 1 54 54 GLU N N 15 122.253 0.098 . 1 . . . . 411 GLU N . 16800 1 252 . 1 1 55 55 SER H H 1 8.108 0.007 . 1 . . . . 412 SER H . 16800 1 253 . 1 1 55 55 SER C C 13 174.909 0.107 . 1 . . . . 412 SER CO . 16800 1 254 . 1 1 55 55 SER CA C 13 59.397 0.272 . 1 . . . . 412 SER CA . 16800 1 255 . 1 1 55 55 SER CB C 13 63.740 0.272 . 1 . . . . 412 SER CB . 16800 1 256 . 1 1 55 55 SER N N 15 115.373 0.098 . 1 . . . . 412 SER N . 16800 1 257 . 1 1 56 56 TYR H H 1 7.999 0.007 . 1 . . . . 413 TYR H . 16800 1 258 . 1 1 56 56 TYR C C 13 176.386 0.107 . 1 . . . . 413 TYR CO . 16800 1 259 . 1 1 56 56 TYR CA C 13 58.631 0.272 . 1 . . . . 413 TYR CA . 16800 1 260 . 1 1 56 56 TYR CB C 13 38.321 0.272 . 1 . . . . 413 TYR CB . 16800 1 261 . 1 1 56 56 TYR N N 15 121.100 0.098 . 1 . . . . 413 TYR N . 16800 1 262 . 1 1 57 57 SER H H 1 8.046 0.007 . 1 . . . . 414 SER H . 16800 1 263 . 1 1 57 57 SER C C 13 174.276 0.107 . 1 . . . . 414 SER CO . 16800 1 264 . 1 1 57 57 SER CA C 13 58.886 0.272 . 1 . . . . 414 SER CA . 16800 1 265 . 1 1 57 57 SER CB C 13 63.874 0.272 . 1 . . . . 414 SER CB . 16800 1 266 . 1 1 57 57 SER N N 15 115.136 0.098 . 1 . . . . 414 SER N . 16800 1 267 . 1 1 58 58 SER H H 1 7.986 0.007 . 1 . . . . 415 SER H . 16800 1 268 . 1 1 58 58 SER C C 13 173.715 0.107 . 1 . . . . 415 SER CO . 16800 1 269 . 1 1 58 58 SER CA C 13 58.375 0.272 . 1 . . . . 415 SER CA . 16800 1 270 . 1 1 58 58 SER CB C 13 63.996 0.272 . 1 . . . . 415 SER CB . 16800 1 271 . 1 1 58 58 SER N N 15 116.572 0.098 . 1 . . . . 415 SER N . 16800 1 272 . 1 1 59 59 MET H H 1 7.986 0.007 . 1 . . . . 416 MET H . 16800 1 273 . 1 1 59 59 MET CA C 13 53.266 0.272 . 1 . . . . 416 MET CA . 16800 1 274 . 1 1 59 59 MET CB C 13 32.573 0.272 . 1 . . . . 416 MET CB . 16800 1 275 . 1 1 59 59 MET N N 15 121.883 0.098 . 1 . . . . 416 MET N . 16800 1 276 . 1 1 61 61 PRO C C 13 176.597 0.107 . 1 . . . . 418 PRO CO . 16800 1 277 . 1 1 61 61 PRO CA C 13 62.974 0.272 . 1 . . . . 418 PRO CA . 16800 1 278 . 1 1 61 61 PRO CB C 13 31.040 0.272 . 1 . . . . 418 PRO CB . 16800 1 279 . 1 1 62 62 LEU H H 1 7.986 0.007 . 1 . . . . 419 LEU H . 16800 1 280 . 1 1 62 62 LEU C C 13 177.254 0.107 . 1 . . . . 419 LEU CO . 16800 1 281 . 1 1 62 62 LEU CA C 13 55.310 0.272 . 1 . . . . 419 LEU CA . 16800 1 282 . 1 1 62 62 LEU CB C 13 42.792 0.272 . 1 . . . . 419 LEU CB . 16800 1 283 . 1 1 62 62 LEU N N 15 121.544 0.098 . 1 . . . . 419 LEU N . 16800 1 284 . 1 1 63 63 GLU H H 1 8.285 0.007 . 1 . . . . 420 GLU H . 16800 1 285 . 1 1 63 63 GLU C C 13 176.433 0.107 . 1 . . . . 420 GLU CO . 16800 1 286 . 1 1 63 63 GLU CA C 13 56.587 0.272 . 1 . . . . 420 GLU CA . 16800 1 287 . 1 1 63 63 GLU CB C 13 30.529 0.272 . 1 . . . . 420 GLU CB . 16800 1 288 . 1 1 63 63 GLU N N 15 120.100 0.098 . 1 . . . . 420 GLU N . 16800 1 289 . 1 1 64 64 GLY H H 1 8.163 0.007 . 1 . . . . 421 GLY H . 16800 1 290 . 1 1 64 64 GLY C C 13 173.198 0.107 . 1 . . . . 421 GLY CO . 16800 1 291 . 1 1 64 64 GLY CA C 13 44.835 0.272 . 1 . . . . 421 GLY CA . 16800 1 292 . 1 1 64 64 GLY N N 15 108.780 0.098 . 1 . . . . 421 GLY N . 16800 1 293 . 1 1 65 65 GLU H H 1 8.224 0.007 . 1 . . . . 422 GLU H . 16800 1 294 . 1 1 65 65 GLU C C 13 174.816 0.107 . 1 . . . . 422 GLU CO . 16800 1 295 . 1 1 65 65 GLU CA C 13 54.167 0.272 . 1 . . . . 422 GLU CA . 16800 1 296 . 1 1 65 65 GLU CB C 13 30.018 0.272 . 1 . . . . 422 GLU CB . 16800 1 297 . 1 1 65 65 GLU N N 15 120.711 0.098 . 1 . . . . 422 GLU N . 16800 1 298 . 1 1 66 66 PRO C C 13 177.160 0.107 . 1 . . . . 423 PRO CO . 16800 1 299 . 1 1 66 66 PRO CA C 13 63.740 0.272 . 1 . . . . 423 PRO CA . 16800 1 300 . 1 1 66 66 PRO CB C 13 31.806 0.272 . 1 . . . . 423 PRO CB . 16800 1 301 . 1 1 67 67 GLY H H 1 8.258 0.007 . 1 . . . . 424 GLY H . 16800 1 302 . 1 1 67 67 GLY C C 13 173.315 0.107 . 1 . . . . 424 GLY CO . 16800 1 303 . 1 1 67 67 GLY CA C 13 44.835 0.272 . 1 . . . . 424 GLY CA . 16800 1 304 . 1 1 67 67 GLY N N 15 108.177 0.098 . 1 . . . . 424 GLY N . 16800 1 305 . 1 1 68 68 ASP H H 1 8.068 0.007 . 1 . . . . 425 ASP H . 16800 1 306 . 1 1 68 68 ASP C C 13 174.863 0.107 . 1 . . . . 425 ASP CO . 16800 1 307 . 1 1 68 68 ASP CA C 13 52.499 0.272 . 1 . . . . 425 ASP CA . 16800 1 308 . 1 1 68 68 ASP CB C 13 41.141 0.272 . 1 . . . . 425 ASP CB . 16800 1 309 . 1 1 68 68 ASP N N 15 120.936 0.098 . 1 . . . . 425 ASP N . 16800 1 310 . 1 1 69 69 PRO C C 13 176.597 0.107 . 1 . . . . 426 PRO CO . 16800 1 311 . 1 1 69 69 PRO CA C 13 63.740 0.272 . 1 . . . . 426 PRO CA . 16800 1 312 . 1 1 69 69 PRO CB C 13 31.806 0.272 . 1 . . . . 426 PRO CB . 16800 1 313 . 1 1 70 70 ASP H H 1 8.422 0.007 . 1 . . . . 427 ASP H . 16800 1 314 . 1 1 70 70 ASP C C 13 176.597 0.107 . 1 . . . . 427 ASP CO . 16800 1 315 . 1 1 70 70 ASP CA C 13 54.288 0.272 . 1 . . . . 427 ASP CA . 16800 1 316 . 1 1 70 70 ASP CB C 13 41.003 0.272 . 1 . . . . 427 ASP CB . 16800 1 317 . 1 1 70 70 ASP N N 15 119.595 0.098 . 1 . . . . 427 ASP N . 16800 1 318 . 1 1 71 71 LEU H H 1 8.065 0.007 . 1 . . . . 428 LEU H . 16800 1 319 . 1 1 71 71 LEU C C 13 177.699 0.107 . 1 . . . . 428 LEU CO . 16800 1 320 . 1 1 71 71 LEU CA C 13 55.436 0.272 . 1 . . . . 428 LEU CA . 16800 1 321 . 1 1 71 71 LEU CB C 13 41.770 0.272 . 1 . . . . 428 LEU CB . 16800 1 322 . 1 1 71 71 LEU N N 15 122.695 0.098 . 1 . . . . 428 LEU N . 16800 1 323 . 1 1 72 72 SER H H 1 8.265 0.007 . 1 . . . . 429 SER H . 16800 1 324 . 1 1 72 72 SER C C 13 174.651 0.107 . 1 . . . . 429 SER CO . 16800 1 325 . 1 1 72 72 SER CA C 13 59.269 0.272 . 1 . . . . 429 SER CA . 16800 1 326 . 1 1 72 72 SER CB C 13 63.996 0.272 . 1 . . . . 429 SER CB . 16800 1 327 . 1 1 72 72 SER N N 15 115.061 0.098 . 1 . . . . 429 SER N . 16800 1 328 . 1 1 73 73 ASP H H 1 8.217 0.007 . 1 . . . . 430 ASP H . 16800 1 329 . 1 1 73 73 ASP C C 13 177.066 0.107 . 1 . . . . 430 ASP CO . 16800 1 330 . 1 1 73 73 ASP CA C 13 54.543 0.272 . 1 . . . . 430 ASP CA . 16800 1 331 . 1 1 73 73 ASP CB C 13 41.131 0.272 . 1 . . . . 430 ASP CB . 16800 1 332 . 1 1 73 73 ASP N N 15 121.640 0.098 . 1 . . . . 430 ASP N . 16800 1 333 . 1 1 74 74 GLY H H 1 8.326 0.007 . 1 . . . . 431 GLY H . 16800 1 334 . 1 1 74 74 GLY C C 13 175.120 0.107 . 1 . . . . 431 GLY CO . 16800 1 335 . 1 1 74 74 GLY CA C 13 45.602 0.272 . 1 . . . . 431 GLY CA . 16800 1 336 . 1 1 74 74 GLY N N 15 108.714 0.098 . 1 . . . . 431 GLY N . 16800 1 337 . 1 1 75 75 SER H H 1 8.326 0.007 . 1 . . . . 432 SER H . 16800 1 338 . 1 1 75 75 SER C C 13 174.933 0.107 . 1 . . . . 432 SER CO . 16800 1 339 . 1 1 75 75 SER CA C 13 59.780 0.272 . 1 . . . . 432 SER CA . 16800 1 340 . 1 1 75 75 SER CB C 13 63.485 0.272 . 1 . . . . 432 SER CB . 16800 1 341 . 1 1 75 75 SER N N 15 116.178 0.098 . 1 . . . . 432 SER N . 16800 1 342 . 1 1 76 76 TRP H H 1 7.972 0.007 . 1 . . . . 433 TRP H . 16800 1 343 . 1 1 76 76 TRP C C 13 176.668 0.107 . 1 . . . . 433 TRP CO . 16800 1 344 . 1 1 76 76 TRP CA C 13 57.864 0.272 . 1 . . . . 433 TRP CA . 16800 1 345 . 1 1 76 76 TRP CB C 13 28.996 0.272 . 1 . . . . 433 TRP CB . 16800 1 346 . 1 1 76 76 TRP N N 15 121.763 0.098 . 1 . . . . 433 TRP N . 16800 1 347 . 1 1 77 77 SER H H 1 7.876 0.007 . 1 . . . . 434 SER H . 16800 1 348 . 1 1 77 77 SER C C 13 174.839 0.107 . 1 . . . . 434 SER CO . 16800 1 349 . 1 1 77 77 SER CA C 13 59.269 0.272 . 1 . . . . 434 SER CA . 16800 1 350 . 1 1 77 77 SER CB C 13 63.740 0.272 . 1 . . . . 434 SER CB . 16800 1 351 . 1 1 77 77 SER N N 15 115.576 0.098 . 1 . . . . 434 SER N . 16800 1 352 . 1 1 78 78 THR H H 1 7.904 0.007 . 1 . . . . 435 THR H . 16800 1 353 . 1 1 78 78 THR C C 13 174.886 0.107 . 1 . . . . 435 THR CO . 16800 1 354 . 1 1 78 78 THR CA C 13 62.718 0.272 . 1 . . . . 435 THR CA . 16800 1 355 . 1 1 78 78 THR CB C 13 69.744 0.272 . 1 . . . . 435 THR CB . 16800 1 356 . 1 1 78 78 THR N N 15 114.719 0.098 . 1 . . . . 435 THR N . 16800 1 357 . 1 1 79 79 VAL H H 1 7.850 0.007 . 1 . . . . 436 VAL H . 16800 1 358 . 1 1 79 79 VAL C C 13 176.222 0.107 . 1 . . . . 436 VAL CO . 16800 1 359 . 1 1 79 79 VAL CA C 13 63.229 0.272 . 1 . . . . 436 VAL CA . 16800 1 360 . 1 1 79 79 VAL CB C 13 32.573 0.272 . 1 . . . . 436 VAL CB . 16800 1 361 . 1 1 79 79 VAL N N 15 120.609 0.098 . 1 . . . . 436 VAL N . 16800 1 362 . 1 1 80 80 SER H H 1 8.095 0.007 . 1 . . . . 437 SER H . 16800 1 363 . 1 1 80 80 SER C C 13 174.979 0.107 . 1 . . . . 437 SER CO . 16800 1 364 . 1 1 80 80 SER CA C 13 58.631 0.272 . 1 . . . . 437 SER CA . 16800 1 365 . 1 1 80 80 SER CB C 13 63.996 0.272 . 1 . . . . 437 SER CB . 16800 1 366 . 1 1 80 80 SER N N 15 117.357 0.098 . 1 . . . . 437 SER N . 16800 1 367 . 1 1 81 81 GLU H H 1 8.449 0.007 . 1 . . . . 438 GLU H . 16800 1 368 . 1 1 81 81 GLU C C 13 177.066 0.107 . 1 . . . . 438 GLU CO . 16800 1 369 . 1 1 81 81 GLU CA C 13 57.609 0.272 . 1 . . . . 438 GLU CA . 16800 1 370 . 1 1 81 81 GLU CB C 13 30.018 0.272 . 1 . . . . 438 GLU CB . 16800 1 371 . 1 1 81 81 GLU N N 15 122.816 0.098 . 1 . . . . 438 GLU N . 16800 1 372 . 1 1 82 82 GLU H H 1 8.408 0.007 . 1 . . . . 439 GLU H . 16800 1 373 . 1 1 82 82 GLU C C 13 176.714 0.107 . 1 . . . . 439 GLU CO . 16800 1 374 . 1 1 82 82 GLU CA C 13 57.353 0.272 . 1 . . . . 439 GLU CA . 16800 1 375 . 1 1 82 82 GLU CB C 13 30.018 0.272 . 1 . . . . 439 GLU CB . 16800 1 376 . 1 1 82 82 GLU N N 15 120.342 0.098 . 1 . . . . 439 GLU N . 16800 1 377 . 1 1 83 83 ALA H H 1 8.176 0.007 . 1 . . . . 440 ALA H . 16800 1 378 . 1 1 83 83 ALA C C 13 177.723 0.107 . 1 . . . . 440 ALA CO . 16800 1 379 . 1 1 83 83 ALA CA C 13 52.883 0.272 . 1 . . . . 440 ALA CA . 16800 1 380 . 1 1 83 83 ALA CB C 13 18.777 0.272 . 1 . . . . 440 ALA CB . 16800 1 381 . 1 1 83 83 ALA N N 15 123.671 0.098 . 1 . . . . 440 ALA N . 16800 1 382 . 1 1 84 84 SER H H 1 7.952 0.007 . 1 . . . . 441 SER H . 16800 1 383 . 1 1 84 84 SER C C 13 175.167 0.107 . 1 . . . . 441 SER CO . 16800 1 384 . 1 1 84 84 SER CA C 13 59.142 0.272 . 1 . . . . 441 SER CA . 16800 1 385 . 1 1 84 84 SER CB C 13 63.996 0.272 . 1 . . . . 441 SER CB . 16800 1 386 . 1 1 84 84 SER N N 15 114.001 0.098 . 1 . . . . 441 SER N . 16800 1 387 . 1 1 85 85 GLU H H 1 8.694 0.007 . 1 . . . . 442 GLU H . 16800 1 388 . 1 1 85 85 GLU C C 13 176.949 0.107 . 1 . . . . 442 GLU CO . 16800 1 389 . 1 1 85 85 GLU CA C 13 58.886 0.272 . 1 . . . . 442 GLU CA . 16800 1 390 . 1 1 85 85 GLU CB C 13 29.763 0.272 . 1 . . . . 442 GLU CB . 16800 1 391 . 1 1 85 85 GLU N N 15 122.129 0.098 . 1 . . . . 442 GLU N . 16800 1 392 . 1 1 86 86 ASP H H 1 8.244 0.007 . 1 . . . . 443 ASP H . 16800 1 393 . 1 1 86 86 ASP C C 13 177.652 0.107 . 1 . . . . 443 ASP CO . 16800 1 394 . 1 1 86 86 ASP CA C 13 56.332 0.272 . 1 . . . . 443 ASP CA . 16800 1 395 . 1 1 86 86 ASP CB C 13 40.748 0.272 . 1 . . . . 443 ASP CB . 16800 1 396 . 1 1 86 86 ASP N N 15 118.164 0.098 . 1 . . . . 443 ASP N . 16800 1 397 . 1 1 87 87 VAL H H 1 7.781 0.007 . 1 . . . . 444 VAL H . 16800 1 398 . 1 1 87 87 VAL C C 13 177.910 0.107 . 1 . . . . 444 VAL CO . 16800 1 399 . 1 1 87 87 VAL CA C 13 65.784 0.272 . 1 . . . . 444 VAL CA . 16800 1 400 . 1 1 87 87 VAL CB C 13 32.062 0.272 . 1 . . . . 444 VAL CB . 16800 1 401 . 1 1 87 87 VAL N N 15 120.011 0.098 . 1 . . . . 444 VAL N . 16800 1 402 . 1 1 88 88 VAL H H 1 7.904 0.007 . 1 . . . . 445 VAL H . 16800 1 403 . 1 1 88 88 VAL C C 13 178.473 0.107 . 1 . . . . 445 VAL CO . 16800 1 404 . 1 1 88 88 VAL CA C 13 66.295 0.272 . 1 . . . . 445 VAL CA . 16800 1 405 . 1 1 88 88 VAL CB C 13 31.806 0.272 . 1 . . . . 445 VAL CB . 16800 1 406 . 1 1 88 88 VAL N N 15 120.905 0.098 . 1 . . . . 445 VAL N . 16800 1 407 . 1 1 89 89 LEU H H 1 8.190 0.007 . 1 . . . . 446 LEU H . 16800 1 408 . 1 1 89 89 LEU C C 13 179.317 0.107 . 1 . . . . 446 LEU CO . 16800 1 409 . 1 1 89 89 LEU CA C 13 57.609 0.272 . 1 . . . . 446 LEU CA . 16800 1 410 . 1 1 89 89 LEU CB C 13 41.770 0.272 . 1 . . . . 446 LEU CB . 16800 1 411 . 1 1 89 89 LEU N N 15 120.366 0.098 . 1 . . . . 446 LEU N . 16800 1 412 . 1 1 90 90 GLN H H 1 8.149 0.007 . 1 . . . . 447 GLN H . 16800 1 413 . 1 1 90 90 GLN C C 13 177.910 0.107 . 1 . . . . 447 GLN CO . 16800 1 414 . 1 1 90 90 GLN CA C 13 58.375 0.272 . 1 . . . . 447 GLN CA . 16800 1 415 . 1 1 90 90 GLN CB C 13 28.485 0.272 . 1 . . . . 447 GLN CB . 16800 1 416 . 1 1 90 90 GLN N N 15 117.234 0.098 . 1 . . . . 447 GLN N . 16800 1 stop_ save_