data_6513 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6513 _Entry.Title ; NMR Structure of the nonstructural Protein 7 (nsP7) from the SARS Corona Virus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-02-18 _Entry.Accession_date 2005-02-18 _Entry.Last_release_date 2007-03-19 _Entry.Original_release_date 2007-03-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Wolfgang Peti . . . 6513 2 Torsten Herrmann . . . 6513 3 Maggie Johnson . . . 6513 4 Kurt Wuthrich . . . 6513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 504 6513 '13C chemical shifts' 323 6513 '15N chemical shifts' 75 6513 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 . . 2007-03-19 2005-02-18 original author . 6513 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6513 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16188992 _Citation.Full_citation . _Citation.Title 'Structural genomics of the SARS coronavirus: NMR structure of the protein nsp7' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Virol.' _Citation.Journal_name_full . _Citation.Journal_volume 79 _Citation.Journal_issue 20 _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 12905 _Citation.Page_last 12913 _Citation.Year 2005 _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 Wolfgang Peti . . . 6513 1 2 Maggie Johnson . . . 6513 1 3 Torsten Herrmann . . . 6513 1 4 B. Neuman . W. . 6513 1 5 M. Buchmeier . J. . 6513 1 6 M. Nelson . . . 6513 1 7 J. Joseph . . . 6513 1 8 R. Page . . . 6513 1 9 R. Stevens . C. . 6513 1 10 P. Kuhn . . . 6513 1 11 Kurt Wuthrich . . . 6513 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_nsp7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_nsp7 _Assembly.Entry_ID 6513 _Assembly.ID 1 _Assembly.Name 'non structural protein 7' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6513 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'nsp7, monomer' 1 $nsp7 . . . native . . . . . 6513 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'non structural protein 7' system 6513 1 nsp7 abbreviation 6513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nsp7 _Entity.Sf_category entity _Entity.Sf_framecode nsp7 _Entity.Entry_ID 6513 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'non structural protein 7' _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 ; GHSKMSDVKCTSVVLLSVLQ QLRVESSSKLWAQCVQLHND ILLAKDTTEAFEKMVSLLSV LLSMQGAVDINRLCEEMLDN RATLQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _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 2015-01-28 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 16981 . nsp7 . . . . . 100.00 85 100.00 100.00 6.85e-52 . . . . 6513 1 2 no PDB 1YSY . "Nmr Structure Of The Nonstructural Protein 7 (Nsp7) From The Sars Coronavirus" . . . . . 100.00 85 100.00 100.00 6.85e-52 . . . . 6513 1 3 no PDB 2AHM . "Crystal Structure Of Sars-Cov Super Complex Of Non-Structural Proteins: The Hexadecamer" . . . . . 100.00 88 98.82 98.82 1.37e-50 . . . . 6513 1 4 no PDB 2KYS . "Nmr Structure Of The Sars Coronavirus Nonstructural Protein Nsp7 In Solution At Ph 6.5" . . . . . 100.00 85 100.00 100.00 6.85e-52 . . . . 6513 1 5 no DBJ BAC81346 . "polyprotein 1ab [SARS coronavirus TWH]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 6 no DBJ BAC81347 . "polyprotein 1a [SARS coronavirus TWH]" . . . . . 98.82 4382 98.81 98.81 1.27e-44 . . . . 6513 1 7 no DBJ BAC81360 . "polyprotein 1ab [SARS coronavirus TWJ]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 8 no DBJ BAC81361 . "polyprotein 1a [SARS coronavirus TWJ]" . . . . . 98.82 4382 98.81 98.81 1.27e-44 . . . . 6513 1 9 no DBJ BAC81374 . "polyprotein 1ab [SARS coronavirus TWK]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 10 no GB AAP13439 . "nonstructural polyprotein pp1a [SARS coronavirus Urbani]" . . . . . 98.82 4382 98.81 98.81 1.27e-44 . . . . 6513 1 11 no GB AAP13442 . "nonstructural polyprotein pp1ab [SARS coronavirus Urbani]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 12 no GB AAP13566 . "putative orf1ab polyprotein [SARS coronavirus CUHK-W1]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 13 no GB AAP13575 . "orf1a polyprotein [SARS coronavirus CUHK-W1]" . . . . . 98.82 4382 98.81 98.81 1.25e-44 . . . . 6513 1 14 no GB AAP30028 . "orf1ab [SARS coronavirus BJ01]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 15 no REF NP_828849 . "orf1ab polyprotein (pp1ab) [SARS coronavirus]" . . . . . 98.82 7073 98.81 98.81 2.95e-45 . . . . 6513 1 16 no REF NP_828850 . "orf1a polyprotein (pp1a) [SARS coronavirus]" . . . . . 98.82 4382 98.81 98.81 1.27e-44 . . . . 6513 1 17 no REF NP_828865 . "nsp7-pp1a/pp1ab [SARS coronavirus]" . . . . . 97.65 83 100.00 100.00 1.27e-49 . . . . 6513 1 18 no SP P0C6F5 . "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" . . . . . 98.82 4388 97.62 98.81 3.85e-44 . . . . 6513 1 19 no SP P0C6F8 . "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" . . . . . 98.82 4376 97.62 98.81 2.88e-44 . . . . 6513 1 20 no SP P0C6T7 . "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" . . . . . 98.82 4380 97.62 98.81 3.78e-44 . . . . 6513 1 21 no SP P0C6U8 . "RecName: Full=Replicase polyprotein 1a; Short=pp1a; AltName: Full=ORF1a polyprotein; Contains: RecName: Full=Non-structural pro" . . . . . 98.82 4382 98.81 98.81 1.27e-44 . . . . 6513 1 22 no SP P0C6V9 . "RecName: Full=Replicase polyprotein 1ab; Short=pp1ab; AltName: Full=ORF1ab polyprotein; Contains: RecName: Full=Host translatio" . . . . . 98.82 7079 97.62 98.81 9.54e-45 . . . . 6513 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'non structural protein 7' common 6513 1 nsp7 abbreviation 6513 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 . GLY . 6513 1 2 . HIS . 6513 1 3 . SER . 6513 1 4 . LYS . 6513 1 5 . MET . 6513 1 6 . SER . 6513 1 7 . ASP . 6513 1 8 . VAL . 6513 1 9 . LYS . 6513 1 10 . CYS . 6513 1 11 . THR . 6513 1 12 . SER . 6513 1 13 . VAL . 6513 1 14 . VAL . 6513 1 15 . LEU . 6513 1 16 . LEU . 6513 1 17 . SER . 6513 1 18 . VAL . 6513 1 19 . LEU . 6513 1 20 . GLN . 6513 1 21 . GLN . 6513 1 22 . LEU . 6513 1 23 . ARG . 6513 1 24 . VAL . 6513 1 25 . GLU . 6513 1 26 . SER . 6513 1 27 . SER . 6513 1 28 . SER . 6513 1 29 . LYS . 6513 1 30 . LEU . 6513 1 31 . TRP . 6513 1 32 . ALA . 6513 1 33 . GLN . 6513 1 34 . CYS . 6513 1 35 . VAL . 6513 1 36 . GLN . 6513 1 37 . LEU . 6513 1 38 . HIS . 6513 1 39 . ASN . 6513 1 40 . ASP . 6513 1 41 . ILE . 6513 1 42 . LEU . 6513 1 43 . LEU . 6513 1 44 . ALA . 6513 1 45 . LYS . 6513 1 46 . ASP . 6513 1 47 . THR . 6513 1 48 . THR . 6513 1 49 . GLU . 6513 1 50 . ALA . 6513 1 51 . PHE . 6513 1 52 . GLU . 6513 1 53 . LYS . 6513 1 54 . MET . 6513 1 55 . VAL . 6513 1 56 . SER . 6513 1 57 . LEU . 6513 1 58 . LEU . 6513 1 59 . SER . 6513 1 60 . VAL . 6513 1 61 . LEU . 6513 1 62 . LEU . 6513 1 63 . SER . 6513 1 64 . MET . 6513 1 65 . GLN . 6513 1 66 . GLY . 6513 1 67 . ALA . 6513 1 68 . VAL . 6513 1 69 . ASP . 6513 1 70 . ILE . 6513 1 71 . ASN . 6513 1 72 . ARG . 6513 1 73 . LEU . 6513 1 74 . CYS . 6513 1 75 . GLU . 6513 1 76 . GLU . 6513 1 77 . MET . 6513 1 78 . LEU . 6513 1 79 . ASP . 6513 1 80 . ASN . 6513 1 81 . ARG . 6513 1 82 . ALA . 6513 1 83 . THR . 6513 1 84 . LEU . 6513 1 85 . GLN . 6513 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 . GLY 1 1 6513 1 . HIS 2 2 6513 1 . SER 3 3 6513 1 . LYS 4 4 6513 1 . MET 5 5 6513 1 . SER 6 6 6513 1 . ASP 7 7 6513 1 . VAL 8 8 6513 1 . LYS 9 9 6513 1 . CYS 10 10 6513 1 . THR 11 11 6513 1 . SER 12 12 6513 1 . VAL 13 13 6513 1 . VAL 14 14 6513 1 . LEU 15 15 6513 1 . LEU 16 16 6513 1 . SER 17 17 6513 1 . VAL 18 18 6513 1 . LEU 19 19 6513 1 . GLN 20 20 6513 1 . GLN 21 21 6513 1 . LEU 22 22 6513 1 . ARG 23 23 6513 1 . VAL 24 24 6513 1 . GLU 25 25 6513 1 . SER 26 26 6513 1 . SER 27 27 6513 1 . SER 28 28 6513 1 . LYS 29 29 6513 1 . LEU 30 30 6513 1 . TRP 31 31 6513 1 . ALA 32 32 6513 1 . GLN 33 33 6513 1 . CYS 34 34 6513 1 . VAL 35 35 6513 1 . GLN 36 36 6513 1 . LEU 37 37 6513 1 . HIS 38 38 6513 1 . ASN 39 39 6513 1 . ASP 40 40 6513 1 . ILE 41 41 6513 1 . LEU 42 42 6513 1 . LEU 43 43 6513 1 . ALA 44 44 6513 1 . LYS 45 45 6513 1 . ASP 46 46 6513 1 . THR 47 47 6513 1 . THR 48 48 6513 1 . GLU 49 49 6513 1 . ALA 50 50 6513 1 . PHE 51 51 6513 1 . GLU 52 52 6513 1 . LYS 53 53 6513 1 . MET 54 54 6513 1 . VAL 55 55 6513 1 . SER 56 56 6513 1 . LEU 57 57 6513 1 . LEU 58 58 6513 1 . SER 59 59 6513 1 . VAL 60 60 6513 1 . LEU 61 61 6513 1 . LEU 62 62 6513 1 . SER 63 63 6513 1 . MET 64 64 6513 1 . GLN 65 65 6513 1 . GLY 66 66 6513 1 . ALA 67 67 6513 1 . VAL 68 68 6513 1 . ASP 69 69 6513 1 . ILE 70 70 6513 1 . ASN 71 71 6513 1 . ARG 72 72 6513 1 . LEU 73 73 6513 1 . CYS 74 74 6513 1 . GLU 75 75 6513 1 . GLU 76 76 6513 1 . MET 77 77 6513 1 . LEU 78 78 6513 1 . ASP 79 79 6513 1 . ASN 80 80 6513 1 . ARG 81 81 6513 1 . ALA 82 82 6513 1 . THR 83 83 6513 1 . LEU 84 84 6513 1 . GLN 85 85 6513 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 6513 _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 $nsp7 . . . . 'SARS corona virus' 'corona virus' . . Viruses . SARS 'corona virus' . . . . . . . . . . . . . . . . . . . . . 6513 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 6513 _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 $nsp7 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample1 _Sample.Sf_category sample _Sample.Sf_framecode sample1 _Sample.Entry_ID 6513 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'non structural protein 7' [U-15N] . . 1 $nsp7 . . 2.3 . . mM . . . . 6513 1 2 DTT . . . . . . . 5 . . mM . . . . 6513 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 6513 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'non structural protein 7' '[U-13C; U-15N]' . . 1 $nsp7 . . 3.2 . . mM . . . . 6513 2 2 DTT . . . . . . . 5 . . mM . . . . 6513 2 stop_ save_ save_sample3 _Sample.Sf_category sample _Sample.Sf_framecode sample3 _Sample.Entry_ID 6513 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'non structural protein 7' . . . 1 $nsp7 . . 1 . . mM . . . . 6513 3 2 DTT . . . . . . . 5 . . mM . . . . 6513 3 stop_ save_ ####################### # Sample conditions # ####################### save_cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond1 _Sample_condition_list.Entry_ID 6513 _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 7.8 0.2 pH 6513 1 temperature 298 0.2 K 6513 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6513 _Software.ID 1 _Software.Name CARA _Software.Version 0.9 _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6513 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6513 _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 NMR_spectrometer_1 BRUKER AVANCE . 600 . . . 6513 1 2 NMR_spectrometer_2 BRUKER AVANCE . 900 . . . 6513 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 6513 _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 1h15nhsqc . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 2 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 3 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 4 CBCACONH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 5 '15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 6 '13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 7 'HCCH TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6513 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 1h15nhsqc _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNCA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNCACB _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name CBCACONH _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '13C NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 6513 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name 'HCCH TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6513 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6513 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6513 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6513 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_chemical_shifts_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_set_1 _Assigned_chem_shift_list.Entry_ID 6513 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample1 . 6513 1 . . 2 $sample2 . 6513 1 . . 3 $sample3 . 6513 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 4 4 LYS CA C 13 56.416 0.06 . . . . . . . . . . 6513 1 2 . 1 1 4 4 LYS HA H 1 4.280 0.02 . . . . . . . . . . 6513 1 3 . 1 1 4 4 LYS CB C 13 32.833 0.06 . . . . . . . . . . 6513 1 4 . 1 1 4 4 LYS HB2 H 1 1.792 0.02 . . . . . . . . . . 6513 1 5 . 1 1 4 4 LYS HB3 H 1 1.691 0.02 . . . . . . . . . . 6513 1 6 . 1 1 4 4 LYS CG C 13 24.747 0.06 . . . . . . . . . . 6513 1 7 . 1 1 4 4 LYS HG2 H 1 1.363 0.02 . . . . . . . . . . 6513 1 8 . 1 1 4 4 LYS CD C 13 29.014 0.06 . . . . . . . . . . 6513 1 9 . 1 1 4 4 LYS HD2 H 1 1.605 0.02 . . . . . . . . . . 6513 1 10 . 1 1 4 4 LYS CE C 13 42.042 0.06 . . . . . . . . . . 6513 1 11 . 1 1 4 4 LYS HE2 H 1 2.923 0.02 . . . . . . . . . . 6513 1 12 . 1 1 5 5 MET CA C 13 55.743 0.06 . . . . . . . . . . 6513 1 13 . 1 1 5 5 MET HA H 1 4.395 0.02 . . . . . . . . . . 6513 1 14 . 1 1 5 5 MET CB C 13 32.833 0.06 . . . . . . . . . . 6513 1 15 . 1 1 5 5 MET HB2 H 1 2.033 0.02 . . . . . . . . . . 6513 1 16 . 1 1 5 5 MET HB3 H 1 1.934 0.02 . . . . . . . . . . 6513 1 17 . 1 1 5 5 MET CG C 13 31.934 0.06 . . . . . . . . . . 6513 1 18 . 1 1 5 5 MET HG2 H 1 2.543 0.02 . . . . . . . . . . 6513 1 19 . 1 1 5 5 MET HG3 H 1 2.470 0.02 . . . . . . . . . . 6513 1 20 . 1 1 6 6 SER N N 15 121.424 0.03 . . . . . . . . . . 6513 1 21 . 1 1 6 6 SER H H 1 8.466 0.02 . . . . . . . . . . 6513 1 22 . 1 1 6 6 SER CA C 13 58.438 0.06 . . . . . . . . . . 6513 1 23 . 1 1 6 6 SER HA H 1 4.342 0.02 . . . . . . . . . . 6513 1 24 . 1 1 6 6 SER CB C 13 63.828 0.06 . . . . . . . . . . 6513 1 25 . 1 1 6 6 SER HB2 H 1 3.835 0.02 . . . . . . . . . . 6513 1 26 . 1 1 6 6 SER HB3 H 1 3.757 0.02 . . . . . . . . . . 6513 1 27 . 1 1 6 6 SER C C 13 174.086 0.06 . . . . . . . . . . 6513 1 28 . 1 1 7 7 ASP N N 15 122.449 0.03 . . . . . . . . . . 6513 1 29 . 1 1 7 7 ASP H H 1 8.227 0.02 . . . . . . . . . . 6513 1 30 . 1 1 7 7 ASP CA C 13 54.170 0.06 . . . . . . . . . . 6513 1 31 . 1 1 7 7 ASP HA H 1 4.573 0.02 . . . . . . . . . . 6513 1 32 . 1 1 7 7 ASP CB C 13 41.143 0.06 . . . . . . . . . . 6513 1 33 . 1 1 7 7 ASP HB2 H 1 2.649 0.02 . . . . . . . . . . 6513 1 34 . 1 1 7 7 ASP HB3 H 1 2.548 0.02 . . . . . . . . . . 6513 1 35 . 1 1 7 7 ASP C C 13 176.007 0.06 . . . . . . . . . . 6513 1 36 . 1 1 8 8 VAL N N 15 120.243 0.03 . . . . . . . . . . 6513 1 37 . 1 1 8 8 VAL H H 1 7.939 0.02 . . . . . . . . . . 6513 1 38 . 1 1 8 8 VAL CA C 13 62.481 0.06 . . . . . . . . . . 6513 1 39 . 1 1 8 8 VAL HA H 1 4.015 0.02 . . . . . . . . . . 6513 1 40 . 1 1 8 8 VAL CB C 13 32.383 0.06 . . . . . . . . . . 6513 1 41 . 1 1 8 8 VAL HB H 1 2.043 0.02 . . . . . . . . . . 6513 1 42 . 1 1 8 8 VAL HG11 H 1 0.885 0.02 . . . . . . . . . . 6513 1 43 . 1 1 8 8 VAL HG12 H 1 0.885 0.02 . . . . . . . . . . 6513 1 44 . 1 1 8 8 VAL HG13 H 1 0.885 0.02 . . . . . . . . . . 6513 1 45 . 1 1 8 8 VAL HG21 H 1 0.882 0.02 . . . . . . . . . . 6513 1 46 . 1 1 8 8 VAL HG22 H 1 0.882 0.02 . . . . . . . . . . 6513 1 47 . 1 1 8 8 VAL HG23 H 1 0.882 0.02 . . . . . . . . . . 6513 1 48 . 1 1 8 8 VAL CG1 C 13 20.704 0.06 . . . . . . . . . . 6513 1 49 . 1 1 8 8 VAL CG2 C 13 21.378 0.06 . . . . . . . . . . 6513 1 50 . 1 1 8 8 VAL C C 13 175.778 0.06 . . . . . . . . . . 6513 1 51 . 1 1 9 9 LYS N N 15 125.038 0.03 . . . . . . . . . . 6513 1 52 . 1 1 9 9 LYS H H 1 8.335 0.02 . . . . . . . . . . 6513 1 53 . 1 1 9 9 LYS CA C 13 55.743 0.06 . . . . . . . . . . 6513 1 54 . 1 1 9 9 LYS HA H 1 4.347 0.02 . . . . . . . . . . 6513 1 55 . 1 1 9 9 LYS CB C 13 33.057 0.06 . . . . . . . . . . 6513 1 56 . 1 1 9 9 LYS HB2 H 1 1.717 0.02 . . . . . . . . . . 6513 1 57 . 1 1 9 9 LYS CG C 13 24.747 0.06 . . . . . . . . . . 6513 1 58 . 1 1 9 9 LYS HG2 H 1 1.374 0.02 . . . . . . . . . . 6513 1 59 . 1 1 9 9 LYS HG3 H 1 1.319 0.02 . . . . . . . . . . 6513 1 60 . 1 1 9 9 LYS CD C 13 28.790 0.06 . . . . . . . . . . 6513 1 61 . 1 1 9 9 LYS HD2 H 1 1.596 0.02 . . . . . . . . . . 6513 1 62 . 1 1 9 9 LYS CE C 13 42.042 0.06 . . . . . . . . . . 6513 1 63 . 1 1 9 9 LYS HE2 H 1 2.913 0.02 . . . . . . . . . . 6513 1 64 . 1 1 10 10 CYS CA C 13 58.213 0.06 . . . . . . . . . . 6513 1 65 . 1 1 10 10 CYS HA H 1 4.508 0.02 . . . . . . . . . . 6513 1 66 . 1 1 10 10 CYS CB C 13 28.116 0.06 . . . . . . . . . . 6513 1 67 . 1 1 10 10 CYS HB2 H 1 2.829 0.02 . . . . . . . . . . 6513 1 68 . 1 1 10 10 CYS HB3 H 1 2.726 0.02 . . . . . . . . . . 6513 1 69 . 1 1 11 11 THR N N 15 118.760 0.03 . . . . . . . . . . 6513 1 70 . 1 1 11 11 THR H H 1 8.572 0.02 . . . . . . . . . . 6513 1 71 . 1 1 11 11 THR CA C 13 62.705 0.06 . . . . . . . . . . 6513 1 72 . 1 1 11 11 THR HA H 1 4.187 0.02 . . . . . . . . . . 6513 1 73 . 1 1 11 11 THR CB C 13 68.994 0.06 . . . . . . . . . . 6513 1 74 . 1 1 11 11 THR HB H 1 4.227 0.02 . . . . . . . . . . 6513 1 75 . 1 1 11 11 THR HG21 H 1 1.098 0.02 . . . . . . . . . . 6513 1 76 . 1 1 11 11 THR HG22 H 1 1.098 0.02 . . . . . . . . . . 6513 1 77 . 1 1 11 11 THR HG23 H 1 1.098 0.02 . . . . . . . . . . 6513 1 78 . 1 1 11 11 THR CG2 C 13 21.827 0.06 . . . . . . . . . . 6513 1 79 . 1 1 11 11 THR C C 13 174.287 0.06 . . . . . . . . . . 6513 1 80 . 1 1 12 12 SER N N 15 117.635 0.03 . . . . . . . . . . 6513 1 81 . 1 1 12 12 SER H H 1 7.717 0.02 . . . . . . . . . . 6513 1 82 . 1 1 12 12 SER CA C 13 56.416 0.06 . . . . . . . . . . 6513 1 83 . 1 1 12 12 SER HA H 1 4.618 0.02 . . . . . . . . . . 6513 1 84 . 1 1 12 12 SER HB2 H 1 3.062 0.02 . . . . . . . . . . 6513 1 85 . 1 1 12 12 SER HB3 H 1 2.997 0.02 . . . . . . . . . . 6513 1 86 . 1 1 13 13 VAL N N 15 126.864 0.03 . . . . . . . . . . 6513 1 87 . 1 1 13 13 VAL H H 1 8.420 0.02 . . . . . . . . . . 6513 1 88 . 1 1 13 13 VAL CA C 13 64.951 0.06 . . . . . . . . . . 6513 1 89 . 1 1 13 13 VAL HA H 1 3.211 0.02 . . . . . . . . . . 6513 1 90 . 1 1 13 13 VAL CB C 13 31.485 0.06 . . . . . . . . . . 6513 1 91 . 1 1 13 13 VAL HB H 1 2.089 0.02 . . . . . . . . . . 6513 1 92 . 1 1 13 13 VAL HG11 H 1 0.980 0.02 . . . . . . . . . . 6513 1 93 . 1 1 13 13 VAL HG12 H 1 0.980 0.02 . . . . . . . . . . 6513 1 94 . 1 1 13 13 VAL HG13 H 1 0.980 0.02 . . . . . . . . . . 6513 1 95 . 1 1 13 13 VAL HG21 H 1 0.934 0.02 . . . . . . . . . . 6513 1 96 . 1 1 13 13 VAL HG22 H 1 0.934 0.02 . . . . . . . . . . 6513 1 97 . 1 1 13 13 VAL HG23 H 1 0.934 0.02 . . . . . . . . . . 6513 1 98 . 1 1 13 13 VAL CG1 C 13 20.929 0.06 . . . . . . . . . . 6513 1 99 . 1 1 13 13 VAL CG2 C 13 21.153 0.06 . . . . . . . . . . 6513 1 100 . 1 1 13 13 VAL C C 13 178.396 0.06 . . . . . . . . . . 6513 1 101 . 1 1 14 14 VAL N N 15 122.670 0.03 . . . . . . . . . . 6513 1 102 . 1 1 14 14 VAL H H 1 8.046 0.02 . . . . . . . . . . 6513 1 103 . 1 1 14 14 VAL CA C 13 65.625 0.06 . . . . . . . . . . 6513 1 104 . 1 1 14 14 VAL HA H 1 3.722 0.02 . . . . . . . . . . 6513 1 105 . 1 1 14 14 VAL CB C 13 31.036 0.06 . . . . . . . . . . 6513 1 106 . 1 1 14 14 VAL HB H 1 1.829 0.02 . . . . . . . . . . 6513 1 107 . 1 1 14 14 VAL HG11 H 1 0.863 0.02 . . . . . . . . . . 6513 1 108 . 1 1 14 14 VAL HG12 H 1 0.863 0.02 . . . . . . . . . . 6513 1 109 . 1 1 14 14 VAL HG13 H 1 0.863 0.02 . . . . . . . . . . 6513 1 110 . 1 1 14 14 VAL HG21 H 1 0.732 0.02 . . . . . . . . . . 6513 1 111 . 1 1 14 14 VAL HG22 H 1 0.732 0.02 . . . . . . . . . . 6513 1 112 . 1 1 14 14 VAL HG23 H 1 0.732 0.02 . . . . . . . . . . 6513 1 113 . 1 1 14 14 VAL CG1 C 13 22.725 0.06 . . . . . . . . . . 6513 1 114 . 1 1 14 14 VAL CG2 C 13 22.052 0.06 . . . . . . . . . . 6513 1 115 . 1 1 14 14 VAL C C 13 177.775 0.06 . . . . . . . . . . 6513 1 116 . 1 1 15 15 LEU N N 15 121.870 0.03 . . . . . . . . . . 6513 1 117 . 1 1 15 15 LEU H H 1 7.953 0.02 . . . . . . . . . . 6513 1 118 . 1 1 15 15 LEU CA C 13 57.989 0.06 . . . . . . . . . . 6513 1 119 . 1 1 15 15 LEU HA H 1 3.665 0.02 . . . . . . . . . . 6513 1 120 . 1 1 15 15 LEU CB C 13 40.020 0.06 . . . . . . . . . . 6513 1 121 . 1 1 15 15 LEU HB2 H 1 1.447 0.02 . . . . . . . . . . 6513 1 122 . 1 1 15 15 LEU HB3 H 1 0.773 0.02 . . . . . . . . . . 6513 1 123 . 1 1 15 15 LEU CG C 13 26.319 0.06 . . . . . . . . . . 6513 1 124 . 1 1 15 15 LEU HG H 1 1.090 0.02 . . . . . . . . . . 6513 1 125 . 1 1 15 15 LEU HD11 H 1 0.518 0.02 . . . . . . . . . . 6513 1 126 . 1 1 15 15 LEU HD12 H 1 0.518 0.02 . . . . . . . . . . 6513 1 127 . 1 1 15 15 LEU HD13 H 1 0.518 0.02 . . . . . . . . . . 6513 1 128 . 1 1 15 15 LEU HD21 H 1 0.373 0.02 . . . . . . . . . . 6513 1 129 . 1 1 15 15 LEU HD22 H 1 0.373 0.02 . . . . . . . . . . 6513 1 130 . 1 1 15 15 LEU HD23 H 1 0.373 0.02 . . . . . . . . . . 6513 1 131 . 1 1 15 15 LEU CD1 C 13 22.501 0.06 . . . . . . . . . . 6513 1 132 . 1 1 15 15 LEU CD2 C 13 25.870 0.06 . . . . . . . . . . 6513 1 133 . 1 1 15 15 LEU C C 13 177.708 0.06 . . . . . . . . . . 6513 1 134 . 1 1 16 16 LEU N N 15 116.288 0.03 . . . . . . . . . . 6513 1 135 . 1 1 16 16 LEU H H 1 7.500 0.02 . . . . . . . . . . 6513 1 136 . 1 1 16 16 LEU CA C 13 58.213 0.06 . . . . . . . . . . 6513 1 137 . 1 1 16 16 LEU HA H 1 3.703 0.02 . . . . . . . . . . 6513 1 138 . 1 1 16 16 LEU CB C 13 40.918 0.06 . . . . . . . . . . 6513 1 139 . 1 1 16 16 LEU HB2 H 1 1.778 0.02 . . . . . . . . . . 6513 1 140 . 1 1 16 16 LEU HB3 H 1 1.580 0.02 . . . . . . . . . . 6513 1 141 . 1 1 16 16 LEU CG C 13 26.993 0.06 . . . . . . . . . . 6513 1 142 . 1 1 16 16 LEU HG H 1 1.768 0.02 . . . . . . . . . . 6513 1 143 . 1 1 16 16 LEU HD11 H 1 0.931 0.02 . . . . . . . . . . 6513 1 144 . 1 1 16 16 LEU HD12 H 1 0.931 0.02 . . . . . . . . . . 6513 1 145 . 1 1 16 16 LEU HD13 H 1 0.931 0.02 . . . . . . . . . . 6513 1 146 . 1 1 16 16 LEU HD21 H 1 0.853 0.02 . . . . . . . . . . 6513 1 147 . 1 1 16 16 LEU HD22 H 1 0.853 0.02 . . . . . . . . . . 6513 1 148 . 1 1 16 16 LEU HD23 H 1 0.853 0.02 . . . . . . . . . . 6513 1 149 . 1 1 16 16 LEU CD1 C 13 24.747 0.06 . . . . . . . . . . 6513 1 150 . 1 1 16 16 LEU CD2 C 13 23.624 0.06 . . . . . . . . . . 6513 1 151 . 1 1 16 16 LEU C C 13 179.571 0.06 . . . . . . . . . . 6513 1 152 . 1 1 17 17 SER N N 15 114.928 0.03 . . . . . . . . . . 6513 1 153 . 1 1 17 17 SER H H 1 7.765 0.02 . . . . . . . . . . 6513 1 154 . 1 1 17 17 SER CA C 13 61.807 0.06 . . . . . . . . . . 6513 1 155 . 1 1 17 17 SER HA H 1 4.205 0.02 . . . . . . . . . . 6513 1 156 . 1 1 17 17 SER CB C 13 62.256 0.06 . . . . . . . . . . 6513 1 157 . 1 1 17 17 SER HB2 H 1 3.996 0.02 . . . . . . . . . . 6513 1 158 . 1 1 17 17 SER C C 13 176.265 0.06 . . . . . . . . . . 6513 1 159 . 1 1 18 18 VAL N N 15 122.744 0.03 . . . . . . . . . . 6513 1 160 . 1 1 18 18 VAL H H 1 8.030 0.02 . . . . . . . . . . 6513 1 161 . 1 1 18 18 VAL CA C 13 66.524 0.06 . . . . . . . . . . 6513 1 162 . 1 1 18 18 VAL HA H 1 3.579 0.02 . . . . . . . . . . 6513 1 163 . 1 1 18 18 VAL CB C 13 31.485 0.06 . . . . . . . . . . 6513 1 164 . 1 1 18 18 VAL HB H 1 2.099 0.02 . . . . . . . . . . 6513 1 165 . 1 1 18 18 VAL HG11 H 1 0.776 0.02 . . . . . . . . . . 6513 1 166 . 1 1 18 18 VAL HG12 H 1 0.776 0.02 . . . . . . . . . . 6513 1 167 . 1 1 18 18 VAL HG13 H 1 0.776 0.02 . . . . . . . . . . 6513 1 168 . 1 1 18 18 VAL HG21 H 1 0.642 0.02 . . . . . . . . . . 6513 1 169 . 1 1 18 18 VAL HG22 H 1 0.642 0.02 . . . . . . . . . . 6513 1 170 . 1 1 18 18 VAL HG23 H 1 0.642 0.02 . . . . . . . . . . 6513 1 171 . 1 1 18 18 VAL CG1 C 13 23.848 0.06 . . . . . . . . . . 6513 1 172 . 1 1 18 18 VAL CG2 C 13 21.153 0.06 . . . . . . . . . . 6513 1 173 . 1 1 18 18 VAL C C 13 177.479 0.06 . . . . . . . . . . 6513 1 174 . 1 1 19 19 LEU N N 15 117.505 0.03 . . . . . . . . . . 6513 1 175 . 1 1 19 19 LEU H H 1 8.273 0.02 . . . . . . . . . . 6513 1 176 . 1 1 19 19 LEU CA C 13 58.438 0.06 . . . . . . . . . . 6513 1 177 . 1 1 19 19 LEU HA H 1 3.707 0.02 . . . . . . . . . . 6513 1 178 . 1 1 19 19 LEU CB C 13 40.694 0.06 . . . . . . . . . . 6513 1 179 . 1 1 19 19 LEU HB2 H 1 1.776 0.02 . . . . . . . . . . 6513 1 180 . 1 1 19 19 LEU HB3 H 1 1.581 0.02 . . . . . . . . . . 6513 1 181 . 1 1 19 19 LEU CG C 13 26.768 0.06 . . . . . . . . . . 6513 1 182 . 1 1 19 19 LEU HG H 1 1.771 0.02 . . . . . . . . . . 6513 1 183 . 1 1 19 19 LEU HD11 H 1 0.931 0.02 . . . . . . . . . . 6513 1 184 . 1 1 19 19 LEU HD12 H 1 0.931 0.02 . . . . . . . . . . 6513 1 185 . 1 1 19 19 LEU HD13 H 1 0.931 0.02 . . . . . . . . . . 6513 1 186 . 1 1 19 19 LEU HD21 H 1 0.855 0.02 . . . . . . . . . . 6513 1 187 . 1 1 19 19 LEU HD22 H 1 0.855 0.02 . . . . . . . . . . 6513 1 188 . 1 1 19 19 LEU HD23 H 1 0.855 0.02 . . . . . . . . . . 6513 1 189 . 1 1 19 19 LEU CD1 C 13 24.971 0.06 . . . . . . . . . . 6513 1 190 . 1 1 19 19 LEU CD2 C 13 23.624 0.06 . . . . . . . . . . 6513 1 191 . 1 1 19 19 LEU C C 13 179.017 0.06 . . . . . . . . . . 6513 1 192 . 1 1 20 20 GLN N N 15 117.955 0.03 . . . . . . . . . . 6513 1 193 . 1 1 20 20 GLN H H 1 8.003 0.02 . . . . . . . . . . 6513 1 194 . 1 1 20 20 GLN CA C 13 59.336 0.06 . . . . . . . . . . 6513 1 195 . 1 1 20 20 GLN HA H 1 4.238 0.02 . . . . . . . . . . 6513 1 196 . 1 1 20 20 GLN CB C 13 28.565 0.06 . . . . . . . . . . 6513 1 197 . 1 1 20 20 GLN HB2 H 1 2.312 0.02 . . . . . . . . . . 6513 1 198 . 1 1 20 20 GLN HB3 H 1 2.198 0.02 . . . . . . . . . . 6513 1 199 . 1 1 20 20 GLN CG C 13 34.180 0.06 . . . . . . . . . . 6513 1 200 . 1 1 20 20 GLN HG2 H 1 2.659 0.02 . . . . . . . . . . 6513 1 201 . 1 1 20 20 GLN HG3 H 1 2.444 0.02 . . . . . . . . . . 6513 1 202 . 1 1 20 20 GLN C C 13 181.454 0.06 . . . . . . . . . . 6513 1 203 . 1 1 21 21 GLN N N 15 123.386 0.03 . . . . . . . . . . 6513 1 204 . 1 1 21 21 GLN H H 1 8.791 0.02 . . . . . . . . . . 6513 1 205 . 1 1 21 21 GLN CA C 13 59.112 0.06 . . . . . . . . . . 6513 1 206 . 1 1 21 21 GLN HA H 1 3.940 0.02 . . . . . . . . . . 6513 1 207 . 1 1 21 21 GLN CB C 13 28.341 0.06 . . . . . . . . . . 6513 1 208 . 1 1 21 21 GLN HB2 H 1 2.129 0.02 . . . . . . . . . . 6513 1 209 . 1 1 21 21 GLN CG C 13 33.731 0.06 . . . . . . . . . . 6513 1 210 . 1 1 21 21 GLN HG2 H 1 2.332 0.02 . . . . . . . . . . 6513 1 211 . 1 1 21 21 GLN C C 13 178.329 0.06 . . . . . . . . . . 6513 1 212 . 1 1 22 22 LEU N N 15 116.874 0.03 . . . . . . . . . . 6513 1 213 . 1 1 22 22 LEU H H 1 7.559 0.02 . . . . . . . . . . 6513 1 214 . 1 1 22 22 LEU CA C 13 54.170 0.06 . . . . . . . . . . 6513 1 215 . 1 1 22 22 LEU HA H 1 4.288 0.02 . . . . . . . . . . 6513 1 216 . 1 1 22 22 LEU CB C 13 41.817 0.06 . . . . . . . . . . 6513 1 217 . 1 1 22 22 LEU HB2 H 1 1.685 0.02 . . . . . . . . . . 6513 1 218 . 1 1 22 22 LEU CG C 13 26.993 0.06 . . . . . . . . . . 6513 1 219 . 1 1 22 22 LEU HG H 1 1.632 0.02 . . . . . . . . . . 6513 1 220 . 1 1 22 22 LEU HD11 H 1 0.677 0.02 . . . . . . . . . . 6513 1 221 . 1 1 22 22 LEU HD12 H 1 0.677 0.02 . . . . . . . . . . 6513 1 222 . 1 1 22 22 LEU HD13 H 1 0.677 0.02 . . . . . . . . . . 6513 1 223 . 1 1 22 22 LEU HD21 H 1 0.735 0.02 . . . . . . . . . . 6513 1 224 . 1 1 22 22 LEU HD22 H 1 0.735 0.02 . . . . . . . . . . 6513 1 225 . 1 1 22 22 LEU HD23 H 1 0.735 0.02 . . . . . . . . . . 6513 1 226 . 1 1 22 22 LEU CD1 C 13 22.052 0.06 . . . . . . . . . . 6513 1 227 . 1 1 22 22 LEU CD2 C 13 28.341 0.06 . . . . . . . . . . 6513 1 228 . 1 1 22 22 LEU C C 13 174.717 0.06 . . . . . . . . . . 6513 1 229 . 1 1 23 23 ARG N N 15 114.354 0.03 . . . . . . . . . . 6513 1 230 . 1 1 23 23 ARG H H 1 7.902 0.02 . . . . . . . . . . 6513 1 231 . 1 1 23 23 ARG CA C 13 56.866 0.06 . . . . . . . . . . 6513 1 232 . 1 1 23 23 ARG HA H 1 3.821 0.02 . . . . . . . . . . 6513 1 233 . 1 1 23 23 ARG CB C 13 25.870 0.06 . . . . . . . . . . 6513 1 234 . 1 1 23 23 ARG HB2 H 1 2.122 0.02 . . . . . . . . . . 6513 1 235 . 1 1 23 23 ARG HB3 H 1 1.941 0.02 . . . . . . . . . . 6513 1 236 . 1 1 23 23 ARG CG C 13 27.667 0.06 . . . . . . . . . . 6513 1 237 . 1 1 23 23 ARG HG2 H 1 1.551 0.02 . . . . . . . . . . 6513 1 238 . 1 1 23 23 ARG CD C 13 43.389 0.06 . . . . . . . . . . 6513 1 239 . 1 1 23 23 ARG HD2 H 1 3.267 0.02 . . . . . . . . . . 6513 1 240 . 1 1 23 23 ARG HD3 H 1 3.201 0.02 . . . . . . . . . . 6513 1 241 . 1 1 23 23 ARG C C 13 175.625 0.06 . . . . . . . . . . 6513 1 242 . 1 1 24 24 VAL N N 15 120.876 0.03 . . . . . . . . . . 6513 1 243 . 1 1 24 24 VAL H H 1 8.256 0.02 . . . . . . . . . . 6513 1 244 . 1 1 24 24 VAL CA C 13 62.705 0.06 . . . . . . . . . . 6513 1 245 . 1 1 24 24 VAL HA H 1 3.900 0.02 . . . . . . . . . . 6513 1 246 . 1 1 24 24 VAL CB C 13 29.015 0.06 . . . . . . . . . . 6513 1 247 . 1 1 24 24 VAL HB H 1 2.053 0.02 . . . . . . . . . . 6513 1 248 . 1 1 24 24 VAL HG11 H 1 0.979 0.02 . . . . . . . . . . 6513 1 249 . 1 1 24 24 VAL HG12 H 1 0.979 0.02 . . . . . . . . . . 6513 1 250 . 1 1 24 24 VAL HG13 H 1 0.979 0.02 . . . . . . . . . . 6513 1 251 . 1 1 24 24 VAL HG21 H 1 0.872 0.02 . . . . . . . . . . 6513 1 252 . 1 1 24 24 VAL HG22 H 1 0.872 0.02 . . . . . . . . . . 6513 1 253 . 1 1 24 24 VAL HG23 H 1 0.872 0.02 . . . . . . . . . . 6513 1 254 . 1 1 24 24 VAL CG1 C 13 21.602 0.06 . . . . . . . . . . 6513 1 255 . 1 1 24 24 VAL CG2 C 13 21.602 0.06 . . . . . . . . . . 6513 1 256 . 1 1 24 24 VAL C C 13 175.921 0.06 . . . . . . . . . . 6513 1 257 . 1 1 25 25 GLU N N 15 127.937 0.03 . . . . . . . . . . 6513 1 258 . 1 1 25 25 GLU H H 1 8.763 0.02 . . . . . . . . . . 6513 1 259 . 1 1 25 25 GLU CA C 13 56.641 0.06 . . . . . . . . . . 6513 1 260 . 1 1 25 25 GLU HA H 1 4.093 0.02 . . . . . . . . . . 6513 1 261 . 1 1 25 25 GLU CB C 13 30.137 0.06 . . . . . . . . . . 6513 1 262 . 1 1 25 25 GLU HB2 H 1 2.062 0.02 . . . . . . . . . . 6513 1 263 . 1 1 25 25 GLU HB3 H 1 1.868 0.02 . . . . . . . . . . 6513 1 264 . 1 1 25 25 GLU CG C 13 34.180 0.06 . . . . . . . . . . 6513 1 265 . 1 1 25 25 GLU HG2 H 1 2.251 0.02 . . . . . . . . . . 6513 1 266 . 1 1 29 29 LYS CA C 13 59.112 0.06 . . . . . . . . . . 6513 1 267 . 1 1 29 29 LYS HA H 1 4.147 0.02 . . . . . . . . . . 6513 1 268 . 1 1 29 29 LYS CB C 13 31.710 0.06 . . . . . . . . . . 6513 1 269 . 1 1 29 29 LYS HB2 H 1 1.854 0.02 . . . . . . . . . . 6513 1 270 . 1 1 29 29 LYS CG C 13 24.971 0.06 . . . . . . . . . . 6513 1 271 . 1 1 29 29 LYS HG2 H 1 1.569 0.02 . . . . . . . . . . 6513 1 272 . 1 1 29 29 LYS HG3 H 1 1.462 0.02 . . . . . . . . . . 6513 1 273 . 1 1 29 29 LYS CD C 13 29.014 0.06 . . . . . . . . . . 6513 1 274 . 1 1 29 29 LYS HD2 H 1 1.678 0.02 . . . . . . . . . . 6513 1 275 . 1 1 29 29 LYS CE C 13 42.042 0.06 . . . . . . . . . . 6513 1 276 . 1 1 29 29 LYS HE2 H 1 2.971 0.02 . . . . . . . . . . 6513 1 277 . 1 1 30 30 LEU N N 15 119.947 0.03 . . . . . . . . . . 6513 1 278 . 1 1 30 30 LEU H H 1 8.193 0.02 . . . . . . . . . . 6513 1 279 . 1 1 30 30 LEU CA C 13 57.539 0.06 . . . . . . . . . . 6513 1 280 . 1 1 30 30 LEU HA H 1 4.222 0.02 . . . . . . . . . . 6513 1 281 . 1 1 30 30 LEU CB C 13 41.592 0.06 . . . . . . . . . . 6513 1 282 . 1 1 30 30 LEU HB2 H 1 1.660 0.02 . . . . . . . . . . 6513 1 283 . 1 1 30 30 LEU CG C 13 27.442 0.06 . . . . . . . . . . 6513 1 284 . 1 1 30 30 LEU HG H 1 1.495 0.02 . . . . . . . . . . 6513 1 285 . 1 1 30 30 LEU HD11 H 1 0.919 0.02 . . . . . . . . . . 6513 1 286 . 1 1 30 30 LEU HD12 H 1 0.919 0.02 . . . . . . . . . . 6513 1 287 . 1 1 30 30 LEU HD13 H 1 0.919 0.02 . . . . . . . . . . 6513 1 288 . 1 1 30 30 LEU HD21 H 1 0.855 0.02 . . . . . . . . . . 6513 1 289 . 1 1 30 30 LEU HD22 H 1 0.855 0.02 . . . . . . . . . . 6513 1 290 . 1 1 30 30 LEU HD23 H 1 0.855 0.02 . . . . . . . . . . 6513 1 291 . 1 1 30 30 LEU CD1 C 13 25.870 0.06 . . . . . . . . . . 6513 1 292 . 1 1 30 30 LEU CD2 C 13 24.298 0.06 . . . . . . . . . . 6513 1 293 . 1 1 30 30 LEU C C 13 178.358 0.06 . . . . . . . . . . 6513 1 294 . 1 1 31 31 TRP N N 15 121.108 0.03 . . . . . . . . . . 6513 1 295 . 1 1 31 31 TRP H H 1 7.690 0.02 . . . . . . . . . . 6513 1 296 . 1 1 31 31 TRP CA C 13 62.256 0.06 . . . . . . . . . . 6513 1 297 . 1 1 31 31 TRP HA H 1 3.618 0.02 . . . . . . . . . . 6513 1 298 . 1 1 31 31 TRP CB C 13 29.239 0.06 . . . . . . . . . . 6513 1 299 . 1 1 31 31 TRP HB2 H 1 3.340 0.02 . . . . . . . . . . 6513 1 300 . 1 1 31 31 TRP HB3 H 1 3.153 0.02 . . . . . . . . . . 6513 1 301 . 1 1 31 31 TRP NE1 N 15 129.057 0.03 . . . . . . . . . . 6513 1 302 . 1 1 31 31 TRP HD1 H 1 6.870 0.02 . . . . . . . . . . 6513 1 303 . 1 1 31 31 TRP HE3 H 1 7.135 0.02 . . . . . . . . . . 6513 1 304 . 1 1 31 31 TRP HE1 H 1 9.894 0.02 . . . . . . . . . . 6513 1 305 . 1 1 31 31 TRP HZ3 H 1 6.975 0.02 . . . . . . . . . . 6513 1 306 . 1 1 31 31 TRP HZ2 H 1 7.277 0.02 . . . . . . . . . . 6513 1 307 . 1 1 31 31 TRP HH2 H 1 7.070 0.02 . . . . . . . . . . 6513 1 308 . 1 1 31 31 TRP C C 13 177.125 0.06 . . . . . . . . . . 6513 1 309 . 1 1 32 32 ALA N N 15 118.352 0.03 . . . . . . . . . . 6513 1 310 . 1 1 32 32 ALA H H 1 7.401 0.02 . . . . . . . . . . 6513 1 311 . 1 1 32 32 ALA CA C 13 55.293 0.06 . . . . . . . . . . 6513 1 312 . 1 1 32 32 ALA HA H 1 4.016 0.02 . . . . . . . . . . 6513 1 313 . 1 1 32 32 ALA HB1 H 1 1.610 0.02 . . . . . . . . . . 6513 1 314 . 1 1 32 32 ALA HB2 H 1 1.610 0.02 . . . . . . . . . . 6513 1 315 . 1 1 32 32 ALA HB3 H 1 1.610 0.02 . . . . . . . . . . 6513 1 316 . 1 1 32 32 ALA CB C 13 18.009 0.06 . . . . . . . . . . 6513 1 317 . 1 1 32 32 ALA C C 13 180.517 0.06 . . . . . . . . . . 6513 1 318 . 1 1 33 33 GLN N N 15 119.227 0.03 . . . . . . . . . . 6513 1 319 . 1 1 33 33 GLN H H 1 8.424 0.02 . . . . . . . . . . 6513 1 320 . 1 1 33 33 GLN CA C 13 58.887 0.06 . . . . . . . . . . 6513 1 321 . 1 1 33 33 GLN HA H 1 4.024 0.02 . . . . . . . . . . 6513 1 322 . 1 1 33 33 GLN CB C 13 28.341 0.06 . . . . . . . . . . 6513 1 323 . 1 1 33 33 GLN HB2 H 1 2.201 0.02 . . . . . . . . . . 6513 1 324 . 1 1 33 33 GLN CG C 13 33.506 0.06 . . . . . . . . . . 6513 1 325 . 1 1 33 33 GLN HG2 H 1 2.467 0.02 . . . . . . . . . . 6513 1 326 . 1 1 33 33 GLN C C 13 179.036 0.06 . . . . . . . . . . 6513 1 327 . 1 1 34 34 CYS N N 15 118.114 0.03 . . . . . . . . . . 6513 1 328 . 1 1 34 34 CYS H H 1 8.215 0.02 . . . . . . . . . . 6513 1 329 . 1 1 34 34 CYS CA C 13 64.951 0.06 . . . . . . . . . . 6513 1 330 . 1 1 34 34 CYS HA H 1 3.924 0.02 . . . . . . . . . . 6513 1 331 . 1 1 34 34 CYS CB C 13 26.993 0.06 . . . . . . . . . . 6513 1 332 . 1 1 34 34 CYS HB2 H 1 2.941 0.02 . . . . . . . . . . 6513 1 333 . 1 1 34 34 CYS HB3 H 1 2.111 0.02 . . . . . . . . . . 6513 1 334 . 1 1 34 34 CYS C C 13 176.198 0.06 . . . . . . . . . . 6513 1 335 . 1 1 35 35 VAL N N 15 120.111 0.03 . . . . . . . . . . 6513 1 336 . 1 1 35 35 VAL H H 1 7.996 0.02 . . . . . . . . . . 6513 1 337 . 1 1 35 35 VAL CA C 13 66.973 0.06 . . . . . . . . . . 6513 1 338 . 1 1 35 35 VAL HA H 1 3.254 0.02 . . . . . . . . . . 6513 1 339 . 1 1 35 35 VAL CB C 13 31.485 0.06 . . . . . . . . . . 6513 1 340 . 1 1 35 35 VAL HB H 1 1.763 0.02 . . . . . . . . . . 6513 1 341 . 1 1 35 35 VAL HG11 H 1 0.666 0.02 . . . . . . . . . . 6513 1 342 . 1 1 35 35 VAL HG12 H 1 0.666 0.02 . . . . . . . . . . 6513 1 343 . 1 1 35 35 VAL HG13 H 1 0.666 0.02 . . . . . . . . . . 6513 1 344 . 1 1 35 35 VAL HG21 H 1 0.155 0.02 . . . . . . . . . . 6513 1 345 . 1 1 35 35 VAL HG22 H 1 0.155 0.02 . . . . . . . . . . 6513 1 346 . 1 1 35 35 VAL HG23 H 1 0.155 0.02 . . . . . . . . . . 6513 1 347 . 1 1 35 35 VAL CG1 C 13 21.153 0.06 . . . . . . . . . . 6513 1 348 . 1 1 35 35 VAL CG2 C 13 21.602 0.06 . . . . . . . . . . 6513 1 349 . 1 1 35 35 VAL C C 13 178.157 0.06 . . . . . . . . . . 6513 1 350 . 1 1 36 36 GLN N N 15 119.697 0.03 . . . . . . . . . . 6513 1 351 . 1 1 36 36 GLN H H 1 7.946 0.02 . . . . . . . . . . 6513 1 352 . 1 1 36 36 GLN CA C 13 59.112 0.06 . . . . . . . . . . 6513 1 353 . 1 1 36 36 GLN HA H 1 3.865 0.02 . . . . . . . . . . 6513 1 354 . 1 1 36 36 GLN CB C 13 29.688 0.06 . . . . . . . . . . 6513 1 355 . 1 1 36 36 GLN HB2 H 1 1.995 0.02 . . . . . . . . . . 6513 1 356 . 1 1 36 36 GLN CG C 13 36.651 0.06 . . . . . . . . . . 6513 1 357 . 1 1 36 36 GLN HG2 H 1 2.339 0.02 . . . . . . . . . . 6513 1 358 . 1 1 36 36 GLN HG3 H 1 2.156 0.02 . . . . . . . . . . 6513 1 359 . 1 1 36 36 GLN C C 13 177.985 0.06 . . . . . . . . . . 6513 1 360 . 1 1 37 37 LEU N N 15 119.810 0.03 . . . . . . . . . . 6513 1 361 . 1 1 37 37 LEU H H 1 8.169 0.02 . . . . . . . . . . 6513 1 362 . 1 1 37 37 LEU CA C 13 58.213 0.06 . . . . . . . . . . 6513 1 363 . 1 1 37 37 LEU HA H 1 4.088 0.02 . . . . . . . . . . 6513 1 364 . 1 1 37 37 LEU CB C 13 43.165 0.06 . . . . . . . . . . 6513 1 365 . 1 1 37 37 LEU HB2 H 1 1.944 0.02 . . . . . . . . . . 6513 1 366 . 1 1 37 37 LEU HB3 H 1 1.272 0.02 . . . . . . . . . . 6513 1 367 . 1 1 37 37 LEU HD11 H 1 0.926 0.02 . . . . . . . . . . 6513 1 368 . 1 1 37 37 LEU HD12 H 1 0.926 0.02 . . . . . . . . . . 6513 1 369 . 1 1 37 37 LEU HD13 H 1 0.926 0.02 . . . . . . . . . . 6513 1 370 . 1 1 37 37 LEU HD21 H 1 0.780 0.02 . . . . . . . . . . 6513 1 371 . 1 1 37 37 LEU HD22 H 1 0.780 0.02 . . . . . . . . . . 6513 1 372 . 1 1 37 37 LEU HD23 H 1 0.780 0.02 . . . . . . . . . . 6513 1 373 . 1 1 37 37 LEU CD1 C 13 23.624 0.06 . . . . . . . . . . 6513 1 374 . 1 1 37 37 LEU CD2 C 13 24.971 0.06 . . . . . . . . . . 6513 1 375 . 1 1 37 37 LEU C C 13 178.520 0.06 . . . . . . . . . . 6513 1 376 . 1 1 38 38 HIS N N 15 117.995 0.03 . . . . . . . . . . 6513 1 377 . 1 1 38 38 HIS H H 1 8.172 0.02 . . . . . . . . . . 6513 1 378 . 1 1 38 38 HIS CA C 13 61.133 0.06 . . . . . . . . . . 6513 1 379 . 1 1 38 38 HIS HA H 1 3.952 0.02 . . . . . . . . . . 6513 1 380 . 1 1 38 38 HIS CB C 13 30.811 0.06 . . . . . . . . . . 6513 1 381 . 1 1 38 38 HIS HB2 H 1 3.203 0.02 . . . . . . . . . . 6513 1 382 . 1 1 38 38 HIS HB3 H 1 2.879 0.02 . . . . . . . . . . 6513 1 383 . 1 1 38 38 HIS HD2 H 1 6.802 0.02 . . . . . . . . . . 6513 1 384 . 1 1 38 38 HIS HE1 H 1 7.562 0.02 . . . . . . . . . . 6513 1 385 . 1 1 38 38 HIS C C 13 176.284 0.06 . . . . . . . . . . 6513 1 386 . 1 1 39 39 ASN N N 15 117.752 0.03 . . . . . . . . . . 6513 1 387 . 1 1 39 39 ASN H H 1 7.910 0.02 . . . . . . . . . . 6513 1 388 . 1 1 39 39 ASN CA C 13 56.641 0.06 . . . . . . . . . . 6513 1 389 . 1 1 39 39 ASN HA H 1 4.415 0.02 . . . . . . . . . . 6513 1 390 . 1 1 39 39 ASN CB C 13 37.325 0.06 . . . . . . . . . . 6513 1 391 . 1 1 39 39 ASN HB2 H 1 2.768 0.02 . . . . . . . . . . 6513 1 392 . 1 1 39 39 ASN C C 13 177.173 0.06 . . . . . . . . . . 6513 1 393 . 1 1 40 40 ASP N N 15 119.290 0.03 . . . . . . . . . . 6513 1 394 . 1 1 40 40 ASP H H 1 8.347 0.02 . . . . . . . . . . 6513 1 395 . 1 1 40 40 ASP CA C 13 57.090 0.06 . . . . . . . . . . 6513 1 396 . 1 1 40 40 ASP HA H 1 4.207 0.02 . . . . . . . . . . 6513 1 397 . 1 1 40 40 ASP CB C 13 40.245 0.06 . . . . . . . . . . 6513 1 398 . 1 1 40 40 ASP HB2 H 1 2.967 0.02 . . . . . . . . . . 6513 1 399 . 1 1 40 40 ASP HB3 H 1 2.392 0.02 . . . . . . . . . . 6513 1 400 . 1 1 40 40 ASP C C 13 175.577 0.06 . . . . . . . . . . 6513 1 401 . 1 1 41 41 ILE N N 15 122.404 0.03 . . . . . . . . . . 6513 1 402 . 1 1 41 41 ILE H H 1 8.173 0.02 . . . . . . . . . . 6513 1 403 . 1 1 41 41 ILE CA C 13 66.299 0.06 . . . . . . . . . . 6513 1 404 . 1 1 41 41 ILE HA H 1 3.278 0.02 . . . . . . . . . . 6513 1 405 . 1 1 41 41 ILE CB C 13 37.774 0.06 . . . . . . . . . . 6513 1 406 . 1 1 41 41 ILE HB H 1 1.862 0.02 . . . . . . . . . . 6513 1 407 . 1 1 41 41 ILE HG21 H 1 0.718 0.02 . . . . . . . . . . 6513 1 408 . 1 1 41 41 ILE HG22 H 1 0.718 0.02 . . . . . . . . . . 6513 1 409 . 1 1 41 41 ILE HG23 H 1 0.718 0.02 . . . . . . . . . . 6513 1 410 . 1 1 41 41 ILE CG2 C 13 18.009 0.06 . . . . . . . . . . 6513 1 411 . 1 1 41 41 ILE CG1 C 13 31.485 0.06 . . . . . . . . . . 6513 1 412 . 1 1 41 41 ILE HG12 H 1 1.780 0.02 . . . . . . . . . . 6513 1 413 . 1 1 41 41 ILE HD11 H 1 0.721 0.02 . . . . . . . . . . 6513 1 414 . 1 1 41 41 ILE HD12 H 1 0.721 0.02 . . . . . . . . . . 6513 1 415 . 1 1 41 41 ILE HD13 H 1 0.721 0.02 . . . . . . . . . . 6513 1 416 . 1 1 41 41 ILE CD1 C 13 18.009 0.06 . . . . . . . . . . 6513 1 417 . 1 1 41 41 ILE C C 13 178.042 0.06 . . . . . . . . . . 6513 1 418 . 1 1 42 42 LEU N N 15 118.757 0.03 . . . . . . . . . . 6513 1 419 . 1 1 42 42 LEU H H 1 7.382 0.02 . . . . . . . . . . 6513 1 420 . 1 1 42 42 LEU CA C 13 57.539 0.06 . . . . . . . . . . 6513 1 421 . 1 1 42 42 LEU HA H 1 3.806 0.02 . . . . . . . . . . 6513 1 422 . 1 1 42 42 LEU CB C 13 40.918 0.06 . . . . . . . . . . 6513 1 423 . 1 1 42 42 LEU HB2 H 1 1.700 0.02 . . . . . . . . . . 6513 1 424 . 1 1 42 42 LEU HB3 H 1 1.368 0.02 . . . . . . . . . . 6513 1 425 . 1 1 42 42 LEU CG C 13 26.993 0.06 . . . . . . . . . . 6513 1 426 . 1 1 42 42 LEU HG H 1 1.421 0.02 . . . . . . . . . . 6513 1 427 . 1 1 42 42 LEU HD11 H 1 0.641 0.02 . . . . . . . . . . 6513 1 428 . 1 1 42 42 LEU HD12 H 1 0.641 0.02 . . . . . . . . . . 6513 1 429 . 1 1 42 42 LEU HD13 H 1 0.641 0.02 . . . . . . . . . . 6513 1 430 . 1 1 42 42 LEU HD21 H 1 0.641 0.02 . . . . . . . . . . 6513 1 431 . 1 1 42 42 LEU HD22 H 1 0.641 0.02 . . . . . . . . . . 6513 1 432 . 1 1 42 42 LEU HD23 H 1 0.641 0.02 . . . . . . . . . . 6513 1 433 . 1 1 42 42 LEU CD1 C 13 24.971 0.06 . . . . . . . . . . 6513 1 434 . 1 1 42 42 LEU CD2 C 13 23.175 0.06 . . . . . . . . . . 6513 1 435 . 1 1 42 42 LEU C C 13 178.683 0.06 . . . . . . . . . . 6513 1 436 . 1 1 43 43 LEU N N 15 116.050 0.03 . . . . . . . . . . 6513 1 437 . 1 1 43 43 LEU H H 1 7.324 0.02 . . . . . . . . . . 6513 1 438 . 1 1 43 43 LEU CA C 13 54.170 0.06 . . . . . . . . . . 6513 1 439 . 1 1 43 43 LEU HA H 1 4.217 0.02 . . . . . . . . . . 6513 1 440 . 1 1 43 43 LEU CB C 13 42.042 0.06 . . . . . . . . . . 6513 1 441 . 1 1 43 43 LEU HB2 H 1 1.588 0.02 . . . . . . . . . . 6513 1 442 . 1 1 43 43 LEU CG C 13 27.217 0.06 . . . . . . . . . . 6513 1 443 . 1 1 43 43 LEU HG H 1 1.590 0.02 . . . . . . . . . . 6513 1 444 . 1 1 43 43 LEU HD11 H 1 0.790 0.02 . . . . . . . . . . 6513 1 445 . 1 1 43 43 LEU HD12 H 1 0.790 0.02 . . . . . . . . . . 6513 1 446 . 1 1 43 43 LEU HD13 H 1 0.790 0.02 . . . . . . . . . . 6513 1 447 . 1 1 43 43 LEU HD21 H 1 0.742 0.02 . . . . . . . . . . 6513 1 448 . 1 1 43 43 LEU HD22 H 1 0.742 0.02 . . . . . . . . . . 6513 1 449 . 1 1 43 43 LEU HD23 H 1 0.742 0.02 . . . . . . . . . . 6513 1 450 . 1 1 43 43 LEU CD1 C 13 25.196 0.06 . . . . . . . . . . 6513 1 451 . 1 1 43 43 LEU CD2 C 13 22.725 0.06 . . . . . . . . . . 6513 1 452 . 1 1 43 43 LEU C C 13 177.048 0.06 . . . . . . . . . . 6513 1 453 . 1 1 44 44 ALA N N 15 123.694 0.03 . . . . . . . . . . 6513 1 454 . 1 1 44 44 ALA H H 1 7.160 0.02 . . . . . . . . . . 6513 1 455 . 1 1 44 44 ALA CA C 13 52.823 0.06 . . . . . . . . . . 6513 1 456 . 1 1 44 44 ALA HA H 1 4.049 0.02 . . . . . . . . . . 6513 1 457 . 1 1 44 44 ALA HB1 H 1 1.337 0.02 . . . . . . . . . . 6513 1 458 . 1 1 44 44 ALA HB2 H 1 1.337 0.02 . . . . . . . . . . 6513 1 459 . 1 1 44 44 ALA HB3 H 1 1.337 0.02 . . . . . . . . . . 6513 1 460 . 1 1 44 44 ALA CB C 13 18.458 0.06 . . . . . . . . . . 6513 1 461 . 1 1 44 44 ALA C C 13 178.616 0.06 . . . . . . . . . . 6513 1 462 . 1 1 45 45 LYS N N 15 121.606 0.03 . . . . . . . . . . 6513 1 463 . 1 1 45 45 LYS H H 1 8.727 0.02 . . . . . . . . . . 6513 1 464 . 1 1 45 45 LYS CA C 13 57.764 0.06 . . . . . . . . . . 6513 1 465 . 1 1 45 45 LYS HA H 1 4.072 0.02 . . . . . . . . . . 6513 1 466 . 1 1 45 45 LYS CB C 13 32.608 0.06 . . . . . . . . . . 6513 1 467 . 1 1 45 45 LYS HB2 H 1 1.806 0.02 . . . . . . . . . . 6513 1 468 . 1 1 45 45 LYS CG C 13 24.522 0.06 . . . . . . . . . . 6513 1 469 . 1 1 45 45 LYS HG2 H 1 1.438 0.02 . . . . . . . . . . 6513 1 470 . 1 1 45 45 LYS CD C 13 29.014 0.06 . . . . . . . . . . 6513 1 471 . 1 1 45 45 LYS HD2 H 1 1.628 0.02 . . . . . . . . . . 6513 1 472 . 1 1 45 45 LYS CE C 13 41.817 0.06 . . . . . . . . . . 6513 1 473 . 1 1 45 45 LYS HE2 H 1 2.971 0.02 . . . . . . . . . . 6513 1 474 . 1 1 45 45 LYS C C 13 175.940 0.06 . . . . . . . . . . 6513 1 475 . 1 1 46 46 ASP N N 15 115.358 0.03 . . . . . . . . . . 6513 1 476 . 1 1 46 46 ASP H H 1 7.513 0.02 . . . . . . . . . . 6513 1 477 . 1 1 46 46 ASP CA C 13 52.598 0.06 . . . . . . . . . . 6513 1 478 . 1 1 46 46 ASP HA H 1 4.656 0.02 . . . . . . . . . . 6513 1 479 . 1 1 46 46 ASP CB C 13 42.940 0.06 . . . . . . . . . . 6513 1 480 . 1 1 46 46 ASP HB2 H 1 2.812 0.02 . . . . . . . . . . 6513 1 481 . 1 1 46 46 ASP HB3 H 1 2.909 0.02 . . . . . . . . . . 6513 1 482 . 1 1 46 46 ASP C C 13 175.634 0.06 . . . . . . . . . . 6513 1 483 . 1 1 47 47 THR N N 15 115.943 0.03 . . . . . . . . . . 6513 1 484 . 1 1 47 47 THR H H 1 8.488 0.02 . . . . . . . . . . 6513 1 485 . 1 1 47 47 THR CA C 13 66.074 0.06 . . . . . . . . . . 6513 1 486 . 1 1 47 47 THR HA H 1 3.641 0.02 . . . . . . . . . . 6513 1 487 . 1 1 47 47 THR CB C 13 68.770 0.06 . . . . . . . . . . 6513 1 488 . 1 1 47 47 THR HB H 1 4.056 0.02 . . . . . . . . . . 6513 1 489 . 1 1 47 47 THR HG21 H 1 1.130 0.02 . . . . . . . . . . 6513 1 490 . 1 1 47 47 THR HG22 H 1 1.130 0.02 . . . . . . . . . . 6513 1 491 . 1 1 47 47 THR HG23 H 1 1.130 0.02 . . . . . . . . . . 6513 1 492 . 1 1 47 47 THR CG2 C 13 22.725 0.06 . . . . . . . . . . 6513 1 493 . 1 1 47 47 THR C C 13 175.300 0.06 . . . . . . . . . . 6513 1 494 . 1 1 48 48 THR N N 15 118.493 0.03 . . . . . . . . . . 6513 1 495 . 1 1 48 48 THR H H 1 7.975 0.02 . . . . . . . . . . 6513 1 496 . 1 1 48 48 THR CA C 13 67.871 0.06 . . . . . . . . . . 6513 1 497 . 1 1 48 48 THR HA H 1 4.194 0.02 . . . . . . . . . . 6513 1 498 . 1 1 48 48 THR CB C 13 67.871 0.06 . . . . . . . . . . 6513 1 499 . 1 1 48 48 THR HB H 1 3.792 0.02 . . . . . . . . . . 6513 1 500 . 1 1 48 48 THR HG21 H 1 1.213 0.02 . . . . . . . . . . 6513 1 501 . 1 1 48 48 THR HG22 H 1 1.213 0.02 . . . . . . . . . . 6513 1 502 . 1 1 48 48 THR HG23 H 1 1.213 0.02 . . . . . . . . . . 6513 1 503 . 1 1 48 48 THR CG2 C 13 22.052 0.06 . . . . . . . . . . 6513 1 504 . 1 1 48 48 THR C C 13 175.338 0.06 . . . . . . . . . . 6513 1 505 . 1 1 49 49 GLU N N 15 122.099 0.03 . . . . . . . . . . 6513 1 506 . 1 1 49 49 GLU H H 1 8.194 0.02 . . . . . . . . . . 6513 1 507 . 1 1 49 49 GLU CA C 13 59.112 0.06 . . . . . . . . . . 6513 1 508 . 1 1 49 49 GLU HA H 1 4.029 0.02 . . . . . . . . . . 6513 1 509 . 1 1 49 49 GLU CB C 13 28.790 0.06 . . . . . . . . . . 6513 1 510 . 1 1 49 49 GLU HB2 H 1 2.202 0.02 . . . . . . . . . . 6513 1 511 . 1 1 49 49 GLU CG C 13 33.731 0.06 . . . . . . . . . . 6513 1 512 . 1 1 49 49 GLU HG2 H 1 2.457 0.02 . . . . . . . . . . 6513 1 513 . 1 1 49 49 GLU C C 13 178.167 0.06 . . . . . . . . . . 6513 1 514 . 1 1 50 50 ALA N N 15 120.229 0.03 . . . . . . . . . . 6513 1 515 . 1 1 50 50 ALA H H 1 7.752 0.02 . . . . . . . . . . 6513 1 516 . 1 1 50 50 ALA CA C 13 55.743 0.06 . . . . . . . . . . 6513 1 517 . 1 1 50 50 ALA HA H 1 3.684 0.02 . . . . . . . . . . 6513 1 518 . 1 1 50 50 ALA HB1 H 1 1.194 0.02 . . . . . . . . . . 6513 1 519 . 1 1 50 50 ALA HB2 H 1 1.194 0.02 . . . . . . . . . . 6513 1 520 . 1 1 50 50 ALA HB3 H 1 1.194 0.02 . . . . . . . . . . 6513 1 521 . 1 1 50 50 ALA CB C 13 17.335 0.06 . . . . . . . . . . 6513 1 522 . 1 1 50 50 ALA C C 13 179.294 0.06 . . . . . . . . . . 6513 1 523 . 1 1 51 51 PHE N N 15 115.853 0.03 . . . . . . . . . . 6513 1 524 . 1 1 51 51 PHE H H 1 8.173 0.02 . . . . . . . . . . 6513 1 525 . 1 1 51 51 PHE CA C 13 61.358 0.06 . . . . . . . . . . 6513 1 526 . 1 1 51 51 PHE HA H 1 4.174 0.02 . . . . . . . . . . 6513 1 527 . 1 1 51 51 PHE CB C 13 38.223 0.06 . . . . . . . . . . 6513 1 528 . 1 1 51 51 PHE HB2 H 1 2.660 0.02 . . . . . . . . . . 6513 1 529 . 1 1 51 51 PHE HB3 H 1 2.464 0.02 . . . . . . . . . . 6513 1 530 . 1 1 51 51 PHE HD1 H 1 7.145 0.02 . . . . . . . . . . 6513 1 531 . 1 1 51 51 PHE HE1 H 1 7.254 0.02 . . . . . . . . . . 6513 1 532 . 1 1 51 51 PHE HZ H 1 7.227 0.02 . . . . . . . . . . 6513 1 533 . 1 1 51 51 PHE C C 13 178.214 0.06 . . . . . . . . . . 6513 1 534 . 1 1 52 52 GLU N N 15 119.876 0.03 . . . . . . . . . . 6513 1 535 . 1 1 52 52 GLU H H 1 8.262 0.02 . . . . . . . . . . 6513 1 536 . 1 1 52 52 GLU CA C 13 60.235 0.06 . . . . . . . . . . 6513 1 537 . 1 1 52 52 GLU HA H 1 3.475 0.02 . . . . . . . . . . 6513 1 538 . 1 1 52 52 GLU CB C 13 29.464 0.06 . . . . . . . . . . 6513 1 539 . 1 1 52 52 GLU HB2 H 1 1.937 0.02 . . . . . . . . . . 6513 1 540 . 1 1 52 52 GLU CG C 13 36.651 0.06 . . . . . . . . . . 6513 1 541 . 1 1 52 52 GLU HG2 H 1 2.211 0.02 . . . . . . . . . . 6513 1 542 . 1 1 52 52 GLU HG3 H 1 1.940 0.02 . . . . . . . . . . 6513 1 543 . 1 1 52 52 GLU C C 13 180.317 0.06 . . . . . . . . . . 6513 1 544 . 1 1 53 53 LYS N N 15 118.729 0.03 . . . . . . . . . . 6513 1 545 . 1 1 53 53 LYS H H 1 8.081 0.02 . . . . . . . . . . 6513 1 546 . 1 1 53 53 LYS CA C 13 59.112 0.06 . . . . . . . . . . 6513 1 547 . 1 1 53 53 LYS HA H 1 3.989 0.02 . . . . . . . . . . 6513 1 548 . 1 1 53 53 LYS CB C 13 33.282 0.06 . . . . . . . . . . 6513 1 549 . 1 1 53 53 LYS HB2 H 1 1.829 0.02 . . . . . . . . . . 6513 1 550 . 1 1 53 53 LYS C C 13 178.683 0.06 . . . . . . . . . . 6513 1 551 . 1 1 54 54 MET N N 15 122.457 0.03 . . . . . . . . . . 6513 1 552 . 1 1 54 54 MET H H 1 8.534 0.02 . . . . . . . . . . 6513 1 553 . 1 1 54 54 MET CA C 13 59.561 0.06 . . . . . . . . . . 6513 1 554 . 1 1 54 54 MET HA H 1 4.049 0.02 . . . . . . . . . . 6513 1 555 . 1 1 54 54 MET CB C 13 33.282 0.06 . . . . . . . . . . 6513 1 556 . 1 1 54 54 MET HB2 H 1 2.266 0.02 . . . . . . . . . . 6513 1 557 . 1 1 54 54 MET HB3 H 1 2.121 0.02 . . . . . . . . . . 6513 1 558 . 1 1 54 54 MET CG C 13 32.833 0.06 . . . . . . . . . . 6513 1 559 . 1 1 54 54 MET HG2 H 1 2.553 0.02 . . . . . . . . . . 6513 1 560 . 1 1 54 54 MET C C 13 178.281 0.06 . . . . . . . . . . 6513 1 561 . 1 1 55 55 VAL N N 15 119.696 0.03 . . . . . . . . . . 6513 1 562 . 1 1 55 55 VAL H H 1 8.563 0.02 . . . . . . . . . . 6513 1 563 . 1 1 55 55 VAL CA C 13 67.647 0.06 . . . . . . . . . . 6513 1 564 . 1 1 55 55 VAL HA H 1 3.395 0.02 . . . . . . . . . . 6513 1 565 . 1 1 55 55 VAL CB C 13 31.260 0.06 . . . . . . . . . . 6513 1 566 . 1 1 55 55 VAL HB H 1 2.335 0.02 . . . . . . . . . . 6513 1 567 . 1 1 55 55 VAL HG11 H 1 1.139 0.02 . . . . . . . . . . 6513 1 568 . 1 1 55 55 VAL HG12 H 1 1.139 0.02 . . . . . . . . . . 6513 1 569 . 1 1 55 55 VAL HG13 H 1 1.139 0.02 . . . . . . . . . . 6513 1 570 . 1 1 55 55 VAL HG21 H 1 0.944 0.02 . . . . . . . . . . 6513 1 571 . 1 1 55 55 VAL HG22 H 1 0.944 0.02 . . . . . . . . . . 6513 1 572 . 1 1 55 55 VAL HG23 H 1 0.944 0.02 . . . . . . . . . . 6513 1 573 . 1 1 55 55 VAL CG1 C 13 24.747 0.06 . . . . . . . . . . 6513 1 574 . 1 1 55 55 VAL CG2 C 13 22.052 0.06 . . . . . . . . . . 6513 1 575 . 1 1 55 55 VAL C C 13 179.093 0.06 . . . . . . . . . . 6513 1 576 . 1 1 56 56 SER N N 15 117.526 0.03 . . . . . . . . . . 6513 1 577 . 1 1 56 56 SER H H 1 7.871 0.02 . . . . . . . . . . 6513 1 578 . 1 1 56 56 SER HA H 1 4.125 0.02 . . . . . . . . . . 6513 1 579 . 1 1 56 56 SER CB C 13 62.705 0.06 . . . . . . . . . . 6513 1 580 . 1 1 56 56 SER HB2 H 1 3.956 0.02 . . . . . . . . . . 6513 1 581 . 1 1 56 56 SER C C 13 175.577 0.06 . . . . . . . . . . 6513 1 582 . 1 1 57 57 LEU N N 15 122.510 0.03 . . . . . . . . . . 6513 1 583 . 1 1 57 57 LEU H H 1 8.155 0.02 . . . . . . . . . . 6513 1 584 . 1 1 57 57 LEU CA C 13 58.438 0.06 . . . . . . . . . . 6513 1 585 . 1 1 57 57 LEU HA H 1 3.951 0.02 . . . . . . . . . . 6513 1 586 . 1 1 57 57 LEU CB C 13 41.368 0.06 . . . . . . . . . . 6513 1 587 . 1 1 57 57 LEU HB2 H 1 2.045 0.02 . . . . . . . . . . 6513 1 588 . 1 1 57 57 LEU HB3 H 1 1.410 0.02 . . . . . . . . . . 6513 1 589 . 1 1 57 57 LEU CG C 13 27.667 0.06 . . . . . . . . . . 6513 1 590 . 1 1 57 57 LEU HG H 1 1.365 0.02 . . . . . . . . . . 6513 1 591 . 1 1 57 57 LEU HD11 H 1 0.891 0.02 . . . . . . . . . . 6513 1 592 . 1 1 57 57 LEU HD12 H 1 0.891 0.02 . . . . . . . . . . 6513 1 593 . 1 1 57 57 LEU HD13 H 1 0.891 0.02 . . . . . . . . . . 6513 1 594 . 1 1 57 57 LEU HD21 H 1 0.725 0.02 . . . . . . . . . . 6513 1 595 . 1 1 57 57 LEU HD22 H 1 0.725 0.02 . . . . . . . . . . 6513 1 596 . 1 1 57 57 LEU HD23 H 1 0.725 0.02 . . . . . . . . . . 6513 1 597 . 1 1 57 57 LEU CD1 C 13 23.848 0.06 . . . . . . . . . . 6513 1 598 . 1 1 57 57 LEU CD2 C 13 25.870 0.06 . . . . . . . . . . 6513 1 599 . 1 1 57 57 LEU C C 13 177.087 0.06 . . . . . . . . . . 6513 1 600 . 1 1 58 58 LEU N N 15 116.250 0.03 . . . . . . . . . . 6513 1 601 . 1 1 58 58 LEU H H 1 8.422 0.02 . . . . . . . . . . 6513 1 602 . 1 1 58 58 LEU CA C 13 58.213 0.06 . . . . . . . . . . 6513 1 603 . 1 1 58 58 LEU HA H 1 3.776 0.02 . . . . . . . . . . 6513 1 604 . 1 1 58 58 LEU CB C 13 41.368 0.06 . . . . . . . . . . 6513 1 605 . 1 1 58 58 LEU HB2 H 1 1.679 0.02 . . . . . . . . . . 6513 1 606 . 1 1 58 58 LEU CG C 13 26.319 0.06 . . . . . . . . . . 6513 1 607 . 1 1 58 58 LEU HG H 1 1.536 0.02 . . . . . . . . . . 6513 1 608 . 1 1 58 58 LEU HD11 H 1 -0.169 0.02 . . . . . . . . . . 6513 1 609 . 1 1 58 58 LEU HD12 H 1 -0.169 0.02 . . . . . . . . . . 6513 1 610 . 1 1 58 58 LEU HD13 H 1 -0.169 0.02 . . . . . . . . . . 6513 1 611 . 1 1 58 58 LEU HD21 H 1 0.519 0.02 . . . . . . . . . . 6513 1 612 . 1 1 58 58 LEU HD22 H 1 0.519 0.02 . . . . . . . . . . 6513 1 613 . 1 1 58 58 LEU HD23 H 1 0.519 0.02 . . . . . . . . . . 6513 1 614 . 1 1 58 58 LEU CD1 C 13 24.298 0.06 . . . . . . . . . . 6513 1 615 . 1 1 58 58 LEU CD2 C 13 22.950 0.06 . . . . . . . . . . 6513 1 616 . 1 1 58 58 LEU C C 13 179.113 0.06 . . . . . . . . . . 6513 1 617 . 1 1 59 59 SER N N 15 114.205 0.03 . . . . . . . . . . 6513 1 618 . 1 1 59 59 SER H H 1 8.475 0.02 . . . . . . . . . . 6513 1 619 . 1 1 59 59 SER CA C 13 62.930 0.06 . . . . . . . . . . 6513 1 620 . 1 1 59 59 SER HA H 1 4.001 0.02 . . . . . . . . . . 6513 1 621 . 1 1 59 59 SER CB C 13 62.930 0.06 . . . . . . . . . . 6513 1 622 . 1 1 59 59 SER HB2 H 1 3.776 0.02 . . . . . . . . . . 6513 1 623 . 1 1 59 59 SER C C 13 176.485 0.06 . . . . . . . . . . 6513 1 624 . 1 1 60 60 VAL N N 15 123.772 0.03 . . . . . . . . . . 6513 1 625 . 1 1 60 60 VAL H H 1 8.197 0.02 . . . . . . . . . . 6513 1 626 . 1 1 60 60 VAL CA C 13 66.299 0.06 . . . . . . . . . . 6513 1 627 . 1 1 60 60 VAL HA H 1 3.779 0.02 . . . . . . . . . . 6513 1 628 . 1 1 60 60 VAL CB C 13 30.811 0.06 . . . . . . . . . . 6513 1 629 . 1 1 60 60 VAL HB H 1 2.167 0.02 . . . . . . . . . . 6513 1 630 . 1 1 60 60 VAL HG11 H 1 0.952 0.02 . . . . . . . . . . 6513 1 631 . 1 1 60 60 VAL HG12 H 1 0.952 0.02 . . . . . . . . . . 6513 1 632 . 1 1 60 60 VAL HG13 H 1 0.952 0.02 . . . . . . . . . . 6513 1 633 . 1 1 60 60 VAL HG21 H 1 0.835 0.02 . . . . . . . . . . 6513 1 634 . 1 1 60 60 VAL HG22 H 1 0.835 0.02 . . . . . . . . . . 6513 1 635 . 1 1 60 60 VAL HG23 H 1 0.835 0.02 . . . . . . . . . . 6513 1 636 . 1 1 60 60 VAL CG1 C 13 22.725 0.06 . . . . . . . . . . 6513 1 637 . 1 1 60 60 VAL CG2 C 13 21.378 0.06 . . . . . . . . . . 6513 1 638 . 1 1 60 60 VAL C C 13 179.313 0.06 . . . . . . . . . . 6513 1 639 . 1 1 61 61 LEU N N 15 119.943 0.03 . . . . . . . . . . 6513 1 640 . 1 1 61 61 LEU H H 1 7.440 0.02 . . . . . . . . . . 6513 1 641 . 1 1 61 61 LEU CA C 13 57.764 0.06 . . . . . . . . . . 6513 1 642 . 1 1 61 61 LEU HA H 1 3.931 0.02 . . . . . . . . . . 6513 1 643 . 1 1 61 61 LEU CB C 13 42.042 0.06 . . . . . . . . . . 6513 1 644 . 1 1 61 61 LEU HB2 H 1 1.898 0.02 . . . . . . . . . . 6513 1 645 . 1 1 61 61 LEU HB3 H 1 1.326 0.02 . . . . . . . . . . 6513 1 646 . 1 1 61 61 LEU CG C 13 27.667 0.06 . . . . . . . . . . 6513 1 647 . 1 1 61 61 LEU HG H 1 1.588 0.02 . . . . . . . . . . 6513 1 648 . 1 1 61 61 LEU HD11 H 1 0.885 0.02 . . . . . . . . . . 6513 1 649 . 1 1 61 61 LEU HD12 H 1 0.885 0.02 . . . . . . . . . . 6513 1 650 . 1 1 61 61 LEU HD13 H 1 0.885 0.02 . . . . . . . . . . 6513 1 651 . 1 1 61 61 LEU HD21 H 1 0.716 0.02 . . . . . . . . . . 6513 1 652 . 1 1 61 61 LEU HD22 H 1 0.716 0.02 . . . . . . . . . . 6513 1 653 . 1 1 61 61 LEU HD23 H 1 0.716 0.02 . . . . . . . . . . 6513 1 654 . 1 1 61 61 LEU CD1 C 13 25.870 0.06 . . . . . . . . . . 6513 1 655 . 1 1 61 61 LEU CD2 C 13 24.747 0.06 . . . . . . . . . . 6513 1 656 . 1 1 61 61 LEU C C 13 179.256 0.06 . . . . . . . . . . 6513 1 657 . 1 1 62 62 LEU N N 15 119.406 0.03 . . . . . . . . . . 6513 1 658 . 1 1 62 62 LEU H H 1 8.185 0.02 . . . . . . . . . . 6513 1 659 . 1 1 62 62 LEU CA C 13 57.764 0.06 . . . . . . . . . . 6513 1 660 . 1 1 62 62 LEU HA H 1 3.934 0.02 . . . . . . . . . . 6513 1 661 . 1 1 62 62 LEU C C 13 179.390 0.06 . . . . . . . . . . 6513 1 662 . 1 1 63 63 SER N N 15 117.369 0.03 . . . . . . . . . . 6513 1 663 . 1 1 63 63 SER H H 1 8.777 0.02 . . . . . . . . . . 6513 1 664 . 1 1 63 63 SER CA C 13 61.807 0.06 . . . . . . . . . . 6513 1 665 . 1 1 63 63 SER HA H 1 3.965 0.02 . . . . . . . . . . 6513 1 666 . 1 1 63 63 SER CB C 13 62.705 0.06 . . . . . . . . . . 6513 1 667 . 1 1 63 63 SER HB2 H 1 3.965 0.02 . . . . . . . . . . 6513 1 668 . 1 1 63 63 SER C C 13 178.128 0.06 . . . . . . . . . . 6513 1 669 . 1 1 64 64 MET N N 15 120.344 0.03 . . . . . . . . . . 6513 1 670 . 1 1 64 64 MET H H 1 7.435 0.02 . . . . . . . . . . 6513 1 671 . 1 1 64 64 MET CA C 13 57.315 0.06 . . . . . . . . . . 6513 1 672 . 1 1 64 64 MET HA H 1 4.267 0.02 . . . . . . . . . . 6513 1 673 . 1 1 64 64 MET CB C 13 31.485 0.06 . . . . . . . . . . 6513 1 674 . 1 1 64 64 MET HB2 H 1 2.201 0.02 . . . . . . . . . . 6513 1 675 . 1 1 64 64 MET CG C 13 31.710 0.06 . . . . . . . . . . 6513 1 676 . 1 1 64 64 MET HG2 H 1 2.724 0.02 . . . . . . . . . . 6513 1 677 . 1 1 64 64 MET HG3 H 1 2.602 0.02 . . . . . . . . . . 6513 1 678 . 1 1 64 64 MET C C 13 177.335 0.06 . . . . . . . . . . 6513 1 679 . 1 1 65 65 GLN N N 15 115.759 0.03 . . . . . . . . . . 6513 1 680 . 1 1 65 65 GLN H H 1 7.443 0.02 . . . . . . . . . . 6513 1 681 . 1 1 65 65 GLN CA C 13 55.069 0.06 . . . . . . . . . . 6513 1 682 . 1 1 65 65 GLN HA H 1 4.266 0.02 . . . . . . . . . . 6513 1 683 . 1 1 65 65 GLN CB C 13 28.790 0.06 . . . . . . . . . . 6513 1 684 . 1 1 65 65 GLN HB2 H 1 2.474 0.02 . . . . . . . . . . 6513 1 685 . 1 1 65 65 GLN HB3 H 1 2.010 0.02 . . . . . . . . . . 6513 1 686 . 1 1 65 65 GLN CG C 13 33.731 0.06 . . . . . . . . . . 6513 1 687 . 1 1 65 65 GLN HG2 H 1 2.640 0.02 . . . . . . . . . . 6513 1 688 . 1 1 65 65 GLN HG3 H 1 2.067 0.02 . . . . . . . . . . 6513 1 689 . 1 1 65 65 GLN C C 13 175.147 0.06 . . . . . . . . . . 6513 1 690 . 1 1 66 66 GLY N N 15 104.374 0.03 . . . . . . . . . . 6513 1 691 . 1 1 66 66 GLY H H 1 7.545 0.02 . . . . . . . . . . 6513 1 692 . 1 1 66 66 GLY CA C 13 43.838 0.06 . . . . . . . . . . 6513 1 693 . 1 1 66 66 GLY HA2 H 1 3.667 0.02 . . . . . . . . . . 6513 1 694 . 1 1 66 66 GLY C C 13 174.497 0.06 . . . . . . . . . . 6513 1 695 . 1 1 67 67 ALA N N 15 123.876 0.03 . . . . . . . . . . 6513 1 696 . 1 1 67 67 ALA H H 1 7.623 0.02 . . . . . . . . . . 6513 1 697 . 1 1 67 67 ALA CA C 13 50.127 0.06 . . . . . . . . . . 6513 1 698 . 1 1 67 67 ALA HA H 1 4.944 0.02 . . . . . . . . . . 6513 1 699 . 1 1 67 67 ALA HB1 H 1 1.120 0.02 . . . . . . . . . . 6513 1 700 . 1 1 67 67 ALA HB2 H 1 1.120 0.02 . . . . . . . . . . 6513 1 701 . 1 1 67 67 ALA HB3 H 1 1.120 0.02 . . . . . . . . . . 6513 1 702 . 1 1 67 67 ALA CB C 13 16.661 0.06 . . . . . . . . . . 6513 1 703 . 1 1 67 67 ALA C C 13 176.552 0.06 . . . . . . . . . . 6513 1 704 . 1 1 68 68 VAL N N 15 121.108 0.03 . . . . . . . . . . 6513 1 705 . 1 1 68 68 VAL H H 1 7.656 0.02 . . . . . . . . . . 6513 1 706 . 1 1 68 68 VAL CA C 13 64.278 0.06 . . . . . . . . . . 6513 1 707 . 1 1 68 68 VAL HA H 1 3.917 0.02 . . . . . . . . . . 6513 1 708 . 1 1 68 68 VAL CB C 13 31.934 0.06 . . . . . . . . . . 6513 1 709 . 1 1 68 68 VAL HB H 1 2.048 0.02 . . . . . . . . . . 6513 1 710 . 1 1 68 68 VAL HG11 H 1 0.886 0.02 . . . . . . . . . . 6513 1 711 . 1 1 68 68 VAL HG12 H 1 0.886 0.02 . . . . . . . . . . 6513 1 712 . 1 1 68 68 VAL HG13 H 1 0.886 0.02 . . . . . . . . . . 6513 1 713 . 1 1 68 68 VAL HG21 H 1 0.888 0.02 . . . . . . . . . . 6513 1 714 . 1 1 68 68 VAL HG22 H 1 0.888 0.02 . . . . . . . . . . 6513 1 715 . 1 1 68 68 VAL HG23 H 1 0.888 0.02 . . . . . . . . . . 6513 1 716 . 1 1 68 68 VAL CG1 C 13 20.255 0.06 . . . . . . . . . . 6513 1 717 . 1 1 68 68 VAL CG2 C 13 21.602 0.06 . . . . . . . . . . 6513 1 718 . 1 1 69 69 ASP CA C 13 55.293 0.06 . . . . . . . . . . 6513 1 719 . 1 1 69 69 ASP HA H 1 4.995 0.02 . . . . . . . . . . 6513 1 720 . 1 1 69 69 ASP CB C 13 40.918 0.06 . . . . . . . . . . 6513 1 721 . 1 1 69 69 ASP HB2 H 1 2.878 0.02 . . . . . . . . . . 6513 1 722 . 1 1 69 69 ASP HB3 H 1 2.347 0.02 . . . . . . . . . . 6513 1 723 . 1 1 70 70 ILE N N 15 120.133 0.03 . . . . . . . . . . 6513 1 724 . 1 1 70 70 ILE H H 1 7.802 0.02 . . . . . . . . . . 6513 1 725 . 1 1 70 70 ILE CA C 13 61.133 0.06 . . . . . . . . . . 6513 1 726 . 1 1 70 70 ILE HA H 1 3.927 0.02 . . . . . . . . . . 6513 1 727 . 1 1 70 70 ILE CB C 13 38.448 0.06 . . . . . . . . . . 6513 1 728 . 1 1 70 70 ILE HB H 1 1.901 0.02 . . . . . . . . . . 6513 1 729 . 1 1 70 70 ILE HG21 H 1 1.058 0.02 . . . . . . . . . . 6513 1 730 . 1 1 70 70 ILE HG22 H 1 1.058 0.02 . . . . . . . . . . 6513 1 731 . 1 1 70 70 ILE HG23 H 1 1.058 0.02 . . . . . . . . . . 6513 1 732 . 1 1 70 70 ILE CG2 C 13 20.030 0.06 . . . . . . . . . . 6513 1 733 . 1 1 70 70 ILE CG1 C 13 28.565 0.06 . . . . . . . . . . 6513 1 734 . 1 1 70 70 ILE HG12 H 1 1.348 0.02 . . . . . . . . . . 6513 1 735 . 1 1 70 70 ILE HD11 H 1 0.755 0.02 . . . . . . . . . . 6513 1 736 . 1 1 70 70 ILE HD12 H 1 0.755 0.02 . . . . . . . . . . 6513 1 737 . 1 1 70 70 ILE HD13 H 1 0.755 0.02 . . . . . . . . . . 6513 1 738 . 1 1 70 70 ILE CD1 C 13 14.640 0.06 . . . . . . . . . . 6513 1 739 . 1 1 70 70 ILE C C 13 175.854 0.06 . . . . . . . . . . 6513 1 740 . 1 1 71 71 ASN N N 15 121.796 0.03 . . . . . . . . . . 6513 1 741 . 1 1 71 71 ASN H H 1 8.130 0.02 . . . . . . . . . . 6513 1 742 . 1 1 71 71 ASN CA C 13 56.866 0.06 . . . . . . . . . . 6513 1 743 . 1 1 71 71 ASN HA H 1 4.420 0.02 . . . . . . . . . . 6513 1 744 . 1 1 71 71 ASN CB C 13 36.876 0.06 . . . . . . . . . . 6513 1 745 . 1 1 71 71 ASN HB2 H 1 2.764 0.02 . . . . . . . . . . 6513 1 746 . 1 1 71 71 ASN C C 13 177.488 0.06 . . . . . . . . . . 6513 1 747 . 1 1 72 72 ARG N N 15 120.489 0.03 . . . . . . . . . . 6513 1 748 . 1 1 72 72 ARG H H 1 7.697 0.02 . . . . . . . . . . 6513 1 749 . 1 1 72 72 ARG CA C 13 58.662 0.06 . . . . . . . . . . 6513 1 750 . 1 1 72 72 ARG HA H 1 4.028 0.02 . . . . . . . . . . 6513 1 751 . 1 1 72 72 ARG CB C 13 29.913 0.06 . . . . . . . . . . 6513 1 752 . 1 1 72 72 ARG HB2 H 1 1.804 0.02 . . . . . . . . . . 6513 1 753 . 1 1 72 72 ARG CG C 13 27.217 0.06 . . . . . . . . . . 6513 1 754 . 1 1 72 72 ARG HG2 H 1 1.700 0.02 . . . . . . . . . . 6513 1 755 . 1 1 72 72 ARG HG3 H 1 1.555 0.02 . . . . . . . . . . 6513 1 756 . 1 1 72 72 ARG CD C 13 43.389 0.06 . . . . . . . . . . 6513 1 757 . 1 1 72 72 ARG HD2 H 1 3.200 0.02 . . . . . . . . . . 6513 1 758 . 1 1 72 72 ARG HD3 H 1 3.129 0.02 . . . . . . . . . . 6513 1 759 . 1 1 72 72 ARG C C 13 178.663 0.06 . . . . . . . . . . 6513 1 760 . 1 1 73 73 LEU N N 15 120.293 0.03 . . . . . . . . . . 6513 1 761 . 1 1 73 73 LEU H H 1 7.779 0.02 . . . . . . . . . . 6513 1 762 . 1 1 73 73 LEU CA C 13 57.989 0.06 . . . . . . . . . . 6513 1 763 . 1 1 73 73 LEU HA H 1 3.933 0.02 . . . . . . . . . . 6513 1 764 . 1 1 73 73 LEU CB C 13 41.143 0.06 . . . . . . . . . . 6513 1 765 . 1 1 73 73 LEU HB2 H 1 2.147 0.02 . . . . . . . . . . 6513 1 766 . 1 1 73 73 LEU HB3 H 1 1.265 0.02 . . . . . . . . . . 6513 1 767 . 1 1 73 73 LEU CG C 13 27.442 0.06 . . . . . . . . . . 6513 1 768 . 1 1 73 73 LEU HG H 1 1.579 0.02 . . . . . . . . . . 6513 1 769 . 1 1 73 73 LEU HD11 H 1 0.721 0.02 . . . . . . . . . . 6513 1 770 . 1 1 73 73 LEU HD12 H 1 0.721 0.02 . . . . . . . . . . 6513 1 771 . 1 1 73 73 LEU HD13 H 1 0.721 0.02 . . . . . . . . . . 6513 1 772 . 1 1 73 73 LEU HD21 H 1 0.785 0.02 . . . . . . . . . . 6513 1 773 . 1 1 73 73 LEU HD22 H 1 0.785 0.02 . . . . . . . . . . 6513 1 774 . 1 1 73 73 LEU HD23 H 1 0.785 0.02 . . . . . . . . . . 6513 1 775 . 1 1 73 73 LEU CD1 C 13 25.870 0.06 . . . . . . . . . . 6513 1 776 . 1 1 73 73 LEU CD2 C 13 23.624 0.06 . . . . . . . . . . 6513 1 777 . 1 1 73 73 LEU C C 13 178.061 0.06 . . . . . . . . . . 6513 1 778 . 1 1 74 74 CYS N N 15 117.235 0.03 . . . . . . . . . . 6513 1 779 . 1 1 74 74 CYS H H 1 7.986 0.02 . . . . . . . . . . 6513 1 780 . 1 1 74 74 CYS CA C 13 64.727 0.06 . . . . . . . . . . 6513 1 781 . 1 1 74 74 CYS HA H 1 3.921 0.02 . . . . . . . . . . 6513 1 782 . 1 1 74 74 CYS CB C 13 26.319 0.06 . . . . . . . . . . 6513 1 783 . 1 1 74 74 CYS HB2 H 1 3.086 0.02 . . . . . . . . . . 6513 1 784 . 1 1 74 74 CYS HB3 H 1 2.720 0.02 . . . . . . . . . . 6513 1 785 . 1 1 74 74 CYS C C 13 176.322 0.06 . . . . . . . . . . 6513 1 786 . 1 1 75 75 GLU N N 15 118.403 0.03 . . . . . . . . . . 6513 1 787 . 1 1 75 75 GLU H H 1 8.029 0.02 . . . . . . . . . . 6513 1 788 . 1 1 75 75 GLU CA C 13 59.336 0.06 . . . . . . . . . . 6513 1 789 . 1 1 75 75 GLU HA H 1 3.866 0.02 . . . . . . . . . . 6513 1 790 . 1 1 75 75 GLU CB C 13 29.464 0.06 . . . . . . . . . . 6513 1 791 . 1 1 75 75 GLU HB2 H 1 2.000 0.02 . . . . . . . . . . 6513 1 792 . 1 1 75 75 GLU CG C 13 36.426 0.06 . . . . . . . . . . 6513 1 793 . 1 1 75 75 GLU HG2 H 1 2.338 0.02 . . . . . . . . . . 6513 1 794 . 1 1 75 75 GLU HG3 H 1 2.155 0.02 . . . . . . . . . . 6513 1 795 . 1 1 75 75 GLU C C 13 178.616 0.06 . . . . . . . . . . 6513 1 796 . 1 1 76 76 GLU N N 15 119.115 0.03 . . . . . . . . . . 6513 1 797 . 1 1 76 76 GLU H H 1 8.081 0.02 . . . . . . . . . . 6513 1 798 . 1 1 76 76 GLU CA C 13 59.336 0.06 . . . . . . . . . . 6513 1 799 . 1 1 76 76 GLU HA H 1 3.982 0.02 . . . . . . . . . . 6513 1 800 . 1 1 76 76 GLU CB C 13 29.913 0.06 . . . . . . . . . . 6513 1 801 . 1 1 76 76 GLU HB2 H 1 2.072 0.02 . . . . . . . . . . 6513 1 802 . 1 1 76 76 GLU CG C 13 36.876 0.06 . . . . . . . . . . 6513 1 803 . 1 1 76 76 GLU HG2 H 1 2.333 0.02 . . . . . . . . . . 6513 1 804 . 1 1 76 76 GLU HG3 H 1 2.156 0.02 . . . . . . . . . . 6513 1 805 . 1 1 76 76 GLU C C 13 178.941 0.06 . . . . . . . . . . 6513 1 806 . 1 1 77 77 MET N N 15 116.525 0.03 . . . . . . . . . . 6513 1 807 . 1 1 77 77 MET H H 1 8.042 0.02 . . . . . . . . . . 6513 1 808 . 1 1 77 77 MET CA C 13 59.336 0.06 . . . . . . . . . . 6513 1 809 . 1 1 77 77 MET HA H 1 3.946 0.02 . . . . . . . . . . 6513 1 810 . 1 1 77 77 MET C C 13 177.297 0.06 . . . . . . . . . . 6513 1 811 . 1 1 78 78 LEU N N 15 116.627 0.03 . . . . . . . . . . 6513 1 812 . 1 1 78 78 LEU H H 1 7.596 0.02 . . . . . . . . . . 6513 1 813 . 1 1 78 78 LEU CA C 13 56.416 0.06 . . . . . . . . . . 6513 1 814 . 1 1 78 78 LEU HA H 1 4.003 0.02 . . . . . . . . . . 6513 1 815 . 1 1 78 78 LEU CB C 13 41.592 0.06 . . . . . . . . . . 6513 1 816 . 1 1 78 78 LEU HB2 H 1 1.735 0.02 . . . . . . . . . . 6513 1 817 . 1 1 78 78 LEU HB3 H 1 1.419 0.02 . . . . . . . . . . 6513 1 818 . 1 1 78 78 LEU CG C 13 26.768 0.06 . . . . . . . . . . 6513 1 819 . 1 1 78 78 LEU HG H 1 1.586 0.02 . . . . . . . . . . 6513 1 820 . 1 1 78 78 LEU HD11 H 1 0.768 0.02 . . . . . . . . . . 6513 1 821 . 1 1 78 78 LEU HD12 H 1 0.768 0.02 . . . . . . . . . . 6513 1 822 . 1 1 78 78 LEU HD13 H 1 0.768 0.02 . . . . . . . . . . 6513 1 823 . 1 1 78 78 LEU HD21 H 1 0.648 0.02 . . . . . . . . . . 6513 1 824 . 1 1 78 78 LEU HD22 H 1 0.648 0.02 . . . . . . . . . . 6513 1 825 . 1 1 78 78 LEU HD23 H 1 0.648 0.02 . . . . . . . . . . 6513 1 826 . 1 1 78 78 LEU CD1 C 13 25.196 0.06 . . . . . . . . . . 6513 1 827 . 1 1 78 78 LEU CD2 C 13 22.501 0.06 . . . . . . . . . . 6513 1 828 . 1 1 78 78 LEU C C 13 178.950 0.06 . . . . . . . . . . 6513 1 829 . 1 1 79 79 ASP N N 15 120.758 0.03 . . . . . . . . . . 6513 1 830 . 1 1 79 79 ASP H H 1 8.013 0.02 . . . . . . . . . . 6513 1 831 . 1 1 79 79 ASP CA C 13 56.192 0.06 . . . . . . . . . . 6513 1 832 . 1 1 79 79 ASP HA H 1 4.427 0.02 . . . . . . . . . . 6513 1 833 . 1 1 79 79 ASP CB C 13 40.918 0.06 . . . . . . . . . . 6513 1 834 . 1 1 79 79 ASP HB2 H 1 2.651 0.02 . . . . . . . . . . 6513 1 835 . 1 1 79 79 ASP C C 13 177.479 0.06 . . . . . . . . . . 6513 1 836 . 1 1 80 80 ASN N N 15 117.619 0.03 . . . . . . . . . . 6513 1 837 . 1 1 80 80 ASN H H 1 8.251 0.02 . . . . . . . . . . 6513 1 838 . 1 1 80 80 ASN CA C 13 54.170 0.06 . . . . . . . . . . 6513 1 839 . 1 1 80 80 ASN HA H 1 4.547 0.02 . . . . . . . . . . 6513 1 840 . 1 1 80 80 ASN CB C 13 38.448 0.06 . . . . . . . . . . 6513 1 841 . 1 1 80 80 ASN HB2 H 1 2.754 0.02 . . . . . . . . . . 6513 1 842 . 1 1 80 80 ASN C C 13 176.169 0.06 . . . . . . . . . . 6513 1 843 . 1 1 81 81 ARG N N 15 119.263 0.03 . . . . . . . . . . 6513 1 844 . 1 1 81 81 ARG H H 1 7.791 0.02 . . . . . . . . . . 6513 1 845 . 1 1 81 81 ARG CA C 13 57.315 0.06 . . . . . . . . . . 6513 1 846 . 1 1 81 81 ARG HA H 1 4.141 0.02 . . . . . . . . . . 6513 1 847 . 1 1 81 81 ARG CB C 13 29.913 0.06 . . . . . . . . . . 6513 1 848 . 1 1 81 81 ARG HB2 H 1 1.816 0.02 . . . . . . . . . . 6513 1 849 . 1 1 81 81 ARG HB3 H 1 1.724 0.02 . . . . . . . . . . 6513 1 850 . 1 1 81 81 ARG CG C 13 26.993 0.06 . . . . . . . . . . 6513 1 851 . 1 1 81 81 ARG HG2 H 1 1.651 0.02 . . . . . . . . . . 6513 1 852 . 1 1 81 81 ARG CD C 13 42.940 0.06 . . . . . . . . . . 6513 1 853 . 1 1 81 81 ARG HD2 H 1 3.105 0.02 . . . . . . . . . . 6513 1 854 . 1 1 81 81 ARG HD3 H 1 2.918 0.02 . . . . . . . . . . 6513 1 855 . 1 1 81 81 ARG C C 13 176.848 0.06 . . . . . . . . . . 6513 1 856 . 1 1 82 82 ALA N N 15 122.982 0.03 . . . . . . . . . . 6513 1 857 . 1 1 82 82 ALA H H 1 7.977 0.02 . . . . . . . . . . 6513 1 858 . 1 1 82 82 ALA CA C 13 53.047 0.06 . . . . . . . . . . 6513 1 859 . 1 1 82 82 ALA HA H 1 4.245 0.02 . . . . . . . . . . 6513 1 860 . 1 1 82 82 ALA HB1 H 1 1.398 0.02 . . . . . . . . . . 6513 1 861 . 1 1 82 82 ALA HB2 H 1 1.398 0.02 . . . . . . . . . . 6513 1 862 . 1 1 82 82 ALA HB3 H 1 1.398 0.02 . . . . . . . . . . 6513 1 863 . 1 1 82 82 ALA CB C 13 18.682 0.06 . . . . . . . . . . 6513 1 864 . 1 1 82 82 ALA C C 13 178.272 0.06 . . . . . . . . . . 6513 1 865 . 1 1 83 83 THR N N 15 111.798 0.03 . . . . . . . . . . 6513 1 866 . 1 1 83 83 THR H H 1 7.901 0.02 . . . . . . . . . . 6513 1 867 . 1 1 83 83 THR CA C 13 62.031 0.06 . . . . . . . . . . 6513 1 868 . 1 1 83 83 THR HA H 1 4.253 0.02 . . . . . . . . . . 6513 1 869 . 1 1 83 83 THR CB C 13 69.893 0.06 . . . . . . . . . . 6513 1 870 . 1 1 83 83 THR HB H 1 4.203 0.02 . . . . . . . . . . 6513 1 871 . 1 1 83 83 THR HG21 H 1 1.169 0.02 . . . . . . . . . . 6513 1 872 . 1 1 83 83 THR HG22 H 1 1.169 0.02 . . . . . . . . . . 6513 1 873 . 1 1 83 83 THR HG23 H 1 1.169 0.02 . . . . . . . . . . 6513 1 874 . 1 1 83 83 THR CG2 C 13 21.602 0.06 . . . . . . . . . . 6513 1 875 . 1 1 83 83 THR C C 13 174.583 0.06 . . . . . . . . . . 6513 1 876 . 1 1 84 84 LEU N N 15 124.338 0.03 . . . . . . . . . . 6513 1 877 . 1 1 84 84 LEU H H 1 7.947 0.02 . . . . . . . . . . 6513 1 878 . 1 1 84 84 LEU CA C 13 55.293 0.06 . . . . . . . . . . 6513 1 879 . 1 1 84 84 LEU HA H 1 4.313 0.02 . . . . . . . . . . 6513 1 880 . 1 1 84 84 LEU CB C 13 42.266 0.06 . . . . . . . . . . 6513 1 881 . 1 1 84 84 LEU HB2 H 1 1.625 0.02 . . . . . . . . . . 6513 1 882 . 1 1 84 84 LEU HB3 H 1 1.564 0.02 . . . . . . . . . . 6513 1 883 . 1 1 84 84 LEU CG C 13 26.768 0.06 . . . . . . . . . . 6513 1 884 . 1 1 84 84 LEU HG H 1 1.598 0.02 . . . . . . . . . . 6513 1 885 . 1 1 84 84 LEU HD11 H 1 0.837 0.02 . . . . . . . . . . 6513 1 886 . 1 1 84 84 LEU HD12 H 1 0.837 0.02 . . . . . . . . . . 6513 1 887 . 1 1 84 84 LEU HD13 H 1 0.837 0.02 . . . . . . . . . . 6513 1 888 . 1 1 84 84 LEU HD21 H 1 0.793 0.02 . . . . . . . . . . 6513 1 889 . 1 1 84 84 LEU HD22 H 1 0.793 0.02 . . . . . . . . . . 6513 1 890 . 1 1 84 84 LEU HD23 H 1 0.793 0.02 . . . . . . . . . . 6513 1 891 . 1 1 84 84 LEU CD1 C 13 24.971 0.06 . . . . . . . . . . 6513 1 892 . 1 1 84 84 LEU CD2 C 13 23.399 0.06 . . . . . . . . . . 6513 1 893 . 1 1 84 84 LEU C C 13 176.418 0.06 . . . . . . . . . . 6513 1 894 . 1 1 85 85 GLN N N 15 125.512 0.03 . . . . . . . . . . 6513 1 895 . 1 1 85 85 GLN H H 1 7.740 0.02 . . . . . . . . . . 6513 1 896 . 1 1 85 85 GLN CA C 13 57.315 0.06 . . . . . . . . . . 6513 1 897 . 1 1 85 85 GLN HA H 1 4.087 0.02 . . . . . . . . . . 6513 1 898 . 1 1 85 85 GLN CB C 13 30.362 0.06 . . . . . . . . . . 6513 1 899 . 1 1 85 85 GLN HB2 H 1 2.061 0.02 . . . . . . . . . . 6513 1 900 . 1 1 85 85 GLN HB3 H 1 1.867 0.02 . . . . . . . . . . 6513 1 901 . 1 1 85 85 GLN CG C 13 34.180 0.06 . . . . . . . . . . 6513 1 902 . 1 1 85 85 GLN HG2 H 1 2.252 0.02 . . . . . . . . . . 6513 1 stop_ save_