data_36600 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36600 _Entry.Title ; Vaccinia Virus J5 ectodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-10-18 _Entry.Accession_date 2023-10-30 _Entry.Last_release_date 2023-10-30 _Entry.Original_release_date 2023-10-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 K. Carillo K. J. . . 36600 2 D. Tzou D. L. . . 36600 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Entry Fusion Complex Protein' . 36600 'VIRAL PROTEIN' . 36600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 182 36600 '15N chemical shifts' 61 36600 '1H chemical shifts' 61 36600 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 . . 2025-12-15 . original BMRB . 36600 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8WT5 'BMRB Entry Tracking System' 36600 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36600 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of Vaccinia Virus Protein J5 (2 - 68 a.a) ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. Carillo K. J. . . 36600 1 2 D. Tzou D. L. . . 36600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36600 _Assembly.ID 1 _Assembly.Name 'Vaccinia Virus J5 ectodomain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass 7792.966 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36600 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide sing . 1 entity_1 1 CYS 9 9 SG . 1 entity_1 1 CYS 18 18 SG . . A 9 CYS SG . . A 18 CYS SG 36600 1 2 disulfide sing . 1 entity_1 1 CYS 20 20 SG . 1 entity_1 1 CYS 45 45 SG . . A 20 CYS SG . . A 45 CYS SG 36600 1 3 disulfide sing . 1 entity_1 1 CYS 40 40 SG . 1 entity_1 1 CYS 63 63 SG . . A 40 CYS SG . . A 63 CYS SG 36600 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 9 9 HG A 9 CYS HG 36600 1 2 . 1 . CYS 18 18 HG A 18 CYS HG 36600 1 3 . 1 . CYS 20 20 HG A 20 CYS HG 36600 1 4 . 1 . CYS 45 45 HG A 45 CYS HG 36600 1 5 . 1 . CYS 40 40 HG A 40 CYS HG 36600 1 6 . 1 . CYS 63 63 HG A 63 CYS HG 36600 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 THR 1 . A 1 THR . start . . 36600 1 . 1 1 10 ASP 10 . A 10 ASP . middle . . 36600 1 . 1 1 11 ALA 11 . A 11 ALA . middle . . 36600 1 . 1 1 12 ASN 12 . A 12 ASN . middle . . 36600 1 . 1 1 13 LYS 13 . A 13 LYS . middle . . 36600 1 . 1 1 14 ASP 14 . A 14 ASP . middle . . 36600 1 . 1 1 15 ASP 15 . A 15 ASP . middle . . 36600 1 . 1 1 16 ILE 16 . A 16 ILE . middle . . 36600 1 . 1 1 17 ARG 17 . A 17 ARG . middle . . 36600 1 . 1 1 18 CYS 18 . A 18 CYS . middle . . 36600 1 . 1 1 19 LYS 19 . A 19 LYS . middle . . 36600 1 . 1 1 2 ASP 2 . A 2 ASP . middle . . 36600 1 . 1 1 20 CYS 20 . A 20 CYS . middle . . 36600 1 . 1 1 21 ILE 21 . A 21 ILE . middle . . 36600 1 . 1 1 22 TYR 22 . A 22 TYR . middle . . 36600 1 . 1 1 23 PRO 23 . A 23 PRO . middle no . 36600 1 . 1 1 24 ASP 24 . A 24 ASP . middle . . 36600 1 . 1 1 25 LYS 25 . A 25 LYS . middle . . 36600 1 . 1 1 26 SER 26 . A 26 SER . middle . . 36600 1 . 1 1 27 ILE 27 . A 27 ILE . middle . . 36600 1 . 1 1 28 VAL 28 . A 28 VAL . middle . . 36600 1 . 1 1 29 ARG 29 . A 29 ARG . middle . . 36600 1 . 1 1 3 GLU 3 . A 3 GLU . middle . . 36600 1 . 1 1 30 ILE 30 . A 30 ILE . middle . . 36600 1 . 1 1 31 GLY 31 . A 31 GLY . middle no . 36600 1 . 1 1 32 ILE 32 . A 32 ILE . middle . . 36600 1 . 1 1 33 ASP 33 . A 33 ASP . middle . . 36600 1 . 1 1 34 THR 34 . A 34 THR . middle . . 36600 1 . 1 1 35 ARG 35 . A 35 ARG . middle . . 36600 1 . 1 1 36 LEU 36 . A 36 LEU . middle . . 36600 1 . 1 1 37 PRO 37 . A 37 PRO . middle no . 36600 1 . 1 1 38 TYR 38 . A 38 TYR . middle . . 36600 1 . 1 1 39 TYR 39 . A 39 TYR . middle . . 36600 1 . 1 1 4 GLN 4 . A 4 GLN . middle . . 36600 1 . 1 1 40 CYS 40 . A 40 CYS . middle . . 36600 1 . 1 1 41 TRP 41 . A 41 TRP . middle . . 36600 1 . 1 1 42 TYR 42 . A 42 TYR . middle . . 36600 1 . 1 1 43 GLU 43 . A 43 GLU . middle . . 36600 1 . 1 1 44 PRO 44 . A 44 PRO . middle no . 36600 1 . 1 1 45 CYS 45 . A 45 CYS . middle . . 36600 1 . 1 1 46 LYS 46 . A 46 LYS . middle . . 36600 1 . 1 1 47 ARG 47 . A 47 ARG . middle . . 36600 1 . 1 1 48 SER 48 . A 48 SER . middle . . 36600 1 . 1 1 49 ASP 49 . A 49 ASP . middle . . 36600 1 . 1 1 5 ILE 5 . A 5 ILE . middle . . 36600 1 . 1 1 50 ALA 50 . A 50 ALA . middle . . 36600 1 . 1 1 51 LEU 51 . A 51 LEU . middle . . 36600 1 . 1 1 52 LEU 52 . A 52 LEU . middle . . 36600 1 . 1 1 53 PRO 53 . A 53 PRO . middle no . 36600 1 . 1 1 54 ALA 54 . A 54 ALA . middle . . 36600 1 . 1 1 55 SER 55 . A 55 SER . middle . . 36600 1 . 1 1 56 LEU 56 . A 56 LEU . middle . . 36600 1 . 1 1 57 LYS 57 . A 57 LYS . middle . . 36600 1 . 1 1 58 LYS 58 . A 58 LYS . middle . . 36600 1 . 1 1 59 ASN 59 . A 59 ASN . middle . . 36600 1 . 1 1 6 TYR 6 . A 6 TYR . middle . . 36600 1 . 1 1 60 ILE 60 . A 60 ILE . middle . . 36600 1 . 1 1 61 THR 61 . A 61 THR . middle . . 36600 1 . 1 1 62 LYS 62 . A 62 LYS . middle . . 36600 1 . 1 1 63 CYS 63 . A 63 CYS . middle . . 36600 1 . 1 1 64 ASN 64 . A 64 ASN . middle . . 36600 1 . 1 1 65 VAL 65 . A 65 VAL . middle . . 36600 1 . 1 1 66 SER 66 . A 66 SER . middle . . 36600 1 . 1 1 67 ASP 67 . A 67 ASP . end . . 36600 1 . 1 1 7 ALA 7 . A 7 ALA . middle . . 36600 1 . 1 1 8 PHE 8 . A 8 PHE . middle . . 36600 1 . 1 1 9 CYS 9 . A 9 CYS . middle . . 36600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36600 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Protein J5' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TDEQIYAFCDANKDDIRCKC IYPDKSIVRIGIDTRLPYYC WYEPCKRSDALLPASLKKNI TKCNVSD ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7792.966 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 THR . 36600 1 2 2 ASP . 36600 1 3 3 GLU . 36600 1 4 4 GLN . 36600 1 5 5 ILE . 36600 1 6 6 TYR . 36600 1 7 7 ALA . 36600 1 8 8 PHE . 36600 1 9 9 CYS . 36600 1 10 10 ASP . 36600 1 11 11 ALA . 36600 1 12 12 ASN . 36600 1 13 13 LYS . 36600 1 14 14 ASP . 36600 1 15 15 ASP . 36600 1 16 16 ILE . 36600 1 17 17 ARG . 36600 1 18 18 CYS . 36600 1 19 19 LYS . 36600 1 20 20 CYS . 36600 1 21 21 ILE . 36600 1 22 22 TYR . 36600 1 23 23 PRO . 36600 1 24 24 ASP . 36600 1 25 25 LYS . 36600 1 26 26 SER . 36600 1 27 27 ILE . 36600 1 28 28 VAL . 36600 1 29 29 ARG . 36600 1 30 30 ILE . 36600 1 31 31 GLY . 36600 1 32 32 ILE . 36600 1 33 33 ASP . 36600 1 34 34 THR . 36600 1 35 35 ARG . 36600 1 36 36 LEU . 36600 1 37 37 PRO . 36600 1 38 38 TYR . 36600 1 39 39 TYR . 36600 1 40 40 CYS . 36600 1 41 41 TRP . 36600 1 42 42 TYR . 36600 1 43 43 GLU . 36600 1 44 44 PRO . 36600 1 45 45 CYS . 36600 1 46 46 LYS . 36600 1 47 47 ARG . 36600 1 48 48 SER . 36600 1 49 49 ASP . 36600 1 50 50 ALA . 36600 1 51 51 LEU . 36600 1 52 52 LEU . 36600 1 53 53 PRO . 36600 1 54 54 ALA . 36600 1 55 55 SER . 36600 1 56 56 LEU . 36600 1 57 57 LYS . 36600 1 58 58 LYS . 36600 1 59 59 ASN . 36600 1 60 60 ILE . 36600 1 61 61 THR . 36600 1 62 62 LYS . 36600 1 63 63 CYS . 36600 1 64 64 ASN . 36600 1 65 65 VAL . 36600 1 66 66 SER . 36600 1 67 67 ASP . 36600 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 . THR 1 1 36600 1 . ASP 2 2 36600 1 . GLU 3 3 36600 1 . GLN 4 4 36600 1 . ILE 5 5 36600 1 . TYR 6 6 36600 1 . ALA 7 7 36600 1 . PHE 8 8 36600 1 . CYS 9 9 36600 1 . ASP 10 10 36600 1 . ALA 11 11 36600 1 . ASN 12 12 36600 1 . LYS 13 13 36600 1 . ASP 14 14 36600 1 . ASP 15 15 36600 1 . ILE 16 16 36600 1 . ARG 17 17 36600 1 . CYS 18 18 36600 1 . LYS 19 19 36600 1 . CYS 20 20 36600 1 . ILE 21 21 36600 1 . TYR 22 22 36600 1 . PRO 23 23 36600 1 . ASP 24 24 36600 1 . LYS 25 25 36600 1 . SER 26 26 36600 1 . ILE 27 27 36600 1 . VAL 28 28 36600 1 . ARG 29 29 36600 1 . ILE 30 30 36600 1 . GLY 31 31 36600 1 . ILE 32 32 36600 1 . ASP 33 33 36600 1 . THR 34 34 36600 1 . ARG 35 35 36600 1 . LEU 36 36 36600 1 . PRO 37 37 36600 1 . TYR 38 38 36600 1 . TYR 39 39 36600 1 . CYS 40 40 36600 1 . TRP 41 41 36600 1 . TYR 42 42 36600 1 . GLU 43 43 36600 1 . PRO 44 44 36600 1 . CYS 45 45 36600 1 . LYS 46 46 36600 1 . ARG 47 47 36600 1 . SER 48 48 36600 1 . ASP 49 49 36600 1 . ALA 50 50 36600 1 . LEU 51 51 36600 1 . LEU 52 52 36600 1 . PRO 53 53 36600 1 . ALA 54 54 36600 1 . SER 55 55 36600 1 . LEU 56 56 36600 1 . LYS 57 57 36600 1 . LYS 58 58 36600 1 . ASN 59 59 36600 1 . ILE 60 60 36600 1 . THR 61 61 36600 1 . LYS 62 62 36600 1 . CYS 63 63 36600 1 . ASN 64 64 36600 1 . VAL 65 65 36600 1 . SER 66 66 36600 1 . ASP 67 67 36600 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 36600 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 696871 organism . 'Vaccinia virus Western Reserve' 'Vaccinia virus Western Reserve' . . Viruses Bamfordvirae Orthopoxvirus vaccinia . . . . . . . . . . . MVA089L . 36600 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 36600 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli . . . . . . . . . . 36600 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36600 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5 mM [U-100% 13C; U-100% 15N] Vaccinia Virus Protein J5, 137 mM no label sodium chloride, 2.7 mM no label potassium chloride, 10 mM no label disodium phosphate, 1.8 mM no label potassium dihydrogen phosphate, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Vaccinia Virus Protein J5' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 0.5 . . mM . . . . 36600 1 2 'potassium chloride' 'natural abundance' . . . . . salt 2.7 . . mM . . . . 36600 1 3 'sodium chloride' 'natural abundance' . . . . . salt 137 . . mM . . . . 36600 1 4 'disodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36600 1 5 'potassium dihydrogen phosphate' 'natural abundance' . . . . . buffer 1.8 . . mM . . . . 36600 1 6 H2O 'natural abundance' . . . . . solvent 90.0 . . % . . . . 36600 1 7 D2O [U-2H] . . . . . solvent 10.0 . . % . . . . 36600 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36600 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 8.1 . mM 36600 1 pH 6.5 . pH 36600 1 pressure 1 . atm 36600 1 temperature 298 . K 36600 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36600 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 36600 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36600 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36600 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 4.3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36600 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36600 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36600 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version 4.3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36600 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36600 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36600 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36600 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36600 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36600 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36600 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36600 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36600 _Software.ID 6 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36600 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36600 6 stop_ save_ save_software_7 _Software.Sf_category software _Software.Sf_framecode software_7 _Software.Entry_ID 36600 _Software.ID 7 _Software.Type . _Software.Name CARA _Software.Version 1.8.4 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 36600 7 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36600 7 stop_ 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 36600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'BRUKER AVANCE III 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36600 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 'BRUKER AVANCE III 600' . 600 . . . 36600 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36600 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 2 '3D 1H-13C NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 3 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 4 '3D HBHA(CO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 5 '3D CBCA(CO)NH' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 6 '3D HNCA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 7 '3D HN(CO)CA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 8 '3D HCCH-COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 9 '3D HCCH-TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 10 '3D HN(COCA)CB' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 11 '3D HNCO' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36600 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36600 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36600 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36600 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36600 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36600 1 2 '3D 1H-13C NOESY' 1 $sample_1 isotropic 36600 1 3 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36600 1 4 '3D HBHA(CO)NH' 1 $sample_1 isotropic 36600 1 5 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36600 1 6 '3D HNCA' 1 $sample_1 isotropic 36600 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 36600 1 8 '3D HCCH-COSY' 1 $sample_1 isotropic 36600 1 9 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36600 1 10 '3D HN(COCA)CB' 1 $sample_1 isotropic 36600 1 11 '3D HNCO' 1 $sample_1 isotropic 36600 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 THR H1 H 1 8.810 0.020 . 1 . . . . A 1 THR H1 . 36600 1 2 . 1 . 1 1 1 THR C C 13 173.443 0.3 . 1 . . . . A 1 THR C . 36600 1 3 . 1 . 1 1 1 THR CA C 13 61.016 0.3 . 1 . . . . A 1 THR CA . 36600 1 4 . 1 . 1 1 1 THR CB C 13 70.460 0.3 . 1 . . . . A 1 THR CB . 36600 1 5 . 1 . 1 1 1 THR N N 15 115.026 0.3 . 1 . . . . A 1 THR N . 36600 1 6 . 1 . 1 2 2 ASP H H 1 9.167 0.020 . 1 . . . . A 2 ASP H . 36600 1 7 . 1 . 1 2 2 ASP C C 13 176.364 0.3 . 1 . . . . A 2 ASP C . 36600 1 8 . 1 . 1 2 2 ASP CA C 13 57.873 0.3 . 1 . . . . A 2 ASP CA . 36600 1 9 . 1 . 1 2 2 ASP CB C 13 39.297 0.3 . 1 . . . . A 2 ASP CB . 36600 1 10 . 1 . 1 2 2 ASP N N 15 122.443 0.3 . 1 . . . . A 2 ASP N . 36600 1 11 . 1 . 1 3 3 GLU H H 1 8.678 0.020 . 1 . . . . A 3 GLU H . 36600 1 12 . 1 . 1 3 3 GLU C C 13 177.931 0.3 . 1 . . . . A 3 GLU C . 36600 1 13 . 1 . 1 3 3 GLU CA C 13 60.424 0.3 . 1 . . . . A 3 GLU CA . 36600 1 14 . 1 . 1 3 3 GLU CB C 13 29.043 0.3 . 1 . . . . A 3 GLU CB . 36600 1 15 . 1 . 1 3 3 GLU N N 15 117.714 0.3 . 1 . . . . A 3 GLU N . 36600 1 16 . 1 . 1 4 4 GLN H H 1 7.763 0.020 . 1 . . . . A 4 GLN H . 36600 1 17 . 1 . 1 4 4 GLN C C 13 177.588 0.3 . 1 . . . . A 4 GLN C . 36600 1 18 . 1 . 1 4 4 GLN CA C 13 58.487 0.3 . 1 . . . . A 4 GLN CA . 36600 1 19 . 1 . 1 4 4 GLN CB C 13 28.564 0.3 . 1 . . . . A 4 GLN CB . 36600 1 20 . 1 . 1 4 4 GLN N N 15 119.298 0.3 . 1 . . . . A 4 GLN N . 36600 1 21 . 1 . 1 5 5 ILE H H 1 8.122 0.020 . 1 . . . . A 5 ILE H . 36600 1 22 . 1 . 1 5 5 ILE C C 13 176.844 0.3 . 1 . . . . A 5 ILE C . 36600 1 23 . 1 . 1 5 5 ILE CA C 13 65.866 0.3 . 1 . . . . A 5 ILE CA . 36600 1 24 . 1 . 1 5 5 ILE CB C 13 37.693 0.3 . 1 . . . . A 5 ILE CB . 36600 1 25 . 1 . 1 5 5 ILE N N 15 122.912 0.3 . 1 . . . . A 5 ILE N . 36600 1 26 . 1 . 1 6 6 TYR H H 1 8.646 0.020 . 1 . . . . A 6 TYR H . 36600 1 27 . 1 . 1 6 6 TYR C C 13 176.183 0.3 . 1 . . . . A 6 TYR C . 36600 1 28 . 1 . 1 6 6 TYR CA C 13 63.125 0.3 . 1 . . . . A 6 TYR CA . 36600 1 29 . 1 . 1 6 6 TYR CB C 13 37.008 0.3 . 1 . . . . A 6 TYR CB . 36600 1 30 . 1 . 1 6 6 TYR N N 15 118.138 0.3 . 1 . . . . A 6 TYR N . 36600 1 31 . 1 . 1 7 7 ALA H H 1 8.181 0.020 . 1 . . . . A 7 ALA H . 36600 1 32 . 1 . 1 7 7 ALA C C 13 179.060 0.3 . 1 . . . . A 7 ALA C . 36600 1 33 . 1 . 1 7 7 ALA CA C 13 55.451 0.3 . 1 . . . . A 7 ALA CA . 36600 1 34 . 1 . 1 7 7 ALA CB C 13 17.679 0.3 . 1 . . . . A 7 ALA CB . 36600 1 35 . 1 . 1 7 7 ALA N N 15 120.236 0.3 . 1 . . . . A 7 ALA N . 36600 1 36 . 1 . 1 8 8 PHE H H 1 7.901 0.020 . 1 . . . . A 8 PHE H . 36600 1 37 . 1 . 1 8 8 PHE C C 13 177.721 0.3 . 1 . . . . A 8 PHE C . 36600 1 38 . 1 . 1 8 8 PHE CA C 13 61.591 0.3 . 1 . . . . A 8 PHE CA . 36600 1 39 . 1 . 1 8 8 PHE CB C 13 39.056 0.3 . 1 . . . . A 8 PHE CB . 36600 1 40 . 1 . 1 8 8 PHE N N 15 117.185 0.3 . 1 . . . . A 8 PHE N . 36600 1 41 . 1 . 1 9 9 CYS H H 1 7.214 0.020 . 1 . . . . A 9 CYS H . 36600 1 42 . 1 . 1 9 9 CYS C C 13 174.727 0.3 . 1 . . . . A 9 CYS C . 36600 1 43 . 1 . 1 9 9 CYS CA C 13 57.141 0.3 . 1 . . . . A 9 CYS CA . 36600 1 44 . 1 . 1 9 9 CYS CB C 13 32.510 0.3 . 1 . . . . A 9 CYS CB . 36600 1 45 . 1 . 1 9 9 CYS N N 15 120.258 0.3 . 1 . . . . A 9 CYS N . 36600 1 46 . 1 . 1 10 10 ASP H H 1 9.155 0.020 . 1 . . . . A 10 ASP H . 36600 1 47 . 1 . 1 10 10 ASP C C 13 176.232 0.3 . 1 . . . . A 10 ASP C . 36600 1 48 . 1 . 1 10 10 ASP CA C 13 57.510 0.3 . 1 . . . . A 10 ASP CA . 36600 1 49 . 1 . 1 10 10 ASP CB C 13 40.133 0.3 . 1 . . . . A 10 ASP CB . 36600 1 50 . 1 . 1 10 10 ASP N N 15 120.012 0.3 . 1 . . . . A 10 ASP N . 36600 1 51 . 1 . 1 11 11 ALA H H 1 6.770 0.020 . 1 . . . . A 11 ALA H . 36600 1 52 . 1 . 1 11 11 ALA C C 13 174.965 0.3 . 1 . . . . A 11 ALA C . 36600 1 53 . 1 . 1 11 11 ALA CA C 13 51.625 0.3 . 1 . . . . A 11 ALA CA . 36600 1 54 . 1 . 1 11 11 ALA CB C 13 19.540 0.3 . 1 . . . . A 11 ALA CB . 36600 1 55 . 1 . 1 11 11 ALA N N 15 117.757 0.3 . 1 . . . . A 11 ALA N . 36600 1 56 . 1 . 1 12 12 ASN H H 1 7.363 0.020 . 1 . . . . A 12 ASN H . 36600 1 57 . 1 . 1 12 12 ASN C C 13 172.494 0.3 . 1 . . . . A 12 ASN C . 36600 1 58 . 1 . 1 12 12 ASN CA C 13 51.985 0.3 . 1 . . . . A 12 ASN CA . 36600 1 59 . 1 . 1 12 12 ASN CB C 13 39.605 0.3 . 1 . . . . A 12 ASN CB . 36600 1 60 . 1 . 1 12 12 ASN N N 15 120.553 0.3 . 1 . . . . A 12 ASN N . 36600 1 61 . 1 . 1 13 13 LYS H H 1 7.853 0.020 . 1 . . . . A 13 LYS H . 36600 1 62 . 1 . 1 13 13 LYS C C 13 175.648 0.3 . 1 . . . . A 13 LYS C . 36600 1 63 . 1 . 1 13 13 LYS CA C 13 59.976 0.3 . 1 . . . . A 13 LYS CA . 36600 1 64 . 1 . 1 13 13 LYS CB C 13 32.522 0.3 . 1 . . . . A 13 LYS CB . 36600 1 65 . 1 . 1 13 13 LYS N N 15 118.109 0.3 . 1 . . . . A 13 LYS N . 36600 1 66 . 1 . 1 14 14 ASP H H 1 8.169 0.020 . 1 . . . . A 14 ASP H . 36600 1 67 . 1 . 1 14 14 ASP C C 13 174.242 0.3 . 1 . . . . A 14 ASP C . 36600 1 68 . 1 . 1 14 14 ASP CA C 13 53.580 0.3 . 1 . . . . A 14 ASP CA . 36600 1 69 . 1 . 1 14 14 ASP CB C 13 40.997 0.3 . 1 . . . . A 14 ASP CB . 36600 1 70 . 1 . 1 14 14 ASP N N 15 112.589 0.3 . 1 . . . . A 14 ASP N . 36600 1 71 . 1 . 1 15 15 ASP H H 1 7.654 0.020 . 1 . . . . A 15 ASP H . 36600 1 72 . 1 . 1 15 15 ASP C C 13 176.596 0.3 . 1 . . . . A 15 ASP C . 36600 1 73 . 1 . 1 15 15 ASP CA C 13 54.324 0.3 . 1 . . . . A 15 ASP CA . 36600 1 74 . 1 . 1 15 15 ASP CB C 13 43.305 0.3 . 1 . . . . A 15 ASP CB . 36600 1 75 . 1 . 1 15 15 ASP N N 15 123.497 0.3 . 1 . . . . A 15 ASP N . 36600 1 76 . 1 . 1 16 16 ILE H H 1 9.034 0.020 . 1 . . . . A 16 ILE H . 36600 1 77 . 1 . 1 16 16 ILE C C 13 175.109 0.3 . 1 . . . . A 16 ILE C . 36600 1 78 . 1 . 1 16 16 ILE CA C 13 62.583 0.3 . 1 . . . . A 16 ILE CA . 36600 1 79 . 1 . 1 16 16 ILE CB C 13 38.144 0.3 . 1 . . . . A 16 ILE CB . 36600 1 80 . 1 . 1 16 16 ILE N N 15 130.320 0.3 . 1 . . . . A 16 ILE N . 36600 1 81 . 1 . 1 17 17 ARG H H 1 9.382 0.020 . 1 . . . . A 17 ARG H . 36600 1 82 . 1 . 1 17 17 ARG C C 13 172.097 0.3 . 1 . . . . A 17 ARG C . 36600 1 83 . 1 . 1 17 17 ARG CA C 13 58.304 0.3 . 1 . . . . A 17 ARG CA . 36600 1 84 . 1 . 1 17 17 ARG CB C 13 30.208 0.3 . 1 . . . . A 17 ARG CB . 36600 1 85 . 1 . 1 17 17 ARG N N 15 121.345 0.3 . 1 . . . . A 17 ARG N . 36600 1 86 . 1 . 1 18 18 CYS H H 1 8.669 0.020 . 1 . . . . A 18 CYS H . 36600 1 87 . 1 . 1 18 18 CYS C C 13 173.635 0.3 . 1 . . . . A 18 CYS C . 36600 1 88 . 1 . 1 18 18 CYS CA C 13 58.605 0.3 . 1 . . . . A 18 CYS CA . 36600 1 89 . 1 . 1 18 18 CYS CB C 13 33.487 0.3 . 1 . . . . A 18 CYS CB . 36600 1 90 . 1 . 1 18 18 CYS N N 15 114.564 0.3 . 1 . . . . A 18 CYS N . 36600 1 91 . 1 . 1 19 19 LYS H H 1 8.011 0.020 . 1 . . . . A 19 LYS H . 36600 1 92 . 1 . 1 19 19 LYS C C 13 172.842 0.3 . 1 . . . . A 19 LYS C . 36600 1 93 . 1 . 1 19 19 LYS CA C 13 57.610 0.3 . 1 . . . . A 19 LYS CA . 36600 1 94 . 1 . 1 19 19 LYS CB C 13 32.521 0.3 . 1 . . . . A 19 LYS CB . 36600 1 95 . 1 . 1 19 19 LYS N N 15 126.710 0.3 . 1 . . . . A 19 LYS N . 36600 1 96 . 1 . 1 20 20 CYS H H 1 8.486 0.020 . 1 . . . . A 20 CYS H . 36600 1 97 . 1 . 1 20 20 CYS C C 13 173.857 0.3 . 1 . . . . A 20 CYS C . 36600 1 98 . 1 . 1 20 20 CYS CA C 13 58.862 0.3 . 1 . . . . A 20 CYS CA . 36600 1 99 . 1 . 1 20 20 CYS CB C 13 33.165 0.3 . 1 . . . . A 20 CYS CB . 36600 1 100 . 1 . 1 20 20 CYS N N 15 118.427 0.3 . 1 . . . . A 20 CYS N . 36600 1 101 . 1 . 1 21 21 ILE H H 1 7.525 0.020 . 1 . . . . A 21 ILE H . 36600 1 102 . 1 . 1 21 21 ILE C C 13 177.588 0.3 . 1 . . . . A 21 ILE C . 36600 1 103 . 1 . 1 21 21 ILE CA C 13 60.653 0.3 . 1 . . . . A 21 ILE CA . 36600 1 104 . 1 . 1 21 21 ILE CB C 13 37.666 0.3 . 1 . . . . A 21 ILE CB . 36600 1 105 . 1 . 1 21 21 ILE N N 15 121.102 0.3 . 1 . . . . A 21 ILE N . 36600 1 106 . 1 . 1 22 22 TYR H H 1 9.274 0.020 . 1 . . . . A 22 TYR H . 36600 1 107 . 1 . 1 22 22 TYR C C 13 175.339 0.3 . 1 . . . . A 22 TYR C . 36600 1 108 . 1 . 1 22 22 TYR CA C 13 58.068 0.3 . 1 . . . . A 22 TYR CA . 36600 1 109 . 1 . 1 22 22 TYR CB C 13 38.961 0.3 . 1 . . . . A 22 TYR CB . 36600 1 110 . 1 . 1 22 22 TYR N N 15 117.463 0.3 . 1 . . . . A 22 TYR N . 36600 1 111 . 1 . 1 24 24 ASP H H 1 7.873 0.020 . 1 . . . . A 24 ASP H . 36600 1 112 . 1 . 1 24 24 ASP C C 13 175.008 0.3 . 1 . . . . A 24 ASP C . 36600 1 113 . 1 . 1 24 24 ASP CA C 13 55.754 0.3 . 1 . . . . A 24 ASP CA . 36600 1 114 . 1 . 1 24 24 ASP CB C 13 42.737 0.3 . 1 . . . . A 24 ASP CB . 36600 1 115 . 1 . 1 24 24 ASP N N 15 111.335 0.3 . 1 . . . . A 24 ASP N . 36600 1 116 . 1 . 1 25 25 LYS H H 1 8.606 0.020 . 1 . . . . A 25 LYS H . 36600 1 117 . 1 . 1 25 25 LYS C C 13 177.059 0.3 . 1 . . . . A 25 LYS C . 36600 1 118 . 1 . 1 25 25 LYS CA C 13 56.254 0.3 . 1 . . . . A 25 LYS CA . 36600 1 119 . 1 . 1 25 25 LYS CB C 13 32.582 0.3 . 1 . . . . A 25 LYS CB . 36600 1 120 . 1 . 1 25 25 LYS N N 15 123.691 0.3 . 1 . . . . A 25 LYS N . 36600 1 121 . 1 . 1 26 26 SER H H 1 9.151 0.020 . 1 . . . . A 26 SER H . 36600 1 122 . 1 . 1 26 26 SER C C 13 177.796 0.3 . 1 . . . . A 26 SER C . 36600 1 123 . 1 . 1 26 26 SER CA C 13 60.700 0.3 . 1 . . . . A 26 SER CA . 36600 1 124 . 1 . 1 26 26 SER CB C 13 62.650 0.3 . 1 . . . . A 26 SER CB . 36600 1 125 . 1 . 1 26 26 SER N N 15 119.709 0.3 . 1 . . . . A 26 SER N . 36600 1 126 . 1 . 1 28 28 VAL H H 1 7.377 0.020 . 1 . . . . A 28 VAL H . 36600 1 127 . 1 . 1 28 28 VAL C C 13 174.314 0.3 . 1 . . . . A 28 VAL C . 36600 1 128 . 1 . 1 28 28 VAL CA C 13 62.459 0.3 . 1 . . . . A 28 VAL CA . 36600 1 129 . 1 . 1 28 28 VAL CB C 13 31.324 0.3 . 1 . . . . A 28 VAL CB . 36600 1 130 . 1 . 1 28 28 VAL N N 15 115.417 0.3 . 1 . . . . A 28 VAL N . 36600 1 131 . 1 . 1 29 29 ARG H H 1 7.794 0.020 . 1 . . . . A 29 ARG H . 36600 1 132 . 1 . 1 29 29 ARG C C 13 174.661 0.3 . 1 . . . . A 29 ARG C . 36600 1 133 . 1 . 1 29 29 ARG CA C 13 57.363 0.3 . 1 . . . . A 29 ARG CA . 36600 1 134 . 1 . 1 29 29 ARG CB C 13 31.099 0.3 . 1 . . . . A 29 ARG CB . 36600 1 135 . 1 . 1 29 29 ARG N N 15 129.810 0.3 . 1 . . . . A 29 ARG N . 36600 1 136 . 1 . 1 30 30 ILE H H 1 8.121 0.020 . 1 . . . . A 30 ILE H . 36600 1 137 . 1 . 1 30 30 ILE C C 13 172.031 0.3 . 1 . . . . A 30 ILE C . 36600 1 138 . 1 . 1 30 30 ILE CA C 13 61.653 0.3 . 1 . . . . A 30 ILE CA . 36600 1 139 . 1 . 1 30 30 ILE CB C 13 39.015 0.3 . 1 . . . . A 30 ILE CB . 36600 1 140 . 1 . 1 30 30 ILE N N 15 116.432 0.3 . 1 . . . . A 30 ILE N . 36600 1 141 . 1 . 1 31 31 GLY H H 1 7.944 0.020 . 1 . . . . A 31 GLY H . 36600 1 142 . 1 . 1 31 31 GLY C C 13 173.735 0.3 . 1 . . . . A 31 GLY C . 36600 1 143 . 1 . 1 31 31 GLY CA C 13 43.882 0.3 . 1 . . . . A 31 GLY CA . 36600 1 144 . 1 . 1 31 31 GLY N N 15 108.826 0.3 . 1 . . . . A 31 GLY N . 36600 1 145 . 1 . 1 32 32 ILE H H 1 9.343 0.020 . 1 . . . . A 32 ILE H . 36600 1 146 . 1 . 1 32 32 ILE C C 13 175.604 0.3 . 1 . . . . A 32 ILE C . 36600 1 147 . 1 . 1 32 32 ILE CA C 13 61.761 0.3 . 1 . . . . A 32 ILE CA . 36600 1 148 . 1 . 1 32 32 ILE CB C 13 37.874 0.3 . 1 . . . . A 32 ILE CB . 36600 1 149 . 1 . 1 32 32 ILE N N 15 109.217 0.3 . 1 . . . . A 32 ILE N . 36600 1 150 . 1 . 1 33 33 ASP H H 1 7.176 0.020 . 1 . . . . A 33 ASP H . 36600 1 151 . 1 . 1 33 33 ASP C C 13 173.404 0.3 . 1 . . . . A 33 ASP C . 36600 1 152 . 1 . 1 33 33 ASP CA C 13 54.500 0.3 . 1 . . . . A 33 ASP CA . 36600 1 153 . 1 . 1 33 33 ASP CB C 13 41.946 0.3 . 1 . . . . A 33 ASP CB . 36600 1 154 . 1 . 1 33 33 ASP N N 15 117.423 0.3 . 1 . . . . A 33 ASP N . 36600 1 155 . 1 . 1 34 34 THR H H 1 8.196 0.020 . 1 . . . . A 34 THR H . 36600 1 156 . 1 . 1 34 34 THR C C 13 172.097 0.3 . 1 . . . . A 34 THR C . 36600 1 157 . 1 . 1 34 34 THR CA C 13 62.025 0.3 . 1 . . . . A 34 THR CA . 36600 1 158 . 1 . 1 34 34 THR CB C 13 68.910 0.3 . 1 . . . . A 34 THR CB . 36600 1 159 . 1 . 1 34 34 THR N N 15 115.722 0.3 . 1 . . . . A 34 THR N . 36600 1 160 . 1 . 1 35 35 ARG H H 1 8.391 0.020 . 1 . . . . A 35 ARG H . 36600 1 161 . 1 . 1 35 35 ARG C C 13 175.190 0.3 . 1 . . . . A 35 ARG C . 36600 1 162 . 1 . 1 35 35 ARG CA C 13 56.009 0.3 . 1 . . . . A 35 ARG CA . 36600 1 163 . 1 . 1 35 35 ARG CB C 13 30.642 0.3 . 1 . . . . A 35 ARG CB . 36600 1 164 . 1 . 1 35 35 ARG N N 15 124.205 0.3 . 1 . . . . A 35 ARG N . 36600 1 165 . 1 . 1 36 36 LEU H H 1 7.962 0.020 . 1 . . . . A 36 LEU H . 36600 1 166 . 1 . 1 36 36 LEU C C 13 175.438 0.3 . 1 . . . . A 36 LEU C . 36600 1 167 . 1 . 1 36 36 LEU CA C 13 57.399 0.3 . 1 . . . . A 36 LEU CA . 36600 1 168 . 1 . 1 36 36 LEU CB C 13 38.782 0.3 . 1 . . . . A 36 LEU CB . 36600 1 169 . 1 . 1 36 36 LEU N N 15 126.607 0.3 . 1 . . . . A 36 LEU N . 36600 1 170 . 1 . 1 38 38 TYR H H 1 7.680 0.020 . 1 . . . . A 38 TYR H . 36600 1 171 . 1 . 1 38 38 TYR C C 13 178.548 0.3 . 1 . . . . A 38 TYR C . 36600 1 172 . 1 . 1 38 38 TYR CA C 13 57.374 0.3 . 1 . . . . A 38 TYR CA . 36600 1 173 . 1 . 1 38 38 TYR CB C 13 38.659 0.3 . 1 . . . . A 38 TYR CB . 36600 1 174 . 1 . 1 38 38 TYR N N 15 117.320 0.3 . 1 . . . . A 38 TYR N . 36600 1 175 . 1 . 1 39 39 TYR H H 1 9.275 0.020 . 1 . . . . A 39 TYR H . 36600 1 176 . 1 . 1 39 39 TYR C C 13 177.820 0.3 . 1 . . . . A 39 TYR C . 36600 1 177 . 1 . 1 39 39 TYR CA C 13 61.993 0.3 . 1 . . . . A 39 TYR CA . 36600 1 178 . 1 . 1 39 39 TYR CB C 13 38.608 0.3 . 1 . . . . A 39 TYR CB . 36600 1 179 . 1 . 1 39 39 TYR N N 15 130.800 0.3 . 1 . . . . A 39 TYR N . 36600 1 180 . 1 . 1 40 40 CYS H H 1 7.448 0.020 . 1 . . . . A 40 CYS H . 36600 1 181 . 1 . 1 40 40 CYS C C 13 172.825 0.3 . 1 . . . . A 40 CYS C . 36600 1 182 . 1 . 1 40 40 CYS CA C 13 64.433 0.3 . 1 . . . . A 40 CYS CA . 36600 1 183 . 1 . 1 40 40 CYS CB C 13 39.015 0.3 . 1 . . . . A 40 CYS CB . 36600 1 184 . 1 . 1 40 40 CYS N N 15 117.131 0.3 . 1 . . . . A 40 CYS N . 36600 1 185 . 1 . 1 41 41 TRP H H 1 7.917 0.020 . 1 . . . . A 41 TRP H . 36600 1 186 . 1 . 1 41 41 TRP C C 13 175.377 0.3 . 1 . . . . A 41 TRP C . 36600 1 187 . 1 . 1 41 41 TRP CA C 13 55.388 0.3 . 1 . . . . A 41 TRP CA . 36600 1 188 . 1 . 1 41 41 TRP CB C 13 31.652 0.3 . 1 . . . . A 41 TRP CB . 36600 1 189 . 1 . 1 41 41 TRP N N 15 117.284 0.3 . 1 . . . . A 41 TRP N . 36600 1 190 . 1 . 1 42 42 TYR H H 1 7.765 0.020 . 1 . . . . A 42 TYR H . 36600 1 191 . 1 . 1 42 42 TYR C C 13 173.602 0.3 . 1 . . . . A 42 TYR C . 36600 1 192 . 1 . 1 42 42 TYR CA C 13 58.496 0.3 . 1 . . . . A 42 TYR CA . 36600 1 193 . 1 . 1 42 42 TYR CB C 13 40.091 0.3 . 1 . . . . A 42 TYR CB . 36600 1 194 . 1 . 1 42 42 TYR N N 15 117.946 0.3 . 1 . . . . A 42 TYR N . 36600 1 195 . 1 . 1 43 43 GLU H H 1 8.223 0.020 . 1 . . . . A 43 GLU H . 36600 1 196 . 1 . 1 43 43 GLU C C 13 179.424 0.3 . 1 . . . . A 43 GLU C . 36600 1 197 . 1 . 1 43 43 GLU CA C 13 58.001 0.3 . 1 . . . . A 43 GLU CA . 36600 1 198 . 1 . 1 43 43 GLU CB C 13 30.704 0.3 . 1 . . . . A 43 GLU CB . 36600 1 199 . 1 . 1 43 43 GLU N N 15 127.485 0.3 . 1 . . . . A 43 GLU N . 36600 1 200 . 1 . 1 45 45 CYS H H 1 8.176 0.020 . 1 . . . . A 45 CYS H . 36600 1 201 . 1 . 1 45 45 CYS C C 13 173.470 0.3 . 1 . . . . A 45 CYS C . 36600 1 202 . 1 . 1 45 45 CYS CA C 13 58.428 0.3 . 1 . . . . A 45 CYS CA . 36600 1 203 . 1 . 1 45 45 CYS CB C 13 33.011 0.3 . 1 . . . . A 45 CYS CB . 36600 1 204 . 1 . 1 45 45 CYS N N 15 117.738 0.3 . 1 . . . . A 45 CYS N . 36600 1 205 . 1 . 1 46 46 LYS H H 1 7.035 0.020 . 1 . . . . A 46 LYS H . 36600 1 206 . 1 . 1 46 46 LYS C C 13 173.371 0.3 . 1 . . . . A 46 LYS C . 36600 1 207 . 1 . 1 46 46 LYS CA C 13 55.765 0.3 . 1 . . . . A 46 LYS CA . 36600 1 208 . 1 . 1 46 46 LYS CB C 13 31.580 0.3 . 1 . . . . A 46 LYS CB . 36600 1 209 . 1 . 1 46 46 LYS N N 15 115.038 0.3 . 1 . . . . A 46 LYS N . 36600 1 210 . 1 . 1 47 47 ARG H H 1 8.399 0.020 . 1 . . . . A 47 ARG H . 36600 1 211 . 1 . 1 47 47 ARG C C 13 175.091 0.3 . 1 . . . . A 47 ARG C . 36600 1 212 . 1 . 1 47 47 ARG CA C 13 52.660 0.3 . 1 . . . . A 47 ARG CA . 36600 1 213 . 1 . 1 47 47 ARG CB C 13 31.634 0.3 . 1 . . . . A 47 ARG CB . 36600 1 214 . 1 . 1 47 47 ARG N N 15 124.462 0.3 . 1 . . . . A 47 ARG N . 36600 1 215 . 1 . 1 48 48 SER H H 1 8.488 0.020 . 1 . . . . A 48 SER H . 36600 1 216 . 1 . 1 48 48 SER C C 13 171.634 0.3 . 1 . . . . A 48 SER C . 36600 1 217 . 1 . 1 48 48 SER CA C 13 59.658 0.3 . 1 . . . . A 48 SER CA . 36600 1 218 . 1 . 1 48 48 SER CB C 13 62.956 0.3 . 1 . . . . A 48 SER CB . 36600 1 219 . 1 . 1 48 48 SER N N 15 113.862 0.3 . 1 . . . . A 48 SER N . 36600 1 220 . 1 . 1 49 49 ASP H H 1 7.941 0.020 . 1 . . . . A 49 ASP H . 36600 1 221 . 1 . 1 49 49 ASP C C 13 174.981 0.3 . 1 . . . . A 49 ASP C . 36600 1 222 . 1 . 1 49 49 ASP CA C 13 51.772 0.3 . 1 . . . . A 49 ASP CA . 36600 1 223 . 1 . 1 49 49 ASP CB C 13 39.783 0.3 . 1 . . . . A 49 ASP CB . 36600 1 224 . 1 . 1 49 49 ASP N N 15 118.083 0.3 . 1 . . . . A 49 ASP N . 36600 1 225 . 1 . 1 50 50 ALA H H 1 7.005 0.020 . 1 . . . . A 50 ALA H . 36600 1 226 . 1 . 1 50 50 ALA C C 13 175.703 0.3 . 1 . . . . A 50 ALA C . 36600 1 227 . 1 . 1 50 50 ALA CA C 13 53.359 0.3 . 1 . . . . A 50 ALA CA . 36600 1 228 . 1 . 1 50 50 ALA CB C 13 18.708 0.3 . 1 . . . . A 50 ALA CB . 36600 1 229 . 1 . 1 50 50 ALA N N 15 120.449 0.3 . 1 . . . . A 50 ALA N . 36600 1 230 . 1 . 1 51 51 LEU H H 1 8.820 0.020 . 1 . . . . A 51 LEU H . 36600 1 231 . 1 . 1 51 51 LEU C C 13 173.172 0.3 . 1 . . . . A 51 LEU C . 36600 1 232 . 1 . 1 51 51 LEU CA C 13 53.465 0.3 . 1 . . . . A 51 LEU CA . 36600 1 233 . 1 . 1 51 51 LEU CB C 13 40.995 0.3 . 1 . . . . A 51 LEU CB . 36600 1 234 . 1 . 1 51 51 LEU N N 15 125.057 0.3 . 1 . . . . A 51 LEU N . 36600 1 235 . 1 . 1 52 52 LEU H H 1 7.925 0.020 . 1 . . . . A 52 LEU H . 36600 1 236 . 1 . 1 52 52 LEU C C 13 177.555 0.3 . 1 . . . . A 52 LEU C . 36600 1 237 . 1 . 1 52 52 LEU CA C 13 49.731 0.3 . 1 . . . . A 52 LEU CA . 36600 1 238 . 1 . 1 52 52 LEU CB C 13 44.835 0.3 . 1 . . . . A 52 LEU CB . 36600 1 239 . 1 . 1 52 52 LEU N N 15 121.991 0.3 . 1 . . . . A 52 LEU N . 36600 1 240 . 1 . 1 54 54 ALA H H 1 9.919 0.020 . 1 . . . . A 54 ALA H . 36600 1 241 . 1 . 1 54 54 ALA C C 13 179.623 0.3 . 1 . . . . A 54 ALA C . 36600 1 242 . 1 . 1 54 54 ALA CA C 13 56.438 0.3 . 1 . . . . A 54 ALA CA . 36600 1 243 . 1 . 1 54 54 ALA CB C 13 18.221 0.3 . 1 . . . . A 54 ALA CB . 36600 1 244 . 1 . 1 54 54 ALA N N 15 126.781 0.3 . 1 . . . . A 54 ALA N . 36600 1 245 . 1 . 1 55 55 SER H H 1 9.352 0.020 . 1 . . . . A 55 SER H . 36600 1 246 . 1 . 1 55 55 SER C C 13 174.049 0.3 . 1 . . . . A 55 SER C . 36600 1 247 . 1 . 1 55 55 SER CA C 13 60.227 0.3 . 1 . . . . A 55 SER CA . 36600 1 248 . 1 . 1 55 55 SER CB C 13 61.653 0.3 . 1 . . . . A 55 SER CB . 36600 1 249 . 1 . 1 55 55 SER N N 15 112.938 0.3 . 1 . . . . A 55 SER N . 36600 1 250 . 1 . 1 56 56 LEU H H 1 6.810 0.020 . 1 . . . . A 56 LEU H . 36600 1 251 . 1 . 1 56 56 LEU C C 13 175.967 0.3 . 1 . . . . A 56 LEU C . 36600 1 252 . 1 . 1 56 56 LEU CA C 13 56.810 0.3 . 1 . . . . A 56 LEU CA . 36600 1 253 . 1 . 1 56 56 LEU CB C 13 42.118 0.3 . 1 . . . . A 56 LEU CB . 36600 1 254 . 1 . 1 56 56 LEU N N 15 124.830 0.3 . 1 . . . . A 56 LEU N . 36600 1 255 . 1 . 1 57 57 LYS H H 1 8.133 0.020 . 1 . . . . A 57 LYS H . 36600 1 256 . 1 . 1 57 57 LYS C C 13 177.919 0.3 . 1 . . . . A 57 LYS C . 36600 1 257 . 1 . 1 57 57 LYS CA C 13 60.085 0.3 . 1 . . . . A 57 LYS CA . 36600 1 258 . 1 . 1 57 57 LYS CB C 13 32.084 0.3 . 1 . . . . A 57 LYS CB . 36600 1 259 . 1 . 1 57 57 LYS N N 15 118.313 0.3 . 1 . . . . A 57 LYS N . 36600 1 260 . 1 . 1 58 58 LYS H H 1 7.875 0.020 . 1 . . . . A 58 LYS H . 36600 1 261 . 1 . 1 58 58 LYS C C 13 177.473 0.3 . 1 . . . . A 58 LYS C . 36600 1 262 . 1 . 1 58 58 LYS CA C 13 59.296 0.3 . 1 . . . . A 58 LYS CA . 36600 1 263 . 1 . 1 58 58 LYS CB C 13 31.847 0.3 . 1 . . . . A 58 LYS CB . 36600 1 264 . 1 . 1 58 58 LYS N N 15 117.619 0.3 . 1 . . . . A 58 LYS N . 36600 1 265 . 1 . 1 59 59 ASN H H 1 7.707 0.020 . 1 . . . . A 59 ASN H . 36600 1 266 . 1 . 1 59 59 ASN C C 13 176.274 0.3 . 1 . . . . A 59 ASN C . 36600 1 267 . 1 . 1 59 59 ASN CA C 13 55.521 0.3 . 1 . . . . A 59 ASN CA . 36600 1 268 . 1 . 1 59 59 ASN CB C 13 35.874 0.3 . 1 . . . . A 59 ASN CB . 36600 1 269 . 1 . 1 59 59 ASN N N 15 120.022 0.3 . 1 . . . . A 59 ASN N . 36600 1 270 . 1 . 1 60 60 ILE H H 1 8.182 0.020 . 1 . . . . A 60 ILE H . 36600 1 271 . 1 . 1 60 60 ILE C C 13 178.256 0.3 . 1 . . . . A 60 ILE C . 36600 1 272 . 1 . 1 60 60 ILE CA C 13 64.890 0.3 . 1 . . . . A 60 ILE CA . 36600 1 273 . 1 . 1 60 60 ILE CB C 13 38.356 0.3 . 1 . . . . A 60 ILE CB . 36600 1 274 . 1 . 1 60 60 ILE N N 15 122.287 0.3 . 1 . . . . A 60 ILE N . 36600 1 275 . 1 . 1 61 61 THR H H 1 7.723 0.020 . 1 . . . . A 61 THR H . 36600 1 276 . 1 . 1 61 61 THR C C 13 173.751 0.3 . 1 . . . . A 61 THR C . 36600 1 277 . 1 . 1 61 61 THR CA C 13 65.116 0.3 . 1 . . . . A 61 THR CA . 36600 1 278 . 1 . 1 61 61 THR CB C 13 69.105 0.3 . 1 . . . . A 61 THR CB . 36600 1 279 . 1 . 1 61 61 THR N N 15 113.693 0.3 . 1 . . . . A 61 THR N . 36600 1 280 . 1 . 1 62 62 LYS H H 1 7.367 0.020 . 1 . . . . A 62 LYS H . 36600 1 281 . 1 . 1 62 62 LYS C C 13 176.133 0.3 . 1 . . . . A 62 LYS C . 36600 1 282 . 1 . 1 62 62 LYS CA C 13 56.183 0.3 . 1 . . . . A 62 LYS CA . 36600 1 283 . 1 . 1 62 62 LYS CB C 13 31.619 0.3 . 1 . . . . A 62 LYS CB . 36600 1 284 . 1 . 1 62 62 LYS N N 15 119.134 0.3 . 1 . . . . A 62 LYS N . 36600 1 285 . 1 . 1 63 63 CYS H H 1 6.671 0.020 . 1 . . . . A 63 CYS H . 36600 1 286 . 1 . 1 63 63 CYS C C 13 174.810 0.3 . 1 . . . . A 63 CYS C . 36600 1 287 . 1 . 1 63 63 CYS CA C 13 58.686 0.3 . 1 . . . . A 63 CYS CA . 36600 1 288 . 1 . 1 63 63 CYS CB C 13 32.653 0.3 . 1 . . . . A 63 CYS CB . 36600 1 289 . 1 . 1 63 63 CYS N N 15 118.188 0.3 . 1 . . . . A 63 CYS N . 36600 1 290 . 1 . 1 64 64 ASN H H 1 8.124 0.020 . 1 . . . . A 64 ASN H . 36600 1 291 . 1 . 1 64 64 ASN C C 13 172.688 0.3 . 1 . . . . A 64 ASN C . 36600 1 292 . 1 . 1 64 64 ASN CA C 13 53.218 0.3 . 1 . . . . A 64 ASN CA . 36600 1 293 . 1 . 1 64 64 ASN CB C 13 38.589 0.3 . 1 . . . . A 64 ASN CB . 36600 1 294 . 1 . 1 64 64 ASN N N 15 123.113 0.3 . 1 . . . . A 64 ASN N . 36600 1 295 . 1 . 1 65 65 VAL H H 1 7.984 0.020 . 1 . . . . A 65 VAL H . 36600 1 296 . 1 . 1 65 65 VAL C C 13 174.271 0.3 . 1 . . . . A 65 VAL C . 36600 1 297 . 1 . 1 65 65 VAL CA C 13 62.056 0.3 . 1 . . . . A 65 VAL CA . 36600 1 298 . 1 . 1 65 65 VAL CB C 13 32.499 0.3 . 1 . . . . A 65 VAL CB . 36600 1 299 . 1 . 1 65 65 VAL N N 15 119.479 0.3 . 1 . . . . A 65 VAL N . 36600 1 300 . 1 . 1 66 66 SER H H 1 7.978 0.020 . 1 . . . . A 66 SER H . 36600 1 301 . 1 . 1 66 66 SER C C 13 174.280 0.3 . 1 . . . . A 66 SER C . 36600 1 302 . 1 . 1 66 66 SER CA C 13 59.756 0.3 . 1 . . . . A 66 SER CA . 36600 1 303 . 1 . 1 66 66 SER CB C 13 64.752 0.3 . 1 . . . . A 66 SER CB . 36600 1 304 . 1 . 1 66 66 SER N N 15 124.780 0.3 . 1 . . . . A 66 SER N . 36600 1 stop_ save_