data_25601 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25601 _Entry.Title ; Ensemble structure the closed state of Lys63-linked diubiquitin in the absence of a ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-10 _Entry.Accession_date 2015-05-10 _Entry.Last_release_date 2015-07-13 _Entry.Original_release_date 2015-07-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Zhu Liu . . . . 25601 2 Zhou Gong . . . . 25601 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25601 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ensemble structure' . 25601 polyubiquitin . 25601 'protein dynamics' . 25601 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25601 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 135 25601 '1H chemical shifts' 135 25601 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-03-22 2015-05-10 update BMRB 'update entry citation' 25601 1 . . 2015-07-13 2015-05-10 original author 'original release' 25601 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1UBQ 'Starting structure for each subunit in the ensemble refinement' 25601 PDB 2N2K 'BMRB Entry Tracking System' 25601 PDB 3H7P 'Lys63-linked diubiquitin in the open state' 25601 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25601 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26090905 _Citation.Full_citation . _Citation.Title ; Lys63-linked ubiquitin chain adopts multiple conformational states for specific target recognition ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev eLIFE _Citation.Journal_name_full . _Citation.Journal_volume 4 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e05767 _Citation.Page_last e05767 _Citation.Year 2015 _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 Zhu Liu . . . . 25601 1 2 Zhou Gong . . . . 25601 1 3 Ju Yang . . . . 25601 1 4 Wen-Xue Jiang . . . . 25601 1 5 Wen-Kai Zhu . . . . 25601 1 6 Da-Chuan Guo . . . . 25601 1 7 Wei-Ping Zhang . . . . 25601 1 8 Mai-Li Liu . . . . 25601 1 9 Chun Tang . . . . 25601 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25601 _Assembly.ID 1 _Assembly.Name 'closed state of Lys63-linked diubiquitin' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25601 1 2 entity_2 2 $entity_2 B . yes native no no . . . 25601 1 3 'S-[(1-OXYL-2,2,5,5-TETRAMETHYL-2,5-DIHYDRO-1H-PYRROL-3-YL)METHYL] METHANESULFONOTHIOATE_1' 3 $entity_MTN C . no native no no . . . 25601 1 4 'S-[(1-OXYL-2,2,5,5-TETRAMETHYL-2,5-DIHYDRO-1H-PYRROL-3-YL)METHYL] METHANESULFONOTHIOATE_2' 3 $entity_MTN D . no native no no . . . 25601 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25601 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _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 ; MQIFVKTLTGKTITLEVEPS DTIECVKAKIQDKEGIPPDQ QRLIFAGCQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'N25 and K48 mutated to C, one at a time' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8539.906 _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 . MET . 25601 1 2 . GLN . 25601 1 3 . ILE . 25601 1 4 . PHE . 25601 1 5 . VAL . 25601 1 6 . LYS . 25601 1 7 . THR . 25601 1 8 . LEU . 25601 1 9 . THR . 25601 1 10 . GLY . 25601 1 11 . LYS . 25601 1 12 . THR . 25601 1 13 . ILE . 25601 1 14 . THR . 25601 1 15 . LEU . 25601 1 16 . GLU . 25601 1 17 . VAL . 25601 1 18 . GLU . 25601 1 19 . PRO . 25601 1 20 . SER . 25601 1 21 . ASP . 25601 1 22 . THR . 25601 1 23 . ILE . 25601 1 24 . GLU . 25601 1 25 . CYS . 25601 1 26 . VAL . 25601 1 27 . LYS . 25601 1 28 . ALA . 25601 1 29 . LYS . 25601 1 30 . ILE . 25601 1 31 . GLN . 25601 1 32 . ASP . 25601 1 33 . LYS . 25601 1 34 . GLU . 25601 1 35 . GLY . 25601 1 36 . ILE . 25601 1 37 . PRO . 25601 1 38 . PRO . 25601 1 39 . ASP . 25601 1 40 . GLN . 25601 1 41 . GLN . 25601 1 42 . ARG . 25601 1 43 . LEU . 25601 1 44 . ILE . 25601 1 45 . PHE . 25601 1 46 . ALA . 25601 1 47 . GLY . 25601 1 48 . CYS . 25601 1 49 . GLN . 25601 1 50 . LEU . 25601 1 51 . GLU . 25601 1 52 . ASP . 25601 1 53 . GLY . 25601 1 54 . ARG . 25601 1 55 . THR . 25601 1 56 . LEU . 25601 1 57 . SER . 25601 1 58 . ASP . 25601 1 59 . TYR . 25601 1 60 . ASN . 25601 1 61 . ILE . 25601 1 62 . GLN . 25601 1 63 . LYS . 25601 1 64 . GLU . 25601 1 65 . SER . 25601 1 66 . THR . 25601 1 67 . LEU . 25601 1 68 . HIS . 25601 1 69 . LEU . 25601 1 70 . VAL . 25601 1 71 . LEU . 25601 1 72 . ARG . 25601 1 73 . LEU . 25601 1 74 . ARG . 25601 1 75 . GLY . 25601 1 76 . GLY . 25601 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25601 1 . GLN 2 2 25601 1 . ILE 3 3 25601 1 . PHE 4 4 25601 1 . VAL 5 5 25601 1 . LYS 6 6 25601 1 . THR 7 7 25601 1 . LEU 8 8 25601 1 . THR 9 9 25601 1 . GLY 10 10 25601 1 . LYS 11 11 25601 1 . THR 12 12 25601 1 . ILE 13 13 25601 1 . THR 14 14 25601 1 . LEU 15 15 25601 1 . GLU 16 16 25601 1 . VAL 17 17 25601 1 . GLU 18 18 25601 1 . PRO 19 19 25601 1 . SER 20 20 25601 1 . ASP 21 21 25601 1 . THR 22 22 25601 1 . ILE 23 23 25601 1 . GLU 24 24 25601 1 . CYS 25 25 25601 1 . VAL 26 26 25601 1 . LYS 27 27 25601 1 . ALA 28 28 25601 1 . LYS 29 29 25601 1 . ILE 30 30 25601 1 . GLN 31 31 25601 1 . ASP 32 32 25601 1 . LYS 33 33 25601 1 . GLU 34 34 25601 1 . GLY 35 35 25601 1 . ILE 36 36 25601 1 . PRO 37 37 25601 1 . PRO 38 38 25601 1 . ASP 39 39 25601 1 . GLN 40 40 25601 1 . GLN 41 41 25601 1 . ARG 42 42 25601 1 . LEU 43 43 25601 1 . ILE 44 44 25601 1 . PHE 45 45 25601 1 . ALA 46 46 25601 1 . GLY 47 47 25601 1 . CYS 48 48 25601 1 . GLN 49 49 25601 1 . LEU 50 50 25601 1 . GLU 51 51 25601 1 . ASP 52 52 25601 1 . GLY 53 53 25601 1 . ARG 54 54 25601 1 . THR 55 55 25601 1 . LEU 56 56 25601 1 . SER 57 57 25601 1 . ASP 58 58 25601 1 . TYR 59 59 25601 1 . ASN 60 60 25601 1 . ILE 61 61 25601 1 . GLN 62 62 25601 1 . LYS 63 63 25601 1 . GLU 64 64 25601 1 . SER 65 65 25601 1 . THR 66 66 25601 1 . LEU 67 67 25601 1 . HIS 68 68 25601 1 . LEU 69 69 25601 1 . VAL 70 70 25601 1 . LEU 71 71 25601 1 . ARG 72 72 25601 1 . LEU 73 73 25601 1 . ARG 74 74 25601 1 . GLY 75 75 25601 1 . GLY 76 76 25601 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 25601 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8035.261 _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 . MET . 25601 2 2 . GLN . 25601 2 3 . ILE . 25601 2 4 . PHE . 25601 2 5 . VAL . 25601 2 6 . LYS . 25601 2 7 . THR . 25601 2 8 . LEU . 25601 2 9 . THR . 25601 2 10 . GLY . 25601 2 11 . LYS . 25601 2 12 . THR . 25601 2 13 . ILE . 25601 2 14 . THR . 25601 2 15 . LEU . 25601 2 16 . GLU . 25601 2 17 . VAL . 25601 2 18 . GLU . 25601 2 19 . PRO . 25601 2 20 . SER . 25601 2 21 . ASP . 25601 2 22 . THR . 25601 2 23 . ILE . 25601 2 24 . GLU . 25601 2 25 . ASN . 25601 2 26 . VAL . 25601 2 27 . LYS . 25601 2 28 . ALA . 25601 2 29 . LYS . 25601 2 30 . ILE . 25601 2 31 . GLN . 25601 2 32 . ASP . 25601 2 33 . LYS . 25601 2 34 . GLU . 25601 2 35 . GLY . 25601 2 36 . ILE . 25601 2 37 . PRO . 25601 2 38 . PRO . 25601 2 39 . ASP . 25601 2 40 . GLN . 25601 2 41 . GLN . 25601 2 42 . ARG . 25601 2 43 . LEU . 25601 2 44 . ILE . 25601 2 45 . PHE . 25601 2 46 . ALA . 25601 2 47 . GLY . 25601 2 48 . LYS . 25601 2 49 . GLN . 25601 2 50 . LEU . 25601 2 51 . GLU . 25601 2 52 . ASP . 25601 2 53 . GLY . 25601 2 54 . ARG . 25601 2 55 . THR . 25601 2 56 . LEU . 25601 2 57 . SER . 25601 2 58 . ASP . 25601 2 59 . TYR . 25601 2 60 . ASN . 25601 2 61 . ILE . 25601 2 62 . GLN . 25601 2 63 . LYS . 25601 2 64 . GLU . 25601 2 65 . SER . 25601 2 66 . THR . 25601 2 67 . LEU . 25601 2 68 . HIS . 25601 2 69 . LEU . 25601 2 70 . VAL . 25601 2 71 . LEU . 25601 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 25601 2 . GLN 2 2 25601 2 . ILE 3 3 25601 2 . PHE 4 4 25601 2 . VAL 5 5 25601 2 . LYS 6 6 25601 2 . THR 7 7 25601 2 . LEU 8 8 25601 2 . THR 9 9 25601 2 . GLY 10 10 25601 2 . LYS 11 11 25601 2 . THR 12 12 25601 2 . ILE 13 13 25601 2 . THR 14 14 25601 2 . LEU 15 15 25601 2 . GLU 16 16 25601 2 . VAL 17 17 25601 2 . GLU 18 18 25601 2 . PRO 19 19 25601 2 . SER 20 20 25601 2 . ASP 21 21 25601 2 . THR 22 22 25601 2 . ILE 23 23 25601 2 . GLU 24 24 25601 2 . ASN 25 25 25601 2 . VAL 26 26 25601 2 . LYS 27 27 25601 2 . ALA 28 28 25601 2 . LYS 29 29 25601 2 . ILE 30 30 25601 2 . GLN 31 31 25601 2 . ASP 32 32 25601 2 . LYS 33 33 25601 2 . GLU 34 34 25601 2 . GLY 35 35 25601 2 . ILE 36 36 25601 2 . PRO 37 37 25601 2 . PRO 38 38 25601 2 . ASP 39 39 25601 2 . GLN 40 40 25601 2 . GLN 41 41 25601 2 . ARG 42 42 25601 2 . LEU 43 43 25601 2 . ILE 44 44 25601 2 . PHE 45 45 25601 2 . ALA 46 46 25601 2 . GLY 47 47 25601 2 . LYS 48 48 25601 2 . GLN 49 49 25601 2 . LEU 50 50 25601 2 . GLU 51 51 25601 2 . ASP 52 52 25601 2 . GLY 53 53 25601 2 . ARG 54 54 25601 2 . THR 55 55 25601 2 . LEU 56 56 25601 2 . SER 57 57 25601 2 . ASP 58 58 25601 2 . TYR 59 59 25601 2 . ASN 60 60 25601 2 . ILE 61 61 25601 2 . GLN 62 62 25601 2 . LYS 63 63 25601 2 . GLU 64 64 25601 2 . SER 65 65 25601 2 . THR 66 66 25601 2 . LEU 67 67 25601 2 . HIS 68 68 25601 2 . LEU 69 69 25601 2 . VAL 70 70 25601 2 . LEU 71 71 25601 2 stop_ save_ save_entity_MTN _Entity.Sf_category entity _Entity.Sf_framecode entity_MTN _Entity.Entry_ID 25601 _Entity.ID 3 _Entity.BMRB_code MTN _Entity.Name entity_MTN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 MTN _Entity.Nonpolymer_comp_label $chem_comp_MTN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 264.385 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' BMRB 25601 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' BMRB 25601 3 MTN 'Three letter code' 25601 3 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 1 MTN $chem_comp_MTN 25601 3 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 25601 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25601 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25601 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 25601 _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' . . . Escherichia coli . . . . . . pET11a . . . 25601 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET11a . . . 25601 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MTN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MTN _Chem_comp.Entry_ID 25601 _Chem_comp.ID MTN _Chem_comp.Provenance PDB _Chem_comp.Name 'S-[(1-oxyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code MTN _Chem_comp.PDB_code MTN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MTN _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms MTSL _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H18 N O3 S2' _Chem_comp.Formula_weight 264.385 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag yes _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1RF8 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O] SMILES CACTVS 3.370 25601 MTN CC1(C)C=C(CS[S](C)(=O)=O)C(C)(C)N1[O] SMILES_CANONICAL CACTVS 3.370 25601 MTN CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C SMILES 'OpenEye OEToolkits' 1.7.2 25601 MTN CC1(C=C(C(N1[O])(C)C)CSS(=O)(=O)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 25601 MTN InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3 InChI InChI 1.03 25601 MTN MXZPGYFBZHBAQM-UHFFFAOYSA-N InChIKey InChI 1.03 25601 MTN ON1C(C=C(CSS(=O)(=O)C)C1(C)C)(C)C SMILES ACDLabs 12.01 25601 MTN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-$l^{1}-oxidanyl-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)pyrrole 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 25601 MTN 'S-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)methyl] methanesulfonothioate' 'SYSTEMATIC NAME' ACDLabs 12.01 25601 MTN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 19.719 . 7.694 . -14.530 . 3.751 -0.260 0.961 1 . 25601 MTN N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 18.593 . 7.157 . -14.304 . 2.332 0.059 0.797 2 . 25601 MTN C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 17.521 . 7.823 . -13.537 . 2.148 1.189 -0.144 3 . 25601 MTN C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 16.479 . 6.769 . -13.589 . 0.870 0.884 -0.891 4 . 25601 MTN C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 16.848 . 5.689 . -14.251 . 0.568 -0.381 -0.740 5 . 25601 MTN C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 16.002 . 4.479 . -14.456 . -0.636 -1.065 -1.334 6 . 25601 MTN S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 14.280 . 4.648 . -13.889 . -1.862 -1.370 -0.033 7 . 25601 MTN C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 18.251 . 5.793 . -14.797 . 1.614 -1.049 0.123 8 . 25601 MTN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 19.170 . 4.680 . -14.311 . 0.946 -1.955 1.159 9 . 25601 MTN C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 18.201 . 5.826 . -16.320 . 2.580 -1.857 -0.746 10 . 25601 MTN C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 17.056 . 9.071 . -14.270 . 3.325 1.266 -1.118 11 . 25601 MTN C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 17.927 . 8.146 . -12.101 . 2.010 2.504 0.627 12 . 25601 MTN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 15.508 . 6.876 . -13.128 . 0.295 1.599 -1.461 13 . 25601 MTN H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 15.980 . 4.264 . -15.535 . -1.073 -0.429 -2.103 14 . 25601 MTN H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 16.460 . 3.651 . -13.895 . -0.333 -2.014 -1.777 15 . 25601 MTN H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 18.835 . 3.719 . -14.728 . 0.254 -1.368 1.763 16 . 25601 MTN H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 20.199 . 4.884 . -14.641 . 0.401 -2.749 0.649 17 . 25601 MTN H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . 19.140 . 4.633 . -13.212 . 1.708 -2.393 1.803 18 . 25601 MTN H71 H71 H71 H71 . H . . N 0 . . . 1 no no . . . . 17.949 . 4.825 . -16.701 . 3.429 -2.178 -0.142 19 . 25601 MTN H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 17.435 . 6.545 . -16.646 . 2.066 -2.731 -1.144 20 . 25601 MTN H73 H73 H73 H73 . H . . N 0 . . . 1 no no . . . . 19.182 . 6.131 . -16.712 . 2.934 -1.237 -1.569 21 . 25601 MTN H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 16.258 . 9.560 . -13.692 . 3.322 0.386 -1.762 22 . 25601 MTN H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 17.902 . 9.764 . -14.387 . 3.234 2.164 -1.730 23 . 25601 MTN H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 16.671 . 8.792 . -15.262 . 4.259 1.303 -0.557 24 . 25601 MTN H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 17.090 . 8.639 . -11.585 . 2.910 2.675 1.217 25 . 25601 MTN H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 18.185 . 7.215 . -11.575 . 1.875 3.325 -0.077 26 . 25601 MTN H93 H93 H93 H93 . H . . N 0 . . . 1 no no . . . . 18.799 . 8.817 . -12.109 . 1.146 2.447 1.289 27 . 25601 MTN S2 S2 S2 S2 . S . . N 0 . . . 1 no yes . . . . . . . . . . -2.700 0.479 0.253 28 . 25601 MTN O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . . . . . . . -3.473 0.334 1.437 29 . 25601 MTN O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . . . . . . . -1.599 1.375 0.202 30 . 25601 MTN C12 C12 C12 C12 . C . . N 0 . . . 1 no yes . . . . . . . . . . -3.780 0.714 -1.186 31 . 25601 MTN H4 H4 H4 H4 . H . . N 0 . . . 1 no yes . . . . . . . . . . -4.531 -0.075 -1.209 32 . 25601 MTN H1 H1 H1 H1 . H . . N 0 . . . 1 no yes . . . . . . . . . . -4.272 1.684 -1.116 33 . 25601 MTN H3 H3 H3 H3 . H . . N 0 . . . 1 no yes . . . . . . . . . . -3.183 0.674 -2.097 34 . 25601 MTN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O1 N1 no N 1 . 25601 MTN 2 . SING N1 C1 no N 2 . 25601 MTN 3 . SING N1 C5 no N 3 . 25601 MTN 4 . SING C1 C2 no N 4 . 25601 MTN 5 . SING C1 C8 no N 5 . 25601 MTN 6 . SING C1 C9 no N 6 . 25601 MTN 7 . DOUB C2 C3 no N 7 . 25601 MTN 8 . SING C2 H2 no N 8 . 25601 MTN 9 . SING C3 C4 no N 9 . 25601 MTN 10 . SING C3 C5 no N 10 . 25601 MTN 11 . SING C4 S1 no N 11 . 25601 MTN 12 . SING C4 H41 no N 12 . 25601 MTN 13 . SING C4 H42 no N 13 . 25601 MTN 14 . SING C5 C6 no N 14 . 25601 MTN 15 . SING C5 C7 no N 15 . 25601 MTN 16 . SING C6 H61 no N 16 . 25601 MTN 17 . SING C6 H62 no N 17 . 25601 MTN 18 . SING C6 H63 no N 18 . 25601 MTN 19 . SING C7 H71 no N 19 . 25601 MTN 20 . SING C7 H72 no N 20 . 25601 MTN 21 . SING C7 H73 no N 21 . 25601 MTN 22 . SING C8 H81 no N 22 . 25601 MTN 23 . SING C8 H82 no N 23 . 25601 MTN 24 . SING C8 H83 no N 24 . 25601 MTN 25 . SING C9 H91 no N 25 . 25601 MTN 26 . SING C9 H92 no N 26 . 25601 MTN 27 . SING C9 H93 no N 27 . 25601 MTN 28 . SING S1 S2 no N 28 . 25601 MTN 29 . DOUB S2 O2 no N 29 . 25601 MTN 30 . DOUB S2 O3 no N 30 . 25601 MTN 31 . SING S2 C12 no N 31 . 25601 MTN 32 . SING C12 H4 no N 32 . 25601 MTN 33 . SING C12 H1 no N 33 . 25601 MTN 34 . SING C12 H3 no N 34 . 25601 MTN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25601 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM 15N_proximal-14N_distalN25C_MTS protein were prepared for the intramolecular PRE measurement.' _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 'N25C_MTS protein' '[U-100% 15N]' 1 $assembly . . . . 0.5 . . mM . . . . 25601 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 1 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25601 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM 15N_proximal-14N_distalK48C_MTS protein were prepared for the intramolecular PRE measurement.' _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 'K48C_MTS protein' '[U-100% 15N]' 1 $assembly . . . . 0.5 . . mM . . . . 25601 2 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 2 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25601 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; A mixture of 0.5mM 15N_proximal-14N_distal and 0.5mM 14N_proximal-14N_distalN25C_MTS protein were prepared for the intermolecular PRE measurement. ; _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 'N25C_MTS mixture protein' '[U-100% 15N]' 1 $assembly . . . . 1 . . mM . . . . 25601 3 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 3 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 25601 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; A mixture of 0.5mM 15N_proximal-14N_distal and 0.5mM 14N_proximal-14N_distalK48C_MTS protein were prepared for the intermolecular PRE measurement. ; _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 'K48C_MTS mixture protein' '[U-100% 15N]' 1 $assembly . . . . 1 . . mM . . . . 25601 4 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 4 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 4 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 25601 _Sample.ID 5 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N_distal-14N_proximal _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 15N_distal-14N_proximal '[U-100% 15N]' 1 $assembly . . . . 0.5 . . mM . . . . 25601 5 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 5 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 5 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 25601 _Sample.ID 6 _Sample.Type solution _Sample.Sub_type . _Sample.Details 14N_distal-15N_proximal _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 14N_distal-15N_proximal '[U-100% 15N]' 1 $assembly . . . . 0.5 . . mM . . . . 25601 6 2 D2O '[U-99% 2H]' . . . . . . 10 . . '% v/v' . . . . 25601 6 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 25601 6 4 'sodium acetate' 'natural abundance' . . . . . . 10 . . mM . . . . 25601 6 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 25601 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 25601 1 pH 6.0 . pH 25601 1 pressure 1 . atm 25601 1 temperature 303 . K 25601 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25601 _Sample_condition_list.ID 2 _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' 100 . mM 25601 2 pH 6.0 . pH 25601 2 pressure 1 . atm 25601 2 temperature 303 . K 25601 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 25601 _Sample_condition_list.ID 3 _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' 100 . mM 25601 3 pH 6.0 . pH 25601 3 pressure 1 . atm 25601 3 temperature 303 . K 25601 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 25601 _Sample_condition_list.ID 4 _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' 100 . mM 25601 4 pH 6.0 . pH 25601 4 pressure 1 . atm 25601 4 temperature 303 . K 25601 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 25601 _Sample_condition_list.ID 5 _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' 100 . mM 25601 5 pH 6.0 . pH 25601 5 pressure 1 . atm 25601 5 temperature 303 . K 25601 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 25601 _Sample_condition_list.ID 6 _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' 100 . mM 25601 6 pH 6.0 . pH 25601 6 pressure 1 . atm 25601 6 temperature 303 . K 25601 6 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25601 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details 'Using X-PLOR NIH to calculate the ensemble structures of Lys63-linked diubiquitin.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25601 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25601 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25601 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25601 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25601 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25601 1 2 spectrometer_2 Bruker Avance . 850 . . . 25601 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 25601 _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 'transverse relaxation rate measurement' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25601 1 2 'transverse relaxation rate measurement' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 25601 1 3 'transverse relaxation rate measurement' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . . . . . . . . . . . . . . . . . . . 25601 1 4 'transverse relaxation rate measurement' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . . . . . . . . . . . . . . . . . . . 25601 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $sample_5 isotropic . . 5 $sample_conditions_5 . . . . . . . . . . . . . . . . . . . . . 25601 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $sample_6 isotropic . . 6 $sample_conditions_6 . . . . . . . . . . . . . . . . . . . . . 25601 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25601 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25601 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25601 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25601 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '2D 1H-15N HSQC' . . . 25601 1 6 '2D 1H-15N HSQC' . . . 25601 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLN H H 1 8.875 . . . . . . A 2 GLN H . 25601 1 2 . 1 1 2 2 GLN N N 15 123.090 . . . . . . A 2 GLN N . 25601 1 3 . 1 1 3 3 ILE H H 1 8.336 . . . . . . A 3 ILE H . 25601 1 4 . 1 1 3 3 ILE N N 15 115.317 . . . . . . A 3 ILE N . 25601 1 5 . 1 1 4 4 PHE H H 1 8.622 . . . . . . A 4 PHE H . 25601 1 6 . 1 1 4 4 PHE N N 15 118.705 . . . . . . A 4 PHE N . 25601 1 7 . 1 1 5 5 VAL H H 1 9.319 . . . . . . A 5 VAL H . 25601 1 8 . 1 1 5 5 VAL N N 15 121.503 . . . . . . A 5 VAL N . 25601 1 9 . 1 1 6 6 LYS H H 1 9.000 . . . . . . A 6 LYS H . 25601 1 10 . 1 1 6 6 LYS N N 15 128.142 . . . . . . A 6 LYS N . 25601 1 11 . 1 1 7 7 THR H H 1 8.744 . . . . . . A 7 THR H . 25601 1 12 . 1 1 7 7 THR N N 15 115.457 . . . . . . A 7 THR N . 25601 1 13 . 1 1 8 8 LEU H H 1 9.117 . . . . . . A 8 LEU H . 25601 1 14 . 1 1 8 8 LEU N N 15 121.449 . . . . . . A 8 LEU N . 25601 1 15 . 1 1 9 9 THR H H 1 7.656 . . . . . . A 9 THR H . 25601 1 16 . 1 1 9 9 THR N N 15 126.497 . . . . . . A 9 THR N . 25601 1 17 . 1 1 10 10 GLY H H 1 7.849 . . . . . . A 10 GLY H . 25601 1 18 . 1 1 10 10 GLY N N 15 109.346 . . . . . . A 10 GLY N . 25601 1 19 . 1 1 11 11 LYS H H 1 7.297 . . . . . . A 11 LYS H . 25601 1 20 . 1 1 11 11 LYS N N 15 122.051 . . . . . . A 11 LYS N . 25601 1 21 . 1 1 12 12 THR H H 1 8.629 . . . . . . A 12 THR H . 25601 1 22 . 1 1 12 12 THR N N 15 120.723 . . . . . . A 12 THR N . 25601 1 23 . 1 1 13 13 ILE H H 1 9.583 . . . . . . A 13 ILE H . 25601 1 24 . 1 1 13 13 ILE N N 15 127.909 . . . . . . A 13 ILE N . 25601 1 25 . 1 1 14 14 THR H H 1 8.728 . . . . . . A 14 THR H . 25601 1 26 . 1 1 14 14 THR N N 15 121.861 . . . . . . A 14 THR N . 25601 1 27 . 1 1 15 15 LEU H H 1 8.739 . . . . . . A 15 LEU H . 25601 1 28 . 1 1 15 15 LEU N N 15 125.293 . . . . . . A 15 LEU N . 25601 1 29 . 1 1 16 16 GLU H H 1 8.139 . . . . . . A 16 GLU H . 25601 1 30 . 1 1 16 16 GLU N N 15 122.763 . . . . . . A 16 GLU N . 25601 1 31 . 1 1 17 17 VAL H H 1 8.944 . . . . . . A 17 VAL H . 25601 1 32 . 1 1 17 17 VAL N N 15 117.729 . . . . . . A 17 VAL N . 25601 1 33 . 1 1 18 18 GLU H H 1 8.700 . . . . . . A 18 GLU H . 25601 1 34 . 1 1 18 18 GLU N N 15 119.594 . . . . . . A 18 GLU N . 25601 1 35 . 1 1 20 20 SER H H 1 7.050 . . . . . . A 20 SER H . 25601 1 36 . 1 1 20 20 SER N N 15 124.154 . . . . . . A 20 SER N . 25601 1 37 . 1 1 21 21 ASP H H 1 8.070 . . . . . . A 21 ASP H . 25601 1 38 . 1 1 21 21 ASP N N 15 124.036 . . . . . . A 21 ASP N . 25601 1 39 . 1 1 22 22 THR H H 1 7.886 . . . . . . A 22 THR H . 25601 1 40 . 1 1 22 22 THR N N 15 109.090 . . . . . . A 22 THR N . 25601 1 41 . 1 1 23 23 ILE H H 1 8.536 . . . . . . A 23 ILE H . 25601 1 42 . 1 1 23 23 ILE N N 15 121.455 . . . . . . A 23 ILE N . 25601 1 43 . 1 1 25 25 CYS H H 1 7.940 . . . . . . A 25 CYS H . 25601 1 44 . 1 1 25 25 CYS N N 15 121.510 . . . . . . A 25 CYS N . 25601 1 45 . 1 1 26 26 VAL H H 1 8.123 . . . . . . A 26 VAL H . 25601 1 46 . 1 1 26 26 VAL N N 15 122.322 . . . . . . A 26 VAL N . 25601 1 47 . 1 1 27 27 LYS H H 1 8.571 . . . . . . A 27 LYS H . 25601 1 48 . 1 1 27 27 LYS N N 15 119.098 . . . . . . A 27 LYS N . 25601 1 49 . 1 1 28 28 ALA H H 1 7.998 . . . . . . A 28 ALA H . 25601 1 50 . 1 1 28 28 ALA N N 15 123.566 . . . . . . A 28 ALA N . 25601 1 51 . 1 1 29 29 LYS H H 1 7.892 . . . . . . A 29 LYS H . 25601 1 52 . 1 1 29 29 LYS N N 15 120.388 . . . . . . A 29 LYS N . 25601 1 53 . 1 1 30 30 ILE H H 1 8.303 . . . . . . A 30 ILE H . 25601 1 54 . 1 1 30 30 ILE N N 15 121.472 . . . . . . A 30 ILE N . 25601 1 55 . 1 1 31 31 GLN H H 1 8.569 . . . . . . A 31 GLN H . 25601 1 56 . 1 1 31 31 GLN N N 15 123.713 . . . . . . A 31 GLN N . 25601 1 57 . 1 1 32 32 ASP H H 1 8.039 . . . . . . A 32 ASP H . 25601 1 58 . 1 1 32 32 ASP N N 15 119.932 . . . . . . A 32 ASP N . 25601 1 59 . 1 1 33 33 LYS H H 1 7.473 . . . . . . A 33 LYS H . 25601 1 60 . 1 1 33 33 LYS N N 15 115.669 . . . . . . A 33 LYS N . 25601 1 61 . 1 1 34 34 GLU H H 1 8.740 . . . . . . A 34 GLU H . 25601 1 62 . 1 1 34 34 GLU N N 15 114.495 . . . . . . A 34 GLU N . 25601 1 63 . 1 1 35 35 GLY H H 1 8.502 . . . . . . A 35 GLY H . 25601 1 64 . 1 1 35 35 GLY N N 15 108.947 . . . . . . A 35 GLY N . 25601 1 65 . 1 1 36 36 ILE H H 1 6.186 . . . . . . A 36 ILE H . 25601 1 66 . 1 1 36 36 ILE N N 15 120.438 . . . . . . A 36 ILE N . 25601 1 67 . 1 1 39 39 ASP H H 1 8.554 . . . . . . A 39 ASP H . 25601 1 68 . 1 1 39 39 ASP N N 15 113.748 . . . . . . A 39 ASP N . 25601 1 69 . 1 1 40 40 GLN H H 1 7.841 . . . . . . A 40 GLN H . 25601 1 70 . 1 1 40 40 GLN N N 15 117.015 . . . . . . A 40 GLN N . 25601 1 71 . 1 1 41 41 GLN H H 1 7.494 . . . . . . A 41 GLN H . 25601 1 72 . 1 1 41 41 GLN N N 15 118.149 . . . . . . A 41 GLN N . 25601 1 73 . 1 1 42 42 ARG H H 1 8.514 . . . . . . A 42 ARG H . 25601 1 74 . 1 1 42 42 ARG N N 15 123.178 . . . . . . A 42 ARG N . 25601 1 75 . 1 1 43 43 LEU H H 1 8.818 . . . . . . A 43 LEU H . 25601 1 76 . 1 1 43 43 LEU N N 15 124.593 . . . . . . A 43 LEU N . 25601 1 77 . 1 1 44 44 ILE H H 1 9.155 . . . . . . A 44 ILE H . 25601 1 78 . 1 1 44 44 ILE N N 15 122.637 . . . . . . A 44 ILE N . 25601 1 79 . 1 1 45 45 PHE H H 1 8.865 . . . . . . A 45 PHE H . 25601 1 80 . 1 1 45 45 PHE N N 15 125.152 . . . . . . A 45 PHE N . 25601 1 81 . 1 1 46 46 ALA H H 1 8.986 . . . . . . A 46 ALA H . 25601 1 82 . 1 1 46 46 ALA N N 15 112.473 . . . . . . A 46 ALA N . 25601 1 83 . 1 1 47 47 GLY H H 1 8.094 . . . . . . A 47 GLY H . 25601 1 84 . 1 1 47 47 GLY N N 15 123.105 . . . . . . A 47 GLY N . 25601 1 85 . 1 1 48 48 CYS H H 1 8.001 . . . . . . A 48 CYS H . 25601 1 86 . 1 1 48 48 CYS N N 15 122.066 . . . . . . A 48 CYS N . 25601 1 87 . 1 1 49 49 GLN H H 1 8.641 . . . . . . A 49 GLN H . 25601 1 88 . 1 1 49 49 GLN N N 15 123.249 . . . . . . A 49 GLN N . 25601 1 89 . 1 1 50 50 LEU H H 1 8.576 . . . . . . A 50 LEU H . 25601 1 90 . 1 1 50 50 LEU N N 15 125.854 . . . . . . A 50 LEU N . 25601 1 91 . 1 1 51 51 GLU H H 1 8.391 . . . . . . A 51 GLU H . 25601 1 92 . 1 1 51 51 GLU N N 15 123.307 . . . . . . A 51 GLU N . 25601 1 93 . 1 1 52 52 ASP H H 1 8.166 . . . . . . A 52 ASP H . 25601 1 94 . 1 1 52 52 ASP N N 15 120.548 . . . . . . A 52 ASP N . 25601 1 95 . 1 1 54 54 ARG H H 1 7.484 . . . . . . A 54 ARG H . 25601 1 96 . 1 1 54 54 ARG N N 15 119.451 . . . . . . A 54 ARG N . 25601 1 97 . 1 1 55 55 THR H H 1 8.854 . . . . . . A 55 THR H . 25601 1 98 . 1 1 55 55 THR N N 15 109.015 . . . . . . A 55 THR N . 25601 1 99 . 1 1 56 56 LEU H H 1 8.180 . . . . . . A 56 LEU H . 25601 1 100 . 1 1 56 56 LEU N N 15 118.234 . . . . . . A 56 LEU N . 25601 1 101 . 1 1 57 57 SER H H 1 8.485 . . . . . . A 57 SER H . 25601 1 102 . 1 1 57 57 SER N N 15 113.618 . . . . . . A 57 SER N . 25601 1 103 . 1 1 58 58 ASP H H 1 7.948 . . . . . . A 58 ASP H . 25601 1 104 . 1 1 58 58 ASP N N 15 124.626 . . . . . . A 58 ASP N . 25601 1 105 . 1 1 59 59 TYR H H 1 7.285 . . . . . . A 59 TYR H . 25601 1 106 . 1 1 59 59 TYR N N 15 115.893 . . . . . . A 59 TYR N . 25601 1 107 . 1 1 60 60 ASN H H 1 8.169 . . . . . . A 60 ASN H . 25601 1 108 . 1 1 60 60 ASN N N 15 116.048 . . . . . . A 60 ASN N . 25601 1 109 . 1 1 61 61 ILE H H 1 7.260 . . . . . . A 61 ILE H . 25601 1 110 . 1 1 61 61 ILE N N 15 119.076 . . . . . . A 61 ILE N . 25601 1 111 . 1 1 62 62 GLN H H 1 7.653 . . . . . . A 62 GLN H . 25601 1 112 . 1 1 62 62 GLN N N 15 125.061 . . . . . . A 62 GLN N . 25601 1 113 . 1 1 63 63 LYS H H 1 8.479 . . . . . . A 63 LYS H . 25601 1 114 . 1 1 63 63 LYS N N 15 120.622 . . . . . . A 63 LYS N . 25601 1 115 . 1 1 64 64 GLU H H 1 9.316 . . . . . . A 64 GLU H . 25601 1 116 . 1 1 64 64 GLU N N 15 115.279 . . . . . . A 64 GLU N . 25601 1 117 . 1 1 65 65 SER H H 1 7.742 . . . . . . A 65 SER H . 25601 1 118 . 1 1 65 65 SER N N 15 115.102 . . . . . . A 65 SER N . 25601 1 119 . 1 1 66 66 THR H H 1 8.699 . . . . . . A 66 THR H . 25601 1 120 . 1 1 66 66 THR N N 15 117.565 . . . . . . A 66 THR N . 25601 1 121 . 1 1 67 67 LEU H H 1 9.427 . . . . . . A 67 LEU H . 25601 1 122 . 1 1 67 67 LEU N N 15 127.940 . . . . . . A 67 LEU N . 25601 1 123 . 1 1 68 68 HIS H H 1 9.241 . . . . . . A 68 HIS H . 25601 1 124 . 1 1 68 68 HIS N N 15 119.784 . . . . . . A 68 HIS N . 25601 1 125 . 1 1 69 69 LEU H H 1 8.322 . . . . . . A 69 LEU H . 25601 1 126 . 1 1 69 69 LEU N N 15 124.014 . . . . . . A 69 LEU N . 25601 1 127 . 1 1 70 70 VAL H H 1 9.197 . . . . . . A 70 VAL H . 25601 1 128 . 1 1 70 70 VAL N N 15 127.016 . . . . . . A 70 VAL N . 25601 1 129 . 1 1 71 71 LEU H H 1 8.116 . . . . . . A 71 LEU H . 25601 1 130 . 1 1 71 71 LEU N N 15 123.344 . . . . . . A 71 LEU N . 25601 1 131 . 1 1 72 72 ARG H H 1 8.624 . . . . . . A 72 ARG H . 25601 1 132 . 1 1 72 72 ARG N N 15 123.792 . . . . . . A 72 ARG N . 25601 1 133 . 1 1 73 73 LEU H H 1 8.352 . . . . . . A 73 LEU H . 25601 1 134 . 1 1 73 73 LEU N N 15 124.467 . . . . . . A 73 LEU N . 25601 1 135 . 1 1 74 74 ARG H H 1 8.487 . . . . . . A 74 ARG H . 25601 1 136 . 1 1 74 74 ARG N N 15 122.301 . . . . . . A 74 ARG N . 25601 1 137 . 1 1 75 75 GLY H H 1 8.568 . . . . . . A 75 GLY H . 25601 1 138 . 1 1 75 75 GLY N N 15 111.035 . . . . . . A 75 GLY N . 25601 1 139 . 1 1 76 76 GLY H H 1 8.357 . . . . . . A 76 GLY H . 25601 1 140 . 1 1 76 76 GLY N N 15 109.384 . . . . . . A 76 GLY N . 25601 1 141 . 2 2 2 2 GLN H H 1 8.915 . . . . . . B 2 GLN H . 25601 1 142 . 2 2 2 2 GLN N N 15 123.219 . . . . . . B 2 GLN N . 25601 1 143 . 2 2 3 3 ILE H H 1 8.328 . . . . . . B 3 ILE H . 25601 1 144 . 2 2 3 3 ILE N N 15 115.369 . . . . . . B 3 ILE N . 25601 1 145 . 2 2 4 4 PHE H H 1 8.624 . . . . . . B 4 PHE H . 25601 1 146 . 2 2 4 4 PHE N N 15 118.697 . . . . . . B 4 PHE N . 25601 1 147 . 2 2 5 5 VAL H H 1 9.319 . . . . . . B 5 VAL H . 25601 1 148 . 2 2 5 5 VAL N N 15 121.481 . . . . . . B 5 VAL N . 25601 1 149 . 2 2 6 6 LYS H H 1 8.968 . . . . . . B 6 LYS H . 25601 1 150 . 2 2 6 6 LYS N N 15 128.092 . . . . . . B 6 LYS N . 25601 1 151 . 2 2 7 7 THR H H 1 8.751 . . . . . . B 7 THR H . 25601 1 152 . 2 2 7 7 THR N N 15 115.578 . . . . . . B 7 THR N . 25601 1 153 . 2 2 8 8 LEU H H 1 9.110 . . . . . . B 8 LEU H . 25601 1 154 . 2 2 8 8 LEU N N 15 121.483 . . . . . . B 8 LEU N . 25601 1 155 . 2 2 9 9 THR H H 1 7.658 . . . . . . B 9 THR H . 25601 1 156 . 2 2 9 9 THR N N 15 126.534 . . . . . . B 9 THR N . 25601 1 157 . 2 2 10 10 GLY H H 1 7.846 . . . . . . B 10 GLY H . 25601 1 158 . 2 2 10 10 GLY N N 15 109.339 . . . . . . B 10 GLY N . 25601 1 159 . 2 2 11 11 LYS H H 1 7.294 . . . . . . B 11 LYS H . 25601 1 160 . 2 2 11 11 LYS N N 15 122.047 . . . . . . B 11 LYS N . 25601 1 161 . 2 2 12 12 THR H H 1 8.634 . . . . . . B 12 THR H . 25601 1 162 . 2 2 12 12 THR N N 15 120.746 . . . . . . B 12 THR N . 25601 1 163 . 2 2 13 13 ILE H H 1 9.563 . . . . . . B 13 ILE H . 25601 1 164 . 2 2 13 13 ILE N N 15 127.784 . . . . . . B 13 ILE N . 25601 1 165 . 2 2 14 14 THR H H 1 8.729 . . . . . . B 14 THR H . 25601 1 166 . 2 2 14 14 THR N N 15 121.832 . . . . . . B 14 THR N . 25601 1 167 . 2 2 15 15 LEU H H 1 8.744 . . . . . . B 15 LEU H . 25601 1 168 . 2 2 15 15 LEU N N 15 125.275 . . . . . . B 15 LEU N . 25601 1 169 . 2 2 16 16 GLU H H 1 8.144 . . . . . . B 16 GLU H . 25601 1 170 . 2 2 16 16 GLU N N 15 122.731 . . . . . . B 16 GLU N . 25601 1 171 . 2 2 17 17 VAL H H 1 8.936 . . . . . . B 17 VAL H . 25601 1 172 . 2 2 17 17 VAL N N 15 117.712 . . . . . . B 17 VAL N . 25601 1 173 . 2 2 18 18 GLU H H 1 8.700 . . . . . . B 18 GLU H . 25601 1 174 . 2 2 18 18 GLU N N 15 119.592 . . . . . . B 18 GLU N . 25601 1 175 . 2 2 20 20 SER H H 1 7.048 . . . . . . B 20 SER H . 25601 1 176 . 2 2 20 20 SER N N 15 124.154 . . . . . . B 20 SER N . 25601 1 177 . 2 2 21 21 ASP H H 1 8.063 . . . . . . B 21 ASP H . 25601 1 178 . 2 2 21 21 ASP N N 15 124.011 . . . . . . B 21 ASP N . 25601 1 179 . 2 2 22 22 THR H H 1 7.886 . . . . . . B 22 THR H . 25601 1 180 . 2 2 22 22 THR N N 15 109.100 . . . . . . B 22 THR N . 25601 1 181 . 2 2 23 23 ILE H H 1 8.541 . . . . . . B 23 ILE H . 25601 1 182 . 2 2 23 23 ILE N N 15 121.495 . . . . . . B 23 ILE N . 25601 1 183 . 2 2 25 25 ASN H H 1 7.941 . . . . . . B 25 ASN H . 25601 1 184 . 2 2 25 25 ASN N N 15 121.457 . . . . . . B 25 ASN N . 25601 1 185 . 2 2 26 26 VAL H H 1 8.122 . . . . . . B 26 VAL H . 25601 1 186 . 2 2 26 26 VAL N N 15 122.314 . . . . . . B 26 VAL N . 25601 1 187 . 2 2 27 27 LYS H H 1 8.573 . . . . . . B 27 LYS H . 25601 1 188 . 2 2 27 27 LYS N N 15 119.112 . . . . . . B 27 LYS N . 25601 1 189 . 2 2 28 28 ALA H H 1 8.004 . . . . . . B 28 ALA H . 25601 1 190 . 2 2 28 28 ALA N N 15 123.579 . . . . . . B 28 ALA N . 25601 1 191 . 2 2 29 29 LYS H H 1 7.887 . . . . . . B 29 LYS H . 25601 1 192 . 2 2 29 29 LYS N N 15 120.374 . . . . . . B 29 LYS N . 25601 1 193 . 2 2 30 30 ILE H H 1 8.299 . . . . . . B 30 ILE H . 25601 1 194 . 2 2 30 30 ILE N N 15 121.472 . . . . . . B 30 ILE N . 25601 1 195 . 2 2 31 31 GLN H H 1 8.572 . . . . . . B 31 GLN H . 25601 1 196 . 2 2 31 31 GLN N N 15 123.726 . . . . . . B 31 GLN N . 25601 1 197 . 2 2 32 32 ASP H H 1 8.038 . . . . . . B 32 ASP H . 25601 1 198 . 2 2 32 32 ASP N N 15 119.925 . . . . . . B 32 ASP N . 25601 1 199 . 2 2 33 33 LYS H H 1 7.472 . . . . . . B 33 LYS H . 25601 1 200 . 2 2 33 33 LYS N N 15 115.659 . . . . . . B 33 LYS N . 25601 1 201 . 2 2 34 34 GLU H H 1 8.743 . . . . . . B 34 GLU H . 25601 1 202 . 2 2 34 34 GLU N N 15 114.499 . . . . . . B 34 GLU N . 25601 1 203 . 2 2 35 35 GLY H H 1 8.511 . . . . . . B 35 GLY H . 25601 1 204 . 2 2 35 35 GLY N N 15 109.001 . . . . . . B 35 GLY N . 25601 1 205 . 2 2 36 36 ILE H H 1 6.182 . . . . . . B 36 ILE H . 25601 1 206 . 2 2 36 36 ILE N N 15 120.450 . . . . . . B 36 ILE N . 25601 1 207 . 2 2 39 39 ASP H H 1 8.545 . . . . . . B 39 ASP H . 25601 1 208 . 2 2 39 39 ASP N N 15 113.721 . . . . . . B 39 ASP N . 25601 1 209 . 2 2 40 40 GLN H H 1 7.828 . . . . . . B 40 GLN H . 25601 1 210 . 2 2 40 40 GLN N N 15 116.994 . . . . . . B 40 GLN N . 25601 1 211 . 2 2 41 41 GLN H H 1 7.487 . . . . . . B 41 GLN H . 25601 1 212 . 2 2 41 41 GLN N N 15 118.118 . . . . . . B 41 GLN N . 25601 1 213 . 2 2 42 42 ARG H H 1 8.531 . . . . . . B 42 ARG H . 25601 1 214 . 2 2 42 42 ARG N N 15 123.193 . . . . . . B 42 ARG N . 25601 1 215 . 2 2 43 43 LEU H H 1 8.821 . . . . . . B 43 LEU H . 25601 1 216 . 2 2 43 43 LEU N N 15 124.581 . . . . . . B 43 LEU N . 25601 1 217 . 2 2 44 44 ILE H H 1 9.136 . . . . . . B 44 ILE H . 25601 1 218 . 2 2 44 44 ILE N N 15 122.572 . . . . . . B 44 ILE N . 25601 1 219 . 2 2 45 45 PHE H H 1 8.858 . . . . . . B 45 PHE H . 25601 1 220 . 2 2 45 45 PHE N N 15 125.248 . . . . . . B 45 PHE N . 25601 1 221 . 2 2 46 46 ALA H H 1 8.947 . . . . . . B 46 ALA H . 25601 1 222 . 2 2 46 46 ALA N N 15 112.377 . . . . . . B 46 ALA N . 25601 1 223 . 2 2 47 47 GLY H H 1 8.105 . . . . . . B 47 GLY H . 25601 1 224 . 2 2 47 47 GLY N N 15 123.094 . . . . . . B 47 GLY N . 25601 1 225 . 2 2 48 48 LYS H H 1 7.995 . . . . . . B 48 LYS H . 25601 1 226 . 2 2 48 48 LYS N N 15 122.056 . . . . . . B 48 LYS N . 25601 1 227 . 2 2 49 49 GLN H H 1 8.637 . . . . . . B 49 GLN H . 25601 1 228 . 2 2 49 49 GLN N N 15 123.168 . . . . . . B 49 GLN N . 25601 1 229 . 2 2 50 50 LEU H H 1 8.580 . . . . . . B 50 LEU H . 25601 1 230 . 2 2 50 50 LEU N N 15 125.834 . . . . . . B 50 LEU N . 25601 1 231 . 2 2 51 51 GLU H H 1 8.399 . . . . . . B 51 GLU H . 25601 1 232 . 2 2 51 51 GLU N N 15 123.329 . . . . . . B 51 GLU N . 25601 1 233 . 2 2 52 52 ASP H H 1 8.170 . . . . . . B 52 ASP H . 25601 1 234 . 2 2 52 52 ASP N N 15 120.565 . . . . . . B 52 ASP N . 25601 1 235 . 2 2 54 54 ARG H H 1 7.489 . . . . . . B 54 ARG H . 25601 1 236 . 2 2 54 54 ARG N N 15 119.478 . . . . . . B 54 ARG N . 25601 1 237 . 2 2 55 55 THR H H 1 8.849 . . . . . . B 55 THR H . 25601 1 238 . 2 2 55 55 THR N N 15 109.001 . . . . . . B 55 THR N . 25601 1 239 . 2 2 56 56 LEU H H 1 8.172 . . . . . . B 56 LEU H . 25601 1 240 . 2 2 56 56 LEU N N 15 118.246 . . . . . . B 56 LEU N . 25601 1 241 . 2 2 57 57 SER H H 1 8.472 . . . . . . B 57 SER H . 25601 1 242 . 2 2 57 57 SER N N 15 113.579 . . . . . . B 57 SER N . 25601 1 243 . 2 2 58 58 ASP H H 1 7.952 . . . . . . B 58 ASP H . 25601 1 244 . 2 2 58 58 ASP N N 15 124.650 . . . . . . B 58 ASP N . 25601 1 245 . 2 2 59 59 TYR H H 1 7.281 . . . . . . B 59 TYR H . 25601 1 246 . 2 2 59 59 TYR N N 15 115.888 . . . . . . B 59 TYR N . 25601 1 247 . 2 2 60 60 ASN H H 1 8.171 . . . . . . B 60 ASN H . 25601 1 248 . 2 2 60 60 ASN N N 15 116.035 . . . . . . B 60 ASN N . 25601 1 249 . 2 2 61 61 ILE H H 1 7.254 . . . . . . B 61 ILE H . 25601 1 250 . 2 2 61 61 ILE N N 15 119.008 . . . . . . B 61 ILE N . 25601 1 251 . 2 2 62 62 GLN H H 1 7.632 . . . . . . B 62 GLN H . 25601 1 252 . 2 2 62 62 GLN N N 15 125.173 . . . . . . B 62 GLN N . 25601 1 253 . 2 2 63 63 LYS H H 1 8.415 . . . . . . B 63 LYS H . 25601 1 254 . 2 2 63 63 LYS N N 15 121.083 . . . . . . B 63 LYS N . 25601 1 255 . 2 2 64 64 GLU H H 1 9.257 . . . . . . B 64 GLU H . 25601 1 256 . 2 2 64 64 GLU N N 15 114.474 . . . . . . B 64 GLU N . 25601 1 257 . 2 2 65 65 SER H H 1 7.705 . . . . . . B 65 SER H . 25601 1 258 . 2 2 65 65 SER N N 15 115.014 . . . . . . B 65 SER N . 25601 1 259 . 2 2 66 66 THR H H 1 8.709 . . . . . . B 66 THR H . 25601 1 260 . 2 2 66 66 THR N N 15 117.578 . . . . . . B 66 THR N . 25601 1 261 . 2 2 67 67 LEU H H 1 9.428 . . . . . . B 67 LEU H . 25601 1 262 . 2 2 67 67 LEU N N 15 127.831 . . . . . . B 67 LEU N . 25601 1 263 . 2 2 68 68 HIS H H 1 9.244 . . . . . . B 68 HIS H . 25601 1 264 . 2 2 68 68 HIS N N 15 119.560 . . . . . . B 68 HIS N . 25601 1 265 . 2 2 69 69 LEU H H 1 8.325 . . . . . . B 69 LEU H . 25601 1 266 . 2 2 69 69 LEU N N 15 124.170 . . . . . . B 69 LEU N . 25601 1 267 . 2 2 70 70 VAL H H 1 9.198 . . . . . . B 70 VAL H . 25601 1 268 . 2 2 70 70 VAL N N 15 127.020 . . . . . . B 70 VAL N . 25601 1 269 . 2 2 71 71 LEU H H 1 8.105 . . . . . . B 71 LEU H . 25601 1 270 . 2 2 71 71 LEU N N 15 123.391 . . . . . . B 71 LEU N . 25601 1 stop_ save_