data_53018 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53018 _Entry.Title ; 1H and 15N chemical shift assignments of K63-linked di-ubiquitin with K63R mutation in the distal ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-09 _Entry.Accession_date 2025-04-09 _Entry.Last_release_date 2025-04-10 _Entry.Original_release_date 2025-04-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 contains assignments of backbone amides as well as of the isopeptide bond formed between residue K63 of the proximal ubiquitin and the C-terminal G76 of the distal ubiquitin, in K63-linked di-ubiquitin. The K63R mutation in the distal ubiquitin was introduced to enable controlled enzymatic assembly of K63-linked di-ubiquitin. ; _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 Iladeiti Kurbah . . . 0000-0002-2587-4252 53018 2 Benjamin 'T. Lanham' . . . 0000-0002-4795-5811 53018 3 David Fushman . . . 0000-0002-6634-8056 53018 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . ; Fushman Lab, Department of Chemistry and Biochemistry, Center for Biomolecular Structure and Organization, University of Maryland, College Park ; . 53018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 53018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 141 53018 '1H chemical shifts' 143 53018 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 . . 2025-04-23 . original BMRB . 53018 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52140 ; 1H and 15N chemical shift assignments of K63-linked di-ubiquitin with chain terminating mutations in both proximal and distal ubiquitins. ; 53018 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53018 _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 ; 1H and 15N chemical shift assignments of K63-linked di-ubiquitin with K63R mutation in the distal ubiquitin ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Iladeiti Kurbah . . . . 53018 1 2 David Fushman . . . . 53018 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID K63 53018 1 di-ubiquitin 53018 1 diubiquitin 53018 1 isopeptide 53018 1 lysine-63 53018 1 protein 53018 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 53018 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 14645257 _Citation.DOI 10.1074/jbc.M309184200 _Citation.Full_citation . _Citation.Title ; Solution conformation of Lys63-linked di-ubiquitin chain provides clues to functional diversity of polyubiquitin signaling. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 279 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 7055 _Citation.Page_last 7063 _Citation.Year 2004 _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 Ranjani Varadan R. . . . 53018 2 2 Michael Assfalg M. . . . 53018 2 3 Aydin Haririnia A. . . . 53018 2 4 Shahri Raasi S. . . . 53018 2 5 Cecile Pickart C. . . . 53018 2 6 David Fushman D. . . . 53018 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 53018 _Citation.ID 3 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 16338356 _Citation.DOI 10.1016/S0076-6879(05)99012-5 _Citation.Full_citation . _Citation.Title ; Using NMR spectroscopy to monitor ubiquitin chain conformation and interactions with ubiquitin-binding domains. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Methods Enzymol.' _Citation.Journal_name_full 'Methods in enzymology' _Citation.Journal_volume 399 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 0076-6879 _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 177 _Citation.Page_last 192 _Citation.Year 2005 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ranjani Varadan . . . . 53018 3 2 Michael Assfalg M. . . . 53018 3 3 David Fushman D. . . . 53018 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53018 _Assembly.ID 1 _Assembly.Name 'K63-linked diubiqutin' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 17139.69 _Assembly.Enzyme_commission_number . _Assembly.Details ; K63-linked diubiquitin, in which two ubiquitin molecules are linked via an isopeptide bond between the carboxyl group of Gly76 of the distal ubiquitin and the epsilon-amine of Lys63 of the proximal ubiquitin. The diubiquitin was made from recombinant ubiquitin monomers containing chain terminating mutations, K63R in the distal ubiquitin and Asp77 as the C-terminal extension of the proximal ubiquitin, using controlled enzymatic assembly of polyubiquitin chains. The chain terminating Asp77 on the proximal ubiquitin was then cleaved off by the deubiquitinase Yuh1. ; _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 'ubiquitin, chain A' 1 $entity_1 . . yes native no no . . 'Proximal ubiquitin' 53018 1 2 'ubiquitin, chain B' 2 $entity_2 . . yes native no no . . 'Distal ubiquitin' 53018 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 covalent single . 1 . 1 LYS 63 63 NZ . 1 . 1 GLY 76 76 C . . . . . . . . . . . . 53018 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2JF5 . . X-ray 1.95 'Crystal structure of Lys63-linked di-ubiquitin' . 53018 1 yes PDB 3H7P . . X-ray 1.9 'Crystal structure of Lys63-linked di-ubiquitin' . 53018 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 53018 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53018 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Proximal ubiquitin of K63-linked di-ubiquitin' _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8564.84 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0CG47 . 'Human Ubiquitin/UBB_HUMAN' . . . . . . . . . . . . . . 53018 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling protein' 53018 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53018 1 2 . GLN . 53018 1 3 . ILE . 53018 1 4 . PHE . 53018 1 5 . VAL . 53018 1 6 . LYS . 53018 1 7 . THR . 53018 1 8 . LEU . 53018 1 9 . THR . 53018 1 10 . GLY . 53018 1 11 . LYS . 53018 1 12 . THR . 53018 1 13 . ILE . 53018 1 14 . THR . 53018 1 15 . LEU . 53018 1 16 . GLU . 53018 1 17 . VAL . 53018 1 18 . GLU . 53018 1 19 . PRO . 53018 1 20 . SER . 53018 1 21 . ASP . 53018 1 22 . THR . 53018 1 23 . ILE . 53018 1 24 . GLU . 53018 1 25 . ASN . 53018 1 26 . VAL . 53018 1 27 . LYS . 53018 1 28 . ALA . 53018 1 29 . LYS . 53018 1 30 . ILE . 53018 1 31 . GLN . 53018 1 32 . ASP . 53018 1 33 . LYS . 53018 1 34 . GLU . 53018 1 35 . GLY . 53018 1 36 . ILE . 53018 1 37 . PRO . 53018 1 38 . PRO . 53018 1 39 . ASP . 53018 1 40 . GLN . 53018 1 41 . GLN . 53018 1 42 . ARG . 53018 1 43 . LEU . 53018 1 44 . ILE . 53018 1 45 . PHE . 53018 1 46 . ALA . 53018 1 47 . GLY . 53018 1 48 . LYS . 53018 1 49 . GLN . 53018 1 50 . LEU . 53018 1 51 . GLU . 53018 1 52 . ASP . 53018 1 53 . GLY . 53018 1 54 . ARG . 53018 1 55 . THR . 53018 1 56 . LEU . 53018 1 57 . SER . 53018 1 58 . ASP . 53018 1 59 . TYR . 53018 1 60 . ASN . 53018 1 61 . ILE . 53018 1 62 . GLN . 53018 1 63 . LYS . 53018 1 64 . GLU . 53018 1 65 . SER . 53018 1 66 . THR . 53018 1 67 . LEU . 53018 1 68 . HIS . 53018 1 69 . LEU . 53018 1 70 . VAL . 53018 1 71 . LEU . 53018 1 72 . ARG . 53018 1 73 . LEU . 53018 1 74 . ARG . 53018 1 75 . GLY . 53018 1 76 . GLY . 53018 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 53018 1 . GLN 2 2 53018 1 . ILE 3 3 53018 1 . PHE 4 4 53018 1 . VAL 5 5 53018 1 . LYS 6 6 53018 1 . THR 7 7 53018 1 . LEU 8 8 53018 1 . THR 9 9 53018 1 . GLY 10 10 53018 1 . LYS 11 11 53018 1 . THR 12 12 53018 1 . ILE 13 13 53018 1 . THR 14 14 53018 1 . LEU 15 15 53018 1 . GLU 16 16 53018 1 . VAL 17 17 53018 1 . GLU 18 18 53018 1 . PRO 19 19 53018 1 . SER 20 20 53018 1 . ASP 21 21 53018 1 . THR 22 22 53018 1 . ILE 23 23 53018 1 . GLU 24 24 53018 1 . ASN 25 25 53018 1 . VAL 26 26 53018 1 . LYS 27 27 53018 1 . ALA 28 28 53018 1 . LYS 29 29 53018 1 . ILE 30 30 53018 1 . GLN 31 31 53018 1 . ASP 32 32 53018 1 . LYS 33 33 53018 1 . GLU 34 34 53018 1 . GLY 35 35 53018 1 . ILE 36 36 53018 1 . PRO 37 37 53018 1 . PRO 38 38 53018 1 . ASP 39 39 53018 1 . GLN 40 40 53018 1 . GLN 41 41 53018 1 . ARG 42 42 53018 1 . LEU 43 43 53018 1 . ILE 44 44 53018 1 . PHE 45 45 53018 1 . ALA 46 46 53018 1 . GLY 47 47 53018 1 . LYS 48 48 53018 1 . GLN 49 49 53018 1 . LEU 50 50 53018 1 . GLU 51 51 53018 1 . ASP 52 52 53018 1 . GLY 53 53 53018 1 . ARG 54 54 53018 1 . THR 55 55 53018 1 . LEU 56 56 53018 1 . SER 57 57 53018 1 . ASP 58 58 53018 1 . TYR 59 59 53018 1 . ASN 60 60 53018 1 . ILE 61 61 53018 1 . GLN 62 62 53018 1 . LYS 63 63 53018 1 . GLU 64 64 53018 1 . SER 65 65 53018 1 . THR 66 66 53018 1 . LEU 67 67 53018 1 . HIS 68 68 53018 1 . LEU 69 69 53018 1 . VAL 70 70 53018 1 . LEU 71 71 53018 1 . ARG 72 72 53018 1 . LEU 73 73 53018 1 . ARG 74 74 53018 1 . GLY 75 75 53018 1 . GLY 76 76 53018 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 53018 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGKTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQRESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Distal ubiquitin of K63-linked di-ubiquitin' _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 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation K63R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8592.86 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P0CG47 . 'Human Ubiquitin/UBB_HUMAN' . . . . . . . . . . . . . . 53018 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling protein' 53018 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53018 2 2 . GLN . 53018 2 3 . ILE . 53018 2 4 . PHE . 53018 2 5 . VAL . 53018 2 6 . LYS . 53018 2 7 . THR . 53018 2 8 . LEU . 53018 2 9 . THR . 53018 2 10 . GLY . 53018 2 11 . LYS . 53018 2 12 . THR . 53018 2 13 . ILE . 53018 2 14 . THR . 53018 2 15 . LEU . 53018 2 16 . GLU . 53018 2 17 . VAL . 53018 2 18 . GLU . 53018 2 19 . PRO . 53018 2 20 . SER . 53018 2 21 . ASP . 53018 2 22 . THR . 53018 2 23 . ILE . 53018 2 24 . GLU . 53018 2 25 . ASN . 53018 2 26 . VAL . 53018 2 27 . LYS . 53018 2 28 . ALA . 53018 2 29 . LYS . 53018 2 30 . ILE . 53018 2 31 . GLN . 53018 2 32 . ASP . 53018 2 33 . LYS . 53018 2 34 . GLU . 53018 2 35 . GLY . 53018 2 36 . ILE . 53018 2 37 . PRO . 53018 2 38 . PRO . 53018 2 39 . ASP . 53018 2 40 . GLN . 53018 2 41 . GLN . 53018 2 42 . ARG . 53018 2 43 . LEU . 53018 2 44 . ILE . 53018 2 45 . PHE . 53018 2 46 . ALA . 53018 2 47 . GLY . 53018 2 48 . LYS . 53018 2 49 . GLN . 53018 2 50 . LEU . 53018 2 51 . GLU . 53018 2 52 . ASP . 53018 2 53 . GLY . 53018 2 54 . ARG . 53018 2 55 . THR . 53018 2 56 . LEU . 53018 2 57 . SER . 53018 2 58 . ASP . 53018 2 59 . TYR . 53018 2 60 . ASN . 53018 2 61 . ILE . 53018 2 62 . GLN . 53018 2 63 . ARG . 53018 2 64 . GLU . 53018 2 65 . SER . 53018 2 66 . THR . 53018 2 67 . LEU . 53018 2 68 . HIS . 53018 2 69 . LEU . 53018 2 70 . VAL . 53018 2 71 . LEU . 53018 2 72 . ARG . 53018 2 73 . LEU . 53018 2 74 . ARG . 53018 2 75 . GLY . 53018 2 76 . GLY . 53018 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 53018 2 . GLN 2 2 53018 2 . ILE 3 3 53018 2 . PHE 4 4 53018 2 . VAL 5 5 53018 2 . LYS 6 6 53018 2 . THR 7 7 53018 2 . LEU 8 8 53018 2 . THR 9 9 53018 2 . GLY 10 10 53018 2 . LYS 11 11 53018 2 . THR 12 12 53018 2 . ILE 13 13 53018 2 . THR 14 14 53018 2 . LEU 15 15 53018 2 . GLU 16 16 53018 2 . VAL 17 17 53018 2 . GLU 18 18 53018 2 . PRO 19 19 53018 2 . SER 20 20 53018 2 . ASP 21 21 53018 2 . THR 22 22 53018 2 . ILE 23 23 53018 2 . GLU 24 24 53018 2 . ASN 25 25 53018 2 . VAL 26 26 53018 2 . LYS 27 27 53018 2 . ALA 28 28 53018 2 . LYS 29 29 53018 2 . ILE 30 30 53018 2 . GLN 31 31 53018 2 . ASP 32 32 53018 2 . LYS 33 33 53018 2 . GLU 34 34 53018 2 . GLY 35 35 53018 2 . ILE 36 36 53018 2 . PRO 37 37 53018 2 . PRO 38 38 53018 2 . ASP 39 39 53018 2 . GLN 40 40 53018 2 . GLN 41 41 53018 2 . ARG 42 42 53018 2 . LEU 43 43 53018 2 . ILE 44 44 53018 2 . PHE 45 45 53018 2 . ALA 46 46 53018 2 . GLY 47 47 53018 2 . LYS 48 48 53018 2 . GLN 49 49 53018 2 . LEU 50 50 53018 2 . GLU 51 51 53018 2 . ASP 52 52 53018 2 . GLY 53 53 53018 2 . ARG 54 54 53018 2 . THR 55 55 53018 2 . LEU 56 56 53018 2 . SER 57 57 53018 2 . ASP 58 58 53018 2 . TYR 59 59 53018 2 . ASN 60 60 53018 2 . ILE 61 61 53018 2 . GLN 62 62 53018 2 . ARG 63 63 53018 2 . GLU 64 64 53018 2 . SER 65 65 53018 2 . THR 66 66 53018 2 . LEU 67 67 53018 2 . HIS 68 68 53018 2 . LEU 69 69 53018 2 . VAL 70 70 53018 2 . LEU 71 71 53018 2 . ARG 72 72 53018 2 . LEU 73 73 53018 2 . ARG 74 74 53018 2 . GLY 75 75 53018 2 . GLY 76 76 53018 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53018 _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 . . . . . . . . . . . UBB . 53018 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 53018 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53018 _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 'BL21(DE3) pJY2' . . plasmid . . pET-3a . . . 53018 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) pJY2' . . plasmid . . pET-3a . . . 53018 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53018 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Proximal ubiquitin of K63-linked diubiquitin is 15N heavy isotope labeled, while the distal ubiquitin is unlabeled.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-100% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 53018 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 150 . . uM . . . . 53018 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53018 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Distal ubiquitin of K63-linked diubiquitin is 15N heavy isotope labeled, while the proximal ubiquitin is unlabeled.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 'natural abundance' . . 1 $entity_1 . . 250 . . uM . . . . 53018 2 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . 250 . . uM . . . . 53018 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53018 2 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 53018 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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' 20 . mM 53018 1 pH 6.8 . pH 53018 1 pressure 1 . atm 53018 1 temperature 296 . K 53018 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53018 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.470 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53018 1 'peak picking' . 53018 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53018 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53018 2 processing . 53018 2 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 53018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker CRP600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 53018 _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' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53018 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53018 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 53018 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_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 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53018 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.1013291 . . . . . 53018 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 53018 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_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 $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 ; Please note that the NZ atom of LYS 63 in chain A is covalently linked through an isopeptide bond to chain B. As a result of this linkage, the side-chain NH3 group of LYS 63 lost two hydrogens and got transformed into an amide group (NH). This is why the observed NZ chemical shift is consistent with a typical chemical shift of an amide nitrogen. This also means that the NZ atom has only one hydrogen attached to it. This is why we designated the attached hydrogen as HZ. ; _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' . . . 53018 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53018 1 2 $software_2 . . 53018 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 2 2 GLN H H 1 8.84 . . 1 . . . A . 2 GLN H . 53018 1 2 . 1 . 1 2 2 GLN N N 15 122.91 . . 1 . . . A . 2 GLN N . 53018 1 3 . 1 . 1 3 3 ILE H H 1 8.207 . . 1 . . . A . 3 ILE H . 53018 1 4 . 1 . 1 3 3 ILE N N 15 115.059 . . 1 . . . A . 3 ILE N . 53018 1 5 . 1 . 1 4 4 PHE H H 1 8.528 . . 1 . . . A . 4 PHE H . 53018 1 6 . 1 . 1 4 4 PHE N N 15 118.647 . . 1 . . . A . 4 PHE N . 53018 1 7 . 1 . 1 5 5 VAL H H 1 9.205 . . 1 . . . A . 5 VAL H . 53018 1 8 . 1 . 1 5 5 VAL N N 15 121.279 . . 1 . . . A . 5 VAL N . 53018 1 9 . 1 . 1 6 6 LYS H H 1 8.886 . . 1 . . . A . 6 LYS H . 53018 1 10 . 1 . 1 6 6 LYS N N 15 128.072 . . 1 . . . A . 6 LYS N . 53018 1 11 . 1 . 1 7 7 THR H H 1 8.665 . . 1 . . . A . 7 THR H . 53018 1 12 . 1 . 1 7 7 THR N N 15 115.56 . . 1 . . . A . 7 THR N . 53018 1 13 . 1 . 1 8 8 LEU H H 1 9.049 . . 1 . . . A . 8 LEU H . 53018 1 14 . 1 . 1 8 8 LEU N N 15 121.302 . . 1 . . . A . 8 LEU N . 53018 1 15 . 1 . 1 9 9 THR H H 1 7.556 . . 1 . . . A . 9 THR H . 53018 1 16 . 1 . 1 9 9 THR N N 15 105.949 . . 1 . . . A . 9 THR N . 53018 1 17 . 1 . 1 10 10 GLY H H 1 7.748 . . 1 . . . A . 10 GLY H . 53018 1 18 . 1 . 1 10 10 GLY N N 15 109.309 . . 1 . . . A . 10 GLY N . 53018 1 19 . 1 . 1 11 11 LYS H H 1 7.183 . . 1 . . . A . 11 LYS H . 53018 1 20 . 1 . 1 11 11 LYS N N 15 121.945 . . 1 . . . A . 11 LYS N . 53018 1 21 . 1 . 1 12 12 THR H H 1 8.569 . . 1 . . . A . 12 THR H . 53018 1 22 . 1 . 1 12 12 THR N N 15 120.69 . . 1 . . . A . 12 THR N . 53018 1 23 . 1 . 1 13 13 ILE H H 1 9.472 . . 1 . . . A . 13 ILE H . 53018 1 24 . 1 . 1 13 13 ILE N N 15 127.69 . . 1 . . . A . 13 ILE N . 53018 1 25 . 1 . 1 14 14 THR H H 1 8.662 . . 1 . . . A . 14 THR H . 53018 1 26 . 1 . 1 14 14 THR N N 15 121.588 . . 1 . . . A . 14 THR N . 53018 1 27 . 1 . 1 15 15 LEU H H 1 8.661 . . 1 . . . A . 15 LEU H . 53018 1 28 . 1 . 1 15 15 LEU N N 15 125.206 . . 1 . . . A . 15 LEU N . 53018 1 29 . 1 . 1 16 16 GLU H H 1 8.036 . . 1 . . . A . 16 GLU H . 53018 1 30 . 1 . 1 16 16 GLU N N 15 122.515 . . 1 . . . A . 16 GLU N . 53018 1 31 . 1 . 1 17 17 VAL H H 1 8.846 . . 1 . . . A . 17 VAL H . 53018 1 32 . 1 . 1 17 17 VAL N N 15 117.578 . . 1 . . . A . 17 VAL N . 53018 1 33 . 1 . 1 18 18 GLU H H 1 8.566 . . 1 . . . A . 18 GLU H . 53018 1 34 . 1 . 1 18 18 GLU N N 15 119.317 . . 1 . . . A . 18 GLU N . 53018 1 35 . 1 . 1 20 20 SER H H 1 6.938 . . 1 . . . A . 20 SER H . 53018 1 36 . 1 . 1 20 20 SER N N 15 103.441 . . 1 . . . A . 20 SER N . 53018 1 37 . 1 . 1 21 21 ASP H H 1 7.964 . . 1 . . . A . 21 ASP H . 53018 1 38 . 1 . 1 21 21 ASP N N 15 123.994 . . 1 . . . A . 21 ASP N . 53018 1 39 . 1 . 1 22 22 THR H H 1 7.806 . . 1 . . . A . 22 THR H . 53018 1 40 . 1 . 1 22 22 THR N N 15 109.096 . . 1 . . . A . 22 THR N . 53018 1 41 . 1 . 1 23 23 ILE H H 1 8.43 . . 1 . . . A . 23 ILE H . 53018 1 42 . 1 . 1 23 23 ILE N N 15 121.261 . . 1 . . . A . 23 ILE N . 53018 1 43 . 1 . 1 25 25 ASN H H 1 7.847 . . 1 . . . A . 25 ASN H . 53018 1 44 . 1 . 1 25 25 ASN N N 15 121.544 . . 1 . . . A . 25 ASN N . 53018 1 45 . 1 . 1 26 26 VAL H H 1 8.028 . . 1 . . . A . 26 VAL H . 53018 1 46 . 1 . 1 26 26 VAL N N 15 122.312 . . 1 . . . A . 26 VAL N . 53018 1 47 . 1 . 1 27 27 LYS H H 1 8.478 . . 1 . . . A . 27 LYS H . 53018 1 48 . 1 . 1 27 27 LYS N N 15 119.009 . . 1 . . . A . 27 LYS N . 53018 1 49 . 1 . 1 28 28 ALA H H 1 7.884 . . 1 . . . A . 28 ALA H . 53018 1 50 . 1 . 1 28 28 ALA N N 15 123.527 . . 1 . . . A . 28 ALA N . 53018 1 51 . 1 . 1 29 29 LYS H H 1 7.773 . . 1 . . . A . 29 LYS H . 53018 1 52 . 1 . 1 29 29 LYS N N 15 120.297 . . 1 . . . A . 29 LYS N . 53018 1 53 . 1 . 1 30 30 ILE H H 1 8.205 . . 1 . . . A . 30 ILE H . 53018 1 54 . 1 . 1 30 30 ILE N N 15 121.441 . . 1 . . . A . 30 ILE N . 53018 1 55 . 1 . 1 31 31 GLN H H 1 8.472 . . 1 . . . A . 31 GLN H . 53018 1 56 . 1 . 1 31 31 GLN N N 15 123.639 . . 1 . . . A . 31 GLN N . 53018 1 57 . 1 . 1 32 32 ASP H H 1 7.938 . . 1 . . . A . 32 ASP H . 53018 1 58 . 1 . 1 32 32 ASP N N 15 119.803 . . 1 . . . A . 32 ASP N . 53018 1 59 . 1 . 1 33 33 LYS H H 1 7.338 . . 1 . . . A . 33 LYS H . 53018 1 60 . 1 . 1 33 33 LYS N N 15 115.518 . . 1 . . . A . 33 LYS N . 53018 1 61 . 1 . 1 34 34 GLU H H 1 8.645 . . 1 . . . A . 34 GLU H . 53018 1 62 . 1 . 1 34 34 GLU N N 15 114.397 . . 1 . . . A . 34 GLU N . 53018 1 63 . 1 . 1 35 35 GLY H H 1 8.419 . . 1 . . . A . 35 GLY H . 53018 1 64 . 1 . 1 35 35 GLY N N 15 108.96 . . 1 . . . A . 35 GLY N . 53018 1 65 . 1 . 1 36 36 ILE H H 1 6.066 . . 1 . . . A . 36 ILE H . 53018 1 66 . 1 . 1 36 36 ILE N N 15 120.397 . . 1 . . . A . 36 ILE N . 53018 1 67 . 1 . 1 39 39 ASP H H 1 8.449 . . 1 . . . A . 39 ASP H . 53018 1 68 . 1 . 1 39 39 ASP N N 15 113.691 . . 1 . . . A . 39 ASP N . 53018 1 69 . 1 . 1 40 40 GLN H H 1 7.738 . . 1 . . . A . 40 GLN H . 53018 1 70 . 1 . 1 40 40 GLN N N 15 116.93 . . 1 . . . A . 40 GLN N . 53018 1 71 . 1 . 1 41 41 GLN H H 1 7.404 . . 1 . . . A . 41 GLN H . 53018 1 72 . 1 . 1 41 41 GLN N N 15 118.172 . . 1 . . . A . 41 GLN N . 53018 1 73 . 1 . 1 42 42 ARG H H 1 8.417 . . 1 . . . A . 42 ARG H . 53018 1 74 . 1 . 1 42 42 ARG N N 15 123.212 . . 1 . . . A . 42 ARG N . 53018 1 75 . 1 . 1 43 43 LEU H H 1 8.744 . . 1 . . . A . 43 LEU H . 53018 1 76 . 1 . 1 43 43 LEU N N 15 124.559 . . 1 . . . A . 43 LEU N . 53018 1 77 . 1 . 1 44 44 ILE H H 1 9.045 . . 1 . . . A . 44 ILE H . 53018 1 78 . 1 . 1 44 44 ILE N N 15 122.391 . . 1 . . . A . 44 ILE N . 53018 1 79 . 1 . 1 45 45 PHE H H 1 8.761 . . 1 . . . A . 45 PHE H . 53018 1 80 . 1 . 1 45 45 PHE N N 15 124.963 . . 1 . . . A . 45 PHE N . 53018 1 81 . 1 . 1 46 46 ALA H H 1 8.94 . . 1 . . . A . 46 ALA H . 53018 1 82 . 1 . 1 46 46 ALA N N 15 133.093 . . 1 . . . A . 46 ALA N . 53018 1 83 . 1 . 1 47 47 GLY H H 1 8.015 . . 1 . . . A . 47 GLY H . 53018 1 84 . 1 . 1 47 47 GLY N N 15 102.447 . . 1 . . . A . 47 GLY N . 53018 1 85 . 1 . 1 48 48 LYS H H 1 7.891 . . 1 . . . A . 48 LYS H . 53018 1 86 . 1 . 1 48 48 LYS N N 15 122.162 . . 1 . . . A . 48 LYS N . 53018 1 87 . 1 . 1 49 49 GLN H H 1 8.572 . . 1 . . . A . 49 GLN H . 53018 1 88 . 1 . 1 49 49 GLN N N 15 123.268 . . 1 . . . A . 49 GLN N . 53018 1 89 . 1 . 1 50 50 LEU H H 1 8.483 . . 1 . . . A . 50 LEU H . 53018 1 90 . 1 . 1 50 50 LEU N N 15 125.79 . . 1 . . . A . 50 LEU N . 53018 1 91 . 1 . 1 51 51 GLU H H 1 8.308 . . 1 . . . A . 51 GLU H . 53018 1 92 . 1 . 1 51 51 GLU N N 15 123.161 . . 1 . . . A . 51 GLU N . 53018 1 93 . 1 . 1 52 52 ASP H H 1 8.085 . . 1 . . . A . 52 ASP H . 53018 1 94 . 1 . 1 52 52 ASP N N 15 120.428 . . 1 . . . A . 52 ASP N . 53018 1 95 . 1 . 1 54 54 ARG H H 1 7.377 . . 1 . . . A . 54 ARG H . 53018 1 96 . 1 . 1 54 54 ARG N N 15 119.415 . . 1 . . . A . 54 ARG N . 53018 1 97 . 1 . 1 55 55 THR H H 1 8.753 . . 1 . . . A . 55 THR H . 53018 1 98 . 1 . 1 55 55 THR N N 15 108.922 . . 1 . . . A . 55 THR N . 53018 1 99 . 1 . 1 56 56 LEU H H 1 8.065 . . 1 . . . A . 56 LEU H . 53018 1 100 . 1 . 1 56 56 LEU N N 15 118.068 . . 1 . . . A . 56 LEU N . 53018 1 101 . 1 . 1 57 57 SER H H 1 8.394 . . 1 . . . A . 57 SER H . 53018 1 102 . 1 . 1 57 57 SER N N 15 113.554 . . 1 . . . A . 57 SER N . 53018 1 103 . 1 . 1 58 58 ASP H H 1 7.851 . . 1 . . . A . 58 ASP H . 53018 1 104 . 1 . 1 58 58 ASP N N 15 124.574 . . 1 . . . A . 58 ASP N . 53018 1 105 . 1 . 1 59 59 TYR H H 1 7.176 . . 1 . . . A . 59 TYR H . 53018 1 106 . 1 . 1 59 59 TYR N N 15 115.826 . . 1 . . . A . 59 TYR N . 53018 1 107 . 1 . 1 60 60 ASN H H 1 8.07 . . 1 . . . A . 60 ASN H . 53018 1 108 . 1 . 1 60 60 ASN N N 15 115.961 . . 1 . . . A . 60 ASN N . 53018 1 109 . 1 . 1 61 61 ILE H H 1 7.151 . . 1 . . . A . 61 ILE H . 53018 1 110 . 1 . 1 61 61 ILE N N 15 118.953 . . 1 . . . A . 61 ILE N . 53018 1 111 . 1 . 1 62 62 GLN H H 1 7.533 . . 1 . . . A . 62 GLN H . 53018 1 112 . 1 . 1 62 62 GLN N N 15 125.071 . . 1 . . . A . 62 GLN N . 53018 1 113 . 1 . 1 63 63 LYS H H 1 8.349 . . 1 . . . A . 63 LYS H . 53018 1 114 . 1 . 1 63 63 LYS HZ1 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1 115 . 1 . 1 63 63 LYS HZ2 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1 116 . 1 . 1 63 63 LYS HZ3 H 1 7.826 . . 1 . . . A . 63 LYS HZ . 53018 1 117 . 1 . 1 63 63 LYS N N 15 120.997 . . 1 . . . A . 63 LYS N . 53018 1 118 . 1 . 1 63 63 LYS NZ N 15 120.748 . . 1 . . . A . 63 LYS NZ . 53018 1 119 . 1 . 1 64 64 GLU H H 1 9.18 . . 1 . . . A . 64 GLU H . 53018 1 120 . 1 . 1 64 64 GLU N N 15 114.406 . . 1 . . . A . 64 GLU N . 53018 1 121 . 1 . 1 65 65 SER H H 1 7.597 . . 1 . . . A . 65 SER H . 53018 1 122 . 1 . 1 65 65 SER N N 15 114.974 . . 1 . . . A . 65 SER N . 53018 1 123 . 1 . 1 66 66 THR H H 1 8.627 . . 1 . . . A . 66 THR H . 53018 1 124 . 1 . 1 66 66 THR N N 15 117.49 . . 1 . . . A . 66 THR N . 53018 1 125 . 1 . 1 67 67 LEU H H 1 9.33 . . 1 . . . A . 67 LEU H . 53018 1 126 . 1 . 1 67 67 LEU N N 15 127.853 . . 1 . . . A . 67 LEU N . 53018 1 127 . 1 . 1 68 68 HIS H H 1 9.14 . . 1 . . . A . 68 HIS H . 53018 1 128 . 1 . 1 68 68 HIS N N 15 119.652 . . 1 . . . A . 68 HIS N . 53018 1 129 . 1 . 1 69 69 LEU H H 1 8.185 . . 1 . . . A . 69 LEU H . 53018 1 130 . 1 . 1 69 69 LEU N N 15 123.795 . . 1 . . . A . 69 LEU N . 53018 1 131 . 1 . 1 70 70 VAL H H 1 9.092 . . 1 . . . A . 70 VAL H . 53018 1 132 . 1 . 1 70 70 VAL N N 15 126.574 . . 1 . . . A . 70 VAL N . 53018 1 133 . 1 . 1 71 71 LEU H H 1 8.027 . . 1 . . . A . 71 LEU H . 53018 1 134 . 1 . 1 71 71 LEU N N 15 123.061 . . 1 . . . A . 71 LEU N . 53018 1 135 . 1 . 1 72 72 ARG H H 1 8.515 . . 1 . . . A . 72 ARG H . 53018 1 136 . 1 . 1 72 72 ARG N N 15 123.86 . . 1 . . . A . 72 ARG N . 53018 1 137 . 1 . 1 73 73 LEU H H 1 8.288 . . 1 . . . A . 73 LEU H . 53018 1 138 . 1 . 1 73 73 LEU N N 15 124.682 . . 1 . . . A . 73 LEU N . 53018 1 139 . 1 . 1 74 74 ARG H H 1 8.377 . . 1 . . . A . 74 ARG H . 53018 1 140 . 1 . 1 74 74 ARG N N 15 122.148 . . 1 . . . A . 74 ARG N . 53018 1 141 . 1 . 1 75 75 GLY H H 1 8.422 . . 1 . . . A . 75 GLY H . 53018 1 142 . 1 . 1 75 75 GLY N N 15 111.188 . . 1 . . . A . 75 GLY N . 53018 1 143 . 1 . 1 76 76 GLY H H 1 7.871 . . 1 . . . A . 76 GLY H . 53018 1 144 . 1 . 1 76 76 GLY N N 15 115.152 . . 1 . . . A . 76 GLY N . 53018 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 53018 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name assigned_chem_shift_list_2 _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 2 '2D 1H-15N HSQC' . . . 53018 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53018 2 2 $software_2 . . 53018 2 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 . 2 . 2 2 2 GLN H H 1 8.803 . . 1 . . . B . 2 GLN H . 53018 2 2 . 2 . 2 2 2 GLN N N 15 122.787 . . 1 . . . B . 2 GLN N . 53018 2 3 . 2 . 2 3 3 ILE H H 1 8.212 . . 1 . . . B . 3 ILE H . 53018 2 4 . 2 . 2 3 3 ILE N N 15 115.019 . . 1 . . . B . 3 ILE N . 53018 2 5 . 2 . 2 4 4 PHE H H 1 8.522 . . 1 . . . B . 4 PHE H . 53018 2 6 . 2 . 2 4 4 PHE N N 15 118.575 . . 1 . . . B . 4 PHE N . 53018 2 7 . 2 . 2 5 5 VAL H H 1 9.215 . . 1 . . . B . 5 VAL H . 53018 2 8 . 2 . 2 5 5 VAL N N 15 121.322 . . 1 . . . B . 5 VAL N . 53018 2 9 . 2 . 2 6 6 LYS H H 1 8.897 . . 1 . . . B . 6 LYS H . 53018 2 10 . 2 . 2 6 6 LYS N N 15 128.056 . . 1 . . . B . 6 LYS N . 53018 2 11 . 2 . 2 7 7 THR H H 1 8.659 . . 1 . . . B . 7 THR H . 53018 2 12 . 2 . 2 7 7 THR N N 15 115.469 . . 1 . . . B . 7 THR N . 53018 2 13 . 2 . 2 8 8 LEU H H 1 9.065 . . 1 . . . B . 8 LEU H . 53018 2 14 . 2 . 2 8 8 LEU N N 15 121.377 . . 1 . . . B . 8 LEU N . 53018 2 15 . 2 . 2 9 9 THR H H 1 7.555 . . 1 . . . B . 9 THR H . 53018 2 16 . 2 . 2 9 9 THR N N 15 105.923 . . 1 . . . B . 9 THR N . 53018 2 17 . 2 . 2 10 10 GLY H H 1 7.751 . . 1 . . . B . 10 GLY H . 53018 2 18 . 2 . 2 10 10 GLY N N 15 109.307 . . 1 . . . B . 10 GLY N . 53018 2 19 . 2 . 2 11 11 LYS H H 1 7.191 . . 1 . . . B . 11 LYS H . 53018 2 20 . 2 . 2 11 11 LYS N N 15 122.009 . . 1 . . . B . 11 LYS N . 53018 2 21 . 2 . 2 12 12 THR H H 1 8.571 . . 1 . . . B . 12 THR H . 53018 2 22 . 2 . 2 12 12 THR N N 15 120.716 . . 1 . . . B . 12 THR N . 53018 2 23 . 2 . 2 13 13 ILE H H 1 9.489 . . 1 . . . B . 13 ILE H . 53018 2 24 . 2 . 2 13 13 ILE N N 15 127.906 . . 1 . . . B . 13 ILE N . 53018 2 25 . 2 . 2 14 14 THR H H 1 8.669 . . 1 . . . B . 14 THR H . 53018 2 26 . 2 . 2 14 14 THR N N 15 121.758 . . 1 . . . B . 14 THR N . 53018 2 27 . 2 . 2 15 15 LEU H H 1 8.648 . . 1 . . . B . 15 LEU H . 53018 2 28 . 2 . 2 15 15 LEU N N 15 125.219 . . 1 . . . B . 15 LEU N . 53018 2 29 . 2 . 2 16 16 GLU H H 1 8.038 . . 1 . . . B . 16 GLU H . 53018 2 30 . 2 . 2 16 16 GLU N N 15 122.513 . . 1 . . . B . 16 GLU N . 53018 2 31 . 2 . 2 17 17 VAL H H 1 8.855 . . 1 . . . B . 17 VAL H . 53018 2 32 . 2 . 2 17 17 VAL N N 15 117.597 . . 1 . . . B . 17 VAL N . 53018 2 33 . 2 . 2 18 18 GLU H H 1 8.562 . . 1 . . . B . 18 GLU H . 53018 2 34 . 2 . 2 18 18 GLU N N 15 119.314 . . 1 . . . B . 18 GLU N . 53018 2 35 . 2 . 2 20 20 SER H H 1 6.945 . . 1 . . . B . 20 SER H . 53018 2 36 . 2 . 2 20 20 SER N N 15 103.451 . . 1 . . . B . 20 SER N . 53018 2 37 . 2 . 2 21 21 ASP H H 1 7.972 . . 1 . . . B . 21 ASP H . 53018 2 38 . 2 . 2 21 21 ASP N N 15 124.012 . . 1 . . . B . 21 ASP N . 53018 2 39 . 2 . 2 22 22 THR H H 1 7.811 . . 1 . . . B . 22 THR H . 53018 2 40 . 2 . 2 22 22 THR N N 15 109.086 . . 1 . . . B . 22 THR N . 53018 2 41 . 2 . 2 23 23 ILE H H 1 8.427 . . 1 . . . B . 23 ILE H . 53018 2 42 . 2 . 2 23 23 ILE N N 15 121.268 . . 1 . . . B . 23 ILE N . 53018 2 43 . 2 . 2 25 25 ASN H H 1 7.852 . . 1 . . . B . 25 ASN H . 53018 2 44 . 2 . 2 25 25 ASN N N 15 121.528 . . 1 . . . B . 25 ASN N . 53018 2 45 . 2 . 2 26 26 VAL H H 1 8.029 . . 1 . . . B . 26 VAL H . 53018 2 46 . 2 . 2 26 26 VAL N N 15 122.294 . . 1 . . . B . 26 VAL N . 53018 2 47 . 2 . 2 27 27 LYS H H 1 8.476 . . 1 . . . B . 27 LYS H . 53018 2 48 . 2 . 2 27 27 LYS N N 15 119.027 . . 1 . . . B . 27 LYS N . 53018 2 49 . 2 . 2 28 28 ALA H H 1 7.885 . . 1 . . . B . 28 ALA H . 53018 2 50 . 2 . 2 28 28 ALA N N 15 123.539 . . 1 . . . B . 28 ALA N . 53018 2 51 . 2 . 2 29 29 LYS H H 1 7.782 . . 1 . . . B . 29 LYS H . 53018 2 52 . 2 . 2 29 29 LYS N N 15 120.34 . . 1 . . . B . 29 LYS N . 53018 2 53 . 2 . 2 30 30 ILE H H 1 8.216 . . 1 . . . B . 30 ILE H . 53018 2 54 . 2 . 2 30 30 ILE N N 15 121.451 . . 1 . . . B . 30 ILE N . 53018 2 55 . 2 . 2 31 31 GLN H H 1 8.544 . . 1 . . . B . 31 GLN H . 53018 2 56 . 2 . 2 31 31 GLN N N 15 123.904 . . 1 . . . B . 31 GLN N . 53018 2 57 . 2 . 2 32 32 ASP H H 1 7.944 . . 1 . . . B . 32 ASP H . 53018 2 58 . 2 . 2 32 32 ASP N N 15 119.822 . . 1 . . . B . 32 ASP N . 53018 2 59 . 2 . 2 33 33 LYS H H 1 7.342 . . 1 . . . B . 33 LYS H . 53018 2 60 . 2 . 2 33 33 LYS N N 15 115.543 . . 1 . . . B . 33 LYS N . 53018 2 61 . 2 . 2 34 34 GLU H H 1 8.644 . . 1 . . . B . 34 GLU H . 53018 2 62 . 2 . 2 34 34 GLU N N 15 114.347 . . 1 . . . B . 34 GLU N . 53018 2 63 . 2 . 2 35 35 GLY H H 1 8.412 . . 1 . . . B . 35 GLY H . 53018 2 64 . 2 . 2 35 35 GLY N N 15 108.931 . . 1 . . . B . 35 GLY N . 53018 2 65 . 2 . 2 36 36 ILE H H 1 6.065 . . 1 . . . B . 36 ILE H . 53018 2 66 . 2 . 2 36 36 ILE N N 15 120.427 . . 1 . . . B . 36 ILE N . 53018 2 67 . 2 . 2 39 39 ASP H H 1 8.464 . . 1 . . . B . 39 ASP H . 53018 2 68 . 2 . 2 39 39 ASP N N 15 113.729 . . 1 . . . B . 39 ASP N . 53018 2 69 . 2 . 2 40 40 GLN H H 1 7.745 . . 1 . . . B . 40 GLN H . 53018 2 70 . 2 . 2 40 40 GLN N N 15 116.977 . . 1 . . . B . 40 GLN N . 53018 2 71 . 2 . 2 41 41 GLN H H 1 7.41 . . 1 . . . B . 41 GLN H . 53018 2 72 . 2 . 2 41 41 GLN N N 15 118.147 . . 1 . . . B . 41 GLN N . 53018 2 73 . 2 . 2 42 42 ARG H H 1 8.412 . . 1 . . . B . 42 ARG H . 53018 2 74 . 2 . 2 42 42 ARG N N 15 123.162 . . 1 . . . B . 42 ARG N . 53018 2 75 . 2 . 2 43 43 LEU H H 1 8.745 . . 1 . . . B . 43 LEU H . 53018 2 76 . 2 . 2 43 43 LEU N N 15 124.517 . . 1 . . . B . 43 LEU N . 53018 2 77 . 2 . 2 44 44 ILE H H 1 9.051 . . 1 . . . B . 44 ILE H . 53018 2 78 . 2 . 2 44 44 ILE N N 15 122.448 . . 1 . . . B . 44 ILE N . 53018 2 79 . 2 . 2 45 45 PHE H H 1 8.769 . . 1 . . . B . 45 PHE H . 53018 2 80 . 2 . 2 45 45 PHE N N 15 124.987 . . 1 . . . B . 45 PHE N . 53018 2 81 . 2 . 2 46 46 ALA H H 1 8.95 . . 1 . . . B . 46 ALA H . 53018 2 82 . 2 . 2 46 46 ALA N N 15 133.145 . . 1 . . . B . 46 ALA N . 53018 2 83 . 2 . 2 47 47 GLY H H 1 8.02 . . 1 . . . B . 47 GLY H . 53018 2 84 . 2 . 2 47 47 GLY N N 15 102.506 . . 1 . . . B . 47 GLY N . 53018 2 85 . 2 . 2 48 48 LYS H H 1 7.888 . . 1 . . . B . 48 LYS H . 53018 2 86 . 2 . 2 48 48 LYS N N 15 122.129 . . 1 . . . B . 48 LYS N . 53018 2 87 . 2 . 2 49 49 GLN H H 1 8.582 . . 1 . . . B . 49 GLN H . 53018 2 88 . 2 . 2 49 49 GLN N N 15 123.331 . . 1 . . . B . 49 GLN N . 53018 2 89 . 2 . 2 50 50 LEU H H 1 8.485 . . 1 . . . B . 50 LEU H . 53018 2 90 . 2 . 2 50 50 LEU N N 15 125.813 . . 1 . . . B . 50 LEU N . 53018 2 91 . 2 . 2 51 51 GLU H H 1 8.31 . . 1 . . . B . 51 GLU H . 53018 2 92 . 2 . 2 51 51 GLU N N 15 123.157 . . 1 . . . B . 51 GLU N . 53018 2 93 . 2 . 2 52 52 ASP H H 1 8.091 . . 1 . . . B . 52 ASP H . 53018 2 94 . 2 . 2 52 52 ASP N N 15 120.464 . . 1 . . . B . 52 ASP N . 53018 2 95 . 2 . 2 54 54 ARG H H 1 7.375 . . 1 . . . B . 54 ARG H . 53018 2 96 . 2 . 2 54 54 ARG N N 15 119.429 . . 1 . . . B . 54 ARG N . 53018 2 97 . 2 . 2 55 55 THR H H 1 8.752 . . 1 . . . B . 55 THR H . 53018 2 98 . 2 . 2 55 55 THR N N 15 108.904 . . 1 . . . B . 55 THR N . 53018 2 99 . 2 . 2 56 56 LEU H H 1 8.074 . . 1 . . . B . 56 LEU H . 53018 2 100 . 2 . 2 56 56 LEU N N 15 118.055 . . 1 . . . B . 56 LEU N . 53018 2 101 . 2 . 2 57 57 SER H H 1 8.407 . . 1 . . . B . 57 SER H . 53018 2 102 . 2 . 2 57 57 SER N N 15 113.586 . . 1 . . . B . 57 SER N . 53018 2 103 . 2 . 2 58 58 ASP H H 1 7.851 . . 1 . . . B . 58 ASP H . 53018 2 104 . 2 . 2 58 58 ASP N N 15 124.568 . . 1 . . . B . 58 ASP N . 53018 2 105 . 2 . 2 59 59 TYR H H 1 7.177 . . 1 . . . B . 59 TYR H . 53018 2 106 . 2 . 2 59 59 TYR N N 15 115.837 . . 1 . . . B . 59 TYR N . 53018 2 107 . 2 . 2 60 60 ASN H H 1 8.069 . . 1 . . . B . 60 ASN H . 53018 2 108 . 2 . 2 60 60 ASN N N 15 115.993 . . 1 . . . B . 60 ASN N . 53018 2 109 . 2 . 2 61 61 ILE H H 1 7.162 . . 1 . . . B . 61 ILE H . 53018 2 110 . 2 . 2 61 61 ILE N N 15 119.028 . . 1 . . . B . 61 ILE N . 53018 2 111 . 2 . 2 62 62 GLN H H 1 7.562 . . 1 . . . B . 62 GLN H . 53018 2 112 . 2 . 2 62 62 GLN N N 15 124.986 . . 1 . . . B . 62 GLN N . 53018 2 113 . 2 . 2 63 63 ARG H H 1 8.415 . . 1 . . . B . 63 ARG H . 53018 2 114 . 2 . 2 63 63 ARG N N 15 120.573 . . 1 . . . B . 63 ARG N . 53018 2 115 . 2 . 2 64 64 GLU H H 1 9.236 . . 1 . . . B . 64 GLU H . 53018 2 116 . 2 . 2 64 64 GLU N N 15 115.201 . . 1 . . . B . 64 GLU N . 53018 2 117 . 2 . 2 65 65 SER H H 1 7.644 . . 1 . . . B . 65 SER H . 53018 2 118 . 2 . 2 65 65 SER N N 15 115.078 . . 1 . . . B . 65 SER N . 53018 2 119 . 2 . 2 66 66 THR H H 1 8.623 . . 1 . . . B . 66 THR H . 53018 2 120 . 2 . 2 66 66 THR N N 15 117.445 . . 1 . . . B . 66 THR N . 53018 2 121 . 2 . 2 67 67 LEU H H 1 9.335 . . 1 . . . B . 67 LEU H . 53018 2 122 . 2 . 2 67 67 LEU N N 15 127.899 . . 1 . . . B . 67 LEU N . 53018 2 123 . 2 . 2 68 68 HIS H H 1 9.14 . . 1 . . . B . 68 HIS H . 53018 2 124 . 2 . 2 68 68 HIS N N 15 119.661 . . 1 . . . B . 68 HIS N . 53018 2 125 . 2 . 2 69 69 LEU H H 1 8.193 . . 1 . . . B . 69 LEU H . 53018 2 126 . 2 . 2 69 69 LEU N N 15 123.759 . . 1 . . . B . 69 LEU N . 53018 2 127 . 2 . 2 70 70 VAL H H 1 9.108 . . 1 . . . B . 70 VAL H . 53018 2 128 . 2 . 2 70 70 VAL N N 15 126.859 . . 1 . . . B . 70 VAL N . 53018 2 129 . 2 . 2 71 71 LEU H H 1 8.039 . . 1 . . . B . 71 LEU H . 53018 2 130 . 2 . 2 71 71 LEU N N 15 123.108 . . 1 . . . B . 71 LEU N . 53018 2 131 . 2 . 2 72 72 ARG H H 1 8.469 . . 1 . . . B . 72 ARG H . 53018 2 132 . 2 . 2 72 72 ARG N N 15 123.65 . . 1 . . . B . 72 ARG N . 53018 2 133 . 2 . 2 73 73 LEU H H 1 8.306 . . 1 . . . B . 73 LEU H . 53018 2 134 . 2 . 2 73 73 LEU N N 15 124.609 . . 1 . . . B . 73 LEU N . 53018 2 135 . 2 . 2 74 74 ARG H H 1 8.45 . . 1 . . . B . 74 ARG H . 53018 2 136 . 2 . 2 74 74 ARG N N 15 122.505 . . 1 . . . B . 74 ARG N . 53018 2 137 . 2 . 2 75 75 GLY H H 1 8.53 . . 1 . . . B . 75 GLY H . 53018 2 138 . 2 . 2 75 75 GLY N N 15 111.109 . . 1 . . . B . 75 GLY N . 53018 2 139 . 2 . 2 76 76 GLY H H 1 8.29 . . 1 . . . B . 76 GLY H . 53018 2 140 . 2 . 2 76 76 GLY N N 15 109.324 . . 1 . . . B . 76 GLY N . 53018 2 stop_ save_