data_52127 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52127 _Entry.Title ; 1H and 15N chemical shift assignments of K48-linked di-ubiquitin with chain-terminating mutations ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-09-13 _Entry.Accession_date 2023-09-13 _Entry.Last_release_date 2023-09-13 _Entry.Original_release_date 2023-09-13 _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 K48 from the proximal ubiquitin and the C-terminus of the distal ubiquitin, in K48-linked diubiquitin. The chain-terminating mutations needed for controlled enzymatic assembly of K48-linked diubiquitin are an aspartate extension at the C terminus of the proximal ubiquitin and mutations of specific lysines to arginines in both proximal and distal ubiquitins. ; _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 52127 2 Carlos Castaneda . A. . 0000-0001-9634-0867 52127 3 David Fushman . . . 0000-0002-6634-8056 52127 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 ; . 52127 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 52127 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 142 52127 '1H chemical shifts' 142 52127 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 . . 2023-09-22 . original BMRB . 52127 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19406 'K11-linked Diubiquitin average solution structure in the absence of NaCl' 52127 BMRB 19412 'K11-linked Diubiquitin average solution structure at pH 6.8, 150 mM NaCl' 52127 BMRB 52078 'Entry contains NMR signal assignments for wild-type K6-linked di-ubiquitin' 52127 BMRB 52105 'Entry contains NMR signal assignments for K6-linked di-ubiquitin with chain-terminating mutations' 52127 BMRB 52108 'Entry contains NMR signal assignments for K29-linked diubiquitin' 52127 BMRB 52115 'Entry contains NMR signal assignments for K33-linked diubiquitin' 52127 BMRB 52139 'Entry contains NMR signal assignments for K48-linked di-ubiquitin' 52127 BMRB 52140 'Entry contains NMR signal assignments for K63-linked di-ubiquitin with chain-terminating mutations' 52127 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52127 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 21212884 _Citation.DOI 10.1039/c0cc04868b _Citation.Full_citation . _Citation.Title ; Controlled enzymatic synthesis of natural-linkage, defined-length polyubiquitin chains using lysines with removable protecting groups. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Commun. (Camb)' _Citation.Journal_name_full 'Chemical communications (Cambridge, England)' _Citation.Journal_volume 47 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1364-548X _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 2026 _Citation.Page_last 2028 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Carlos Castaneda C. A. . . 52127 1 2 Jia Liu J. . . . 52127 1 3 Tanuja Kashyap T. R. . . 52127 1 4 Rajesh Singh R. K. . . 52127 1 5 David Fushman D. . . . 52127 1 6 'T Ashton' Cropp T. A. . . 52127 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 52127 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 12460567 _Citation.DOI 10.1016/s0022-2836(02)01198-1 _Citation.Full_citation . _Citation.Title ; Structural properties of polyubiquitin chains in solution. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 324 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 637 _Citation.Page_last 647 _Citation.Year 2002 _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. . . . 52127 2 2 Olivier Walker O. . . . 52127 2 3 Cecile Pickart C. . . . 52127 2 4 David Fushman D. . . . 52127 2 stop_ save_ save_citations_3 _Citation.Sf_category citations _Citation.Sf_framecode citations_3 _Citation.Entry_ID 52127 _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 . . . . 52127 3 2 Michael Assfalg M. . . . 52127 3 3 David Fushman D. . . . 52127 3 stop_ save_ save_citations_4 _Citation.Sf_category citations _Citation.Sf_framecode citations_4 _Citation.Entry_ID 52127 _Citation.ID 4 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; TBD ; _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 . . . . 52127 4 2 Carlos Castaneda . . . . 52127 4 3 David Fushman . . . . 52127 4 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID K48 52127 4 di-ubiquitin 52127 4 diubiquitin 52127 4 isopeptide 52127 4 lysine-48 52127 4 protein 52127 4 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52127 _Assembly.ID 1 _Assembly.Name 'K48-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 17254.78 _Assembly.Enzyme_commission_number . _Assembly.Details ; K48-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 Lys48 of the proximal ubiquitin. The diubiquitin was made from recombinant ubiquitins with chain-terminating mutations using controlled enzymatic assembly of polyubiquitin chains. ; _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' 52127 1 2 'ubiquitin, Chain B' 2 $entity_2 . . yes native no no . . 'Distal ubiquitin' 52127 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 48 48 NZ . 2 . 2 GLY 76 76 C . . . . . . . . . . . . 52127 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 1AAR . . X-ray 2.3 'Closed conformer of K48-linked diubiquitin' . 52127 1 yes PDB 1ZO6 . . 'solution NMR' . 'K48-linked diubiquitin in complex with UBA2 domain of hHR23A' . 52127 1 yes PDB 2BGF . . 'solution NMR' . 'Closed conformer of K48-linked diubiquitin' . 52127 1 yes PDB 2PE9 . . 'solution NMR' . 'Open conformer of K48-linked diubiquitin' . 52127 1 yes PDB 2PEA . . 'solution NMR' . 'Closed conformer of K48-linked diubiquitin' . 52127 1 yes PDB 3AUL . . X-ray 2.39 'Open conformer of K48-linked diubiquitin' . 52127 1 yes PDB 3M3L . . X-ray 1.6 'Closed conformer of K48-linked diubiquitin' . 52127 1 yes PDB 3NS8 . . X-ray 1.71 'Open conformer of K48-linked diubiquitin' . 52127 1 yes PDB 7S6O . . X-ray 1.25 'Open conformer of K48-linked diubiquitin' . 52127 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'signaling protein' 52127 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52127 _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 IQKESTLHLVLRLRGGD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Proximal ubiquitin of K48-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 77 _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 D77 _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8679.93 _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' . . . . . . . . . . . . . . 52127 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling protein' 52127 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 . 52127 1 2 . GLN . 52127 1 3 . ILE . 52127 1 4 . PHE . 52127 1 5 . VAL . 52127 1 6 . LYS . 52127 1 7 . THR . 52127 1 8 . LEU . 52127 1 9 . THR . 52127 1 10 . GLY . 52127 1 11 . LYS . 52127 1 12 . THR . 52127 1 13 . ILE . 52127 1 14 . THR . 52127 1 15 . LEU . 52127 1 16 . GLU . 52127 1 17 . VAL . 52127 1 18 . GLU . 52127 1 19 . PRO . 52127 1 20 . SER . 52127 1 21 . ASP . 52127 1 22 . THR . 52127 1 23 . ILE . 52127 1 24 . GLU . 52127 1 25 . ASN . 52127 1 26 . VAL . 52127 1 27 . LYS . 52127 1 28 . ALA . 52127 1 29 . LYS . 52127 1 30 . ILE . 52127 1 31 . GLN . 52127 1 32 . ASP . 52127 1 33 . LYS . 52127 1 34 . GLU . 52127 1 35 . GLY . 52127 1 36 . ILE . 52127 1 37 . PRO . 52127 1 38 . PRO . 52127 1 39 . ASP . 52127 1 40 . GLN . 52127 1 41 . GLN . 52127 1 42 . ARG . 52127 1 43 . LEU . 52127 1 44 . ILE . 52127 1 45 . PHE . 52127 1 46 . ALA . 52127 1 47 . GLY . 52127 1 48 . LYS . 52127 1 49 . GLN . 52127 1 50 . LEU . 52127 1 51 . GLU . 52127 1 52 . ASP . 52127 1 53 . GLY . 52127 1 54 . ARG . 52127 1 55 . THR . 52127 1 56 . LEU . 52127 1 57 . SER . 52127 1 58 . ASP . 52127 1 59 . TYR . 52127 1 60 . ASN . 52127 1 61 . ILE . 52127 1 62 . GLN . 52127 1 63 . LYS . 52127 1 64 . GLU . 52127 1 65 . SER . 52127 1 66 . THR . 52127 1 67 . LEU . 52127 1 68 . HIS . 52127 1 69 . LEU . 52127 1 70 . VAL . 52127 1 71 . LEU . 52127 1 72 . ARG . 52127 1 73 . LEU . 52127 1 74 . ARG . 52127 1 75 . GLY . 52127 1 76 . GLY . 52127 1 77 . ASP . 52127 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 52127 1 . GLN 2 2 52127 1 . ILE 3 3 52127 1 . PHE 4 4 52127 1 . VAL 5 5 52127 1 . LYS 6 6 52127 1 . THR 7 7 52127 1 . LEU 8 8 52127 1 . THR 9 9 52127 1 . GLY 10 10 52127 1 . LYS 11 11 52127 1 . THR 12 12 52127 1 . ILE 13 13 52127 1 . THR 14 14 52127 1 . LEU 15 15 52127 1 . GLU 16 16 52127 1 . VAL 17 17 52127 1 . GLU 18 18 52127 1 . PRO 19 19 52127 1 . SER 20 20 52127 1 . ASP 21 21 52127 1 . THR 22 22 52127 1 . ILE 23 23 52127 1 . GLU 24 24 52127 1 . ASN 25 25 52127 1 . VAL 26 26 52127 1 . LYS 27 27 52127 1 . ALA 28 28 52127 1 . LYS 29 29 52127 1 . ILE 30 30 52127 1 . GLN 31 31 52127 1 . ASP 32 32 52127 1 . LYS 33 33 52127 1 . GLU 34 34 52127 1 . GLY 35 35 52127 1 . ILE 36 36 52127 1 . PRO 37 37 52127 1 . PRO 38 38 52127 1 . ASP 39 39 52127 1 . GLN 40 40 52127 1 . GLN 41 41 52127 1 . ARG 42 42 52127 1 . LEU 43 43 52127 1 . ILE 44 44 52127 1 . PHE 45 45 52127 1 . ALA 46 46 52127 1 . GLY 47 47 52127 1 . LYS 48 48 52127 1 . GLN 49 49 52127 1 . LEU 50 50 52127 1 . GLU 51 51 52127 1 . ASP 52 52 52127 1 . GLY 53 53 52127 1 . ARG 54 54 52127 1 . THR 55 55 52127 1 . LEU 56 56 52127 1 . SER 57 57 52127 1 . ASP 58 58 52127 1 . TYR 59 59 52127 1 . ASN 60 60 52127 1 . ILE 61 61 52127 1 . GLN 62 62 52127 1 . LYS 63 63 52127 1 . GLU 64 64 52127 1 . SER 65 65 52127 1 . THR 66 66 52127 1 . LEU 67 67 52127 1 . HIS 68 68 52127 1 . LEU 69 69 52127 1 . VAL 70 70 52127 1 . LEU 71 71 52127 1 . ARG 72 72 52127 1 . LEU 73 73 52127 1 . ARG 74 74 52127 1 . GLY 75 75 52127 1 . GLY 76 76 52127 1 . ASP 77 77 52127 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52127 _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 QRLIFAGRQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Distal ubiquitin of K48-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 K48R _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' . . . . . . . . . . . . . . 52127 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling protein' 52127 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 . 52127 2 2 . GLN . 52127 2 3 . ILE . 52127 2 4 . PHE . 52127 2 5 . VAL . 52127 2 6 . LYS . 52127 2 7 . THR . 52127 2 8 . LEU . 52127 2 9 . THR . 52127 2 10 . GLY . 52127 2 11 . LYS . 52127 2 12 . THR . 52127 2 13 . ILE . 52127 2 14 . THR . 52127 2 15 . LEU . 52127 2 16 . GLU . 52127 2 17 . VAL . 52127 2 18 . GLU . 52127 2 19 . PRO . 52127 2 20 . SER . 52127 2 21 . ASP . 52127 2 22 . THR . 52127 2 23 . ILE . 52127 2 24 . GLU . 52127 2 25 . ASN . 52127 2 26 . VAL . 52127 2 27 . LYS . 52127 2 28 . ALA . 52127 2 29 . LYS . 52127 2 30 . ILE . 52127 2 31 . GLN . 52127 2 32 . ASP . 52127 2 33 . LYS . 52127 2 34 . GLU . 52127 2 35 . GLY . 52127 2 36 . ILE . 52127 2 37 . PRO . 52127 2 38 . PRO . 52127 2 39 . ASP . 52127 2 40 . GLN . 52127 2 41 . GLN . 52127 2 42 . ARG . 52127 2 43 . LEU . 52127 2 44 . ILE . 52127 2 45 . PHE . 52127 2 46 . ALA . 52127 2 47 . GLY . 52127 2 48 . ARG . 52127 2 49 . GLN . 52127 2 50 . LEU . 52127 2 51 . GLU . 52127 2 52 . ASP . 52127 2 53 . GLY . 52127 2 54 . ARG . 52127 2 55 . THR . 52127 2 56 . LEU . 52127 2 57 . SER . 52127 2 58 . ASP . 52127 2 59 . TYR . 52127 2 60 . ASN . 52127 2 61 . ILE . 52127 2 62 . GLN . 52127 2 63 . LYS . 52127 2 64 . GLU . 52127 2 65 . SER . 52127 2 66 . THR . 52127 2 67 . LEU . 52127 2 68 . HIS . 52127 2 69 . LEU . 52127 2 70 . VAL . 52127 2 71 . LEU . 52127 2 72 . ARG . 52127 2 73 . LEU . 52127 2 74 . ARG . 52127 2 75 . GLY . 52127 2 76 . GLY . 52127 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 52127 2 . GLN 2 2 52127 2 . ILE 3 3 52127 2 . PHE 4 4 52127 2 . VAL 5 5 52127 2 . LYS 6 6 52127 2 . THR 7 7 52127 2 . LEU 8 8 52127 2 . THR 9 9 52127 2 . GLY 10 10 52127 2 . LYS 11 11 52127 2 . THR 12 12 52127 2 . ILE 13 13 52127 2 . THR 14 14 52127 2 . LEU 15 15 52127 2 . GLU 16 16 52127 2 . VAL 17 17 52127 2 . GLU 18 18 52127 2 . PRO 19 19 52127 2 . SER 20 20 52127 2 . ASP 21 21 52127 2 . THR 22 22 52127 2 . ILE 23 23 52127 2 . GLU 24 24 52127 2 . ASN 25 25 52127 2 . VAL 26 26 52127 2 . LYS 27 27 52127 2 . ALA 28 28 52127 2 . LYS 29 29 52127 2 . ILE 30 30 52127 2 . GLN 31 31 52127 2 . ASP 32 32 52127 2 . LYS 33 33 52127 2 . GLU 34 34 52127 2 . GLY 35 35 52127 2 . ILE 36 36 52127 2 . PRO 37 37 52127 2 . PRO 38 38 52127 2 . ASP 39 39 52127 2 . GLN 40 40 52127 2 . GLN 41 41 52127 2 . ARG 42 42 52127 2 . LEU 43 43 52127 2 . ILE 44 44 52127 2 . PHE 45 45 52127 2 . ALA 46 46 52127 2 . GLY 47 47 52127 2 . ARG 48 48 52127 2 . GLN 49 49 52127 2 . LEU 50 50 52127 2 . GLU 51 51 52127 2 . ASP 52 52 52127 2 . GLY 53 53 52127 2 . ARG 54 54 52127 2 . THR 55 55 52127 2 . LEU 56 56 52127 2 . SER 57 57 52127 2 . ASP 58 58 52127 2 . TYR 59 59 52127 2 . ASN 60 60 52127 2 . ILE 61 61 52127 2 . GLN 62 62 52127 2 . LYS 63 63 52127 2 . GLU 64 64 52127 2 . SER 65 65 52127 2 . THR 66 66 52127 2 . LEU 67 67 52127 2 . HIS 68 68 52127 2 . LEU 69 69 52127 2 . VAL 70 70 52127 2 . LEU 71 71 52127 2 . ARG 72 72 52127 2 . LEU 73 73 52127 2 . ARG 74 74 52127 2 . GLY 75 75 52127 2 . GLY 76 76 52127 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 52127 _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 . 52127 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 52127 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 52127 _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 . . . 52127 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21(DE3) pJY2' . . plasmid . . pET-3a . . . 52127 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52127 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Proximal ubiquitin of K48-linked di-ubiquitin 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 . . 125 . . uM . . . . 52127 1 2 entity_2 'natural abundance' . . 2 $entity_2 . . 125 . . uM . . . . 52127 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52127 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52127 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Proximal ubiquitin of K48-linked di-ubiquitin 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 . . 400 . . uM . . . . 52127 2 2 entity_2 'natural abundance' . . 2 $entity_2 . . 400 . . uM . . . . 52127 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52127 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52127 _Sample.ID 3 _Sample.Name sample_3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Distal ubiquitin of K48-linked di-ubiquitin 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 . . 125 . . uM . . . . 52127 3 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . 125 . . uM . . . . 52127 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52127 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 52127 _Sample.ID 4 _Sample.Name sample_4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Distal ubiquitin of K48-linked di-ubiquitin 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 . . 400 . . uM . . . . 52127 4 2 entity_2 '[U-100% 15N]' . . 2 $entity_2 . . 400 . . uM . . . . 52127 4 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52127 4 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 52127 _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 52127 1 pH 6.8 . pH 52127 1 pressure 1 . atm 52127 1 temperature 296 . K 52127 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52127 _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' . 52127 1 'peak picking' . 52127 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52127 _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 'processing of raw NMR data' . 52127 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52127 _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 52127 _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_2 . . . . . . . . . . . . . . . . . 52127 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52127 1 3 '3D 1H-15N NOESY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52127 1 4 '3D 1H-15N NOESY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52127 1 5 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52127 1 6 '3D 1H-15N TOCSY' no no no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52127 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 52127 _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 . . . . . 52127 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.10132912 . . . . . 52127 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 52127 _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 ; The NZ atom of LYS 48 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 6 lost two hydrogens and got transformed into an amide group (NH). ; _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' . . . 52127 1 3 '3D 1H-15N NOESY' . . . 52127 1 5 '3D 1H-15N TOCSY' . . . 52127 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 . . 52127 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 8.878 . . 1 . . . A . 2 GLN H . 52127 1 2 . 1 . 1 2 2 GLN N N 15 122.997 . . 1 . . . A . 2 GLN N . 52127 1 3 . 1 . 1 3 3 ILE H H 1 8.213 . . 1 . . . A . 3 ILE H . 52127 1 4 . 1 . 1 3 3 ILE N N 15 115.12 . . 1 . . . A . 3 ILE N . 52127 1 5 . 1 . 1 4 4 PHE H H 1 8.496 . . 1 . . . A . 4 PHE H . 52127 1 6 . 1 . 1 4 4 PHE N N 15 118.681 . . 1 . . . A . 4 PHE N . 52127 1 7 . 1 . 1 5 5 VAL H H 1 9.218 . . 1 . . . A . 5 VAL H . 52127 1 8 . 1 . 1 5 5 VAL N N 15 121.569 . . 1 . . . A . 5 VAL N . 52127 1 9 . 1 . 1 6 6 LYS H H 1 8.915 . . 1 . . . A . 6 LYS H . 52127 1 10 . 1 . 1 6 6 LYS N N 15 128.042 . . 1 . . . A . 6 LYS N . 52127 1 11 . 1 . 1 7 7 THR H H 1 8.656 . . 1 . . . A . 7 THR H . 52127 1 12 . 1 . 1 7 7 THR N N 15 114.873 . . 1 . . . A . 7 THR N . 52127 1 13 . 1 . 1 8 8 LEU H H 1 9.086 . . 1 . . . A . 8 LEU H . 52127 1 14 . 1 . 1 8 8 LEU N N 15 121.126 . . 1 . . . A . 8 LEU N . 52127 1 15 . 1 . 1 9 9 THR H H 1 7.525 . . 1 . . . A . 9 THR H . 52127 1 16 . 1 . 1 9 9 THR N N 15 105.774 . . 1 . . . A . 9 THR N . 52127 1 17 . 1 . 1 10 10 GLY H H 1 7.666 . . 1 . . . A . 10 GLY H . 52127 1 18 . 1 . 1 10 10 GLY N N 15 109.159 . . 1 . . . A . 10 GLY N . 52127 1 19 . 1 . 1 11 11 LYS H H 1 7.224 . . 1 . . . A . 11 LYS H . 52127 1 20 . 1 . 1 11 11 LYS N N 15 122.067 . . 1 . . . A . 11 LYS N . 52127 1 21 . 1 . 1 12 12 THR H H 1 8.576 . . 1 . . . A . 12 THR H . 52127 1 22 . 1 . 1 12 12 THR N N 15 120.86 . . 1 . . . A . 12 THR N . 52127 1 23 . 1 . 1 13 13 ILE H H 1 9.503 . . 1 . . . A . 13 ILE H . 52127 1 24 . 1 . 1 13 13 ILE N N 15 128.101 . . 1 . . . A . 13 ILE N . 52127 1 25 . 1 . 1 14 14 THR H H 1 8.659 . . 1 . . . A . 14 THR H . 52127 1 26 . 1 . 1 14 14 THR N N 15 121.87 . . 1 . . . A . 14 THR N . 52127 1 27 . 1 . 1 15 15 LEU H H 1 8.621 . . 1 . . . A . 15 LEU H . 52127 1 28 . 1 . 1 15 15 LEU N N 15 125.21 . . 1 . . . A . 15 LEU N . 52127 1 29 . 1 . 1 16 16 GLU H H 1 8.03 . . 1 . . . A . 16 GLU H . 52127 1 30 . 1 . 1 16 16 GLU N N 15 122.38 . . 1 . . . A . 16 GLU N . 52127 1 31 . 1 . 1 17 17 VAL H H 1 8.859 . . 1 . . . A . 17 VAL H . 52127 1 32 . 1 . 1 17 17 VAL N N 15 117.602 . . 1 . . . A . 17 VAL N . 52127 1 33 . 1 . 1 18 18 GLU H H 1 8.568 . . 1 . . . A . 18 GLU H . 52127 1 34 . 1 . 1 18 18 GLU N N 15 119.328 . . 1 . . . A . 18 GLU N . 52127 1 35 . 1 . 1 20 20 SER H H 1 6.941 . . 1 . . . A . 20 SER H . 52127 1 36 . 1 . 1 20 20 SER N N 15 103.456 . . 1 . . . A . 20 SER N . 52127 1 37 . 1 . 1 21 21 ASP H H 1 7.962 . . 1 . . . A . 21 ASP H . 52127 1 38 . 1 . 1 21 21 ASP N N 15 123.993 . . 1 . . . A . 21 ASP N . 52127 1 39 . 1 . 1 22 22 THR H H 1 7.794 . . 1 . . . A . 22 THR H . 52127 1 40 . 1 . 1 22 22 THR N N 15 109.102 . . 1 . . . A . 22 THR N . 52127 1 41 . 1 . 1 23 23 ILE H H 1 8.415 . . 1 . . . A . 23 ILE H . 52127 1 42 . 1 . 1 23 23 ILE N N 15 121.382 . . 1 . . . A . 23 ILE N . 52127 1 43 . 1 . 1 25 25 ASN H H 1 7.848 . . 1 . . . A . 25 ASN H . 52127 1 44 . 1 . 1 25 25 ASN N N 15 121.529 . . 1 . . . A . 25 ASN N . 52127 1 45 . 1 . 1 26 26 VAL H H 1 8.03 . . 1 . . . A . 26 VAL H . 52127 1 46 . 1 . 1 26 26 VAL N N 15 122.38 . . 1 . . . A . 26 VAL N . 52127 1 47 . 1 . 1 27 27 LYS H H 1 8.467 . . 1 . . . A . 27 LYS H . 52127 1 48 . 1 . 1 27 27 LYS N N 15 118.954 . . 1 . . . A . 27 LYS N . 52127 1 49 . 1 . 1 28 28 ALA H H 1 7.871 . . 1 . . . A . 28 ALA H . 52127 1 50 . 1 . 1 28 28 ALA N N 15 123.464 . . 1 . . . A . 28 ALA N . 52127 1 51 . 1 . 1 29 29 LYS H H 1 7.762 . . 1 . . . A . 29 LYS H . 52127 1 52 . 1 . 1 29 29 LYS N N 15 120.305 . . 1 . . . A . 29 LYS N . 52127 1 53 . 1 . 1 30 30 ILE H H 1 8.189 . . 1 . . . A . 30 ILE H . 52127 1 54 . 1 . 1 30 30 ILE N N 15 121.47 . . 1 . . . A . 30 ILE N . 52127 1 55 . 1 . 1 31 31 GLN H H 1 8.477 . . 1 . . . A . 31 GLN H . 52127 1 56 . 1 . 1 31 31 GLN N N 15 123.667 . . 1 . . . A . 31 GLN N . 52127 1 57 . 1 . 1 32 32 ASP H H 1 7.944 . . 1 . . . A . 32 ASP H . 52127 1 58 . 1 . 1 32 32 ASP N N 15 119.837 . . 1 . . . A . 32 ASP N . 52127 1 59 . 1 . 1 33 33 LYS H H 1 7.339 . . 1 . . . A . 33 LYS H . 52127 1 60 . 1 . 1 33 33 LYS N N 15 115.55 . . 1 . . . A . 33 LYS N . 52127 1 61 . 1 . 1 34 34 GLU H H 1 8.634 . . 1 . . . A . 34 GLU H . 52127 1 62 . 1 . 1 34 34 GLU N N 15 114.258 . . 1 . . . A . 34 GLU N . 52127 1 63 . 1 . 1 35 35 GLY H H 1 8.41 . . 1 . . . A . 35 GLY H . 52127 1 64 . 1 . 1 35 35 GLY N N 15 108.983 . . 1 . . . A . 35 GLY N . 52127 1 65 . 1 . 1 36 36 ILE H H 1 6.054 . . 1 . . . A . 36 ILE H . 52127 1 66 . 1 . 1 36 36 ILE N N 15 120.447 . . 1 . . . A . 36 ILE N . 52127 1 67 . 1 . 1 39 39 ASP H H 1 8.457 . . 1 . . . A . 39 ASP H . 52127 1 68 . 1 . 1 39 39 ASP N N 15 113.711 . . 1 . . . A . 39 ASP N . 52127 1 69 . 1 . 1 40 40 GLN H H 1 7.705 . . 1 . . . A . 40 GLN H . 52127 1 70 . 1 . 1 40 40 GLN N N 15 116.947 . . 1 . . . A . 40 GLN N . 52127 1 71 . 1 . 1 41 41 GLN H H 1 7.381 . . 1 . . . A . 41 GLN H . 52127 1 72 . 1 . 1 41 41 GLN N N 15 117.918 . . 1 . . . A . 41 GLN N . 52127 1 73 . 1 . 1 42 42 ARG H H 1 8.424 . . 1 . . . A . 42 ARG H . 52127 1 74 . 1 . 1 42 42 ARG N N 15 122.927 . . 1 . . . A . 42 ARG N . 52127 1 75 . 1 . 1 43 43 LEU H H 1 8.734 . . 1 . . . A . 43 LEU H . 52127 1 76 . 1 . 1 43 43 LEU N N 15 124.342 . . 1 . . . A . 43 LEU N . 52127 1 77 . 1 . 1 44 44 ILE H H 1 9.047 . . 1 . . . A . 44 ILE H . 52127 1 78 . 1 . 1 44 44 ILE N N 15 122.499 . . 1 . . . A . 44 ILE N . 52127 1 79 . 1 . 1 45 45 PHE H H 1 8.804 . . 1 . . . A . 45 PHE H . 52127 1 80 . 1 . 1 45 45 PHE N N 15 125.352 . . 1 . . . A . 45 PHE N . 52127 1 81 . 1 . 1 46 46 ALA H H 1 8.849 . . 1 . . . A . 46 ALA H . 52127 1 82 . 1 . 1 46 46 ALA N N 15 132.551 . . 1 . . . A . 46 ALA N . 52127 1 83 . 1 . 1 47 47 GLY H H 1 8.039 . . 1 . . . A . 47 GLY H . 52127 1 84 . 1 . 1 47 47 GLY N N 15 102.321 . . 1 . . . A . 47 GLY N . 52127 1 85 . 1 . 1 48 48 LYS H H 1 7.909 . . 1 . . . A . 48 LYS H . 52127 1 86 . 1 . 1 48 48 LYS HZ H 1 7.98 . . 1 . . . A . 48 LYS HZ . 52127 1 87 . 1 . 1 48 48 LYS N N 15 122.214 . . 1 . . . A . 48 LYS N . 52127 1 88 . 1 . 1 48 48 LYS NZ N 15 120.832 . . 1 . . . A . 48 LYS NZ . 52127 1 89 . 1 . 1 49 49 GLN H H 1 8.585 . . 1 . . . A . 49 GLN H . 52127 1 90 . 1 . 1 49 49 GLN N N 15 123.716 . . 1 . . . A . 49 GLN N . 52127 1 91 . 1 . 1 50 50 LEU H H 1 8.51 . . 1 . . . A . 50 LEU H . 52127 1 92 . 1 . 1 50 50 LEU N N 15 125.942 . . 1 . . . A . 50 LEU N . 52127 1 93 . 1 . 1 51 51 GLU H H 1 8.293 . . 1 . . . A . 51 GLU H . 52127 1 94 . 1 . 1 51 51 GLU N N 15 122.849 . . 1 . . . A . 51 GLU N . 52127 1 95 . 1 . 1 52 52 ASP H H 1 8.099 . . 1 . . . A . 52 ASP H . 52127 1 96 . 1 . 1 52 52 ASP N N 15 120.582 . . 1 . . . A . 52 ASP N . 52127 1 97 . 1 . 1 54 54 ARG H H 1 7.362 . . 1 . . . A . 54 ARG H . 52127 1 98 . 1 . 1 54 54 ARG N N 15 119.367 . . 1 . . . A . 54 ARG N . 52127 1 99 . 1 . 1 55 55 THR H H 1 8.723 . . 1 . . . A . 55 THR H . 52127 1 100 . 1 . 1 55 55 THR N N 15 108.848 . . 1 . . . A . 55 THR N . 52127 1 101 . 1 . 1 56 56 LEU H H 1 8.057 . . 1 . . . A . 56 LEU H . 52127 1 102 . 1 . 1 56 56 LEU N N 15 118.048 . . 1 . . . A . 56 LEU N . 52127 1 103 . 1 . 1 57 57 SER H H 1 8.392 . . 1 . . . A . 57 SER H . 52127 1 104 . 1 . 1 57 57 SER N N 15 113.439 . . 1 . . . A . 57 SER N . 52127 1 105 . 1 . 1 58 58 ASP H H 1 7.85 . . 1 . . . A . 58 ASP H . 52127 1 106 . 1 . 1 58 58 ASP N N 15 124.734 . . 1 . . . A . 58 ASP N . 52127 1 107 . 1 . 1 59 59 TYR H H 1 7.121 . . 1 . . . A . 59 TYR H . 52127 1 108 . 1 . 1 59 59 TYR N N 15 115.622 . . 1 . . . A . 59 TYR N . 52127 1 109 . 1 . 1 60 60 ASN H H 1 8.052 . . 1 . . . A . 60 ASN H . 52127 1 110 . 1 . 1 60 60 ASN N N 15 115.822 . . 1 . . . A . 60 ASN N . 52127 1 111 . 1 . 1 61 61 ILE H H 1 7.17 . . 1 . . . A . 61 ILE H . 52127 1 112 . 1 . 1 61 61 ILE N N 15 119.058 . . 1 . . . A . 61 ILE N . 52127 1 113 . 1 . 1 62 62 GLN H H 1 7.545 . . 1 . . . A . 62 GLN H . 52127 1 114 . 1 . 1 62 62 GLN N N 15 124.991 . . 1 . . . A . 62 GLN N . 52127 1 115 . 1 . 1 63 63 LYS H H 1 8.41 . . 1 . . . A . 63 LYS H . 52127 1 116 . 1 . 1 63 63 LYS N N 15 120.645 . . 1 . . . A . 63 LYS N . 52127 1 117 . 1 . 1 64 64 GLU H H 1 9.233 . . 1 . . . A . 64 GLU H . 52127 1 118 . 1 . 1 64 64 GLU N N 15 114.746 . . 1 . . . A . 64 GLU N . 52127 1 119 . 1 . 1 65 65 SER H H 1 7.585 . . 1 . . . A . 65 SER H . 52127 1 120 . 1 . 1 65 65 SER N N 15 115.02 . . 1 . . . A . 65 SER N . 52127 1 121 . 1 . 1 66 66 THR H H 1 8.622 . . 1 . . . A . 66 THR H . 52127 1 122 . 1 . 1 66 66 THR N N 15 117.509 . . 1 . . . A . 66 THR N . 52127 1 123 . 1 . 1 67 67 LEU H H 1 9.304 . . 1 . . . A . 67 LEU H . 52127 1 124 . 1 . 1 67 67 LEU N N 15 128.011 . . 1 . . . A . 67 LEU N . 52127 1 125 . 1 . 1 68 68 HIS H H 1 9.118 . . 1 . . . A . 68 HIS H . 52127 1 126 . 1 . 1 68 68 HIS N N 15 119.352 . . 1 . . . A . 68 HIS N . 52127 1 127 . 1 . 1 69 69 LEU H H 1 8.201 . . 1 . . . A . 69 LEU H . 52127 1 128 . 1 . 1 69 69 LEU N N 15 123.681 . . 1 . . . A . 69 LEU N . 52127 1 129 . 1 . 1 70 70 VAL H H 1 9.022 . . 1 . . . A . 70 VAL H . 52127 1 130 . 1 . 1 70 70 VAL N N 15 126.202 . . 1 . . . A . 70 VAL N . 52127 1 131 . 1 . 1 71 71 LEU H H 1 7.988 . . 1 . . . A . 71 LEU H . 52127 1 132 . 1 . 1 71 71 LEU N N 15 123.143 . . 1 . . . A . 71 LEU N . 52127 1 133 . 1 . 1 72 72 ARG H H 1 8.567 . . 1 . . . A . 72 ARG H . 52127 1 134 . 1 . 1 72 72 ARG N N 15 123.46 . . 1 . . . A . 72 ARG N . 52127 1 135 . 1 . 1 73 73 LEU H H 1 8.356 . . 1 . . . A . 73 LEU H . 52127 1 136 . 1 . 1 73 73 LEU N N 15 124.998 . . 1 . . . A . 73 LEU N . 52127 1 137 . 1 . 1 74 74 ARG H H 1 8.401 . . 1 . . . A . 74 ARG H . 52127 1 138 . 1 . 1 74 74 ARG N N 15 121.982 . . 1 . . . A . 74 ARG N . 52127 1 139 . 1 . 1 75 75 GLY H H 1 8.482 . . 1 . . . A . 75 GLY H . 52127 1 140 . 1 . 1 75 75 GLY N N 15 110.794 . . 1 . . . A . 75 GLY N . 52127 1 141 . 1 . 1 76 76 GLY H H 1 8.153 . . 1 . . . A . 76 GLY H . 52127 1 142 . 1 . 1 76 76 GLY N N 15 109.343 . . 1 . . . A . 76 GLY N . 52127 1 143 . 1 . 1 77 77 ASP H H 1 7.891 . . 1 . . . A . 77 ASP H . 52127 1 144 . 1 . 1 77 77 ASP N N 15 125.711 . . 1 . . . A . 77 ASP N . 52127 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 52127 _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' . . . 52127 2 4 '3D 1H-15N NOESY' . . . 52127 2 6 '3D 1H-15N TOCSY' . . . 52127 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 . . 52127 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 8.879 . . 1 . . . B . 2 GLN H . 52127 2 2 . 2 . 2 2 2 GLN N N 15 123.005 . . 1 . . . B . 2 GLN N . 52127 2 3 . 2 . 2 3 3 ILE H H 1 8.216 . . 1 . . . B . 3 ILE H . 52127 2 4 . 2 . 2 3 3 ILE N N 15 115.132 . . 1 . . . B . 3 ILE N . 52127 2 5 . 2 . 2 4 4 PHE H H 1 8.507 . . 1 . . . B . 4 PHE H . 52127 2 6 . 2 . 2 4 4 PHE N N 15 118.621 . . 1 . . . B . 4 PHE N . 52127 2 7 . 2 . 2 5 5 VAL H H 1 9.213 . . 1 . . . B . 5 VAL H . 52127 2 8 . 2 . 2 5 5 VAL N N 15 121.492 . . 1 . . . B . 5 VAL N . 52127 2 9 . 2 . 2 6 6 LYS H H 1 8.907 . . 1 . . . B . 6 LYS H . 52127 2 10 . 2 . 2 6 6 LYS N N 15 128.05 . . 1 . . . B . 6 LYS N . 52127 2 11 . 2 . 2 7 7 THR H H 1 8.666 . . 1 . . . B . 7 THR H . 52127 2 12 . 2 . 2 7 7 THR N N 15 115.004 . . 1 . . . B . 7 THR N . 52127 2 13 . 2 . 2 8 8 LEU H H 1 9.037 . . 1 . . . B . 8 LEU H . 52127 2 14 . 2 . 2 8 8 LEU N N 15 121.069 . . 1 . . . B . 8 LEU N . 52127 2 15 . 2 . 2 9 9 THR H H 1 7.52 . . 1 . . . B . 9 THR H . 52127 2 16 . 2 . 2 9 9 THR N N 15 105.717 . . 1 . . . B . 9 THR N . 52127 2 17 . 2 . 2 10 10 GLY H H 1 7.667 . . 1 . . . B . 10 GLY H . 52127 2 18 . 2 . 2 10 10 GLY N N 15 109.14 . . 1 . . . B . 10 GLY N . 52127 2 19 . 2 . 2 11 11 LYS H H 1 7.209 . . 1 . . . B . 11 LYS H . 52127 2 20 . 2 . 2 11 11 LYS N N 15 122.002 . . 1 . . . B . 11 LYS N . 52127 2 21 . 2 . 2 12 12 THR H H 1 8.573 . . 1 . . . B . 12 THR H . 52127 2 22 . 2 . 2 12 12 THR N N 15 120.769 . . 1 . . . B . 12 THR N . 52127 2 23 . 2 . 2 13 13 ILE H H 1 9.484 . . 1 . . . B . 13 ILE H . 52127 2 24 . 2 . 2 13 13 ILE N N 15 127.891 . . 1 . . . B . 13 ILE N . 52127 2 25 . 2 . 2 14 14 THR H H 1 8.654 . . 1 . . . B . 14 THR H . 52127 2 26 . 2 . 2 14 14 THR N N 15 121.695 . . 1 . . . B . 14 THR N . 52127 2 27 . 2 . 2 15 15 LEU H H 1 8.627 . . 1 . . . B . 15 LEU H . 52127 2 28 . 2 . 2 15 15 LEU N N 15 125.182 . . 1 . . . B . 15 LEU N . 52127 2 29 . 2 . 2 16 16 GLU H H 1 8.029 . . 1 . . . B . 16 GLU H . 52127 2 30 . 2 . 2 16 16 GLU N N 15 122.401 . . 1 . . . B . 16 GLU N . 52127 2 31 . 2 . 2 17 17 VAL H H 1 8.857 . . 1 . . . B . 17 VAL H . 52127 2 32 . 2 . 2 17 17 VAL N N 15 117.582 . . 1 . . . B . 17 VAL N . 52127 2 33 . 2 . 2 18 18 GLU H H 1 8.56 . . 1 . . . B . 18 GLU H . 52127 2 34 . 2 . 2 18 18 GLU N N 15 119.309 . . 1 . . . B . 18 GLU N . 52127 2 35 . 2 . 2 20 20 SER H H 1 6.937 . . 1 . . . B . 20 SER H . 52127 2 36 . 2 . 2 20 20 SER N N 15 103.449 . . 1 . . . B . 20 SER N . 52127 2 37 . 2 . 2 21 21 ASP H H 1 7.962 . . 1 . . . B . 21 ASP H . 52127 2 38 . 2 . 2 21 21 ASP N N 15 124.006 . . 1 . . . B . 21 ASP N . 52127 2 39 . 2 . 2 22 22 THR H H 1 7.802 . . 1 . . . B . 22 THR H . 52127 2 40 . 2 . 2 22 22 THR N N 15 109.121 . . 1 . . . B . 22 THR N . 52127 2 41 . 2 . 2 23 23 ILE H H 1 8.417 . . 1 . . . B . 23 ILE H . 52127 2 42 . 2 . 2 23 23 ILE N N 15 121.248 . . 1 . . . B . 23 ILE N . 52127 2 43 . 2 . 2 25 25 ASN H H 1 7.849 . . 1 . . . B . 25 ASN H . 52127 2 44 . 2 . 2 25 25 ASN N N 15 121.494 . . 1 . . . B . 25 ASN N . 52127 2 45 . 2 . 2 26 26 VAL H H 1 8.029 . . 1 . . . B . 26 VAL H . 52127 2 46 . 2 . 2 26 26 VAL N N 15 122.401 . . 1 . . . B . 26 VAL N . 52127 2 47 . 2 . 2 27 27 LYS H H 1 8.473 . . 1 . . . B . 27 LYS H . 52127 2 48 . 2 . 2 27 27 LYS N N 15 118.967 . . 1 . . . B . 27 LYS N . 52127 2 49 . 2 . 2 28 28 ALA H H 1 7.873 . . 1 . . . B . 28 ALA H . 52127 2 50 . 2 . 2 28 28 ALA N N 15 123.465 . . 1 . . . B . 28 ALA N . 52127 2 51 . 2 . 2 29 29 LYS H H 1 7.763 . . 1 . . . B . 29 LYS H . 52127 2 52 . 2 . 2 29 29 LYS N N 15 120.296 . . 1 . . . B . 29 LYS N . 52127 2 53 . 2 . 2 30 30 ILE H H 1 8.185 . . 1 . . . B . 30 ILE H . 52127 2 54 . 2 . 2 30 30 ILE N N 15 121.431 . . 1 . . . B . 30 ILE N . 52127 2 55 . 2 . 2 31 31 GLN H H 1 8.466 . . 1 . . . B . 31 GLN H . 52127 2 56 . 2 . 2 31 31 GLN N N 15 123.627 . . 1 . . . B . 31 GLN N . 52127 2 57 . 2 . 2 32 32 ASP H H 1 7.945 . . 1 . . . B . 32 ASP H . 52127 2 58 . 2 . 2 32 32 ASP N N 15 119.839 . . 1 . . . B . 32 ASP N . 52127 2 59 . 2 . 2 33 33 LYS H H 1 7.341 . . 1 . . . B . 33 LYS H . 52127 2 60 . 2 . 2 33 33 LYS N N 15 115.581 . . 1 . . . B . 33 LYS N . 52127 2 61 . 2 . 2 34 34 GLU H H 1 8.628 . . 1 . . . B . 34 GLU H . 52127 2 62 . 2 . 2 34 34 GLU N N 15 114.329 . . 1 . . . B . 34 GLU N . 52127 2 63 . 2 . 2 35 35 GLY H H 1 8.404 . . 1 . . . B . 35 GLY H . 52127 2 64 . 2 . 2 35 35 GLY N N 15 108.926 . . 1 . . . B . 35 GLY N . 52127 2 65 . 2 . 2 36 36 ILE H H 1 6.059 . . 1 . . . B . 36 ILE H . 52127 2 66 . 2 . 2 36 36 ILE N N 15 120.353 . . 1 . . . B . 36 ILE N . 52127 2 67 . 2 . 2 39 39 ASP H H 1 8.456 . . 1 . . . B . 39 ASP H . 52127 2 68 . 2 . 2 39 39 ASP N N 15 113.724 . . 1 . . . B . 39 ASP N . 52127 2 69 . 2 . 2 40 40 GLN H H 1 7.722 . . 1 . . . B . 40 GLN H . 52127 2 70 . 2 . 2 40 40 GLN N N 15 117.018 . . 1 . . . B . 40 GLN N . 52127 2 71 . 2 . 2 41 41 GLN H H 1 7.395 . . 1 . . . B . 41 GLN H . 52127 2 72 . 2 . 2 41 41 GLN N N 15 117.986 . . 1 . . . B . 41 GLN N . 52127 2 73 . 2 . 2 42 42 ARG H H 1 8.411 . . 1 . . . B . 42 ARG H . 52127 2 74 . 2 . 2 42 42 ARG N N 15 122.977 . . 1 . . . B . 42 ARG N . 52127 2 75 . 2 . 2 43 43 LEU H H 1 8.759 . . 1 . . . B . 43 LEU H . 52127 2 76 . 2 . 2 43 43 LEU N N 15 124.406 . . 1 . . . B . 43 LEU N . 52127 2 77 . 2 . 2 44 44 ILE H H 1 9.044 . . 1 . . . B . 44 ILE H . 52127 2 78 . 2 . 2 44 44 ILE N N 15 122.333 . . 1 . . . B . 44 ILE N . 52127 2 79 . 2 . 2 45 45 PHE H H 1 8.773 . . 1 . . . B . 45 PHE H . 52127 2 80 . 2 . 2 45 45 PHE N N 15 124.931 . . 1 . . . B . 45 PHE N . 52127 2 81 . 2 . 2 46 46 ALA H H 1 8.949 . . 1 . . . B . 46 ALA H . 52127 2 82 . 2 . 2 46 46 ALA N N 15 133.487 . . 1 . . . B . 46 ALA N . 52127 2 83 . 2 . 2 47 47 GLY H H 1 8.079 . . 1 . . . B . 47 GLY H . 52127 2 84 . 2 . 2 47 47 GLY N N 15 102.336 . . 1 . . . B . 47 GLY N . 52127 2 85 . 2 . 2 48 48 ARG H H 1 7.87 . . 1 . . . B . 48 ARG H . 52127 2 86 . 2 . 2 48 48 ARG N N 15 121.292 . . 1 . . . B . 48 ARG N . 52127 2 87 . 2 . 2 49 49 GLN H H 1 8.674 . . 1 . . . B . 49 GLN H . 52127 2 88 . 2 . 2 49 49 GLN N N 15 123.613 . . 1 . . . B . 49 GLN N . 52127 2 89 . 2 . 2 50 50 LEU H H 1 8.499 . . 1 . . . B . 50 LEU H . 52127 2 90 . 2 . 2 50 50 LEU N N 15 125.795 . . 1 . . . B . 50 LEU N . 52127 2 91 . 2 . 2 51 51 GLU H H 1 8.295 . . 1 . . . B . 51 GLU H . 52127 2 92 . 2 . 2 51 51 GLU N N 15 123.019 . . 1 . . . B . 51 GLU N . 52127 2 93 . 2 . 2 52 52 ASP H H 1 8.103 . . 1 . . . B . 52 ASP H . 52127 2 94 . 2 . 2 52 52 ASP N N 15 120.447 . . 1 . . . B . 52 ASP N . 52127 2 95 . 2 . 2 54 54 ARG H H 1 7.361 . . 1 . . . B . 54 ARG H . 52127 2 96 . 2 . 2 54 54 ARG N N 15 119.41 . . 1 . . . B . 54 ARG N . 52127 2 97 . 2 . 2 55 55 THR H H 1 8.749 . . 1 . . . B . 55 THR H . 52127 2 98 . 2 . 2 55 55 THR N N 15 108.901 . . 1 . . . B . 55 THR N . 52127 2 99 . 2 . 2 56 56 LEU H H 1 8.06 . . 1 . . . B . 56 LEU H . 52127 2 100 . 2 . 2 56 56 LEU N N 15 118.044 . . 1 . . . B . 56 LEU N . 52127 2 101 . 2 . 2 57 57 SER H H 1 8.4 . . 1 . . . B . 57 SER H . 52127 2 102 . 2 . 2 57 57 SER N N 15 113.59 . . 1 . . . B . 57 SER N . 52127 2 103 . 2 . 2 58 58 ASP H H 1 7.847 . . 1 . . . B . 58 ASP H . 52127 2 104 . 2 . 2 58 58 ASP N N 15 124.61 . . 1 . . . B . 58 ASP N . 52127 2 105 . 2 . 2 59 59 TYR H H 1 7.166 . . 1 . . . B . 59 TYR H . 52127 2 106 . 2 . 2 59 59 TYR N N 15 115.826 . . 1 . . . B . 59 TYR N . 52127 2 107 . 2 . 2 60 60 ASN H H 1 8.062 . . 1 . . . B . 60 ASN H . 52127 2 108 . 2 . 2 60 60 ASN N N 15 115.97 . . 1 . . . B . 60 ASN N . 52127 2 109 . 2 . 2 61 61 ILE H H 1 7.149 . . 1 . . . B . 61 ILE H . 52127 2 110 . 2 . 2 61 61 ILE N N 15 119.008 . . 1 . . . B . 61 ILE N . 52127 2 111 . 2 . 2 62 62 GLN H H 1 7.535 . . 1 . . . B . 62 GLN H . 52127 2 112 . 2 . 2 62 62 GLN N N 15 125 . . 1 . . . B . 62 GLN N . 52127 2 113 . 2 . 2 63 63 LYS H H 1 8.415 . . 1 . . . B . 63 LYS H . 52127 2 114 . 2 . 2 63 63 LYS N N 15 120.694 . . 1 . . . B . 63 LYS N . 52127 2 115 . 2 . 2 64 64 GLU H H 1 9.235 . . 1 . . . B . 64 GLU H . 52127 2 116 . 2 . 2 64 64 GLU N N 15 114.761 . . 1 . . . B . 64 GLU N . 52127 2 117 . 2 . 2 65 65 SER H H 1 7.583 . . 1 . . . B . 65 SER H . 52127 2 118 . 2 . 2 65 65 SER N N 15 115.039 . . 1 . . . B . 65 SER N . 52127 2 119 . 2 . 2 66 66 THR H H 1 8.627 . . 1 . . . B . 66 THR H . 52127 2 120 . 2 . 2 66 66 THR N N 15 117.507 . . 1 . . . B . 66 THR N . 52127 2 121 . 2 . 2 67 67 LEU H H 1 9.31 . . 1 . . . B . 67 LEU H . 52127 2 122 . 2 . 2 67 67 LEU N N 15 127.999 . . 1 . . . B . 67 LEU N . 52127 2 123 . 2 . 2 68 68 HIS H H 1 9.109 . . 1 . . . B . 68 HIS H . 52127 2 124 . 2 . 2 68 68 HIS N N 15 119.379 . . 1 . . . B . 68 HIS N . 52127 2 125 . 2 . 2 69 69 LEU H H 1 8.205 . . 1 . . . B . 69 LEU H . 52127 2 126 . 2 . 2 69 69 LEU N N 15 123.788 . . 1 . . . B . 69 LEU N . 52127 2 127 . 2 . 2 70 70 VAL H H 1 9.033 . . 1 . . . B . 70 VAL H . 52127 2 128 . 2 . 2 70 70 VAL N N 15 126.044 . . 1 . . . B . 70 VAL N . 52127 2 129 . 2 . 2 71 71 LEU H H 1 8.022 . . 1 . . . B . 71 LEU H . 52127 2 130 . 2 . 2 71 71 LEU N N 15 123.116 . . 1 . . . B . 71 LEU N . 52127 2 131 . 2 . 2 72 72 ARG H H 1 8.53 . . 1 . . . B . 72 ARG H . 52127 2 132 . 2 . 2 72 72 ARG N N 15 123.791 . . 1 . . . B . 72 ARG N . 52127 2 133 . 2 . 2 73 73 LEU H H 1 8.262 . . 1 . . . B . 73 LEU H . 52127 2 134 . 2 . 2 73 73 LEU N N 15 124.874 . . 1 . . . B . 73 LEU N . 52127 2 135 . 2 . 2 74 74 ARG H H 1 8.505 . . 1 . . . B . 74 ARG H . 52127 2 136 . 2 . 2 74 74 ARG N N 15 122.994 . . 1 . . . B . 74 ARG N . 52127 2 137 . 2 . 2 75 75 GLY H H 1 8.622 . . 1 . . . B . 75 GLY H . 52127 2 138 . 2 . 2 75 75 GLY N N 15 111.733 . . 1 . . . B . 75 GLY N . 52127 2 139 . 2 . 2 76 76 GLY H H 1 8.197 . . 1 . . . B . 76 GLY H . 52127 2 140 . 2 . 2 76 76 GLY N N 15 109.019 . . 1 . . . B . 76 GLY N . 52127 2 stop_ save_