data_30602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30602 _Entry.Title ; NMR Structure of Branched K11/K48-Linked Tri-Ubiquitin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-25 _Entry.Accession_date 2019-04-25 _Entry.Last_release_date 2019-04-30 _Entry.Original_release_date 2019-04-30 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30602 stop_ 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 A. Boughton A. J. . . 30602 2 D. Fushman D. . . . 30602 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'SIGNALING PROTEIN' . 30602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 30602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 140 30602 '1H chemical shifts' 140 30602 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 . . 2019-10-15 . original BMRB . 30602 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OQ2 . 30602 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30602 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Branched K11/K48-Linked Tri-Ubiquitin Exhibits a Unique Interdomain Interface and Enhanced Affinity for Proteasomal Subunit Rpn1 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 A. Boughton A. J. . . 30602 1 2 S. Krueger S. . . . 30602 1 3 D. Fushman D. . . . 30602 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30602 _Assembly.ID 1 _Assembly.Name 'Branched K11/K48-Linked Tri-Ubiquitin' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A B yes . . . . . . 30602 1 2 entity_2 2 $entity_2 B D yes . . . . . . 30602 1 3 entity_3 3 $entity_3 C E no . . . . . . 30602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30602 _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 B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MQIFVKTLTGRTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGRQLEDGRTLSDYN IQRESTLHLVLRLRGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'K11R, K48R, K63R' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8660.873 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30602 1 2 . GLN . 30602 1 3 . ILE . 30602 1 4 . PHE . 30602 1 5 . VAL . 30602 1 6 . LYS . 30602 1 7 . THR . 30602 1 8 . LEU . 30602 1 9 . THR . 30602 1 10 . GLY . 30602 1 11 . ARG . 30602 1 12 . THR . 30602 1 13 . ILE . 30602 1 14 . THR . 30602 1 15 . LEU . 30602 1 16 . GLU . 30602 1 17 . VAL . 30602 1 18 . GLU . 30602 1 19 . PRO . 30602 1 20 . SER . 30602 1 21 . ASP . 30602 1 22 . THR . 30602 1 23 . ILE . 30602 1 24 . GLU . 30602 1 25 . ASN . 30602 1 26 . VAL . 30602 1 27 . LYS . 30602 1 28 . ALA . 30602 1 29 . LYS . 30602 1 30 . ILE . 30602 1 31 . GLN . 30602 1 32 . ASP . 30602 1 33 . LYS . 30602 1 34 . GLU . 30602 1 35 . GLY . 30602 1 36 . ILE . 30602 1 37 . PRO . 30602 1 38 . PRO . 30602 1 39 . ASP . 30602 1 40 . GLN . 30602 1 41 . GLN . 30602 1 42 . ARG . 30602 1 43 . LEU . 30602 1 44 . ILE . 30602 1 45 . PHE . 30602 1 46 . ALA . 30602 1 47 . GLY . 30602 1 48 . ARG . 30602 1 49 . GLN . 30602 1 50 . LEU . 30602 1 51 . GLU . 30602 1 52 . ASP . 30602 1 53 . GLY . 30602 1 54 . ARG . 30602 1 55 . THR . 30602 1 56 . LEU . 30602 1 57 . SER . 30602 1 58 . ASP . 30602 1 59 . TYR . 30602 1 60 . ASN . 30602 1 61 . ILE . 30602 1 62 . GLN . 30602 1 63 . ARG . 30602 1 64 . GLU . 30602 1 65 . SER . 30602 1 66 . THR . 30602 1 67 . LEU . 30602 1 68 . HIS . 30602 1 69 . LEU . 30602 1 70 . VAL . 30602 1 71 . LEU . 30602 1 72 . ARG . 30602 1 73 . LEU . 30602 1 74 . ARG . 30602 1 75 . GLY . 30602 1 76 . GLY . 30602 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 30602 1 . GLN 2 2 30602 1 . ILE 3 3 30602 1 . PHE 4 4 30602 1 . VAL 5 5 30602 1 . LYS 6 6 30602 1 . THR 7 7 30602 1 . LEU 8 8 30602 1 . THR 9 9 30602 1 . GLY 10 10 30602 1 . ARG 11 11 30602 1 . THR 12 12 30602 1 . ILE 13 13 30602 1 . THR 14 14 30602 1 . LEU 15 15 30602 1 . GLU 16 16 30602 1 . VAL 17 17 30602 1 . GLU 18 18 30602 1 . PRO 19 19 30602 1 . SER 20 20 30602 1 . ASP 21 21 30602 1 . THR 22 22 30602 1 . ILE 23 23 30602 1 . GLU 24 24 30602 1 . ASN 25 25 30602 1 . VAL 26 26 30602 1 . LYS 27 27 30602 1 . ALA 28 28 30602 1 . LYS 29 29 30602 1 . ILE 30 30 30602 1 . GLN 31 31 30602 1 . ASP 32 32 30602 1 . LYS 33 33 30602 1 . GLU 34 34 30602 1 . GLY 35 35 30602 1 . ILE 36 36 30602 1 . PRO 37 37 30602 1 . PRO 38 38 30602 1 . ASP 39 39 30602 1 . GLN 40 40 30602 1 . GLN 41 41 30602 1 . ARG 42 42 30602 1 . LEU 43 43 30602 1 . ILE 44 44 30602 1 . PHE 45 45 30602 1 . ALA 46 46 30602 1 . GLY 47 47 30602 1 . ARG 48 48 30602 1 . GLN 49 49 30602 1 . LEU 50 50 30602 1 . GLU 51 51 30602 1 . ASP 52 52 30602 1 . GLY 53 53 30602 1 . ARG 54 54 30602 1 . THR 55 55 30602 1 . LEU 56 56 30602 1 . SER 57 57 30602 1 . ASP 58 58 30602 1 . TYR 59 59 30602 1 . ASN 60 60 30602 1 . ILE 61 61 30602 1 . GLN 62 62 30602 1 . ARG 63 63 30602 1 . GLU 64 64 30602 1 . SER 65 65 30602 1 . THR 66 66 30602 1 . LEU 67 67 30602 1 . HIS 68 68 30602 1 . LEU 69 69 30602 1 . VAL 70 70 30602 1 . LEU 71 71 30602 1 . ARG 72 72 30602 1 . LEU 73 73 30602 1 . ARG 74 74 30602 1 . GLY 75 75 30602 1 . GLY 76 76 30602 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30602 _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 D _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 . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation K48R _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8604.845 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30602 2 2 . GLN . 30602 2 3 . ILE . 30602 2 4 . PHE . 30602 2 5 . VAL . 30602 2 6 . LYS . 30602 2 7 . THR . 30602 2 8 . LEU . 30602 2 9 . THR . 30602 2 10 . GLY . 30602 2 11 . LYS . 30602 2 12 . THR . 30602 2 13 . ILE . 30602 2 14 . THR . 30602 2 15 . LEU . 30602 2 16 . GLU . 30602 2 17 . VAL . 30602 2 18 . GLU . 30602 2 19 . PRO . 30602 2 20 . SER . 30602 2 21 . ASP . 30602 2 22 . THR . 30602 2 23 . ILE . 30602 2 24 . GLU . 30602 2 25 . ASN . 30602 2 26 . VAL . 30602 2 27 . LYS . 30602 2 28 . ALA . 30602 2 29 . LYS . 30602 2 30 . ILE . 30602 2 31 . GLN . 30602 2 32 . ASP . 30602 2 33 . LYS . 30602 2 34 . GLU . 30602 2 35 . GLY . 30602 2 36 . ILE . 30602 2 37 . PRO . 30602 2 38 . PRO . 30602 2 39 . ASP . 30602 2 40 . GLN . 30602 2 41 . GLN . 30602 2 42 . ARG . 30602 2 43 . LEU . 30602 2 44 . ILE . 30602 2 45 . PHE . 30602 2 46 . ALA . 30602 2 47 . GLY . 30602 2 48 . ARG . 30602 2 49 . GLN . 30602 2 50 . LEU . 30602 2 51 . GLU . 30602 2 52 . ASP . 30602 2 53 . GLY . 30602 2 54 . ARG . 30602 2 55 . THR . 30602 2 56 . LEU . 30602 2 57 . SER . 30602 2 58 . ASP . 30602 2 59 . TYR . 30602 2 60 . ASN . 30602 2 61 . ILE . 30602 2 62 . GLN . 30602 2 63 . LYS . 30602 2 64 . GLU . 30602 2 65 . SER . 30602 2 66 . THR . 30602 2 67 . LEU . 30602 2 68 . HIS . 30602 2 69 . LEU . 30602 2 70 . VAL . 30602 2 71 . LEU . 30602 2 72 . ARG . 30602 2 73 . LEU . 30602 2 74 . ARG . 30602 2 75 . GLY . 30602 2 76 . GLY . 30602 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 30602 2 . GLN 2 2 30602 2 . ILE 3 3 30602 2 . PHE 4 4 30602 2 . VAL 5 5 30602 2 . LYS 6 6 30602 2 . THR 7 7 30602 2 . LEU 8 8 30602 2 . THR 9 9 30602 2 . GLY 10 10 30602 2 . LYS 11 11 30602 2 . THR 12 12 30602 2 . ILE 13 13 30602 2 . THR 14 14 30602 2 . LEU 15 15 30602 2 . GLU 16 16 30602 2 . VAL 17 17 30602 2 . GLU 18 18 30602 2 . PRO 19 19 30602 2 . SER 20 20 30602 2 . ASP 21 21 30602 2 . THR 22 22 30602 2 . ILE 23 23 30602 2 . GLU 24 24 30602 2 . ASN 25 25 30602 2 . VAL 26 26 30602 2 . LYS 27 27 30602 2 . ALA 28 28 30602 2 . LYS 29 29 30602 2 . ILE 30 30 30602 2 . GLN 31 31 30602 2 . ASP 32 32 30602 2 . LYS 33 33 30602 2 . GLU 34 34 30602 2 . GLY 35 35 30602 2 . ILE 36 36 30602 2 . PRO 37 37 30602 2 . PRO 38 38 30602 2 . ASP 39 39 30602 2 . GLN 40 40 30602 2 . GLN 41 41 30602 2 . ARG 42 42 30602 2 . LEU 43 43 30602 2 . ILE 44 44 30602 2 . PHE 45 45 30602 2 . ALA 46 46 30602 2 . GLY 47 47 30602 2 . ARG 48 48 30602 2 . GLN 49 49 30602 2 . LEU 50 50 30602 2 . GLU 51 51 30602 2 . ASP 52 52 30602 2 . GLY 53 53 30602 2 . ARG 54 54 30602 2 . THR 55 55 30602 2 . LEU 56 56 30602 2 . SER 57 57 30602 2 . ASP 58 58 30602 2 . TYR 59 59 30602 2 . ASN 60 60 30602 2 . ILE 61 61 30602 2 . GLN 62 62 30602 2 . LYS 63 63 30602 2 . GLU 64 64 30602 2 . SER 65 65 30602 2 . THR 66 66 30602 2 . LEU 67 67 30602 2 . HIS 68 68 30602 2 . LEU 69 69 30602 2 . VAL 70 70 30602 2 . LEU 71 71 30602 2 . ARG 72 72 30602 2 . LEU 73 73 30602 2 . ARG 74 74 30602 2 . GLY 75 75 30602 2 . GLY 76 76 30602 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 30602 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID E _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 . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation M77D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8691.918 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 30602 3 2 . GLN . 30602 3 3 . ILE . 30602 3 4 . PHE . 30602 3 5 . VAL . 30602 3 6 . LYS . 30602 3 7 . THR . 30602 3 8 . LEU . 30602 3 9 . THR . 30602 3 10 . GLY . 30602 3 11 . LYS . 30602 3 12 . THR . 30602 3 13 . ILE . 30602 3 14 . THR . 30602 3 15 . LEU . 30602 3 16 . GLU . 30602 3 17 . VAL . 30602 3 18 . GLU . 30602 3 19 . PRO . 30602 3 20 . SER . 30602 3 21 . ASP . 30602 3 22 . THR . 30602 3 23 . ILE . 30602 3 24 . GLU . 30602 3 25 . ASN . 30602 3 26 . VAL . 30602 3 27 . LYS . 30602 3 28 . ALA . 30602 3 29 . LYS . 30602 3 30 . ILE . 30602 3 31 . GLN . 30602 3 32 . ASP . 30602 3 33 . LYS . 30602 3 34 . GLU . 30602 3 35 . GLY . 30602 3 36 . ILE . 30602 3 37 . PRO . 30602 3 38 . PRO . 30602 3 39 . ASP . 30602 3 40 . GLN . 30602 3 41 . GLN . 30602 3 42 . ARG . 30602 3 43 . LEU . 30602 3 44 . ILE . 30602 3 45 . PHE . 30602 3 46 . ALA . 30602 3 47 . GLY . 30602 3 48 . LYS . 30602 3 49 . GLN . 30602 3 50 . LEU . 30602 3 51 . GLU . 30602 3 52 . ASP . 30602 3 53 . GLY . 30602 3 54 . ARG . 30602 3 55 . THR . 30602 3 56 . LEU . 30602 3 57 . SER . 30602 3 58 . ASP . 30602 3 59 . TYR . 30602 3 60 . ASN . 30602 3 61 . ILE . 30602 3 62 . GLN . 30602 3 63 . LYS . 30602 3 64 . GLU . 30602 3 65 . SER . 30602 3 66 . THR . 30602 3 67 . LEU . 30602 3 68 . HIS . 30602 3 69 . LEU . 30602 3 70 . VAL . 30602 3 71 . LEU . 30602 3 72 . ARG . 30602 3 73 . LEU . 30602 3 74 . ARG . 30602 3 75 . GLY . 30602 3 76 . GLY . 30602 3 77 . ASP . 30602 3 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 30602 3 . GLN 2 2 30602 3 . ILE 3 3 30602 3 . PHE 4 4 30602 3 . VAL 5 5 30602 3 . LYS 6 6 30602 3 . THR 7 7 30602 3 . LEU 8 8 30602 3 . THR 9 9 30602 3 . GLY 10 10 30602 3 . LYS 11 11 30602 3 . THR 12 12 30602 3 . ILE 13 13 30602 3 . THR 14 14 30602 3 . LEU 15 15 30602 3 . GLU 16 16 30602 3 . VAL 17 17 30602 3 . GLU 18 18 30602 3 . PRO 19 19 30602 3 . SER 20 20 30602 3 . ASP 21 21 30602 3 . THR 22 22 30602 3 . ILE 23 23 30602 3 . GLU 24 24 30602 3 . ASN 25 25 30602 3 . VAL 26 26 30602 3 . LYS 27 27 30602 3 . ALA 28 28 30602 3 . LYS 29 29 30602 3 . ILE 30 30 30602 3 . GLN 31 31 30602 3 . ASP 32 32 30602 3 . LYS 33 33 30602 3 . GLU 34 34 30602 3 . GLY 35 35 30602 3 . ILE 36 36 30602 3 . PRO 37 37 30602 3 . PRO 38 38 30602 3 . ASP 39 39 30602 3 . GLN 40 40 30602 3 . GLN 41 41 30602 3 . ARG 42 42 30602 3 . LEU 43 43 30602 3 . ILE 44 44 30602 3 . PHE 45 45 30602 3 . ALA 46 46 30602 3 . GLY 47 47 30602 3 . LYS 48 48 30602 3 . GLN 49 49 30602 3 . LEU 50 50 30602 3 . GLU 51 51 30602 3 . ASP 52 52 30602 3 . GLY 53 53 30602 3 . ARG 54 54 30602 3 . THR 55 55 30602 3 . LEU 56 56 30602 3 . SER 57 57 30602 3 . ASP 58 58 30602 3 . TYR 59 59 30602 3 . ASN 60 60 30602 3 . ILE 61 61 30602 3 . GLN 62 62 30602 3 . LYS 63 63 30602 3 . GLU 64 64 30602 3 . SER 65 65 30602 3 . THR 66 66 30602 3 . LEU 67 67 30602 3 . HIS 68 68 30602 3 . LEU 69 69 30602 3 . VAL 70 70 30602 3 . LEU 71 71 30602 3 . ARG 72 72 30602 3 . LEU 73 73 30602 3 . ARG 74 74 30602 3 . GLY 75 75 30602 3 . GLY 76 76 30602 3 . ASP 77 77 30602 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30602 _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 . 30602 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 30602 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . UBB . 30602 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30602 _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' . . 562 Escherichia coli . . . . . . . . . . 30602 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30602 1 3 3 $entity_3 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30602 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30602 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '120 uM [U-15N-distal11] Branched K11/K48-Linked Tri-Ubiquitin, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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-15N-distal11] . . 1 $entity_1 . . 120 . . uM . . . . 30602 1 2 entity_2 [U-15N-distal11] . . 2 $entity_2 . . 120 . . uM . . . . 30602 1 3 entity_3 [U-15N-distal11] . . 3 $entity_3 . . 120 . . uM . . . . 30602 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30602 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '100 uM [U-15N-distal48] Branched K11/K48-Linked Tri-Ubiquitin, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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-15N-distal48] . . 1 $entity_1 . . 100 . . uM . . . . 30602 2 2 entity_2 [U-15N-distal48] . . 2 $entity_2 . . 100 . . uM . . . . 30602 2 3 entity_3 [U-15N-distal48] . . 3 $entity_3 . . 100 . . uM . . . . 30602 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30602 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '60 uM [U-15N-distal11] Branched K11/K48-Linked Tri-Ubiquitin, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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-15N-distal11] . . 1 $entity_1 . . 60 . . uM . . . . 30602 3 2 entity_2 [U-15N-distal11] . . 2 $entity_2 . . 60 . . uM . . . . 30602 3 3 entity_3 [U-15N-distal11] . . 3 $entity_3 . . 60 . . uM . . . . 30602 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30602 _Sample.ID 4 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '110 uM [U-15N-distal48] Branched K11/K48-Linked Tri-Ubiquitin, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _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-15N-distal48] . . 1 $entity_1 . . 110 . . uM . . . . 30602 4 2 entity_2 [U-15N-distal48] . . 2 $entity_2 . . 110 . . uM . . . . 30602 4 3 entity_3 [U-15N-distal48] . . 3 $entity_3 . . 110 . . uM . . . . 30602 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 30602 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 30602 1 pH 6.8 . pH 30602 1 pressure 1 . atm 30602 1 temperature 298 . K 30602 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30602 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30602 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30602 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30602 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30602 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 30602 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30602 _Software.ID 3 _Software.Type . _Software.Name HADDOCK _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bonvin . . 30602 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30602 3 . 'structure calculation' 30602 3 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 30602 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30602 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30602 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 30602 1 2 NMR_spectrometer_2 Bruker AvanceIII . 600 . . . 30602 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30602 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30602 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30602 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30602 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30602 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 30602 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30602 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30602 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 30602 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts for the distal K11-linked Ub (chain B in PDB file).' _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' . . . 30602 1 2 '2D 1H-15N HSQC' . . . 30602 1 3 '2D 1H-15N HSQC' . . . 30602 1 4 '2D 1H-15N HSQC' . . . 30602 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8.810 . . 1 . . . . B 2 GLN H . 30602 1 2 . 1 1 2 2 GLN N N 15 122.889 . . 1 . . . . B 2 GLN N . 30602 1 3 . 1 1 3 3 ILE H H 1 8.247 . . 1 . . . . B 3 ILE H . 30602 1 4 . 1 1 3 3 ILE N N 15 115.122 . . 1 . . . . B 3 ILE N . 30602 1 5 . 1 1 4 4 PHE H H 1 8.537 . . 1 . . . . B 4 PHE H . 30602 1 6 . 1 1 4 4 PHE N N 15 118.727 . . 1 . . . . B 4 PHE N . 30602 1 7 . 1 1 5 5 VAL H H 1 9.223 . . 1 . . . . B 5 VAL H . 30602 1 8 . 1 1 5 5 VAL N N 15 121.396 . . 1 . . . . B 5 VAL N . 30602 1 9 . 1 1 6 6 LYS H H 1 8.964 . . 1 . . . . B 6 LYS H . 30602 1 10 . 1 1 6 6 LYS N N 15 128.132 . . 1 . . . . B 6 LYS N . 30602 1 11 . 1 1 7 7 THR H H 1 8.580 . . 1 . . . . B 7 THR H . 30602 1 12 . 1 1 7 7 THR N N 15 115.431 . . 1 . . . . B 7 THR N . 30602 1 13 . 1 1 8 8 LEU H H 1 9.030 . . 1 . . . . B 8 LEU H . 30602 1 14 . 1 1 8 8 LEU N N 15 121.272 . . 1 . . . . B 8 LEU N . 30602 1 15 . 1 1 9 9 THR H H 1 7.576 . . 1 . . . . B 9 THR H . 30602 1 16 . 1 1 9 9 THR N N 15 105.549 . . 1 . . . . B 9 THR N . 30602 1 17 . 1 1 10 10 GLY H H 1 7.817 . . 1 . . . . B 10 GLY H . 30602 1 18 . 1 1 10 10 GLY N N 15 109.209 . . 1 . . . . B 10 GLY N . 30602 1 19 . 1 1 11 11 ARG H H 1 7.190 . . 1 . . . . B 11 ARG H . 30602 1 20 . 1 1 11 11 ARG N N 15 121.232 . . 1 . . . . B 11 ARG N . 30602 1 21 . 1 1 12 12 THR H H 1 8.611 . . 1 . . . . B 12 THR H . 30602 1 22 . 1 1 12 12 THR N N 15 120.178 . . 1 . . . . B 12 THR N . 30602 1 23 . 1 1 13 13 ILE H H 1 9.433 . . 1 . . . . B 13 ILE H . 30602 1 24 . 1 1 13 13 ILE N N 15 127.221 . . 1 . . . . B 13 ILE N . 30602 1 25 . 1 1 14 14 THR H H 1 8.658 . . 1 . . . . B 14 THR H . 30602 1 26 . 1 1 14 14 THR N N 15 121.302 . . 1 . . . . B 14 THR N . 30602 1 27 . 1 1 15 15 LEU H H 1 8.654 . . 1 . . . . B 15 LEU H . 30602 1 28 . 1 1 15 15 LEU N N 15 125.144 . . 1 . . . . B 15 LEU N . 30602 1 29 . 1 1 16 16 GLU H H 1 8.057 . . 1 . . . . B 16 GLU H . 30602 1 30 . 1 1 16 16 GLU N N 15 122.622 . . 1 . . . . B 16 GLU N . 30602 1 31 . 1 1 17 17 VAL H H 1 8.864 . . 1 . . . . B 17 VAL H . 30602 1 32 . 1 1 17 17 VAL N N 15 117.621 . . 1 . . . . B 17 VAL N . 30602 1 33 . 1 1 18 18 GLU H H 1 8.585 . . 1 . . . . B 18 GLU H . 30602 1 34 . 1 1 18 18 GLU N N 15 119.387 . . 1 . . . . B 18 GLU N . 30602 1 35 . 1 1 20 20 SER H H 1 6.963 . . 1 . . . . B 20 SER H . 30602 1 36 . 1 1 20 20 SER N N 15 103.532 . . 1 . . . . B 20 SER N . 30602 1 37 . 1 1 21 21 ASP H H 1 7.978 . . 1 . . . . B 21 ASP H . 30602 1 38 . 1 1 21 21 ASP N N 15 123.977 . . 1 . . . . B 21 ASP N . 30602 1 39 . 1 1 22 22 THR H H 1 7.817 . . 1 . . . . B 22 THR H . 30602 1 40 . 1 1 22 22 THR N N 15 109.209 . . 1 . . . . B 22 THR N . 30602 1 41 . 1 1 23 23 ILE H H 1 8.446 . . 1 . . . . B 23 ILE H . 30602 1 42 . 1 1 23 23 ILE N N 15 121.220 . . 1 . . . . B 23 ILE N . 30602 1 43 . 1 1 25 25 ASN H H 1 7.863 . . 1 . . . . B 25 ASN H . 30602 1 44 . 1 1 25 25 ASN N N 15 121.593 . . 1 . . . . B 25 ASN N . 30602 1 45 . 1 1 26 26 VAL H H 1 8.041 . . 1 . . . . B 26 VAL H . 30602 1 46 . 1 1 26 26 VAL N N 15 122.280 . . 1 . . . . B 26 VAL N . 30602 1 47 . 1 1 27 27 LYS H H 1 8.514 . . 1 . . . . B 27 LYS H . 30602 1 48 . 1 1 27 27 LYS N N 15 118.981 . . 1 . . . . B 27 LYS N . 30602 1 49 . 1 1 28 28 ALA H H 1 7.918 . . 1 . . . . B 28 ALA H . 30602 1 50 . 1 1 28 28 ALA N N 15 123.598 . . 1 . . . . B 28 ALA N . 30602 1 51 . 1 1 29 29 LYS H H 1 7.782 . . 1 . . . . B 29 LYS H . 30602 1 52 . 1 1 29 29 LYS N N 15 120.333 . . 1 . . . . B 29 LYS N . 30602 1 53 . 1 1 30 30 ILE H H 1 8.224 . . 1 . . . . B 30 ILE H . 30602 1 54 . 1 1 30 30 ILE N N 15 121.350 . . 1 . . . . B 30 ILE N . 30602 1 55 . 1 1 31 31 GLN H H 1 8.518 . . 1 . . . . B 31 GLN H . 30602 1 56 . 1 1 31 31 GLN N N 15 123.684 . . 1 . . . . B 31 GLN N . 30602 1 57 . 1 1 32 32 ASP H H 1 7.934 . . 1 . . . . B 32 ASP H . 30602 1 58 . 1 1 32 32 ASP N N 15 119.758 . . 1 . . . . B 32 ASP N . 30602 1 59 . 1 1 33 33 LYS H H 1 7.346 . . 1 . . . . B 33 LYS H . 30602 1 60 . 1 1 33 33 LYS N N 15 115.436 . . 1 . . . . B 33 LYS N . 30602 1 61 . 1 1 34 34 GLU H H 1 8.694 . . 1 . . . . B 34 GLU H . 30602 1 62 . 1 1 34 34 GLU N N 15 114.320 . . 1 . . . . B 34 GLU N . 30602 1 63 . 1 1 35 35 GLY H H 1 8.463 . . 1 . . . . B 35 GLY H . 30602 1 64 . 1 1 35 35 GLY N N 15 108.875 . . 1 . . . . B 35 GLY N . 30602 1 65 . 1 1 36 36 ILE H H 1 6.102 . . 1 . . . . B 36 ILE H . 30602 1 66 . 1 1 36 36 ILE N N 15 120.010 . . 1 . . . . B 36 ILE N . 30602 1 67 . 1 1 39 39 ASP H H 1 8.479 . . 1 . . . . B 39 ASP H . 30602 1 68 . 1 1 39 39 ASP N N 15 113.700 . . 1 . . . . B 39 ASP N . 30602 1 69 . 1 1 40 40 GLN H H 1 7.764 . . 1 . . . . B 40 GLN H . 30602 1 70 . 1 1 40 40 GLN N N 15 116.909 . . 1 . . . . B 40 GLN N . 30602 1 71 . 1 1 41 41 GLN H H 1 7.431 . . 1 . . . . B 41 GLN H . 30602 1 72 . 1 1 41 41 GLN N N 15 118.205 . . 1 . . . . B 41 GLN N . 30602 1 73 . 1 1 42 42 ARG H H 1 8.452 . . 1 . . . . B 42 ARG H . 30602 1 74 . 1 1 42 42 ARG N N 15 123.148 . . 1 . . . . B 42 ARG N . 30602 1 75 . 1 1 43 43 LEU H H 1 8.765 . . 1 . . . . B 43 LEU H . 30602 1 76 . 1 1 43 43 LEU N N 15 124.561 . . 1 . . . . B 43 LEU N . 30602 1 77 . 1 1 44 44 ILE H H 1 9.050 . . 1 . . . . B 44 ILE H . 30602 1 78 . 1 1 44 44 ILE N N 15 122.442 . . 1 . . . . B 44 ILE N . 30602 1 79 . 1 1 45 45 PHE H H 1 8.805 . . 1 . . . . B 45 PHE H . 30602 1 80 . 1 1 45 45 PHE N N 15 125.046 . . 1 . . . . B 45 PHE N . 30602 1 81 . 1 1 46 46 ALA H H 1 9.047 . . 1 . . . . B 46 ALA H . 30602 1 82 . 1 1 46 46 ALA N N 15 133.518 . . 1 . . . . B 46 ALA N . 30602 1 83 . 1 1 47 47 GLY H H 1 8.027 . . 1 . . . . B 47 GLY H . 30602 1 84 . 1 1 47 47 GLY N N 15 102.446 . . 1 . . . . B 47 GLY N . 30602 1 85 . 1 1 48 48 ARG H H 1 7.913 . . 1 . . . . B 48 ARG H . 30602 1 86 . 1 1 48 48 ARG N N 15 121.545 . . 1 . . . . B 48 ARG N . 30602 1 87 . 1 1 49 49 GLN H H 1 8.667 . . 1 . . . . B 49 GLN H . 30602 1 88 . 1 1 49 49 GLN N N 15 123.634 . . 1 . . . . B 49 GLN N . 30602 1 89 . 1 1 50 50 LEU H H 1 8.481 . . 1 . . . . B 50 LEU H . 30602 1 90 . 1 1 50 50 LEU N N 15 125.553 . . 1 . . . . B 50 LEU N . 30602 1 91 . 1 1 51 51 GLU H H 1 8.313 . . 1 . . . . B 51 GLU H . 30602 1 92 . 1 1 51 51 GLU N N 15 123.239 . . 1 . . . . B 51 GLU N . 30602 1 93 . 1 1 52 52 ASP H H 1 8.096 . . 1 . . . . B 52 ASP H . 30602 1 94 . 1 1 52 52 ASP N N 15 120.431 . . 1 . . . . B 52 ASP N . 30602 1 95 . 1 1 54 54 ARG H H 1 7.386 . . 1 . . . . B 54 ARG H . 30602 1 96 . 1 1 54 54 ARG N N 15 119.367 . . 1 . . . . B 54 ARG N . 30602 1 97 . 1 1 55 55 THR H H 1 8.780 . . 1 . . . . B 55 THR H . 30602 1 98 . 1 1 55 55 THR N N 15 109.000 . . 1 . . . . B 55 THR N . 30602 1 99 . 1 1 56 56 LEU H H 1 8.101 . . 1 . . . . B 56 LEU H . 30602 1 100 . 1 1 56 56 LEU N N 15 118.102 . . 1 . . . . B 56 LEU N . 30602 1 101 . 1 1 57 57 SER H H 1 8.402 . . 1 . . . . B 57 SER H . 30602 1 102 . 1 1 57 57 SER N N 15 113.573 . . 1 . . . . B 57 SER N . 30602 1 103 . 1 1 58 58 ASP H H 1 7.856 . . 1 . . . . B 58 ASP H . 30602 1 104 . 1 1 58 58 ASP N N 15 124.563 . . 1 . . . . B 58 ASP N . 30602 1 105 . 1 1 59 59 TYR H H 1 7.202 . . 1 . . . . B 59 TYR H . 30602 1 106 . 1 1 59 59 TYR N N 15 115.848 . . 1 . . . . B 59 TYR N . 30602 1 107 . 1 1 60 60 ASN H H 1 8.077 . . 1 . . . . B 60 ASN H . 30602 1 108 . 1 1 60 60 ASN N N 15 115.878 . . 1 . . . . B 60 ASN N . 30602 1 109 . 1 1 61 61 ILE H H 1 7.158 . . 1 . . . . B 61 ILE H . 30602 1 110 . 1 1 61 61 ILE N N 15 119.007 . . 1 . . . . B 61 ILE N . 30602 1 111 . 1 1 62 62 GLN H H 1 7.581 . . 1 . . . . B 62 GLN H . 30602 1 112 . 1 1 62 62 GLN N N 15 125.006 . . 1 . . . . B 62 GLN N . 30602 1 113 . 1 1 63 63 ARG H H 1 8.412 . . 1 . . . . B 63 ARG H . 30602 1 114 . 1 1 63 63 ARG N N 15 120.579 . . 1 . . . . B 63 ARG N . 30602 1 115 . 1 1 64 64 GLU H H 1 9.241 . . 1 . . . . B 64 GLU H . 30602 1 116 . 1 1 64 64 GLU N N 15 115.250 . . 1 . . . . B 64 GLU N . 30602 1 117 . 1 1 65 65 SER H H 1 7.666 . . 1 . . . . B 65 SER H . 30602 1 118 . 1 1 65 65 SER N N 15 115.095 . . 1 . . . . B 65 SER N . 30602 1 119 . 1 1 66 66 THR H H 1 8.638 . . 1 . . . . B 66 THR H . 30602 1 120 . 1 1 66 66 THR N N 15 117.459 . . 1 . . . . B 66 THR N . 30602 1 121 . 1 1 67 67 LEU H H 1 9.341 . . 1 . . . . B 67 LEU H . 30602 1 122 . 1 1 67 67 LEU N N 15 127.875 . . 1 . . . . B 67 LEU N . 30602 1 123 . 1 1 68 68 HIS H H 1 9.199 . . 1 . . . . B 68 HIS H . 30602 1 124 . 1 1 68 68 HIS N N 15 119.701 . . 1 . . . . B 68 HIS N . 30602 1 125 . 1 1 69 69 LEU H H 1 8.200 . . 1 . . . . B 69 LEU H . 30602 1 126 . 1 1 69 69 LEU N N 15 123.972 . . 1 . . . . B 69 LEU N . 30602 1 127 . 1 1 70 70 VAL H H 1 9.094 . . 1 . . . . B 70 VAL H . 30602 1 128 . 1 1 70 70 VAL N N 15 126.290 . . 1 . . . . B 70 VAL N . 30602 1 129 . 1 1 71 71 LEU H H 1 8.081 . . 1 . . . . B 71 LEU H . 30602 1 130 . 1 1 71 71 LEU N N 15 123.151 . . 1 . . . . B 71 LEU N . 30602 1 131 . 1 1 72 72 ARG H H 1 8.472 . . 1 . . . . B 72 ARG H . 30602 1 132 . 1 1 72 72 ARG N N 15 123.541 . . 1 . . . . B 72 ARG N . 30602 1 133 . 1 1 73 73 LEU H H 1 8.272 . . 1 . . . . B 73 LEU H . 30602 1 134 . 1 1 73 73 LEU N N 15 123.827 . . 1 . . . . B 73 LEU N . 30602 1 135 . 1 1 74 74 ARG H H 1 8.510 . . 1 . . . . B 74 ARG H . 30602 1 136 . 1 1 74 74 ARG N N 15 121.890 . . 1 . . . . B 74 ARG N . 30602 1 137 . 1 1 75 75 GLY H H 1 8.545 . . 1 . . . . B 75 GLY H . 30602 1 138 . 1 1 75 75 GLY N N 15 110.197 . . 1 . . . . B 75 GLY N . 30602 1 139 . 1 1 76 76 GLY H H 1 8.260 . . 1 . . . . B 76 GLY H . 30602 1 140 . 1 1 76 76 GLY N N 15 108.768 . . 1 . . . . B 76 GLY N . 30602 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 30602 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Chemical shifts for the distal K48-linked Ub (chain D in PDB file).' _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' . . . 30602 2 2 '2D 1H-15N HSQC' . . . 30602 2 3 '2D 1H-15N HSQC' . . . 30602 2 4 '2D 1H-15N HSQC' . . . 30602 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 8.890 . . 1 . . . . D 2 GLN H . 30602 2 2 . 2 2 2 2 GLN N N 15 123.183 . . 1 . . . . D 2 GLN N . 30602 2 3 . 2 2 3 3 ILE H H 1 8.234 . . 1 . . . . D 3 ILE H . 30602 2 4 . 2 2 3 3 ILE N N 15 115.240 . . 1 . . . . D 3 ILE N . 30602 2 5 . 2 2 4 4 PHE H H 1 8.508 . . 1 . . . . D 4 PHE H . 30602 2 6 . 2 2 4 4 PHE N N 15 118.655 . . 1 . . . . D 4 PHE N . 30602 2 7 . 2 2 5 5 VAL H H 1 9.233 . . 1 . . . . D 5 VAL H . 30602 2 8 . 2 2 5 5 VAL N N 15 121.722 . . 1 . . . . D 5 VAL N . 30602 2 9 . 2 2 6 6 LYS H H 1 8.941 . . 1 . . . . D 6 LYS H . 30602 2 10 . 2 2 6 6 LYS N N 15 128.017 . . 1 . . . . D 6 LYS N . 30602 2 11 . 2 2 7 7 THR H H 1 8.685 . . 1 . . . . D 7 THR H . 30602 2 12 . 2 2 7 7 THR N N 15 114.545 . . 1 . . . . D 7 THR N . 30602 2 13 . 2 2 8 8 LEU H H 1 9.056 . . 1 . . . . D 8 LEU H . 30602 2 14 . 2 2 8 8 LEU N N 15 121.100 . . 1 . . . . D 8 LEU N . 30602 2 15 . 2 2 9 9 THR H H 1 7.516 . . 1 . . . . D 9 THR H . 30602 2 16 . 2 2 9 9 THR N N 15 105.663 . . 1 . . . . D 9 THR N . 30602 2 17 . 2 2 10 10 GLY H H 1 7.611 . . 1 . . . . D 10 GLY H . 30602 2 18 . 2 2 10 10 GLY N N 15 108.932 . . 1 . . . . D 10 GLY N . 30602 2 19 . 2 2 11 11 LYS H H 1 7.254 . . 1 . . . . D 11 LYS H . 30602 2 20 . 2 2 11 11 LYS N N 15 122.042 . . 1 . . . . D 11 LYS N . 30602 2 21 . 2 2 12 12 THR H H 1 8.581 . . 1 . . . . D 12 THR H . 30602 2 22 . 2 2 12 12 THR N N 15 120.908 . . 1 . . . . D 12 THR N . 30602 2 23 . 2 2 13 13 ILE H H 1 9.508 . . 1 . . . . D 13 ILE H . 30602 2 24 . 2 2 13 13 ILE N N 15 128.069 . . 1 . . . . D 13 ILE N . 30602 2 25 . 2 2 14 14 THR H H 1 8.651 . . 1 . . . . D 14 THR H . 30602 2 26 . 2 2 14 14 THR N N 15 121.775 . . 1 . . . . D 14 THR N . 30602 2 27 . 2 2 15 15 LEU H H 1 8.610 . . 1 . . . . D 15 LEU H . 30602 2 28 . 2 2 15 15 LEU N N 15 125.136 . . 1 . . . . D 15 LEU N . 30602 2 29 . 2 2 16 16 GLU H H 1 8.033 . . 1 . . . . D 16 GLU H . 30602 2 30 . 2 2 16 16 GLU N N 15 122.511 . . 1 . . . . D 16 GLU N . 30602 2 31 . 2 2 17 17 VAL H H 1 8.868 . . 1 . . . . D 17 VAL H . 30602 2 32 . 2 2 17 17 VAL N N 15 117.614 . . 1 . . . . D 17 VAL N . 30602 2 33 . 2 2 18 18 GLU H H 1 8.581 . . 1 . . . . D 18 GLU H . 30602 2 34 . 2 2 18 18 GLU N N 15 119.374 . . 1 . . . . D 18 GLU N . 30602 2 35 . 2 2 20 20 SER H H 1 6.950 . . 1 . . . . D 20 SER H . 30602 2 36 . 2 2 20 20 SER N N 15 103.477 . . 1 . . . . D 20 SER N . 30602 2 37 . 2 2 21 21 ASP H H 1 7.971 . . 1 . . . . D 21 ASP H . 30602 2 38 . 2 2 21 21 ASP N N 15 124.003 . . 1 . . . . D 21 ASP N . 30602 2 39 . 2 2 22 22 THR H H 1 7.803 . . 1 . . . . D 22 THR H . 30602 2 40 . 2 2 22 22 THR N N 15 109.117 . . 1 . . . . D 22 THR N . 30602 2 41 . 2 2 23 23 ILE H H 1 8.419 . . 1 . . . . D 23 ILE H . 30602 2 42 . 2 2 23 23 ILE N N 15 121.426 . . 1 . . . . D 23 ILE N . 30602 2 43 . 2 2 25 25 ASN H H 1 7.862 . . 1 . . . . D 25 ASN H . 30602 2 44 . 2 2 25 25 ASN N N 15 121.546 . . 1 . . . . D 25 ASN N . 30602 2 45 . 2 2 26 26 VAL H H 1 8.033 . . 1 . . . . D 26 VAL H . 30602 2 46 . 2 2 26 26 VAL N N 15 122.511 . . 1 . . . . D 26 VAL N . 30602 2 47 . 2 2 27 27 LYS H H 1 8.481 . . 1 . . . . D 27 LYS H . 30602 2 48 . 2 2 27 27 LYS N N 15 118.970 . . 1 . . . . D 27 LYS N . 30602 2 49 . 2 2 28 28 ALA H H 1 7.882 . . 1 . . . . D 28 ALA H . 30602 2 50 . 2 2 28 28 ALA N N 15 123.435 . . 1 . . . . D 28 ALA N . 30602 2 51 . 2 2 29 29 LYS H H 1 7.772 . . 1 . . . . D 29 LYS H . 30602 2 52 . 2 2 29 29 LYS N N 15 120.275 . . 1 . . . . D 29 LYS N . 30602 2 53 . 2 2 30 30 ILE H H 1 8.195 . . 1 . . . . D 30 ILE H . 30602 2 54 . 2 2 30 30 ILE N N 15 121.432 . . 1 . . . . D 30 ILE N . 30602 2 55 . 2 2 31 31 GLN H H 1 8.486 . . 1 . . . . D 31 GLN H . 30602 2 56 . 2 2 31 31 GLN N N 15 123.680 . . 1 . . . . D 31 GLN N . 30602 2 57 . 2 2 32 32 ASP H H 1 7.955 . . 1 . . . . D 32 ASP H . 30602 2 58 . 2 2 32 32 ASP N N 15 119.867 . . 1 . . . . D 32 ASP N . 30602 2 59 . 2 2 33 33 LYS H H 1 7.361 . . 1 . . . . D 33 LYS H . 30602 2 60 . 2 2 33 33 LYS N N 15 115.601 . . 1 . . . . D 33 LYS N . 30602 2 61 . 2 2 34 34 GLU H H 1 8.638 . . 1 . . . . D 34 GLU H . 30602 2 62 . 2 2 34 34 GLU N N 15 114.310 . . 1 . . . . D 34 GLU N . 30602 2 63 . 2 2 35 35 GLY H H 1 8.410 . . 1 . . . . D 35 GLY H . 30602 2 64 . 2 2 35 35 GLY N N 15 108.957 . . 1 . . . . D 35 GLY N . 30602 2 65 . 2 2 36 36 ILE H H 1 6.070 . . 1 . . . . D 36 ILE H . 30602 2 66 . 2 2 36 36 ILE N N 15 120.357 . . 1 . . . . D 36 ILE N . 30602 2 67 . 2 2 39 39 ASP H H 1 8.475 . . 1 . . . . D 39 ASP H . 30602 2 68 . 2 2 39 39 ASP N N 15 113.757 . . 1 . . . . D 39 ASP N . 30602 2 69 . 2 2 40 40 GLN H H 1 7.723 . . 1 . . . . D 40 GLN H . 30602 2 70 . 2 2 40 40 GLN N N 15 117.081 . . 1 . . . . D 40 GLN N . 30602 2 71 . 2 2 41 41 GLN H H 1 7.396 . . 1 . . . . D 41 GLN H . 30602 2 72 . 2 2 41 41 GLN N N 15 117.789 . . 1 . . . . D 41 GLN N . 30602 2 73 . 2 2 42 42 ARG H H 1 8.539 . . 1 . . . . D 42 ARG H . 30602 2 74 . 2 2 42 42 ARG N N 15 123.276 . . 1 . . . . D 42 ARG N . 30602 2 75 . 2 2 43 43 LEU H H 1 8.767 . . 1 . . . . D 43 LEU H . 30602 2 76 . 2 2 43 43 LEU N N 15 124.302 . . 1 . . . . D 43 LEU N . 30602 2 77 . 2 2 44 44 ILE H H 1 9.066 . . 1 . . . . D 44 ILE H . 30602 2 78 . 2 2 44 44 ILE N N 15 122.424 . . 1 . . . . D 44 ILE N . 30602 2 79 . 2 2 45 45 PHE H H 1 8.789 . . 1 . . . . D 45 PHE H . 30602 2 80 . 2 2 45 45 PHE N N 15 125.017 . . 1 . . . . D 45 PHE N . 30602 2 81 . 2 2 46 46 ALA H H 1 8.892 . . 1 . . . . D 46 ALA H . 30602 2 82 . 2 2 46 46 ALA N N 15 133.452 . . 1 . . . . D 46 ALA N . 30602 2 83 . 2 2 47 47 GLY H H 1 8.157 . . 1 . . . . D 47 GLY H . 30602 2 84 . 2 2 47 47 GLY N N 15 102.206 . . 1 . . . . D 47 GLY N . 30602 2 85 . 2 2 48 48 ARG H H 1 7.870 . . 1 . . . . D 48 ARG H . 30602 2 86 . 2 2 48 48 ARG N N 15 120.991 . . 1 . . . . D 48 ARG N . 30602 2 87 . 2 2 49 49 GLN H H 1 8.689 . . 1 . . . . D 49 GLN H . 30602 2 88 . 2 2 49 49 GLN N N 15 123.513 . . 1 . . . . D 49 GLN N . 30602 2 89 . 2 2 50 50 LEU H H 1 8.546 . . 1 . . . . D 50 LEU H . 30602 2 90 . 2 2 50 50 LEU N N 15 125.922 . . 1 . . . . D 50 LEU N . 30602 2 91 . 2 2 51 51 GLU H H 1 8.293 . . 1 . . . . D 51 GLU H . 30602 2 92 . 2 2 51 51 GLU N N 15 122.820 . . 1 . . . . D 51 GLU N . 30602 2 93 . 2 2 52 52 ASP H H 1 8.124 . . 1 . . . . D 52 ASP H . 30602 2 94 . 2 2 52 52 ASP N N 15 120.431 . . 1 . . . . D 52 ASP N . 30602 2 95 . 2 2 54 54 ARG H H 1 7.356 . . 1 . . . . D 54 ARG H . 30602 2 96 . 2 2 54 54 ARG N N 15 119.367 . . 1 . . . . D 54 ARG N . 30602 2 97 . 2 2 55 55 THR H H 1 8.759 . . 1 . . . . D 55 THR H . 30602 2 98 . 2 2 55 55 THR N N 15 108.927 . . 1 . . . . D 55 THR N . 30602 2 99 . 2 2 56 56 LEU H H 1 8.074 . . 1 . . . . D 56 LEU H . 30602 2 100 . 2 2 56 56 LEU N N 15 118.053 . . 1 . . . . D 56 LEU N . 30602 2 101 . 2 2 57 57 SER H H 1 8.403 . . 1 . . . . D 57 SER H . 30602 2 102 . 2 2 57 57 SER N N 15 113.583 . . 1 . . . . D 57 SER N . 30602 2 103 . 2 2 58 58 ASP H H 1 7.864 . . 1 . . . . D 58 ASP H . 30602 2 104 . 2 2 58 58 ASP N N 15 124.689 . . 1 . . . . D 58 ASP N . 30602 2 105 . 2 2 59 59 TYR H H 1 7.172 . . 1 . . . . D 59 TYR H . 30602 2 106 . 2 2 59 59 TYR N N 15 115.821 . . 1 . . . . D 59 TYR N . 30602 2 107 . 2 2 60 60 ASN H H 1 8.074 . . 1 . . . . D 60 ASN H . 30602 2 108 . 2 2 60 60 ASN N N 15 115.974 . . 1 . . . . D 60 ASN N . 30602 2 109 . 2 2 61 61 ILE H H 1 7.174 . . 1 . . . . D 61 ILE H . 30602 2 110 . 2 2 61 61 ILE N N 15 119.048 . . 1 . . . . D 61 ILE N . 30602 2 111 . 2 2 62 62 GLN H H 1 7.543 . . 1 . . . . D 62 GLN H . 30602 2 112 . 2 2 62 62 GLN N N 15 124.967 . . 1 . . . . D 62 GLN N . 30602 2 113 . 2 2 63 63 LYS H H 1 8.414 . . 1 . . . . D 63 LYS H . 30602 2 114 . 2 2 63 63 LYS N N 15 120.686 . . 1 . . . . D 63 LYS N . 30602 2 115 . 2 2 64 64 GLU H H 1 9.236 . . 1 . . . . D 64 GLU H . 30602 2 116 . 2 2 64 64 GLU N N 15 114.818 . . 1 . . . . D 64 GLU N . 30602 2 117 . 2 2 65 65 SER H H 1 7.602 . . 1 . . . . D 65 SER H . 30602 2 118 . 2 2 65 65 SER N N 15 115.014 . . 1 . . . . D 65 SER N . 30602 2 119 . 2 2 66 66 THR H H 1 8.627 . . 1 . . . . D 66 THR H . 30602 2 120 . 2 2 66 66 THR N N 15 117.504 . . 1 . . . . D 66 THR N . 30602 2 121 . 2 2 67 67 LEU H H 1 9.308 . . 1 . . . . D 67 LEU H . 30602 2 122 . 2 2 67 67 LEU N N 15 128.101 . . 1 . . . . D 67 LEU N . 30602 2 123 . 2 2 68 68 HIS H H 1 9.096 . . 1 . . . . D 68 HIS H . 30602 2 124 . 2 2 68 68 HIS N N 15 119.204 . . 1 . . . . D 68 HIS N . 30602 2 125 . 2 2 69 69 LEU H H 1 8.233 . . 1 . . . . D 69 LEU H . 30602 2 126 . 2 2 69 69 LEU N N 15 123.728 . . 1 . . . . D 69 LEU N . 30602 2 127 . 2 2 70 70 VAL H H 1 9.019 . . 1 . . . . D 70 VAL H . 30602 2 128 . 2 2 70 70 VAL N N 15 125.804 . . 1 . . . . D 70 VAL N . 30602 2 129 . 2 2 71 71 LEU H H 1 7.974 . . 1 . . . . D 71 LEU H . 30602 2 130 . 2 2 71 71 LEU N N 15 123.022 . . 1 . . . . D 71 LEU N . 30602 2 131 . 2 2 72 72 ARG H H 1 8.585 . . 1 . . . . D 72 ARG H . 30602 2 132 . 2 2 72 72 ARG N N 15 123.821 . . 1 . . . . D 72 ARG N . 30602 2 133 . 2 2 73 73 LEU H H 1 8.290 . . 1 . . . . D 73 LEU H . 30602 2 134 . 2 2 73 73 LEU N N 15 125.205 . . 1 . . . . D 73 LEU N . 30602 2 135 . 2 2 74 74 ARG H H 1 8.458 . . 1 . . . . D 74 ARG H . 30602 2 136 . 2 2 74 74 ARG N N 15 122.790 . . 1 . . . . D 74 ARG N . 30602 2 137 . 2 2 75 75 GLY H H 1 8.738 . . 1 . . . . D 75 GLY H . 30602 2 138 . 2 2 75 75 GLY N N 15 112.238 . . 1 . . . . D 75 GLY N . 30602 2 139 . 2 2 76 76 GLY H H 1 8.172 . . 1 . . . . D 76 GLY H . 30602 2 140 . 2 2 76 76 GLY N N 15 109.087 . . 1 . . . . D 76 GLY N . 30602 2 stop_ save_