data_26605 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26605 _Entry.Title ; Methyl resonances of Ubiquitin-like domain (1-76) of parkin in complex with R0RBR domain (141-465) of parkin. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-10 _Entry.Accession_date 2015-07-10 _Entry.Last_release_date 2015-07-13 _Entry.Original_release_date 2015-07-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_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 Jacob Aguirre . D. . . 26605 2 Gary Shaw . S. . . 26605 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The University of Western Ontario' . 26605 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26605 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 26605 '1H chemical shifts' 90 26605 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 . . 2018-12-05 . original BMRB . 26605 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5500 'parkin ubiquitin-like domain' 26605 PDB 5C1Z . 26605 PDB 5C23 . 26605 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26605 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26254304 _Citation.Full_citation . _Citation.Title ; Disruption of the autoinhibited state primes the E3 ligase parkin for activation and catalysis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full . _Citation.Journal_volume 34 _Citation.Journal_issue 20 _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 2506 _Citation.Page_last 2521 _Citation.Year 2015 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Atul Kumar . . . . 26605 1 2 Jacob Aguirre . D. . . 26605 1 3 Tara Condos . EC . . 26605 1 4 'R. Julio' Martinez-Torres . . . . 26605 1 5 Viduth Chaugule . K. . . 26605 1 6 Rachel Toth . . . . 26605 1 7 Ramasubramanian Sundaramoorthy . . . . 26605 1 8 Pascal Mercier . . . . 26605 1 9 Axel Knebel . . . . 26605 1 10 Donald Spratt . E. . . 26605 1 11 Kathryn Barber . R. . . 26605 1 12 Gary Shaw . S. . . 26605 1 13 Helen Walden . . . . 26605 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ubl 26605 1 Ubld 26605 1 parkin 26605 1 phosphoubiquitin 26605 1 'ubiquitin-like domain' 26605 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26605 _Assembly.ID 1 _Assembly.Name 'UblD in complex with parkin' _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 'UblD, chain 1' 1 $parkin_ubiquitin-like_domain_(1-76) A . yes native no no . . . 26605 1 2 'UblD, chain 2' 1 $parkin_ubiquitin-like_domain_(1-76) A . yes native no no . . . 26605 1 3 'parkin, 141-465' 2 $parkin_(141-465) A . no native no no . . . 26605 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_parkin_ubiquitin-like_domain_(1-76) _Entity.Sf_category entity _Entity.Sf_framecode parkin_ubiquitin-like_domain_(1-76) _Entity.Entry_ID 26605 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name parkin_ubiquitin-like_domain_(1-76) _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 ; MIVFVRFNSSHGFPVEVDSD TSIFQLKEVVAKRQGVPADQ LRVIFAGKELRNDWTVQNCD LDQQSIVHIVQRPWRK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 . 26605 1 2 . ILE . 26605 1 3 . VAL . 26605 1 4 . PHE . 26605 1 5 . VAL . 26605 1 6 . ARG . 26605 1 7 . PHE . 26605 1 8 . ASN . 26605 1 9 . SER . 26605 1 10 . SER . 26605 1 11 . HIS . 26605 1 12 . GLY . 26605 1 13 . PHE . 26605 1 14 . PRO . 26605 1 15 . VAL . 26605 1 16 . GLU . 26605 1 17 . VAL . 26605 1 18 . ASP . 26605 1 19 . SER . 26605 1 20 . ASP . 26605 1 21 . THR . 26605 1 22 . SER . 26605 1 23 . ILE . 26605 1 24 . PHE . 26605 1 25 . GLN . 26605 1 26 . LEU . 26605 1 27 . LYS . 26605 1 28 . GLU . 26605 1 29 . VAL . 26605 1 30 . VAL . 26605 1 31 . ALA . 26605 1 32 . LYS . 26605 1 33 . ARG . 26605 1 34 . GLN . 26605 1 35 . GLY . 26605 1 36 . VAL . 26605 1 37 . PRO . 26605 1 38 . ALA . 26605 1 39 . ASP . 26605 1 40 . GLN . 26605 1 41 . LEU . 26605 1 42 . ARG . 26605 1 43 . VAL . 26605 1 44 . ILE . 26605 1 45 . PHE . 26605 1 46 . ALA . 26605 1 47 . GLY . 26605 1 48 . LYS . 26605 1 49 . GLU . 26605 1 50 . LEU . 26605 1 51 . ARG . 26605 1 52 . ASN . 26605 1 53 . ASP . 26605 1 54 . TRP . 26605 1 55 . THR . 26605 1 56 . VAL . 26605 1 57 . GLN . 26605 1 58 . ASN . 26605 1 59 . CYS . 26605 1 60 . ASP . 26605 1 61 . LEU . 26605 1 62 . ASP . 26605 1 63 . GLN . 26605 1 64 . GLN . 26605 1 65 . SER . 26605 1 66 . ILE . 26605 1 67 . VAL . 26605 1 68 . HIS . 26605 1 69 . ILE . 26605 1 70 . VAL . 26605 1 71 . GLN . 26605 1 72 . ARG . 26605 1 73 . PRO . 26605 1 74 . TRP . 26605 1 75 . ARG . 26605 1 76 . LYS . 26605 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 26605 1 . ILE 2 2 26605 1 . VAL 3 3 26605 1 . PHE 4 4 26605 1 . VAL 5 5 26605 1 . ARG 6 6 26605 1 . PHE 7 7 26605 1 . ASN 8 8 26605 1 . SER 9 9 26605 1 . SER 10 10 26605 1 . HIS 11 11 26605 1 . GLY 12 12 26605 1 . PHE 13 13 26605 1 . PRO 14 14 26605 1 . VAL 15 15 26605 1 . GLU 16 16 26605 1 . VAL 17 17 26605 1 . ASP 18 18 26605 1 . SER 19 19 26605 1 . ASP 20 20 26605 1 . THR 21 21 26605 1 . SER 22 22 26605 1 . ILE 23 23 26605 1 . PHE 24 24 26605 1 . GLN 25 25 26605 1 . LEU 26 26 26605 1 . LYS 27 27 26605 1 . GLU 28 28 26605 1 . VAL 29 29 26605 1 . VAL 30 30 26605 1 . ALA 31 31 26605 1 . LYS 32 32 26605 1 . ARG 33 33 26605 1 . GLN 34 34 26605 1 . GLY 35 35 26605 1 . VAL 36 36 26605 1 . PRO 37 37 26605 1 . ALA 38 38 26605 1 . ASP 39 39 26605 1 . GLN 40 40 26605 1 . LEU 41 41 26605 1 . ARG 42 42 26605 1 . VAL 43 43 26605 1 . ILE 44 44 26605 1 . PHE 45 45 26605 1 . ALA 46 46 26605 1 . GLY 47 47 26605 1 . LYS 48 48 26605 1 . GLU 49 49 26605 1 . LEU 50 50 26605 1 . ARG 51 51 26605 1 . ASN 52 52 26605 1 . ASP 53 53 26605 1 . TRP 54 54 26605 1 . THR 55 55 26605 1 . VAL 56 56 26605 1 . GLN 57 57 26605 1 . ASN 58 58 26605 1 . CYS 59 59 26605 1 . ASP 60 60 26605 1 . LEU 61 61 26605 1 . ASP 62 62 26605 1 . GLN 63 63 26605 1 . GLN 64 64 26605 1 . SER 65 65 26605 1 . ILE 66 66 26605 1 . VAL 67 67 26605 1 . HIS 68 68 26605 1 . ILE 69 69 26605 1 . VAL 70 70 26605 1 . GLN 71 71 26605 1 . ARG 72 72 26605 1 . PRO 73 73 26605 1 . TRP 74 74 26605 1 . ARG 75 75 26605 1 . LYS 76 76 26605 1 stop_ save_ save_parkin_(141-465) _Entity.Sf_category entity _Entity.Sf_framecode parkin_(141-465) _Entity.Entry_ID 26605 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name parkin_(141-465) _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 ; SIYNSFYVYCKGPCQRVQPG KLRVQCSTCRQATLTLTQGP SCWDDVLIPNRMSGECQSPH CPGTSAEFFFKCGAHPTSDK ETSVALHLIATNSRNITCIT CTDVRSPVLVFQCNSRHVIC LDCFHLYCVTRLNDRQFVHD PQLGYSLPCVAGCPNSLIKE LHHFRILGEEQYNRYQQYGA EECVLQMGGVLCPRPGCGAG LLPEPDQRKVTCEGGNGLGC GFAFCRECKEAYHEGECSAV FEASGTTTQAYRVDERAAEQ ARWEAASKETIKKTTKPCPR CHVPVEKNGGCMHMKCPQPQ CRLEWCWNCGCEWNRVCMGD HWFDV ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 325 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details '8 Zinc atoms coordinated by cysteines' _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 . SER . 26605 2 2 . ILE . 26605 2 3 . TYR . 26605 2 4 . ASN . 26605 2 5 . SER . 26605 2 6 . PHE . 26605 2 7 . TYR . 26605 2 8 . VAL . 26605 2 9 . TYR . 26605 2 10 . CYS . 26605 2 11 . LYS . 26605 2 12 . GLY . 26605 2 13 . PRO . 26605 2 14 . CYS . 26605 2 15 . GLN . 26605 2 16 . ARG . 26605 2 17 . VAL . 26605 2 18 . GLN . 26605 2 19 . PRO . 26605 2 20 . GLY . 26605 2 21 . LYS . 26605 2 22 . LEU . 26605 2 23 . ARG . 26605 2 24 . VAL . 26605 2 25 . GLN . 26605 2 26 . CYS . 26605 2 27 . SER . 26605 2 28 . THR . 26605 2 29 . CYS . 26605 2 30 . ARG . 26605 2 31 . GLN . 26605 2 32 . ALA . 26605 2 33 . THR . 26605 2 34 . LEU . 26605 2 35 . THR . 26605 2 36 . LEU . 26605 2 37 . THR . 26605 2 38 . GLN . 26605 2 39 . GLY . 26605 2 40 . PRO . 26605 2 41 . SER . 26605 2 42 . CYS . 26605 2 43 . TRP . 26605 2 44 . ASP . 26605 2 45 . ASP . 26605 2 46 . VAL . 26605 2 47 . LEU . 26605 2 48 . ILE . 26605 2 49 . PRO . 26605 2 50 . ASN . 26605 2 51 . ARG . 26605 2 52 . MET . 26605 2 53 . SER . 26605 2 54 . GLY . 26605 2 55 . GLU . 26605 2 56 . CYS . 26605 2 57 . GLN . 26605 2 58 . SER . 26605 2 59 . PRO . 26605 2 60 . HIS . 26605 2 61 . CYS . 26605 2 62 . PRO . 26605 2 63 . GLY . 26605 2 64 . THR . 26605 2 65 . SER . 26605 2 66 . ALA . 26605 2 67 . GLU . 26605 2 68 . PHE . 26605 2 69 . PHE . 26605 2 70 . PHE . 26605 2 71 . LYS . 26605 2 72 . CYS . 26605 2 73 . GLY . 26605 2 74 . ALA . 26605 2 75 . HIS . 26605 2 76 . PRO . 26605 2 77 . THR . 26605 2 78 . SER . 26605 2 79 . ASP . 26605 2 80 . LYS . 26605 2 81 . GLU . 26605 2 82 . THR . 26605 2 83 . SER . 26605 2 84 . VAL . 26605 2 85 . ALA . 26605 2 86 . LEU . 26605 2 87 . HIS . 26605 2 88 . LEU . 26605 2 89 . ILE . 26605 2 90 . ALA . 26605 2 91 . THR . 26605 2 92 . ASN . 26605 2 93 . SER . 26605 2 94 . ARG . 26605 2 95 . ASN . 26605 2 96 . ILE . 26605 2 97 . THR . 26605 2 98 . CYS . 26605 2 99 . ILE . 26605 2 100 . THR . 26605 2 101 . CYS . 26605 2 102 . THR . 26605 2 103 . ASP . 26605 2 104 . VAL . 26605 2 105 . ARG . 26605 2 106 . SER . 26605 2 107 . PRO . 26605 2 108 . VAL . 26605 2 109 . LEU . 26605 2 110 . VAL . 26605 2 111 . PHE . 26605 2 112 . GLN . 26605 2 113 . CYS . 26605 2 114 . ASN . 26605 2 115 . SER . 26605 2 116 . ARG . 26605 2 117 . HIS . 26605 2 118 . VAL . 26605 2 119 . ILE . 26605 2 120 . CYS . 26605 2 121 . LEU . 26605 2 122 . ASP . 26605 2 123 . CYS . 26605 2 124 . PHE . 26605 2 125 . HIS . 26605 2 126 . LEU . 26605 2 127 . TYR . 26605 2 128 . CYS . 26605 2 129 . VAL . 26605 2 130 . THR . 26605 2 131 . ARG . 26605 2 132 . LEU . 26605 2 133 . ASN . 26605 2 134 . ASP . 26605 2 135 . ARG . 26605 2 136 . GLN . 26605 2 137 . PHE . 26605 2 138 . VAL . 26605 2 139 . HIS . 26605 2 140 . ASP . 26605 2 141 . PRO . 26605 2 142 . GLN . 26605 2 143 . LEU . 26605 2 144 . GLY . 26605 2 145 . TYR . 26605 2 146 . SER . 26605 2 147 . LEU . 26605 2 148 . PRO . 26605 2 149 . CYS . 26605 2 150 . VAL . 26605 2 151 . ALA . 26605 2 152 . GLY . 26605 2 153 . CYS . 26605 2 154 . PRO . 26605 2 155 . ASN . 26605 2 156 . SER . 26605 2 157 . LEU . 26605 2 158 . ILE . 26605 2 159 . LYS . 26605 2 160 . GLU . 26605 2 161 . LEU . 26605 2 162 . HIS . 26605 2 163 . HIS . 26605 2 164 . PHE . 26605 2 165 . ARG . 26605 2 166 . ILE . 26605 2 167 . LEU . 26605 2 168 . GLY . 26605 2 169 . GLU . 26605 2 170 . GLU . 26605 2 171 . GLN . 26605 2 172 . TYR . 26605 2 173 . ASN . 26605 2 174 . ARG . 26605 2 175 . TYR . 26605 2 176 . GLN . 26605 2 177 . GLN . 26605 2 178 . TYR . 26605 2 179 . GLY . 26605 2 180 . ALA . 26605 2 181 . GLU . 26605 2 182 . GLU . 26605 2 183 . CYS . 26605 2 184 . VAL . 26605 2 185 . LEU . 26605 2 186 . GLN . 26605 2 187 . MET . 26605 2 188 . GLY . 26605 2 189 . GLY . 26605 2 190 . VAL . 26605 2 191 . LEU . 26605 2 192 . CYS . 26605 2 193 . PRO . 26605 2 194 . ARG . 26605 2 195 . PRO . 26605 2 196 . GLY . 26605 2 197 . CYS . 26605 2 198 . GLY . 26605 2 199 . ALA . 26605 2 200 . GLY . 26605 2 201 . LEU . 26605 2 202 . LEU . 26605 2 203 . PRO . 26605 2 204 . GLU . 26605 2 205 . PRO . 26605 2 206 . ASP . 26605 2 207 . GLN . 26605 2 208 . ARG . 26605 2 209 . LYS . 26605 2 210 . VAL . 26605 2 211 . THR . 26605 2 212 . CYS . 26605 2 213 . GLU . 26605 2 214 . GLY . 26605 2 215 . GLY . 26605 2 216 . ASN . 26605 2 217 . GLY . 26605 2 218 . LEU . 26605 2 219 . GLY . 26605 2 220 . CYS . 26605 2 221 . GLY . 26605 2 222 . PHE . 26605 2 223 . ALA . 26605 2 224 . PHE . 26605 2 225 . CYS . 26605 2 226 . ARG . 26605 2 227 . GLU . 26605 2 228 . CYS . 26605 2 229 . LYS . 26605 2 230 . GLU . 26605 2 231 . ALA . 26605 2 232 . TYR . 26605 2 233 . HIS . 26605 2 234 . GLU . 26605 2 235 . GLY . 26605 2 236 . GLU . 26605 2 237 . CYS . 26605 2 238 . SER . 26605 2 239 . ALA . 26605 2 240 . VAL . 26605 2 241 . PHE . 26605 2 242 . GLU . 26605 2 243 . ALA . 26605 2 244 . SER . 26605 2 245 . GLY . 26605 2 246 . THR . 26605 2 247 . THR . 26605 2 248 . THR . 26605 2 249 . GLN . 26605 2 250 . ALA . 26605 2 251 . TYR . 26605 2 252 . ARG . 26605 2 253 . VAL . 26605 2 254 . ASP . 26605 2 255 . GLU . 26605 2 256 . ARG . 26605 2 257 . ALA . 26605 2 258 . ALA . 26605 2 259 . GLU . 26605 2 260 . GLN . 26605 2 261 . ALA . 26605 2 262 . ARG . 26605 2 263 . TRP . 26605 2 264 . GLU . 26605 2 265 . ALA . 26605 2 266 . ALA . 26605 2 267 . SER . 26605 2 268 . LYS . 26605 2 269 . GLU . 26605 2 270 . THR . 26605 2 271 . ILE . 26605 2 272 . LYS . 26605 2 273 . LYS . 26605 2 274 . THR . 26605 2 275 . THR . 26605 2 276 . LYS . 26605 2 277 . PRO . 26605 2 278 . CYS . 26605 2 279 . PRO . 26605 2 280 . ARG . 26605 2 281 . CYS . 26605 2 282 . HIS . 26605 2 283 . VAL . 26605 2 284 . PRO . 26605 2 285 . VAL . 26605 2 286 . GLU . 26605 2 287 . LYS . 26605 2 288 . ASN . 26605 2 289 . GLY . 26605 2 290 . GLY . 26605 2 291 . CYS . 26605 2 292 . MET . 26605 2 293 . HIS . 26605 2 294 . MET . 26605 2 295 . LYS . 26605 2 296 . CYS . 26605 2 297 . PRO . 26605 2 298 . GLN . 26605 2 299 . PRO . 26605 2 300 . GLN . 26605 2 301 . CYS . 26605 2 302 . ARG . 26605 2 303 . LEU . 26605 2 304 . GLU . 26605 2 305 . TRP . 26605 2 306 . CYS . 26605 2 307 . TRP . 26605 2 308 . ASN . 26605 2 309 . CYS . 26605 2 310 . GLY . 26605 2 311 . CYS . 26605 2 312 . GLU . 26605 2 313 . TRP . 26605 2 314 . ASN . 26605 2 315 . ARG . 26605 2 316 . VAL . 26605 2 317 . CYS . 26605 2 318 . MET . 26605 2 319 . GLY . 26605 2 320 . ASP . 26605 2 321 . HIS . 26605 2 322 . TRP . 26605 2 323 . PHE . 26605 2 324 . ASP . 26605 2 325 . VAL . 26605 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 . SER 1 1 26605 2 . ILE 2 2 26605 2 . TYR 3 3 26605 2 . ASN 4 4 26605 2 . SER 5 5 26605 2 . PHE 6 6 26605 2 . TYR 7 7 26605 2 . VAL 8 8 26605 2 . TYR 9 9 26605 2 . CYS 10 10 26605 2 . LYS 11 11 26605 2 . GLY 12 12 26605 2 . PRO 13 13 26605 2 . CYS 14 14 26605 2 . GLN 15 15 26605 2 . ARG 16 16 26605 2 . VAL 17 17 26605 2 . GLN 18 18 26605 2 . PRO 19 19 26605 2 . GLY 20 20 26605 2 . LYS 21 21 26605 2 . LEU 22 22 26605 2 . ARG 23 23 26605 2 . VAL 24 24 26605 2 . GLN 25 25 26605 2 . CYS 26 26 26605 2 . SER 27 27 26605 2 . THR 28 28 26605 2 . CYS 29 29 26605 2 . ARG 30 30 26605 2 . GLN 31 31 26605 2 . ALA 32 32 26605 2 . THR 33 33 26605 2 . LEU 34 34 26605 2 . THR 35 35 26605 2 . LEU 36 36 26605 2 . THR 37 37 26605 2 . GLN 38 38 26605 2 . GLY 39 39 26605 2 . PRO 40 40 26605 2 . SER 41 41 26605 2 . CYS 42 42 26605 2 . TRP 43 43 26605 2 . ASP 44 44 26605 2 . ASP 45 45 26605 2 . VAL 46 46 26605 2 . LEU 47 47 26605 2 . ILE 48 48 26605 2 . PRO 49 49 26605 2 . ASN 50 50 26605 2 . ARG 51 51 26605 2 . MET 52 52 26605 2 . SER 53 53 26605 2 . GLY 54 54 26605 2 . GLU 55 55 26605 2 . CYS 56 56 26605 2 . GLN 57 57 26605 2 . SER 58 58 26605 2 . PRO 59 59 26605 2 . HIS 60 60 26605 2 . CYS 61 61 26605 2 . PRO 62 62 26605 2 . GLY 63 63 26605 2 . THR 64 64 26605 2 . SER 65 65 26605 2 . ALA 66 66 26605 2 . GLU 67 67 26605 2 . PHE 68 68 26605 2 . PHE 69 69 26605 2 . PHE 70 70 26605 2 . LYS 71 71 26605 2 . CYS 72 72 26605 2 . GLY 73 73 26605 2 . ALA 74 74 26605 2 . HIS 75 75 26605 2 . PRO 76 76 26605 2 . THR 77 77 26605 2 . SER 78 78 26605 2 . ASP 79 79 26605 2 . LYS 80 80 26605 2 . GLU 81 81 26605 2 . THR 82 82 26605 2 . SER 83 83 26605 2 . VAL 84 84 26605 2 . ALA 85 85 26605 2 . LEU 86 86 26605 2 . HIS 87 87 26605 2 . LEU 88 88 26605 2 . ILE 89 89 26605 2 . ALA 90 90 26605 2 . THR 91 91 26605 2 . ASN 92 92 26605 2 . SER 93 93 26605 2 . ARG 94 94 26605 2 . ASN 95 95 26605 2 . ILE 96 96 26605 2 . THR 97 97 26605 2 . CYS 98 98 26605 2 . ILE 99 99 26605 2 . THR 100 100 26605 2 . CYS 101 101 26605 2 . THR 102 102 26605 2 . ASP 103 103 26605 2 . VAL 104 104 26605 2 . ARG 105 105 26605 2 . SER 106 106 26605 2 . PRO 107 107 26605 2 . VAL 108 108 26605 2 . LEU 109 109 26605 2 . VAL 110 110 26605 2 . PHE 111 111 26605 2 . GLN 112 112 26605 2 . CYS 113 113 26605 2 . ASN 114 114 26605 2 . SER 115 115 26605 2 . ARG 116 116 26605 2 . HIS 117 117 26605 2 . VAL 118 118 26605 2 . ILE 119 119 26605 2 . CYS 120 120 26605 2 . LEU 121 121 26605 2 . ASP 122 122 26605 2 . CYS 123 123 26605 2 . PHE 124 124 26605 2 . HIS 125 125 26605 2 . LEU 126 126 26605 2 . TYR 127 127 26605 2 . CYS 128 128 26605 2 . VAL 129 129 26605 2 . THR 130 130 26605 2 . ARG 131 131 26605 2 . LEU 132 132 26605 2 . ASN 133 133 26605 2 . ASP 134 134 26605 2 . ARG 135 135 26605 2 . GLN 136 136 26605 2 . PHE 137 137 26605 2 . VAL 138 138 26605 2 . HIS 139 139 26605 2 . ASP 140 140 26605 2 . PRO 141 141 26605 2 . GLN 142 142 26605 2 . LEU 143 143 26605 2 . GLY 144 144 26605 2 . TYR 145 145 26605 2 . SER 146 146 26605 2 . LEU 147 147 26605 2 . PRO 148 148 26605 2 . CYS 149 149 26605 2 . VAL 150 150 26605 2 . ALA 151 151 26605 2 . GLY 152 152 26605 2 . CYS 153 153 26605 2 . PRO 154 154 26605 2 . ASN 155 155 26605 2 . SER 156 156 26605 2 . LEU 157 157 26605 2 . ILE 158 158 26605 2 . LYS 159 159 26605 2 . GLU 160 160 26605 2 . LEU 161 161 26605 2 . HIS 162 162 26605 2 . HIS 163 163 26605 2 . PHE 164 164 26605 2 . ARG 165 165 26605 2 . ILE 166 166 26605 2 . LEU 167 167 26605 2 . GLY 168 168 26605 2 . GLU 169 169 26605 2 . GLU 170 170 26605 2 . GLN 171 171 26605 2 . TYR 172 172 26605 2 . ASN 173 173 26605 2 . ARG 174 174 26605 2 . TYR 175 175 26605 2 . GLN 176 176 26605 2 . GLN 177 177 26605 2 . TYR 178 178 26605 2 . GLY 179 179 26605 2 . ALA 180 180 26605 2 . GLU 181 181 26605 2 . GLU 182 182 26605 2 . CYS 183 183 26605 2 . VAL 184 184 26605 2 . LEU 185 185 26605 2 . GLN 186 186 26605 2 . MET 187 187 26605 2 . GLY 188 188 26605 2 . GLY 189 189 26605 2 . VAL 190 190 26605 2 . LEU 191 191 26605 2 . CYS 192 192 26605 2 . PRO 193 193 26605 2 . ARG 194 194 26605 2 . PRO 195 195 26605 2 . GLY 196 196 26605 2 . CYS 197 197 26605 2 . GLY 198 198 26605 2 . ALA 199 199 26605 2 . GLY 200 200 26605 2 . LEU 201 201 26605 2 . LEU 202 202 26605 2 . PRO 203 203 26605 2 . GLU 204 204 26605 2 . PRO 205 205 26605 2 . ASP 206 206 26605 2 . GLN 207 207 26605 2 . ARG 208 208 26605 2 . LYS 209 209 26605 2 . VAL 210 210 26605 2 . THR 211 211 26605 2 . CYS 212 212 26605 2 . GLU 213 213 26605 2 . GLY 214 214 26605 2 . GLY 215 215 26605 2 . ASN 216 216 26605 2 . GLY 217 217 26605 2 . LEU 218 218 26605 2 . GLY 219 219 26605 2 . CYS 220 220 26605 2 . GLY 221 221 26605 2 . PHE 222 222 26605 2 . ALA 223 223 26605 2 . PHE 224 224 26605 2 . CYS 225 225 26605 2 . ARG 226 226 26605 2 . GLU 227 227 26605 2 . CYS 228 228 26605 2 . LYS 229 229 26605 2 . GLU 230 230 26605 2 . ALA 231 231 26605 2 . TYR 232 232 26605 2 . HIS 233 233 26605 2 . GLU 234 234 26605 2 . GLY 235 235 26605 2 . GLU 236 236 26605 2 . CYS 237 237 26605 2 . SER 238 238 26605 2 . ALA 239 239 26605 2 . VAL 240 240 26605 2 . PHE 241 241 26605 2 . GLU 242 242 26605 2 . ALA 243 243 26605 2 . SER 244 244 26605 2 . GLY 245 245 26605 2 . THR 246 246 26605 2 . THR 247 247 26605 2 . THR 248 248 26605 2 . GLN 249 249 26605 2 . ALA 250 250 26605 2 . TYR 251 251 26605 2 . ARG 252 252 26605 2 . VAL 253 253 26605 2 . ASP 254 254 26605 2 . GLU 255 255 26605 2 . ARG 256 256 26605 2 . ALA 257 257 26605 2 . ALA 258 258 26605 2 . GLU 259 259 26605 2 . GLN 260 260 26605 2 . ALA 261 261 26605 2 . ARG 262 262 26605 2 . TRP 263 263 26605 2 . GLU 264 264 26605 2 . ALA 265 265 26605 2 . ALA 266 266 26605 2 . SER 267 267 26605 2 . LYS 268 268 26605 2 . GLU 269 269 26605 2 . THR 270 270 26605 2 . ILE 271 271 26605 2 . LYS 272 272 26605 2 . LYS 273 273 26605 2 . THR 274 274 26605 2 . THR 275 275 26605 2 . LYS 276 276 26605 2 . PRO 277 277 26605 2 . CYS 278 278 26605 2 . PRO 279 279 26605 2 . ARG 280 280 26605 2 . CYS 281 281 26605 2 . HIS 282 282 26605 2 . VAL 283 283 26605 2 . PRO 284 284 26605 2 . VAL 285 285 26605 2 . GLU 286 286 26605 2 . LYS 287 287 26605 2 . ASN 288 288 26605 2 . GLY 289 289 26605 2 . GLY 290 290 26605 2 . CYS 291 291 26605 2 . MET 292 292 26605 2 . HIS 293 293 26605 2 . MET 294 294 26605 2 . LYS 295 295 26605 2 . CYS 296 296 26605 2 . PRO 297 297 26605 2 . GLN 298 298 26605 2 . PRO 299 299 26605 2 . GLN 300 300 26605 2 . CYS 301 301 26605 2 . ARG 302 302 26605 2 . LEU 303 303 26605 2 . GLU 304 304 26605 2 . TRP 305 305 26605 2 . CYS 306 306 26605 2 . TRP 307 307 26605 2 . ASN 308 308 26605 2 . CYS 309 309 26605 2 . GLY 310 310 26605 2 . CYS 311 311 26605 2 . GLU 312 312 26605 2 . TRP 313 313 26605 2 . ASN 314 314 26605 2 . ARG 315 315 26605 2 . VAL 316 316 26605 2 . CYS 317 317 26605 2 . MET 318 318 26605 2 . GLY 319 319 26605 2 . ASP 320 320 26605 2 . HIS 321 321 26605 2 . TRP 322 322 26605 2 . PHE 323 323 26605 2 . ASP 324 324 26605 2 . VAL 325 325 26605 2 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 26605 _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 $parkin_ubiquitin-like_domain_(1-76) . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26605 1 2 2 $parkin_(141-465) . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26605 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 26605 _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 $parkin_ubiquitin-like_domain_(1-76) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet-SUMO . . . 26605 1 2 2 $parkin_(141-465) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet-SUMO . . . 26605 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26605 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'parkin ubiquitin-like domain (1-76)' '[U-99% 13C; U-99% 15N]' . . 1 $parkin_ubiquitin-like_domain_(1-76) . . 200 . . uM . . . . 26605 1 2 'parkin (141-465)' '[U-99% 2H]' . . 2 $parkin_(141-465) . . 300 . . uM . . . . 26605 1 3 HEPES 'natural abundance' . . . . . . 25 . . mM . . . . 26605 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 26605 1 5 TCEP 'natural abundance' . . . . . . 500 . . uM . . . . 26605 1 6 imidazole 'natural abundance' . . . . . . 500 . . uM . . . . 26605 1 7 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 26605 1 8 H2O 'natural abundance' . . . . . . 90 . . % . . . . 26605 1 9 D2O 'natural abundance' . . . . . . 10 . . % . . . . 26605 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 26605 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 26605 1 pH 7.0 . pH 26605 1 pressure 1 . atm 26605 1 temperature 298.15 . K 26605 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 26605 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version 8.2.36 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 26605 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26605 1 'peak picking' 26605 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 26605 _Software.ID 2 _Software.Type . _Software.Name VNMRJ _Software.Version 3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 26605 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26605 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26605 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version 2010.160.15.01 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26605 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26605 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 26605 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 26605 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 26605 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 26605 _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-13C HMQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26605 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 26605 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'Chemical shifts assigned by comparison with free UblD chemical shifts (ID 5500)' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbon' . . . . ppm 0.0 external indirect 0.251449530 . . . . . 26605 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 26605 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26605 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.00325 _Assigned_chem_shift_list.Chem_shift_13C_err 0.000176 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HMQC aliphatic' . . . 26605 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 1 1 MET HE1 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 2 . 1 1 1 1 MET HE2 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 3 . 1 1 1 1 MET HE3 H 1 1.6906 0.00325 . 1 . . . . . 1 MET HE1 . 26605 1 4 . 1 1 1 1 MET CE C 13 17.1021 0.000176 . 1 . . . . . 1 MET CE . 26605 1 5 . 1 1 2 2 ILE HG21 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 6 . 1 1 2 2 ILE HG22 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 7 . 1 1 2 2 ILE HG23 H 1 0.5351 0.00325 . 1 . . . . . 2 ILE HG21 . 26605 1 8 . 1 1 2 2 ILE HD11 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 9 . 1 1 2 2 ILE HD12 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 10 . 1 1 2 2 ILE HD13 H 1 0.6013 0.00325 . 1 . . . . . 2 ILE HD11 . 26605 1 11 . 1 1 2 2 ILE CG2 C 13 17.0009 0.000176 . 1 . . . . . 2 ILE CG2 . 26605 1 12 . 1 1 2 2 ILE CD1 C 13 12.1322 0.000176 . 1 . . . . . 2 ILE CD1 . 26605 1 13 . 1 1 3 3 VAL HG11 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 14 . 1 1 3 3 VAL HG12 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 15 . 1 1 3 3 VAL HG13 H 1 0.6289 0.00325 . 2 . . . . . 3 VAL HG11 . 26605 1 16 . 1 1 3 3 VAL HG21 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 17 . 1 1 3 3 VAL HG22 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 18 . 1 1 3 3 VAL HG23 H 1 0.6052 0.00325 . 2 . . . . . 3 VAL HG21 . 26605 1 19 . 1 1 3 3 VAL CG1 C 13 20.5364 0.000176 . 2 . . . . . 3 VAL CG1 . 26605 1 20 . 1 1 3 3 VAL CG2 C 13 21.7757 0.000176 . 2 . . . . . 3 VAL CG2 . 26605 1 21 . 1 1 17 17 VAL HG11 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 22 . 1 1 17 17 VAL HG12 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 23 . 1 1 17 17 VAL HG13 H 1 0.4910 0.00325 . 2 . . . . . 17 VAL HG11 . 26605 1 24 . 1 1 17 17 VAL CG1 C 13 19.2640 0.000176 . 2 . . . . . 17 VAL CG1 . 26605 1 25 . 1 1 21 21 THR HG21 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 26 . 1 1 21 21 THR HG22 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 27 . 1 1 21 21 THR HG23 H 1 1.3932 0.00325 . 1 . . . . . 21 THR HG21 . 26605 1 28 . 1 1 21 21 THR CG2 C 13 21.7982 0.000176 . 1 . . . . . 21 THR CG2 . 26605 1 29 . 1 1 23 23 ILE HG21 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 30 . 1 1 23 23 ILE HG22 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 31 . 1 1 23 23 ILE HG23 H 1 0.7554 0.00325 . 1 . . . . . 23 ILE HG21 . 26605 1 32 . 1 1 23 23 ILE HD11 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 33 . 1 1 23 23 ILE HD12 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 34 . 1 1 23 23 ILE HD13 H 1 0.6038 0.00325 . 1 . . . . . 23 ILE HD11 . 26605 1 35 . 1 1 23 23 ILE CG2 C 13 17.3599 0.000176 . 1 . . . . . 23 ILE CG2 . 26605 1 36 . 1 1 23 23 ILE CD1 C 13 7.8508 0.000176 . 1 . . . . . 23 ILE CD1 . 26605 1 37 . 1 1 26 26 LEU HD11 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 38 . 1 1 26 26 LEU HD12 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 39 . 1 1 26 26 LEU HD13 H 1 0.6425 0.00325 . 2 . . . . . 26 LEU HD11 . 26605 1 40 . 1 1 26 26 LEU HD21 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 41 . 1 1 26 26 LEU HD22 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 42 . 1 1 26 26 LEU HD23 H 1 0.6507 0.00325 . 2 . . . . . 26 LEU HD21 . 26605 1 43 . 1 1 26 26 LEU CD1 C 13 23.9507 0.000176 . 2 . . . . . 26 LEU CD1 . 26605 1 44 . 1 1 26 26 LEU CD2 C 13 25.2013 0.000176 . 2 . . . . . 26 LEU CD2 . 26605 1 45 . 1 1 29 29 VAL HG11 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 46 . 1 1 29 29 VAL HG12 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 47 . 1 1 29 29 VAL HG13 H 1 1.0266 0.00325 . 2 . . . . . 29 VAL HG11 . 26605 1 48 . 1 1 29 29 VAL HG21 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 49 . 1 1 29 29 VAL HG22 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 50 . 1 1 29 29 VAL HG23 H 1 1.0480 0.00325 . 2 . . . . . 29 VAL HG21 . 26605 1 51 . 1 1 29 29 VAL CG1 C 13 20.7054 0.000176 . 2 . . . . . 29 VAL CG1 . 26605 1 52 . 1 1 29 29 VAL CG2 C 13 22.1342 0.000176 . 2 . . . . . 29 VAL CG2 . 26605 1 53 . 1 1 30 30 VAL HG11 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 54 . 1 1 30 30 VAL HG12 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 55 . 1 1 30 30 VAL HG13 H 1 1.0372 0.00325 . 2 . . . . . 30 VAL HG11 . 26605 1 56 . 1 1 30 30 VAL CG1 C 13 23.2030 0.000176 . 2 . . . . . 30 VAL CG1 . 26605 1 57 . 1 1 31 31 ALA HB1 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 58 . 1 1 31 31 ALA HB2 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 59 . 1 1 31 31 ALA HB3 H 1 1.5572 0.00325 . 1 . . . . . 31 ALA HB1 . 26605 1 60 . 1 1 31 31 ALA CB C 13 19.1619 0.000176 . 1 . . . . . 31 ALA CB . 26605 1 61 . 1 1 38 38 ALA HB1 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 62 . 1 1 38 38 ALA HB2 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 63 . 1 1 38 38 ALA HB3 H 1 1.1698 0.00325 . 1 . . . . . 38 ALA HB1 . 26605 1 64 . 1 1 38 38 ALA CB C 13 18.4552 0.000176 . 1 . . . . . 38 ALA CB . 26605 1 65 . 1 1 44 44 ILE HG21 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 66 . 1 1 44 44 ILE HG22 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 67 . 1 1 44 44 ILE HG23 H 1 0.1490 0.00325 . 1 . . . . . 44 ILE HG21 . 26605 1 68 . 1 1 44 44 ILE HD11 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 69 . 1 1 44 44 ILE HD12 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 70 . 1 1 44 44 ILE HD13 H 1 0.6370 0.00325 . 1 . . . . . 44 ILE HD11 . 26605 1 71 . 1 1 44 44 ILE CG2 C 13 18.0232 0.000176 . 1 . . . . . 44 ILE CG2 . 26605 1 72 . 1 1 44 44 ILE CD1 C 13 11.4506 0.000176 . 1 . . . . . 44 ILE CD1 . 26605 1 73 . 1 1 46 46 ALA HB1 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 74 . 1 1 46 46 ALA HB2 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 75 . 1 1 46 46 ALA HB3 H 1 0.7306 0.00325 . 1 . . . . . 46 ALA HB1 . 26605 1 76 . 1 1 46 46 ALA CB C 13 16.5852 0.000176 . 1 . . . . . 46 ALA CB . 26605 1 77 . 1 1 50 50 LEU HD11 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 78 . 1 1 50 50 LEU HD12 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 79 . 1 1 50 50 LEU HD13 H 1 1.0725 0.00325 . 2 . . . . . 50 LEU HD11 . 26605 1 80 . 1 1 50 50 LEU HD21 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 81 . 1 1 50 50 LEU HD22 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 82 . 1 1 50 50 LEU HD23 H 1 1.2666 0.00325 . 2 . . . . . 50 LEU HD21 . 26605 1 83 . 1 1 50 50 LEU CD1 C 13 25.3379 0.000176 . 2 . . . . . 50 LEU CD1 . 26605 1 84 . 1 1 50 50 LEU CD2 C 13 21.8451 0.000176 . 2 . . . . . 50 LEU CD2 . 26605 1 85 . 1 1 55 55 THR HG21 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 86 . 1 1 55 55 THR HG22 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 87 . 1 1 55 55 THR HG23 H 1 1.1796 0.00325 . 1 . . . . . 55 THR HG1 . 26605 1 88 . 1 1 55 55 THR CG2 C 13 22.0351 0.000176 . 1 . . . . . 55 THR CG2 . 26605 1 89 . 1 1 61 61 LEU HD11 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 90 . 1 1 61 61 LEU HD12 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 91 . 1 1 61 61 LEU HD13 H 1 -0.2358 0.00325 . 2 . . . . . 61 LEU HD11 . 26605 1 92 . 1 1 61 61 LEU HD21 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 93 . 1 1 61 61 LEU HD22 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 94 . 1 1 61 61 LEU HD23 H 1 0.4231 0.00325 . 2 . . . . . 61 LEU HD21 . 26605 1 95 . 1 1 61 61 LEU CD1 C 13 22.7327 0.000176 . 2 . . . . . 61 LEU CD1 . 26605 1 96 . 1 1 61 61 LEU CD2 C 13 25.2895 0.000176 . 2 . . . . . 61 LEU CD2 . 26605 1 97 . 1 1 66 66 ILE HG21 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 98 . 1 1 66 66 ILE HG22 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 99 . 1 1 66 66 ILE HG23 H 1 0.7220 0.00325 . 1 . . . . . 66 ILE HG21 . 26605 1 100 . 1 1 66 66 ILE HD11 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 101 . 1 1 66 66 ILE HD12 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 102 . 1 1 66 66 ILE HD13 H 1 0.9240 0.00325 . 1 . . . . . 66 ILE HD11 . 26605 1 103 . 1 1 66 66 ILE CG2 C 13 18.1733 0.000176 . 1 . . . . . 66 ILE CG2 . 26605 1 104 . 1 1 66 66 ILE CD1 C 13 13.8642 0.000176 . 1 . . . . . 66 ILE CD1 . 26605 1 105 . 1 1 69 69 ILE HG21 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 106 . 1 1 69 69 ILE HG22 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 107 . 1 1 69 69 ILE HG23 H 1 0.9736 0.00325 . 1 . . . . . 69 ILE HG21 . 26605 1 108 . 1 1 69 69 ILE HD11 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 109 . 1 1 69 69 ILE HD12 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 110 . 1 1 69 69 ILE HD13 H 1 0.6802 0.00325 . 1 . . . . . 69 ILE HD11 . 26605 1 111 . 1 1 69 69 ILE CG2 C 13 19.3616 0.000176 . 1 . . . . . 69 ILE CG2 . 26605 1 112 . 1 1 69 69 ILE CD1 C 13 13.2269 0.000176 . 1 . . . . . 69 ILE CD1 . 26605 1 113 . 1 1 70 70 VAL HG11 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 114 . 1 1 70 70 VAL HG12 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 115 . 1 1 70 70 VAL HG13 H 1 0.3811 0.00325 . 2 . . . . . 70 VAL HG11 . 26605 1 116 . 1 1 70 70 VAL HG21 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 117 . 1 1 70 70 VAL HG22 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 118 . 1 1 70 70 VAL HG23 H 1 0.4254 0.00325 . 2 . . . . . 70 VAL HG21 . 26605 1 119 . 1 1 70 70 VAL CG1 C 13 20.6820 0.000176 . 2 . . . . . 70 VAL CG1 . 26605 1 120 . 1 1 70 70 VAL CG2 C 13 22.5341 0.000176 . 2 . . . . . 70 VAL CG2 . 26605 1 stop_ save_