data_51525 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51525 _Entry.Title ; BARD1 Ser-141-216: complex with bubDNA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-07-20 _Entry.Accession_date 2022-07-20 _Entry.Last_release_date 2022-07-20 _Entry.Original_release_date 2022-07-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.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 Samuel Witus . R. . . 51525 2 Lisa Tuttle . M. . 0000-0001-8889-232X 51525 3 Alex Zelter . . . . 51525 4 Klaiten Kermoade . E. . . 51525 5 Damien Wilburn . B. . . 51525 6 Weixing Zhao . . . . 51525 7 Trisha Davis . N. . . 51525 8 Peter Brzovic . S. . . 51525 9 Rachel Klevit . E. . . 51525 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51525 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 48 51525 '1H chemical shifts' 48 51525 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-08-18 2022-07-20 update BMRB 'update entry citation' 51525 1 . . 2023-04-17 2022-07-20 original author 'original release' 51525 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51523 'BARD1 Ser-141-216: apo form' 51525 BMRB 51524 'BARD1 Ser-141-216: complex with dsDNA' 51525 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51525 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37305927 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; BRCA1/BARD1 intrinsically disordered regions facilitate chromatin recruitment and ubiquitylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'EMBO J.' _Citation.Journal_name_full 'The EMBO journal' _Citation.Journal_volume 42 _Citation.Journal_issue 15 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1460-2075 _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 e113565 _Citation.Page_last e113565 _Citation.Year 2023 _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 Samuel Witus S. R. . . 51525 1 2 Lisa Tuttle L. M. . . 51525 1 3 Wenjing Li W. . . . 51525 1 4 Alex Zelter A. . . . 51525 1 5 Meiling Wang M. . . . 51525 1 6 Klaiten Kermoade K. E. . . 51525 1 7 Damien Wilburn D. B. . . 51525 1 8 Trisha Davis T. N. . . 51525 1 9 Peter Brzovic P. S. . . 51525 1 10 Weixing Zhao W. . . . 51525 1 11 Rachel Klevit R. E. . . 51525 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'BRCA1, BARD1, IDR, DNA damage repair' 51525 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51525 _Assembly.ID 1 _Assembly.Name 'BARD1 Ser-141-216 complex with bubDNA' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 'BARD1 Ser-141-216' 1 $entity_1 . . yes native yes no . . . 51525 1 2 'bubDNA, chain 1' 2 $entity_2 . . no native yes no . . . 51525 1 3 'bubDNA, chain 2' 3 $entity_3 . . no native yes no . . . 51525 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51525 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNSIKMWFSPRSKKVRYVVS KASVQTQPAIKKDASAQQDS YEFVSPSPPADVSERAKKAS ARSGKKQKKKTLAEINQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 77 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _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 1 140 SER . 51525 1 2 141 ASN . 51525 1 3 142 SER . 51525 1 4 143 ILE . 51525 1 5 144 LYS . 51525 1 6 145 MET . 51525 1 7 146 TRP . 51525 1 8 147 PHE . 51525 1 9 148 SER . 51525 1 10 149 PRO . 51525 1 11 150 ARG . 51525 1 12 151 SER . 51525 1 13 152 LYS . 51525 1 14 153 LYS . 51525 1 15 154 VAL . 51525 1 16 155 ARG . 51525 1 17 156 TYR . 51525 1 18 157 VAL . 51525 1 19 158 VAL . 51525 1 20 159 SER . 51525 1 21 160 LYS . 51525 1 22 161 ALA . 51525 1 23 162 SER . 51525 1 24 163 VAL . 51525 1 25 164 GLN . 51525 1 26 165 THR . 51525 1 27 166 GLN . 51525 1 28 167 PRO . 51525 1 29 168 ALA . 51525 1 30 169 ILE . 51525 1 31 170 LYS . 51525 1 32 171 LYS . 51525 1 33 172 ASP . 51525 1 34 173 ALA . 51525 1 35 174 SER . 51525 1 36 175 ALA . 51525 1 37 176 GLN . 51525 1 38 177 GLN . 51525 1 39 178 ASP . 51525 1 40 179 SER . 51525 1 41 180 TYR . 51525 1 42 181 GLU . 51525 1 43 182 PHE . 51525 1 44 183 VAL . 51525 1 45 184 SER . 51525 1 46 185 PRO . 51525 1 47 186 SER . 51525 1 48 187 PRO . 51525 1 49 188 PRO . 51525 1 50 189 ALA . 51525 1 51 190 ASP . 51525 1 52 191 VAL . 51525 1 53 192 SER . 51525 1 54 193 GLU . 51525 1 55 194 ARG . 51525 1 56 195 ALA . 51525 1 57 196 LYS . 51525 1 58 197 LYS . 51525 1 59 198 ALA . 51525 1 60 199 SER . 51525 1 61 200 ALA . 51525 1 62 201 ARG . 51525 1 63 202 SER . 51525 1 64 203 GLY . 51525 1 65 204 LYS . 51525 1 66 205 LYS . 51525 1 67 206 GLN . 51525 1 68 207 LYS . 51525 1 69 208 LYS . 51525 1 70 209 LYS . 51525 1 71 210 THR . 51525 1 72 211 LEU . 51525 1 73 212 ALA . 51525 1 74 213 GLU . 51525 1 75 214 ILE . 51525 1 76 215 ASN . 51525 1 77 216 GLN . 51525 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 . SER 1 1 51525 1 . ASN 2 2 51525 1 . SER 3 3 51525 1 . ILE 4 4 51525 1 . LYS 5 5 51525 1 . MET 6 6 51525 1 . TRP 7 7 51525 1 . PHE 8 8 51525 1 . SER 9 9 51525 1 . PRO 10 10 51525 1 . ARG 11 11 51525 1 . SER 12 12 51525 1 . LYS 13 13 51525 1 . LYS 14 14 51525 1 . VAL 15 15 51525 1 . ARG 16 16 51525 1 . TYR 17 17 51525 1 . VAL 18 18 51525 1 . VAL 19 19 51525 1 . SER 20 20 51525 1 . LYS 21 21 51525 1 . ALA 22 22 51525 1 . SER 23 23 51525 1 . VAL 24 24 51525 1 . GLN 25 25 51525 1 . THR 26 26 51525 1 . GLN 27 27 51525 1 . PRO 28 28 51525 1 . ALA 29 29 51525 1 . ILE 30 30 51525 1 . LYS 31 31 51525 1 . LYS 32 32 51525 1 . ASP 33 33 51525 1 . ALA 34 34 51525 1 . SER 35 35 51525 1 . ALA 36 36 51525 1 . GLN 37 37 51525 1 . GLN 38 38 51525 1 . ASP 39 39 51525 1 . SER 40 40 51525 1 . TYR 41 41 51525 1 . GLU 42 42 51525 1 . PHE 43 43 51525 1 . VAL 44 44 51525 1 . SER 45 45 51525 1 . PRO 46 46 51525 1 . SER 47 47 51525 1 . PRO 48 48 51525 1 . PRO 49 49 51525 1 . ALA 50 50 51525 1 . ASP 51 51 51525 1 . VAL 52 52 51525 1 . SER 53 53 51525 1 . GLU 54 54 51525 1 . ARG 55 55 51525 1 . ALA 56 56 51525 1 . LYS 57 57 51525 1 . LYS 58 58 51525 1 . ALA 59 59 51525 1 . SER 60 60 51525 1 . ALA 61 61 51525 1 . ARG 62 62 51525 1 . SER 63 63 51525 1 . GLY 64 64 51525 1 . LYS 65 65 51525 1 . LYS 66 66 51525 1 . GLN 67 67 51525 1 . LYS 68 68 51525 1 . LYS 69 69 51525 1 . LYS 70 70 51525 1 . THR 71 71 51525 1 . LEU 72 72 51525 1 . ALA 73 73 51525 1 . GLU 74 74 51525 1 . ILE 75 75 51525 1 . ASN 76 76 51525 1 . GLN 77 77 51525 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51525 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CCTACGACGCCTGGCTCTTT CCCGCAATTGTGTACC ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _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 . DC . 51525 2 2 . DC . 51525 2 3 . DT . 51525 2 4 . DA . 51525 2 5 . DC . 51525 2 6 . DG . 51525 2 7 . DA . 51525 2 8 . DC . 51525 2 9 . DG . 51525 2 10 . DC . 51525 2 11 . DC . 51525 2 12 . DT . 51525 2 13 . DG . 51525 2 14 . DG . 51525 2 15 . DC . 51525 2 16 . DT . 51525 2 17 . DC . 51525 2 18 . DT . 51525 2 19 . DT . 51525 2 20 . DT . 51525 2 21 . DC . 51525 2 22 . DC . 51525 2 23 . DC . 51525 2 24 . DG . 51525 2 25 . DC . 51525 2 26 . DA . 51525 2 27 . DA . 51525 2 28 . DT . 51525 2 29 . DT . 51525 2 30 . DG . 51525 2 31 . DT . 51525 2 32 . DG . 51525 2 33 . DT . 51525 2 34 . DA . 51525 2 35 . DC . 51525 2 36 . DC . 51525 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 . DC 1 1 51525 2 . DC 2 2 51525 2 . DT 3 3 51525 2 . DA 4 4 51525 2 . DC 5 5 51525 2 . DG 6 6 51525 2 . DA 7 7 51525 2 . DC 8 8 51525 2 . DG 9 9 51525 2 . DC 10 10 51525 2 . DC 11 11 51525 2 . DT 12 12 51525 2 . DG 13 13 51525 2 . DG 14 14 51525 2 . DC 15 15 51525 2 . DT 16 16 51525 2 . DC 17 17 51525 2 . DT 18 18 51525 2 . DT 19 19 51525 2 . DT 20 20 51525 2 . DC 21 21 51525 2 . DC 22 22 51525 2 . DC 23 23 51525 2 . DG 24 24 51525 2 . DC 25 25 51525 2 . DA 26 26 51525 2 . DA 27 27 51525 2 . DT 28 28 51525 2 . DT 29 29 51525 2 . DG 30 30 51525 2 . DT 31 31 51525 2 . DG 32 32 51525 2 . DT 33 33 51525 2 . DA 34 34 51525 2 . DC 35 35 51525 2 . DC 36 36 51525 2 stop_ save_ save_entity_3 _Entity.Sf_category entity _Entity.Sf_framecode entity_3 _Entity.Entry_ID 51525 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name entity_3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGTACACAATTGCGCTGGTA CCCCAGGCGTCGTAGG ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . DG . 51525 3 2 . DG . 51525 3 3 . DT . 51525 3 4 . DA . 51525 3 5 . DC . 51525 3 6 . DA . 51525 3 7 . DC . 51525 3 8 . DA . 51525 3 9 . DA . 51525 3 10 . DT . 51525 3 11 . DT . 51525 3 12 . DG . 51525 3 13 . DC . 51525 3 14 . DG . 51525 3 15 . DC . 51525 3 16 . DT . 51525 3 17 . DG . 51525 3 18 . DG . 51525 3 19 . DT . 51525 3 20 . DA . 51525 3 21 . DC . 51525 3 22 . DC . 51525 3 23 . DC . 51525 3 24 . DC . 51525 3 25 . DA . 51525 3 26 . DG . 51525 3 27 . DG . 51525 3 28 . DC . 51525 3 29 . DG . 51525 3 30 . DT . 51525 3 31 . DC . 51525 3 32 . DG . 51525 3 33 . DT . 51525 3 34 . DA . 51525 3 35 . DG . 51525 3 36 . DG . 51525 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 . DG 1 1 51525 3 . DG 2 2 51525 3 . DT 3 3 51525 3 . DA 4 4 51525 3 . DC 5 5 51525 3 . DA 6 6 51525 3 . DC 7 7 51525 3 . DA 8 8 51525 3 . DA 9 9 51525 3 . DT 10 10 51525 3 . DT 11 11 51525 3 . DG 12 12 51525 3 . DC 13 13 51525 3 . DG 14 14 51525 3 . DC 15 15 51525 3 . DT 16 16 51525 3 . DG 17 17 51525 3 . DG 18 18 51525 3 . DT 19 19 51525 3 . DA 20 20 51525 3 . DC 21 21 51525 3 . DC 22 22 51525 3 . DC 23 23 51525 3 . DC 24 24 51525 3 . DA 25 25 51525 3 . DG 26 26 51525 3 . DG 27 27 51525 3 . DC 28 28 51525 3 . DG 29 29 51525 3 . DT 30 30 51525 3 . DC 31 31 51525 3 . DG 32 32 51525 3 . DT 33 33 51525 3 . DA 34 34 51525 3 . DG 35 35 51525 3 . DG 36 36 51525 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51525 _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 . . . . . . . . . . . . . 51525 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51525 1 3 3 $entity_3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51525 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51525 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28 . . . 51525 1 2 2 $entity_2 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 51525 1 3 3 $entity_3 . 'obtained from a vendor' . . . . . . . . . plasmid . . . . . . 51525 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51525 _Sample.ID 1 _Sample.Name '13C,15N BARD1 Ser-141-216 complex with bubDNA' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 'BARD1 Ser-141-216' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 150 . . uM . . . . 51525 1 2 D2O '[U-100% 2H]' . . . . . . 7 . . % . . . . 51525 1 3 MOPS-NaOH 'natural abundance' . . . . . . 25 . . mM . . . . 51525 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51525 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 51525 1 6 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 51525 1 7 bubDNA-top 'natural abundance' . . 2 $entity_2 . . 150 . . uM . . . . 51525 1 8 bubDNA-bottom 'natural abundance' . . 3 $entity_3 . . 150 . . uM . . . . 51525 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 51525 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'MOPS pH 7' _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 51525 1 pH 7.0 . pH 51525 1 pressure 1 . atm 51525 1 temperature 298 . K 51525 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51525 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51525 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51525 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version '9.6 rev 2018.143.16.03' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51525 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51525 _Software.ID 3 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b20 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51525 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 51525 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 800MHz _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51525 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51525 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51525 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51525 1 4 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51525 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 51525 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 C 13 water protons . . . . ppm 0 internal indirect . . . . . . 51525 1 H 1 water protons . . . . ppm 0 internal direct 1 . . . . . 51525 1 N 15 water protons . . . . ppm 0 internal indirect . . . . . . 51525 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 51525 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BARD1_S141-216 complex with dsDNA, backbone assignments' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51525 1 2 '2D 1H-13C HSQC' . . . 51525 1 3 '3D HNCACB' . . . 51525 1 4 '3D CBCACONH' . . . 51525 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51525 1 3 $software_3 . . 51525 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 7 7 TRP HE1 H 1 9.661 0.01 . 1 . . . . . 146 W HE1 . 51525 1 2 . 1 . 1 7 7 TRP NE1 N 15 128.747 0.1 . 1 . . . . . 146 W NE1 . 51525 1 3 . 1 . 1 20 20 SER H H 1 8.362 0.01 . 1 . . . . . 159 S H . 51525 1 4 . 1 . 1 20 20 SER N N 15 119.645 0.1 . 1 . . . . . 159 S N . 51525 1 5 . 1 . 1 22 22 ALA H H 1 8.246 0.01 . 1 . . . . . 161 A H . 51525 1 6 . 1 . 1 22 22 ALA N N 15 124.462 0.1 . 1 . . . . . 161 A N . 51525 1 7 . 1 . 1 23 23 SER H H 1 8.266 0.01 . 1 . . . . . 162 S H . 51525 1 8 . 1 . 1 23 23 SER N N 15 114.974 0.1 . 1 . . . . . 162 S N . 51525 1 9 . 1 . 1 24 24 VAL H H 1 8.066 0.01 . 1 . . . . . 163 V H . 51525 1 10 . 1 . 1 24 24 VAL N N 15 121.357 0.1 . 1 . . . . . 163 V N . 51525 1 11 . 1 . 1 25 25 GLN H H 1 8.455 0.01 . 1 . . . . . 164 Q H . 51525 1 12 . 1 . 1 25 25 GLN N N 15 123.572 0.1 . 1 . . . . . 164 Q N . 51525 1 13 . 1 . 1 26 26 THR H H 1 8.188 0.01 . 1 . . . . . 165 T H . 51525 1 14 . 1 . 1 26 26 THR N N 15 115.991 0.1 . 1 . . . . . 165 T N . 51525 1 15 . 1 . 1 27 27 GLN H H 1 8.382 0.01 . 1 . . . . . 166 Q H . 51525 1 16 . 1 . 1 27 27 GLN N N 15 123.713 0.1 . 1 . . . . . 166 Q N . 51525 1 17 . 1 . 1 29 29 ALA H H 1 8.378 0.01 . 1 . . . . . 168 A H . 51525 1 18 . 1 . 1 29 29 ALA N N 15 124.389 0.1 . 1 . . . . . 168 A N . 51525 1 19 . 1 . 1 30 30 ILE H H 1 8.075 0.01 . 1 . . . . . 169 I H . 51525 1 20 . 1 . 1 30 30 ILE N N 15 120.394 0.1 . 1 . . . . . 169 I N . 51525 1 21 . 1 . 1 31 31 LYS H H 1 8.376 0.01 . 1 . . . . . 170 K H . 51525 1 22 . 1 . 1 31 31 LYS N N 15 126.216 0.1 . 1 . . . . . 170 K N . 51525 1 23 . 1 . 1 33 33 ASP H H 1 8.353 0.01 . 1 . . . . . 172 D H . 51525 1 24 . 1 . 1 33 33 ASP N N 15 121.702 0.1 . 1 . . . . . 172 D N . 51525 1 25 . 1 . 1 34 34 ALA H H 1 8.365 0.01 . 1 . . . . . 173 A H . 51525 1 26 . 1 . 1 34 34 ALA N N 15 125.199 0.1 . 1 . . . . . 173 A N . 51525 1 27 . 1 . 1 35 35 SER H H 1 8.345 0.01 . 1 . . . . . 174 S H . 51525 1 28 . 1 . 1 35 35 SER N N 15 114.713 0.1 . 1 . . . . . 174 S N . 51525 1 29 . 1 . 1 36 36 ALA H H 1 8.115 0.01 . 1 . . . . . 175 A H . 51525 1 30 . 1 . 1 36 36 ALA N N 15 125.425 0.1 . 1 . . . . . 175 A N . 51525 1 31 . 1 . 1 37 37 GLN H H 1 8.235 0.01 . 1 . . . . . 176 Q H . 51525 1 32 . 1 . 1 37 37 GLN N N 15 119.271 0.1 . 1 . . . . . 176 Q N . 51525 1 33 . 1 . 1 38 38 GLN H H 1 8.355 0.01 . 1 . . . . . 177 Q H . 51525 1 34 . 1 . 1 38 38 GLN N N 15 121.350 0.1 . 1 . . . . . 177 Q N . 51525 1 35 . 1 . 1 39 39 ASP H H 1 8.390 0.01 . 1 . . . . . 178 D H . 51525 1 36 . 1 . 1 39 39 ASP N N 15 121.440 0.1 . 1 . . . . . 178 D N . 51525 1 37 . 1 . 1 40 40 SER H H 1 8.113 0.01 . 1 . . . . . 179 S H . 51525 1 38 . 1 . 1 40 40 SER N N 15 115.318 0.1 . 1 . . . . . 179 S N . 51525 1 39 . 1 . 1 41 41 TYR H H 1 8.203 0.01 . 1 . . . . . 180 Y H . 51525 1 40 . 1 . 1 41 41 TYR N N 15 122.154 0.1 . 1 . . . . . 180 Y N . 51525 1 41 . 1 . 1 42 42 GLU H H 1 8.157 0.01 . 1 . . . . . 181 E H . 51525 1 42 . 1 . 1 42 42 GLU N N 15 121.995 0.1 . 1 . . . . . 181 E N . 51525 1 43 . 1 . 1 43 43 PHE H H 1 8.122 0.01 . 1 . . . . . 182 F H . 51525 1 44 . 1 . 1 43 43 PHE N N 15 121.211 0.1 . 1 . . . . . 182 F N . 51525 1 45 . 1 . 1 44 44 VAL H H 1 7.932 0.01 . 1 . . . . . 183 V H . 51525 1 46 . 1 . 1 44 44 VAL N N 15 123.126 0.1 . 1 . . . . . 183 V N . 51525 1 47 . 1 . 1 45 45 SER H H 1 8.364 0.01 . 1 . . . . . 184 S H . 51525 1 48 . 1 . 1 45 45 SER N N 15 121.452 0.1 . 1 . . . . . 184 S N . 51525 1 49 . 1 . 1 47 47 SER H H 1 8.355 0.01 . 1 . . . . . 186 S H . 51525 1 50 . 1 . 1 47 47 SER N N 15 117.841 0.1 . 1 . . . . . 186 S N . 51525 1 51 . 1 . 1 50 50 ALA H H 1 8.403 0.01 . 1 . . . . . 189 A H . 51525 1 52 . 1 . 1 50 50 ALA N N 15 124.148 0.1 . 1 . . . . . 189 A N . 51525 1 53 . 1 . 1 51 51 ASP H H 1 8.331 0.01 . 1 . . . . . 190 D H . 51525 1 54 . 1 . 1 51 51 ASP N N 15 119.468 0.1 . 1 . . . . . 190 D N . 51525 1 55 . 1 . 1 52 52 VAL H H 1 8.079 0.01 . 1 . . . . . 191 V H . 51525 1 56 . 1 . 1 52 52 VAL N N 15 120.143 0.1 . 1 . . . . . 191 V N . 51525 1 57 . 1 . 1 53 53 SER H H 1 8.377 0.01 . 1 . . . . . 192 S H . 51525 1 58 . 1 . 1 53 53 SER N N 15 118.859 0.1 . 1 . . . . . 192 S N . 51525 1 59 . 1 . 1 54 54 GLU H H 1 8.394 0.01 . 1 . . . . . 193 E H . 51525 1 60 . 1 . 1 54 54 GLU N N 15 122.715 0.1 . 1 . . . . . 193 E N . 51525 1 61 . 1 . 1 55 55 ARG H H 1 8.207 0.01 . 1 . . . . . 194 R H . 51525 1 62 . 1 . 1 55 55 ARG N N 15 121.104 0.1 . 1 . . . . . 194 R N . 51525 1 63 . 1 . 1 56 56 ALA H H 1 8.159 0.01 . 1 . . . . . 195 A H . 51525 1 64 . 1 . 1 56 56 ALA N N 15 124.310 0.1 . 1 . . . . . 195 A N . 51525 1 65 . 1 . 1 57 57 LYS H H 1 8.160 0.01 . 1 . . . . . 196 K H . 51525 1 66 . 1 . 1 57 57 LYS N N 15 120.611 0.1 . 1 . . . . . 196 K N . 51525 1 67 . 1 . 1 58 58 LYS H H 1 8.262 0.01 . 1 . . . . . 197 K H . 51525 1 68 . 1 . 1 58 58 LYS N N 15 122.324 0.1 . 1 . . . . . 197 K N . 51525 1 69 . 1 . 1 59 59 ALA H H 1 8.187 0.01 . 1 . . . . . 198 A H . 51525 1 70 . 1 . 1 59 59 ALA N N 15 124.343 0.1 . 1 . . . . . 198 A N . 51525 1 71 . 1 . 1 60 60 SER H H 1 8.216 0.01 . 1 . . . . . 199 S H . 51525 1 72 . 1 . 1 60 60 SER N N 15 115.095 0.1 . 1 . . . . . 199 S N . 51525 1 73 . 1 . 1 61 61 ALA H H 1 8.307 0.01 . 1 . . . . . 200 A H . 51525 1 74 . 1 . 1 61 61 ALA N N 15 125.969 0.1 . 1 . . . . . 200 A N . 51525 1 75 . 1 . 1 62 62 ARG H H 1 8.266 0.01 . 1 . . . . . 201 R H . 51525 1 76 . 1 . 1 62 62 ARG N N 15 119.619 0.1 . 1 . . . . . 201 R N . 51525 1 77 . 1 . 1 63 63 SER H H 1 8.286 0.01 . 1 . . . . . 202 S H . 51525 1 78 . 1 . 1 63 63 SER N N 15 116.589 0.1 . 1 . . . . . 202 S N . 51525 1 79 . 1 . 1 64 64 GLY H H 1 8.458 0.01 . 1 . . . . . 203 G H . 51525 1 80 . 1 . 1 64 64 GLY N N 15 110.898 0.1 . 1 . . . . . 203 G N . 51525 1 81 . 1 . 1 65 65 LYS H H 1 8.197 0.01 . 1 . . . . . 204 K H . 51525 1 82 . 1 . 1 65 65 LYS N N 15 120.877 0.1 . 1 . . . . . 204 K N . 51525 1 83 . 1 . 1 71 71 THR H H 1 8.253 0.01 . 1 . . . . . 210 T H . 51525 1 84 . 1 . 1 71 71 THR N N 15 116.126 0.1 . 1 . . . . . 210 T N . 51525 1 85 . 1 . 1 72 72 LEU H H 1 8.319 0.01 . 1 . . . . . 211 L H . 51525 1 86 . 1 . 1 72 72 LEU N N 15 124.467 0.1 . 1 . . . . . 211 L N . 51525 1 87 . 1 . 1 73 73 ALA H H 1 8.206 0.01 . 1 . . . . . 212 A H . 51525 1 88 . 1 . 1 73 73 ALA N N 15 124.029 0.1 . 1 . . . . . 212 A N . 51525 1 89 . 1 . 1 74 74 GLU H H 1 8.200 0.01 . 1 . . . . . 213 E H . 51525 1 90 . 1 . 1 74 74 GLU N N 15 119.670 0.1 . 1 . . . . . 213 E N . 51525 1 91 . 1 . 1 75 75 ILE H H 1 8.069 0.01 . 1 . . . . . 214 I H . 51525 1 92 . 1 . 1 75 75 ILE N N 15 120.896 0.1 . 1 . . . . . 214 I N . 51525 1 93 . 1 . 1 76 76 ASN H H 1 8.441 0.01 . 1 . . . . . 215 N H . 51525 1 94 . 1 . 1 76 76 ASN N N 15 122.504 0.1 . 1 . . . . . 215 N N . 51525 1 95 . 1 . 1 77 77 GLN H H 1 7.900 0.01 . 1 . . . . . 216 Q H . 51525 1 96 . 1 . 1 77 77 GLN N N 15 125.571 0.1 . 1 . . . . . 216 Q N . 51525 1 stop_ save_