data_25894 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shift assignments for PARP-1 F1F2F3 domains in complex with PARP-1 WGR domain and a DNA single-strand break ; _BMRB_accession_number 25894 _BMRB_flat_file_name bmr25894.str _Entry_type original _Submission_date 2015-10-08 _Accession_date 2015-10-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Neuhaus David . . 2 Eustermann Sebastian . . 3 Yang Ji-Chun . . 4 Wu Wing-Fung . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 444 "15N chemical shifts" 444 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-07 update author 'update entry title, etc.' 2016-07-22 update BMRB 'update entry citation' 2015-11-25 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25888 'F1F2-DNA complex' 25889 'F1F2 free' 25890 'DNA free' 25891 'F1F2F3-DNA complex' 25892 'F1F2F3 free' 25893 'F3 free' 25895 'WGR free' stop_ _Original_release_date 2015-11-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural basis of detection and signaling of DNA single-strand breaks by human PARP 1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26626479 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Eustermann Sebastian . . 2 Wu Wing-Fung . . 3 Langelier Marie-France . . 4 Yang Ji-Chun . . 5 Easton Laura E. . 6 Riccio Amanda . . 7 Pascal John M. . 8 Neuhaus David . . stop_ _Journal_abbreviation 'Mol. Cell' _Journal_volume 60 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 742 _Page_last 754 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_f1f2f3_wga_dna_complex _Saveframe_category molecular_system _Mol_system_name PARP-1_F1F2F3-WGR-DNA_complex _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label PARP-1_1-362 $PARP-1_1-362 PARP-1_525-645 $PARP-1_525-645 'DNA (45-MER)' $DNA_(45-MER) ZN1 $entity_ZN ZN2 $entity_ZN ZN3 $entity_ZN stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PARP-1_1-362 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARP-1_1-362 _Molecular_mass 24106.734 _Mol_thiol_state 'free and other bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 362 _Mol_residue_sequence ; MAESSDKLYRVEYAKSGRAS CKKCSESIPKDSLRMAIMVQ SPMFDGKVPHWYHFSCFWKV GHSIRHPDVEVDGFSELRWD DQQKVKKTAEAGGVTGKGQD GIGSKAEKTLGDFAAEYAKS NRSTCKGCMEKIEKGQVRLS KKMVDPEKPQLGMIDRWYHP GCFVKNREELGFRPEYSASQ LKGFSLLATEDKEALKKQLP GVKSEGKRKGDEVDGVDEVA KKKSKKEKDKDSKLEKALKA QNDLIWNIKDELKKVCSTND LKELLIFNKQQVPSGESAIL DRVADGMVFGALLPCEECSG QLVFKSDAYYCTGDVTAWTK CMVKTQTPNRKEWVTPKEFR EISYLKKLKVKKQDRIFPPE TS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 ALA 3 3 GLU 4 4 SER 5 5 SER 6 6 ASP 7 7 LYS 8 8 LEU 9 9 TYR 10 10 ARG 11 11 VAL 12 12 GLU 13 13 TYR 14 14 ALA 15 15 LYS 16 16 SER 17 17 GLY 18 18 ARG 19 19 ALA 20 20 SER 21 21 CYS 22 22 LYS 23 23 LYS 24 24 CYS 25 25 SER 26 26 GLU 27 27 SER 28 28 ILE 29 29 PRO 30 30 LYS 31 31 ASP 32 32 SER 33 33 LEU 34 34 ARG 35 35 MET 36 36 ALA 37 37 ILE 38 38 MET 39 39 VAL 40 40 GLN 41 41 SER 42 42 PRO 43 43 MET 44 44 PHE 45 45 ASP 46 46 GLY 47 47 LYS 48 48 VAL 49 49 PRO 50 50 HIS 51 51 TRP 52 52 TYR 53 53 HIS 54 54 PHE 55 55 SER 56 56 CYS 57 57 PHE 58 58 TRP 59 59 LYS 60 60 VAL 61 61 GLY 62 62 HIS 63 63 SER 64 64 ILE 65 65 ARG 66 66 HIS 67 67 PRO 68 68 ASP 69 69 VAL 70 70 GLU 71 71 VAL 72 72 ASP 73 73 GLY 74 74 PHE 75 75 SER 76 76 GLU 77 77 LEU 78 78 ARG 79 79 TRP 80 80 ASP 81 81 ASP 82 82 GLN 83 83 GLN 84 84 LYS 85 85 VAL 86 86 LYS 87 87 LYS 88 88 THR 89 89 ALA 90 90 GLU 91 91 ALA 92 92 GLY 93 93 GLY 94 94 VAL 95 95 THR 96 96 GLY 97 97 LYS 98 98 GLY 99 99 GLN 100 100 ASP 101 101 GLY 102 102 ILE 103 103 GLY 104 104 SER 105 105 LYS 106 106 ALA 107 107 GLU 108 108 LYS 109 109 THR 110 110 LEU 111 111 GLY 112 112 ASP 113 113 PHE 114 114 ALA 115 115 ALA 116 116 GLU 117 117 TYR 118 118 ALA 119 119 LYS 120 120 SER 121 121 ASN 122 122 ARG 123 123 SER 124 124 THR 125 125 CYS 126 126 LYS 127 127 GLY 128 128 CYS 129 129 MET 130 130 GLU 131 131 LYS 132 132 ILE 133 133 GLU 134 134 LYS 135 135 GLY 136 136 GLN 137 137 VAL 138 138 ARG 139 139 LEU 140 140 SER 141 141 LYS 142 142 LYS 143 143 MET 144 144 VAL 145 145 ASP 146 146 PRO 147 147 GLU 148 148 LYS 149 149 PRO 150 150 GLN 151 151 LEU 152 152 GLY 153 153 MET 154 154 ILE 155 155 ASP 156 156 ARG 157 157 TRP 158 158 TYR 159 159 HIS 160 160 PRO 161 161 GLY 162 162 CYS 163 163 PHE 164 164 VAL 165 165 LYS 166 166 ASN 167 167 ARG 168 168 GLU 169 169 GLU 170 170 LEU 171 171 GLY 172 172 PHE 173 173 ARG 174 174 PRO 175 175 GLU 176 176 TYR 177 177 SER 178 178 ALA 179 179 SER 180 180 GLN 181 181 LEU 182 182 LYS 183 183 GLY 184 184 PHE 185 185 SER 186 186 LEU 187 187 LEU 188 188 ALA 189 189 THR 190 190 GLU 191 191 ASP 192 192 LYS 193 193 GLU 194 194 ALA 195 195 LEU 196 196 LYS 197 197 LYS 198 198 GLN 199 199 LEU 200 200 PRO 201 201 GLY 202 202 VAL 203 203 LYS 204 204 SER 205 205 GLU 206 206 GLY 207 207 LYS 208 208 ARG 209 209 LYS 210 210 GLY 211 211 ASP 212 212 GLU 213 213 VAL 214 214 ASP 215 215 GLY 216 216 VAL 217 217 ASP 218 218 GLU 219 219 VAL 220 220 ALA 221 221 LYS 222 222 LYS 223 223 LYS 224 224 SER 225 225 LYS 226 226 LYS 227 227 GLU 228 228 LYS 229 229 ASP 230 230 LYS 231 231 ASP 232 232 SER 233 233 LYS 234 234 LEU 235 235 GLU 236 236 LYS 237 237 ALA 238 238 LEU 239 239 LYS 240 240 ALA 241 241 GLN 242 242 ASN 243 243 ASP 244 244 LEU 245 245 ILE 246 246 TRP 247 247 ASN 248 248 ILE 249 249 LYS 250 250 ASP 251 251 GLU 252 252 LEU 253 253 LYS 254 254 LYS 255 255 VAL 256 256 CYS 257 257 SER 258 258 THR 259 259 ASN 260 260 ASP 261 261 LEU 262 262 LYS 263 263 GLU 264 264 LEU 265 265 LEU 266 266 ILE 267 267 PHE 268 268 ASN 269 269 LYS 270 270 GLN 271 271 GLN 272 272 VAL 273 273 PRO 274 274 SER 275 275 GLY 276 276 GLU 277 277 SER 278 278 ALA 279 279 ILE 280 280 LEU 281 281 ASP 282 282 ARG 283 283 VAL 284 284 ALA 285 285 ASP 286 286 GLY 287 287 MET 288 288 VAL 289 289 PHE 290 290 GLY 291 291 ALA 292 292 LEU 293 293 LEU 294 294 PRO 295 295 CYS 296 296 GLU 297 297 GLU 298 298 CYS 299 299 SER 300 300 GLY 301 301 GLN 302 302 LEU 303 303 VAL 304 304 PHE 305 305 LYS 306 306 SER 307 307 ASP 308 308 ALA 309 309 TYR 310 310 TYR 311 311 CYS 312 312 THR 313 313 GLY 314 314 ASP 315 315 VAL 316 316 THR 317 317 ALA 318 318 TRP 319 319 THR 320 320 LYS 321 321 CYS 322 322 MET 323 323 VAL 324 324 LYS 325 325 THR 326 326 GLN 327 327 THR 328 328 PRO 329 329 ASN 330 330 ARG 331 331 LYS 332 332 GLU 333 333 TRP 334 334 VAL 335 335 THR 336 336 PRO 337 337 LYS 338 338 GLU 339 339 PHE 340 340 ARG 341 341 GLU 342 342 ILE 343 343 SER 344 344 TYR 345 345 LEU 346 346 LYS 347 347 LYS 348 348 LEU 349 349 LYS 350 350 VAL 351 351 LYS 352 352 LYS 353 353 GLN 354 354 ASP 355 355 ARG 356 356 ILE 357 357 PHE 358 358 PRO 359 359 PRO 360 360 GLU 361 361 THR 362 362 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_PARP-1_525-645 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PARP-1_525-645 _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 127 _Mol_residue_sequence ; MKLTLKGGAAVDPDSGLEHS AHVLEKGGKVFSATLGLVDI VKGTNSYYKLQLLEDDKENR YWIFRSWGRVGTVIGSNKLE QMPSKEDAIEHFMKLYEEKT GNAWHSKNFTKYPKKFYPLE IDYGQDE ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 523 MET 2 524 LYS 3 525 LEU 4 526 THR 5 527 LEU 6 528 LYS 7 529 GLY 8 530 GLY 9 531 ALA 10 532 ALA 11 533 VAL 12 534 ASP 13 535 PRO 14 536 ASP 15 537 SER 16 538 GLY 17 539 LEU 18 540 GLU 19 541 HIS 20 542 SER 21 543 ALA 22 544 HIS 23 545 VAL 24 546 LEU 25 547 GLU 26 548 LYS 27 549 GLY 28 550 GLY 29 551 LYS 30 552 VAL 31 553 PHE 32 554 SER 33 555 ALA 34 556 THR 35 557 LEU 36 558 GLY 37 559 LEU 38 560 VAL 39 561 ASP 40 562 ILE 41 563 VAL 42 564 LYS 43 565 GLY 44 566 THR 45 567 ASN 46 568 SER 47 569 TYR 48 570 TYR 49 571 LYS 50 572 LEU 51 573 GLN 52 574 LEU 53 575 LEU 54 576 GLU 55 577 ASP 56 578 ASP 57 579 LYS 58 580 GLU 59 581 ASN 60 582 ARG 61 583 TYR 62 584 TRP 63 585 ILE 64 586 PHE 65 587 ARG 66 588 SER 67 589 TRP 68 590 GLY 69 591 ARG 70 592 VAL 71 593 GLY 72 594 THR 73 595 VAL 74 596 ILE 75 597 GLY 76 598 SER 77 599 ASN 78 600 LYS 79 601 LEU 80 602 GLU 81 603 GLN 82 604 MET 83 605 PRO 84 606 SER 85 607 LYS 86 608 GLU 87 609 ASP 88 610 ALA 89 611 ILE 90 612 GLU 91 613 HIS 92 614 PHE 93 615 MET 94 616 LYS 95 617 LEU 96 618 TYR 97 619 GLU 98 620 GLU 99 621 LYS 100 622 THR 101 623 GLY 102 624 ASN 103 625 ALA 104 626 TRP 105 627 HIS 106 628 SER 107 629 LYS 108 630 ASN 109 631 PHE 110 632 THR 111 633 LYS 112 634 TYR 113 635 PRO 114 636 LYS 115 637 LYS 116 638 PHE 117 639 TYR 118 640 PRO 119 641 LEU 120 642 GLU 121 643 ILE 122 644 ASP 123 645 TYR 124 646 GLY 125 647 GLN 126 648 ASP 127 649 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_DNA_(45-MER) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class DNA _Name_common DNA_(45-MER) _Molecular_mass 13871.971 _Mol_thiol_state 'not present' _Details . _Residue_count 45 _Mol_residue_sequence ; GCTGGCTTCGTAAGAAGCCA GCTCGCGGTCAGCTTGCTGA CCGCG ; loop_ _Residue_seq_code _Residue_label 1 DG 2 DC 3 DT 4 DG 5 DG 6 DC 7 DT 8 DT 9 DC 10 DG 11 DT 12 DA 13 DA 14 DG 15 DA 16 DA 17 DG 18 DC 19 DC 20 DA 21 DG 22 DC 23 DT 24 DC 25 DG 26 DC 27 DG 28 DG 29 DT 30 DC 31 DA 32 DG 33 DC 34 DT 35 DT 36 DG 37 DC 38 DT 39 DG 40 DA 41 DC 42 DC 43 DG 44 DC 45 DG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'ZINC ION' _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PARP-1_1-362 Human 9606 Eukaryota Metazoa . . $PARP-1_525-645 Human 9606 Eukaryota Metazoa . . $DNA_(45-MER) . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $PARP-1_1-362 'recombinant technology' . . . BL21 DE3 Pet13 $PARP-1_525-645 'recombinant technology' . . . BL21 DE3 Pet13 $DNA_(45-MER) 'chemical synthesis' . . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; PARP-1 F1F2F3, PARP-1 WGR, DNA ternary complex. F1F2F3 was sortase ligated (N.B. additional residues LPETGG inserted between residues 214 and 215; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-214 (and LPET of insertion): uniform [2H,15N,13C] Labelling for residues 215-362 (and GG of insertion): natural abundance ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP-1_1-362 0.2 mM '[U-13C; U-15N; U-2H]-1_214, [natural abundance]-215_362' $PARP-1_525-645 0.2 mM 'natural abundance' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] 'sodium chloride' 200 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; PARP-1 F1F2F3, PARP-1 WGR, DNA ternary complex. F1F2F3 was sortase ligated (N.B. additional residues LPETGG inserted between residues 214 and 215; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-214 (and LPET of insertion): natural abundance Labelling for residues 215-362 (and GG of insertion): uniform [2H,15N,13C] ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP-1_1-362 0.2 mM '[natural abundance]-1_214, [U-13C; U-15N; U-2H]-215_362' $PARP-1_525-645 0.2 mM 'natural abundance' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] 'sodium chloride' 200 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details ; PARP-1 F1F2F3, PARP-1 WGR, DNA ternary complex. F1F2F3 natural abundance, WGR 15N,13C,2H labelled ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PARP-1_1-362 0.2 mM 'natural abundance' $PARP-1_525-645 0.2 mM '[U-13C; U-15N; U-2H]' $DNA_(45-MER) 0.2 mM 'natural abundance' TRIS 50 mM [U-2H] DTT 1 mM [U-2H] ZnSO4 0.1 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % [U-2H] 'sodium chloride' 200 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name Analysis _Version 2.4.1 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_av800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance I' _Field_strength 800 _Details . save_ save_av700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance II+' _Field_strength 700 _Details . save_ save_dmx600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _Field_strength 600 _Details . save_ save_drx500 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_TROSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_1 save_ save_3D_TROSY-HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $sample_1 save_ save_2D_1H-15N_TROSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N TROSY' _Sample_label $sample_2 save_ save_3D_TROSY-HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D TROSY-HNCA' _Sample_label $sample_2 save_ save_2D_1H-15N_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.25 . M pH 7.2 . pH pressure 1 . atm temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio TSP H 1 'methyl protons' ppm 0.0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 'methyl protons' ppm 0.0 external indirect . 'separate tube (no insert) similar to the experimental sample tube' . 0.101329118 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_bound_F1F2F3 _Saveframe_category assigned_chemical_shifts _Details ; All amide group chemical shifts derived from TROSY data have been corrected by adding [1J(NH)]/2 in the 1H dimension and subtracting [1J(NH)]/2 in the 15N dimension ; loop_ _Experiment_label '2D 1H-15N TROSY' '3D TROSY-HNCA' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PARP-1_1-362 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 5 5 SER H H 8.387 0.02 1 2 5 5 SER N N 117.203 0.1 1 3 6 6 ASP H H 8.327 0.02 1 4 6 6 ASP N N 122.425 0.1 1 5 7 7 LYS H H 8.198 0.02 1 6 7 7 LYS N N 120.712 0.1 1 7 8 8 LEU H H 8.800 0.02 1 8 8 8 LEU N N 123.419 0.1 1 9 9 9 TYR H H 6.706 0.02 1 10 9 9 TYR N N 110.170 0.1 1 11 10 10 ARG H H 8.434 0.02 1 12 10 10 ARG N N 120.955 0.1 1 13 11 11 VAL H H 8.862 0.02 1 14 11 11 VAL N N 122.649 0.1 1 15 12 12 GLU H H 8.415 0.02 1 16 12 12 GLU N N 119.243 0.1 1 17 13 13 TYR H H 7.878 0.02 1 18 13 13 TYR N N 118.421 0.1 1 19 14 14 ALA H H 9.489 0.02 1 20 14 14 ALA N N 125.712 0.1 1 21 15 15 LYS H H 6.683 0.02 1 22 15 15 LYS N N 121.668 0.1 1 23 16 16 SER H H 7.752 0.02 1 24 16 16 SER N N 112.933 0.1 1 25 17 17 GLY H H 9.129 0.02 1 26 17 17 GLY N N 109.200 0.1 1 27 18 18 ARG H H 8.512 0.02 1 28 18 18 ARG N N 115.218 0.1 1 29 19 19 ALA H H 8.834 0.02 1 30 19 19 ALA N N 124.078 0.1 1 31 20 20 SER H H 8.633 0.02 1 32 20 20 SER N N 116.700 0.1 1 33 21 21 CYS H H 8.082 0.02 1 34 21 21 CYS N N 125.410 0.1 1 35 22 22 LYS H H 8.624 0.02 1 36 22 22 LYS N N 128.585 0.1 1 37 23 23 LYS H H 8.961 0.02 1 38 23 23 LYS N N 121.264 0.1 1 39 24 24 CYS H H 8.175 0.02 1 40 24 24 CYS N N 116.863 0.1 1 41 25 25 SER H H 8.085 0.02 1 42 25 25 SER N N 116.174 0.1 1 43 26 26 GLU H H 8.287 0.02 1 44 26 26 GLU N N 120.864 0.1 1 45 27 27 SER H H 8.773 0.02 1 46 27 27 SER N N 116.366 0.1 1 47 28 28 ILE H H 8.439 0.02 1 48 28 28 ILE N N 126.661 0.1 1 49 30 30 LYS H H 8.748 0.02 1 50 30 30 LYS N N 125.149 0.1 1 51 31 31 ASP H H 9.157 0.02 1 52 31 31 ASP N N 119.984 0.1 1 53 32 32 SER H H 7.935 0.02 1 54 32 32 SER N N 115.757 0.1 1 55 33 33 LEU H H 8.879 0.02 1 56 33 33 LEU N N 123.457 0.1 1 57 34 34 ARG H H 9.072 0.02 1 58 34 34 ARG N N 124.571 0.1 1 59 35 35 MET H H 8.489 0.02 1 60 35 35 MET N N 118.473 0.1 1 61 36 36 ALA H H 9.423 0.02 1 62 36 36 ALA N N 123.228 0.1 1 63 37 37 ILE H H 7.835 0.02 1 64 37 37 ILE N N 116.073 0.1 1 65 38 38 MET H H 8.278 0.02 1 66 38 38 MET N N 125.022 0.1 1 67 39 39 VAL H H 8.468 0.02 1 68 39 39 VAL N N 121.520 0.1 1 69 40 40 GLN H H 8.435 0.02 1 70 40 40 GLN N N 123.982 0.1 1 71 46 46 GLY H H 7.463 0.02 1 72 46 46 GLY N N 111.560 0.1 1 73 47 47 LYS H H 8.022 0.02 1 74 47 47 LYS N N 116.671 0.1 1 75 48 48 VAL H H 8.917 0.02 1 76 48 48 VAL N N 116.368 0.1 1 77 50 50 HIS H H 8.795 0.02 1 78 50 50 HIS N N 125.677 0.1 1 79 51 51 TRP H H 8.663 0.02 1 80 51 51 TRP HE1 H 10.561 0.02 1 81 51 51 TRP N N 121.049 0.1 1 82 51 51 TRP NE1 N 130.057 0.1 1 83 52 52 TYR H H 9.357 0.02 1 84 52 52 TYR N N 114.142 0.1 1 85 53 53 HIS H H 8.809 0.02 1 86 53 53 HIS N N 118.741 0.1 1 87 54 54 PHE H H 8.570 0.02 1 88 54 54 PHE N N 123.179 0.1 1 89 55 55 SER H H 9.200 0.02 1 90 55 55 SER N N 108.979 0.1 1 91 56 56 CYS H H 7.037 0.02 1 92 56 56 CYS N N 119.623 0.1 1 93 57 57 PHE H H 8.032 0.02 1 94 57 57 PHE N N 117.739 0.1 1 95 58 58 TRP H H 6.517 0.02 1 96 58 58 TRP N N 114.654 0.1 1 97 59 59 LYS H H 7.584 0.02 1 98 59 59 LYS N N 117.439 0.1 1 99 60 60 VAL H H 7.085 0.02 1 100 60 60 VAL N N 114.513 0.1 1 101 61 61 GLY H H 7.415 0.02 1 102 61 61 GLY N N 105.664 0.1 1 103 62 62 HIS H H 7.275 0.02 1 104 62 62 HIS N N 119.242 0.1 1 105 63 63 SER H H 8.400 0.02 1 106 63 63 SER N N 116.744 0.1 1 107 64 64 ILE H H 8.799 0.02 1 108 64 64 ILE N N 125.715 0.1 1 109 65 65 ARG H H 9.032 0.02 1 110 65 65 ARG N N 126.805 0.1 1 111 66 66 HIS H H 8.802 0.02 1 112 66 66 HIS N N 116.290 0.1 1 113 68 68 ASP H H 8.539 0.02 1 114 68 68 ASP N N 110.959 0.1 1 115 69 69 VAL H H 7.177 0.02 1 116 69 69 VAL N N 114.761 0.1 1 117 70 70 GLU H H 7.896 0.02 1 118 70 70 GLU N N 115.861 0.1 1 119 71 71 VAL H H 7.857 0.02 1 120 71 71 VAL N N 116.864 0.1 1 121 72 72 ASP H H 9.054 0.02 1 122 72 72 ASP N N 131.543 0.1 1 123 73 73 GLY H H 8.726 0.02 1 124 73 73 GLY N N 113.155 0.1 1 125 74 74 PHE H H 7.662 0.02 1 126 74 74 PHE N N 122.693 0.1 1 127 75 75 SER H H 8.718 0.02 1 128 75 75 SER N N 109.175 0.1 1 129 76 76 GLU H H 7.462 0.02 1 130 76 76 GLU N N 118.216 0.1 1 131 77 77 LEU H H 7.102 0.02 1 132 77 77 LEU N N 118.010 0.1 1 133 78 78 ARG H H 8.604 0.02 1 134 78 78 ARG N N 120.489 0.1 1 135 79 79 TRP HE1 H 10.216 0.02 1 136 79 79 TRP NE1 N 129.642 0.1 1 137 80 80 ASP H H 9.173 0.02 1 138 80 80 ASP N N 115.406 0.1 1 139 81 81 ASP H H 7.210 0.02 1 140 81 81 ASP N N 119.231 0.1 1 141 82 82 GLN H H 8.064 0.02 1 142 82 82 GLN N N 121.328 0.1 1 143 83 83 GLN H H 7.622 0.02 1 144 83 83 GLN N N 114.927 0.1 1 145 84 84 LYS H H 7.624 0.02 1 146 84 84 LYS N N 120.221 0.1 1 147 85 85 VAL H H 8.500 0.02 1 148 85 85 VAL N N 121.230 0.1 1 149 86 86 LYS H H 8.299 0.02 1 150 86 86 LYS N N 118.237 0.1 1 151 87 87 LYS H H 8.680 0.02 1 152 87 87 LYS N N 117.595 0.1 1 153 88 88 THR H H 7.857 0.02 1 154 88 88 THR N N 116.172 0.1 1 155 89 89 ALA H H 7.886 0.02 1 156 89 89 ALA N N 123.106 0.1 1 157 90 90 GLU H H 7.730 0.02 1 158 90 90 GLU N N 116.675 0.1 1 159 91 91 ALA H H 7.503 0.02 1 160 91 91 ALA N N 120.582 0.1 1 161 92 92 GLY H H 7.940 0.02 1 162 92 92 GLY N N 106.520 0.1 1 163 93 93 GLY H H 7.898 0.02 1 164 93 93 GLY N N 106.890 0.1 1 165 94 94 VAL H H 7.865 0.02 1 166 94 94 VAL N N 118.157 0.1 1 167 95 95 THR H H 8.191 0.02 1 168 95 95 THR N N 116.999 0.1 1 169 96 96 GLY H H 8.363 0.02 1 170 96 96 GLY N N 110.912 0.1 1 171 97 97 LYS H H 8.263 0.02 1 172 97 97 LYS N N 120.854 0.1 1 173 98 98 GLY H H 8.533 0.02 1 174 98 98 GLY N N 110.030 0.1 1 175 99 99 GLN H H 8.333 0.02 1 176 99 99 GLN N N 119.873 0.1 1 177 100 100 ASP H H 8.391 0.02 1 178 100 100 ASP N N 120.536 0.1 1 179 101 101 GLY H H 8.291 0.02 1 180 101 101 GLY N N 108.707 0.1 1 181 102 102 ILE H H 8.021 0.02 1 182 102 102 ILE N N 119.935 0.1 1 183 103 103 GLY H H 8.557 0.02 1 184 103 103 GLY N N 112.359 0.1 1 185 106 106 ALA H H 8.178 0.02 1 186 106 106 ALA N N 124.099 0.1 1 187 107 107 GLU H H 8.247 0.02 1 188 107 107 GLU N N 119.386 0.1 1 189 108 108 LYS H H 8.567 0.02 1 190 108 108 LYS N N 123.470 0.1 1 191 109 109 THR H H 8.059 0.02 1 192 109 109 THR N N 115.871 0.1 1 193 110 110 LEU H H 8.965 0.02 1 194 110 110 LEU N N 127.222 0.1 1 195 111 111 GLY H H 8.441 0.02 1 196 111 111 GLY N N 106.908 0.1 1 197 112 112 ASP H H 8.756 0.02 1 198 112 112 ASP N N 115.518 0.1 1 199 113 113 PHE H H 7.267 0.02 1 200 113 113 PHE N N 115.950 0.1 1 201 114 114 ALA H H 8.403 0.02 1 202 114 114 ALA N N 123.463 0.1 1 203 115 115 ALA H H 8.633 0.02 1 204 115 115 ALA N N 118.410 0.1 1 205 116 116 GLU H H 8.722 0.02 1 206 116 116 GLU N N 114.782 0.1 1 207 117 117 TYR H H 7.934 0.02 1 208 117 117 TYR N N 117.308 0.1 1 209 118 118 ALA H H 9.308 0.02 1 210 118 118 ALA N N 124.703 0.1 1 211 119 119 LYS H H 6.716 0.02 1 212 119 119 LYS N N 121.706 0.1 1 213 120 120 SER H H 7.582 0.02 1 214 120 120 SER N N 112.406 0.1 1 215 122 122 ARG H H 8.698 0.02 1 216 122 122 ARG N N 115.081 0.1 1 217 124 124 THR H H 8.733 0.02 1 218 124 124 THR N N 118.424 0.1 1 219 125 125 CYS H H 8.351 0.02 1 220 125 125 CYS N N 126.601 0.1 1 221 126 126 LYS H H 8.671 0.02 1 222 126 126 LYS N N 128.581 0.1 1 223 127 127 GLY H H 9.153 0.02 1 224 127 127 GLY N N 111.485 0.1 1 225 128 128 CYS H H 8.138 0.02 1 226 128 128 CYS N N 119.531 0.1 1 227 129 129 MET H H 8.180 0.02 1 228 129 129 MET N N 117.516 0.1 1 229 130 130 GLU H H 8.348 0.02 1 230 130 130 GLU N N 119.194 0.1 1 231 131 131 LYS H H 8.678 0.02 1 232 131 131 LYS N N 119.622 0.1 1 233 132 132 ILE H H 8.129 0.02 1 234 132 132 ILE N N 124.233 0.1 1 235 133 133 GLU H H 8.792 0.02 1 236 133 133 GLU N N 128.977 0.1 1 237 134 134 LYS H H 8.314 0.02 1 238 134 134 LYS N N 122.326 0.1 1 239 135 135 GLY H H 8.842 0.02 1 240 135 135 GLY N N 113.784 0.1 1 241 136 136 GLN H H 7.684 0.02 1 242 136 136 GLN N N 118.346 0.1 1 243 137 137 VAL H H 8.897 0.02 1 244 137 137 VAL N N 122.736 0.1 1 245 138 138 ARG H H 8.932 0.02 1 246 138 138 ARG N N 121.437 0.1 1 247 139 139 LEU H H 9.097 0.02 1 248 139 139 LEU N N 121.498 0.1 1 249 140 140 SER H H 9.302 0.02 1 250 140 140 SER N N 115.858 0.1 1 251 141 141 LYS H H 7.845 0.02 1 252 141 141 LYS N N 118.759 0.1 1 253 142 142 LYS H H 8.119 0.02 1 254 142 142 LYS N N 126.583 0.1 1 255 143 143 MET H H 8.822 0.02 1 256 143 143 MET N N 119.950 0.1 1 257 144 144 VAL H H 8.269 0.02 1 258 144 144 VAL N N 122.418 0.1 1 259 145 145 ASP H H 9.859 0.02 1 260 145 145 ASP N N 131.824 0.1 1 261 147 147 GLU H H 8.360 0.02 1 262 147 147 GLU N N 115.447 0.1 1 263 148 148 LYS H H 7.709 0.02 1 264 148 148 LYS N N 117.979 0.1 1 265 150 150 GLN H H 9.439 0.02 1 266 150 150 GLN N N 119.667 0.1 1 267 151 151 LEU H H 7.200 0.02 1 268 151 151 LEU N N 117.751 0.1 1 269 152 152 GLY H H 7.492 0.02 1 270 152 152 GLY N N 103.969 0.1 1 271 153 153 MET H H 8.298 0.02 1 272 153 153 MET N N 119.918 0.1 1 273 154 154 ILE H H 8.210 0.02 1 274 154 154 ILE N N 121.506 0.1 1 275 155 155 ASP H H 8.174 0.02 1 276 155 155 ASP N N 119.121 0.1 1 277 156 156 ARG H H 7.854 0.02 1 278 156 156 ARG N N 123.725 0.1 1 279 157 157 TRP H H 8.562 0.02 1 280 157 157 TRP N N 122.260 0.1 1 281 158 158 TYR H H 9.792 0.02 1 282 158 158 TYR N N 114.471 0.1 1 283 159 159 HIS H H 9.512 0.02 1 284 159 159 HIS N N 120.593 0.1 1 285 161 161 GLY H H 9.274 0.02 1 286 161 161 GLY N N 102.586 0.1 1 287 162 162 CYS H H 7.203 0.02 1 288 162 162 CYS N N 122.149 0.1 1 289 163 163 PHE H H 8.686 0.02 1 290 163 163 PHE N N 124.010 0.1 1 291 164 164 VAL H H 8.260 0.02 1 292 164 164 VAL N N 115.883 0.1 1 293 165 165 LYS H H 7.528 0.02 1 294 165 165 LYS N N 118.395 0.1 1 295 166 166 ASN H H 7.209 0.02 1 296 166 166 ASN N N 115.733 0.1 1 297 167 167 ARG H H 7.147 0.02 1 298 167 167 ARG N N 119.255 0.1 1 299 168 168 GLU H H 8.444 0.02 1 300 168 168 GLU N N 118.460 0.1 1 301 169 169 GLU H H 8.436 0.02 1 302 169 169 GLU N N 123.047 0.1 1 303 170 170 LEU H H 7.795 0.02 1 304 170 170 LEU N N 116.057 0.1 1 305 171 171 GLY H H 7.770 0.02 1 306 171 171 GLY N N 106.774 0.1 1 307 172 172 PHE H H 8.167 0.02 1 308 172 172 PHE N N 123.767 0.1 1 309 173 173 ARG H H 5.962 0.02 1 310 173 173 ARG N N 126.827 0.1 1 311 175 175 GLU H H 9.001 0.02 1 312 175 175 GLU N N 112.654 0.1 1 313 176 176 TYR H H 7.536 0.02 1 314 176 176 TYR N N 122.438 0.1 1 315 177 177 SER H H 8.142 0.02 1 316 177 177 SER N N 112.090 0.1 1 317 178 178 ALA H H 8.472 0.02 1 318 178 178 ALA N N 121.915 0.1 1 319 179 179 SER H H 7.503 0.02 1 320 179 179 SER N N 106.439 0.1 1 321 180 180 GLN H H 7.625 0.02 1 322 180 180 GLN N N 118.398 0.1 1 323 181 181 LEU H H 7.696 0.02 1 324 181 181 LEU N N 119.521 0.1 1 325 182 182 LYS H H 9.112 0.02 1 326 182 182 LYS N N 128.447 0.1 1 327 183 183 GLY H H 8.983 0.02 1 328 183 183 GLY N N 114.413 0.1 1 329 184 184 PHE H H 8.219 0.02 1 330 184 184 PHE N N 123.129 0.1 1 331 185 185 SER H H 8.541 0.02 1 332 185 185 SER N N 107.737 0.1 1 333 186 186 LEU H H 7.424 0.02 1 334 186 186 LEU N N 119.796 0.1 1 335 187 187 LEU H H 7.281 0.02 1 336 187 187 LEU N N 119.053 0.1 1 337 188 188 ALA H H 8.766 0.02 1 338 188 188 ALA N N 122.176 0.1 1 339 189 189 THR H H 8.896 0.02 1 340 189 189 THR N N 119.008 0.1 1 341 190 190 GLU H H 9.652 0.02 1 342 190 190 GLU N N 118.438 0.1 1 343 191 191 ASP H H 7.134 0.02 1 344 191 191 ASP N N 118.669 0.1 1 345 192 192 LYS H H 8.238 0.02 1 346 192 192 LYS N N 120.847 0.1 1 347 193 193 GLU H H 8.235 0.02 1 348 193 193 GLU N N 115.966 0.1 1 349 194 194 ALA H H 7.614 0.02 1 350 194 194 ALA N N 121.125 0.1 1 351 195 195 LEU H H 8.087 0.02 1 352 195 195 LEU N N 118.169 0.1 1 353 196 196 LYS H H 8.452 0.02 1 354 196 196 LYS N N 118.884 0.1 1 355 197 197 LYS H H 7.332 0.02 1 356 197 197 LYS N N 115.338 0.1 1 357 198 198 GLN H H 7.339 0.02 1 358 198 198 GLN N N 115.906 0.1 1 359 199 199 LEU H H 8.057 0.02 1 360 199 199 LEU N N 117.922 0.1 1 361 201 201 GLY H H 8.422 0.02 1 362 201 201 GLY N N 108.542 0.1 1 363 202 202 VAL H H 8.093 0.02 1 364 202 202 VAL N N 120.243 0.1 1 365 203 203 LYS H H 8.398 0.02 1 366 203 203 LYS N N 125.116 0.1 1 367 204 204 SER H H 8.398 0.02 1 368 204 204 SER N N 117.789 0.1 1 369 205 205 GLU H H 8.547 0.02 1 370 205 205 GLU N N 123.167 0.1 1 371 206 206 GLY H H 8.411 0.02 1 372 206 206 GLY N N 109.671 0.1 1 373 207 207 LYS H H 8.162 0.02 1 374 207 207 LYS N N 120.944 0.1 1 375 208 208 ARG H H 8.434 0.02 1 376 208 208 ARG N N 122.737 0.1 1 377 210 210 GLY H H 8.564 0.02 1 378 210 210 GLY N N 110.385 0.1 1 379 211 211 ASP H H 8.232 0.02 1 380 211 211 ASP N N 120.168 0.1 1 381 212 212 GLU H H 8.419 0.02 1 382 212 212 GLU N N 120.573 0.1 1 383 213 213 VAL H H 8.053 0.02 1 384 213 213 VAL N N 119.740 0.1 1 385 214 214 ASP H H 8.346 0.02 1 386 214 214 ASP N N 123.527 0.1 1 387 215 215 GLY H H 8.386 0.02 1 388 215 215 GLY N N 108.949 0.1 1 389 216 216 VAL H H 8.071 0.02 1 390 216 216 VAL N N 118.775 0.1 1 391 217 217 ASP H H 8.403 0.02 1 392 217 217 ASP N N 122.885 0.1 1 393 218 218 GLU H H 8.280 0.02 1 394 218 218 GLU N N 121.257 0.1 1 395 219 219 VAL H H 8.062 0.02 1 396 219 219 VAL N N 120.413 0.1 1 397 220 220 ALA H H 8.172 0.02 1 398 220 220 ALA N N 125.101 0.1 1 399 221 221 LYS H H 8.056 0.02 1 400 221 221 LYS N N 119.359 0.1 1 401 222 222 LYS H H 8.234 0.02 1 402 222 222 LYS N N 121.916 0.1 1 403 226 226 LYS H H 8.286 0.02 1 404 226 226 LYS N N 121.640 0.1 1 405 227 227 GLU H H 8.360 0.02 1 406 227 227 GLU N N 121.533 0.1 1 407 228 228 LYS H H 8.314 0.02 1 408 228 228 LYS N N 121.775 0.1 1 409 229 229 ASP H H 8.429 0.02 1 410 229 229 ASP N N 121.098 0.1 1 411 230 230 LYS H H 8.174 0.02 1 412 230 230 LYS N N 121.290 0.1 1 413 231 231 ASP H H 8.399 0.02 1 414 231 231 ASP N N 121.083 0.1 1 415 232 232 SER H H 8.429 0.02 1 416 232 232 SER N N 117.541 0.1 1 417 233 233 LYS H H 8.353 0.02 1 418 233 233 LYS N N 122.547 0.1 1 419 234 234 LEU H H 8.128 0.02 1 420 234 234 LEU N N 121.822 0.1 1 421 235 235 GLU H H 8.167 0.02 1 422 235 235 GLU N N 119.005 0.1 1 423 236 236 LYS H H 8.101 0.02 1 424 236 236 LYS N N 119.012 0.1 1 425 237 237 ALA H H 8.004 0.02 1 426 237 237 ALA N N 123.492 0.1 1 427 238 238 LEU H H 8.732 0.02 1 428 238 238 LEU N N 121.781 0.1 1 429 239 239 LYS H H 7.957 0.02 1 430 239 239 LYS N N 120.639 0.1 1 431 240 240 ALA H H 7.918 0.02 1 432 240 240 ALA N N 119.665 0.1 1 433 241 241 GLN H H 8.002 0.02 1 434 241 241 GLN N N 119.517 0.1 1 435 242 242 ASN H H 8.487 0.02 1 436 242 242 ASN N N 118.823 0.1 1 437 243 243 ASP H H 8.875 0.02 1 438 243 243 ASP N N 120.627 0.1 1 439 244 244 LEU H H 7.858 0.02 1 440 244 244 LEU N N 122.335 0.1 1 441 245 245 ILE H H 8.062 0.02 1 442 245 245 ILE N N 118.204 0.1 1 443 246 246 TRP H H 8.421 0.02 1 444 246 246 TRP N N 118.786 0.1 1 445 247 247 ASN H H 8.484 0.02 1 446 247 247 ASN N N 118.163 0.1 1 447 248 248 ILE H H 8.320 0.02 1 448 248 248 ILE N N 120.395 0.1 1 449 249 249 LYS H H 8.275 0.02 1 450 249 249 LYS N N 118.772 0.1 1 451 251 251 GLU H H 7.934 0.02 1 452 251 251 GLU N N 118.519 0.1 1 453 252 252 LEU H H 8.808 0.02 1 454 252 252 LEU N N 119.036 0.1 1 455 253 253 LYS H H 7.820 0.02 1 456 253 253 LYS N N 115.272 0.1 1 457 254 254 LYS H H 7.393 0.02 1 458 254 254 LYS N N 116.040 0.1 1 459 255 255 VAL H H 7.590 0.02 1 460 255 255 VAL N N 109.953 0.1 1 461 256 256 CYS H H 8.296 0.02 1 462 256 256 CYS N N 118.783 0.1 1 463 257 257 SER H H 9.326 0.02 1 464 257 257 SER N N 118.963 0.1 1 465 258 258 THR H H 8.990 0.02 1 466 258 258 THR N N 117.696 0.1 1 467 259 259 ASN H H 8.487 0.02 1 468 259 259 ASN N N 119.037 0.1 1 469 260 260 ASP H H 7.990 0.02 1 470 260 260 ASP N N 120.897 0.1 1 471 261 261 LEU H H 7.785 0.02 1 472 261 261 LEU N N 117.445 0.1 1 473 262 262 LYS H H 8.243 0.02 1 474 262 262 LYS N N 117.746 0.1 1 475 263 263 GLU H H 8.067 0.02 1 476 263 263 GLU N N 116.907 0.1 1 477 264 264 LEU H H 8.057 0.02 1 478 264 264 LEU N N 119.900 0.1 1 479 265 265 LEU H H 7.845 0.02 1 480 265 265 LEU N N 119.776 0.1 1 481 266 266 ILE H H 8.517 0.02 1 482 266 266 ILE N N 121.264 0.1 1 483 267 267 PHE H H 8.870 0.02 1 484 267 267 PHE N N 123.123 0.1 1 485 268 268 ASN H H 7.123 0.02 1 486 268 268 ASN N N 113.057 0.1 1 487 269 269 LYS H H 8.334 0.02 1 488 269 269 LYS N N 118.069 0.1 1 489 270 270 GLN H H 8.364 0.02 1 490 270 270 GLN N N 116.310 0.1 1 491 271 271 GLN H H 8.186 0.02 1 492 271 271 GLN N N 120.617 0.1 1 493 272 272 VAL H H 8.602 0.02 1 494 272 272 VAL N N 123.802 0.1 1 495 274 274 SER H H 8.246 0.02 1 496 274 274 SER N N 111.184 0.1 1 497 276 276 GLU H H 8.821 0.02 1 498 276 276 GLU N N 124.231 0.1 1 499 278 278 ALA H H 7.616 0.02 1 500 278 278 ALA N N 124.458 0.1 1 501 279 279 ILE H H 7.996 0.02 1 502 279 279 ILE N N 119.007 0.1 1 503 280 280 LEU H H 7.851 0.02 1 504 280 280 LEU N N 118.441 0.1 1 505 281 281 ASP H H 8.099 0.02 1 506 281 281 ASP N N 117.423 0.1 1 507 282 282 ARG H H 8.268 0.02 1 508 282 282 ARG N N 117.965 0.1 1 509 283 283 VAL H H 8.464 0.02 1 510 283 283 VAL N N 121.570 0.1 1 511 284 284 ALA H H 8.203 0.02 1 512 284 284 ALA N N 120.611 0.1 1 513 285 285 ASP H H 7.572 0.02 1 514 285 285 ASP N N 113.865 0.1 1 515 286 286 GLY H H 7.525 0.02 1 516 286 286 GLY N N 105.324 0.1 1 517 287 287 MET H H 7.739 0.02 1 518 287 287 MET N N 117.665 0.1 1 519 288 288 VAL H H 7.357 0.02 1 520 288 288 VAL N N 115.316 0.1 1 521 289 289 PHE H H 7.843 0.02 1 522 289 289 PHE N N 114.285 0.1 1 523 290 290 GLY H H 7.918 0.02 1 524 290 290 GLY N N 108.531 0.1 1 525 291 291 ALA H H 8.398 0.02 1 526 291 291 ALA N N 124.309 0.1 1 527 292 292 LEU H H 8.424 0.02 1 528 292 292 LEU N N 125.291 0.1 1 529 293 293 LEU H H 7.735 0.02 1 530 293 293 LEU N N 122.919 0.1 1 531 295 295 CYS H H 9.039 0.02 1 532 295 295 CYS N N 124.980 0.1 1 533 296 296 GLU H H 8.877 0.02 1 534 296 296 GLU N N 129.098 0.1 1 535 297 297 GLU H H 9.564 0.02 1 536 297 297 GLU N N 120.791 0.1 1 537 298 298 CYS H H 8.508 0.02 1 538 298 298 CYS N N 119.072 0.1 1 539 299 299 SER H H 7.969 0.02 1 540 299 299 SER N N 117.119 0.1 1 541 300 300 GLY H H 10.008 0.02 1 542 300 300 GLY N N 116.698 0.1 1 543 301 301 GLN H H 8.196 0.02 1 544 301 301 GLN N N 117.032 0.1 1 545 302 302 LEU H H 10.011 0.02 1 546 302 302 LEU N N 133.391 0.1 1 547 303 303 VAL H H 9.238 0.02 1 548 303 303 VAL N N 118.097 0.1 1 549 304 304 PHE H H 9.118 0.02 1 550 304 304 PHE N N 127.760 0.1 1 551 305 305 LYS H H 8.024 0.02 1 552 305 305 LYS N N 129.393 0.1 1 553 306 306 SER H H 6.565 0.02 1 554 306 306 SER N N 111.526 0.1 1 555 307 307 ASP H H 9.358 0.02 1 556 307 307 ASP N N 119.764 0.1 1 557 308 308 ALA H H 7.517 0.02 1 558 308 308 ALA N N 117.679 0.1 1 559 309 309 TYR H H 8.470 0.02 1 560 309 309 TYR N N 116.199 0.1 1 561 310 310 TYR H H 9.227 0.02 1 562 310 310 TYR N N 121.593 0.1 1 563 311 311 CYS H H 8.542 0.02 1 564 311 311 CYS N N 124.358 0.1 1 565 312 312 THR H H 7.830 0.02 1 566 312 312 THR N N 118.140 0.1 1 567 313 313 GLY H H 10.483 0.02 1 568 313 313 GLY N N 120.181 0.1 1 569 314 314 ASP H H 8.206 0.02 1 570 314 314 ASP N N 119.122 0.1 1 571 315 315 VAL H H 8.338 0.02 1 572 315 315 VAL N N 123.176 0.1 1 573 316 316 THR H H 7.990 0.02 1 574 316 316 THR N N 109.408 0.1 1 575 317 317 ALA H H 8.301 0.02 1 576 317 317 ALA N N 120.243 0.1 1 577 318 318 TRP H H 7.778 0.02 1 578 318 318 TRP HE1 H 10.141 0.02 1 579 318 318 TRP N N 114.223 0.1 1 580 318 318 TRP NE1 N 128.982 0.1 1 581 319 319 THR H H 7.388 0.02 1 582 319 319 THR N N 115.889 0.1 1 583 320 320 LYS H H 8.571 0.02 1 584 320 320 LYS N N 126.451 0.1 1 585 321 321 CYS H H 8.314 0.02 1 586 321 321 CYS N N 124.598 0.1 1 587 322 322 MET H H 8.455 0.02 1 588 322 322 MET N N 125.134 0.1 1 589 323 323 VAL H H 8.708 0.02 1 590 323 323 VAL N N 125.509 0.1 1 591 324 324 LYS H H 7.837 0.02 1 592 324 324 LYS N N 127.353 0.1 1 593 325 325 THR H H 9.201 0.02 1 594 325 325 THR N N 117.414 0.1 1 595 326 326 GLN H H 9.041 0.02 1 596 326 326 GLN N N 126.011 0.1 1 597 327 327 THR H H 8.857 0.02 1 598 327 327 THR N N 111.422 0.1 1 599 329 329 ASN H H 8.390 0.02 1 600 329 329 ASN N N 118.310 0.1 1 601 330 330 ARG H H 8.618 0.02 1 602 330 330 ARG N N 122.197 0.1 1 603 331 331 LYS H H 9.171 0.02 1 604 331 331 LYS N N 119.026 0.1 1 605 332 332 GLU H H 8.559 0.02 1 606 332 332 GLU N N 119.855 0.1 1 607 333 333 TRP H H 9.123 0.02 1 608 333 333 TRP N N 126.024 0.1 1 609 334 334 VAL H H 8.611 0.02 1 610 334 334 VAL N N 128.163 0.1 1 611 335 335 THR H H 8.421 0.02 1 612 335 335 THR N N 119.494 0.1 1 613 337 337 LYS H H 8.525 0.02 1 614 337 337 LYS N N 122.433 0.1 1 615 338 338 GLU H H 8.872 0.02 1 616 338 338 GLU N N 116.623 0.1 1 617 339 339 PHE H H 7.695 0.02 1 618 339 339 PHE N N 120.123 0.1 1 619 340 340 ARG H H 7.591 0.02 1 620 340 340 ARG N N 122.484 0.1 1 621 341 341 GLU H H 8.097 0.02 1 622 341 341 GLU N N 118.361 0.1 1 623 342 342 ILE H H 7.862 0.02 1 624 342 342 ILE N N 121.621 0.1 1 625 344 344 TYR H H 8.308 0.02 1 626 344 344 TYR N N 120.230 0.1 1 627 345 345 LEU H H 7.283 0.02 1 628 345 345 LEU N N 115.513 0.1 1 629 346 346 LYS H H 7.861 0.02 1 630 346 346 LYS N N 118.973 0.1 1 631 347 347 LYS H H 7.595 0.02 1 632 347 347 LYS N N 116.423 0.1 1 633 348 348 LEU H H 7.361 0.02 1 634 348 348 LEU N N 119.793 0.1 1 635 349 349 LYS H H 7.990 0.02 1 636 349 349 LYS N N 121.390 0.1 1 637 350 350 VAL H H 7.897 0.02 1 638 350 350 VAL N N 119.670 0.1 1 639 351 351 LYS H H 8.238 0.02 1 640 351 351 LYS N N 124.533 0.1 1 641 352 352 LYS H H 8.251 0.02 1 642 352 352 LYS N N 123.038 0.1 1 643 353 353 GLN H H 8.597 0.02 1 644 353 353 GLN N N 122.329 0.1 1 645 354 354 ASP H H 8.269 0.02 1 646 354 354 ASP N N 118.994 0.1 1 647 355 355 ARG H H 8.293 0.02 1 648 355 355 ARG N N 124.056 0.1 1 649 356 356 ILE H H 8.831 0.02 1 650 356 356 ILE N N 127.213 0.1 1 651 357 357 PHE H H 8.692 0.02 1 652 357 357 PHE N N 125.050 0.1 1 653 360 360 GLU H H 8.618 0.02 1 654 360 360 GLU N N 120.686 0.1 1 655 361 361 THR H H 8.248 0.02 1 656 361 361 THR N N 114.765 0.1 1 657 362 362 SER H H 8.010 0.02 1 658 362 362 SER N N 123.352 0.1 1 stop_ save_ save_bound_WGR _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name PARP-1_525-645 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 524 2 LYS H H 8.432 0.02 1 2 524 2 LYS N N 123.209 0.1 1 3 525 3 LEU H H 8.327 0.02 1 4 525 3 LEU N N 124.112 0.1 1 5 526 4 THR H H 8.132 0.02 1 6 526 4 THR N N 115.486 0.1 1 7 527 5 LEU H H 8.240 0.02 1 8 527 5 LEU N N 124.660 0.1 1 9 528 6 LYS H H 8.375 0.02 1 10 528 6 LYS N N 122.084 0.1 1 11 529 7 GLY H H 8.392 0.02 1 12 529 7 GLY N N 110.043 0.1 1 13 530 8 GLY H H 8.306 0.02 1 14 530 8 GLY N N 108.754 0.1 1 15 531 9 ALA H H 8.201 0.02 1 16 531 9 ALA N N 122.633 0.1 1 17 532 10 ALA H H 7.971 0.02 1 18 532 10 ALA N N 122.759 0.1 1 19 533 11 VAL H H 8.709 0.02 1 20 533 11 VAL N N 124.822 0.1 1 21 534 12 ASP H H 8.984 0.02 1 22 534 12 ASP N N 129.892 0.1 1 23 536 14 ASP H H 9.197 0.02 1 24 536 14 ASP N N 119.668 0.1 1 25 537 15 SER H H 7.640 0.02 1 26 537 15 SER N N 113.837 0.1 1 27 538 16 GLY H H 7.256 0.02 1 28 538 16 GLY N N 107.879 0.1 1 29 539 17 LEU H H 7.297 0.02 1 30 539 17 LEU N N 118.420 0.1 1 31 540 18 GLU H H 8.883 0.02 1 32 540 18 GLU N N 120.901 0.1 1 33 541 19 HIS H H 8.340 0.02 1 34 541 19 HIS N N 114.457 0.1 1 35 542 20 SER H H 7.517 0.02 1 36 542 20 SER N N 112.586 0.1 1 37 543 21 ALA H H 7.824 0.02 1 38 543 21 ALA N N 124.096 0.1 1 39 544 22 HIS H H 8.042 0.02 1 40 544 22 HIS N N 111.168 0.1 1 41 545 23 VAL H H 9.076 0.02 1 42 545 23 VAL N N 122.580 0.1 1 43 546 24 LEU H H 8.645 0.02 1 44 546 24 LEU N N 129.545 0.1 1 45 547 25 GLU H H 8.699 0.02 1 46 547 25 GLU N N 126.414 0.1 1 47 548 26 LYS H H 8.744 0.02 1 48 548 26 LYS N N 123.828 0.1 1 49 550 28 GLY H H 8.990 0.02 1 50 550 28 GLY N N 107.001 0.1 1 51 551 29 LYS H H 7.682 0.02 1 52 551 29 LYS N N 119.851 0.1 1 53 552 30 VAL H H 8.450 0.02 1 54 552 30 VAL N N 121.968 0.1 1 55 553 31 PHE H H 9.140 0.02 1 56 553 31 PHE N N 128.897 0.1 1 57 554 32 SER H H 8.404 0.02 1 58 554 32 SER N N 115.948 0.1 1 59 555 33 ALA H H 9.775 0.02 1 60 555 33 ALA N N 130.297 0.1 1 61 556 34 THR H H 9.038 0.02 1 62 556 34 THR N N 120.065 0.1 1 63 557 35 LEU H H 9.509 0.02 1 64 557 35 LEU N N 126.904 0.1 1 65 558 36 GLY H H 9.360 0.02 1 66 558 36 GLY N N 108.020 0.1 1 67 559 37 LEU H H 7.800 0.02 1 68 559 37 LEU N N 118.171 0.1 1 69 560 38 VAL H H 8.092 0.02 1 70 560 38 VAL N N 127.567 0.1 1 71 561 39 ASP H H 8.456 0.02 1 72 561 39 ASP N N 127.114 0.1 1 73 562 40 ILE H H 8.592 0.02 1 74 562 40 ILE N N 123.573 0.1 1 75 563 41 VAL H H 8.052 0.02 1 76 563 41 VAL N N 121.983 0.1 1 77 564 42 LYS H H 7.870 0.02 1 78 564 42 LYS N N 117.488 0.1 1 79 565 43 GLY H H 8.126 0.02 1 80 565 43 GLY N N 108.112 0.1 1 81 566 44 THR H H 7.654 0.02 1 82 566 44 THR N N 110.701 0.1 1 83 567 45 ASN H H 8.731 0.02 1 84 567 45 ASN N N 123.357 0.1 1 85 568 46 SER H H 8.764 0.02 1 86 568 46 SER N N 119.257 0.1 1 87 569 47 TYR H H 8.898 0.02 1 88 569 47 TYR N N 118.809 0.1 1 89 570 48 TYR H H 9.004 0.02 1 90 570 48 TYR N N 124.389 0.1 1 91 571 49 LYS H H 9.689 0.02 1 92 571 49 LYS N N 130.380 0.1 1 93 573 51 GLN H H 9.686 0.02 1 94 573 51 GLN N N 119.123 0.1 1 95 575 53 LEU H H 9.306 0.02 1 96 575 53 LEU N N 125.527 0.1 1 97 576 54 GLU H H 9.038 0.02 1 98 576 54 GLU N N 123.281 0.1 1 99 577 55 ASP H H 8.187 0.02 1 100 577 55 ASP N N 126.591 0.1 1 101 578 56 ASP H H 8.798 0.02 1 102 578 56 ASP N N 122.579 0.1 1 103 579 57 LYS H H 8.970 0.02 1 104 579 57 LYS N N 118.412 0.1 1 105 580 58 GLU H H 8.513 0.02 1 106 580 58 GLU N N 117.528 0.1 1 107 582 60 ARG H H 7.193 0.02 1 108 582 60 ARG N N 121.449 0.1 1 109 583 61 TYR H H 7.837 0.02 1 110 583 61 TYR N N 118.214 0.1 1 111 584 62 TRP H H 9.368 0.02 1 112 584 62 TRP N N 119.099 0.1 1 113 585 63 ILE H H 9.168 0.02 1 114 585 63 ILE N N 119.674 0.1 1 115 586 64 PHE H H 9.631 0.02 1 116 586 64 PHE N N 129.770 0.1 1 117 587 65 ARG H H 8.143 0.02 1 118 587 65 ARG N N 124.437 0.1 1 119 588 66 SER H H 8.492 0.02 1 120 588 66 SER N N 114.225 0.1 1 121 590 68 GLY H H 6.822 0.02 1 122 590 68 GLY N N 103.566 0.1 1 123 591 69 ARG H H 8.106 0.02 1 124 591 69 ARG N N 120.219 0.1 1 125 592 70 VAL H H 8.882 0.02 1 126 592 70 VAL N N 126.712 0.1 1 127 593 71 GLY H H 9.000 0.02 1 128 593 71 GLY N N 114.781 0.1 1 129 594 72 THR H H 7.837 0.02 1 130 594 72 THR N N 111.361 0.1 1 131 596 74 ILE H H 8.131 0.02 1 132 596 74 ILE N N 122.993 0.1 1 133 597 75 GLY H H 8.131 0.02 1 134 597 75 GLY N N 115.995 0.1 1 135 598 76 SER H H 7.652 0.02 1 136 598 76 SER N N 114.937 0.1 1 137 599 77 ASN H H 8.043 0.02 1 138 599 77 ASN N N 115.401 0.1 1 139 600 78 LYS H H 8.854 0.02 1 140 600 78 LYS N N 118.770 0.1 1 141 601 79 LEU H H 8.835 0.02 1 142 601 79 LEU N N 128.868 0.1 1 143 602 80 GLU H H 9.265 0.02 1 144 602 80 GLU N N 126.585 0.1 1 145 603 81 GLN H H 9.203 0.02 1 146 603 81 GLN N N 126.941 0.1 1 147 604 82 MET H H 8.604 0.02 1 148 604 82 MET N N 124.811 0.1 1 149 606 84 SER H H 6.943 0.02 1 150 606 84 SER N N 105.672 0.1 1 151 607 85 LYS H H 8.752 0.02 1 152 607 85 LYS N N 124.172 0.1 1 153 608 86 GLU H H 8.665 0.02 1 154 608 86 GLU N N 117.277 0.1 1 155 609 87 ASP H H 7.942 0.02 1 156 609 87 ASP N N 118.503 0.1 1 157 610 88 ALA H H 7.854 0.02 1 158 610 88 ALA N N 121.772 0.1 1 159 611 89 ILE H H 8.392 0.02 1 160 611 89 ILE N N 119.496 0.1 1 161 612 90 GLU H H 7.908 0.02 1 162 612 90 GLU N N 118.617 0.1 1 163 613 91 HIS H H 8.322 0.02 1 164 613 91 HIS N N 118.997 0.1 1 165 614 92 PHE H H 8.857 0.02 1 166 614 92 PHE N N 119.091 0.1 1 167 615 93 MET H H 8.634 0.02 1 168 615 93 MET N N 115.727 0.1 1 169 616 94 LYS H H 8.259 0.02 1 170 616 94 LYS N N 121.565 0.1 1 171 617 95 LEU H H 8.158 0.02 1 172 617 95 LEU N N 121.201 0.1 1 173 618 96 TYR H H 8.373 0.02 1 174 618 96 TYR N N 118.637 0.1 1 175 619 97 GLU H H 8.337 0.02 1 176 619 97 GLU N N 122.436 0.1 1 177 620 98 GLU H H 8.303 0.02 1 178 620 98 GLU N N 121.792 0.1 1 179 621 99 LYS H H 7.761 0.02 1 180 621 99 LYS N N 113.365 0.1 1 181 622 100 THR H H 8.011 0.02 1 182 622 100 THR N N 105.186 0.1 1 183 623 101 GLY H H 8.725 0.02 1 184 623 101 GLY N N 112.750 0.1 1 185 624 102 ASN H H 8.632 0.02 1 186 624 102 ASN N N 118.384 0.1 1 187 625 103 ALA H H 8.522 0.02 1 188 625 103 ALA N N 120.425 0.1 1 189 626 104 TRP H H 9.799 0.02 1 190 626 104 TRP N N 125.923 0.1 1 191 627 105 HIS H H 7.924 0.02 1 192 627 105 HIS N N 112.217 0.1 1 193 628 106 SER H H 7.348 0.02 1 194 628 106 SER N N 114.889 0.1 1 195 630 108 ASN H H 8.053 0.02 1 196 630 108 ASN N N 116.469 0.1 1 197 631 109 PHE H H 8.684 0.02 1 198 631 109 PHE N N 124.775 0.1 1 199 632 110 THR H H 8.661 0.02 1 200 632 110 THR N N 127.520 0.1 1 201 633 111 LYS H H 8.394 0.02 1 202 633 111 LYS N N 126.083 0.1 1 203 634 112 TYR H H 8.932 0.02 1 204 634 112 TYR N N 126.492 0.1 1 205 636 114 LYS H H 8.809 0.02 1 206 636 114 LYS N N 114.814 0.1 1 207 637 115 LYS H H 7.464 0.02 1 208 637 115 LYS N N 116.930 0.1 1 209 638 116 PHE H H 8.281 0.02 1 210 638 116 PHE N N 117.865 0.1 1 211 639 117 TYR H H 8.701 0.02 1 212 639 117 TYR N N 114.453 0.1 1 213 641 119 LEU H H 8.416 0.02 1 214 641 119 LEU N N 124.231 0.1 1 215 642 120 GLU H H 8.632 0.02 1 216 642 120 GLU N N 120.544 0.1 1 217 643 121 ILE H H 7.934 0.02 1 218 643 121 ILE N N 120.982 0.1 1 219 644 122 ASP H H 8.154 0.02 1 220 644 122 ASP N N 123.112 0.1 1 221 645 123 TYR H H 8.119 0.02 1 222 645 123 TYR N N 121.636 0.1 1 223 646 124 GLY H H 8.423 0.02 1 224 646 124 GLY N N 110.057 0.1 1 225 647 125 GLN H H 8.175 0.02 1 226 647 125 GLN N N 119.481 0.1 1 227 648 126 ASP H H 8.426 0.02 1 228 648 126 ASP N N 121.754 0.1 1 229 649 127 GLU H H 7.871 0.02 1 230 649 127 GLU N N 125.546 0.1 1 stop_ save_