data_27598 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; XRCC1-BRCT1 ; _BMRB_accession_number 27598 _BMRB_flat_file_name bmr27598.str _Entry_type original _Submission_date 2018-09-05 _Accession_date 2018-09-05 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Participates in single-strand DNA-break' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polo Luis M. . 2 Xu Yingqi . . 3 Matthews Steve . . 4 Oliver Antony . . 5 Pearl Laurence H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 276 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-07 original BMRB . stop_ _Original_release_date 2018-09-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Efficient Single-Strand Break Repair Requires Binding to Both Poly(ADP-Ribose) and DNA by the Central BRCT Domain of XRCC1. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30650352 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Polo Luis M. . 2 Xu Yingqi . . 3 Hornyak Peter . . 4 Garces Fernando . . 5 Zeng Zhihong . . 6 Hailstone Richard . . 7 Matthews Steve J. . 8 Caldecott Keith W. . 9 Oliver Antony W. . 10 Pearl Laurence H. . stop_ _Journal_abbreviation 'Cell Rep.' _Journal_name_full 'Cell reports' _Journal_volume 26 _Journal_issue 3 _Journal_ISSN 2211-1247 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 573 _Page_last 581 _Year 2019 _Details . loop_ _Keyword DNA-damage DNA-repair SSBR XRCC1 stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name XRCC1-BRCT1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label XRCC1-BRCT1 $XRCC1-BRCT1 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_XRCC1-BRCT1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common XRCC1-BRCT1 _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; GEGTEPRRPRAGPEELGKIL QGVVVVLSGFQNPFRSELRD KALELGAKYRPDWTRDSTHL ICAFANTPKYSQVLGLGGRI VRKEWVLDCHRMRRRLPSRR YLMAGPGSSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 301 GLY 2 302 GLU 3 303 GLY 4 304 THR 5 305 GLU 6 306 PRO 7 307 ARG 8 308 ARG 9 309 PRO 10 310 ARG 11 311 ALA 12 312 GLY 13 313 PRO 14 314 GLU 15 315 GLU 16 316 LEU 17 317 GLY 18 318 LYS 19 319 ILE 20 320 LEU 21 321 GLN 22 322 GLY 23 323 VAL 24 324 VAL 25 325 VAL 26 326 VAL 27 327 LEU 28 328 SER 29 329 GLY 30 330 PHE 31 331 GLN 32 332 ASN 33 333 PRO 34 334 PHE 35 335 ARG 36 336 SER 37 337 GLU 38 338 LEU 39 339 ARG 40 340 ASP 41 341 LYS 42 342 ALA 43 343 LEU 44 344 GLU 45 345 LEU 46 346 GLY 47 347 ALA 48 348 LYS 49 349 TYR 50 350 ARG 51 351 PRO 52 352 ASP 53 353 TRP 54 354 THR 55 355 ARG 56 356 ASP 57 357 SER 58 358 THR 59 359 HIS 60 360 LEU 61 361 ILE 62 362 CYS 63 363 ALA 64 364 PHE 65 365 ALA 66 366 ASN 67 367 THR 68 368 PRO 69 369 LYS 70 370 TYR 71 371 SER 72 372 GLN 73 373 VAL 74 374 LEU 75 375 GLY 76 376 LEU 77 377 GLY 78 378 GLY 79 379 ARG 80 380 ILE 81 381 VAL 82 382 ARG 83 383 LYS 84 384 GLU 85 385 TRP 86 386 VAL 87 387 LEU 88 388 ASP 89 389 CYS 90 390 HIS 91 391 ARG 92 392 MET 93 393 ARG 94 394 ARG 95 395 ARG 96 396 LEU 97 397 PRO 98 398 SER 99 399 ARG 100 400 ARG 101 401 TYR 102 402 LEU 103 403 MET 104 404 ALA 105 405 GLY 106 406 PRO 107 407 GLY 108 408 SER 109 409 SER 110 410 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $XRCC1-BRCT1 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $XRCC1-BRCT1 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET15b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $XRCC1-BRCT1 0.3 mM '[U-100% 13C; U-100% 15N]' Tris-HCl 20 mM 'natural abundance' NaCl 125 mM 'natural abundance' TCEP 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 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' 145 . mM pH 7.5 . 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 DSS C 13 'methyl protons' ppm 0 internal indirect . . . 0.25144953 water H 1 protons ppm 4.773 internal direct . . . 1 '[15N] ammonium chloride' N 15 'methyl protons' ppm 0 internal indirect . . . 0.101329112 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name XRCC1-BRCT1 _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 1 313 13 PRO C C 177.688 0.000 1 2 313 13 PRO CA C 63.732 0.000 1 3 313 13 PRO CB C 32.040 0.000 1 4 314 14 GLU H H 8.793 0.002 1 5 314 14 GLU C C 176.942 0.023 1 6 314 14 GLU CA C 57.245 0.009 1 7 314 14 GLU CB C 29.735 0.002 1 8 314 14 GLU N N 121.032 0.023 1 9 315 15 GLU H H 8.245 0.002 1 10 315 15 GLU C C 177.757 0.025 1 11 315 15 GLU CA C 57.100 0.032 1 12 315 15 GLU CB C 29.951 0.025 1 13 315 15 GLU N N 120.997 0.017 1 14 316 16 LEU H H 8.204 0.002 1 15 316 16 LEU C C 177.852 0.063 1 16 316 16 LEU CA C 57.304 0.037 1 17 316 16 LEU CB C 42.378 0.001 1 18 316 16 LEU N N 124.010 0.013 1 19 317 17 GLY H H 7.899 0.002 1 20 317 17 GLY C C 174.063 0.035 1 21 317 17 GLY CA C 46.050 0.007 1 22 317 17 GLY N N 100.366 0.049 1 23 318 18 LYS H H 7.530 0.002 1 24 318 18 LYS C C 178.429 0.023 1 25 318 18 LYS CA C 55.219 0.020 1 26 318 18 LYS CB C 33.501 0.007 1 27 318 18 LYS N N 115.706 0.027 1 28 319 19 ILE H H 7.711 0.003 1 29 319 19 ILE C C 177.496 0.026 1 30 319 19 ILE CA C 66.260 0.021 1 31 319 19 ILE CB C 37.223 0.026 1 32 319 19 ILE N N 123.574 0.019 1 33 320 20 LEU H H 9.331 0.002 1 34 320 20 LEU C C 174.881 0.025 1 35 320 20 LEU CA C 52.464 0.012 1 36 320 20 LEU CB C 40.198 0.016 1 37 320 20 LEU N N 115.698 0.021 1 38 321 21 GLN H H 6.760 0.003 1 39 321 21 GLN C C 177.622 0.031 1 40 321 21 GLN CA C 58.285 0.009 1 41 321 21 GLN CB C 28.466 0.022 1 42 321 21 GLN N N 117.911 0.022 1 43 322 22 GLY H H 8.838 0.003 1 44 322 22 GLY C C 174.098 0.031 1 45 322 22 GLY CA C 45.367 0.002 1 46 322 22 GLY N N 115.499 0.028 1 47 323 23 VAL H H 8.074 0.003 1 48 323 23 VAL C C 175.861 0.025 1 49 323 23 VAL CA C 62.279 0.023 1 50 323 23 VAL CB C 31.786 0.010 1 51 323 23 VAL N N 123.281 0.021 1 52 324 24 VAL H H 9.919 0.002 1 53 324 24 VAL C C 175.980 0.048 1 54 324 24 VAL CA C 61.918 0.113 1 55 324 24 VAL CB C 33.501 0.028 1 56 324 24 VAL N N 132.991 0.013 1 57 325 25 VAL H H 9.268 0.002 1 58 325 25 VAL C C 172.873 0.027 1 59 325 25 VAL CA C 59.897 0.011 1 60 325 25 VAL CB C 34.667 0.041 1 61 325 25 VAL N N 121.906 0.031 1 62 326 26 VAL H H 8.299 0.004 1 63 326 26 VAL C C 174.482 0.026 1 64 326 26 VAL CA C 60.618 0.021 1 65 326 26 VAL CB C 35.737 0.017 1 66 326 26 VAL N N 122.278 0.029 1 67 327 27 LEU H H 9.683 0.003 1 68 327 27 LEU C C 177.245 0.023 1 69 327 27 LEU CA C 54.256 0.015 1 70 327 27 LEU CB C 44.265 0.002 1 71 327 27 LEU N N 127.567 0.035 1 72 328 28 SER H H 8.946 0.002 1 73 328 28 SER C C 173.625 0.000 1 74 328 28 SER CA C 57.624 0.000 1 75 328 28 SER CB C 65.310 0.000 1 76 328 28 SER N N 114.909 0.011 1 77 329 29 GLY C C 173.571 0.000 1 78 329 29 GLY CA C 45.566 0.000 1 79 330 30 PHE H H 7.963 0.002 1 80 330 30 PHE C C 175.416 0.026 1 81 330 30 PHE CA C 57.550 0.002 1 82 330 30 PHE CB C 41.006 0.016 1 83 330 30 PHE N N 117.732 0.018 1 84 331 31 GLN H H 9.488 0.003 1 85 331 31 GLN C C 177.248 0.000 1 86 331 31 GLN CA C 54.056 0.000 1 87 331 31 GLN CB C 31.295 0.000 1 88 331 31 GLN N N 121.595 0.024 1 89 333 33 PRO C C 177.062 0.000 1 90 333 33 PRO CA C 63.626 0.000 1 91 333 33 PRO CB C 34.619 0.000 1 92 334 34 PHE H H 8.598 0.002 1 93 334 34 PHE C C 176.658 0.027 1 94 334 34 PHE CA C 61.689 0.029 1 95 334 34 PHE CB C 38.882 0.017 1 96 334 34 PHE N N 126.834 0.021 1 97 335 35 ARG H H 8.595 0.002 1 98 335 35 ARG C C 176.387 0.021 1 99 335 35 ARG CA C 60.018 0.019 1 100 335 35 ARG CB C 29.806 0.019 1 101 335 35 ARG N N 117.118 0.022 1 102 336 36 SER H H 7.139 0.002 1 103 336 36 SER C C 174.699 0.026 1 104 336 36 SER CA C 62.143 0.044 1 105 336 36 SER CB C 62.826 0.048 1 106 336 36 SER N N 111.965 0.030 1 107 337 37 GLU H H 7.468 0.002 1 108 337 37 GLU C C 178.423 0.025 1 109 337 37 GLU CA C 59.252 0.018 1 110 337 37 GLU CB C 29.045 0.001 1 111 337 37 GLU N N 123.414 0.021 1 112 338 38 LEU H H 7.965 0.002 1 113 338 38 LEU C C 177.734 0.038 1 114 338 38 LEU CA C 57.557 0.015 1 115 338 38 LEU CB C 41.429 0.018 1 116 338 38 LEU N N 119.482 0.032 1 117 339 39 ARG H H 7.703 0.003 1 118 339 39 ARG C C 176.966 0.027 1 119 339 39 ARG CA C 59.746 0.015 1 120 339 39 ARG CB C 29.642 0.006 1 121 339 39 ARG N N 117.724 0.022 1 122 340 40 ASP H H 8.405 0.006 1 123 340 40 ASP C C 179.809 0.023 1 124 340 40 ASP CA C 57.509 0.017 1 125 340 40 ASP CB C 39.094 0.016 1 126 340 40 ASP N N 118.005 0.021 1 127 341 41 LYS H H 8.070 0.002 1 128 341 41 LYS C C 177.674 0.027 1 129 341 41 LYS CA C 60.367 0.012 1 130 341 41 LYS CB C 33.240 0.003 1 131 341 41 LYS N N 120.774 0.015 1 132 342 42 ALA H H 7.758 0.003 1 133 342 42 ALA C C 179.327 0.030 1 134 342 42 ALA CA C 55.599 0.011 1 135 342 42 ALA CB C 16.103 0.008 1 136 342 42 ALA N N 119.445 0.025 1 137 343 43 LEU H H 8.360 0.006 1 138 343 43 LEU C C 182.373 0.036 1 139 343 43 LEU CA C 57.562 0.008 1 140 343 43 LEU CB C 41.369 0.007 1 141 343 43 LEU N N 117.983 0.025 1 142 344 44 GLU H H 8.374 0.003 1 143 344 44 GLU C C 177.457 0.031 1 144 344 44 GLU CA C 59.393 0.023 1 145 344 44 GLU CB C 29.860 0.015 1 146 344 44 GLU N N 123.612 0.018 1 147 345 45 LEU H H 7.089 0.002 1 148 345 45 LEU C C 175.861 0.024 1 149 345 45 LEU CA C 54.004 0.008 1 150 345 45 LEU CB C 42.087 0.010 1 151 345 45 LEU N N 114.168 0.031 1 152 346 46 GLY H H 7.823 0.002 1 153 346 46 GLY C C 175.327 0.026 1 154 346 46 GLY CA C 45.109 0.008 1 155 346 46 GLY N N 105.718 0.030 1 156 347 47 ALA H H 7.669 0.002 1 157 347 47 ALA C C 176.631 0.030 1 158 347 47 ALA CA C 51.737 0.006 1 159 347 47 ALA CB C 19.360 0.002 1 160 347 47 ALA N N 121.522 0.029 1 161 348 48 LYS H H 8.289 0.003 1 162 348 48 LYS C C 174.648 0.030 1 163 348 48 LYS CA C 54.276 0.000 1 164 348 48 LYS CB C 34.970 0.001 1 165 348 48 LYS N N 116.787 0.031 1 166 349 49 TYR H H 8.649 0.002 1 167 349 49 TYR C C 175.028 0.029 1 168 349 49 TYR CA C 56.242 0.015 1 169 349 49 TYR CB C 42.575 0.008 1 170 349 49 TYR N N 121.326 0.027 1 171 350 50 ARG H H 8.080 0.002 1 172 350 50 ARG C C 173.673 0.000 1 173 350 50 ARG CA C 51.082 0.000 1 174 350 50 ARG CB C 31.677 0.000 1 175 350 50 ARG N N 127.212 0.015 1 176 351 51 PRO C C 175.531 0.000 1 177 351 51 PRO CA C 63.810 0.000 1 178 351 51 PRO CB C 32.207 0.000 1 179 352 52 ASP H H 7.446 0.002 1 180 352 52 ASP C C 172.738 0.025 1 181 352 52 ASP CA C 51.519 0.005 1 182 352 52 ASP CB C 43.503 0.005 1 183 352 52 ASP N N 116.035 0.028 1 184 353 53 TRP H H 9.015 0.002 1 185 353 53 TRP C C 176.248 0.025 1 186 353 53 TRP CA C 59.739 0.016 1 187 353 53 TRP CB C 28.993 0.002 1 188 353 53 TRP N N 118.992 0.017 1 189 354 54 THR H H 7.233 0.009 1 190 354 54 THR C C 175.492 0.000 1 191 354 54 THR CA C 59.716 0.000 1 192 354 54 THR CB C 73.016 0.000 1 193 354 54 THR N N 119.024 0.020 1 194 355 55 ARG C C 176.658 0.000 1 195 355 55 ARG CA C 58.369 0.000 1 196 355 55 ARG CB C 29.679 0.000 1 197 356 56 ASP H H 7.804 0.002 1 198 356 56 ASP C C 175.577 0.026 1 199 356 56 ASP CA C 51.967 0.012 1 200 356 56 ASP CB C 40.144 0.013 1 201 356 56 ASP N N 113.647 0.024 1 202 357 57 SER H H 6.866 0.002 1 203 357 57 SER C C 173.354 0.000 1 204 357 57 SER CA C 60.663 0.023 1 205 357 57 SER CB C 61.343 0.034 1 206 357 57 SER N N 116.926 0.022 1 207 358 58 THR H H 9.312 0.002 1 208 358 58 THR C C 175.788 0.031 1 209 358 58 THR CA C 63.100 0.030 1 210 358 58 THR CB C 69.982 0.001 1 211 358 58 THR N N 112.860 0.025 1 212 359 59 HIS H H 8.181 0.007 1 213 359 59 HIS C C 173.014 0.022 1 214 359 59 HIS CA C 57.005 0.021 1 215 359 59 HIS CB C 34.674 0.015 1 216 359 59 HIS N N 123.100 0.026 1 217 360 60 LEU H H 9.356 0.002 1 218 360 60 LEU C C 174.901 0.034 1 219 360 60 LEU CA C 53.206 0.013 1 220 360 60 LEU CB C 43.528 0.001 1 221 360 60 LEU N N 125.382 0.024 1 222 361 61 ILE H H 9.740 0.002 1 223 361 61 ILE C C 175.717 0.020 1 224 361 61 ILE CA C 59.472 0.024 1 225 361 61 ILE CB C 36.299 0.003 1 226 361 61 ILE N N 128.486 0.024 1 227 362 62 CYS H H 8.346 0.003 1 228 362 62 CYS C C 174.176 0.024 1 229 362 62 CYS CA C 57.502 0.019 1 230 362 62 CYS CB C 30.630 0.003 1 231 362 62 CYS N N 126.609 0.024 1 232 363 63 ALA H H 7.993 0.002 1 233 363 63 ALA C C 177.002 0.023 1 234 363 63 ALA CA C 54.669 0.026 1 235 363 63 ALA CB C 19.499 0.009 1 236 363 63 ALA N N 128.463 0.020 1 237 364 64 PHE H H 7.403 0.003 1 238 364 64 PHE C C 173.968 0.032 1 239 364 64 PHE CA C 55.490 0.011 1 240 364 64 PHE CB C 41.493 0.005 1 241 364 64 PHE N N 111.569 0.018 1 242 365 65 ALA H H 8.605 0.003 1 243 365 65 ALA C C 176.939 0.028 1 244 365 65 ALA CA C 52.209 0.003 1 245 365 65 ALA CB C 18.714 0.011 1 246 365 65 ALA N N 121.793 0.019 1 247 366 66 ASN H H 5.831 0.005 1 248 366 66 ASN C C 174.570 0.029 1 249 366 66 ASN CA C 54.211 0.000 1 250 366 66 ASN CB C 36.427 0.029 1 251 366 66 ASN N N 109.436 0.035 1 252 367 67 THR H H 7.077 0.002 1 253 367 67 THR C C 173.817 0.000 1 254 367 67 THR CA C 60.168 0.000 1 255 367 67 THR CB C 68.762 0.000 1 256 367 67 THR N N 110.074 0.031 1 257 368 68 PRO C C 179.513 0.000 1 258 368 68 PRO CA C 66.033 0.000 1 259 368 68 PRO CB C 31.818 0.000 1 260 369 69 LYS H H 8.067 0.003 1 261 369 69 LYS C C 177.223 0.024 1 262 369 69 LYS CA C 58.152 0.034 1 263 369 69 LYS CB C 31.715 0.019 1 264 369 69 LYS N N 116.539 0.018 1 265 370 70 TYR H H 7.558 0.003 1 266 370 70 TYR C C 176.176 0.032 1 267 370 70 TYR CA C 61.450 0.025 1 268 370 70 TYR CB C 37.709 0.013 1 269 370 70 TYR N N 119.314 0.023 1 270 371 71 SER H H 8.150 0.002 1 271 371 71 SER C C 177.214 0.036 1 272 371 71 SER CA C 61.793 0.021 1 273 371 71 SER CB C 62.609 0.054 1 274 371 71 SER N N 112.992 0.020 1 275 372 72 GLN H H 8.043 0.003 1 276 372 72 GLN C C 178.236 0.023 1 277 372 72 GLN CA C 58.349 0.014 1 278 372 72 GLN CB C 28.355 0.007 1 279 372 72 GLN N N 122.696 0.026 1 280 373 73 VAL H H 8.069 0.002 1 281 373 73 VAL C C 178.221 0.020 1 282 373 73 VAL CA C 66.539 0.010 1 283 373 73 VAL CB C 29.887 0.035 1 284 373 73 VAL N N 119.784 0.020 1 285 374 74 LEU H H 8.383 0.002 1 286 374 74 LEU C C 181.591 0.026 1 287 374 74 LEU CA C 58.063 0.011 1 288 374 74 LEU CB C 41.800 0.038 1 289 374 74 LEU N N 123.113 0.026 1 290 375 75 GLY H H 7.668 0.003 1 291 375 75 GLY C C 174.954 0.028 1 292 375 75 GLY CA C 46.521 0.004 1 293 375 75 GLY N N 105.626 0.029 1 294 376 76 LEU H H 7.202 0.005 1 295 376 76 LEU C C 177.711 0.032 1 296 376 76 LEU CA C 54.691 0.005 1 297 376 76 LEU CB C 42.424 0.023 1 298 376 76 LEU N N 118.972 0.023 1 299 377 77 GLY H H 7.862 0.003 1 300 377 77 GLY C C 175.528 0.024 1 301 377 77 GLY CA C 45.763 0.011 1 302 377 77 GLY N N 108.466 0.029 1 303 378 78 GLY H H 7.745 0.002 1 304 378 78 GLY C C 171.730 0.029 1 305 378 78 GLY CA C 44.688 0.006 1 306 378 78 GLY N N 105.823 0.034 1 307 379 79 ARG H H 7.528 0.004 1 308 379 79 ARG C C 174.340 0.025 1 309 379 79 ARG CA C 55.747 0.005 1 310 379 79 ARG CB C 30.954 0.007 1 311 379 79 ARG N N 119.151 0.028 1 312 380 80 ILE H H 8.230 0.002 1 313 380 80 ILE C C 176.039 0.028 1 314 380 80 ILE CA C 61.077 0.016 1 315 380 80 ILE CB C 38.555 0.003 1 316 380 80 ILE N N 124.916 0.037 1 317 381 81 VAL H H 9.516 0.002 1 318 381 81 VAL C C 173.976 0.030 1 319 381 81 VAL CA C 58.754 0.006 1 320 381 81 VAL CB C 36.529 0.024 1 321 381 81 VAL N N 122.015 0.019 1 322 382 82 ARG H H 8.486 0.002 1 323 382 82 ARG C C 179.253 0.030 1 324 382 82 ARG CA C 56.032 0.024 1 325 382 82 ARG CB C 32.975 0.004 1 326 382 82 ARG N N 118.559 0.015 1 327 383 83 LYS H H 9.976 0.002 1 328 383 83 LYS C C 176.717 0.031 1 329 383 83 LYS CA C 58.925 0.009 1 330 383 83 LYS CB C 32.819 0.065 1 331 383 83 LYS N N 119.446 0.028 1 332 384 84 GLU H H 9.081 0.002 1 333 384 84 GLU C C 175.684 0.023 1 334 384 84 GLU CA C 61.364 0.016 1 335 384 84 GLU CB C 28.159 0.004 1 336 384 84 GLU N N 119.536 0.022 1 337 385 85 TRP H H 7.924 0.002 1 338 385 85 TRP C C 177.749 0.037 1 339 385 85 TRP CA C 61.196 0.045 1 340 385 85 TRP CB C 28.325 0.009 1 341 385 85 TRP N N 120.085 0.031 1 342 386 86 VAL H H 6.921 0.003 1 343 386 86 VAL C C 177.023 0.037 1 344 386 86 VAL CA C 66.112 0.027 1 345 386 86 VAL CB C 31.974 0.010 1 346 386 86 VAL N N 115.779 0.031 1 347 387 87 LEU H H 7.184 0.003 1 348 387 87 LEU C C 179.774 0.023 1 349 387 87 LEU CA C 57.897 0.019 1 350 387 87 LEU CB C 40.657 0.012 1 351 387 87 LEU N N 115.308 0.025 1 352 388 88 ASP H H 9.128 0.003 1 353 388 88 ASP C C 178.351 0.027 1 354 388 88 ASP CA C 57.490 0.047 1 355 388 88 ASP CB C 38.634 0.008 1 356 388 88 ASP N N 121.068 0.031 1 357 389 89 CYS H H 7.918 0.002 1 358 389 89 CYS C C 176.662 0.030 1 359 389 89 CYS CA C 63.676 0.023 1 360 389 89 CYS CB C 27.390 0.002 1 361 389 89 CYS N N 119.198 0.024 1 362 390 90 HIS H H 7.929 0.007 1 363 390 90 HIS C C 177.127 0.023 1 364 390 90 HIS CA C 61.789 0.017 1 365 390 90 HIS CB C 31.654 0.007 1 366 390 90 HIS N N 116.365 0.020 1 367 391 91 ARG H H 8.220 0.003 1 368 391 91 ARG C C 178.870 0.029 1 369 391 91 ARG CA C 59.148 0.018 1 370 391 91 ARG CB C 30.812 0.004 1 371 391 91 ARG N N 118.195 0.027 1 372 392 92 MET H H 8.490 0.002 1 373 392 92 MET C C 175.104 0.030 1 374 392 92 MET CA C 55.797 0.013 1 375 392 92 MET CB C 31.983 0.000 1 376 392 92 MET N N 114.154 0.026 1 377 393 93 ARG H H 7.724 0.003 1 378 393 93 ARG C C 174.545 0.025 1 379 393 93 ARG CA C 56.774 0.055 1 380 393 93 ARG CB C 27.068 0.036 1 381 393 93 ARG N N 118.061 0.019 1 382 394 94 ARG H H 7.949 0.002 1 383 394 94 ARG C C 172.869 0.027 1 384 394 94 ARG CA C 54.738 0.006 1 385 394 94 ARG CB C 33.672 0.005 1 386 394 94 ARG N N 114.483 0.017 1 387 395 95 ARG H H 8.797 0.002 1 388 395 95 ARG C C 175.238 0.027 1 389 395 95 ARG CA C 55.594 0.028 1 390 395 95 ARG CB C 29.055 0.012 1 391 395 95 ARG N N 120.594 0.022 1 392 396 96 LEU H H 7.614 0.002 1 393 396 96 LEU C C 175.287 0.000 1 394 396 96 LEU CA C 52.872 0.000 1 395 396 96 LEU CB C 41.406 0.000 1 396 396 96 LEU N N 131.766 0.019 1 397 397 97 PRO C C 178.057 0.000 1 398 397 97 PRO CA C 63.243 0.000 1 399 397 97 PRO CB C 32.042 0.000 1 400 398 98 SER H H 8.720 0.002 1 401 398 98 SER C C 176.978 0.000 1 402 398 98 SER CA C 60.961 0.060 1 403 398 98 SER CB C 62.370 0.044 1 404 398 98 SER N N 119.782 0.025 1 405 399 99 ARG H H 8.026 0.003 1 406 399 99 ARG C C 177.682 0.027 1 407 399 99 ARG CA C 59.682 0.009 1 408 399 99 ARG CB C 29.931 0.026 1 409 399 99 ARG N N 121.506 0.025 1 410 400 100 ARG H H 7.957 0.006 1 411 400 100 ARG C C 175.705 0.022 1 412 400 100 ARG CA C 57.460 0.004 1 413 400 100 ARG CB C 29.752 0.027 1 414 400 100 ARG N N 116.303 0.032 1 415 401 101 TYR H H 8.153 0.002 1 416 401 101 TYR C C 174.718 0.022 1 417 401 101 TYR CA C 57.119 0.036 1 418 401 101 TYR CB C 40.269 0.015 1 419 401 101 TYR N N 116.364 0.025 1 420 402 102 LEU H H 7.213 0.002 1 421 402 102 LEU C C 178.177 0.030 1 422 402 102 LEU CA C 56.139 0.006 1 423 402 102 LEU CB C 42.781 0.006 1 424 402 102 LEU N N 120.602 0.018 1 425 403 103 MET H H 9.042 0.004 1 426 403 103 MET C C 175.421 0.027 1 427 403 103 MET CA C 56.252 0.017 1 428 403 103 MET CB C 34.758 0.005 1 429 403 103 MET N N 123.200 0.014 1 430 404 104 ALA H H 8.156 0.005 1 431 404 104 ALA C C 176.220 0.035 1 432 404 104 ALA CA C 51.984 0.009 1 433 404 104 ALA CB C 21.160 0.010 1 434 404 104 ALA N N 123.058 0.045 1 435 405 105 GLY H H 8.249 0.002 1 436 405 105 GLY C C 171.710 0.000 1 437 405 105 GLY CA C 44.475 0.000 1 438 405 105 GLY N N 107.251 0.031 1 439 406 106 PRO C C 177.499 0.000 1 440 406 106 PRO CA C 63.551 0.000 1 441 406 106 PRO CB C 31.990 0.000 1 442 407 107 GLY H H 8.563 0.002 1 443 407 107 GLY C C 173.594 0.022 1 444 407 107 GLY CA C 45.336 0.004 1 445 407 107 GLY N N 110.307 0.032 1 446 408 108 SER H H 7.832 0.002 1 447 408 108 SER C C 178.731 0.000 1 448 408 108 SER CA C 59.997 0.000 1 449 408 108 SER CB C 64.990 0.000 1 450 408 108 SER N N 121.059 0.029 1 stop_ save_