################################### # 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_