################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 26957 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 26957 1 2 '3D 1H-15N TOCSY' . . . 26957 1 3 '3D 1H-15N NOESY' . . . 26957 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 1 $SPARKY . . 26957 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 4 4 ALA H H 1 8.207 0.01 . 1 . . . . 260 ALA H . 26957 1 2 . 1 1 4 4 ALA HA H 1 4.23 0.01 . 1 . . . . 260 ALA HA . 26957 1 3 . 1 1 4 4 ALA N N 15 125.923 0.1 . 1 . . . . 260 ALA N . 26957 1 4 . 1 1 5 5 SER H H 1 8.151 0.01 . 1 . . . . 261 SER H . 26957 1 5 . 1 1 5 5 SER HA H 1 4.32 0.01 . 1 . . . . 261 SER HA . 26957 1 6 . 1 1 5 5 SER N N 15 114.730 0.1 . 1 . . . . 261 SER N . 26957 1 7 . 1 1 6 6 ALA H H 1 8.253 0.01 . 5 . . . . 262 ALA H . 26957 1 8 . 1 1 6 6 ALA HA H 1 4.19 0.01 . 5 . . . . 262 ALA HA . 26957 1 9 . 1 1 6 6 ALA N N 15 125.495 0.1 . 5 . . . . 262 ALA N . 26957 1 10 . 1 1 7 7 GLY H H 1 8.254 0.01 . 1 . . . . 263 GLY H . 26957 1 11 . 1 1 7 7 GLY HA2 H 1 3.84 0.01 . 2 . . . . 263 GLY HA2 . 26957 1 12 . 1 1 7 7 GLY HA3 H 1 3.84 0.01 . 2 . . . . 263 GLY HA3 . 26957 1 13 . 1 1 7 7 GLY N N 15 107.822 0.1 . 1 . . . . 263 GLY N . 26957 1 14 . 1 1 8 8 ARG H H 1 8.207 0.01 . 1 . . . . 264 ARG H . 26957 1 15 . 1 1 8 8 ARG HA H 1 4.24 0.1 . 1 . . . . 264 ARG HA . 26957 1 16 . 1 1 8 8 ARG N N 15 120.705 0.1 . 1 . . . . 264 ARG N . 26957 1 17 . 1 1 9 9 ILE H H 1 8.146 0.01 . 1 . . . . 265 ILE H . 26957 1 18 . 1 1 9 9 ILE HA H 1 4.02 0.01 . 1 . . . . 265 ILE HA . 26957 1 19 . 1 1 9 9 ILE N N 15 122.725 0.1 . 1 . . . . 265 ILE N . 26957 1 20 . 1 1 10 10 GLU H H 1 8.466 0.01 . 1 . . . . 266 GLU H . 26957 1 21 . 1 1 10 10 GLU HA H 1 4.18 0.01 . 1 . . . . 266 GLU HA . 26957 1 22 . 1 1 10 10 GLU N N 15 125.766 0.1 . 1 . . . . 266 GLU N . 26957 1 23 . 1 1 11 11 ARG H H 1 8.093 0.01 . 1 . . . . 267 ARG H . 26957 1 24 . 1 1 11 11 ARG HA H 1 4.29 0.01 . 1 . . . . 267 ARG HA . 26957 1 25 . 1 1 11 11 ARG N N 15 120.353 0.1 . 1 . . . . 267 ARG N . 26957 1 26 . 1 1 12 12 ARG H H 1 8.295 0.01 . 5 . . . . 268 ARG H . 26957 1 27 . 1 1 12 12 ARG HA H 1 4.19 0.01 . 5 . . . . 268 ARG HA . 26957 1 28 . 1 1 12 12 ARG N N 15 122.235 0.1 . 5 . . . . 268 ARG N . 26957 1 29 . 1 1 13 13 ARG H H 1 7.991 0.01 . 1 . . . . 269 ARG H . 26957 1 30 . 1 1 13 13 ARG HA H 1 4.55 0.01 . 1 . . . . 269 ARG HA . 26957 1 31 . 1 1 13 13 ARG N N 15 120.620 0.1 . 1 . . . . 269 ARG N . 26957 1 32 . 1 1 14 14 ALA H H 1 8.284 0.01 . 1 . . . . 270 ALA H . 26957 1 33 . 1 1 14 14 ALA HA H 1 4.24 0.01 . 1 . . . . 270 ALA HA . 26957 1 34 . 1 1 14 14 ALA N N 15 124.428 0.1 . 1 . . . . 270 ALA N . 26957 1 35 . 1 1 15 15 ARG H H 1 8.218 0.01 . 5 . . . . 271 ARG H . 26957 1 36 . 1 1 15 15 ARG HA H 1 4.24 0.01 . 5 . . . . 271 ARG HA . 26957 1 37 . 1 1 15 15 ARG N N 15 120.489 0.1 . 5 . . . . 271 ARG N . 26957 1 38 . 1 1 16 16 ALA H H 1 8.206 0.01 . 5 . . . . 272 ALA H . 26957 1 39 . 1 1 16 16 ALA HA H 1 4.19 0.01 . 5 . . . . 272 ALA HA . 26957 1 40 . 1 1 16 16 ALA N N 15 125.360 0.1 . 5 . . . . 272 ALA N . 26957 1 41 . 1 1 17 17 ALA H H 1 8.190 0.01 . 1 . . . . 273 ALA H . 26957 1 42 . 1 1 17 17 ALA HA H 1 4.22 0.01 . 1 . . . . 273 ALA HA . 26957 1 43 . 1 1 17 17 ALA N N 15 123.657 0.1 . 1 . . . . 273 ALA N . 26957 1 44 . 1 1 18 18 VAL H H 1 7.981 0.01 . 1 . . . . 274 VAL H . 26957 1 45 . 1 1 18 18 VAL HA H 1 4.00 0.01 . 1 . . . . 274 VAL HA . 26957 1 46 . 1 1 18 18 VAL N N 15 119.300 0.1 . 1 . . . . 274 VAL N . 26957 1 47 . 1 1 19 19 ALA H H 1 8.297 0.01 . 1 . . . . 275 ALA H . 26957 1 48 . 1 1 19 19 ALA HA H 1 4.23 0.01 . 1 . . . . 275 ALA HA . 26957 1 49 . 1 1 19 19 ALA N N 15 127.893 0.1 . 1 . . . . 275 ALA N . 26957 1 50 . 1 1 20 20 GLY H H 1 8.301 0.01 . 1 . . . . 276 GLY H . 26957 1 51 . 1 1 20 20 GLY HA2 H 1 3.86 0.01 . 2 . . . . 276 GLY HA2 . 26957 1 52 . 1 1 20 20 GLY HA3 H 1 3.86 0.01 . 2 . . . . 276 GLY HA3 . 26957 1 53 . 1 1 20 20 GLY N N 15 108.357 0.1 . 1 . . . . 276 GLY N . 26957 1 54 . 1 1 21 21 ARG H H 1 8.293 0.01 . 5 . . . . 277 ARG H . 26957 1 55 . 1 1 21 21 ARG HA H 1 4.19 0.01 . 5 . . . . 277 ARG HA . 26957 1 56 . 1 1 21 21 ARG N N 15 122.622 0.1 . 5 . . . . 277 ARG N . 26957 1 57 . 1 1 22 22 ASP H H 1 8.345 0.01 . 1 . . . . 278 ASP H . 26957 1 58 . 1 1 22 22 ASP HA H 1 4.52 0.01 . 1 . . . . 278 ASP HA . 26957 1 59 . 1 1 22 22 ASP N N 15 121.170 0.1 . 1 . . . . 278 ASP N . 26957 1 60 . 1 1 23 23 ALA H H 1 8.295 0.01 . 1 . . . . 279 ALA H . 26957 1 61 . 1 1 23 23 ALA HA H 1 4.23 0.01 . 1 . . . . 279 ALA HA . 26957 1 62 . 1 1 23 23 ALA N N 15 123.621 0.1 . 1 . . . . 279 ALA N . 26957 1 63 . 1 1 24 24 THR H H 1 8.107 0.01 . 1 . . . . 280 THR H . 26957 1 64 . 1 1 24 24 THR HA H 1 4.22 0.01 . 1 . . . . 280 THR HA . 26957 1 65 . 1 1 24 24 THR N N 15 111.574 0.1 . 1 . . . . 280 THR N . 26957 1 66 . 1 1 25 25 GLY H H 1 8.207 0.01 . 1 . . . . 281 GLY H . 26957 1 67 . 1 1 25 25 GLY HA2 H 1 3.84 0.01 . 2 . . . . 281 GLY HA2 . 26957 1 68 . 1 1 25 25 GLY HA3 H 1 3.84 0.01 . 2 . . . . 281 GLY HA3 . 26957 1 69 . 1 1 25 25 GLY N N 15 110.675 0.1 . 1 . . . . 281 GLY N . 26957 1 70 . 1 1 26 26 ARG H H 1 8.322 0.01 . 5 . . . . 282 ARG H . 26957 1 71 . 1 1 26 26 ARG HA H 1 4.20 0.01 . 5 . . . . 282 ARG HA . 26957 1 72 . 1 1 26 26 ARG N N 15 122.969 0.1 . 5 . . . . 282 ARG N . 26957 1 73 . 1 1 27 27 PHE H H 1 8.190 0.01 . 1 . . . . 283 PHE H . 26957 1 74 . 1 1 27 27 PHE HA H 1 4.22 0.01 . 1 . . . . 283 PHE HA . 26957 1 75 . 1 1 27 27 PHE N N 15 123.657 0.1 . 1 . . . . 283 PHE N . 26957 1 76 . 1 1 28 28 THR H H 1 7.967 0.01 . 1 . . . . 284 THR H . 26957 1 77 . 1 1 28 28 THR HA H 1 4.22 0.01 . 1 . . . . 284 THR HA . 26957 1 78 . 1 1 28 28 THR N N 15 116.686 0.1 . 1 . . . . 284 THR N . 26957 1 79 . 1 1 29 29 ALA H H 1 8.249 0.01 . 5 . . . . 285 ALA H . 26957 1 80 . 1 1 29 29 ALA HA H 1 4.22 0.01 . 5 . . . . 285 ALA HA . 26957 1 81 . 1 1 29 29 ALA N N 15 126.275 0.1 . 5 . . . . 285 ALA N . 26957 1 82 . 1 1 30 30 GLY H H 1 8.304 0.01 . 1 . . . . 286 GLY H . 26957 1 83 . 1 1 30 30 GLY HA2 H 1 3.86 0.01 . 2 . . . . 286 GLY HA2 . 26957 1 84 . 1 1 30 30 GLY HA3 H 1 3.86 0.01 . 2 . . . . 286 GLY HA3 . 26957 1 85 . 1 1 30 30 GLY N N 15 107.764 0.1 . 1 . . . . 286 GLY N . 26957 1 86 . 1 1 31 31 GLN H H 1 8.328 0.01 . 1 . . . . 287 GLN H . 26957 1 87 . 1 1 31 31 GLN HA H 1 4.21 0.01 . 1 . . . . 287 GLN HA . 26957 1 88 . 1 1 31 31 GLN N N 15 121.175 0.1 . 1 . . . . 287 GLN N . 26957 1 89 . 1 1 33 33 ARG H H 1 8.028 0.01 . 5 . . . . 289 ARG H . 26957 1 90 . 1 1 33 33 ARG HA H 1 4.24 0.01 . 5 . . . . 289 ARG HA . 26957 1 91 . 1 1 33 33 ARG N N 15 121.094 0.1 . 5 . . . . 289 ARG N . 26957 1 92 . 1 1 227 227 ALA H H 1 8.329 0.01 . 5 . . . . 483 ALA H . 26957 1 93 . 1 1 227 227 ALA HA H 1 4.19 0.01 . 5 . . . . 483 ALA HA . 26957 1 94 . 1 1 227 227 ALA N N 15 125.250 0.1 . 5 . . . . 483 ALA N . 26957 1 95 . 1 1 228 228 ALA H H 1 8.439 0.01 . 5 . . . . 484 ALA H . 26957 1 96 . 1 1 228 228 ALA HA H 1 4.21 0.01 . 5 . . . . 484 ALA HA . 26957 1 97 . 1 1 228 228 ALA N N 15 124.744 0.1 . 5 . . . . 484 ALA N . 26957 1 98 . 1 1 229 229 LEU H H 1 7.925 0.01 . 1 . . . . 485 LEU H . 26957 1 99 . 1 1 229 229 LEU HA H 1 4.15 0.01 . 1 . . . . 485 LEU HA . 26957 1 100 . 1 1 229 229 LEU N N 15 120.455 0.1 . 1 . . . . 485 LEU N . 26957 1 101 . 1 1 230 230 THR H H 1 8.151 0.01 . 1 . . . . 486 THR H . 26957 1 102 . 1 1 230 230 THR HA H 1 4.32 0.01 . 1 . . . . 486 THR HA . 26957 1 103 . 1 1 230 230 THR N N 15 114.730 0.1 . 1 . . . . 486 THR N . 26957 1 104 . 1 1 231 231 GLY H H 1 7.909 0.01 . 1 . . . . 487 GLY H . 26957 1 105 . 1 1 231 231 GLY HA2 H 1 3.73 0.01 . 2 . . . . 487 GLY HA2 . 26957 1 106 . 1 1 231 231 GLY HA3 H 1 3.73 0.01 . 2 . . . . 487 GLY HA3 . 26957 1 107 . 1 1 231 231 GLY N N 15 117.396 0.1 . 1 . . . . 487 GLY N . 26957 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 7 26957 1 1 38 26957 1 1 79 26957 1 1 92 26957 1 1 95 26957 1 2 8 26957 1 2 39 26957 1 2 80 26957 1 2 93 26957 1 2 96 26957 1 3 9 26957 1 3 40 26957 1 3 81 26957 1 3 94 26957 1 3 97 26957 1 4 26 26957 1 4 35 26957 1 4 54 26957 1 4 70 26957 1 4 89 26957 1 5 27 26957 1 5 36 26957 1 5 55 26957 1 5 71 26957 1 5 90 26957 1 6 28 26957 1 6 37 26957 1 6 56 26957 1 6 72 26957 1 6 91 26957 1 stop_ save_