################################### # 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 28026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 28026 1 2 '3D HNCACB' . . . 28026 1 3 '3D HN(CA)NNH' . . . 28026 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 4 4 GLY N N 15 110.288 0.079 . . . . . . . 328 G N . 28026 1 2 . 1 . 1 5 5 ASP H H 1 8.174 0.005 . . . . . . . 329 D HN . 28026 1 3 . 1 . 1 5 5 ASP N N 15 120.811 0.014 . . . . . . . 329 D N . 28026 1 4 . 1 . 1 6 6 VAL H H 1 7.987 0.005 . . . . . . . 330 V HN . 28026 1 5 . 1 . 1 6 6 VAL N N 15 119.449 0.025 . . . . . . . 330 V N . 28026 1 6 . 1 . 1 7 7 GLU H H 1 8.428 0.002 . . . . . . . 331 E HN . 28026 1 7 . 1 . 1 7 7 GLU N N 15 124.771 0.006 . . . . . . . 331 E N . 28026 1 8 . 1 . 1 8 8 GLU H H 1 8.356 0.005 . . . . . . . 332 E HN . 28026 1 9 . 1 . 1 8 8 GLU N N 15 122.231 0.010 . . . . . . . 332 E N . 28026 1 10 . 1 . 1 10 10 GLU H H 1 8.366 0.005 . . . . . . . 334 E HN . 28026 1 11 . 1 . 1 10 10 GLU N N 15 121.973 0.007 . . . . . . . 334 E N . 28026 1 12 . 1 . 1 11 11 THR H H 1 8.249 0.002 . . . . . . . 335 T HN . 28026 1 13 . 1 . 1 11 11 THR N N 15 116.440 0.058 . . . . . . . 335 T N . 28026 1 14 . 1 . 1 12 12 ILE H H 1 8.197 0.003 . . . . . . . 336 I HN . 28026 1 15 . 1 . 1 12 12 ILE N N 15 125.861 0.015 . . . . . . . 336 I N . 28026 1 16 . 1 . 1 14 14 ASP H H 1 8.399 0.004 . . . . . . . 338 D HN . 28026 1 17 . 1 . 1 14 14 ASP N N 15 120.995 0.011 . . . . . . . 338 D N . 28026 1 18 . 1 . 1 15 15 SER H H 1 8.182 0.002 . . . . . . . 339 S HN . 28026 1 19 . 1 . 1 15 15 SER N N 15 115.517 0.031 . . . . . . . 339 S N . 28026 1 20 . 1 . 1 16 16 GLU H H 1 8.358 0.001 . . . . . . . 340 E HN . 28026 1 21 . 1 . 1 16 16 GLU N N 15 122.203 0.029 . . . . . . . 340 E N . 28026 1 22 . 1 . 1 17 17 GLN H H 1 8.070 0.003 . . . . . . . 341 Q HN . 28026 1 23 . 1 . 1 17 17 GLN N N 15 119.748 0.007 . . . . . . . 341 Q N . 28026 1 24 . 1 . 1 18 18 ASP H H 1 8.225 0.003 . . . . . . . 342 D HN . 28026 1 25 . 1 . 1 18 18 ASP N N 15 121.099 0.055 . . . . . . . 342 D N . 28026 1 26 . 1 . 1 19 19 ILE H H 1 7.910 0.003 . . . . . . . 343 I HN . 28026 1 27 . 1 . 1 19 19 ILE N N 15 120.265 0.005 . . . . . . . 343 I N . 28026 1 28 . 1 . 1 20 20 ARG H H 1 8.185 0.003 . . . . . . . 344 R HN . 28026 1 29 . 1 . 1 20 20 ARG N N 15 125.572 0.020 . . . . . . . 344 R N . 28026 1 30 . 1 . 1 22 22 ARG H H 1 8.269 0.003 . . . . . . . 346 R HN . 28026 1 31 . 1 . 1 22 22 ARG N N 15 120.806 0.046 . . . . . . . 346 R N . 28026 1 32 . 1 . 1 23 23 PHE H H 1 8.111 0.002 . . . . . . . 347 F HN . 28026 1 33 . 1 . 1 23 23 PHE N N 15 120.482 0.003 . . . . . . . 347 F N . 28026 1 34 . 1 . 1 25 25 ARG H H 1 8.292 0.006 . . . . . . . 349 R HN . 28026 1 35 . 1 . 1 25 25 ARG N N 15 123.000 0.009 . . . . . . . 349 R N . 28026 1 36 . 1 . 1 26 26 SER H H 1 8.415 0.001 . . . . . . . 350 S HN . 28026 1 37 . 1 . 1 26 26 SER N N 15 117.426 0.010 . . . . . . . 350 S N . 28026 1 38 . 1 . 1 27 27 ARG H H 1 8.392 0.005 . . . . . . . 351 R HN . 28026 1 39 . 1 . 1 27 27 ARG N N 15 123.124 0.018 . . . . . . . 351 R N . 28026 1 40 . 1 . 1 28 28 THR H H 1 8.186 0.003 . . . . . . . 352 T HN . 28026 1 41 . 1 . 1 28 28 THR N N 15 115.508 0.027 . . . . . . . 352 T N . 28026 1 42 . 1 . 1 29 29 VAL H H 1 8.053 0.003 . . . . . . . 353 V HN . 28026 1 43 . 1 . 1 29 29 VAL N N 15 122.200 0.025 . . . . . . . 353 V N . 28026 1 44 . 1 . 1 30 30 ALA H H 1 8.262 0.002 . . . . . . . 354 A HN . 28026 1 45 . 1 . 1 30 30 ALA N N 15 126.923 0.009 . . . . . . . 354 A N . 28026 1 46 . 1 . 1 31 31 GLN H H 1 8.171 0.002 . . . . . . . 355 Q HN . 28026 1 47 . 1 . 1 31 31 GLN N N 15 119.197 0.002 . . . . . . . 355 Q N . 28026 1 48 . 1 . 1 32 32 GLN H H 1 8.285 0.005 . . . . . . . 356 Q HN . 28026 1 49 . 1 . 1 32 32 GLN N N 15 121.146 0.012 . . . . . . . 356 Q N . 28026 1 50 . 1 . 1 33 33 HIS H H 1 8.409 0.006 . . . . . . . 357 H HN . 28026 1 51 . 1 . 1 33 33 HIS N N 15 119.779 0.019 . . . . . . . 357 H N . 28026 1 52 . 1 . 1 34 34 ASP H H 1 8.362 0.004 . . . . . . . 358 D HN . 28026 1 53 . 1 . 1 34 34 ASP N N 15 121.913 0.037 . . . . . . . 358 D N . 28026 1 54 . 1 . 1 35 35 GLU H H 1 8.457 0.002 . . . . . . . 359 E HN . 28026 1 55 . 1 . 1 35 35 GLU N N 15 120.775 0.040 . . . . . . . 359 E N . 28026 1 56 . 1 . 1 36 36 ASP H H 1 8.237 0.003 . . . . . . . 360 D HN . 28026 1 57 . 1 . 1 36 36 ASP N N 15 120.560 0.018 . . . . . . . 360 D N . 28026 1 58 . 1 . 1 37 37 GLY H H 1 8.181 0.001 . . . . . . . 361 G HN . 28026 1 59 . 1 . 1 37 37 GLY N N 15 109.012 0.019 . . . . . . . 361 G N . 28026 1 60 . 1 . 1 38 38 ILE H H 1 7.895 0.002 . . . . . . . 362 I HN . 28026 1 61 . 1 . 1 38 38 ILE N N 15 119.934 0.037 . . . . . . . 362 I N . 28026 1 62 . 1 . 1 39 39 GLU H H 1 8.455 0.002 . . . . . . . 363 E HN . 28026 1 63 . 1 . 1 39 39 GLU N N 15 125.353 0.013 . . . . . . . 363 E N . 28026 1 64 . 1 . 1 40 40 GLU H H 1 8.357 0.003 . . . . . . . 364 E HN . 28026 1 65 . 1 . 1 40 40 GLU N N 15 122.566 0.010 . . . . . . . 364 E N . 28026 1 66 . 1 . 1 41 41 GLU H H 1 8.400 0.002 . . . . . . . 365 E HN . 28026 1 67 . 1 . 1 41 41 GLU N N 15 122.285 0.004 . . . . . . . 365 E N . 28026 1 68 . 1 . 1 42 42 ASP H H 1 8.361 0.005 . . . . . . . 366 D HN . 28026 1 69 . 1 . 1 42 42 ASP N N 15 122.146 0.032 . . . . . . . 366 D N . 28026 1 70 . 1 . 1 47 47 GLU H H 1 8.225 0.002 . . . . . . . 371 E HN . 28026 1 71 . 1 . 1 47 47 GLU N N 15 121.118 0.028 . . . . . . . 371 E N . 28026 1 72 . 1 . 1 48 48 ILE H H 1 8.080 0.008 . . . . . . . 372 I HN . 28026 1 73 . 1 . 1 48 48 ILE N N 15 122.234 0.037 . . . . . . . 372 I N . 28026 1 74 . 1 . 1 49 49 ASP H H 1 8.365 0.004 . . . . . . . 373 D HN . 28026 1 75 . 1 . 1 49 49 ASP N N 15 125.339 0.020 . . . . . . . 373 D N . 28026 1 76 . 1 . 1 50 50 ASP H H 1 8.246 0.003 . . . . . . . 374 D HN . 28026 1 77 . 1 . 1 50 50 ASP N N 15 121.867 0.060 . . . . . . . 374 D N . 28026 1 78 . 1 . 1 51 51 ASP H H 1 8.263 0.010 . . . . . . . 375 D HN . 28026 1 79 . 1 . 1 51 51 ASP N N 15 120.876 0.024 . . . . . . . 375 D N . 28026 1 80 . 1 . 1 52 52 ASP H H 1 8.280 0.002 . . . . . . . 376 D HN . 28026 1 81 . 1 . 1 52 52 ASP N N 15 121.395 0.019 . . . . . . . 376 D N . 28026 1 82 . 1 . 1 53 53 THR H H 1 8.073 0.002 . . . . . . . 377 T HN . 28026 1 83 . 1 . 1 53 53 THR N N 15 114.462 0.018 . . . . . . . 377 T N . 28026 1 84 . 1 . 1 54 54 ILE H H 1 7.989 0.003 . . . . . . . 378 I HN . 28026 1 85 . 1 . 1 54 54 ILE N N 15 123.423 0.032 . . . . . . . 378 I N . 28026 1 86 . 1 . 1 55 55 SER H H 1 8.222 0.003 . . . . . . . 379 S HN . 28026 1 87 . 1 . 1 55 55 SER N N 15 120.063 0.033 . . . . . . . 379 S N . 28026 1 88 . 1 . 1 56 56 ASP H H 1 8.034 0.002 . . . . . . . 380 D HN . 28026 1 89 . 1 . 1 56 56 ASP N N 15 122.797 0.080 . . . . . . . 380 D N . 28026 1 90 . 1 . 1 57 57 TRP H H 1 7.498 0.002 . . . . . . . 381 W HN . 28026 1 91 . 1 . 1 57 57 TRP N N 15 125.456 0.021 . . . . . . . 381 W N . 28026 1 stop_ save_