################################### # 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 52404 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name AtREM13 _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' . . . 52404 1 2 '2D 1H-1H TOCSY' . . . 52404 1 3 '2D 1H-1H NOESY' . . . 52404 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 $software_1 . . 52404 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 1 1 GLU H H 1 8.262 0.007 . 1 . . 327 . . 1 GLU H . 52404 1 2 . 1 . 1 1 1 GLU HA H 1 4.172 0.012 . 1 . . 329 . . 1 GLU HA . 52404 1 3 . 1 . 1 1 1 GLU HB2 H 1 1.836 0.015 . 2 . . 330 . . 1 GLU HB2 . 52404 1 4 . 1 . 1 1 1 GLU HB3 H 1 1.956 0.008 . 2 . . 331 . . 1 GLU HB3 . 52404 1 5 . 1 . 1 1 1 GLU HG2 H 1 2.313 0.009 . 2 . . 328 . . 1 GLU HG2 . 52404 1 6 . 1 . 1 1 1 GLU HG3 H 1 2.323 0.016 . 2 . . 969 . . 1 GLU HG3 . 52404 1 7 . 1 . 1 1 1 GLU N N 15 126.036 . . 1 . . 332 . . 1 GLU N . 52404 1 8 . 1 . 1 2 2 MET H H 1 8.455 0.003 . 1 . . 296 . . 2 MET H . 52404 1 9 . 1 . 1 2 2 MET HA H 1 4.373 0.011 . 1 . . 298 . . 2 MET HA . 52404 1 10 . 1 . 1 2 2 MET HB2 H 1 2.426 0.021 . 2 . . 300 . . 2 MET HB2 . 52404 1 11 . 1 . 1 2 2 MET HB3 H 1 2.516 0.013 . 2 . . 301 . . 2 MET HB3 . 52404 1 12 . 1 . 1 2 2 MET HG2 H 1 1.924 0.009 . 2 . . 299 . . 2 MET HG2 . 52404 1 13 . 1 . 1 2 2 MET HG3 H 1 1.996 0.015 . 2 . . 302 . . 2 MET HG3 . 52404 1 14 . 1 . 1 2 2 MET N N 15 121.260 . . 1 . . 297 . . 2 MET N . 52404 1 15 . 1 . 1 3 3 GLY H H 1 8.338 0.012 . 1 . . 310 . . 3 GLY H . 52404 1 16 . 1 . 1 3 3 GLY HA2 H 1 3.866 0.016 . 2 . . 312 . . 3 GLY HA2 . 52404 1 17 . 1 . 1 3 3 GLY HA3 H 1 3.820 0.009 . 2 . . 1883 . . 3 GLY HA3 . 52404 1 18 . 1 . 1 3 3 GLY N N 15 109.843 . . 1 . . 311 . . 3 GLY N . 52404 1 19 . 1 . 1 4 4 ALA H H 1 8.066 0.002 . 1 . . 274 . . 4 ALA H . 52404 1 20 . 1 . 1 4 4 ALA HA H 1 4.143 0.004 . 1 . . 276 . . 4 ALA HA . 52404 1 21 . 1 . 1 4 4 ALA HB1 H 1 1.270 0.011 . 1 . . 277 . . 4 ALA HB1 . 52404 1 22 . 1 . 1 4 4 ALA HB2 H 1 1.270 0.011 . 1 . . 277 . . 4 ALA HB2 . 52404 1 23 . 1 . 1 4 4 ALA HB3 H 1 1.270 0.011 . 1 . . 277 . . 4 ALA HB3 . 52404 1 24 . 1 . 1 4 4 ALA N N 15 123.661 . . 1 . . 275 . . 4 ALA N . 52404 1 25 . 1 . 1 5 5 LYS H H 1 8.142 0.01 . 1 . . 278 . . 5 LYS H . 52404 1 26 . 1 . 1 5 5 LYS HA H 1 4.097 0.007 . 1 . . 282 . . 5 LYS HA . 52404 1 27 . 1 . 1 5 5 LYS HB2 H 1 1.577 0.009 . 1 . . 285 . . 5 LYS HB2 . 52404 1 28 . 1 . 1 5 5 LYS HG2 H 1 1.221 0.013 . 2 . . 280 . . 5 LYS HG2 . 52404 1 29 . 1 . 1 5 5 LYS HG3 H 1 1.153 0.012 . 2 . . 281 . . 5 LYS HG3 . 52404 1 30 . 1 . 1 5 5 LYS HD2 H 1 1.522 0.012 . 1 . . 284 . . 5 LYS HD2 . 52404 1 31 . 1 . 1 5 5 LYS HE2 H 1 2.863 0.008 . 1 . . 283 . . 5 LYS HE2 . 52404 1 32 . 1 . 1 5 5 LYS N N 15 119.479 . . 1 . . 279 . . 5 LYS N . 52404 1 33 . 1 . 1 6 6 TYR H H 1 7.894 0.005 . 1 . . 724 . . 6 TYR H . 52404 1 34 . 1 . 1 6 6 TYR HA H 1 4.430 0.014 . 1 . . 727 . . 6 TYR HA . 52404 1 35 . 1 . 1 6 6 TYR HB2 H 1 2.927 0.01 . 2 . . 725 . . 6 TYR HB2 . 52404 1 36 . 1 . 1 6 6 TYR HB3 H 1 2.862 0.007 . 2 . . 726 . . 6 TYR HB3 . 52404 1 37 . 1 . 1 6 6 TYR HD1 H 1 7.003 0.004 . 1 . . 728 . . 6 TYR HD1 . 52404 1 38 . 1 . 1 6 6 TYR HD2 H 1 7.003 0.004 . 1 . . 728 . . 6 TYR HD2 . 52404 1 39 . 1 . 1 6 6 TYR HE1 H 1 6.719 0.007 . 1 . . 729 . . 6 TYR HE1 . 52404 1 40 . 1 . 1 6 6 TYR HE2 H 1 6.719 0.007 . 1 . . 729 . . 6 TYR HE2 . 52404 1 41 . 1 . 1 6 6 TYR N N 15 120.291 . . 1 . . 1884 . . 6 TYR N . 52404 1 42 . 1 . 1 7 7 ARG H H 1 7.899 0.004 . 1 . . 248 . . 7 ARG H . 52404 1 43 . 1 . 1 7 7 ARG HA H 1 4.155 0.004 . 1 . . 252 . . 7 ARG HA . 52404 1 44 . 1 . 1 7 7 ARG HB2 H 1 1.679 0.007 . 2 . . 251 . . 7 ARG HB2 . 52404 1 45 . 1 . 1 7 7 ARG HB3 H 1 1.587 0.009 . 2 . . 253 . . 7 ARG HB3 . 52404 1 46 . 1 . 1 7 7 ARG HG2 H 1 1.460 0.01 . 1 . . 249 . . 7 ARG HG2 . 52404 1 47 . 1 . 1 7 7 ARG HD2 H 1 3.071 0.008 . 1 . . 250 . . 7 ARG HD2 . 52404 1 48 . 1 . 1 7 7 ARG HE H 1 7.066 0.003 . 1 . . 254 . . 7 ARG HE . 52404 1 49 . 1 . 1 7 7 ARG N N 15 123.404 . . 1 . . 247 . . 7 ARG N . 52404 1 50 . 1 . 1 8 8 ALA H H 1 8.177 0.008 . 1 . . 286 . . 8 ALA H . 52404 1 51 . 1 . 1 8 8 ALA HA H 1 4.237 0.01 . 1 . . 288 . . 8 ALA HA . 52404 1 52 . 1 . 1 8 8 ALA HB1 H 1 1.319 0.006 . 1 . . 289 . . 8 ALA HB1 . 52404 1 53 . 1 . 1 8 8 ALA HB2 H 1 1.319 0.006 . 1 . . 289 . . 8 ALA HB2 . 52404 1 54 . 1 . 1 8 8 ALA HB3 H 1 1.319 0.006 . 1 . . 289 . . 8 ALA HB3 . 52404 1 55 . 1 . 1 8 8 ALA N N 15 125.781 . . 1 . . 287 . . 8 ALA N . 52404 1 56 . 1 . 1 9 9 THR H H 1 8.036 0.01 . 1 . . 261 . . 9 THR H . 52404 1 57 . 1 . 1 9 9 THR HA H 1 4.241 0.013 . 1 . . 264 . . 9 THR HA . 52404 1 58 . 1 . 1 9 9 THR HB H 1 4.141 0.015 . 1 . . 344 . . 9 THR HB . 52404 1 59 . 1 . 1 9 9 THR HG21 H 1 1.127 0.006 . 1 . . 263 . . 9 THR HG21 . 52404 1 60 . 1 . 1 9 9 THR HG22 H 1 1.127 0.006 . 1 . . 263 . . 9 THR HG22 . 52404 1 61 . 1 . 1 9 9 THR HG23 H 1 1.127 0.006 . 1 . . 263 . . 9 THR HG23 . 52404 1 62 . 1 . 1 9 9 THR N N 15 113.011 . . 1 . . 262 . . 9 THR N . 52404 1 63 . 1 . 1 10 10 GLY H H 1 8.272 0.009 . 1 . . 313 . . 10 GLY H . 52404 1 64 . 1 . 1 10 10 GLY HA2 H 1 3.890 0.017 . 1 . . 315 . . 10 GLY HA2 . 52404 1 65 . 1 . 1 10 10 GLY N N 15 111.066 . . 1 . . 314 . . 10 GLY N . 52404 1 66 . 1 . 1 11 11 VAL H H 1 7.919 0.009 . 1 . . 255 . . 11 VAL H . 52404 1 67 . 1 . 1 11 11 VAL HA H 1 4.013 0.011 . 1 . . 257 . . 11 VAL HA . 52404 1 68 . 1 . 1 11 11 VAL HB H 1 1.913 0.004 . 1 . . 256 . . 11 VAL HB . 52404 1 69 . 1 . 1 11 11 VAL HG11 H 1 0.780 0.006 . 2 . . 258 . . 11 VAL HG11 . 52404 1 70 . 1 . 1 11 11 VAL HG12 H 1 0.780 0.006 . 2 . . 258 . . 11 VAL HG12 . 52404 1 71 . 1 . 1 11 11 VAL HG13 H 1 0.780 0.006 . 2 . . 258 . . 11 VAL HG13 . 52404 1 72 . 1 . 1 11 11 VAL HG21 H 1 0.810 0.003 . 2 . . 259 . . 11 VAL HG21 . 52404 1 73 . 1 . 1 11 11 VAL HG22 H 1 0.810 0.003 . 2 . . 259 . . 11 VAL HG22 . 52404 1 74 . 1 . 1 11 11 VAL HG23 H 1 0.810 0.003 . 2 . . 259 . . 11 VAL HG23 . 52404 1 75 . 1 . 1 11 11 VAL N N 15 120.033 . . 1 . . 260 . . 11 VAL N . 52404 1 76 . 1 . 1 12 12 VAL H H 1 8.223 0.015 . 1 . . 290 . . 12 VAL H . 52404 1 77 . 1 . 1 12 12 VAL HA H 1 4.318 0.004 . 1 . . 292 . . 12 VAL HA . 52404 1 78 . 1 . 1 12 12 VAL HB H 1 1.964 0.005 . 1 . . 293 . . 12 VAL HB . 52404 1 79 . 1 . 1 12 12 VAL HG11 H 1 0.871 0.004 . 2 . . 294 . . 12 VAL HG11 . 52404 1 80 . 1 . 1 12 12 VAL HG12 H 1 0.871 0.004 . 2 . . 294 . . 12 VAL HG12 . 52404 1 81 . 1 . 1 12 12 VAL HG13 H 1 0.871 0.004 . 2 . . 294 . . 12 VAL HG13 . 52404 1 82 . 1 . 1 12 12 VAL HG21 H 1 0.842 0.011 . 2 . . 295 . . 12 VAL HG21 . 52404 1 83 . 1 . 1 12 12 VAL HG22 H 1 0.842 0.011 . 2 . . 295 . . 12 VAL HG22 . 52404 1 84 . 1 . 1 12 12 VAL HG23 H 1 0.842 0.011 . 2 . . 295 . . 12 VAL HG23 . 52404 1 85 . 1 . 1 12 12 VAL N N 15 126.864 . . 1 . . 291 . . 12 VAL N . 52404 1 86 . 1 . 1 13 13 PRO HA H 1 4.293 0.007 . 1 . . 319 . . 13 PRO HA . 52404 1 87 . 1 . 1 13 13 PRO HB2 H 1 1.936 0.008 . 2 . . 322 . . 13 PRO HB2 . 52404 1 88 . 1 . 1 13 13 PRO HB3 H 1 2.185 0.004 . 2 . . 323 . . 13 PRO HB3 . 52404 1 89 . 1 . 1 13 13 PRO HG2 H 1 1.863 0.007 . 2 . . 324 . . 13 PRO HG2 . 52404 1 90 . 1 . 1 13 13 PRO HG3 H 1 1.787 0.01 . 2 . . 325 . . 13 PRO HG3 . 52404 1 91 . 1 . 1 13 13 PRO HD2 H 1 3.588 0.007 . 2 . . 320 . . 13 PRO HD2 . 52404 1 92 . 1 . 1 13 13 PRO HD3 H 1 3.800 0.014 . 2 . . 321 . . 13 PRO HD3 . 52404 1 93 . 1 . 1 14 14 LYS H H 1 8.245 0.006 . 1 . . 337 . . 14 LYS H . 52404 1 94 . 1 . 1 14 14 LYS HA H 1 4.160 0.006 . 1 . . 339 . . 14 LYS HA . 52404 1 95 . 1 . 1 14 14 LYS HB2 H 1 1.710 0.009 . 2 . . 345 . . 14 LYS HB2 . 52404 1 96 . 1 . 1 14 14 LYS HB3 H 1 1.667 0.007 . 2 . . 346 . . 14 LYS HB3 . 52404 1 97 . 1 . 1 14 14 LYS HG2 H 1 1.378 0.014 . 1 . . 341 . . 14 LYS HG2 . 52404 1 98 . 1 . 1 14 14 LYS HD2 H 1 1.589 0.015 . 1 . . 340 . . 14 LYS HD2 . 52404 1 99 . 1 . 1 14 14 LYS HE2 H 1 2.912 0.008 . 1 . . 343 . . 14 LYS HE2 . 52404 1 100 . 1 . 1 14 14 LYS N N 15 121.831 . . 1 . . 338 . . 14 LYS N . 52404 1 101 . 1 . 1 15 15 ALA H H 1 8.311 0.014 . 1 . . 303 . . 15 ALA H . 52404 1 102 . 1 . 1 15 15 ALA HA H 1 4.288 0.012 . 1 . . 305 . . 15 ALA HA . 52404 1 103 . 1 . 1 15 15 ALA HB1 H 1 1.306 0.014 . 1 . . 306 . . 15 ALA HB1 . 52404 1 104 . 1 . 1 15 15 ALA HB2 H 1 1.306 0.014 . 1 . . 306 . . 15 ALA HB2 . 52404 1 105 . 1 . 1 15 15 ALA HB3 H 1 1.306 0.014 . 1 . . 306 . . 15 ALA HB3 . 52404 1 106 . 1 . 1 15 15 ALA N N 15 125.739 . . 1 . . 304 . . 15 ALA N . 52404 1 107 . 1 . 1 16 16 THR H H 1 8.137 0.015 . 1 . . 265 . . 16 THR H . 52404 1 108 . 1 . 1 16 16 THR HA H 1 4.264 0.011 . 1 . . 267 . . 16 THR HA . 52404 1 109 . 1 . 1 16 16 THR HB H 1 4.161 0.006 . 1 . . 268 . . 16 THR HB . 52404 1 110 . 1 . 1 16 16 THR HG21 H 1 1.117 0.01 . 1 . . 269 . . 16 THR HG21 . 52404 1 111 . 1 . 1 16 16 THR HG22 H 1 1.117 0.01 . 1 . . 269 . . 16 THR HG22 . 52404 1 112 . 1 . 1 16 16 THR HG23 H 1 1.117 0.01 . 1 . . 269 . . 16 THR HG23 . 52404 1 113 . 1 . 1 16 16 THR N N 15 113.382 . . 1 . . 266 . . 16 THR N . 52404 1 114 . 1 . 1 17 17 CYS H H 1 8.260 0.011 . 1 . . 316 . . 17 CYS H . 52404 1 115 . 1 . 1 17 17 CYS HA H 1 4.466 0.02 . 1 . . 318 . . 17 CYS HA . 52404 1 116 . 1 . 1 17 17 CYS HB2 H 1 2.871 0.005 . 1 . . 326 . . 17 CYS HB2 . 52404 1 117 . 1 . 1 17 17 CYS N N 15 121.019 . . 1 . . 317 . . 17 CYS N . 52404 1 118 . 1 . 1 18 18 GLY H H 1 8.403 0.012 . 1 . . 307 . . 18 GLY H . 52404 1 119 . 1 . 1 18 18 GLY HA2 H 1 3.852 0.009 . 1 . . 309 . . 18 GLY HA2 . 52404 1 120 . 1 . 1 18 18 GLY N N 15 111.212 . . 1 . . 308 . . 18 GLY N . 52404 1 121 . 1 . 1 19 19 CYS H H 1 8.055 0.009 . 1 . . 270 . . 19 CYS H . 52404 1 122 . 1 . 1 19 19 CYS HA H 1 4.349 0.006 . 1 . . 272 . . 19 CYS HA . 52404 1 123 . 1 . 1 19 19 CYS HB2 H 1 2.706 0.016 . 1 . . 273 . . 19 CYS HB2 . 52404 1 124 . 1 . 1 19 19 CYS N N 15 118.795 . . 1 . . 271 . . 19 CYS N . 52404 1 125 . 1 . 1 20 20 PHE H H 1 8.233 0.014 . 1 . . 333 . . 20 PHE H . 52404 1 126 . 1 . 1 20 20 PHE HA H 1 4.545 0.015 . 1 . . 334 . . 20 PHE HA . 52404 1 127 . 1 . 1 20 20 PHE HB2 H 1 2.908 0.01 . 2 . . 335 . . 20 PHE HB2 . 52404 1 128 . 1 . 1 20 20 PHE HB3 H 1 3.128 0.009 . 2 . . 336 . . 20 PHE HB3 . 52404 1 129 . 1 . 1 20 20 PHE HD1 H 1 7.195 0.018 . 1 . . 717 . . 20 PHE HD1 . 52404 1 130 . 1 . 1 20 20 PHE HD2 H 1 7.195 0.018 . 1 . . 717 . . 20 PHE HD2 . 52404 1 131 . 1 . 1 20 20 PHE HE1 H 1 7.262 0.013 . 1 . . 715 . . 20 PHE HE1 . 52404 1 132 . 1 . 1 20 20 PHE HE2 H 1 7.262 0.013 . 1 . . 715 . . 20 PHE HE2 . 52404 1 133 . 1 . 1 20 20 PHE N N 15 123.020 . . 1 . . 342 . . 20 PHE N . 52404 1 stop_ save_