################################### # 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 17672 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 'estimate from nmrview peaklists' _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' . . . 17672 1 2 '3D CBCA(CO)NH' . . . 17672 1 3 '3D HNCA' . . . 17672 1 4 '3D HNCACB' . . . 17672 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 1 1 PRO CA C 13 63.43 0.1 . 1 . . . . 228 PRO CA . 17672 1 2 . 1 1 2 2 ALA H H 1 8.264 0.01 . 1 . . . . 229 ALA H . 17672 1 3 . 1 1 2 2 ALA CA C 13 52.511 0.1 . 1 . . . . 229 ALA CA . 17672 1 4 . 1 1 2 2 ALA N N 15 122.779 0.2 . 1 . . . . 229 ALA N . 17672 1 5 . 1 1 3 3 VAL H H 1 7.838 0.01 . 1 . . . . 230 VAL H . 17672 1 6 . 1 1 3 3 VAL CA C 13 62.4 0.1 . 1 . . . . 230 VAL CA . 17672 1 7 . 1 1 3 3 VAL N N 15 118.561 0.2 . 1 . . . . 230 VAL N . 17672 1 8 . 1 1 4 4 THR H H 1 7.857 0.01 . 1 . . . . 231 THR H . 17672 1 9 . 1 1 4 4 THR CA C 13 62.160 0.1 . 1 . . . . 231 THR CA . 17672 1 10 . 1 1 4 4 THR N N 15 116.029 0.2 . 1 . . . . 231 THR N . 17672 1 11 . 1 1 5 5 ASP H H 1 7.951 0.01 . 1 . . . . 232 ASP H . 17672 1 12 . 1 1 5 5 ASP CA C 13 54.084 0.1 . 1 . . . . 232 ASP CA . 17672 1 13 . 1 1 5 5 ASP N N 15 122.311 0.2 . 1 . . . . 232 ASP N . 17672 1 14 . 1 1 6 6 PHE H H 1 7.935 0.01 . 1 . . . . 233 PHE H . 17672 1 15 . 1 1 6 6 PHE CA C 13 55.476 0.1 . 1 . . . . 233 PHE CA . 17672 1 16 . 1 1 6 6 PHE N N 15 120.904 0.2 . 1 . . . . 233 PHE N . 17672 1 17 . 1 1 8 8 ALA H H 1 8.237 0.01 . 1 . . . . 235 ALA H . 17672 1 18 . 1 1 8 8 ALA CA C 13 52.576 0.1 . 1 . . . . 235 ALA CA . 17672 1 19 . 1 1 8 8 ALA N N 15 124.373 0.2 . 1 . . . . 235 ALA N . 17672 1 20 . 1 1 9 9 GLY H H 1 8.178 0.01 . 1 . . . . 236 GLY H . 17672 1 21 . 1 1 9 9 GLY CA C 13 45.109 0.1 . 1 . . . . 236 GLY CA . 17672 1 22 . 1 1 9 9 GLY N N 15 108.341 0.2 . 1 . . . . 236 GLY N . 17672 1 23 . 1 1 10 10 LYS H H 1 7.783 0.01 . 1 . . . . 237 LYS H . 17672 1 24 . 1 1 10 10 LYS CA C 13 55.543 0.1 . 1 . . . . 237 LYS CA . 17672 1 25 . 1 1 10 10 LYS N N 15 120.154 0.2 . 1 . . . . 237 LYS N . 17672 1 26 . 1 1 11 11 GLY H H 1 7.807 0.01 . 1 . . . . 238 GLY H . 17672 1 27 . 1 1 11 11 GLY CA C 13 44.209 0.1 . 1 . . . . 238 GLY CA . 17672 1 28 . 1 1 11 11 GLY N N 15 108.154 0.2 . 1 . . . . 238 GLY N . 17672 1 29 . 1 1 12 12 TYR H H 1 8.237 0.01 . 1 . . . . 239 TYR H . 17672 1 30 . 1 1 12 12 TYR CA C 13 55.209 0.1 . 1 . . . . 239 TYR CA . 17672 1 31 . 1 1 12 12 TYR N N 15 118.654 0.2 . 1 . . . . 239 TYR N . 17672 1 32 . 1 1 19 19 ILE H H 1 7.474 0.01 . 1 . . . . 246 ILE H . 17672 1 33 . 1 1 19 19 ILE CA C 13 59.009 0.1 . 1 . . . . 246 ILE CA . 17672 1 34 . 1 1 19 19 ILE N N 15 117.623 0.2 . 1 . . . . 246 ILE N . 17672 1 35 . 1 1 20 20 VAL H H 1 8.493 0.01 . 1 . . . . 247 VAL H . 17672 1 36 . 1 1 20 20 VAL CA C 13 62.776 0.1 . 1 . . . . 247 VAL CA . 17672 1 37 . 1 1 20 20 VAL N N 15 123.061 0.2 . 1 . . . . 247 VAL N . 17672 1 38 . 1 1 22 22 ASN H H 1 8.546 0.01 . 1 . . . . 249 ASN H . 17672 1 39 . 1 1 22 22 ASN CA C 13 54.743 0.1 . 1 . . . . 249 ASN CA . 17672 1 40 . 1 1 22 22 ASN N N 15 116.498 0.2 . 1 . . . . 249 ASN N . 17672 1 41 . 1 1 23 23 SER H H 1 7.327 0.01 . 1 . . . . 250 SER H . 17672 1 42 . 1 1 23 23 SER CA C 13 61.475 0.1 . 1 . . . . 250 SER CA . 17672 1 43 . 1 1 23 23 SER N N 15 110.591 0.2 . 1 . . . . 250 SER N . 17672 1 44 . 1 1 24 24 ILE H H 1 8.688 0.01 . 1 . . . . 251 ILE H . 17672 1 45 . 1 1 24 24 ILE CA C 13 62.442 0.1 . 1 . . . . 251 ILE CA . 17672 1 46 . 1 1 24 24 ILE N N 15 123.623 0.2 . 1 . . . . 251 ILE N . 17672 1 47 . 1 1 25 25 GLU H H 1 8.688 0.01 . 1 . . . . 252 GLU H . 17672 1 48 . 1 1 25 25 GLU CA C 13 60.432 0.1 . 1 . . . . 252 GLU CA . 17672 1 49 . 1 1 25 25 GLU N N 15 119.525 0.2 . 1 . . . . 252 GLU N . 17672 1 50 . 1 1 26 26 GLN H H 1 7.816 0.01 . 1 . . . . 253 GLN H . 17672 1 51 . 1 1 26 26 GLN CA C 13 58.476 0.1 . 1 . . . . 253 GLN CA . 17672 1 52 . 1 1 26 26 GLN N N 15 119.404 0.2 . 1 . . . . 253 GLN N . 17672 1 53 . 1 1 27 27 TYR H H 1 8.32 0.01 . 1 . . . . 254 TYR H . 17672 1 54 . 1 1 27 27 TYR CA C 13 62.972 0.1 . 1 . . . . 254 TYR CA . 17672 1 55 . 1 1 27 27 TYR N N 15 123.436 0.2 . 1 . . . . 254 TYR N . 17672 1 56 . 1 1 28 28 GLN H H 1 8.704 0.01 . 1 . . . . 255 GLN H . 17672 1 57 . 1 1 28 28 GLN CA C 13 58.542 0.1 . 1 . . . . 255 GLN CA . 17672 1 58 . 1 1 28 28 GLN N N 15 118.842 0.2 . 1 . . . . 255 GLN N . 17672 1 59 . 1 1 29 29 ALA H H 1 7.675 0.01 . 1 . . . . 256 ALA H . 17672 1 60 . 1 1 29 29 ALA CA C 13 54.576 0.1 . 1 . . . . 256 ALA CA . 17672 1 61 . 1 1 29 29 ALA N N 15 121.092 0.2 . 1 . . . . 256 ALA N . 17672 1 62 . 1 1 32 32 SER H H 1 8.016 0.01 . 1 . . . . 259 SER H . 17672 1 63 . 1 1 32 32 SER CA C 13 58.746 0.1 . 1 . . . . 259 SER CA . 17672 1 64 . 1 1 32 32 SER N N 15 115.185 0.2 . 1 . . . . 259 SER N . 17672 1 65 . 1 1 33 33 GLY H H 1 7.261 0.01 . 1 . . . . 260 GLY H . 17672 1 66 . 1 1 33 33 GLY CA C 13 44.443 0.1 . 1 . . . . 260 GLY CA . 17672 1 67 . 1 1 33 33 GLY N N 15 109.373 0.2 . 1 . . . . 260 GLY N . 17672 1 68 . 1 1 42 42 LYS H H 1 8.266 0.01 . 1 . . . . 269 LYS H . 17672 1 69 . 1 1 42 42 LYS CA C 13 56.176 0.1 . 1 . . . . 269 LYS CA . 17672 1 70 . 1 1 42 42 LYS N N 15 121.373 0.2 . 1 . . . . 269 LYS N . 17672 1 71 . 1 1 43 43 THR H H 1 7.996 0.01 . 1 . . . . 270 THR H . 17672 1 72 . 1 1 43 43 THR CA C 13 61.742 0.1 . 1 . . . . 270 THR CA . 17672 1 73 . 1 1 43 43 THR N N 15 115.842 0.2 . 1 . . . . 270 THR N . 17672 1 74 . 1 1 44 44 VAL H H 1 8.078 0.01 . 1 . . . . 271 VAL H . 17672 1 75 . 1 1 44 44 VAL CA C 13 62.242 0.1 . 1 . . . . 271 VAL CA . 17672 1 76 . 1 1 44 44 VAL N N 15 122.873 0.2 . 1 . . . . 271 VAL N . 17672 1 77 . 1 1 45 45 ALA H H 1 8.293 0.01 . 1 . . . . 272 ALA H . 17672 1 78 . 1 1 45 45 ALA CA C 13 52.543 0.1 . 1 . . . . 272 ALA CA . 17672 1 79 . 1 1 45 45 ALA N N 15 127.842 0.2 . 1 . . . . 272 ALA N . 17672 1 80 . 1 1 46 46 SER H H 1 8.153 0.01 . 1 . . . . 273 SER H . 17672 1 81 . 1 1 46 46 SER CA C 13 58.448 0.1 . 1 . . . . 273 SER CA . 17672 1 82 . 1 1 46 46 SER N N 15 115.118 0.2 . 1 . . . . 273 SER N . 17672 1 83 . 1 1 47 47 SER H H 1 8.205 0.01 . 1 . . . . 274 SER H . 17672 1 84 . 1 1 47 47 SER CA C 13 54.382 0.1 . 1 . . . . 274 SER CA . 17672 1 85 . 1 1 47 47 SER N N 15 117.922 0.2 . 1 . . . . 274 SER N . 17672 1 86 . 1 1 48 48 LEU H H 1 8.048 0.01 . 1 . . . . 275 LEU H . 17672 1 87 . 1 1 48 48 LEU CA C 13 55.384 0.1 . 1 . . . . 275 LEU CA . 17672 1 88 . 1 1 48 48 LEU N N 15 123.368 0.2 . 1 . . . . 275 LEU N . 17672 1 89 . 1 1 49 49 GLY H H 1 8.245 0.01 . 1 . . . . 276 GLY H . 17672 1 90 . 1 1 49 49 GLY CA C 13 45.128 0.1 . 1 . . . . 276 GLY CA . 17672 1 91 . 1 1 49 49 GLY N N 15 109.936 0.2 . 1 . . . . 276 GLY N . 17672 1 92 . 1 1 50 50 GLN H H 1 7.665 0.01 . 1 . . . . 277 GLN H . 17672 1 93 . 1 1 50 50 GLN CA C 13 56.947 0.1 . 1 . . . . 277 GLN CA . 17672 1 94 . 1 1 50 50 GLN N N 15 124.464 0.2 . 1 . . . . 277 GLN N . 17672 1 stop_ save_