################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51716 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Co2+-bound Q163C/Q309C alpha M I-domain with Glutamate' _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 '3D HNCACB' . . . 51716 1 2 '3D HN(CO)CACB' . . . 51716 1 3 '3D HNCO' . . . 51716 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 . . 51716 1 3 $software_3 . . 51716 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 20 20 PHE H H 1 5.74 0.05 . 1 . . . . . 150 PHE H . 51716 1 2 . 1 . 1 20 20 PHE C C 13 176.4 0.5 . 1 . . . . . 150 PHE C . 51716 1 3 . 1 . 1 20 20 PHE N N 15 122.1 0.5 . 1 . . . . . 150 PHE N . 51716 1 4 . 1 . 1 21 21 ARG H H 1 6.75769 0.05 . 1 . . . . . 151 ARG H . 51716 1 5 . 1 . 1 21 21 ARG C C 13 179.1 0.5 . 1 . . . . . 151 ARG C . 51716 1 6 . 1 . 1 21 21 ARG CA C 13 59 0.5 . 1 . . . . . 151 ARG CA . 51716 1 7 . 1 . 1 21 21 ARG N N 15 115.29462 0.5 . 1 . . . . . 151 ARG N . 51716 1 8 . 1 . 1 22 22 ARG H H 1 6.67641 0.05 . 1 . . . . . 152 ARG H . 51716 1 9 . 1 . 1 22 22 ARG C C 13 177.5 0.5 . 1 . . . . . 152 ARG C . 51716 1 10 . 1 . 1 22 22 ARG CA C 13 58.3 0.5 . 1 . . . . . 152 ARG CA . 51716 1 11 . 1 . 1 22 22 ARG N N 15 118.89603 0.5 . 1 . . . . . 152 ARG N . 51716 1 12 . 1 . 1 23 23 MET H H 1 7.52214 0.05 . 1 . . . . . 153 MET H . 51716 1 13 . 1 . 1 23 23 MET C C 13 177.7 0.5 . 1 . . . . . 153 MET C . 51716 1 14 . 1 . 1 23 23 MET CA C 13 59.1 0.5 . 1 . . . . . 153 MET CA . 51716 1 15 . 1 . 1 23 23 MET N N 15 118.50436 0.5 . 1 . . . . . 153 MET N . 51716 1 16 . 1 . 1 24 24 LYS H H 1 6.79271 0.05 . 1 . . . . . 154 LYS H . 51716 1 17 . 1 . 1 24 24 LYS C C 13 178.2 0.5 . 1 . . . . . 154 LYS C . 51716 1 18 . 1 . 1 24 24 LYS CA C 13 60.1 0.5 . 1 . . . . . 154 LYS CA . 51716 1 19 . 1 . 1 24 24 LYS N N 15 116.51523 0.5 . 1 . . . . . 154 LYS N . 51716 1 20 . 1 . 1 25 25 GLU H H 1 7.08949 0.05 . 1 . . . . . 155 GLU H . 51716 1 21 . 1 . 1 25 25 GLU CA C 13 58 0.5 . 1 . . . . . 155 GLU CA . 51716 1 22 . 1 . 1 25 25 GLU N N 15 119.08643 0.5 . 1 . . . . . 155 GLU N . 51716 1 23 . 1 . 1 29 29 THR C C 13 176.6 0.5 . 1 . . . . . 159 THR C . 51716 1 24 . 1 . 1 30 30 VAL H H 1 8.14716 0.05 . 1 . . . . . 160 VAL H . 51716 1 25 . 1 . 1 30 30 VAL CA C 13 65.4 0.5 . 1 . . . . . 160 VAL CA . 51716 1 26 . 1 . 1 30 30 VAL N N 15 123.13152 0.5 . 1 . . . . . 160 VAL N . 51716 1 27 . 1 . 1 41 41 PHE H H 1 5.55292 0.05 . 1 . . . . . 171 PHE H . 51716 1 28 . 1 . 1 41 41 PHE C C 13 173.4 0.5 . 1 . . . . . 171 PHE C . 51716 1 29 . 1 . 1 41 41 PHE N N 15 115.07191 0.5 . 1 . . . . . 171 PHE N . 51716 1 30 . 1 . 1 42 42 SER H H 1 8.02423 0.05 . 1 . . . . . 172 SER H . 51716 1 31 . 1 . 1 42 42 SER C C 13 172.5 0.5 . 1 . . . . . 172 SER C . 51716 1 32 . 1 . 1 42 42 SER CA C 13 55.5 0.5 . 1 . . . . . 172 SER CA . 51716 1 33 . 1 . 1 42 42 SER N N 15 109.57449 0.5 . 1 . . . . . 172 SER N . 51716 1 34 . 1 . 1 43 43 LEU H H 1 7.3586 0.05 . 1 . . . . . 173 LEU H . 51716 1 35 . 1 . 1 43 43 LEU CA C 13 54.6 0.5 . 1 . . . . . 173 LEU CA . 51716 1 36 . 1 . 1 43 43 LEU N N 15 124.20178 0.5 . 1 . . . . . 173 LEU N . 51716 1 37 . 1 . 1 54 54 PHE C C 13 175.8 0.5 . 1 . . . . . 184 PHE C . 51716 1 38 . 1 . 1 55 55 THR H H 1 9.48231 0.05 . 1 . . . . . 185 THR H . 51716 1 39 . 1 . 1 55 55 THR CA C 13 59.9 0.5 . 1 . . . . . 185 THR CA . 51716 1 40 . 1 . 1 55 55 THR N N 15 116.32977 0.5 . 1 . . . . . 185 THR N . 51716 1 41 . 1 . 1 57 57 LYS C C 13 178.6 0.5 . 1 . . . . . 187 LYS C . 51716 1 42 . 1 . 1 58 58 GLU H H 1 8.09901 0.05 . 1 . . . . . 188 GLU H . 51716 1 43 . 1 . 1 58 58 GLU C C 13 180.1 0.5 . 1 . . . . . 188 GLU C . 51716 1 44 . 1 . 1 58 58 GLU CA C 13 58.9 0.5 . 1 . . . . . 188 GLU CA . 51716 1 45 . 1 . 1 58 58 GLU N N 15 120.05222 0.5 . 1 . . . . . 188 GLU N . 51716 1 46 . 1 . 1 59 59 PHE H H 1 8.81751 0.05 . 1 . . . . . 189 PHE H . 51716 1 47 . 1 . 1 59 59 PHE C C 13 176.3 0.5 . 1 . . . . . 189 PHE C . 51716 1 48 . 1 . 1 59 59 PHE CA C 13 61.6 0.5 . 1 . . . . . 189 PHE CA . 51716 1 49 . 1 . 1 59 59 PHE N N 15 120.44742 0.5 . 1 . . . . . 189 PHE N . 51716 1 50 . 1 . 1 60 60 GLN H H 1 8.48452 0.05 . 1 . . . . . 190 GLN H . 51716 1 51 . 1 . 1 60 60 GLN CA C 13 58.5 0.5 . 1 . . . . . 190 GLN CA . 51716 1 52 . 1 . 1 60 60 GLN N N 15 117.2606 0.5 . 1 . . . . . 190 GLN N . 51716 1 53 . 1 . 1 72 72 ILE C C 13 176.1 0.5 . 1 . . . . . 202 ILE C . 51716 1 54 . 1 . 1 73 73 THR H H 1 8.39234 0.05 . 1 . . . . . 203 THR H . 51716 1 55 . 1 . 1 73 73 THR C C 13 174 0.5 . 1 . . . . . 203 THR C . 51716 1 56 . 1 . 1 73 73 THR CA C 13 59.6 0.5 . 1 . . . . . 203 THR CA . 51716 1 57 . 1 . 1 73 73 THR N N 15 120.12615 0.5 . 1 . . . . . 203 THR N . 51716 1 58 . 1 . 1 74 74 GLN H H 1 8.20705 0.05 . 1 . . . . . 204 GLN H . 51716 1 59 . 1 . 1 74 74 GLN CA C 13 55.9 0.5 . 1 . . . . . 204 GLN CA . 51716 1 60 . 1 . 1 74 74 GLN N N 15 126.297 0.5 . 1 . . . . . 204 GLN N . 51716 1 61 . 1 . 1 82 82 ALA C C 13 178.3 0.5 . 1 . . . . . 212 ALA C . 51716 1 62 . 1 . 1 83 83 THR H H 1 9.24857 0.05 . 1 . . . . . 213 THR H . 51716 1 63 . 1 . 1 83 83 THR C C 13 176.3 0.5 . 1 . . . . . 213 THR C . 51716 1 64 . 1 . 1 83 83 THR CA C 13 67.4 0.5 . 1 . . . . . 213 THR CA . 51716 1 65 . 1 . 1 83 83 THR N N 15 119.56441 0.5 . 1 . . . . . 213 THR N . 51716 1 66 . 1 . 1 84 84 GLY H H 1 8.02 0.05 . 1 . . . . . 214 GLY H . 51716 1 67 . 1 . 1 84 84 GLY C C 13 173.8 0.5 . 1 . . . . . 214 GLY C . 51716 1 68 . 1 . 1 84 84 GLY CA C 13 47.3 0.5 . 1 . . . . . 214 GLY CA . 51716 1 69 . 1 . 1 84 84 GLY N N 15 107.7 0.5 . 1 . . . . . 214 GLY N . 51716 1 70 . 1 . 1 85 85 ILE H H 1 7.67167 0.05 . 1 . . . . . 215 ILE H . 51716 1 71 . 1 . 1 85 85 ILE CA C 13 65.9 0.5 . 1 . . . . . 215 ILE CA . 51716 1 72 . 1 . 1 85 85 ILE N N 15 121.85973 0.5 . 1 . . . . . 215 ILE N . 51716 1 73 . 1 . 1 96 96 THR C C 13 175.7 0.5 . 1 . . . . . 226 THR C . 51716 1 74 . 1 . 1 97 97 ASN H H 1 8.01341 0.05 . 1 . . . . . 227 ASN H . 51716 1 75 . 1 . 1 97 97 ASN CA C 13 52.8 0.5 . 1 . . . . . 227 ASN CA . 51716 1 76 . 1 . 1 97 97 ASN N N 15 117.5506 0.5 . 1 . . . . . 227 ASN N . 51716 1 77 . 1 . 1 98 98 GLY C C 13 173.2 0.5 . 1 . . . . . 228 GLY C . 51716 1 78 . 1 . 1 99 99 ALA H H 1 6.99029 0.05 . 1 . . . . . 229 ALA H . 51716 1 79 . 1 . 1 99 99 ALA CA C 13 51.7 0.5 . 1 . . . . . 229 ALA CA . 51716 1 80 . 1 . 1 99 99 ALA N N 15 121.514 0.5 . 1 . . . . . 229 ALA N . 51716 1 81 . 1 . 1 120 120 LEU C C 13 175.3 0.5 . 1 . . . . . 250 LEU C . 51716 1 82 . 1 . 1 121 121 GLY H H 1 8.11475 0.05 . 1 . . . . . 251 GLY H . 51716 1 83 . 1 . 1 121 121 GLY CA C 13 41.4 0.5 . 1 . . . . . 251 GLY CA . 51716 1 84 . 1 . 1 121 121 GLY N N 15 106.59093 0.5 . 1 . . . . . 251 GLY N . 51716 1 85 . 1 . 1 122 122 TYR C C 13 177.9 0.5 . 1 . . . . . 252 TYR C . 51716 1 86 . 1 . 1 123 123 GLU H H 1 9.56401 0.05 . 1 . . . . . 253 GLU H . 51716 1 87 . 1 . 1 123 123 GLU CA C 13 57.8 0.5 . 1 . . . . . 253 GLU CA . 51716 1 88 . 1 . 1 123 123 GLU N N 15 118.83727 0.5 . 1 . . . . . 253 GLU N . 51716 1 89 . 1 . 1 127 127 PRO C C 13 179.7 0.5 . 1 . . . . . 257 PRO C . 51716 1 90 . 1 . 1 128 128 GLU H H 1 7.15249 0.05 . 1 . . . . . 258 GLU H . 51716 1 91 . 1 . 1 128 128 GLU C C 13 177.2 0.5 . 1 . . . . . 258 GLU C . 51716 1 92 . 1 . 1 128 128 GLU CA C 13 59.6 0.5 . 1 . . . . . 258 GLU CA . 51716 1 93 . 1 . 1 128 128 GLU N N 15 117.36882 0.5 . 1 . . . . . 258 GLU N . 51716 1 94 . 1 . 1 129 129 ALA H H 1 7.48795 0.05 . 1 . . . . . 259 ALA H . 51716 1 95 . 1 . 1 129 129 ALA C C 13 179 0.5 . 1 . . . . . 259 ALA C . 51716 1 96 . 1 . 1 129 129 ALA CA C 13 54.9 0.5 . 1 . . . . . 259 ALA CA . 51716 1 97 . 1 . 1 129 129 ALA N N 15 120.95367 0.5 . 1 . . . . . 259 ALA N . 51716 1 98 . 1 . 1 130 130 ASP H H 1 8.41279 0.05 . 1 . . . . . 260 ASP H . 51716 1 99 . 1 . 1 130 130 ASP C C 13 180.4 0.5 . 1 . . . . . 260 ASP C . 51716 1 100 . 1 . 1 130 130 ASP CA C 13 56.8 0.5 . 1 . . . . . 260 ASP CA . 51716 1 101 . 1 . 1 130 130 ASP N N 15 116.70512 0.5 . 1 . . . . . 260 ASP N . 51716 1 102 . 1 . 1 131 131 ARG H H 1 8.282 0.05 . 1 . . . . . 261 ARG H . 51716 1 103 . 1 . 1 131 131 ARG C C 13 178.6 0.5 . 1 . . . . . 261 ARG C . 51716 1 104 . 1 . 1 131 131 ARG CA C 13 59 0.5 . 1 . . . . . 261 ARG CA . 51716 1 105 . 1 . 1 131 131 ARG N N 15 123.14935 0.5 . 1 . . . . . 261 ARG N . 51716 1 106 . 1 . 1 132 132 GLU H H 1 7.6522 0.05 . 1 . . . . . 262 GLU H . 51716 1 107 . 1 . 1 132 132 GLU CA C 13 55.2 0.5 . 1 . . . . . 262 GLU CA . 51716 1 108 . 1 . 1 132 132 GLU N N 15 115.44196 0.5 . 1 . . . . . 262 GLU N . 51716 1 109 . 1 . 1 144 144 ALA C C 13 179.8 0.5 . 1 . . . . . 274 ALA C . 51716 1 110 . 1 . 1 145 145 PHE H H 1 9.63319 0.05 . 1 . . . . . 275 PHE H . 51716 1 111 . 1 . 1 145 145 PHE C C 13 177.8 0.5 . 1 . . . . . 275 PHE C . 51716 1 112 . 1 . 1 145 145 PHE CA C 13 59.3 0.5 . 1 . . . . . 275 PHE CA . 51716 1 113 . 1 . 1 145 145 PHE N N 15 110.23431 0.5 . 1 . . . . . 275 PHE N . 51716 1 114 . 1 . 1 146 146 ARG H H 1 9.13531 0.05 . 1 . . . . . 276 ARG H . 51716 1 115 . 1 . 1 146 146 ARG C C 13 176.5 0.5 . 1 . . . . . 276 ARG C . 51716 1 116 . 1 . 1 146 146 ARG CA C 13 57.6 0.5 . 1 . . . . . 276 ARG CA . 51716 1 117 . 1 . 1 146 146 ARG N N 15 120.24161 0.5 . 1 . . . . . 276 ARG N . 51716 1 118 . 1 . 1 147 147 SER H H 1 8.28803 0.05 . 1 . . . . . 277 SER H . 51716 1 119 . 1 . 1 147 147 SER C C 13 174.6 0.5 . 1 . . . . . 277 SER C . 51716 1 120 . 1 . 1 147 147 SER CA C 13 56.7 0.5 . 1 . . . . . 277 SER CA . 51716 1 121 . 1 . 1 147 147 SER N N 15 112.53621 0.5 . 1 . . . . . 277 SER N . 51716 1 122 . 1 . 1 148 148 GLU H H 1 9.62609 0.05 . 1 . . . . . 278 GLU H . 51716 1 123 . 1 . 1 148 148 GLU CA C 13 59.5 0.5 . 1 . . . . . 278 GLU CA . 51716 1 124 . 1 . 1 148 148 GLU N N 15 126.19388 0.5 . 1 . . . . . 278 GLU N . 51716 1 125 . 1 . 1 149 149 LYS C C 13 180.2 0.5 . 1 . . . . . 279 LYS C . 51716 1 126 . 1 . 1 150 150 SER H H 1 8.91341 0.05 . 1 . . . . . 280 SER H . 51716 1 127 . 1 . 1 150 150 SER C C 13 178.4 0.5 . 1 . . . . . 280 SER C . 51716 1 128 . 1 . 1 150 150 SER CA C 13 61.8 0.5 . 1 . . . . . 280 SER CA . 51716 1 129 . 1 . 1 150 150 SER N N 15 116.38265 0.5 . 1 . . . . . 280 SER N . 51716 1 130 . 1 . 1 151 151 ARG H H 1 9.06917 0.05 . 1 . . . . . 281 ARG H . 51716 1 131 . 1 . 1 151 151 ARG CA C 13 60.9 0.5 . 1 . . . . . 281 ARG CA . 51716 1 132 . 1 . 1 151 151 ARG N N 15 124.38322 0.5 . 1 . . . . . 281 ARG N . 51716 1 133 . 1 . 1 152 152 GLN C C 13 179.5 0.5 . 1 . . . . . 282 GLN C . 51716 1 134 . 1 . 1 153 153 GLU H H 1 8.33 0.05 . 1 . . . . . 283 GLU H . 51716 1 135 . 1 . 1 153 153 GLU CA C 13 61.3 0.5 . 1 . . . . . 283 GLU CA . 51716 1 136 . 1 . 1 153 153 GLU N N 15 123.3 0.5 . 1 . . . . . 283 GLU N . 51716 1 137 . 1 . 1 157 157 ILE C C 13 175.3 0.5 . 1 . . . . . 287 ILE C . 51716 1 138 . 1 . 1 158 158 ALA H H 1 7.25347 0.05 . 1 . . . . . 288 ALA H . 51716 1 139 . 1 . 1 158 158 ALA CA C 13 52.1 0.5 . 1 . . . . . 288 ALA CA . 51716 1 140 . 1 . 1 158 158 ALA N N 15 119.87468 0.5 . 1 . . . . . 288 ALA N . 51716 1 141 . 1 . 1 165 165 HIS C C 13 171.8 0.5 . 1 . . . . . 295 HIS C . 51716 1 142 . 1 . 1 166 166 VAL H H 1 7.1447 0.05 . 1 . . . . . 296 VAL H . 51716 1 143 . 1 . 1 166 166 VAL CA C 13 61.3 0.5 . 1 . . . . . 296 VAL CA . 51716 1 144 . 1 . 1 166 166 VAL N N 15 119.95276 0.5 . 1 . . . . . 296 VAL N . 51716 1 145 . 1 . 1 167 167 PHE C C 13 174 0.5 . 1 . . . . . 297 PHE C . 51716 1 146 . 1 . 1 168 168 GLN H H 1 8.67235 0.05 . 1 . . . . . 298 GLN H . 51716 1 147 . 1 . 1 168 168 GLN CA C 13 54.6 0.5 . 1 . . . . . 298 GLN CA . 51716 1 148 . 1 . 1 168 168 GLN N N 15 121.41895 0.5 . 1 . . . . . 298 GLN N . 51716 1 stop_ save_