################################### # 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 30553 _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 $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 TROSY-HSQC . . . 30553 1 2 TROSY-HNCA . . . 30553 1 3 TROSY-HNCOCA . . . 30553 1 4 TROSY-HNCACO . . . 30553 1 5 TROSY-HNCO . . . 30553 1 6 '3D 15N NOE-TROSY-HSQC' . . . 30553 1 7 '3D 15N NOE-TROSY-HSQC' . . . 30553 1 8 '2D 1H-13C HSQC aliphatic' . . . 30553 1 9 '3D 13C NOE-HSQC' . . . 30553 1 10 '2D 1H-13C HSQC' . . . 30553 1 11 '3D 15N NOE-TROSY-HSQC' . . . 30553 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.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 3 3 GLY C C 13 173.09 0.030 . 1 . . . . A 209 GLY C . 30553 1 2 . 1 1 3 3 GLY CA C 13 44.50 0.050 . 1 . . . . A 209 GLY CA . 30553 1 3 . 1 1 4 4 SER H H 1 8.34 0.002 . 1 . . . . A 210 SER H . 30553 1 4 . 1 1 4 4 SER C C 13 174.51 0.030 . 1 . . . . A 210 SER C . 30553 1 5 . 1 1 4 4 SER CA C 13 57.56 0.050 . 1 . . . . A 210 SER CA . 30553 1 6 . 1 1 4 4 SER N N 15 115.83 0.020 . 1 . . . . A 210 SER N . 30553 1 7 . 1 1 5 5 LEU H H 1 8.76 0.002 . 1 . . . . A 211 LEU H . 30553 1 8 . 1 1 5 5 LEU C C 13 177.60 0.030 . 1 . . . . A 211 LEU C . 30553 1 9 . 1 1 5 5 LEU CA C 13 56.29 0.050 . 1 . . . . A 211 LEU CA . 30553 1 10 . 1 1 5 5 LEU N N 15 124.39 0.020 . 1 . . . . A 211 LEU N . 30553 1 11 . 1 1 6 6 SER H H 1 8.41 0.002 . 1 . . . . A 212 SER H . 30553 1 12 . 1 1 6 6 SER C C 13 175.59 0.030 . 1 . . . . A 212 SER C . 30553 1 13 . 1 1 6 6 SER CA C 13 61.08 0.050 . 1 . . . . A 212 SER CA . 30553 1 14 . 1 1 6 6 SER N N 15 114.86 0.020 . 1 . . . . A 212 SER N . 30553 1 15 . 1 1 7 7 GLY H H 1 8.30 0.002 . 1 . . . . A 213 GLY H . 30553 1 16 . 1 1 7 7 GLY C C 13 175.43 0.030 . 1 . . . . A 213 GLY C . 30553 1 17 . 1 1 7 7 GLY CA C 13 46.68 0.050 . 1 . . . . A 213 GLY CA . 30553 1 18 . 1 1 7 7 GLY N N 15 110.05 0.020 . 1 . . . . A 213 GLY N . 30553 1 19 . 1 1 8 8 ILE H H 1 8.00 0.002 . 1 . . . . A 214 ILE H . 30553 1 20 . 1 1 8 8 ILE C C 13 176.81 0.030 . 1 . . . . A 214 ILE C . 30553 1 21 . 1 1 8 8 ILE CA C 13 64.08 0.050 . 1 . . . . A 214 ILE CA . 30553 1 22 . 1 1 8 8 ILE N N 15 121.50 0.020 . 1 . . . . A 214 ILE N . 30553 1 23 . 1 1 9 9 ILE H H 1 8.20 0.002 . 1 . . . . A 215 ILE H . 30553 1 24 . 1 1 9 9 ILE C C 13 178.90 0.030 . 1 . . . . A 215 ILE C . 30553 1 25 . 1 1 9 9 ILE CA C 13 64.57 0.050 . 1 . . . . A 215 ILE CA . 30553 1 26 . 1 1 9 9 ILE N N 15 119.89 0.020 . 1 . . . . A 215 ILE N . 30553 1 27 . 1 1 10 10 ILE H H 1 8.65 0.002 . 1 . . . . A 216 ILE H . 30553 1 28 . 1 1 10 10 ILE C C 13 176.91 0.030 . 1 . . . . A 216 ILE C . 30553 1 29 . 1 1 10 10 ILE CA C 13 65.05 0.050 . 1 . . . . A 216 ILE CA . 30553 1 30 . 1 1 10 10 ILE N N 15 122.46 0.020 . 1 . . . . A 216 ILE N . 30553 1 31 . 1 1 11 11 GLY H H 1 8.56 0.002 . 1 . . . . A 217 GLY H . 30553 1 32 . 1 1 11 11 GLY C C 13 174.28 0.030 . 1 . . . . A 217 GLY C . 30553 1 33 . 1 1 11 11 GLY CA C 13 47.29 0.050 . 1 . . . . A 217 GLY CA . 30553 1 34 . 1 1 11 11 GLY N N 15 107.69 0.020 . 1 . . . . A 217 GLY N . 30553 1 35 . 1 1 12 12 VAL H H 1 8.74 0.002 . 1 . . . . A 218 VAL H . 30553 1 36 . 1 1 12 12 VAL C C 13 176.35 0.030 . 1 . . . . A 218 VAL C . 30553 1 37 . 1 1 12 12 VAL CA C 13 65.81 0.050 . 1 . . . . A 218 VAL CA . 30553 1 38 . 1 1 12 12 VAL N N 15 119.89 0.020 . 1 . . . . A 218 VAL N . 30553 1 39 . 1 1 13 13 THR H H 1 7.94 0.002 . 1 . . . . A 219 THR H . 30553 1 40 . 1 1 13 13 THR C C 13 175.75 0.030 . 1 . . . . A 219 THR C . 30553 1 41 . 1 1 13 13 THR CA C 13 67.69 0.050 . 1 . . . . A 219 THR CA . 30553 1 42 . 1 1 13 13 THR N N 15 117.43 0.020 . 1 . . . . A 219 THR N . 30553 1 43 . 1 1 14 14 VAL H H 1 8.50 0.002 . 1 . . . . A 220 VAL H . 30553 1 44 . 1 1 14 14 VAL C C 13 176.76 0.030 . 1 . . . . A 220 VAL C . 30553 1 45 . 1 1 14 14 VAL CA C 13 66.39 0.050 . 1 . . . . A 220 VAL CA . 30553 1 46 . 1 1 14 14 VAL N N 15 120.11 0.020 . 1 . . . . A 220 VAL N . 30553 1 47 . 1 1 15 15 ALA H H 1 8.18 0.002 . 1 . . . . A 221 ALA H . 30553 1 48 . 1 1 15 15 ALA C C 13 177.78 0.030 . 1 . . . . A 221 ALA C . 30553 1 49 . 1 1 15 15 ALA CA C 13 54.79 0.050 . 1 . . . . A 221 ALA CA . 30553 1 50 . 1 1 15 15 ALA N N 15 120.32 0.020 . 1 . . . . A 221 ALA N . 30553 1 51 . 1 1 16 16 ALA H H 1 8.43 0.002 . 1 . . . . A 222 ALA H . 30553 1 52 . 1 1 16 16 ALA C C 13 178.38 0.030 . 1 . . . . A 222 ALA C . 30553 1 53 . 1 1 16 16 ALA CA C 13 54.74 0.050 . 1 . . . . A 222 ALA CA . 30553 1 54 . 1 1 16 16 ALA N N 15 118.61 0.020 . 1 . . . . A 222 ALA N . 30553 1 55 . 1 1 17 17 VAL H H 1 8.10 0.002 . 1 . . . . A 223 VAL H . 30553 1 56 . 1 1 17 17 VAL C C 13 176.93 0.030 . 1 . . . . A 223 VAL C . 30553 1 57 . 1 1 17 17 VAL CA C 13 66.47 0.050 . 1 . . . . A 223 VAL CA . 30553 1 58 . 1 1 17 17 VAL N N 15 116.68 0.020 . 1 . . . . A 223 VAL N . 30553 1 59 . 1 1 18 18 VAL H H 1 8.34 0.002 . 1 . . . . A 224 VAL H . 30553 1 60 . 1 1 18 18 VAL C C 13 176.70 0.030 . 1 . . . . A 224 VAL C . 30553 1 61 . 1 1 18 18 VAL CA C 13 66.55 0.050 . 1 . . . . A 224 VAL CA . 30553 1 62 . 1 1 18 18 VAL N N 15 118.61 0.020 . 1 . . . . A 224 VAL N . 30553 1 63 . 1 1 19 19 LEU H H 1 8.25 0.002 . 1 . . . . A 225 LEU H . 30553 1 64 . 1 1 19 19 LEU C C 13 177.61 0.030 . 1 . . . . A 225 LEU C . 30553 1 65 . 1 1 19 19 LEU CA C 13 57.62 0.050 . 1 . . . . A 225 LEU CA . 30553 1 66 . 1 1 19 19 LEU N N 15 119.25 0.020 . 1 . . . . A 225 LEU N . 30553 1 67 . 1 1 20 20 ILE H H 1 8.30 0.002 . 1 . . . . A 226 ILE H . 30553 1 68 . 1 1 20 20 ILE C C 13 177.39 0.030 . 1 . . . . A 226 ILE C . 30553 1 69 . 1 1 20 20 ILE CA C 13 64.99 0.050 . 1 . . . . A 226 ILE CA . 30553 1 70 . 1 1 20 20 ILE N N 15 118.61 0.020 . 1 . . . . A 226 ILE N . 30553 1 71 . 1 1 21 21 VAL H H 1 8.40 0.002 . 1 . . . . A 227 VAL H . 30553 1 72 . 1 1 21 21 VAL C C 13 177.08 0.030 . 1 . . . . A 227 VAL C . 30553 1 73 . 1 1 21 21 VAL CA C 13 66.63 0.050 . 1 . . . . A 227 VAL CA . 30553 1 74 . 1 1 21 21 VAL N N 15 119.25 0.020 . 1 . . . . A 227 VAL N . 30553 1 75 . 1 1 22 22 ALA H H 1 8.77 0.002 . 1 . . . . A 228 ALA H . 30553 1 76 . 1 1 22 22 ALA C C 13 179.07 0.030 . 1 . . . . A 228 ALA C . 30553 1 77 . 1 1 22 22 ALA CA C 13 55.11 0.050 . 1 . . . . A 228 ALA CA . 30553 1 78 . 1 1 22 22 ALA N N 15 121.18 0.020 . 1 . . . . A 228 ALA N . 30553 1 79 . 1 1 23 23 VAL H H 1 8.43 0.002 . 1 . . . . A 229 VAL H . 30553 1 80 . 1 1 23 23 VAL C C 13 176.89 0.030 . 1 . . . . A 229 VAL C . 30553 1 81 . 1 1 23 23 VAL CA C 13 66.47 0.050 . 1 . . . . A 229 VAL CA . 30553 1 82 . 1 1 23 23 VAL N N 15 118.15 0.020 . 1 . . . . A 229 VAL N . 30553 1 83 . 1 1 24 24 PHE H H 1 8.15 0.002 . 1 . . . . A 230 PHE H . 30553 1 84 . 1 1 24 24 PHE C C 13 178.31 0.030 . 1 . . . . A 230 PHE C . 30553 1 85 . 1 1 24 24 PHE CA C 13 61.66 0.050 . 1 . . . . A 230 PHE CA . 30553 1 86 . 1 1 24 24 PHE N N 15 119.14 0.020 . 1 . . . . A 230 PHE N . 30553 1 87 . 1 1 25 25 VAL H H 1 8.93 0.002 . 1 . . . . A 231 VAL H . 30553 1 88 . 1 1 25 25 VAL C C 13 177.43 0.030 . 1 . . . . A 231 VAL C . 30553 1 89 . 1 1 25 25 VAL CA C 13 65.90 0.050 . 1 . . . . A 231 VAL CA . 30553 1 90 . 1 1 25 25 VAL N N 15 120.43 0.020 . 1 . . . . A 231 VAL N . 30553 1 91 . 1 1 26 26 CYS H H 1 8.33 0.002 . 1 . . . . A 232 CYS H . 30553 1 92 . 1 1 26 26 CYS C C 13 175.85 0.030 . 1 . . . . A 232 CYS C . 30553 1 93 . 1 1 26 26 CYS CA C 13 63.53 0.050 . 1 . . . . A 232 CYS CA . 30553 1 94 . 1 1 26 26 CYS N N 15 117.54 0.020 . 1 . . . . A 232 CYS N . 30553 1 95 . 1 1 27 27 LYS H H 1 8.35 0.002 . 1 . . . . A 233 LYS H . 30553 1 96 . 1 1 27 27 LYS C C 13 177.23 0.030 . 1 . . . . A 233 LYS C . 30553 1 97 . 1 1 27 27 LYS CA C 13 58.49 0.050 . 1 . . . . A 233 LYS CA . 30553 1 98 . 1 1 27 27 LYS N N 15 119.04 0.020 . 1 . . . . A 233 LYS N . 30553 1 99 . 1 1 28 28 SER H H 1 7.79 0.002 . 1 . . . . A 234 SER H . 30553 1 100 . 1 1 28 28 SER C C 13 174.85 0.030 . 1 . . . . A 234 SER C . 30553 1 101 . 1 1 28 28 SER CA C 13 60.40 0.050 . 1 . . . . A 234 SER CA . 30553 1 102 . 1 1 28 28 SER N N 15 113.58 0.020 . 1 . . . . A 234 SER N . 30553 1 103 . 1 1 29 29 LEU H H 1 7.75 0.002 . 1 . . . . A 235 LEU H . 30553 1 104 . 1 1 29 29 LEU C C 13 177.28 0.030 . 1 . . . . A 235 LEU C . 30553 1 105 . 1 1 29 29 LEU CA C 13 55.49 0.050 . 1 . . . . A 235 LEU CA . 30553 1 106 . 1 1 29 29 LEU N N 15 119.14 0.020 . 1 . . . . A 235 LEU N . 30553 1 107 . 1 1 30 30 LEU H H 1 7.79 0.002 . 1 . . . . A 236 LEU H . 30553 1 108 . 1 1 30 30 LEU C C 13 176.79 0.030 . 1 . . . . A 236 LEU C . 30553 1 109 . 1 1 30 30 LEU CA C 13 55.37 0.050 . 1 . . . . A 236 LEU CA . 30553 1 110 . 1 1 30 30 LEU N N 15 117.86 0.020 . 1 . . . . A 236 LEU N . 30553 1 111 . 1 1 31 31 TRP H H 1 7.76 0.002 . 1 . . . . A 237 TRP H . 30553 1 112 . 1 1 31 31 TRP C C 13 175.60 0.030 . 1 . . . . A 237 TRP C . 30553 1 113 . 1 1 31 31 TRP CA C 13 57.14 0.050 . 1 . . . . A 237 TRP CA . 30553 1 114 . 1 1 31 31 TRP N N 15 119.47 0.020 . 1 . . . . A 237 TRP N . 30553 1 115 . 1 1 32 32 LYS H H 1 7.70 0.002 . 1 . . . . A 238 LYS H . 30553 1 116 . 1 1 32 32 LYS C C 13 175.93 0.030 . 1 . . . . A 238 LYS C . 30553 1 117 . 1 1 32 32 LYS CA C 13 55.80 0.050 . 1 . . . . A 238 LYS CA . 30553 1 118 . 1 1 32 32 LYS N N 15 120.75 0.020 . 1 . . . . A 238 LYS N . 30553 1 119 . 1 1 33 33 LYS H H 1 8.04 0.002 . 1 . . . . A 239 LYS H . 30553 1 120 . 1 1 33 33 LYS C C 13 175.86 0.030 . 1 . . . . A 239 LYS C . 30553 1 121 . 1 1 33 33 LYS CA C 13 55.54 0.050 . 1 . . . . A 239 LYS CA . 30553 1 122 . 1 1 33 33 LYS N N 15 121.61 0.020 . 1 . . . . A 239 LYS N . 30553 1 123 . 1 1 34 34 VAL H H 1 7.98 0.002 . 1 . . . . A 240 VAL H . 30553 1 124 . 1 1 34 34 VAL C C 13 174.85 0.030 . 1 . . . . A 240 VAL C . 30553 1 125 . 1 1 34 34 VAL CA C 13 61.54 0.050 . 1 . . . . A 240 VAL CA . 30553 1 126 . 1 1 34 34 VAL N N 15 120.86 0.020 . 1 . . . . A 240 VAL N . 30553 1 127 . 1 1 35 35 LEU H H 1 7.99 0.002 . 1 . . . . A 241 LEU H . 30553 1 128 . 1 1 35 35 LEU C C 13 173.60 0.030 . 1 . . . . A 241 LEU C . 30553 1 129 . 1 1 35 35 LEU CA C 13 51.76 0.050 . 1 . . . . A 241 LEU CA . 30553 1 130 . 1 1 35 35 LEU N N 15 126.53 0.020 . 1 . . . . A 241 LEU N . 30553 1 stop_ save_