################################### # 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 30842 _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 $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' . . . 30842 1 2 '3D HNCA' . . . 30842 1 3 '3D HNCO' . . . 30842 1 4 '3D 1H-15N NOESY' . . . 30842 1 5 '3D HNCO' . . . 30842 1 6 '2D 1H-15N HSQC NH2 only' . . . 30842 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 TRP C C 13 180.91 0.030 . 1 . . . . A 1217 TRP C . 30842 1 2 . 1 . 1 1 1 TRP CA C 13 60.04 0.050 . 1 . . . . A 1217 TRP CA . 30842 1 3 . 1 . 1 2 2 LEU H H 1 8.32 0.002 . 1 . . . . A 1218 LEU H . 30842 1 4 . 1 . 1 2 2 LEU C C 13 180.10 0.030 . 1 . . . . A 1218 LEU C . 30842 1 5 . 1 . 1 2 2 LEU CA C 13 57.43 0.050 . 1 . . . . A 1218 LEU CA . 30842 1 6 . 1 . 1 2 2 LEU N N 15 116.93 0.020 . 1 . . . . A 1218 LEU N . 30842 1 7 . 1 . 1 3 3 GLY H H 1 7.85 0.002 . 1 . . . . A 1219 GLY H . 30842 1 8 . 1 . 1 3 3 GLY C C 13 176.27 0.030 . 1 . . . . A 1219 GLY C . 30842 1 9 . 1 . 1 3 3 GLY CA C 13 46.83 0.050 . 1 . . . . A 1219 GLY CA . 30842 1 10 . 1 . 1 3 3 GLY N N 15 106.28 0.020 . 1 . . . . A 1219 GLY N . 30842 1 11 . 1 . 1 4 4 PHE H H 1 8.42 0.002 . 1 . . . . A 1220 PHE H . 30842 1 12 . 1 . 1 4 4 PHE C C 13 179.05 0.030 . 1 . . . . A 1220 PHE C . 30842 1 13 . 1 . 1 4 4 PHE CA C 13 60.04 0.050 . 1 . . . . A 1220 PHE CA . 30842 1 14 . 1 . 1 4 4 PHE N N 15 121.22 0.020 . 1 . . . . A 1220 PHE N . 30842 1 15 . 1 . 1 5 5 ILE H H 1 8.46 0.002 . 1 . . . . A 1221 ILE H . 30842 1 16 . 1 . 1 5 5 ILE C C 13 179.43 0.030 . 1 . . . . A 1221 ILE C . 30842 1 17 . 1 . 1 5 5 ILE CA C 13 64.10 0.050 . 1 . . . . A 1221 ILE CA . 30842 1 18 . 1 . 1 5 5 ILE N N 15 118.29 0.020 . 1 . . . . A 1221 ILE N . 30842 1 19 . 1 . 1 6 6 ALA H H 1 8.62 0.002 . 1 . . . . A 1222 ALA H . 30842 1 20 . 1 . 1 6 6 ALA C C 13 181.04 0.030 . 1 . . . . A 1222 ALA C . 30842 1 21 . 1 . 1 6 6 ALA CA C 13 54.64 0.050 . 1 . . . . A 1222 ALA CA . 30842 1 22 . 1 . 1 6 6 ALA N N 15 121.13 0.020 . 1 . . . . A 1222 ALA N . 30842 1 23 . 1 . 1 7 7 GLY H H 1 8.35 0.002 . 1 . . . . A 1223 GLY H . 30842 1 24 . 1 . 1 7 7 GLY C C 13 176.36 0.030 . 1 . . . . A 1223 GLY C . 30842 1 25 . 1 . 1 7 7 GLY CA C 13 46.45 0.050 . 1 . . . . A 1223 GLY CA . 30842 1 26 . 1 . 1 7 7 GLY N N 15 104.92 0.020 . 1 . . . . A 1223 GLY N . 30842 1 27 . 1 . 1 8 8 LEU H H 1 8.12 0.002 . 1 . . . . A 1224 LEU H . 30842 1 28 . 1 . 1 8 8 LEU C C 13 180.63 0.030 . 1 . . . . A 1224 LEU C . 30842 1 29 . 1 . 1 8 8 LEU CA C 13 57.26 0.050 . 1 . . . . A 1224 LEU CA . 30842 1 30 . 1 . 1 8 8 LEU N N 15 121.81 0.020 . 1 . . . . A 1224 LEU N . 30842 1 31 . 1 . 1 9 9 ILE H H 1 8.24 0.002 . 1 . . . . A 1225 ILE H . 30842 1 32 . 1 . 1 9 9 ILE C C 13 179.41 0.030 . 1 . . . . A 1225 ILE C . 30842 1 33 . 1 . 1 9 9 ILE CA C 13 64.61 0.050 . 1 . . . . A 1225 ILE CA . 30842 1 34 . 1 . 1 9 9 ILE N N 15 118.10 0.020 . 1 . . . . A 1225 ILE N . 30842 1 35 . 1 . 1 10 10 ALA H H 1 8.34 0.002 . 1 . . . . A 1226 ALA H . 30842 1 36 . 1 . 1 10 10 ALA C C 13 180.72 0.030 . 1 . . . . A 1226 ALA C . 30842 1 37 . 1 . 1 10 10 ALA CA C 13 55.06 0.050 . 1 . . . . A 1226 ALA CA . 30842 1 38 . 1 . 1 10 10 ALA N N 15 121.22 0.020 . 1 . . . . A 1226 ALA N . 30842 1 39 . 1 . 1 11 11 ILE H H 1 8.07 0.002 . 1 . . . . A 1227 ILE H . 30842 1 40 . 1 . 1 11 11 ILE C C 13 180.82 0.030 . 1 . . . . A 1227 ILE C . 30842 1 41 . 1 . 1 11 11 ILE CA C 13 64.30 0.050 . 1 . . . . A 1227 ILE CA . 30842 1 42 . 1 . 1 11 11 ILE N N 15 116.44 0.020 . 1 . . . . A 1227 ILE N . 30842 1 43 . 1 . 1 12 12 VAL H H 1 8.18 0.002 . 1 . . . . A 1228 VAL H . 30842 1 44 . 1 . 1 12 12 VAL C C 13 179.33 0.030 . 1 . . . . A 1228 VAL C . 30842 1 45 . 1 . 1 12 12 VAL CA C 13 66.58 0.050 . 1 . . . . A 1228 VAL CA . 30842 1 46 . 1 . 1 12 12 VAL N N 15 122.79 0.020 . 1 . . . . A 1228 VAL N . 30842 1 47 . 1 . 1 13 13 LEU H H 1 8.54 0.002 . 1 . . . . A 1229 LEU H . 30842 1 48 . 1 . 1 13 13 LEU C C 13 180.70 0.030 . 1 . . . . A 1229 LEU C . 30842 1 49 . 1 . 1 13 13 LEU CA C 13 57.60 0.050 . 1 . . . . A 1229 LEU CA . 30842 1 50 . 1 . 1 13 13 LEU N N 15 118.78 0.020 . 1 . . . . A 1229 LEU N . 30842 1 51 . 1 . 1 14 14 VAL H H 1 8.44 0.002 . 1 . . . . A 1230 VAL H . 30842 1 52 . 1 . 1 14 14 VAL C C 13 178.98 0.030 . 1 . . . . A 1230 VAL C . 30842 1 53 . 1 . 1 14 14 VAL CA C 13 66.10 0.050 . 1 . . . . A 1230 VAL CA . 30842 1 54 . 1 . 1 14 14 VAL N N 15 117.61 0.020 . 1 . . . . A 1230 VAL N . 30842 1 55 . 1 . 1 15 15 THR H H 1 7.91 0.002 . 1 . . . . A 1231 THR H . 30842 1 56 . 1 . 1 15 15 THR C C 13 179.15 0.030 . 1 . . . . A 1231 THR C . 30842 1 57 . 1 . 1 15 15 THR CA C 13 66.91 0.050 . 1 . . . . A 1231 THR CA . 30842 1 58 . 1 . 1 15 15 THR N N 15 116.15 0.020 . 1 . . . . A 1231 THR N . 30842 1 59 . 1 . 1 16 16 ILE H H 1 8.08 0.002 . 1 . . . . A 1232 ILE H . 30842 1 60 . 1 . 1 16 16 ILE C C 13 180.67 0.030 . 1 . . . . A 1232 ILE C . 30842 1 61 . 1 . 1 16 16 ILE CA C 13 64.52 0.050 . 1 . . . . A 1232 ILE CA . 30842 1 62 . 1 . 1 16 16 ILE N N 15 122.20 0.020 . 1 . . . . A 1232 ILE N . 30842 1 63 . 1 . 1 17 17 LEU H H 1 8.18 0.002 . 1 . . . . A 1233 LEU H . 30842 1 64 . 1 . 1 17 17 LEU C C 13 181.22 0.030 . 1 . . . . A 1233 LEU C . 30842 1 65 . 1 . 1 17 17 LEU CA C 13 57.29 0.050 . 1 . . . . A 1233 LEU CA . 30842 1 66 . 1 . 1 17 17 LEU N N 15 121.03 0.020 . 1 . . . . A 1233 LEU N . 30842 1 67 . 1 . 1 18 18 LEU H H 1 8.19 0.002 . 1 . . . . A 1234 LEU H . 30842 1 68 . 1 . 1 18 18 LEU C C 13 179.89 0.030 . 1 . . . . A 1234 LEU C . 30842 1 69 . 1 . 1 18 18 LEU CA C 13 55.59 0.050 . 1 . . . . A 1234 LEU CA . 30842 1 70 . 1 . 1 18 18 LEU N N 15 117.12 0.020 . 1 . . . . A 1234 LEU N . 30842 1 71 . 1 . 1 19 19 SER H H 1 7.58 0.002 . 1 . . . . A 1235 SER H . 30842 1 72 . 1 . 1 19 19 SER C C 13 176.39 0.030 . 1 . . . . A 1235 SER C . 30842 1 73 . 1 . 1 19 19 SER CA C 13 59.04 0.050 . 1 . . . . A 1235 SER CA . 30842 1 74 . 1 . 1 19 19 SER N N 15 113.12 0.020 . 1 . . . . A 1235 SER N . 30842 1 75 . 1 . 1 20 20 SER H H 1 7.58 0.002 . 1 . . . . A 1236 SER H . 30842 1 76 . 1 . 1 20 20 SER C C 13 175.52 0.030 . 1 . . . . A 1236 SER C . 30842 1 77 . 1 . 1 20 20 SER CA C 13 58.06 0.050 . 1 . . . . A 1236 SER CA . 30842 1 78 . 1 . 1 20 20 SER N N 15 116.54 0.020 . 1 . . . . A 1236 SER N . 30842 1 79 . 1 . 1 21 21 THR H H 1 7.47 0.002 . 1 . . . . A 1237 THR H . 30842 1 80 . 1 . 1 21 21 THR CA C 13 62.56 0.050 . 1 . . . . A 1237 THR CA . 30842 1 81 . 1 . 1 21 21 THR N N 15 120.05 0.020 . 1 . . . . A 1237 THR N . 30842 1 stop_ save_