################################### # 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 30799 _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 '3D HNCO' . . . 30799 1 2 '3D HNCA' . . . 30799 1 3 '3D HNCACO' . . . 30799 1 4 '3D 1H-15N NOESY' . . . 30799 1 5 '3D 1H-15N NOESY' . . . 30799 1 6 '3D 1H-13C NOESY FOR METHYLS' . . . 30799 1 7 '2D 1H-13C HSQC' . . . 30799 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 3 3 THR C C 13 177.19 0.030 . 1 . . . . A 211 THR C . 30799 1 2 . 1 . 1 3 3 THR CA C 13 61.38 0.050 . 1 . . . . A 211 THR CA . 30799 1 3 . 1 . 1 4 4 VAL H H 1 8.11 0.002 . 1 . . . . A 212 VAL H . 30799 1 4 . 1 . 1 4 4 VAL C C 13 177.70 0.030 . 1 . . . . A 212 VAL C . 30799 1 5 . 1 . 1 4 4 VAL CA C 13 61.66 0.050 . 1 . . . . A 212 VAL CA . 30799 1 6 . 1 . 1 4 4 VAL N N 15 119.58 0.020 . 1 . . . . A 212 VAL N . 30799 1 7 . 1 . 1 5 5 LEU H H 1 7.90 0.002 . 1 . . . . A 213 LEU H . 30799 1 8 . 1 . 1 5 5 LEU C C 13 179.85 0.030 . 1 . . . . A 213 LEU C . 30799 1 9 . 1 . 1 5 5 LEU CA C 13 56.18 0.050 . 1 . . . . A 213 LEU CA . 30799 1 10 . 1 . 1 5 5 LEU N N 15 120.40 0.020 . 1 . . . . A 213 LEU N . 30799 1 11 . 1 . 1 6 6 LEU H H 1 8.27 0.002 . 1 . . . . A 214 LEU H . 30799 1 12 . 1 . 1 6 6 LEU CA C 13 58.45 0.050 . 1 . . . . A 214 LEU CA . 30799 1 13 . 1 . 1 6 6 LEU N N 15 118.39 0.020 . 1 . . . . A 214 LEU N . 30799 1 14 . 1 . 1 7 7 PRO C C 13 179.60 0.030 . 1 . . . . A 215 PRO C . 30799 1 15 . 1 . 1 7 7 PRO CA C 13 65.08 0.050 . 1 . . . . A 215 PRO CA . 30799 1 16 . 1 . 1 8 8 LEU H H 1 7.36 0.002 . 1 . . . . A 216 LEU H . 30799 1 17 . 1 . 1 8 8 LEU C C 13 180.34 0.030 . 1 . . . . A 216 LEU C . 30799 1 18 . 1 . 1 8 8 LEU CA C 13 57.21 0.050 . 1 . . . . A 216 LEU CA . 30799 1 19 . 1 . 1 8 8 LEU N N 15 115.82 0.020 . 1 . . . . A 216 LEU N . 30799 1 20 . 1 . 1 9 9 VAL H H 1 8.28 0.002 . 1 . . . . A 217 VAL H . 30799 1 21 . 1 . 1 9 9 VAL C C 13 179.89 0.030 . 1 . . . . A 217 VAL C . 30799 1 22 . 1 . 1 9 9 VAL CA C 13 65.70 0.050 . 1 . . . . A 217 VAL CA . 30799 1 23 . 1 . 1 9 9 VAL N N 15 119.30 0.020 . 1 . . . . A 217 VAL N . 30799 1 24 . 1 . 1 10 10 ILE H H 1 8.09 0.002 . 1 . . . . A 218 ILE H . 30799 1 25 . 1 . 1 10 10 ILE C C 13 179.31 0.030 . 1 . . . . A 218 ILE C . 30799 1 26 . 1 . 1 10 10 ILE CA C 13 64.16 0.050 . 1 . . . . A 218 ILE CA . 30799 1 27 . 1 . 1 10 10 ILE N N 15 119.49 0.020 . 1 . . . . A 218 ILE N . 30799 1 28 . 1 . 1 11 11 PHE H H 1 8.47 0.002 . 1 . . . . A 219 PHE H . 30799 1 29 . 1 . 1 11 11 PHE C C 13 178.78 0.030 . 1 . . . . A 219 PHE C . 30799 1 30 . 1 . 1 11 11 PHE CA C 13 60.75 0.050 . 1 . . . . A 219 PHE CA . 30799 1 31 . 1 . 1 11 11 PHE N N 15 119.39 0.020 . 1 . . . . A 219 PHE N . 30799 1 32 . 1 . 1 12 12 PHE H H 1 8.68 0.002 . 1 . . . . A 220 PHE H . 30799 1 33 . 1 . 1 12 12 PHE C C 13 179.72 0.030 . 1 . . . . A 220 PHE C . 30799 1 34 . 1 . 1 12 12 PHE CA C 13 60.32 0.050 . 1 . . . . A 220 PHE CA . 30799 1 35 . 1 . 1 12 12 PHE N N 15 118.02 0.020 . 1 . . . . A 220 PHE N . 30799 1 36 . 1 . 1 13 13 GLY H H 1 8.70 0.002 . 1 . . . . A 221 GLY H . 30799 1 37 . 1 . 1 13 13 GLY C C 13 176.68 0.030 . 1 . . . . A 221 GLY C . 30799 1 38 . 1 . 1 13 13 GLY CA C 13 46.35 0.050 . 1 . . . . A 221 GLY CA . 30799 1 39 . 1 . 1 13 13 GLY N N 15 107.47 0.020 . 1 . . . . A 221 GLY N . 30799 1 40 . 1 . 1 14 14 LEU H H 1 8.45 0.002 . 1 . . . . A 222 LEU H . 30799 1 41 . 1 . 1 14 14 LEU C C 13 181.68 0.030 . 1 . . . . A 222 LEU C . 30799 1 42 . 1 . 1 14 14 LEU CA C 13 56.49 0.050 . 1 . . . . A 222 LEU CA . 30799 1 43 . 1 . 1 14 14 LEU N N 15 121.23 0.020 . 1 . . . . A 222 LEU N . 30799 1 44 . 1 . 1 15 15 ALA H H 1 8.41 0.002 . 1 . . . . A 223 ALA H . 30799 1 45 . 1 . 1 15 15 ALA C C 13 180.83 0.030 . 1 . . . . A 223 ALA C . 30799 1 46 . 1 . 1 15 15 ALA CA C 13 54.19 0.050 . 1 . . . . A 223 ALA CA . 30799 1 47 . 1 . 1 15 15 ALA N N 15 124.44 0.020 . 1 . . . . A 223 ALA N . 30799 1 48 . 1 . 1 16 16 LEU H H 1 8.16 0.002 . 1 . . . . A 224 LEU H . 30799 1 49 . 1 . 1 16 16 LEU C C 13 180.44 0.030 . 1 . . . . A 224 LEU C . 30799 1 50 . 1 . 1 16 16 LEU CA C 13 56.88 0.050 . 1 . . . . A 224 LEU CA . 30799 1 51 . 1 . 1 16 16 LEU N N 15 118.20 0.020 . 1 . . . . A 224 LEU N . 30799 1 52 . 1 . 1 17 17 LEU H H 1 8.14 0.002 . 1 . . . . A 225 LEU H . 30799 1 53 . 1 . 1 17 17 LEU C C 13 180.37 0.030 . 1 . . . . A 225 LEU C . 30799 1 54 . 1 . 1 17 17 LEU CA C 13 56.81 0.050 . 1 . . . . A 225 LEU CA . 30799 1 55 . 1 . 1 17 17 LEU N N 15 118.20 0.020 . 1 . . . . A 225 LEU N . 30799 1 56 . 1 . 1 18 18 SER H H 1 8.04 0.002 . 1 . . . . A 226 SER H . 30799 1 57 . 1 . 1 18 18 SER C C 13 177.49 0.030 . 1 . . . . A 226 SER C . 30799 1 58 . 1 . 1 18 18 SER CA C 13 62.47 0.050 . 1 . . . . A 226 SER CA . 30799 1 59 . 1 . 1 18 18 SER N N 15 115.36 0.020 . 1 . . . . A 226 SER N . 30799 1 60 . 1 . 1 19 19 LEU H H 1 7.80 0.002 . 1 . . . . A 227 LEU H . 30799 1 61 . 1 . 1 19 19 LEU C C 13 180.37 0.030 . 1 . . . . A 227 LEU C . 30799 1 62 . 1 . 1 19 19 LEU CA C 13 56.73 0.050 . 1 . . . . A 227 LEU CA . 30799 1 63 . 1 . 1 19 19 LEU N N 15 121.87 0.020 . 1 . . . . A 227 LEU N . 30799 1 64 . 1 . 1 20 20 LEU H H 1 8.00 0.002 . 1 . . . . A 228 LEU H . 30799 1 65 . 1 . 1 20 20 LEU C C 13 180.05 0.030 . 1 . . . . A 228 LEU C . 30799 1 66 . 1 . 1 20 20 LEU CA C 13 56.95 0.050 . 1 . . . . A 228 LEU CA . 30799 1 67 . 1 . 1 20 20 LEU N N 15 119.21 0.020 . 1 . . . . A 228 LEU N . 30799 1 68 . 1 . 1 21 21 PHE H H 1 8.25 0.002 . 1 . . . . A 229 PHE H . 30799 1 69 . 1 . 1 21 21 PHE C C 13 179.32 0.030 . 1 . . . . A 229 PHE C . 30799 1 70 . 1 . 1 21 21 PHE CA C 13 60.42 0.050 . 1 . . . . A 229 PHE CA . 30799 1 71 . 1 . 1 21 21 PHE N N 15 117.84 0.020 . 1 . . . . A 229 PHE N . 30799 1 72 . 1 . 1 22 22 ILE H H 1 8.36 0.002 . 1 . . . . A 230 ILE H . 30799 1 73 . 1 . 1 22 22 ILE C C 13 179.70 0.030 . 1 . . . . A 230 ILE C . 30799 1 74 . 1 . 1 22 22 ILE CA C 13 64.04 0.050 . 1 . . . . A 230 ILE CA . 30799 1 75 . 1 . 1 22 22 ILE N N 15 119.30 0.020 . 1 . . . . A 230 ILE N . 30799 1 76 . 1 . 1 23 23 GLY H H 1 8.49 0.002 . 1 . . . . A 231 GLY H . 30799 1 77 . 1 . 1 23 23 GLY C C 13 177.35 0.030 . 1 . . . . A 231 GLY C . 30799 1 78 . 1 . 1 23 23 GLY CA C 13 46.45 0.050 . 1 . . . . A 231 GLY CA . 30799 1 79 . 1 . 1 23 23 GLY N N 15 107.20 0.020 . 1 . . . . A 231 GLY N . 30799 1 80 . 1 . 1 24 24 LEU H H 1 8.34 0.002 . 1 . . . . A 232 LEU H . 30799 1 81 . 1 . 1 24 24 LEU C C 13 180.45 0.030 . 1 . . . . A 232 LEU C . 30799 1 82 . 1 . 1 24 24 LEU CA C 13 56.51 0.050 . 1 . . . . A 232 LEU CA . 30799 1 83 . 1 . 1 24 24 LEU N N 15 121.41 0.020 . 1 . . . . A 232 LEU N . 30799 1 84 . 1 . 1 25 25 ALA H H 1 8.26 0.002 . 1 . . . . A 233 ALA H . 30799 1 85 . 1 . 1 25 25 ALA C C 13 181.22 0.030 . 1 . . . . A 233 ALA C . 30799 1 86 . 1 . 1 25 25 ALA CA C 13 53.86 0.050 . 1 . . . . A 233 ALA CA . 30799 1 87 . 1 . 1 25 25 ALA N N 15 121.60 0.020 . 1 . . . . A 233 ALA N . 30799 1 88 . 1 . 1 26 26 TYR H H 1 8.18 0.002 . 1 . . . . A 234 TYR H . 30799 1 89 . 1 . 1 26 26 TYR C C 13 179.41 0.030 . 1 . . . . A 234 TYR C . 30799 1 90 . 1 . 1 26 26 TYR CA C 13 59.69 0.050 . 1 . . . . A 234 TYR CA . 30799 1 91 . 1 . 1 26 26 TYR N N 15 117.10 0.020 . 1 . . . . A 234 TYR N . 30799 1 92 . 1 . 1 27 27 ARG H H 1 7.80 0.002 . 1 . . . . A 235 ARG H . 30799 1 93 . 1 . 1 27 27 ARG C C 13 179.15 0.030 . 1 . . . . A 235 ARG C . 30799 1 94 . 1 . 1 27 27 ARG CA C 13 56.07 0.050 . 1 . . . . A 235 ARG CA . 30799 1 95 . 1 . 1 27 27 ARG N N 15 118.11 0.020 . 1 . . . . A 235 ARG N . 30799 1 96 . 1 . 1 28 28 TYR H H 1 7.83 0.002 . 1 . . . . A 236 TYR H . 30799 1 97 . 1 . 1 28 28 TYR C C 13 177.39 0.030 . 1 . . . . A 236 TYR C . 30799 1 98 . 1 . 1 28 28 TYR CA C 13 58.11 0.050 . 1 . . . . A 236 TYR CA . 30799 1 99 . 1 . 1 28 28 TYR N N 15 118.11 0.020 . 1 . . . . A 236 TYR N . 30799 1 100 . 1 . 1 29 29 GLN H H 1 7.53 0.002 . 1 . . . . A 237 GLN H . 30799 1 101 . 1 . 1 29 29 GLN C C 13 176.65 0.030 . 1 . . . . A 237 GLN C . 30799 1 102 . 1 . 1 29 29 GLN CA C 13 54.73 0.050 . 1 . . . . A 237 GLN CA . 30799 1 103 . 1 . 1 29 29 GLN N N 15 120.31 0.020 . 1 . . . . A 237 GLN N . 30799 1 104 . 1 . 1 30 30 ARG H H 1 7.64 0.002 . 1 . . . . A 238 ARG H . 30799 1 105 . 1 . 1 30 30 ARG CA C 13 56.28 0.050 . 1 . . . . A 238 ARG CA . 30799 1 106 . 1 . 1 30 30 ARG N N 15 127.56 0.020 . 1 . . . . A 238 ARG N . 30799 1 stop_ save_