################################### # 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 31232 _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 PISEMA' . . . 31232 1 2 '2D 1H-15N PISEMA' . . . 31232 1 3 '2D 13C-13C DARR' . . . 31232 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 18 18 VAL N N 15 175 2 . 1 . . . . A 17 VAL N . 31232 1 2 . 1 . 1 19 19 SER N N 15 77 2 . 1 . . . . A 18 SER N . 31232 1 3 . 1 . 1 20 20 ARG N N 15 73 2 . 1 . . . . A 19 ARG N . 31232 1 4 . 1 . 1 21 21 THR N N 15 74 2 . 1 . . . . A 20 THR N . 31232 1 5 . 1 . 1 23 23 MET N N 15 89 2 . 1 . . . . A 22 MET N . 31232 1 6 . 1 . 1 24 24 LYS N N 15 77 2 . 1 . . . . A 23 LYS N . 31232 1 7 . 1 . 1 25 25 VAL N N 15 72 2 . 1 . . . . A 24 VAL N . 31232 1 8 . 1 . 1 26 26 LYS N N 15 77 2 . 1 . . . . A 25 LYS N . 31232 1 9 . 1 . 1 27 27 VAL N N 15 74 2 . 1 . . . . A 26 VAL N . 31232 1 10 . 1 . 1 28 28 GLY N N 15 78 2 . 1 . . . . A 27 GLY N . 31232 1 11 . 1 . 1 30 30 SER N N 15 179 2 . 1 . . . . A 29 SER N . 31232 1 12 . 1 . 1 31 31 SER N N 15 225 2 . 1 . . . . A 30 SER N . 31232 1 13 . 1 . 1 32 32 VAL N N 15 221 2 . 1 . . . . A 31 VAL N . 31232 1 14 . 1 . 1 33 33 TRP N N 15 213 2 . 1 . . . . A 32 TRP N . 31232 1 15 . 1 . 1 34 34 PHE N N 15 204 2 . 1 . . . . A 33 PHE N . 31232 1 16 . 1 . 1 35 35 VAL N N 15 211 2 . 1 . . . . A 34 VAL N . 31232 1 17 . 1 . 1 36 36 SER N N 15 228 2 . 1 . . . . A 35 SER N . 31232 1 18 . 1 . 1 37 37 LEU N N 15 207 2 . 1 . . . . A 36 LEU N . 31232 1 19 . 1 . 1 38 38 PHE N N 15 209 2 . 1 . . . . A 37 PHE N . 31232 1 20 . 1 . 1 39 39 ILE N N 15 222 2 . 1 . . . . A 38 ILE N . 31232 1 21 . 1 . 1 40 40 GLY N N 15 220 2 . 1 . . . . A 39 GLY N . 31232 1 22 . 1 . 1 41 41 LEU N N 15 198 2 . 1 . . . . A 40 LEU N . 31232 1 23 . 1 . 1 42 42 MET N N 15 203 2 . 1 . . . . A 41 MET N . 31232 1 24 . 1 . 1 43 43 LEU N N 15 226 2 . 1 . . . . A 42 LEU N . 31232 1 25 . 1 . 1 44 44 ILE N N 15 209 2 . 1 . . . . A 43 ILE N . 31232 1 26 . 1 . 1 45 45 GLY N N 15 193 2 . 1 . . . . A 44 GLY N . 31232 1 27 . 1 . 1 46 46 LEU N N 15 225 2 . 1 . . . . A 45 LEU N . 31232 1 28 . 1 . 1 47 47 ILE N N 15 227 2 . 1 . . . . A 46 ILE N . 31232 1 29 . 1 . 1 48 48 TRP N N 15 188 2 . 1 . . . . A 47 TRP N . 31232 1 30 . 1 . 1 49 49 LEU N N 15 216 2 . 1 . . . . A 48 LEU N . 31232 1 31 . 1 . 1 50 50 MET N N 15 222 2 . 1 . . . . A 49 MET N . 31232 1 32 . 1 . 1 51 51 VAL N N 15 171 2 . 1 . . . . A 50 VAL N . 31232 1 33 . 1 . 1 52 52 PHE N N 15 225 2 . 1 . . . . A 51 PHE N . 31232 1 34 . 1 . 1 54 54 LEU N N 15 175 2 . 1 . . . . A 53 LEU N . 31232 1 35 . 1 . 1 55 55 ALA N N 15 173 2 . 1 . . . . A 54 ALA N . 31232 1 36 . 1 . 1 56 56 ALA N N 15 166 2 . 1 . . . . A 55 ALA N . 31232 1 37 . 1 . 1 57 57 ILE N N 15 78 2 . 1 . . . . A 56 ILE N . 31232 1 38 . 1 . 1 58 58 GLY N N 15 74 2 . 1 . . . . A 57 GLY N . 31232 1 39 . 1 . 1 59 59 SER N N 15 77 2 . 1 . . . . A 58 SER N . 31232 1 40 . 1 . 1 61 61 ALA N N 15 134 2 . 1 . . . . A 60 ALA N . 31232 1 41 . 1 . 1 63 63 THR N N 15 62 2 . 1 . . . . A 62 THR N . 31232 1 42 . 1 . 1 64 64 ALA N N 15 78 2 . 1 . . . . A 63 ALA N . 31232 1 43 . 1 . 1 65 65 LEU N N 15 74 2 . 1 . . . . A 64 LEU N . 31232 1 44 . 1 . 1 66 66 ASN N N 15 77 2 . 1 . . . . A 65 ASN N . 31232 1 45 . 1 . 1 67 67 TRP N N 15 85 2 . 1 . . . . A 66 TRP N . 31232 1 46 . 1 . 1 68 68 MET N N 15 105 2 . 1 . . . . A 67 MET N . 31232 1 47 . 1 . 1 69 69 ALA N N 15 125 2 . 1 . . . . A 68 ALA N . 31232 1 48 . 1 . 1 71 71 LEU N N 15 97 2 . 1 . . . . A 70 LEU N . 31232 1 49 . 1 . 1 72 72 GLY N N 15 120 2 . 1 . . . . A 71 GLY N . 31232 1 50 . 1 . 1 74 74 TRP N N 15 225 2 . 1 . . . . A 73 TRP N . 31232 1 51 . 1 . 1 75 75 ASN N N 15 209 2 . 1 . . . . A 74 ASN N . 31232 1 52 . 1 . 1 76 76 TYR N N 15 190 2 . 1 . . . . A 75 TYR N . 31232 1 53 . 1 . 1 77 77 ALA N N 15 221 2 . 1 . . . . A 76 ALA N . 31232 1 54 . 1 . 1 78 78 ILE N N 15 220 2 . 1 . . . . A 77 ILE N . 31232 1 55 . 1 . 1 79 79 ALA N N 15 201 2 . 1 . . . . A 78 ALA N . 31232 1 56 . 1 . 1 80 80 PHE N N 15 219 2 . 1 . . . . A 79 PHE N . 31232 1 57 . 1 . 1 81 81 ALA N N 15 229 2 . 1 . . . . A 80 ALA N . 31232 1 58 . 1 . 1 82 82 PHE N N 15 209 2 . 1 . . . . A 81 PHE N . 31232 1 59 . 1 . 1 83 83 MET N N 15 194 2 . 1 . . . . A 82 MET N . 31232 1 60 . 1 . 1 84 84 ILE N N 15 219 2 . 1 . . . . A 83 ILE N . 31232 1 61 . 1 . 1 85 85 THR N N 15 227 2 . 1 . . . . A 84 THR N . 31232 1 62 . 1 . 1 86 86 GLY N N 15 201 2 . 1 . . . . A 85 GLY N . 31232 1 63 . 1 . 1 87 87 LEU N N 15 204 2 . 1 . . . . A 86 LEU N . 31232 1 64 . 1 . 1 88 88 LEU N N 15 230 2 . 1 . . . . A 87 LEU N . 31232 1 65 . 1 . 1 89 89 LEU N N 15 219 2 . 1 . . . . A 88 LEU N . 31232 1 66 . 1 . 1 90 90 THR N N 15 216 2 . 1 . . . . A 89 THR N . 31232 1 67 . 1 . 1 91 91 MET N N 15 207 2 . 1 . . . . A 90 MET N . 31232 1 68 . 1 . 1 92 92 ARG N N 15 177 2 . 1 . . . . A 91 ARG N . 31232 1 69 . 1 . 1 93 93 TRP N N 15 213 2 . 1 . . . . A 92 TRP N . 31232 1 stop_ save_