################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 28108 _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 $chemical_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-13C HMQC' . . . 28108 1 2 '3D 1H-13C NOESY methyl' . . . 28108 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 12 12 VAL HG21 H 1 0.889 . . 1 . . . . . 12 V QG2 . 28108 1 2 . 1 . 1 12 12 VAL HG22 H 1 0.889 . . 1 . . . . . 12 V QG2 . 28108 1 3 . 1 . 1 12 12 VAL HG23 H 1 0.889 . . 1 . . . . . 12 V QG2 . 28108 1 4 . 1 . 1 12 12 VAL CG2 C 13 20.490 . . 1 . . . . . 12 V CG2 . 28108 1 5 . 1 . 1 23 23 ILE HD11 H 1 0.742 . . 1 . . . . . 23 I QD1 . 28108 1 6 . 1 . 1 23 23 ILE HD12 H 1 0.742 . . 1 . . . . . 23 I QD1 . 28108 1 7 . 1 . 1 23 23 ILE HD13 H 1 0.742 . . 1 . . . . . 23 I QD1 . 28108 1 8 . 1 . 1 23 23 ILE CD1 C 13 13.864 . . 1 . . . . . 23 I CD1 . 28108 1 9 . 1 . 1 25 25 VAL HG21 H 1 0.993 . . 1 . . . . . 25 V QG2 . 28108 1 10 . 1 . 1 25 25 VAL HG22 H 1 0.993 . . 1 . . . . . 25 V QG2 . 28108 1 11 . 1 . 1 25 25 VAL HG23 H 1 0.993 . . 1 . . . . . 25 V QG2 . 28108 1 12 . 1 . 1 25 25 VAL CG2 C 13 21.728 . . 1 . . . . . 25 V CG2 . 28108 1 13 . 1 . 1 28 28 VAL HG21 H 1 0.816 . . 1 . . . . . 28 V QG2 . 28108 1 14 . 1 . 1 28 28 VAL HG22 H 1 0.816 . . 1 . . . . . 28 V QG2 . 28108 1 15 . 1 . 1 28 28 VAL HG23 H 1 0.816 . . 1 . . . . . 28 V QG2 . 28108 1 16 . 1 . 1 28 28 VAL CG2 C 13 22.329 . . 1 . . . . . 28 V CG2 . 28108 1 17 . 1 . 1 34 34 VAL HG21 H 1 0.354 . . 1 . . . . . 34 V QG2 . 28108 1 18 . 1 . 1 34 34 VAL HG22 H 1 0.354 . . 1 . . . . . 34 V QG2 . 28108 1 19 . 1 . 1 34 34 VAL HG23 H 1 0.354 . . 1 . . . . . 34 V QG2 . 28108 1 20 . 1 . 1 34 34 VAL CG2 C 13 16.987 . . 1 . . . . . 34 V CG2 . 28108 1 21 . 1 . 1 52 52 ILE HD11 H 1 0.914 . . 1 . . . . . 52 I QD1 . 28108 1 22 . 1 . 1 52 52 ILE HD12 H 1 0.914 . . 1 . . . . . 52 I QD1 . 28108 1 23 . 1 . 1 52 52 ILE HD13 H 1 0.914 . . 1 . . . . . 52 I QD1 . 28108 1 24 . 1 . 1 52 52 ILE CD1 C 13 15.739 . . 1 . . . . . 52 I CD1 . 28108 1 25 . 1 . 1 76 76 VAL HG21 H 1 0.705 . . 1 . . . . . 76 V QG2 . 28108 1 26 . 1 . 1 76 76 VAL HG22 H 1 0.705 . . 1 . . . . . 76 V QG2 . 28108 1 27 . 1 . 1 76 76 VAL HG23 H 1 0.705 . . 1 . . . . . 76 V QG2 . 28108 1 28 . 1 . 1 76 76 VAL CG2 C 13 20.722 . . 1 . . . . . 76 V CG2 . 28108 1 29 . 1 . 1 95 95 VAL HG21 H 1 1.186 . . 1 . . . . . 95 V QG2 . 28108 1 30 . 1 . 1 95 95 VAL HG22 H 1 1.186 . . 1 . . . . . 95 V QG2 . 28108 1 31 . 1 . 1 95 95 VAL HG23 H 1 1.186 . . 1 . . . . . 95 V QG2 . 28108 1 32 . 1 . 1 95 95 VAL CG2 C 13 21.731 . . 1 . . . . . 95 V CG2 . 28108 1 33 . 1 . 1 103 103 VAL HG21 H 1 0.841 . . 1 . . . . . 103 V QG2 . 28108 1 34 . 1 . 1 103 103 VAL HG22 H 1 0.841 . . 1 . . . . . 103 V QG2 . 28108 1 35 . 1 . 1 103 103 VAL HG23 H 1 0.841 . . 1 . . . . . 103 V QG2 . 28108 1 36 . 1 . 1 103 103 VAL CG2 C 13 18.938 . . 1 . . . . . 103 V CG2 . 28108 1 37 . 1 . 1 110 110 LEU HD21 H 1 0.749 . . 1 . . . . . 110 L QD2 . 28108 1 38 . 1 . 1 110 110 LEU HD22 H 1 0.749 . . 1 . . . . . 110 L QD2 . 28108 1 39 . 1 . 1 110 110 LEU HD23 H 1 0.749 . . 1 . . . . . 110 L QD2 . 28108 1 40 . 1 . 1 110 110 LEU CD2 C 13 23.329 . . 1 . . . . . 110 L CD2 . 28108 1 41 . 1 . 1 124 124 ILE HD11 H 1 0.181 . . 1 . . . . . 124 I QD1 . 28108 1 42 . 1 . 1 124 124 ILE HD12 H 1 0.181 . . 1 . . . . . 124 I QD1 . 28108 1 43 . 1 . 1 124 124 ILE HD13 H 1 0.181 . . 1 . . . . . 124 I QD1 . 28108 1 44 . 1 . 1 124 124 ILE CD1 C 13 13.520 . . 1 . . . . . 124 I CD1 . 28108 1 45 . 1 . 1 130 130 LEU HD21 H 1 0.782 . . 1 . . . . . 130 L QD2 . 28108 1 46 . 1 . 1 130 130 LEU HD22 H 1 0.782 . . 1 . . . . . 130 L QD2 . 28108 1 47 . 1 . 1 130 130 LEU HD23 H 1 0.782 . . 1 . . . . . 130 L QD2 . 28108 1 48 . 1 . 1 130 130 LEU CD2 C 13 22.685 . . 1 . . . . . 130 L CD2 . 28108 1 49 . 1 . 1 152 152 VAL HG21 H 1 0.846 . . 1 . . . . . 152 V QG2 . 28108 1 50 . 1 . 1 152 152 VAL HG22 H 1 0.846 . . 1 . . . . . 152 V QG2 . 28108 1 51 . 1 . 1 152 152 VAL HG23 H 1 0.846 . . 1 . . . . . 152 V QG2 . 28108 1 52 . 1 . 1 152 152 VAL CG2 C 13 23.524 . . 1 . . . . . 152 V CG2 . 28108 1 53 . 1 . 1 160 160 LEU HD21 H 1 0.871 . . 1 . . . . . 160 L QD2 . 28108 1 54 . 1 . 1 160 160 LEU HD22 H 1 0.871 . . 1 . . . . . 160 L QD2 . 28108 1 55 . 1 . 1 160 160 LEU HD23 H 1 0.871 . . 1 . . . . . 160 L QD2 . 28108 1 56 . 1 . 1 160 160 LEU CD2 C 13 26.647 . . 1 . . . . . 160 L CD2 . 28108 1 57 . 1 . 1 165 165 VAL HG21 H 1 1.291 . . 1 . . . . . 165 V QG2 . 28108 1 58 . 1 . 1 165 165 VAL HG22 H 1 1.291 . . 1 . . . . . 165 V QG2 . 28108 1 59 . 1 . 1 165 165 VAL HG23 H 1 1.291 . . 1 . . . . . 165 V QG2 . 28108 1 60 . 1 . 1 165 165 VAL CG2 C 13 23.793 . . 1 . . . . . 165 V CG2 . 28108 1 61 . 1 . 1 168 168 LEU HD21 H 1 0.959 . . 1 . . . . . 168 L QD2 . 28108 1 62 . 1 . 1 168 168 LEU HD22 H 1 0.959 . . 1 . . . . . 168 L QD2 . 28108 1 63 . 1 . 1 168 168 LEU HD23 H 1 0.959 . . 1 . . . . . 168 L QD2 . 28108 1 64 . 1 . 1 168 168 LEU CD2 C 13 27.731 . . 1 . . . . . 168 L CD2 . 28108 1 65 . 1 . 1 194 194 VAL HG21 H 1 0.763 . . 1 . . . . . 194 V QG2 . 28108 1 66 . 1 . 1 194 194 VAL HG22 H 1 0.763 . . 1 . . . . . 194 V QG2 . 28108 1 67 . 1 . 1 194 194 VAL HG23 H 1 0.763 . . 1 . . . . . 194 V QG2 . 28108 1 68 . 1 . 1 194 194 VAL CG2 C 13 20.941 . . 1 . . . . . 194 V CG2 . 28108 1 69 . 1 . 1 201 201 LEU HD21 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28108 1 70 . 1 . 1 201 201 LEU HD22 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28108 1 71 . 1 . 1 201 201 LEU HD23 H 1 0.548 . . 1 . . . . . 201 L QD2 . 28108 1 72 . 1 . 1 201 201 LEU CD2 C 13 24.091 . . 1 . . . . . 201 L CD2 . 28108 1 73 . 1 . 1 206 206 LEU HD21 H 1 1.278 . . 1 . . . . . 206 L QD2 . 28108 1 74 . 1 . 1 206 206 LEU HD22 H 1 1.278 . . 1 . . . . . 206 L QD2 . 28108 1 75 . 1 . 1 206 206 LEU HD23 H 1 1.278 . . 1 . . . . . 206 L QD2 . 28108 1 76 . 1 . 1 206 206 LEU CD2 C 13 24.231 . . 1 . . . . . 206 L CD2 . 28108 1 77 . 1 . 1 213 213 ILE HD11 H 1 -0.573 . . 1 . . . . . 213 I QD1 . 28108 1 78 . 1 . 1 213 213 ILE HD12 H 1 -0.573 . . 1 . . . . . 213 I QD1 . 28108 1 79 . 1 . 1 213 213 ILE HD13 H 1 -0.573 . . 1 . . . . . 213 I QD1 . 28108 1 80 . 1 . 1 213 213 ILE CD1 C 13 12.980 . . 1 . . . . . 213 I CD1 . 28108 1 81 . 1 . 1 215 215 LEU HD21 H 1 0.690 . . 1 . . . . . 215 L QD2 . 28108 1 82 . 1 . 1 215 215 LEU HD22 H 1 0.690 . . 1 . . . . . 215 L QD2 . 28108 1 83 . 1 . 1 215 215 LEU HD23 H 1 0.690 . . 1 . . . . . 215 L QD2 . 28108 1 84 . 1 . 1 215 215 LEU CD2 C 13 25.961 . . 1 . . . . . 215 L CD2 . 28108 1 85 . 1 . 1 230 230 LEU HD21 H 1 0.903 . . 1 . . . . . 230 L QD2 . 28108 1 86 . 1 . 1 230 230 LEU HD22 H 1 0.903 . . 1 . . . . . 230 L QD2 . 28108 1 87 . 1 . 1 230 230 LEU HD23 H 1 0.903 . . 1 . . . . . 230 L QD2 . 28108 1 88 . 1 . 1 230 230 LEU CD2 C 13 25.013 . . 1 . . . . . 230 L CD2 . 28108 1 89 . 1 . 1 231 231 VAL HG21 H 1 -0.197 . . 1 . . . . . 231 V QG2 . 28108 1 90 . 1 . 1 231 231 VAL HG22 H 1 -0.197 . . 1 . . . . . 231 V QG2 . 28108 1 91 . 1 . 1 231 231 VAL HG23 H 1 -0.197 . . 1 . . . . . 231 V QG2 . 28108 1 92 . 1 . 1 231 231 VAL CG2 C 13 15.939 . . 1 . . . . . 231 V CG2 . 28108 1 93 . 1 . 1 247 247 VAL HG21 H 1 -0.112 . . 1 . . . . . 247 V QG2 . 28108 1 94 . 1 . 1 247 247 VAL HG22 H 1 -0.112 . . 1 . . . . . 247 V QG2 . 28108 1 95 . 1 . 1 247 247 VAL HG23 H 1 -0.112 . . 1 . . . . . 247 V QG2 . 28108 1 96 . 1 . 1 247 247 VAL CG2 C 13 19.027 . . 1 . . . . . 247 V CG2 . 28108 1 97 . 1 . 1 248 248 VAL HG21 H 1 0.706 . . 1 . . . . . 248 V QG2 . 28108 1 98 . 1 . 1 248 248 VAL HG22 H 1 0.706 . . 1 . . . . . 248 V QG2 . 28108 1 99 . 1 . 1 248 248 VAL HG23 H 1 0.706 . . 1 . . . . . 248 V QG2 . 28108 1 100 . 1 . 1 248 248 VAL CG2 C 13 21.003 . . 1 . . . . . 248 V CG2 . 28108 1 101 . 1 . 1 249 249 VAL HG21 H 1 0.235 . . 1 . . . . . 249 V QG2 . 28108 1 102 . 1 . 1 249 249 VAL HG22 H 1 0.235 . . 1 . . . . . 249 V QG2 . 28108 1 103 . 1 . 1 249 249 VAL HG23 H 1 0.235 . . 1 . . . . . 249 V QG2 . 28108 1 104 . 1 . 1 249 249 VAL CG2 C 13 18.216 . . 1 . . . . . 249 V CG2 . 28108 1 105 . 1 . 1 261 261 VAL HG21 H 1 0.652 . . 1 . . . . . 261 V QG2 . 28108 1 106 . 1 . 1 261 261 VAL HG22 H 1 0.652 . . 1 . . . . . 261 V QG2 . 28108 1 107 . 1 . 1 261 261 VAL HG23 H 1 0.652 . . 1 . . . . . 261 V QG2 . 28108 1 108 . 1 . 1 261 261 VAL CG2 C 13 19.875 . . 1 . . . . . 261 V CG2 . 28108 1 109 . 1 . 1 266 266 LEU HD21 H 1 1.058 . . 1 . . . . . 266 L QD2 . 28108 1 110 . 1 . 1 266 266 LEU HD22 H 1 1.058 . . 1 . . . . . 266 L QD2 . 28108 1 111 . 1 . 1 266 266 LEU HD23 H 1 1.058 . . 1 . . . . . 266 L QD2 . 28108 1 112 . 1 . 1 266 266 LEU CD2 C 13 23.410 . . 1 . . . . . 266 L CD2 . 28108 1 113 . 1 . 1 270 270 LEU HD21 H 1 0.921 . . 1 . . . . . 270 L QD2 . 28108 1 114 . 1 . 1 270 270 LEU HD22 H 1 0.921 . . 1 . . . . . 270 L QD2 . 28108 1 115 . 1 . 1 270 270 LEU HD23 H 1 0.921 . . 1 . . . . . 270 L QD2 . 28108 1 116 . 1 . 1 270 270 LEU CD2 C 13 23.662 . . 1 . . . . . 270 L CD2 . 28108 1 117 . 1 . 1 272 272 LEU HD21 H 1 0.841 . . 1 . . . . . 272 L QD2 . 28108 1 118 . 1 . 1 272 272 LEU HD22 H 1 0.841 . . 1 . . . . . 272 L QD2 . 28108 1 119 . 1 . 1 272 272 LEU HD23 H 1 0.841 . . 1 . . . . . 272 L QD2 . 28108 1 120 . 1 . 1 272 272 LEU CD2 C 13 24.964 . . 1 . . . . . 272 L CD2 . 28108 1 stop_ save_