################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4655 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4655 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.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 THR HA H 1 4.01 . . . . . . . . . . . 4655 1 2 . 1 1 1 1 THR HB H 1 3.375 . . . . . . . . . . . 4655 1 3 . 1 1 1 1 THR HG21 H 1 1.05 . . . . . . . . . . . 4655 1 4 . 1 1 1 1 THR HG22 H 1 1.05 . . . . . . . . . . . 4655 1 5 . 1 1 1 1 THR HG23 H 1 1.05 . . . . . . . . . . . 4655 1 6 . 1 1 2 2 THR H H 1 8.46 . . . . . . . . . . . 4655 1 7 . 1 1 2 2 THR HA H 1 4.405 . . . . . . . . . . . 4655 1 8 . 1 1 2 2 THR HB H 1 3.96 . . . . . . . . . . . 4655 1 9 . 1 1 2 2 THR HG21 H 1 1.13 . . . . . . . . . . . 4655 1 10 . 1 1 2 2 THR HG22 H 1 1.13 . . . . . . . . . . . 4655 1 11 . 1 1 2 2 THR HG23 H 1 1.13 . . . . . . . . . . . 4655 1 12 . 1 1 3 3 LEU H H 1 7.74 . . . . . . . . . . . 4655 1 13 . 1 1 3 3 LEU HA H 1 4.37 . . . . . . . . . . . 4655 1 14 . 1 1 4 4 TYR H H 1 7.78 . . . . . . . . . . . 4655 1 15 . 1 1 4 4 TYR HA H 1 4.47 . . . . . . . . . . . 4655 1 16 . 1 1 4 4 TYR HB2 H 1 2.66 . . . . . . . . . . . 4655 1 17 . 1 1 4 4 TYR HB3 H 1 2.87 . . . . . . . . . . . 4655 1 18 . 1 1 4 4 TYR HD1 H 1 6.975 . . . . . . . . . . . 4655 1 19 . 1 1 4 4 TYR HD2 H 1 6.975 . . . . . . . . . . . 4655 1 20 . 1 1 4 4 TYR HE1 H 1 7.31 . . . . . . . . . . . 4655 1 21 . 1 1 4 4 TYR HE2 H 1 7.31 . . . . . . . . . . . 4655 1 22 . 1 1 5 5 THR H H 1 7.83 . . . . . . . . . . . 4655 1 23 . 1 1 5 5 THR HA H 1 4.22 . . . . . . . . . . . 4655 1 24 . 1 1 5 5 THR HB H 1 3.99 . . . . . . . . . . . 4655 1 25 . 1 1 5 5 THR HG21 H 1 1.01 . . . . . . . . . . . 4655 1 26 . 1 1 5 5 THR HG22 H 1 1.01 . . . . . . . . . . . 4655 1 27 . 1 1 5 5 THR HG23 H 1 1.01 . . . . . . . . . . . 4655 1 28 . 1 1 6 6 SER H H 1 8.33 . . . . . . . . . . . 4655 1 29 . 1 1 6 6 SER HA H 1 4.52 . . . . . . . . . . . 4655 1 30 . 1 1 6 6 SER HB2 H 1 3.76 . . . . . . . . . . . 4655 1 31 . 1 1 6 6 SER HB3 H 1 3.76 . . . . . . . . . . . 4655 1 32 . 1 1 7 7 LEU H H 1 7.91 . . . . . . . . . . . 4655 1 33 . 1 1 7 7 LEU HA H 1 4.16 . . . . . . . . . . . 4655 1 34 . 1 1 7 7 LEU HB2 H 1 1.44 . . . . . . . . . . . 4655 1 35 . 1 1 7 7 LEU HB3 H 1 1.44 . . . . . . . . . . . 4655 1 36 . 1 1 7 7 LEU HG H 1 1.72 . . . . . . . . . . . 4655 1 37 . 1 1 7 7 LEU HD11 H 1 0.76 . . . . . . . . . . . 4655 1 38 . 1 1 7 7 LEU HD12 H 1 0.76 . . . . . . . . . . . 4655 1 39 . 1 1 7 7 LEU HD13 H 1 0.76 . . . . . . . . . . . 4655 1 40 . 1 1 7 7 LEU HD21 H 1 0.76 . . . . . . . . . . . 4655 1 41 . 1 1 7 7 LEU HD22 H 1 0.76 . . . . . . . . . . . 4655 1 42 . 1 1 7 7 LEU HD23 H 1 0.76 . . . . . . . . . . . 4655 1 43 . 1 1 8 8 HIS H H 1 8.03 . . . . . . . . . . . 4655 1 44 . 1 1 8 8 HIS HA H 1 4.54 . . . . . . . . . . . 4655 1 45 . 1 1 8 8 HIS HB2 H 1 3.05 . . . . . . . . . . . 4655 1 46 . 1 1 8 8 HIS HB3 H 1 3.05 . . . . . . . . . . . 4655 1 47 . 1 1 9 9 GLY H H 1 8.00 . . . . . . . . . . . 4655 1 48 . 1 1 9 9 GLY HA2 H 1 3.64 . . . . . . . . . . . 4655 1 49 . 1 1 9 9 GLY HA3 H 1 3.64 . . . . . . . . . . . 4655 1 50 . 1 1 10 10 TYR H H 1 7.985 . . . . . . . . . . . 4655 1 51 . 1 1 10 10 TYR HA H 1 4.395 . . . . . . . . . . . 4655 1 52 . 1 1 10 10 TYR HB2 H 1 2.56 . . . . . . . . . . . 4655 1 53 . 1 1 10 10 TYR HB3 H 1 2.83 . . . . . . . . . . . 4655 1 54 . 1 1 10 10 TYR HD1 H 1 6.931 . . . . . . . . . . . 4655 1 55 . 1 1 10 10 TYR HD2 H 1 6.931 . . . . . . . . . . . 4655 1 56 . 1 1 10 10 TYR HE1 H 1 7.13 . . . . . . . . . . . 4655 1 57 . 1 1 10 10 TYR HE2 H 1 7.13 . . . . . . . . . . . 4655 1 58 . 1 1 11 11 PHE H H 1 8.16 . . . . . . . . . . . 4655 1 59 . 1 1 11 11 PHE HA H 1 4.57 . . . . . . . . . . . 4655 1 60 . 1 1 12 12 VAL H H 1 7.70 . . . . . . . . . . . 4655 1 61 . 1 1 12 12 VAL HA H 1 4.12 . . . . . . . . . . . 4655 1 62 . 1 1 12 12 VAL HB H 1 1.8 . . . . . . . . . . . 4655 1 63 . 1 1 12 12 VAL HG21 H 1 0.74 . . . . . . . . . . . 4655 1 64 . 1 1 12 12 VAL HG22 H 1 0.74 . . . . . . . . . . . 4655 1 65 . 1 1 12 12 VAL HG23 H 1 0.74 . . . . . . . . . . . 4655 1 66 . 1 1 13 13 PHE H H 1 8.005 . . . . . . . . . . . 4655 1 67 . 1 1 13 13 PHE HA H 1 4.59 . . . . . . . . . . . 4655 1 68 . 1 1 13 13 PHE HB2 H 1 2.75 . . . . . . . . . . . 4655 1 69 . 1 1 13 13 PHE HB3 H 1 2.98 . . . . . . . . . . . 4655 1 70 . 1 1 13 13 PHE HD1 H 1 7.185 . . . . . . . . . . . 4655 1 71 . 1 1 13 13 PHE HD2 H 1 7.185 . . . . . . . . . . . 4655 1 72 . 1 1 14 14 GLY H H 1 8.01 . . . . . . . . . . . 4655 1 73 . 1 1 14 14 GLY HA2 H 1 3.73 . . . . . . . . . . . 4655 1 74 . 1 1 14 14 GLY HA3 H 1 3.73 . . . . . . . . . . . 4655 1 75 . 1 1 15 15 PRO HA H 1 4.44 . . . . . . . . . . . 4655 1 76 . 1 1 15 15 PRO HB2 H 1 2.0 . . . . . . . . . . . 4655 1 77 . 1 1 15 15 PRO HB3 H 1 1.85 . . . . . . . . . . . 4655 1 78 . 1 1 15 15 PRO HG2 H 1 3.44 . . . . . . . . . . . 4655 1 79 . 1 1 15 15 PRO HG3 H 1 3.44 . . . . . . . . . . . 4655 1 80 . 1 1 16 16 THR H H 1 7.85 . . . . . . . . . . . 4655 1 81 . 1 1 16 16 THR HA H 1 4.16 . . . . . . . . . . . 4655 1 82 . 1 1 16 16 THR HG21 H 1 1.04 . . . . . . . . . . . 4655 1 83 . 1 1 16 16 THR HG22 H 1 1.04 . . . . . . . . . . . 4655 1 84 . 1 1 16 16 THR HG23 H 1 1.04 . . . . . . . . . . . 4655 1 85 . 1 1 17 17 GLY H H 1 7.84 . . . . . . . . . . . 4655 1 86 . 1 1 17 17 GLY HA2 H 1 3.58 . . . . . . . . . . . 4655 1 87 . 1 1 17 17 GLY HA3 H 1 3.58 . . . . . . . . . . . 4655 1 88 . 1 1 18 18 CYS H H 1 8.19 . . . . . . . . . . . 4655 1 89 . 1 1 18 18 CYS HB2 H 1 2.77 . . . . . . . . . . . 4655 1 90 . 1 1 18 18 CYS HB3 H 1 3.04 . . . . . . . . . . . 4655 1 91 . 1 1 19 19 ASN H H 1 8.25 . . . . . . . . . . . 4655 1 92 . 1 1 19 19 ASN HA H 1 4.53 . . . . . . . . . . . 4655 1 93 . 1 1 19 19 ASN HB2 H 1 2.41 . . . . . . . . . . . 4655 1 94 . 1 1 19 19 ASN HB3 H 1 2.56 . . . . . . . . . . . 4655 1 95 . 1 1 19 19 ASN HD21 H 1 6.872 . . . . . . . . . . . 4655 1 96 . 1 1 19 19 ASN HD22 H 1 7.36 . . . . . . . . . . . 4655 1 97 . 1 1 20 20 LEU H H 1 8.07 . . . . . . . . . . . 4655 1 98 . 1 1 20 20 LEU HA H 1 4.08 . . . . . . . . . . . 4655 1 99 . 1 1 21 21 GLU H H 1 7.66 . . . . . . . . . . . 4655 1 100 . 1 1 21 21 GLU HA H 1 4.165 . . . . . . . . . . . 4655 1 101 . 1 1 21 21 GLU HB2 H 1 1.88 . . . . . . . . . . . 4655 1 102 . 1 1 21 21 GLU HB3 H 1 1.74 . . . . . . . . . . . 4655 1 103 . 1 1 21 21 GLU HG2 H 1 2.20 . . . . . . . . . . . 4655 1 104 . 1 1 21 21 GLU HG3 H 1 2.20 . . . . . . . . . . . 4655 1 105 . 1 1 22 22 GLY H H 1 7.95 . . . . . . . . . . . 4655 1 106 . 1 1 22 22 GLY HA2 H 1 3.59 . . . . . . . . . . . 4655 1 107 . 1 1 22 22 GLY HA3 H 1 3.59 . . . . . . . . . . . 4655 1 108 . 1 1 23 23 PHE H H 1 7.875 . . . . . . . . . . . 4655 1 109 . 1 1 23 23 PHE HA H 1 4.46 . . . . . . . . . . . 4655 1 110 . 1 1 23 23 PHE HB2 H 1 2.92 . . . . . . . . . . . 4655 1 111 . 1 1 23 23 PHE HB3 H 1 2.67 . . . . . . . . . . . 4655 1 112 . 1 1 23 23 PHE HD1 H 1 7.135 . . . . . . . . . . . 4655 1 113 . 1 1 23 23 PHE HD2 H 1 7.135 . . . . . . . . . . . 4655 1 114 . 1 1 23 23 PHE HE1 H 1 6.97 . . . . . . . . . . . 4655 1 115 . 1 1 23 23 PHE HE2 H 1 6.97 . . . . . . . . . . . 4655 1 116 . 1 1 24 24 PHE H H 1 8.12 . . . . . . . . . . . 4655 1 117 . 1 1 24 24 PHE HA H 1 4.49 . . . . . . . . . . . 4655 1 118 . 1 1 24 24 PHE HB2 H 1 3.0 . . . . . . . . . . . 4655 1 119 . 1 1 24 24 PHE HB3 H 1 2.78 . . . . . . . . . . . 4655 1 120 . 1 1 24 24 PHE HD1 H 1 7.2 . . . . . . . . . . . 4655 1 121 . 1 1 24 24 PHE HD2 H 1 7.2 . . . . . . . . . . . 4655 1 122 . 1 1 25 25 ALA H H 1 8.105 . . . . . . . . . . . 4655 1 123 . 1 1 25 25 ALA HA H 1 4.38 . . . . . . . . . . . 4655 1 124 . 1 1 25 25 ALA HB1 H 1 1.21 . . . . . . . . . . . 4655 1 125 . 1 1 25 25 ALA HB2 H 1 1.21 . . . . . . . . . . . 4655 1 126 . 1 1 25 25 ALA HB3 H 1 1.21 . . . . . . . . . . . 4655 1 127 . 1 1 26 26 THR H H 1 7.71 . . . . . . . . . . . 4655 1 128 . 1 1 26 26 THR HA H 1 4.21 . . . . . . . . . . . 4655 1 129 . 1 1 26 26 THR HB H 1 3.99 . . . . . . . . . . . 4655 1 130 . 1 1 26 26 THR HG21 H 1 1.02 . . . . . . . . . . . 4655 1 131 . 1 1 26 26 THR HG22 H 1 1.02 . . . . . . . . . . . 4655 1 132 . 1 1 26 26 THR HG23 H 1 1.02 . . . . . . . . . . . 4655 1 133 . 1 1 27 27 LEU H H 1 7.814 . . . . . . . . . . . 4655 1 134 . 1 1 27 27 LEU HA H 1 4.28 . . . . . . . . . . . 4655 1 135 . 1 1 27 27 LEU HB2 H 1 1.47 . . . . . . . . . . . 4655 1 136 . 1 1 27 27 LEU HB3 H 1 1.47 . . . . . . . . . . . 4655 1 137 . 1 1 27 27 LEU HG H 1 0.8 . . . . . . . . . . . 4655 1 138 . 1 1 28 28 GLY H H 1 8.105 . . . . . . . . . . . 4655 1 139 . 1 1 28 28 GLY HA2 H 1 3.67 . . . . . . . . . . . 4655 1 140 . 1 1 28 28 GLY HA3 H 1 3.67 . . . . . . . . . . . 4655 1 141 . 1 1 29 29 GLY H H 1 7.94 . . . . . . . . . . . 4655 1 142 . 1 1 29 29 GLY HA2 H 1 3.74 . . . . . . . . . . . 4655 1 143 . 1 1 29 29 GLY HA3 H 1 3.74 . . . . . . . . . . . 4655 1 144 . 1 1 30 30 GLU H H 1 7.91 . . . . . . . . . . . 4655 1 145 . 1 1 30 30 GLU HA H 1 4.60 . . . . . . . . . . . 4655 1 146 . 1 1 30 30 GLU HB2 H 1 1.97 . . . . . . . . . . . 4655 1 147 . 1 1 30 30 GLU HB3 H 1 1.86 . . . . . . . . . . . 4655 1 148 . 1 1 30 30 GLU HG2 H 1 2.17 . . . . . . . . . . . 4655 1 149 . 1 1 30 30 GLU HG3 H 1 2.17 . . . . . . . . . . . 4655 1 150 . 1 1 31 31 ILE H H 1 7.85 . . . . . . . . . . . 4655 1 151 . 1 1 31 31 ILE HA H 1 4.27 . . . . . . . . . . . 4655 1 152 . 1 1 31 31 ILE HB H 1 1.75 . . . . . . . . . . . 4655 1 153 . 1 1 31 31 ILE HG12 H 1 1.35 . . . . . . . . . . . 4655 1 154 . 1 1 31 31 ILE HG13 H 1 1.0 . . . . . . . . . . . 4655 1 155 . 1 1 31 31 ILE HD11 H 1 2.82 . . . . . . . . . . . 4655 1 156 . 1 1 31 31 ILE HD12 H 1 2.82 . . . . . . . . . . . 4655 1 157 . 1 1 31 31 ILE HD13 H 1 2.82 . . . . . . . . . . . 4655 1 stop_ save_