################################### # 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 5525 _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_reference _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 . 5525 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 5 5 THR CA C 13 61.63 . . . . . . . . . . . 5525 1 2 . 1 1 5 5 THR CB C 13 69.68 . . . . . . . . . . . 5525 1 3 . 1 1 6 6 THR H H 1 8.20 . . . . . . . . . . . 5525 1 4 . 1 1 6 6 THR HA H 1 4.39 . . . . . . . . . . . 5525 1 5 . 1 1 6 6 THR CA C 13 61.69 . . . . . . . . . . . 5525 1 6 . 1 1 6 6 THR CB C 13 69.70 . . . . . . . . . . . 5525 1 7 . 1 1 7 7 SER H H 1 8.39 . . . . . . . . . . . 5525 1 8 . 1 1 7 7 SER HA H 1 4.51 . . . . . . . . . . . 5525 1 9 . 1 1 7 7 SER HB2 H 1 4.65 . . . . . . . . . . . 5525 1 10 . 1 1 7 7 SER HB3 H 1 2.79 . . . . . . . . . . . 5525 1 11 . 1 1 7 7 SER CA C 13 58.42 . . . . . . . . . . . 5525 1 12 . 1 1 7 7 SER CB C 13 63.72 . . . . . . . . . . . 5525 1 13 . 1 1 8 8 SER H H 1 8.47 . . . . . . . . . . . 5525 1 14 . 1 1 8 8 SER HA H 1 4.42 . . . . . . . . . . . 5525 1 15 . 1 1 8 8 SER HB2 H 1 4.40 . . . . . . . . . . . 5525 1 16 . 1 1 8 8 SER HB3 H 1 3.89 . . . . . . . . . . . 5525 1 17 . 1 1 8 8 SER CA C 13 58.67 . . . . . . . . . . . 5525 1 18 . 1 1 8 8 SER CB C 13 63.49 . . . . . . . . . . . 5525 1 19 . 1 1 9 9 ARG H H 1 8.34 . . . . . . . . . . . 5525 1 20 . 1 1 9 9 ARG HA H 1 4.39 . . . . . . . . . . . 5525 1 21 . 1 1 9 9 ARG HB2 H 1 1.89 . . . . . . . . . . . 5525 1 22 . 1 1 9 9 ARG HB3 H 1 1.89 . . . . . . . . . . . 5525 1 23 . 1 1 9 9 ARG HG2 H 1 1.65 . . . . . . . . . . . 5525 1 24 . 1 1 9 9 ARG HD2 H 1 3.17 . . . . . . . . . . . 5525 1 25 . 1 1 9 9 ARG HE H 1 7.19 . . . . . . . . . . . 5525 1 26 . 1 1 9 9 ARG CA C 13 55.62 . . . . . . . . . . . 5525 1 27 . 1 1 9 9 ARG CB C 13 30.46 . . . . . . . . . . . 5525 1 28 . 1 1 10 10 TYR H H 1 7.90 . . . . . . . . . . . 5525 1 29 . 1 1 10 10 TYR HA H 1 4.40 . . . . . . . . . . . 5525 1 30 . 1 1 10 10 TYR HB2 H 1 2.84 . . . . . . . . . . . 5525 1 31 . 1 1 10 10 TYR HB3 H 1 3.02 . . . . . . . . . . . 5525 1 32 . 1 1 10 10 TYR HD1 H 1 7.02 . . . . . . . . . . . 5525 1 33 . 1 1 10 10 TYR HE1 H 1 6.73 . . . . . . . . . . . 5525 1 34 . 1 1 10 10 TYR CA C 13 58.80 . . . . . . . . . . . 5525 1 35 . 1 1 10 10 TYR CB C 13 39.13 . . . . . . . . . . . 5525 1 36 . 1 1 11 11 LYS H H 1 8.46 . . . . . . . . . . . 5525 1 37 . 1 1 11 11 LYS HA H 1 3.56 . . . . . . . . . . . 5525 1 38 . 1 1 11 11 LYS HB2 H 1 1.89 . . . . . . . . . . . 5525 1 39 . 1 1 11 11 LYS HB3 H 1 1.50 . . . . . . . . . . . 5525 1 40 . 1 1 11 11 LYS HG2 H 1 0.34 . . . . . . . . . . . 5525 1 41 . 1 1 11 11 LYS HG3 H 1 0.03 . . . . . . . . . . . 5525 1 42 . 1 1 11 11 LYS HD2 H 1 1.17 . . . . . . . . . . . 5525 1 43 . 1 1 11 11 LYS HD3 H 1 0.98 . . . . . . . . . . . 5525 1 44 . 1 1 11 11 LYS HE2 H 1 2.65 . . . . . . . . . . . 5525 1 45 . 1 1 11 11 LYS CA C 13 57.74 . . . . . . . . . . . 5525 1 46 . 1 1 11 11 LYS CB C 13 30.46 . . . . . . . . . . . 5525 1 47 . 1 1 12 12 THR H H 1 8.14 . . . . . . . . . . . 5525 1 48 . 1 1 12 12 THR HA H 1 4.60 . . . . . . . . . . . 5525 1 49 . 1 1 12 12 THR HB H 1 4.42 . . . . . . . . . . . 5525 1 50 . 1 1 12 12 THR HG21 H 1 1.12 . . . . . . . . . . . 5525 1 51 . 1 1 12 12 THR HG22 H 1 1.12 . . . . . . . . . . . 5525 1 52 . 1 1 12 12 THR HG23 H 1 1.12 . . . . . . . . . . . 5525 1 53 . 1 1 12 12 THR CA C 13 62.17 . . . . . . . . . . . 5525 1 54 . 1 1 12 12 THR CB C 13 69.99 . . . . . . . . . . . 5525 1 55 . 1 1 13 13 GLU H H 1 7.95 . . . . . . . . . . . 5525 1 56 . 1 1 13 13 GLU HA H 1 4.70 . . . . . . . . . . . 5525 1 57 . 1 1 13 13 GLU HB2 H 1 2.16 . . . . . . . . . . . 5525 1 58 . 1 1 13 13 GLU HB3 H 1 2.10 . . . . . . . . . . . 5525 1 59 . 1 1 13 13 GLU HG2 H 1 2.35 . . . . . . . . . . . 5525 1 60 . 1 1 13 13 GLU CA C 13 54.36 . . . . . . . . . . . 5525 1 61 . 1 1 13 13 GLU CB C 13 33.83 . . . . . . . . . . . 5525 1 62 . 1 1 14 14 LEU H H 1 9.05 . . . . . . . . . . . 5525 1 63 . 1 1 14 14 LEU HA H 1 4.40 . . . . . . . . . . . 5525 1 64 . 1 1 14 14 LEU HB2 H 1 1.73 . . . . . . . . . . . 5525 1 65 . 1 1 14 14 LEU HB3 H 1 1.73 . . . . . . . . . . . 5525 1 66 . 1 1 14 14 LEU HG H 1 1.41 . . . . . . . . . . . 5525 1 67 . 1 1 14 14 LEU HD11 H 1 0.74 . . . . . . . . . . . 5525 1 68 . 1 1 14 14 LEU HD12 H 1 0.74 . . . . . . . . . . . 5525 1 69 . 1 1 14 14 LEU HD13 H 1 0.74 . . . . . . . . . . . 5525 1 70 . 1 1 14 14 LEU HD21 H 1 0.76 . . . . . . . . . . . 5525 1 71 . 1 1 14 14 LEU HD22 H 1 0.76 . . . . . . . . . . . 5525 1 72 . 1 1 14 14 LEU HD23 H 1 0.76 . . . . . . . . . . . 5525 1 73 . 1 1 14 14 LEU CA C 13 55.43 . . . . . . . . . . . 5525 1 74 . 1 1 14 14 LEU CB C 13 42.99 . . . . . . . . . . . 5525 1 75 . 1 1 15 15 CYS H H 1 9.20 . . . . . . . . . . . 5525 1 76 . 1 1 15 15 CYS HA H 1 3.88 . . . . . . . . . . . 5525 1 77 . 1 1 15 15 CYS HB3 H 1 3.26 . . . . . . . . . . . 5525 1 78 . 1 1 15 15 CYS HB2 H 1 2.89 . . . . . . . . . . . 5525 1 79 . 1 1 15 15 CYS CA C 13 59.77 . . . . . . . . . . . 5525 1 80 . 1 1 15 15 CYS CB C 13 32.00 . . . . . . . . . . . 5525 1 81 . 1 1 16 16 ARG H H 1 8.94 . . . . . . . . . . . 5525 1 82 . 1 1 16 16 ARG HA H 1 4.06 . . . . . . . . . . . 5525 1 83 . 1 1 16 16 ARG HB2 H 1 1.68 . . . . . . . . . . . 5525 1 84 . 1 1 16 16 ARG HB3 H 1 1.87 . . . . . . . . . . . 5525 1 85 . 1 1 16 16 ARG HG2 H 1 1.59 . . . . . . . . . . . 5525 1 86 . 1 1 16 16 ARG HD2 H 1 3.19 . . . . . . . . . . . 5525 1 87 . 1 1 16 16 ARG HE H 1 7.34 . . . . . . . . . . . 5525 1 88 . 1 1 16 16 ARG CA C 13 59.76 . . . . . . . . . . . 5525 1 89 . 1 1 16 16 ARG CB C 13 29.78 . . . . . . . . . . . 5525 1 90 . 1 1 17 17 THR H H 1 8.26 . . . . . . . . . . . 5525 1 91 . 1 1 17 17 THR HA H 1 4.33 . . . . . . . . . . . 5525 1 92 . 1 1 17 17 THR HB H 1 4.18 . . . . . . . . . . . 5525 1 93 . 1 1 17 17 THR HG21 H 1 1.46 . . . . . . . . . . . 5525 1 94 . 1 1 17 17 THR HG22 H 1 1.46 . . . . . . . . . . . 5525 1 95 . 1 1 17 17 THR HG23 H 1 1.46 . . . . . . . . . . . 5525 1 96 . 1 1 17 17 THR CA C 13 65.94 . . . . . . . . . . . 5525 1 97 . 1 1 17 17 THR CB C 13 68.35 . . . . . . . . . . . 5525 1 98 . 1 1 18 18 TYR H H 1 8.86 . . . . . . . . . . . 5525 1 99 . 1 1 18 18 TYR HA H 1 3.80 . . . . . . . . . . . 5525 1 100 . 1 1 18 18 TYR HB3 H 1 2.87 . . . . . . . . . . . 5525 1 101 . 1 1 18 18 TYR HB2 H 1 3.08 . . . . . . . . . . . 5525 1 102 . 1 1 18 18 TYR HD1 H 1 6.61 . . . . . . . . . . . 5525 1 103 . 1 1 18 18 TYR HE1 H 1 6.60 . . . . . . . . . . . 5525 1 104 . 1 1 18 18 TYR CA C 13 62.37 . . . . . . . . . . . 5525 1 105 . 1 1 18 18 TYR CB C 13 37.78 . . . . . . . . . . . 5525 1 106 . 1 1 19 19 SER H H 1 8.49 . . . . . . . . . . . 5525 1 107 . 1 1 19 19 SER HA H 1 4.17 . . . . . . . . . . . 5525 1 108 . 1 1 19 19 SER HB2 H 1 4.02 . . . . . . . . . . . 5525 1 109 . 1 1 19 19 SER HB3 H 1 4.02 . . . . . . . . . . . 5525 1 110 . 1 1 19 19 SER CA C 13 62.08 . . . . . . . . . . . 5525 1 111 . 1 1 19 19 SER CB C 13 63.24 . . . . . . . . . . . 5525 1 112 . 1 1 20 20 GLU H H 1 8.02 . . . . . . . . . . . 5525 1 113 . 1 1 20 20 GLU HA H 1 4.23 . . . . . . . . . . . 5525 1 114 . 1 1 20 20 GLU HB2 H 1 2.05 . . . . . . . . . . . 5525 1 115 . 1 1 20 20 GLU HB3 H 1 2.11 . . . . . . . . . . . 5525 1 116 . 1 1 20 20 GLU HG2 H 1 2.31 . . . . . . . . . . . 5525 1 117 . 1 1 20 20 GLU HG3 H 1 2.49 . . . . . . . . . . . 5525 1 118 . 1 1 20 20 GLU CA C 13 58.22 . . . . . . . . . . . 5525 1 119 . 1 1 20 20 GLU CB C 13 30.74 . . . . . . . . . . . 5525 1 120 . 1 1 21 21 SER H H 1 8.30 . . . . . . . . . . . 5525 1 121 . 1 1 21 21 SER HA H 1 3.96 . . . . . . . . . . . 5525 1 122 . 1 1 21 21 SER HB2 H 1 3.89 . . . . . . . . . . . 5525 1 123 . 1 1 21 21 SER HB3 H 1 3.89 . . . . . . . . . . . 5525 1 124 . 1 1 21 21 SER CA C 13 58.61 . . . . . . . . . . . 5525 1 125 . 1 1 21 21 SER CB C 13 67.00 . . . . . . . . . . . 5525 1 126 . 1 1 22 22 GLY H H 1 8.25 . . . . . . . . . . . 5525 1 127 . 1 1 22 22 GLY HA3 H 1 3.83 . . . . . . . . . . . 5525 1 128 . 1 1 22 22 GLY HA2 H 1 2.87 . . . . . . . . . . . 5525 1 129 . 1 1 22 22 GLY CA C 13 45.31 . . . . . . . . . . . 5525 1 130 . 1 1 23 23 ARG H H 1 7.44 . . . . . . . . . . . 5525 1 131 . 1 1 23 23 ARG HA H 1 4.52 . . . . . . . . . . . 5525 1 132 . 1 1 23 23 ARG HB2 H 1 1.54 . . . . . . . . . . . 5525 1 133 . 1 1 23 23 ARG HB3 H 1 1.69 . . . . . . . . . . . 5525 1 134 . 1 1 23 23 ARG HG2 H 1 1.41 . . . . . . . . . . . 5525 1 135 . 1 1 23 23 ARG HD2 H 1 3.10 . . . . . . . . . . . 5525 1 136 . 1 1 23 23 ARG HE H 1 7.11 . . . . . . . . . . . 5525 1 137 . 1 1 23 23 ARG CA C 13 54.27 . . . . . . . . . . . 5525 1 138 . 1 1 23 23 ARG CB C 13 33.25 . . . . . . . . . . . 5525 1 139 . 1 1 24 24 CYS H H 1 8.36 . . . . . . . . . . . 5525 1 140 . 1 1 24 24 CYS HA H 1 4.42 . . . . . . . . . . . 5525 1 141 . 1 1 24 24 CYS HB2 H 1 2.93 . . . . . . . . . . . 5525 1 142 . 1 1 24 24 CYS HB3 H 1 2.64 . . . . . . . . . . . 5525 1 143 . 1 1 24 24 CYS CA C 13 59.38 . . . . . . . . . . . 5525 1 144 . 1 1 24 24 CYS CB C 13 32.29 . . . . . . . . . . . 5525 1 145 . 1 1 25 25 ARG H H 1 8.92 . . . . . . . . . . . 5525 1 146 . 1 1 25 25 ARG HA H 1 4.16 . . . . . . . . . . . 5525 1 147 . 1 1 25 25 ARG HB2 H 1 1.61 . . . . . . . . . . . 5525 1 148 . 1 1 25 25 ARG HB3 H 1 1.74 . . . . . . . . . . . 5525 1 149 . 1 1 25 25 ARG HG2 H 1 0.82 . . . . . . . . . . . 5525 1 150 . 1 1 25 25 ARG HG3 H 1 1.33 . . . . . . . . . . . 5525 1 151 . 1 1 25 25 ARG HD2 H 1 2.99 . . . . . . . . . . . 5525 1 152 . 1 1 25 25 ARG HE H 1 6.96 . . . . . . . . . . . 5525 1 153 . 1 1 25 25 ARG CA C 13 58.13 . . . . . . . . . . . 5525 1 154 . 1 1 25 25 ARG CB C 13 29.68 . . . . . . . . . . . 5525 1 155 . 1 1 26 26 TYR H H 1 8.78 . . . . . . . . . . . 5525 1 156 . 1 1 26 26 TYR HA H 1 4.55 . . . . . . . . . . . 5525 1 157 . 1 1 26 26 TYR HB2 H 1 2.98 . . . . . . . . . . . 5525 1 158 . 1 1 26 26 TYR HB3 H 1 3.06 . . . . . . . . . . . 5525 1 159 . 1 1 26 26 TYR HD1 H 1 7.39 . . . . . . . . . . . 5525 1 160 . 1 1 26 26 TYR HE1 H 1 6.95 . . . . . . . . . . . 5525 1 161 . 1 1 26 26 TYR CA C 13 59.26 . . . . . . . . . . . 5525 1 162 . 1 1 26 26 TYR CB C 13 37.97 . . . . . . . . . . . 5525 1 163 . 1 1 27 27 GLY H H 1 7.91 . . . . . . . . . . . 5525 1 164 . 1 1 27 27 GLY HA3 H 1 4.04 . . . . . . . . . . . 5525 1 165 . 1 1 27 27 GLY HA2 H 1 4.04 . . . . . . . . . . . 5525 1 166 . 1 1 27 27 GLY CA C 13 47.23 . . . . . . . . . . . 5525 1 167 . 1 1 28 28 ALA H H 1 9.10 . . . . . . . . . . . 5525 1 168 . 1 1 28 28 ALA HA H 1 4.28 . . . . . . . . . . . 5525 1 169 . 1 1 28 28 ALA HB1 H 1 1.53 . . . . . . . . . . . 5525 1 170 . 1 1 28 28 ALA HB2 H 1 1.53 . . . . . . . . . . . 5525 1 171 . 1 1 28 28 ALA HB3 H 1 1.53 . . . . . . . . . . . 5525 1 172 . 1 1 28 28 ALA CA C 13 55.88 . . . . . . . . . . . 5525 1 173 . 1 1 28 28 ALA CB C 13 18.79 . . . . . . . . . . . 5525 1 174 . 1 1 29 29 LYS H H 1 8.08 . . . . . . . . . . . 5525 1 175 . 1 1 29 29 LYS HA H 1 4.44 . . . . . . . . . . . 5525 1 176 . 1 1 29 29 LYS HB2 H 1 1.94 . . . . . . . . . . . 5525 1 177 . 1 1 29 29 LYS HB3 H 1 2.15 . . . . . . . . . . . 5525 1 178 . 1 1 29 29 LYS HG2 H 1 1.75 . . . . . . . . . . . 5525 1 179 . 1 1 29 29 LYS HG3 H 1 1.59 . . . . . . . . . . . 5525 1 180 . 1 1 29 29 LYS HD2 H 1 1.48 . . . . . . . . . . . 5525 1 181 . 1 1 29 29 LYS HE2 H 1 3.06 . . . . . . . . . . . 5525 1 182 . 1 1 29 29 LYS CA C 13 55.43 . . . . . . . . . . . 5525 1 183 . 1 1 29 29 LYS CB C 13 32.29 . . . . . . . . . . . 5525 1 184 . 1 1 30 30 CYS H H 1 7.44 . . . . . . . . . . . 5525 1 185 . 1 1 30 30 CYS HA H 1 3.81 . . . . . . . . . . . 5525 1 186 . 1 1 30 30 CYS HB2 H 1 3.06 . . . . . . . . . . . 5525 1 187 . 1 1 30 30 CYS HB3 H 1 2.59 . . . . . . . . . . . 5525 1 188 . 1 1 30 30 CYS CA C 13 61.89 . . . . . . . . . . . 5525 1 189 . 1 1 30 30 CYS CB C 13 31.13 . . . . . . . . . . . 5525 1 190 . 1 1 31 31 GLN H H 1 8.59 . . . . . . . . . . . 5525 1 191 . 1 1 31 31 GLN HA H 1 4.16 . . . . . . . . . . . 5525 1 192 . 1 1 31 31 GLN HB2 H 1 1.66 . . . . . . . . . . . 5525 1 193 . 1 1 31 31 GLN HB3 H 1 1.93 . . . . . . . . . . . 5525 1 194 . 1 1 31 31 GLN HG2 H 1 2.07 . . . . . . . . . . . 5525 1 195 . 1 1 31 31 GLN HG3 H 1 2.84 . . . . . . . . . . . 5525 1 196 . 1 1 31 31 GLN HE21 H 1 7.24 . . . . . . . . . . . 5525 1 197 . 1 1 31 31 GLN HE22 H 1 6.83 . . . . . . . . . . . 5525 1 198 . 1 1 31 31 GLN CA C 13 56.30 . . . . . . . . . . . 5525 1 199 . 1 1 31 31 GLN CB C 13 28.91 . . . . . . . . . . . 5525 1 200 . 1 1 32 32 PHE H H 1 9.27 . . . . . . . . . . . 5525 1 201 . 1 1 32 32 PHE HA H 1 4.90 . . . . . . . . . . . 5525 1 202 . 1 1 32 32 PHE HB2 H 1 3.12 . . . . . . . . . . . 5525 1 203 . 1 1 32 32 PHE HB3 H 1 3.24 . . . . . . . . . . . 5525 1 204 . 1 1 32 32 PHE HD1 H 1 7.38 . . . . . . . . . . . 5525 1 205 . 1 1 32 32 PHE HE1 H 1 7.32 . . . . . . . . . . . 5525 1 206 . 1 1 32 32 PHE HZ H 1 7.22 . . . . . . . . . . . 5525 1 207 . 1 1 32 32 PHE CA C 13 56.49 . . . . . . . . . . . 5525 1 208 . 1 1 32 32 PHE CB C 13 39.62 . . . . . . . . . . . 5525 1 209 . 1 1 33 33 ALA H H 1 9.22 . . . . . . . . . . . 5525 1 210 . 1 1 33 33 ALA HA H 1 3.94 . . . . . . . . . . . 5525 1 211 . 1 1 33 33 ALA HB1 H 1 1.18 . . . . . . . . . . . 5525 1 212 . 1 1 33 33 ALA HB2 H 1 1.18 . . . . . . . . . . . 5525 1 213 . 1 1 33 33 ALA HB3 H 1 1.18 . . . . . . . . . . . 5525 1 214 . 1 1 33 33 ALA CA C 13 52.34 . . . . . . . . . . . 5525 1 215 . 1 1 33 33 ALA CB C 13 19.37 . . . . . . . . . . . 5525 1 216 . 1 1 34 34 HIS H H 1 9.50 . . . . . . . . . . . 5525 1 217 . 1 1 34 34 HIS HA H 1 4.40 . . . . . . . . . . . 5525 1 218 . 1 1 34 34 HIS HB2 H 1 1.18 . . . . . . . . . . . 5525 1 219 . 1 1 34 34 HIS HB3 H 1 2.67 . . . . . . . . . . . 5525 1 220 . 1 1 34 34 HIS HD2 H 1 6.42 . . . . . . . . . . . 5525 1 221 . 1 1 34 34 HIS HE1 H 1 7.93 . . . . . . . . . . . 5525 1 222 . 1 1 34 34 HIS CA C 13 53.40 . . . . . . . . . . . 5525 1 223 . 1 1 34 34 HIS CB C 13 25.63 . . . . . . . . . . . 5525 1 224 . 1 1 35 35 GLY H H 1 7.66 . . . . . . . . . . . 5525 1 225 . 1 1 35 35 GLY HA2 H 1 4.43 . . . . . . . . . . . 5525 1 226 . 1 1 35 35 GLY HA3 H 1 3.93 . . . . . . . . . . . 5525 1 227 . 1 1 35 35 GLY CA C 13 43.57 . . . . . . . . . . . 5525 1 228 . 1 1 36 36 LEU H H 1 8.48 . . . . . . . . . . . 5525 1 229 . 1 1 36 36 LEU HA H 1 3.91 . . . . . . . . . . . 5525 1 230 . 1 1 36 36 LEU HB2 H 1 1.72 . . . . . . . . . . . 5525 1 231 . 1 1 36 36 LEU HB3 H 1 1.55 . . . . . . . . . . . 5525 1 232 . 1 1 36 36 LEU HG H 1 1.72 . . . . . . . . . . . 5525 1 233 . 1 1 36 36 LEU HD11 H 1 0.92 . . . . . . . . . . . 5525 1 234 . 1 1 36 36 LEU HD12 H 1 0.92 . . . . . . . . . . . 5525 1 235 . 1 1 36 36 LEU HD13 H 1 0.92 . . . . . . . . . . . 5525 1 236 . 1 1 36 36 LEU HD21 H 1 0.94 . . . . . . . . . . . 5525 1 237 . 1 1 36 36 LEU HD22 H 1 0.94 . . . . . . . . . . . 5525 1 238 . 1 1 36 36 LEU HD23 H 1 0.94 . . . . . . . . . . . 5525 1 239 . 1 1 36 36 LEU CA C 13 57.29 . . . . . . . . . . . 5525 1 240 . 1 1 36 36 LEU CB C 13 41.95 . . . . . . . . . . . 5525 1 241 . 1 1 37 37 GLY H H 1 8.68 . . . . . . . . . . . 5525 1 242 . 1 1 37 37 GLY HA2 H 1 3.84 . . . . . . . . . . . 5525 1 243 . 1 1 37 37 GLY HA3 H 1 3.89 . . . . . . . . . . . 5525 1 244 . 1 1 37 37 GLY CA C 13 46.37 . . . . . . . . . . . 5525 1 245 . 1 1 38 38 GLU H H 1 7.23 . . . . . . . . . . . 5525 1 246 . 1 1 38 38 GLU HA H 1 4.32 . . . . . . . . . . . 5525 1 247 . 1 1 38 38 GLU HB3 H 1 2.12 . . . . . . . . . . . 5525 1 248 . 1 1 38 38 GLU HB2 H 1 1.75 . . . . . . . . . . . 5525 1 249 . 1 1 38 38 GLU HG2 H 1 2.32 . . . . . . . . . . . 5525 1 250 . 1 1 38 38 GLU HG3 H 1 2.12 . . . . . . . . . . . 5525 1 251 . 1 1 38 38 GLU CA C 13 56.00 . . . . . . . . . . . 5525 1 252 . 1 1 38 38 GLU CB C 13 31.99 . . . . . . . . . . . 5525 1 253 . 1 1 39 39 LEU H H 1 7.19 . . . . . . . . . . . 5525 1 254 . 1 1 39 39 LEU HA H 1 4.16 . . . . . . . . . . . 5525 1 255 . 1 1 39 39 LEU HB2 H 1 1.74 . . . . . . . . . . . 5525 1 256 . 1 1 39 39 LEU HB3 H 1 1.74 . . . . . . . . . . . 5525 1 257 . 1 1 39 39 LEU HG H 1 1.38 . . . . . . . . . . . 5525 1 258 . 1 1 39 39 LEU HD11 H 1 0.75 . . . . . . . . . . . 5525 1 259 . 1 1 39 39 LEU HD12 H 1 0.75 . . . . . . . . . . . 5525 1 260 . 1 1 39 39 LEU HD13 H 1 0.75 . . . . . . . . . . . 5525 1 261 . 1 1 39 39 LEU HD21 H 1 0.75 . . . . . . . . . . . 5525 1 262 . 1 1 39 39 LEU HD22 H 1 0.75 . . . . . . . . . . . 5525 1 263 . 1 1 39 39 LEU HD23 H 1 0.75 . . . . . . . . . . . 5525 1 264 . 1 1 39 39 LEU CA C 13 55.81 . . . . . . . . . . . 5525 1 265 . 1 1 39 39 LEU CB C 13 42.99 . . . . . . . . . . . 5525 1 266 . 1 1 40 40 ARG H H 1 8.59 . . . . . . . . . . . 5525 1 267 . 1 1 40 40 ARG HA H 1 4.34 . . . . . . . . . . . 5525 1 268 . 1 1 40 40 ARG HB2 H 1 1.76 . . . . . . . . . . . 5525 1 269 . 1 1 40 40 ARG HB3 H 1 1.76 . . . . . . . . . . . 5525 1 270 . 1 1 40 40 ARG HG2 H 1 1.59 . . . . . . . . . . . 5525 1 271 . 1 1 40 40 ARG HD2 H 1 3.18 . . . . . . . . . . . 5525 1 272 . 1 1 40 40 ARG HE H 1 7.31 . . . . . . . . . . . 5525 1 273 . 1 1 40 40 ARG CA C 13 55.71 . . . . . . . . . . . 5525 1 274 . 1 1 40 40 ARG CB C 13 30.84 . . . . . . . . . . . 5525 1 275 . 1 1 41 41 GLN H H 1 8.38 . . . . . . . . . . . 5525 1 276 . 1 1 41 41 GLN HA H 1 4.28 . . . . . . . . . . . 5525 1 277 . 1 1 41 41 GLN HB2 H 1 2.11 . . . . . . . . . . . 5525 1 278 . 1 1 41 41 GLN HB3 H 1 1.96 . . . . . . . . . . . 5525 1 279 . 1 1 41 41 GLN HG2 H 1 2.35 . . . . . . . . . . . 5525 1 280 . 1 1 41 41 GLN CA C 13 55.62 . . . . . . . . . . . 5525 1 281 . 1 1 41 41 GLN CB C 13 29.68 . . . . . . . . . . . 5525 1 282 . 1 1 42 42 ALA H H 1 8.49 . . . . . . . . . . . 5525 1 283 . 1 1 42 42 ALA HA H 1 4.28 . . . . . . . . . . . 5525 1 284 . 1 1 42 42 ALA HB1 H 1 1.40 . . . . . . . . . . . 5525 1 285 . 1 1 42 42 ALA HB2 H 1 1.40 . . . . . . . . . . . 5525 1 286 . 1 1 42 42 ALA HB3 H 1 1.40 . . . . . . . . . . . 5525 1 287 . 1 1 42 42 ALA CA C 13 52.92 . . . . . . . . . . . 5525 1 288 . 1 1 42 42 ALA CB C 13 19.46 . . . . . . . . . . . 5525 1 289 . 1 1 43 43 ASN HA H 1 4.24 . . . . . . . . . . . 5525 1 290 . 1 1 43 43 ASN HB2 H 1 1.70 . . . . . . . . . . . 5525 1 291 . 1 1 43 43 ASN HB3 H 1 1.34 . . . . . . . . . . . 5525 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 5525 _Assigned_chem_shift_list.ID 2 _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_reference _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 . 5525 2 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 8 8 SER HB3 H 1 3.94 . . . . . . . . . . . 5525 2 stop_ save_