################################### # 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 6063 _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 . 6063 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 2 2 TYR H H 1 8.39 . . . . . . . . . . . 6063 1 2 . 1 1 2 2 TYR HA H 1 4.35 . . . . . . . . . . . 6063 1 3 . 1 1 2 2 TYR HB2 H 1 2.77 . . . . . . . . . . . 6063 1 4 . 1 1 2 2 TYR HD1 H 1 6.84 . . . . . . . . . . . 6063 1 5 . 1 1 2 2 TYR HE1 H 1 6.91 . . . . . . . . . . . 6063 1 6 . 1 1 3 3 LYS H H 1 8.00 . . . . . . . . . . . 6063 1 7 . 1 1 3 3 LYS HA H 1 4.16 . . . . . . . . . . . 6063 1 8 . 1 1 3 3 LYS HB2 H 1 1.40 . . . . . . . . . . . 6063 1 9 . 1 1 4 4 PHE H H 1 8.31 . . . . . . . . . . . 6063 1 10 . 1 1 4 4 PHE HA H 1 4.78 . . . . . . . . . . . 6063 1 11 . 1 1 4 4 PHE HB2 H 1 2.934 . . . . . . . . . . . 6063 1 12 . 1 1 4 4 PHE HB3 H 1 3.12 . . . . . . . . . . . 6063 1 13 . 1 1 4 4 PHE HD1 H 1 7.14 . . . . . . . . . . . 6063 1 14 . 1 1 4 4 PHE HE1 H 1 7.4 . . . . . . . . . . . 6063 1 15 . 1 1 5 5 ALA H H 1 8.79 . . . . . . . . . . . 6063 1 16 . 1 1 5 5 ALA HA H 1 4.82 . . . . . . . . . . . 6063 1 17 . 1 1 5 5 ALA HB1 H 1 1.41 . . . . . . . . . . . 6063 1 18 . 1 1 5 5 ALA HB2 H 1 1.41 . . . . . . . . . . . 6063 1 19 . 1 1 5 5 ALA HB3 H 1 1.41 . . . . . . . . . . . 6063 1 20 . 1 1 6 6 CYS H H 1 8.51 . . . . . . . . . . . 6063 1 21 . 1 1 6 6 CYS HA H 1 4.82 . . . . . . . . . . . 6063 1 22 . 1 1 6 6 CYS HB2 H 1 2.831 . . . . . . . . . . . 6063 1 23 . 1 1 6 6 CYS HB3 H 1 3.79 . . . . . . . . . . . 6063 1 24 . 1 1 7 7 PRO HA H 1 4.70 . . . . . . . . . . . 6063 1 25 . 1 1 7 7 PRO HB2 H 1 2.41 . . . . . . . . . . . 6063 1 26 . 1 1 7 7 PRO HD2 H 1 4.07 . . . . . . . . . . . 6063 1 27 . 1 1 7 7 PRO HD3 H 1 4.57 . . . . . . . . . . . 6063 1 28 . 1 1 8 8 GLU H H 1 9.71 . . . . . . . . . . . 6063 1 29 . 1 1 8 8 GLU HA H 1 4.50 . . . . . . . . . . . 6063 1 30 . 1 1 8 8 GLU HB2 H 1 1.65 . . . . . . . . . . . 6063 1 31 . 1 1 8 8 GLU HB3 H 1 0.98 . . . . . . . . . . . 6063 1 32 . 1 1 8 8 GLU HG2 H 1 1.93 . . . . . . . . . . . 6063 1 33 . 1 1 9 9 CYS H H 1 8.26 . . . . . . . . . . . 6063 1 34 . 1 1 9 9 CYS HA H 1 5.14 . . . . . . . . . . . 6063 1 35 . 1 1 9 9 CYS HB2 H 1 3.05 . . . . . . . . . . . 6063 1 36 . 1 1 9 9 CYS HB3 H 1 3.51 . . . . . . . . . . . 6063 1 37 . 1 1 10 10 PRO HA H 1 4.63 . . . . . . . . . . . 6063 1 38 . 1 1 10 10 PRO HB2 H 1 2.38 . . . . . . . . . . . 6063 1 39 . 1 1 11 11 LYS H H 1 8.39 . . . . . . . . . . . 6063 1 40 . 1 1 11 11 LYS HA H 1 3.90 . . . . . . . . . . . 6063 1 41 . 1 1 11 11 LYS HB2 H 1 1.40 . . . . . . . . . . . 6063 1 42 . 1 1 11 11 LYS HB3 H 1 1.51 . . . . . . . . . . . 6063 1 43 . 1 1 12 12 ARG H H 1 7.60 . . . . . . . . . . . 6063 1 44 . 1 1 12 12 ARG HA H 1 5.04 . . . . . . . . . . . 6063 1 45 . 1 1 12 12 ARG HB2 H 1 1.36 . . . . . . . . . . . 6063 1 46 . 1 1 12 12 ARG HB3 H 1 1.70 . . . . . . . . . . . 6063 1 47 . 1 1 12 12 ARG HD2 H 1 2.88 . . . . . . . . . . . 6063 1 48 . 1 1 13 13 PHE H H 1 8.96 . . . . . . . . . . . 6063 1 49 . 1 1 13 13 PHE HA H 1 5.05 . . . . . . . . . . . 6063 1 50 . 1 1 13 13 PHE HB2 H 1 3.66 . . . . . . . . . . . 6063 1 51 . 1 1 13 13 PHE HB3 H 1 2.85 . . . . . . . . . . . 6063 1 52 . 1 1 13 13 PHE HD1 H 1 7.32 . . . . . . . . . . . 6063 1 53 . 1 1 13 13 PHE HE1 H 1 6.92 . . . . . . . . . . . 6063 1 54 . 1 1 13 13 PHE HZ H 1 6.19 . . . . . . . . . . . 6063 1 55 . 1 1 14 14 MET H H 1 9.80 . . . . . . . . . . . 6063 1 56 . 1 1 14 14 MET HA H 1 4.87 . . . . . . . . . . . 6063 1 57 . 1 1 14 14 MET HB2 H 1 2.07 . . . . . . . . . . . 6063 1 58 . 1 1 15 15 ARG H H 1 7.26 . . . . . . . . . . . 6063 1 59 . 1 1 15 15 ARG HA H 1 4.66 . . . . . . . . . . . 6063 1 60 . 1 1 15 15 ARG HB2 H 1 0.91 . . . . . . . . . . . 6063 1 61 . 1 1 15 15 ARG HB3 H 1 1.90 . . . . . . . . . . . 6063 1 62 . 1 1 16 16 SER H H 1 8.59 . . . . . . . . . . . 6063 1 63 . 1 1 16 16 SER HA H 1 3.05 . . . . . . . . . . . 6063 1 64 . 1 1 16 16 SER HB2 H 1 3.54 . . . . . . . . . . . 6063 1 65 . 1 1 16 16 SER HB3 H 1 3.275 . . . . . . . . . . . 6063 1 66 . 1 1 17 17 ASP H H 1 8.70 . . . . . . . . . . . 6063 1 67 . 1 1 17 17 ASP HA H 1 4.37 . . . . . . . . . . . 6063 1 68 . 1 1 17 17 ASP HB2 H 1 2.70 . . . . . . . . . . . 6063 1 69 . 1 1 17 17 ASP HB3 H 1 2.61 . . . . . . . . . . . 6063 1 70 . 1 1 18 18 HIS H H 1 7.11 . . . . . . . . . . . 6063 1 71 . 1 1 18 18 HIS HA H 1 4.37 . . . . . . . . . . . 6063 1 72 . 1 1 18 18 HIS HB2 H 1 3.19 . . . . . . . . . . . 6063 1 73 . 1 1 18 18 HIS HB3 H 1 3.33 . . . . . . . . . . . 6063 1 74 . 1 1 18 18 HIS HD2 H 1 6.89 . . . . . . . . . . . 6063 1 75 . 1 1 18 18 HIS HE1 H 1 7.91 . . . . . . . . . . . 6063 1 76 . 1 1 19 19 LEU H H 1 7.02 . . . . . . . . . . . 6063 1 77 . 1 1 19 19 LEU HA H 1 3.34 . . . . . . . . . . . 6063 1 78 . 1 1 19 19 LEU HB2 H 1 1.99 . . . . . . . . . . . 6063 1 79 . 1 1 19 19 LEU HG H 1 1.68 . . . . . . . . . . . 6063 1 80 . 1 1 19 19 LEU HD21 H 1 1.27 . . . . . . . . . . . 6063 1 81 . 1 1 19 19 LEU HD22 H 1 1.27 . . . . . . . . . . . 6063 1 82 . 1 1 19 19 LEU HD23 H 1 1.27 . . . . . . . . . . . 6063 1 83 . 1 1 19 19 LEU HD11 H 1 1.11 . . . . . . . . . . . 6063 1 84 . 1 1 19 19 LEU HD12 H 1 1.11 . . . . . . . . . . . 6063 1 85 . 1 1 19 19 LEU HD13 H 1 1.11 . . . . . . . . . . . 6063 1 86 . 1 1 20 20 SER H H 1 8.30 . . . . . . . . . . . 6063 1 87 . 1 1 20 20 SER HA H 1 4.08 . . . . . . . . . . . 6063 1 88 . 1 1 20 20 SER HB2 H 1 3.926 . . . . . . . . . . . 6063 1 89 . 1 1 20 20 SER HB3 H 1 4.386 . . . . . . . . . . . 6063 1 90 . 1 1 21 21 LYS H H 1 7.47 . . . . . . . . . . . 6063 1 91 . 1 1 21 21 LYS HA H 1 4.12 . . . . . . . . . . . 6063 1 92 . 1 1 21 21 LYS HB2 H 1 1.85 . . . . . . . . . . . 6063 1 93 . 1 1 22 22 HIS H H 1 7.52 . . . . . . . . . . . 6063 1 94 . 1 1 22 22 HIS HA H 1 4.23 . . . . . . . . . . . 6063 1 95 . 1 1 22 22 HIS HB2 H 1 2.89 . . . . . . . . . . . 6063 1 96 . 1 1 22 22 HIS HB3 H 1 3.24 . . . . . . . . . . . 6063 1 97 . 1 1 22 22 HIS HD2 H 1 7.38 . . . . . . . . . . . 6063 1 98 . 1 1 22 22 HIS HE1 H 1 7.92 . . . . . . . . . . . 6063 1 99 . 1 1 23 23 ILE H H 1 8.60 . . . . . . . . . . . 6063 1 100 . 1 1 23 23 ILE HA H 1 3.73 . . . . . . . . . . . 6063 1 101 . 1 1 23 23 ILE HB H 1 2.074 . . . . . . . . . . . 6063 1 102 . 1 1 23 23 ILE HG12 H 1 1.935 . . . . . . . . . . . 6063 1 103 . 1 1 23 23 ILE HG13 H 1 1.53 . . . . . . . . . . . 6063 1 104 . 1 1 23 23 ILE HG21 H 1 1.11 . . . . . . . . . . . 6063 1 105 . 1 1 23 23 ILE HG22 H 1 1.11 . . . . . . . . . . . 6063 1 106 . 1 1 23 23 ILE HG23 H 1 1.11 . . . . . . . . . . . 6063 1 107 . 1 1 23 23 ILE HD11 H 1 1.03 . . . . . . . . . . . 6063 1 108 . 1 1 23 23 ILE HD12 H 1 1.03 . . . . . . . . . . . 6063 1 109 . 1 1 23 23 ILE HD13 H 1 1.03 . . . . . . . . . . . 6063 1 110 . 1 1 24 24 THR H H 1 7.41 . . . . . . . . . . . 6063 1 111 . 1 1 24 24 THR HA H 1 4.07 . . . . . . . . . . . 6063 1 112 . 1 1 24 24 THR HB H 1 4.24 . . . . . . . . . . . 6063 1 113 . 1 1 24 24 THR HG21 H 1 1.33 . . . . . . . . . . . 6063 1 114 . 1 1 24 24 THR HG22 H 1 1.33 . . . . . . . . . . . 6063 1 115 . 1 1 24 24 THR HG23 H 1 1.33 . . . . . . . . . . . 6063 1 116 . 1 1 25 25 LEU H H 1 7.65 . . . . . . . . . . . 6063 1 117 . 1 1 25 25 LEU HA H 1 4.06 . . . . . . . . . . . 6063 1 118 . 1 1 25 25 LEU HB2 H 1 1.59 . . . . . . . . . . . 6063 1 119 . 1 1 25 25 LEU HD11 H 1 0.86 . . . . . . . . . . . 6063 1 120 . 1 1 25 25 LEU HD12 H 1 0.86 . . . . . . . . . . . 6063 1 121 . 1 1 25 25 LEU HD13 H 1 0.86 . . . . . . . . . . . 6063 1 122 . 1 1 25 25 LEU HD21 H 1 0.78 . . . . . . . . . . . 6063 1 123 . 1 1 25 25 LEU HD22 H 1 0.78 . . . . . . . . . . . 6063 1 124 . 1 1 25 25 LEU HD23 H 1 0.78 . . . . . . . . . . . 6063 1 125 . 1 1 26 26 HIS H H 1 7.39 . . . . . . . . . . . 6063 1 126 . 1 1 26 26 HIS HA H 1 4.45 . . . . . . . . . . . 6063 1 127 . 1 1 26 26 HIS HB2 H 1 3.33 . . . . . . . . . . . 6063 1 128 . 1 1 26 26 HIS HB3 H 1 3.22 . . . . . . . . . . . 6063 1 129 . 1 1 26 26 HIS HD2 H 1 6.54 . . . . . . . . . . . 6063 1 130 . 1 1 26 26 HIS HE1 H 1 7.96 . . . . . . . . . . . 6063 1 131 . 1 1 27 27 GLU H H 1 7.84 . . . . . . . . . . . 6063 1 132 . 1 1 27 27 GLU HA H 1 4.20 . . . . . . . . . . . 6063 1 133 . 1 1 27 27 GLU HB2 H 1 2.15 . . . . . . . . . . . 6063 1 134 . 1 1 27 27 GLU HG2 H 1 2.425 . . . . . . . . . . . 6063 1 135 . 1 1 27 27 GLU HG3 H 1 2.295 . . . . . . . . . . . 6063 1 136 . 1 1 28 28 LEU H H 1 8.16 . . . . . . . . . . . 6063 1 137 . 1 1 28 28 LEU HA H 1 4.28 . . . . . . . . . . . 6063 1 138 . 1 1 28 28 LEU HB2 H 1 1.75 . . . . . . . . . . . 6063 1 139 . 1 1 28 28 LEU HG H 1 1.60 . . . . . . . . . . . 6063 1 140 . 1 1 28 28 LEU HD11 H 1 0.85 . . . . . . . . . . . 6063 1 141 . 1 1 28 28 LEU HD12 H 1 0.85 . . . . . . . . . . . 6063 1 142 . 1 1 28 28 LEU HD13 H 1 0.85 . . . . . . . . . . . 6063 1 143 . 1 1 29 29 LEU H H 1 8.10 . . . . . . . . . . . 6063 1 144 . 1 1 29 29 LEU HA H 1 4.32 . . . . . . . . . . . 6063 1 145 . 1 1 29 29 LEU HB2 H 1 1.80 . . . . . . . . . . . 6063 1 146 . 1 1 29 29 LEU HG H 1 1.64 . . . . . . . . . . . 6063 1 147 . 1 1 29 29 LEU HD11 H 1 0.8 . . . . . . . . . . . 6063 1 148 . 1 1 29 29 LEU HD12 H 1 0.8 . . . . . . . . . . . 6063 1 149 . 1 1 29 29 LEU HD13 H 1 0.8 . . . . . . . . . . . 6063 1 150 . 1 1 30 30 GLY H H 1 8.18 . . . . . . . . . . . 6063 1 151 . 1 1 30 30 GLY HA2 H 1 4.00 . . . . . . . . . . . 6063 1 152 . 1 1 31 31 GLU H H 1 8.25 . . . . . . . . . . . 6063 1 153 . 1 1 31 31 GLU HA H 1 4.25 . . . . . . . . . . . 6063 1 154 . 1 1 31 31 GLU HB2 H 1 2.32 . . . . . . . . . . . 6063 1 155 . 1 1 32 32 GLU H H 1 8.51 . . . . . . . . . . . 6063 1 156 . 1 1 32 32 GLU HA H 1 4.25 . . . . . . . . . . . 6063 1 157 . 1 1 32 32 GLU HB2 H 1 2.04 . . . . . . . . . . . 6063 1 158 . 1 1 33 33 ARG H H 1 8.30 . . . . . . . . . . . 6063 1 159 . 1 1 33 33 ARG HA H 1 4.34 . . . . . . . . . . . 6063 1 160 . 1 1 33 33 ARG HB2 H 1 1.90 . . . . . . . . . . . 6063 1 161 . 1 1 33 33 ARG HD2 H 1 3.22 . . . . . . . . . . . 6063 1 162 . 1 1 34 34 ARG H H 1 8.25 . . . . . . . . . . . 6063 1 163 . 1 1 34 34 ARG HA H 1 4.32 . . . . . . . . . . . 6063 1 164 . 1 1 34 34 ARG HB2 H 1 1.90 . . . . . . . . . . . 6063 1 165 . 1 1 34 34 ARG HD2 H 1 3.22 . . . . . . . . . . . 6063 1 stop_ save_