################################### # 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 4591 _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 . 4591 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 ARG H H 1 8.27 . . . . . . . . . . . 4591 1 2 . 1 1 1 1 ARG HA H 1 4.23 . . . . . . . . . . . 4591 1 3 . 1 1 1 1 ARG HB2 H 1 1.74 . . . . . . . . . . . 4591 1 4 . 1 1 1 1 ARG HB3 H 1 1.74 . . . . . . . . . . . 4591 1 5 . 1 1 1 1 ARG HG2 H 1 1.61 . . . . . . . . . . . 4591 1 6 . 1 1 1 1 ARG HG3 H 1 1.61 . . . . . . . . . . . 4591 1 7 . 1 1 1 1 ARG HD2 H 1 3.17 . . . . . . . . . . . 4591 1 8 . 1 1 1 1 ARG HD3 H 1 3.17 . . . . . . . . . . . 4591 1 9 . 1 1 1 1 ARG HE H 1 7.16 . . . . . . . . . . . 4591 1 10 . 1 1 2 2 MET H H 1 8.40 . . . . . . . . . . . 4591 1 11 . 1 1 2 2 MET HA H 1 4.41 . . . . . . . . . . . 4591 1 12 . 1 1 2 2 MET HB2 H 1 1.99 . . . . . . . . . . . 4591 1 13 . 1 1 2 2 MET HB3 H 1 1.99 . . . . . . . . . . . 4591 1 14 . 1 1 2 2 MET HG2 H 1 2.50 . . . . . . . . . . . 4591 1 15 . 1 1 2 2 MET HG3 H 1 2.50 . . . . . . . . . . . 4591 1 16 . 1 1 3 3 LYS H H 1 8.28 . . . . . . . . . . . 4591 1 17 . 1 1 3 3 LYS HA H 1 4.27 . . . . . . . . . . . 4591 1 18 . 1 1 3 3 LYS HB2 H 1 1.72 . . . . . . . . . . . 4591 1 19 . 1 1 3 3 LYS HB3 H 1 1.72 . . . . . . . . . . . 4591 1 20 . 1 1 3 3 LYS HG2 H 1 1.39 . . . . . . . . . . . 4591 1 21 . 1 1 3 3 LYS HG3 H 1 1.39 . . . . . . . . . . . 4591 1 22 . 1 1 3 3 LYS HD2 H 1 1.72 . . . . . . . . . . . 4591 1 23 . 1 1 3 3 LYS HD3 H 1 1.72 . . . . . . . . . . . 4591 1 24 . 1 1 3 3 LYS HE2 H 1 2.96 . . . . . . . . . . . 4591 1 25 . 1 1 3 3 LYS HE3 H 1 2.96 . . . . . . . . . . . 4591 1 26 . 1 1 4 4 LYS H H 1 8.42 . . . . . . . . . . . 4591 1 27 . 1 1 4 4 LYS HA H 1 4.19 . . . . . . . . . . . 4591 1 28 . 1 1 4 4 LYS HB2 H 1 1.70 . . . . . . . . . . . 4591 1 29 . 1 1 4 4 LYS HB3 H 1 1.70 . . . . . . . . . . . 4591 1 30 . 1 1 4 4 LYS HG2 H 1 1.36 . . . . . . . . . . . 4591 1 31 . 1 1 4 4 LYS HG3 H 1 1.36 . . . . . . . . . . . 4591 1 32 . 1 1 4 4 LYS HD2 H 1 1.69 . . . . . . . . . . . 4591 1 33 . 1 1 4 4 LYS HD3 H 1 1.69 . . . . . . . . . . . 4591 1 34 . 1 1 4 4 LYS HE2 H 1 2.89 . . . . . . . . . . . 4591 1 35 . 1 1 4 4 LYS HE3 H 1 2.89 . . . . . . . . . . . 4591 1 36 . 1 1 5 5 LYS H H 1 8.18 . . . . . . . . . . . 4591 1 37 . 1 1 5 5 LYS HA H 1 4.19 . . . . . . . . . . . 4591 1 38 . 1 1 5 5 LYS HB2 H 1 1.70 . . . . . . . . . . . 4591 1 39 . 1 1 5 5 LYS HB3 H 1 1.70 . . . . . . . . . . . 4591 1 40 . 1 1 5 5 LYS HG2 H 1 1.39 . . . . . . . . . . . 4591 1 41 . 1 1 5 5 LYS HG3 H 1 1.39 . . . . . . . . . . . 4591 1 42 . 1 1 6 6 ASP H H 1 8.37 . . . . . . . . . . . 4591 1 43 . 1 1 6 6 ASP HA H 1 4.58 . . . . . . . . . . . 4591 1 44 . 1 1 6 6 ASP HB2 H 1 2.65 . . . . . . . . . . . 4591 1 45 . 1 1 6 6 ASP HB3 H 1 2.65 . . . . . . . . . . . 4591 1 46 . 1 1 7 7 GLU H H 1 8.36 . . . . . . . . . . . 4591 1 47 . 1 1 7 7 GLU HA H 1 4.26 . . . . . . . . . . . 4591 1 48 . 1 1 7 7 GLU HB2 H 1 1.91 . . . . . . . . . . . 4591 1 49 . 1 1 7 7 GLU HB3 H 1 1.91 . . . . . . . . . . . 4591 1 50 . 1 1 7 7 GLU HG2 H 1 2.24 . . . . . . . . . . . 4591 1 51 . 1 1 7 7 GLU HG3 H 1 2.24 . . . . . . . . . . . 4591 1 52 . 1 1 8 8 GLY H H 1 8.45 . . . . . . . . . . . 4591 1 53 . 1 1 8 8 GLY HA2 H 1 3.93 . . . . . . . . . . . 4591 1 54 . 1 1 8 8 GLY HA3 H 1 3.93 . . . . . . . . . . . 4591 1 55 . 1 1 9 9 SER H H 1 8.03 . . . . . . . . . . . 4591 1 56 . 1 1 9 9 SER HA H 1 4.38 . . . . . . . . . . . 4591 1 57 . 1 1 9 9 SER HB2 H 1 3.74 . . . . . . . . . . . 4591 1 58 . 1 1 9 9 SER HB3 H 1 3.74 . . . . . . . . . . . 4591 1 59 . 1 1 10 10 TYR H H 1 8.16 . . . . . . . . . . . 4591 1 60 . 1 1 10 10 TYR HA H 1 4.56 . . . . . . . . . . . 4591 1 61 . 1 1 10 10 TYR HB2 H 1 2.97 . . . . . . . . . . . 4591 1 62 . 1 1 10 10 TYR HB3 H 1 2.94 . . . . . . . . . . . 4591 1 63 . 1 1 10 10 TYR HD1 H 1 7.07 . . . . . . . . . . . 4591 1 64 . 1 1 10 10 TYR HD2 H 1 7.07 . . . . . . . . . . . 4591 1 65 . 1 1 10 10 TYR HE1 H 1 6.79 . . . . . . . . . . . 4591 1 66 . 1 1 10 10 TYR HE2 H 1 6.79 . . . . . . . . . . . 4591 1 67 . 1 1 11 11 ASP H H 1 7.95 . . . . . . . . . . . 4591 1 68 . 1 1 11 11 ASP HA H 1 4.45 . . . . . . . . . . . 4591 1 69 . 1 1 11 11 ASP HB2 H 1 2.54 . . . . . . . . . . . 4591 1 70 . 1 1 11 11 ASP HB3 H 1 2.66 . . . . . . . . . . . 4591 1 71 . 1 1 12 12 LEU H H 1 8.13 . . . . . . . . . . . 4591 1 72 . 1 1 12 12 LEU HA H 1 4.25 . . . . . . . . . . . 4591 1 73 . 1 1 12 12 LEU HB2 H 1 1.60 . . . . . . . . . . . 4591 1 74 . 1 1 12 12 LEU HB3 H 1 1.60 . . . . . . . . . . . 4591 1 75 . 1 1 12 12 LEU HG H 1 1.60 . . . . . . . . . . . 4591 1 76 . 1 1 12 12 LEU HD11 H 1 0.83 . . . . . . . . . . . 4591 1 77 . 1 1 12 12 LEU HD12 H 1 0.83 . . . . . . . . . . . 4591 1 78 . 1 1 12 12 LEU HD13 H 1 0.83 . . . . . . . . . . . 4591 1 79 . 1 1 12 12 LEU HD21 H 1 0.90 . . . . . . . . . . . 4591 1 80 . 1 1 12 12 LEU HD22 H 1 0.90 . . . . . . . . . . . 4591 1 81 . 1 1 12 12 LEU HD23 H 1 0.90 . . . . . . . . . . . 4591 1 82 . 1 1 13 13 GLY H H 1 8.41 . . . . . . . . . . . 4591 1 83 . 1 1 13 13 GLY HA2 H 1 3.89 . . . . . . . . . . . 4591 1 84 . 1 1 13 13 GLY HA3 H 1 3.89 . . . . . . . . . . . 4591 1 85 . 1 1 14 14 LYS H H 1 7.89 . . . . . . . . . . . 4591 1 86 . 1 1 14 14 LYS HA H 1 4.29 . . . . . . . . . . . 4591 1 87 . 1 1 14 14 LYS HB2 H 1 1.75 . . . . . . . . . . . 4591 1 88 . 1 1 14 14 LYS HB3 H 1 1.75 . . . . . . . . . . . 4591 1 89 . 1 1 14 14 LYS HG2 H 1 1.34 . . . . . . . . . . . 4591 1 90 . 1 1 14 14 LYS HG3 H 1 1.34 . . . . . . . . . . . 4591 1 91 . 1 1 14 14 LYS HD2 H 1 1.65 . . . . . . . . . . . 4591 1 92 . 1 1 14 14 LYS HD3 H 1 1.65 . . . . . . . . . . . 4591 1 93 . 1 1 14 14 LYS HE2 H 1 2.94 . . . . . . . . . . . 4591 1 94 . 1 1 14 14 LYS HE3 H 1 2.94 . . . . . . . . . . . 4591 1 95 . 1 1 15 15 LYS H H 1 8.18 . . . . . . . . . . . 4591 1 96 . 1 1 15 15 LYS HA H 1 4.56 . . . . . . . . . . . 4591 1 97 . 1 1 15 15 LYS HB2 H 1 1.70 . . . . . . . . . . . 4591 1 98 . 1 1 15 15 LYS HB3 H 1 1.70 . . . . . . . . . . . 4591 1 99 . 1 1 15 15 LYS HG2 H 1 1.39 . . . . . . . . . . . 4591 1 100 . 1 1 15 15 LYS HG3 H 1 1.39 . . . . . . . . . . . 4591 1 101 . 1 1 15 15 LYS HD2 H 1 1.69 . . . . . . . . . . . 4591 1 102 . 1 1 15 15 LYS HD3 H 1 1.69 . . . . . . . . . . . 4591 1 103 . 1 1 16 16 PRO HA H 1 4.33 . . . . . . . . . . . 4591 1 104 . 1 1 16 16 PRO HB2 H 1 2.12 . . . . . . . . . . . 4591 1 105 . 1 1 16 16 PRO HB3 H 1 1.68 . . . . . . . . . . . 4591 1 106 . 1 1 16 16 PRO HG2 H 1 1.95 . . . . . . . . . . . 4591 1 107 . 1 1 16 16 PRO HG3 H 1 1.95 . . . . . . . . . . . 4591 1 108 . 1 1 16 16 PRO HD2 H 1 3.52 . . . . . . . . . . . 4591 1 109 . 1 1 16 16 PRO HD3 H 1 3.75 . . . . . . . . . . . 4591 1 110 . 1 1 17 17 ILE H H 1 8.06 . . . . . . . . . . . 4591 1 111 . 1 1 17 17 ILE HA H 1 4.05 . . . . . . . . . . . 4591 1 112 . 1 1 17 17 ILE HB H 1 1.70 . . . . . . . . . . . 4591 1 113 . 1 1 17 17 ILE HG12 H 1 1.06 . . . . . . . . . . . 4591 1 114 . 1 1 17 17 ILE HG13 H 1 1.06 . . . . . . . . . . . 4591 1 115 . 1 1 17 17 ILE HG21 H 1 1.06 . . . . . . . . . . . 4591 1 116 . 1 1 17 17 ILE HG22 H 1 1.06 . . . . . . . . . . . 4591 1 117 . 1 1 17 17 ILE HG23 H 1 1.06 . . . . . . . . . . . 4591 1 118 . 1 1 17 17 ILE HD11 H 1 0.78 . . . . . . . . . . . 4591 1 119 . 1 1 17 17 ILE HD12 H 1 0.78 . . . . . . . . . . . 4591 1 120 . 1 1 17 17 ILE HD13 H 1 0.78 . . . . . . . . . . . 4591 1 121 . 1 1 18 18 TYR H H 1 8.19 . . . . . . . . . . . 4591 1 122 . 1 1 18 18 TYR HA H 1 4.56 . . . . . . . . . . . 4591 1 123 . 1 1 18 18 TYR HB2 H 1 2.85 . . . . . . . . . . . 4591 1 124 . 1 1 18 18 TYR HB3 H 1 2.94 . . . . . . . . . . . 4591 1 125 . 1 1 18 18 TYR HD1 H 1 7.07 . . . . . . . . . . . 4591 1 126 . 1 1 18 18 TYR HD2 H 1 7.07 . . . . . . . . . . . 4591 1 127 . 1 1 18 18 TYR HE1 H 1 6.79 . . . . . . . . . . . 4591 1 128 . 1 1 18 18 TYR HE2 H 1 6.79 . . . . . . . . . . . 4591 1 129 . 1 1 19 19 LYS H H 1 8.37 . . . . . . . . . . . 4591 1 130 . 1 1 19 19 LYS HA H 1 4.27 . . . . . . . . . . . 4591 1 131 . 1 1 19 19 LYS HB2 H 1 1.74 . . . . . . . . . . . 4591 1 132 . 1 1 19 19 LYS HB3 H 1 1.74 . . . . . . . . . . . 4591 1 133 . 1 1 19 19 LYS HG2 H 1 1.39 . . . . . . . . . . . 4591 1 134 . 1 1 19 19 LYS HG3 H 1 1.39 . . . . . . . . . . . 4591 1 135 . 1 1 19 19 LYS HD2 H 1 1.69 . . . . . . . . . . . 4591 1 136 . 1 1 19 19 LYS HD3 H 1 1.69 . . . . . . . . . . . 4591 1 137 . 1 1 19 19 LYS HE2 H 1 2.68 . . . . . . . . . . . 4591 1 138 . 1 1 19 19 LYS HE3 H 1 2.68 . . . . . . . . . . . 4591 1 139 . 1 1 20 20 LYS H H 1 8.13 . . . . . . . . . . . 4591 1 140 . 1 1 20 20 LYS HA H 1 4.26 . . . . . . . . . . . 4591 1 141 . 1 1 20 20 LYS HB2 H 1 1.62 . . . . . . . . . . . 4591 1 142 . 1 1 20 20 LYS HB3 H 1 1.62 . . . . . . . . . . . 4591 1 143 . 1 1 20 20 LYS HG2 H 1 1.32 . . . . . . . . . . . 4591 1 144 . 1 1 20 20 LYS HG3 H 1 1.32 . . . . . . . . . . . 4591 1 145 . 1 1 20 20 LYS HD2 H 1 1.62 . . . . . . . . . . . 4591 1 146 . 1 1 20 20 LYS HD3 H 1 1.62 . . . . . . . . . . . 4591 1 147 . 1 1 21 21 ALA H H 1 8.33 . . . . . . . . . . . 4591 1 148 . 1 1 21 21 ALA HA H 1 4.54 . . . . . . . . . . . 4591 1 149 . 1 1 21 21 ALA HB1 H 1 1.31 . . . . . . . . . . . 4591 1 150 . 1 1 21 21 ALA HB2 H 1 1.31 . . . . . . . . . . . 4591 1 151 . 1 1 21 21 ALA HB3 H 1 1.31 . . . . . . . . . . . 4591 1 152 . 1 1 22 22 PRO HA H 1 4.41 . . . . . . . . . . . 4591 1 153 . 1 1 22 22 PRO HB2 H 1 2.25 . . . . . . . . . . . 4591 1 154 . 1 1 22 22 PRO HB3 H 1 1.89 . . . . . . . . . . . 4591 1 155 . 1 1 22 22 PRO HG2 H 1 1.98 . . . . . . . . . . . 4591 1 156 . 1 1 22 22 PRO HG3 H 1 1.98 . . . . . . . . . . . 4591 1 157 . 1 1 22 22 PRO HD2 H 1 3.58 . . . . . . . . . . . 4591 1 158 . 1 1 22 22 PRO HD3 H 1 3.70 . . . . . . . . . . . 4591 1 159 . 1 1 23 23 THR H H 1 8.13 . . . . . . . . . . . 4591 1 160 . 1 1 23 23 THR HA H 1 4.27 . . . . . . . . . . . 4591 1 161 . 1 1 23 23 THR HB H 1 4.27 . . . . . . . . . . . 4591 1 162 . 1 1 23 23 THR HG21 H 1 1.16 . . . . . . . . . . . 4591 1 163 . 1 1 23 23 THR HG22 H 1 1.16 . . . . . . . . . . . 4591 1 164 . 1 1 23 23 THR HG23 H 1 1.16 . . . . . . . . . . . 4591 1 165 . 1 1 24 24 ASN H H 1 8.39 . . . . . . . . . . . 4591 1 166 . 1 1 24 24 ASN HA H 1 4.66 . . . . . . . . . . . 4591 1 167 . 1 1 24 24 ASN HB2 H 1 2.75 . . . . . . . . . . . 4591 1 168 . 1 1 24 24 ASN HB3 H 1 2.75 . . . . . . . . . . . 4591 1 169 . 1 1 25 25 GLU H H 1 8.31 . . . . . . . . . . . 4591 1 170 . 1 1 25 25 GLU HA H 1 4.16 . . . . . . . . . . . 4591 1 171 . 1 1 25 25 GLU HB2 H 1 1.78 . . . . . . . . . . . 4591 1 172 . 1 1 25 25 GLU HB3 H 1 1.78 . . . . . . . . . . . 4591 1 173 . 1 1 25 25 GLU HG2 H 1 2.06 . . . . . . . . . . . 4591 1 174 . 1 1 25 25 GLU HG3 H 1 2.06 . . . . . . . . . . . 4591 1 175 . 1 1 26 26 PHE H H 1 8.13 . . . . . . . . . . . 4591 1 176 . 1 1 26 26 PHE HA H 1 4.25 . . . . . . . . . . . 4591 1 177 . 1 1 26 26 PHE HB2 H 1 2.87 . . . . . . . . . . . 4591 1 178 . 1 1 26 26 PHE HB3 H 1 3.03 . . . . . . . . . . . 4591 1 179 . 1 1 26 26 PHE HD1 H 1 6.79 . . . . . . . . . . . 4591 1 180 . 1 1 26 26 PHE HD2 H 1 6.79 . . . . . . . . . . . 4591 1 181 . 1 1 26 26 PHE HE1 H 1 7.10 . . . . . . . . . . . 4591 1 182 . 1 1 26 26 PHE HE2 H 1 7.10 . . . . . . . . . . . 4591 1 183 . 1 1 27 27 TYR H H 1 7.94 . . . . . . . . . . . 4591 1 184 . 1 1 27 27 TYR HA H 1 4.53 . . . . . . . . . . . 4591 1 185 . 1 1 27 27 TYR HB2 H 1 2.91 . . . . . . . . . . . 4591 1 186 . 1 1 27 27 TYR HB3 H 1 2.91 . . . . . . . . . . . 4591 1 187 . 1 1 27 27 TYR HD1 H 1 7.27 . . . . . . . . . . . 4591 1 188 . 1 1 27 27 TYR HD2 H 1 7.27 . . . . . . . . . . . 4591 1 189 . 1 1 27 27 TYR HE1 H 1 7.12 . . . . . . . . . . . 4591 1 190 . 1 1 27 27 TYR HE2 H 1 7.12 . . . . . . . . . . . 4591 1 191 . 1 1 28 28 ALA H H 1 7.67 . . . . . . . . . . . 4591 1 192 . 1 1 28 28 ALA HA H 1 4.11 . . . . . . . . . . . 4591 1 193 . 1 1 28 28 ALA HB1 H 1 1.29 . . . . . . . . . . . 4591 1 194 . 1 1 28 28 ALA HB2 H 1 1.29 . . . . . . . . . . . 4591 1 195 . 1 1 28 28 ALA HB3 H 1 1.29 . . . . . . . . . . . 4591 1 stop_ save_