################################### # 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_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2202 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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_one . 2202 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 LEU H H 1 8.22 . . 1 . . . . . . . . 2202 1 2 . 1 1 2 2 LEU HA H 1 4.1 . . 1 . . . . . . . . 2202 1 3 . 1 1 2 2 LEU HB2 H 1 1.5 . . 1 . . . . . . . . 2202 1 4 . 1 1 2 2 LEU HB3 H 1 1.5 . . 1 . . . . . . . . 2202 1 5 . 1 1 2 2 LEU HG H 1 1.37 . . 1 . . . . . . . . 2202 1 6 . 1 1 2 2 LEU HD11 H 1 .76 . . 2 . . . . . . . . 2202 1 7 . 1 1 2 2 LEU HD12 H 1 .76 . . 2 . . . . . . . . 2202 1 8 . 1 1 2 2 LEU HD13 H 1 .76 . . 2 . . . . . . . . 2202 1 9 . 1 1 2 2 LEU HD21 H 1 .82 . . 2 . . . . . . . . 2202 1 10 . 1 1 2 2 LEU HD22 H 1 .82 . . 2 . . . . . . . . 2202 1 11 . 1 1 2 2 LEU HD23 H 1 .82 . . 2 . . . . . . . . 2202 1 12 . 1 1 3 3 LYS H H 1 8.33 . . 1 . . . . . . . . 2202 1 13 . 1 1 3 3 LYS HA H 1 4.12 . . 1 . . . . . . . . 2202 1 14 . 1 1 3 3 LYS HB2 H 1 1.61 . . 1 . . . . . . . . 2202 1 15 . 1 1 3 3 LYS HB3 H 1 1.61 . . 1 . . . . . . . . 2202 1 16 . 1 1 3 3 LYS HG2 H 1 1.12 . . 2 . . . . . . . . 2202 1 17 . 1 1 3 3 LYS HG3 H 1 1.17 . . 2 . . . . . . . . 2202 1 18 . 1 1 3 3 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 2202 1 19 . 1 1 3 3 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 2202 1 20 . 1 1 3 3 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 2202 1 21 . 1 1 3 3 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 2202 1 22 . 1 1 4 4 TRP H H 1 7.9 . . 1 . . . . . . . . 2202 1 23 . 1 1 4 4 TRP HA H 1 4.3 . . 1 . . . . . . . . 2202 1 24 . 1 1 4 4 TRP HB2 H 1 3.19 . . 1 . . . . . . . . 2202 1 25 . 1 1 4 4 TRP HB3 H 1 3.19 . . 1 . . . . . . . . 2202 1 26 . 1 1 4 4 TRP HD1 H 1 7.23 . . 1 . . . . . . . . 2202 1 27 . 1 1 4 4 TRP HE1 H 1 10.24 . . 1 . . . . . . . . 2202 1 28 . 1 1 4 4 TRP HE3 H 1 7.3 . . 1 . . . . . . . . 2202 1 29 . 1 1 4 4 TRP HZ2 H 1 7.33 . . 1 . . . . . . . . 2202 1 30 . 1 1 4 4 TRP HZ3 H 1 6.75 . . 1 . . . . . . . . 2202 1 31 . 1 1 4 4 TRP HH2 H 1 6.94 . . 1 . . . . . . . . 2202 1 32 . 1 1 5 5 LYS H H 1 7.95 . . 1 . . . . . . . . 2202 1 33 . 1 1 5 5 LYS HA H 1 3.76 . . 1 . . . . . . . . 2202 1 34 . 1 1 5 5 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 35 . 1 1 5 5 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 36 . 1 1 5 5 LYS HG2 H 1 1.2 . . 2 . . . . . . . . 2202 1 37 . 1 1 5 5 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 2202 1 38 . 1 1 5 5 LYS HD2 H 1 1.6 . . 1 . . . . . . . . 2202 1 39 . 1 1 5 5 LYS HD3 H 1 1.6 . . 1 . . . . . . . . 2202 1 40 . 1 1 5 5 LYS HE2 H 1 2.9 . . 1 . . . . . . . . 2202 1 41 . 1 1 5 5 LYS HE3 H 1 2.9 . . 1 . . . . . . . . 2202 1 42 . 1 1 6 6 LYS H H 1 7.63 . . 1 . . . . . . . . 2202 1 43 . 1 1 6 6 LYS HA H 1 3.92 . . 1 . . . . . . . . 2202 1 44 . 1 1 6 6 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 2202 1 45 . 1 1 6 6 LYS HB3 H 1 1.74 . . 2 . . . . . . . . 2202 1 46 . 1 1 6 6 LYS HG2 H 1 1.3 . . 2 . . . . . . . . 2202 1 47 . 1 1 6 6 LYS HG3 H 1 1.47 . . 2 . . . . . . . . 2202 1 48 . 1 1 6 6 LYS HD2 H 1 1.58 . . 1 . . . . . . . . 2202 1 49 . 1 1 6 6 LYS HD3 H 1 1.58 . . 1 . . . . . . . . 2202 1 50 . 1 1 6 6 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 2202 1 51 . 1 1 6 6 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 2202 1 52 . 1 1 7 7 LEU H H 1 7.77 . . 1 . . . . . . . . 2202 1 53 . 1 1 7 7 LEU HA H 1 3.93 . . 1 . . . . . . . . 2202 1 54 . 1 1 7 7 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 55 . 1 1 7 7 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 56 . 1 1 7 7 LEU HG H 1 1.52 . . 1 . . . . . . . . 2202 1 57 . 1 1 7 7 LEU HD11 H 1 .7 . . 2 . . . . . . . . 2202 1 58 . 1 1 7 7 LEU HD12 H 1 .7 . . 2 . . . . . . . . 2202 1 59 . 1 1 7 7 LEU HD13 H 1 .7 . . 2 . . . . . . . . 2202 1 60 . 1 1 7 7 LEU HD21 H 1 .77 . . 2 . . . . . . . . 2202 1 61 . 1 1 7 7 LEU HD22 H 1 .77 . . 2 . . . . . . . . 2202 1 62 . 1 1 7 7 LEU HD23 H 1 .77 . . 2 . . . . . . . . 2202 1 63 . 1 1 8 8 LEU H H 1 8.19 . . 1 . . . . . . . . 2202 1 64 . 1 1 8 8 LEU HA H 1 3.77 . . 1 . . . . . . . . 2202 1 65 . 1 1 8 8 LEU HB2 H 1 1.55 . . 1 . . . . . . . . 2202 1 66 . 1 1 8 8 LEU HB3 H 1 1.55 . . 1 . . . . . . . . 2202 1 67 . 1 1 8 8 LEU HG H 1 1.51 . . 1 . . . . . . . . 2202 1 68 . 1 1 8 8 LEU HD11 H 1 .72 . . 2 . . . . . . . . 2202 1 69 . 1 1 8 8 LEU HD12 H 1 .72 . . 2 . . . . . . . . 2202 1 70 . 1 1 8 8 LEU HD13 H 1 .72 . . 2 . . . . . . . . 2202 1 71 . 1 1 8 8 LEU HD21 H 1 .76 . . 2 . . . . . . . . 2202 1 72 . 1 1 8 8 LEU HD22 H 1 .76 . . 2 . . . . . . . . 2202 1 73 . 1 1 8 8 LEU HD23 H 1 .76 . . 2 . . . . . . . . 2202 1 74 . 1 1 9 9 LYS H H 1 7.55 . . 1 . . . . . . . . 2202 1 75 . 1 1 9 9 LYS HA H 1 3.81 . . 1 . . . . . . . . 2202 1 76 . 1 1 9 9 LYS HB2 H 1 1.83 . . 1 . . . . . . . . 2202 1 77 . 1 1 9 9 LYS HB3 H 1 1.83 . . 1 . . . . . . . . 2202 1 78 . 1 1 9 9 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 2202 1 79 . 1 1 9 9 LYS HG3 H 1 1.51 . . 2 . . . . . . . . 2202 1 80 . 1 1 9 9 LYS HD2 H 1 1.6 . . 1 . . . . . . . . 2202 1 81 . 1 1 9 9 LYS HD3 H 1 1.6 . . 1 . . . . . . . . 2202 1 82 . 1 1 9 9 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 2202 1 83 . 1 1 9 9 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 2202 1 84 . 1 1 10 10 LEU H H 1 7.64 . . 1 . . . . . . . . 2202 1 85 . 1 1 10 10 LEU HA H 1 4.02 . . 1 . . . . . . . . 2202 1 86 . 1 1 10 10 LEU HB2 H 1 1.75 . . 1 . . . . . . . . 2202 1 87 . 1 1 10 10 LEU HB3 H 1 1.75 . . 1 . . . . . . . . 2202 1 88 . 1 1 10 10 LEU HG H 1 1.6 . . 1 . . . . . . . . 2202 1 89 . 1 1 10 10 LEU HD11 H 1 .78 . . 2 . . . . . . . . 2202 1 90 . 1 1 10 10 LEU HD12 H 1 .78 . . 2 . . . . . . . . 2202 1 91 . 1 1 10 10 LEU HD13 H 1 .78 . . 2 . . . . . . . . 2202 1 92 . 1 1 10 10 LEU HD21 H 1 .82 . . 2 . . . . . . . . 2202 1 93 . 1 1 10 10 LEU HD22 H 1 .82 . . 2 . . . . . . . . 2202 1 94 . 1 1 10 10 LEU HD23 H 1 .82 . . 2 . . . . . . . . 2202 1 95 . 1 1 11 11 LEU H H 1 8.44 . . 1 . . . . . . . . 2202 1 96 . 1 1 11 11 LEU HA H 1 3.83 . . 1 . . . . . . . . 2202 1 97 . 1 1 11 11 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 2202 1 98 . 1 1 11 11 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 2202 1 99 . 1 1 11 11 LEU HG H 1 1.39 . . 1 . . . . . . . . 2202 1 100 . 1 1 11 11 LEU HD11 H 1 .71 . . 2 . . . . . . . . 2202 1 101 . 1 1 11 11 LEU HD12 H 1 .71 . . 2 . . . . . . . . 2202 1 102 . 1 1 11 11 LEU HD13 H 1 .71 . . 2 . . . . . . . . 2202 1 103 . 1 1 11 11 LEU HD21 H 1 .74 . . 2 . . . . . . . . 2202 1 104 . 1 1 11 11 LEU HD22 H 1 .74 . . 2 . . . . . . . . 2202 1 105 . 1 1 11 11 LEU HD23 H 1 .74 . . 2 . . . . . . . . 2202 1 106 . 1 1 12 12 LYS H H 1 8.16 . . 1 . . . . . . . . 2202 1 107 . 1 1 12 12 LYS HA H 1 3.68 . . 1 . . . . . . . . 2202 1 108 . 1 1 12 12 LYS HB2 H 1 1.72 . . 2 . . . . . . . . 2202 1 109 . 1 1 12 12 LYS HB3 H 1 1.67 . . 2 . . . . . . . . 2202 1 110 . 1 1 12 12 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 2202 1 111 . 1 1 12 12 LYS HG3 H 1 1.09 . . 2 . . . . . . . . 2202 1 112 . 1 1 12 12 LYS HD2 H 1 1.47 . . 1 . . . . . . . . 2202 1 113 . 1 1 12 12 LYS HD3 H 1 1.47 . . 1 . . . . . . . . 2202 1 114 . 1 1 12 12 LYS HE2 H 1 2.92 . . 1 . . . . . . . . 2202 1 115 . 1 1 12 12 LYS HE3 H 1 2.92 . . 1 . . . . . . . . 2202 1 116 . 1 1 13 13 LYS H H 1 7.47 . . 1 . . . . . . . . 2202 1 117 . 1 1 13 13 LYS HA H 1 4.01 . . 1 . . . . . . . . 2202 1 118 . 1 1 13 13 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 2202 1 119 . 1 1 13 13 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 2202 1 120 . 1 1 13 13 LYS HG2 H 1 1.5 . . 2 . . . . . . . . 2202 1 121 . 1 1 13 13 LYS HG3 H 1 1.34 . . 2 . . . . . . . . 2202 1 122 . 1 1 13 13 LYS HD2 H 1 1.59 . . 1 . . . . . . . . 2202 1 123 . 1 1 13 13 LYS HD3 H 1 1.59 . . 1 . . . . . . . . 2202 1 124 . 1 1 13 13 LYS HE2 H 1 2.86 . . 1 . . . . . . . . 2202 1 125 . 1 1 13 13 LYS HE3 H 1 2.86 . . 1 . . . . . . . . 2202 1 126 . 1 1 14 14 LEU H H 1 8.16 . . 1 . . . . . . . . 2202 1 127 . 1 1 14 14 LEU HA H 1 3.99 . . 1 . . . . . . . . 2202 1 128 . 1 1 14 14 LEU HB2 H 1 1.7 . . 1 . . . . . . . . 2202 1 129 . 1 1 14 14 LEU HB3 H 1 1.7 . . 1 . . . . . . . . 2202 1 130 . 1 1 14 14 LEU HG H 1 1.47 . . 1 . . . . . . . . 2202 1 131 . 1 1 14 14 LEU HD11 H 1 .7 . . 2 . . . . . . . . 2202 1 132 . 1 1 14 14 LEU HD12 H 1 .7 . . 2 . . . . . . . . 2202 1 133 . 1 1 14 14 LEU HD13 H 1 .7 . . 2 . . . . . . . . 2202 1 134 . 1 1 14 14 LEU HD21 H 1 .73 . . 2 . . . . . . . . 2202 1 135 . 1 1 14 14 LEU HD22 H 1 .73 . . 2 . . . . . . . . 2202 1 136 . 1 1 14 14 LEU HD23 H 1 .73 . . 2 . . . . . . . . 2202 1 137 . 1 1 15 15 LEU H H 1 7.89 . . 1 . . . . . . . . 2202 1 138 . 1 1 15 15 LEU HA H 1 4.11 . . 1 . . . . . . . . 2202 1 139 . 1 1 15 15 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 2202 1 140 . 1 1 15 15 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 2202 1 141 . 1 1 15 15 LEU HG H 1 1.68 . . 1 . . . . . . . . 2202 1 142 . 1 1 15 15 LEU HD11 H 1 .69 . . 2 . . . . . . . . 2202 1 143 . 1 1 15 15 LEU HD12 H 1 .69 . . 2 . . . . . . . . 2202 1 144 . 1 1 15 15 LEU HD13 H 1 .69 . . 2 . . . . . . . . 2202 1 145 . 1 1 15 15 LEU HD21 H 1 .74 . . 2 . . . . . . . . 2202 1 146 . 1 1 15 15 LEU HD22 H 1 .74 . . 2 . . . . . . . . 2202 1 147 . 1 1 15 15 LEU HD23 H 1 .74 . . 2 . . . . . . . . 2202 1 148 . 1 1 16 16 LYS H H 1 7.53 . . 1 . . . . . . . . 2202 1 149 . 1 1 16 16 LYS HA H 1 4.07 . . 1 . . . . . . . . 2202 1 150 . 1 1 16 16 LYS HB2 H 1 1.87 . . 1 . . . . . . . . 2202 1 151 . 1 1 16 16 LYS HB3 H 1 1.87 . . 1 . . . . . . . . 2202 1 152 . 1 1 16 16 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 2202 1 153 . 1 1 16 16 LYS HG3 H 1 1.35 . . 2 . . . . . . . . 2202 1 154 . 1 1 16 16 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 2202 1 155 . 1 1 16 16 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 2202 1 156 . 1 1 16 16 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 2202 1 157 . 1 1 16 16 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 2202 1 158 . 1 1 17 17 LEU H H 1 7.89 . . 1 . . . . . . . . 2202 1 159 . 1 1 17 17 LEU HA H 1 3.68 . . 1 . . . . . . . . 2202 1 160 . 1 1 17 17 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 2202 1 161 . 1 1 17 17 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 2202 1 162 . 1 1 17 17 LEU HG H 1 1.58 . . 1 . . . . . . . . 2202 1 163 . 1 1 17 17 LEU HD11 H 1 .76 . . 2 . . . . . . . . 2202 1 164 . 1 1 17 17 LEU HD12 H 1 .76 . . 2 . . . . . . . . 2202 1 165 . 1 1 17 17 LEU HD13 H 1 .76 . . 2 . . . . . . . . 2202 1 166 . 1 1 17 17 LEU HD21 H 1 .69 . . 2 . . . . . . . . 2202 1 167 . 1 1 17 17 LEU HD22 H 1 .69 . . 2 . . . . . . . . 2202 1 168 . 1 1 17 17 LEU HD23 H 1 .69 . . 2 . . . . . . . . 2202 1 169 . 1 1 18 18 GM1 HN11 H 1 7.77 . . 1 . . . . . . . . 2202 1 170 . 1 1 18 18 GM1 H21 H 1 3.62 . . 2 . . . . . . . . 2202 1 171 . 1 1 18 18 GM1 H22 H 1 3.69 . . 2 . . . . . . . . 2202 1 stop_ save_