################################### # 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 6088 _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 . 6088 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 ALA HA H 1 4.268 . . . . . . . . . . . 6088 1 2 . 1 1 2 2 ALA HB1 H 1 1.429 . . . . . . . . . . . 6088 1 3 . 1 1 2 2 ALA HB2 H 1 1.429 . . . . . . . . . . . 6088 1 4 . 1 1 2 2 ALA HB3 H 1 1.429 . . . . . . . . . . . 6088 1 5 . 1 1 3 3 LEU H H 1 8.603 . . . . . . . . . . . 6088 1 6 . 1 1 3 3 LEU HA H 1 4.157 . . . . . . . . . . . 6088 1 7 . 1 1 3 3 LEU HB2 H 1 1.653 . . . . . . . . . . . 6088 1 8 . 1 1 3 3 LEU HD11 H 1 0.854 . . . . . . . . . . . 6088 1 9 . 1 1 3 3 LEU HD12 H 1 0.854 . . . . . . . . . . . 6088 1 10 . 1 1 3 3 LEU HD13 H 1 0.854 . . . . . . . . . . . 6088 1 11 . 1 1 3 3 LEU HD21 H 1 0.854 . . . . . . . . . . . 6088 1 12 . 1 1 3 3 LEU HD22 H 1 0.854 . . . . . . . . . . . 6088 1 13 . 1 1 3 3 LEU HD23 H 1 0.854 . . . . . . . . . . . 6088 1 14 . 1 1 4 4 GLN H H 1 8.567 . . . . . . . . . . . 6088 1 15 . 1 1 4 4 GLN HE21 H 1 7.734 . . . . . . . . . . . 6088 1 16 . 1 1 4 4 GLN HE22 H 1 7.008 . . . . . . . . . . . 6088 1 17 . 1 1 4 4 GLN HA H 1 4.077 . . . . . . . . . . . 6088 1 18 . 1 1 4 4 GLN HB2 H 1 2.016 . . . . . . . . . . . 6088 1 19 . 1 1 4 4 GLN HB3 H 1 2.016 . . . . . . . . . . . 6088 1 20 . 1 1 4 4 GLN HG2 H 1 2.427 . . . . . . . . . . . 6088 1 21 . 1 1 4 4 GLN HG3 H 1 2.427 . . . . . . . . . . . 6088 1 22 . 1 1 5 5 GLU H H 1 8.091 . . . . . . . . . . . 6088 1 23 . 1 1 5 5 GLU HA H 1 4.236 . . . . . . . . . . . 6088 1 24 . 1 1 5 5 GLU HB2 H 1 2.144 . . . . . . . . . . . 6088 1 25 . 1 1 5 5 GLU HB3 H 1 2.144 . . . . . . . . . . . 6088 1 26 . 1 1 5 5 GLU HG2 H 1 2.311 . . . . . . . . . . . 6088 1 27 . 1 1 5 5 GLU HG3 H 1 2.311 . . . . . . . . . . . 6088 1 28 . 1 1 6 6 LEU H H 1 8.269 . . . . . . . . . . . 6088 1 29 . 1 1 6 6 LEU HA H 1 4.233 . . . . . . . . . . . 6088 1 30 . 1 1 6 6 LEU HB2 H 1 1.894 . . . . . . . . . . . 6088 1 31 . 1 1 6 6 LEU HB3 H 1 1.469 . . . . . . . . . . . 6088 1 32 . 1 1 6 6 LEU HG H 1 1.762 . . . . . . . . . . . 6088 1 33 . 1 1 6 6 LEU HD11 H 1 0.912 . . . . . . . . . . . 6088 1 34 . 1 1 6 6 LEU HD12 H 1 0.912 . . . . . . . . . . . 6088 1 35 . 1 1 6 6 LEU HD13 H 1 0.912 . . . . . . . . . . . 6088 1 36 . 1 1 6 6 LEU HD21 H 1 0.912 . . . . . . . . . . . 6088 1 37 . 1 1 6 6 LEU HD22 H 1 0.912 . . . . . . . . . . . 6088 1 38 . 1 1 6 6 LEU HD23 H 1 0.912 . . . . . . . . . . . 6088 1 39 . 1 1 7 7 LEU H H 1 8.915 . . . . . . . . . . . 6088 1 40 . 1 1 7 7 LEU HA H 1 4.189 . . . . . . . . . . . 6088 1 41 . 1 1 7 7 LEU HB2 H 1 1.871 . . . . . . . . . . . 6088 1 42 . 1 1 7 7 LEU HB3 H 1 1.699 . . . . . . . . . . . 6088 1 43 . 1 1 7 7 LEU HD11 H 1 0.985 . . . . . . . . . . . 6088 1 44 . 1 1 7 7 LEU HD12 H 1 0.985 . . . . . . . . . . . 6088 1 45 . 1 1 7 7 LEU HD13 H 1 0.985 . . . . . . . . . . . 6088 1 46 . 1 1 7 7 LEU HD21 H 1 0.887 . . . . . . . . . . . 6088 1 47 . 1 1 7 7 LEU HD22 H 1 0.887 . . . . . . . . . . . 6088 1 48 . 1 1 7 7 LEU HD23 H 1 0.887 . . . . . . . . . . . 6088 1 49 . 1 1 8 8 GLY H H 1 8.566 . . . . . . . . . . . 6088 1 50 . 1 1 8 8 GLY HA2 H 1 4.050 . . . . . . . . . . . 6088 1 51 . 1 1 8 8 GLY HA3 H 1 3.884 . . . . . . . . . . . 6088 1 52 . 1 1 9 9 GLN H H 1 8.068 . . . . . . . . . . . 6088 1 53 . 1 1 9 9 GLN HE21 H 1 7.922 . . . . . . . . . . . 6088 1 54 . 1 1 9 9 GLN HE22 H 1 7.043 . . . . . . . . . . . 6088 1 55 . 1 1 9 9 GLN HA H 1 4.035 . . . . . . . . . . . 6088 1 56 . 1 1 9 9 GLN HB2 H 1 2.146 . . . . . . . . . . . 6088 1 57 . 1 1 9 9 GLN HB3 H 1 2.249 . . . . . . . . . . . 6088 1 58 . 1 1 9 9 GLN HG2 H 1 2.422 . . . . . . . . . . . 6088 1 59 . 1 1 9 9 GLN HG3 H 1 2.422 . . . . . . . . . . . 6088 1 60 . 1 1 10 10 TRP H H 1 8.171 . . . . . . . . . . . 6088 1 61 . 1 1 10 10 TRP HA H 1 4.371 . . . . . . . . . . . 6088 1 62 . 1 1 10 10 TRP HB2 H 1 3.306 . . . . . . . . . . . 6088 1 63 . 1 1 10 10 TRP HB3 H 1 3.654 . . . . . . . . . . . 6088 1 64 . 1 1 10 10 TRP HD1 H 1 7.105 . . . . . . . . . . . 6088 1 65 . 1 1 10 10 TRP HE1 H 1 9.897 . . . . . . . . . . . 6088 1 66 . 1 1 10 10 TRP HE3 H 1 7.613 . . . . . . . . . . . 6088 1 67 . 1 1 10 10 TRP HH2 H 1 7.170 . . . . . . . . . . . 6088 1 68 . 1 1 10 10 TRP HZ2 H 1 7.283 . . . . . . . . . . . 6088 1 69 . 1 1 10 10 TRP HZ3 H 1 7.137 . . . . . . . . . . . 6088 1 70 . 1 1 11 11 LEU H H 1 8.599 . . . . . . . . . . . 6088 1 71 . 1 1 11 11 LEU HA H 1 3.704 . . . . . . . . . . . 6088 1 72 . 1 1 11 11 LEU HB2 H 1 1.989 . . . . . . . . . . . 6088 1 73 . 1 1 11 11 LEU HB3 H 1 1.989 . . . . . . . . . . . 6088 1 74 . 1 1 11 11 LEU HG H 1 1.518 . . . . . . . . . . . 6088 1 75 . 1 1 11 11 LEU HD11 H 1 0.991 . . . . . . . . . . . 6088 1 76 . 1 1 11 11 LEU HD12 H 1 0.991 . . . . . . . . . . . 6088 1 77 . 1 1 11 11 LEU HD13 H 1 0.991 . . . . . . . . . . . 6088 1 78 . 1 1 11 11 LEU HD21 H 1 0.957 . . . . . . . . . . . 6088 1 79 . 1 1 11 11 LEU HD22 H 1 0.957 . . . . . . . . . . . 6088 1 80 . 1 1 11 11 LEU HD23 H 1 0.957 . . . . . . . . . . . 6088 1 81 . 1 1 12 12 LYS H H 1 8.143 . . . . . . . . . . . 6088 1 82 . 1 1 12 12 LYS HA H 1 4.027 . . . . . . . . . . . 6088 1 83 . 1 1 12 12 LYS HB2 H 1 1.939 . . . . . . . . . . . 6088 1 84 . 1 1 12 12 LYS HB3 H 1 1.939 . . . . . . . . . . . 6088 1 85 . 1 1 12 12 LYS HG2 H 1 1.529 . . . . . . . . . . . 6088 1 86 . 1 1 12 12 LYS HG3 H 1 1.529 . . . . . . . . . . . 6088 1 87 . 1 1 12 12 LYS HD2 H 1 1.673 . . . . . . . . . . . 6088 1 88 . 1 1 12 12 LYS HD3 H 1 1.673 . . . . . . . . . . . 6088 1 89 . 1 1 12 12 LYS HE2 H 1 2.970 . . . . . . . . . . . 6088 1 90 . 1 1 12 12 LYS HE3 H 1 2.970 . . . . . . . . . . . 6088 1 91 . 1 1 13 13 ASP H H 1 8.058 . . . . . . . . . . . 6088 1 92 . 1 1 13 13 ASP HA H 1 4.571 . . . . . . . . . . . 6088 1 93 . 1 1 13 13 ASP HB3 H 1 2.924 . . . . . . . . . . . 6088 1 94 . 1 1 13 13 ASP HB2 H 1 2.765 . . . . . . . . . . . 6088 1 95 . 1 1 14 14 GLY H H 1 7.687 . . . . . . . . . . . 6088 1 96 . 1 1 14 14 GLY HA2 H 1 3.581 . . . . . . . . . . . 6088 1 97 . 1 1 14 14 GLY HA3 H 1 4.168 . . . . . . . . . . . 6088 1 98 . 1 1 15 15 GLY H H 1 8.495 . . . . . . . . . . . 6088 1 99 . 1 1 15 15 GLY HA2 H 1 3.300 . . . . . . . . . . . 6088 1 100 . 1 1 15 15 GLY HA3 H 1 1.274 . . . . . . . . . . . 6088 1 101 . 1 1 16 16 PRO HA H 1 4.594 . . . . . . . . . . . 6088 1 102 . 1 1 16 16 PRO HB2 H 1 2.062 . . . . . . . . . . . 6088 1 103 . 1 1 16 16 PRO HB3 H 1 2.481 . . . . . . . . . . . 6088 1 104 . 1 1 16 16 PRO HG2 H 1 2.118 . . . . . . . . . . . 6088 1 105 . 1 1 16 16 PRO HG3 H 1 2.118 . . . . . . . . . . . 6088 1 106 . 1 1 16 16 PRO HD2 H 1 3.809 . . . . . . . . . . . 6088 1 107 . 1 1 16 16 PRO HD3 H 1 3.451 . . . . . . . . . . . 6088 1 108 . 1 1 17 17 SER H H 1 7.871 . . . . . . . . . . . 6088 1 109 . 1 1 17 17 SER HA H 1 4.483 . . . . . . . . . . . 6088 1 110 . 1 1 17 17 SER HB2 H 1 3.942 . . . . . . . . . . . 6088 1 111 . 1 1 17 17 SER HB3 H 1 3.942 . . . . . . . . . . . 6088 1 112 . 1 1 18 18 SER H H 1 8.273 . . . . . . . . . . . 6088 1 113 . 1 1 18 18 SER HA H 1 4.187 . . . . . . . . . . . 6088 1 114 . 1 1 18 18 SER HB2 H 1 3.571 . . . . . . . . . . . 6088 1 115 . 1 1 18 18 SER HB3 H 1 3.891 . . . . . . . . . . . 6088 1 116 . 1 1 19 19 GLY H H 1 8.063 . . . . . . . . . . . 6088 1 117 . 1 1 19 19 GLY HA2 H 1 3.841 . . . . . . . . . . . 6088 1 118 . 1 1 19 19 GLY HA3 H 1 4.253 . . . . . . . . . . . 6088 1 119 . 1 1 20 20 ARG H H 1 8.187 . . . . . . . . . . . 6088 1 120 . 1 1 20 20 ARG HA H 1 5.032 . . . . . . . . . . . 6088 1 121 . 1 1 20 20 ARG HB2 H 1 1.888 . . . . . . . . . . . 6088 1 122 . 1 1 20 20 ARG HG2 H 1 1.806 . . . . . . . . . . . 6088 1 123 . 1 1 20 20 ARG HG3 H 1 1.678 . . . . . . . . . . . 6088 1 124 . 1 1 20 20 ARG HD2 H 1 3.222 . . . . . . . . . . . 6088 1 125 . 1 1 20 20 ARG HD3 H 1 3.302 . . . . . . . . . . . 6088 1 126 . 1 1 20 20 ARG HE H 1 7.737 . . . . . . . . . . . 6088 1 127 . 1 1 21 21 PRO HA H 1 4.761 . . . . . . . . . . . 6088 1 128 . 1 1 21 21 PRO HB2 H 1 1.804 . . . . . . . . . . . 6088 1 129 . 1 1 21 21 PRO HB3 H 1 2.355 . . . . . . . . . . . 6088 1 130 . 1 1 21 21 PRO HG2 H 1 2.018 . . . . . . . . . . . 6088 1 131 . 1 1 21 21 PRO HG3 H 1 2.018 . . . . . . . . . . . 6088 1 132 . 1 1 21 21 PRO HD2 H 1 3.670 . . . . . . . . . . . 6088 1 133 . 1 1 21 21 PRO HD3 H 1 3.871 . . . . . . . . . . . 6088 1 134 . 1 1 22 22 PRO HA H 1 2.825 . . . . . . . . . . . 6088 1 135 . 1 1 22 22 PRO HB2 H 1 1.240 . . . . . . . . . . . 6088 1 136 . 1 1 22 22 PRO HB3 H 1 0.507 . . . . . . . . . . . 6088 1 137 . 1 1 22 22 PRO HG2 H 1 1.697 . . . . . . . . . . . 6088 1 138 . 1 1 22 22 PRO HG3 H 1 1.646 . . . . . . . . . . . 6088 1 139 . 1 1 22 22 PRO HD2 H 1 3.511 . . . . . . . . . . . 6088 1 140 . 1 1 22 22 PRO HD3 H 1 3.570 . . . . . . . . . . . 6088 1 141 . 1 1 23 23 PRO HA H 1 3.299 . . . . . . . . . . . 6088 1 142 . 1 1 23 23 PRO HB2 H 1 1.801 . . . . . . . . . . . 6088 1 143 . 1 1 23 23 PRO HB3 H 1 2.242 . . . . . . . . . . . 6088 1 144 . 1 1 23 23 PRO HG2 H 1 1.801 . . . . . . . . . . . 6088 1 145 . 1 1 23 23 PRO HG3 H 1 1.801 . . . . . . . . . . . 6088 1 146 . 1 1 23 23 PRO HD2 H 1 2.988 . . . . . . . . . . . 6088 1 147 . 1 1 23 23 PRO HD3 H 1 3.220 . . . . . . . . . . . 6088 1 148 . 1 1 24 24 SER H H 1 8.220 . . . . . . . . . . . 6088 1 149 . 1 1 24 24 SER HA H 1 4.335 . . . . . . . . . . . 6088 1 150 . 1 1 24 24 SER HB2 H 1 3.741 . . . . . . . . . . . 6088 1 151 . 1 1 24 24 SER HB3 H 1 3.340 . . . . . . . . . . . 6088 1 stop_ save_