################################### # 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4500 _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_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_1 . 4500 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 CYS HA H 1 4.61 0.1 . 1 . . . . . . . . 4500 1 2 . 1 1 1 1 CYS HB2 H 1 3.27 0.1 . 1 . . . . . . . . 4500 1 3 . 1 1 1 1 CYS HB3 H 1 3.08 0.1 . 1 . . . . . . . . 4500 1 4 . 1 1 2 2 LYS H H 1 9.34 0.1 . 1 . . . . . . . . 4500 1 5 . 1 1 2 2 LYS HA H 1 4.53 0.1 . 1 . . . . . . . . 4500 1 6 . 1 1 2 2 LYS HB2 H 1 1.83 0.1 . 1 . . . . . . . . 4500 1 7 . 1 1 2 2 LYS HB3 H 1 1.92 0.1 . 1 . . . . . . . . 4500 1 8 . 1 1 2 2 LYS HG2 H 1 1.39 0.1 . 1 . . . . . . . . 4500 1 9 . 1 1 2 2 LYS HG3 H 1 1.39 0.1 . 1 . . . . . . . . 4500 1 10 . 1 1 2 2 LYS HD2 H 1 1.55 0.1 . 2 . . . . . . . . 4500 1 11 . 1 1 2 2 LYS HD3 H 1 1.66 0.1 . 2 . . . . . . . . 4500 1 12 . 1 1 2 2 LYS HE2 H 1 3.03 0.1 . 1 . . . . . . . . 4500 1 13 . 1 1 2 2 LYS HE3 H 1 3.03 0.1 . 1 . . . . . . . . 4500 1 14 . 1 1 3 3 GLY H H 1 8.96 0.1 . 1 . . . . . . . . 4500 1 15 . 1 1 3 3 GLY HA2 H 1 3.81 0.1 . 2 . . . . . . . . 4500 1 16 . 1 1 3 3 GLY HA3 H 1 4.06 0.1 . 2 . . . . . . . . 4500 1 17 . 1 1 4 4 LYS H H 1 8.27 0.1 . 1 . . . . . . . . 4500 1 18 . 1 1 4 4 LYS HA H 1 3.73 0.1 . 1 . . . . . . . . 4500 1 19 . 1 1 4 4 LYS HB2 H 1 1.69 0.1 . 2 . . . . . . . . 4500 1 20 . 1 1 4 4 LYS HB3 H 1 1.78 0.1 . 2 . . . . . . . . 4500 1 21 . 1 1 4 4 LYS HG2 H 1 1.49 0.1 . 1 . . . . . . . . 4500 1 22 . 1 1 4 4 LYS HG3 H 1 1.49 0.1 . 1 . . . . . . . . 4500 1 23 . 1 1 4 4 LYS HD2 H 1 1.33 0.1 . 1 . . . . . . . . 4500 1 24 . 1 1 4 4 LYS HD3 H 1 1.33 0.1 . 1 . . . . . . . . 4500 1 25 . 1 1 4 4 LYS HE2 H 1 2.99 0.1 . 1 . . . . . . . . 4500 1 26 . 1 1 4 4 LYS HE3 H 1 2.99 0.1 . 1 . . . . . . . . 4500 1 27 . 1 1 4 4 LYS HZ1 H 1 7.57 0.1 . 2 . . . . . . . . 4500 1 28 . 1 1 4 4 LYS HZ2 H 1 7.57 0.1 . 2 . . . . . . . . 4500 1 29 . 1 1 4 4 LYS HZ3 H 1 7.57 0.1 . 2 . . . . . . . . 4500 1 30 . 1 1 5 5 GLY H H 1 8.99 0.1 . 1 . . . . . . . . 4500 1 31 . 1 1 5 5 GLY HA2 H 1 4.33 0.1 . 2 . . . . . . . . 4500 1 32 . 1 1 5 5 GLY HA3 H 1 3.58 0.1 . 2 . . . . . . . . 4500 1 33 . 1 1 6 6 ALA H H 1 7.84 0.1 . 2 . . . . . . . . 4500 1 34 . 1 1 6 6 ALA HA H 1 4.66 0.1 . 2 . . . . . . . . 4500 1 35 . 1 1 6 6 ALA HB1 H 1 1.40 0.1 . 1 . . . . . . . . 4500 1 36 . 1 1 6 6 ALA HB2 H 1 1.40 0.1 . 1 . . . . . . . . 4500 1 37 . 1 1 6 6 ALA HB3 H 1 1.40 0.1 . 1 . . . . . . . . 4500 1 38 . 1 1 7 7 PRO HA H 1 5.12 0.1 . 1 . . . . . . . . 4500 1 39 . 1 1 7 7 PRO HB2 H 1 2.43 0.1 . 2 . . . . . . . . 4500 1 40 . 1 1 7 7 PRO HB3 H 1 2.03 0.1 . 2 . . . . . . . . 4500 1 41 . 1 1 7 7 PRO HD2 H 1 4.01 0.1 . 2 . . . . . . . . 4500 1 42 . 1 1 7 7 PRO HD3 H 1 3.84 0.1 . 2 . . . . . . . . 4500 1 43 . 1 1 8 8 CYS H H 1 8.67 0.1 . 2 . . . . . . . . 4500 1 44 . 1 1 8 8 CYS HA H 1 5.03 0.1 . 2 . . . . . . . . 4500 1 45 . 1 1 8 8 CYS HB2 H 1 3.37 0.1 . 1 . . . . . . . . 4500 1 46 . 1 1 8 8 CYS HB3 H 1 2.98 0.1 . 1 . . . . . . . . 4500 1 47 . 1 1 9 9 ARG H H 1 8.69 0.1 . 1 . . . . . . . . 4500 1 48 . 1 1 9 9 ARG HA H 1 4.46 0.1 . 1 . . . . . . . . 4500 1 49 . 1 1 9 9 ARG HB2 H 1 1.83 0.1 . 1 . . . . . . . . 4500 1 50 . 1 1 9 9 ARG HB3 H 1 1.83 0.1 . 1 . . . . . . . . 4500 1 51 . 1 1 9 9 ARG HG2 H 1 1.66 0.1 . 1 . . . . . . . . 4500 1 52 . 1 1 9 9 ARG HG3 H 1 1.66 0.1 . 1 . . . . . . . . 4500 1 53 . 1 1 9 9 ARG HD2 H 1 3.20 0.1 . 1 . . . . . . . . 4500 1 54 . 1 1 9 9 ARG HD3 H 1 3.20 0.1 . 1 . . . . . . . . 4500 1 55 . 1 1 9 9 ARG HH11 H 1 7.40 0.1 . 1 . . . . . . . . 4500 1 56 . 1 1 9 9 ARG HH12 H 1 7.40 0.1 . 1 . . . . . . . . 4500 1 57 . 1 1 9 9 ARG HH21 H 1 7.40 0.1 . 1 . . . . . . . . 4500 1 58 . 1 1 9 9 ARG HH22 H 1 7.40 0.1 . 1 . . . . . . . . 4500 1 59 . 1 1 10 10 LYS H H 1 8.89 0.1 . 1 . . . . . . . . 4500 1 60 . 1 1 10 10 LYS HA H 1 3.97 0.1 . 1 . . . . . . . . 4500 1 61 . 1 1 10 10 LYS HB2 H 1 1.84 0.1 . 1 . . . . . . . . 4500 1 62 . 1 1 10 10 LYS HB3 H 1 1.84 0.1 . 1 . . . . . . . . 4500 1 63 . 1 1 10 10 LYS HG2 H 1 1.39 0.1 . 1 . . . . . . . . 4500 1 64 . 1 1 10 10 LYS HG3 H 1 1.39 0.1 . 1 . . . . . . . . 4500 1 65 . 1 1 10 10 LYS HD2 H 1 1.47 0.1 . 2 . . . . . . . . 4500 1 66 . 1 1 10 10 LYS HD3 H 1 1.68 0.1 . 2 . . . . . . . . 4500 1 67 . 1 1 10 10 LYS HE2 H 1 2.99 0.1 . 1 . . . . . . . . 4500 1 68 . 1 1 10 10 LYS HE3 H 1 2.99 0.1 . 1 . . . . . . . . 4500 1 69 . 1 1 10 10 LYS HZ1 H 1 7.58 0.1 . 1 . . . . . . . . 4500 1 70 . 1 1 10 10 LYS HZ2 H 1 7.58 0.1 . 1 . . . . . . . . 4500 1 71 . 1 1 10 10 LYS HZ3 H 1 7.58 0.1 . 1 . . . . . . . . 4500 1 72 . 1 1 11 11 THR H H 1 7.86 0.1 . 1 . . . . . . . . 4500 1 73 . 1 1 11 11 THR HA H 1 4.08 0.1 . 1 . . . . . . . . 4500 1 74 . 1 1 11 11 THR HB H 1 4.38 0.1 . 1 . . . . . . . . 4500 1 75 . 1 1 11 11 THR HG21 H 1 1.18 0.1 . 1 . . . . . . . . 4500 1 76 . 1 1 11 11 THR HG22 H 1 1.18 0.1 . 1 . . . . . . . . 4500 1 77 . 1 1 11 11 THR HG23 H 1 1.18 0.1 . 1 . . . . . . . . 4500 1 78 . 1 1 12 12 MET H H 1 7.73 0.1 . 1 . . . . . . . . 4500 1 79 . 1 1 12 12 MET HA H 1 4.41 0.1 . 1 . . . . . . . . 4500 1 80 . 1 1 12 12 MET HB2 H 1 1.88 0.1 . 2 . . . . . . . . 4500 1 81 . 1 1 12 12 MET HB3 H 1 1.93 0.1 . 2 . . . . . . . . 4500 1 82 . 1 1 12 12 MET HG2 H 1 2.29 0.1 . 2 . . . . . . . . 4500 1 83 . 1 1 12 12 MET HG3 H 1 2.35 0.1 . 2 . . . . . . . . 4500 1 84 . 1 1 13 13 TYR H H 1 8.17 0.1 . 1 . . . . . . . . 4500 1 85 . 1 1 13 13 TYR HA H 1 4.61 0.1 . 1 . . . . . . . . 4500 1 86 . 1 1 13 13 TYR HB2 H 1 2.91 0.1 . 1 . . . . . . . . 4500 1 87 . 1 1 13 13 TYR HB3 H 1 3.31 0.1 . 1 . . . . . . . . 4500 1 88 . 1 1 13 13 TYR HD1 H 1 7.11 0.1 . 1 . . . . . . . . 4500 1 89 . 1 1 13 13 TYR HD2 H 1 7.11 0.1 . 1 . . . . . . . . 4500 1 90 . 1 1 13 13 TYR HE1 H 1 6.83 0.1 . 1 . . . . . . . . 4500 1 91 . 1 1 13 13 TYR HE2 H 1 6.83 0.1 . 1 . . . . . . . . 4500 1 92 . 1 1 14 14 ASP H H 1 8.16 0.1 . 1 . . . . . . . . 4500 1 93 . 1 1 14 14 ASP HA H 1 4.79 0.1 . 1 . . . . . . . . 4500 1 94 . 1 1 14 14 ASP HB2 H 1 2.98 0.1 . 1 . . . . . . . . 4500 1 95 . 1 1 14 14 ASP HB3 H 1 2.61 0.1 . 1 . . . . . . . . 4500 1 96 . 1 1 15 15 CYS H H 1 8.68 0.1 . 1 . . . . . . . . 4500 1 97 . 1 1 15 15 CYS HA H 1 4.96 0.1 . 1 . . . . . . . . 4500 1 98 . 1 1 15 15 CYS HB2 H 1 3.18 0.1 . 1 . . . . . . . . 4500 1 99 . 1 1 15 15 CYS HB3 H 1 2.76 0.1 . 1 . . . . . . . . 4500 1 100 . 1 1 16 16 CYS H H 1 9.93 0.1 . 1 . . . . . . . . 4500 1 101 . 1 1 16 16 CYS HA H 1 4.46 0.1 . 1 . . . . . . . . 4500 1 102 . 1 1 16 16 CYS HB2 H 1 3.24 0.1 . 1 . . . . . . . . 4500 1 103 . 1 1 16 16 CYS HB3 H 1 2.82 0.1 . 1 . . . . . . . . 4500 1 104 . 1 1 17 17 SER H H 1 8.61 0.1 . 1 . . . . . . . . 4500 1 105 . 1 1 17 17 SER HA H 1 4.55 0.1 . 1 . . . . . . . . 4500 1 106 . 1 1 17 17 SER HB2 H 1 3.69 0.1 . 2 . . . . . . . . 4500 1 107 . 1 1 17 17 SER HB3 H 1 3.79 0.1 . 2 . . . . . . . . 4500 1 108 . 1 1 18 18 GLY H H 1 8.43 0.1 . 1 . . . . . . . . 4500 1 109 . 1 1 18 18 GLY HA2 H 1 4.19 0.1 . 2 . . . . . . . . 4500 1 110 . 1 1 18 18 GLY HA3 H 1 3.82 0.1 . 2 . . . . . . . . 4500 1 111 . 1 1 19 19 SER H H 1 8.35 0.1 . 1 . . . . . . . . 4500 1 112 . 1 1 19 19 SER HA H 1 4.69 0.1 . 1 . . . . . . . . 4500 1 113 . 1 1 19 19 SER HB2 H 1 3.72 0.1 . 1 . . . . . . . . 4500 1 114 . 1 1 19 19 SER HB3 H 1 3.80 0.1 . 1 . . . . . . . . 4500 1 115 . 1 1 20 20 CYS H H 1 8.85 0.1 . 1 . . . . . . . . 4500 1 116 . 1 1 20 20 CYS HA H 1 4.75 0.1 . 1 . . . . . . . . 4500 1 117 . 1 1 20 20 CYS HB2 H 1 3.06 0.1 . 1 . . . . . . . . 4500 1 118 . 1 1 20 20 CYS HB3 H 1 2.77 0.1 . 1 . . . . . . . . 4500 1 119 . 1 1 21 21 GLY H H 1 7.96 0.1 . 1 . . . . . . . . 4500 1 120 . 1 1 21 21 GLY HA2 H 1 4.33 0.1 . 2 . . . . . . . . 4500 1 121 . 1 1 21 21 GLY HA3 H 1 4.14 0.1 . 2 . . . . . . . . 4500 1 122 . 1 1 22 22 ARG H H 1 8.85 0.1 . 2 . . . . . . . . 4500 1 123 . 1 1 22 22 ARG HA H 1 4.09 0.1 . 1 . . . . . . . . 4500 1 124 . 1 1 22 22 ARG HB2 H 1 1.92 0.1 . 1 . . . . . . . . 4500 1 125 . 1 1 22 22 ARG HB3 H 1 1.92 0.1 . 1 . . . . . . . . 4500 1 126 . 1 1 22 22 ARG HG2 H 1 1.72 0.1 . 1 . . . . . . . . 4500 1 127 . 1 1 22 22 ARG HG3 H 1 1.72 0.1 . 1 . . . . . . . . 4500 1 128 . 1 1 22 22 ARG HD2 H 1 3.24 0.1 . 1 . . . . . . . . 4500 1 129 . 1 1 22 22 ARG HD3 H 1 3.24 0.1 . 1 . . . . . . . . 4500 1 130 . 1 1 22 22 ARG HH11 H 1 7.32 0.1 . 1 . . . . . . . . 4500 1 131 . 1 1 22 22 ARG HH12 H 1 7.32 0.1 . 1 . . . . . . . . 4500 1 132 . 1 1 22 22 ARG HH21 H 1 7.32 0.1 . 1 . . . . . . . . 4500 1 133 . 1 1 22 22 ARG HH22 H 1 7.32 0.1 . 1 . . . . . . . . 4500 1 134 . 1 1 23 23 ARG H H 1 8.44 0.1 . 1 . . . . . . . . 4500 1 135 . 1 1 23 23 ARG HA H 1 4.44 0.1 . 1 . . . . . . . . 4500 1 136 . 1 1 23 23 ARG HB2 H 1 2.04 0.1 . 1 . . . . . . . . 4500 1 137 . 1 1 23 23 ARG HB3 H 1 1.76 0.1 . 1 . . . . . . . . 4500 1 138 . 1 1 23 23 ARG HG2 H 1 1.63 0.1 . 2 . . . . . . . . 4500 1 139 . 1 1 23 23 ARG HG3 H 1 1.67 0.1 . 2 . . . . . . . . 4500 1 140 . 1 1 23 23 ARG HD2 H 1 3.21 0.1 . 1 . . . . . . . . 4500 1 141 . 1 1 23 23 ARG HD3 H 1 3.21 0.1 . 1 . . . . . . . . 4500 1 142 . 1 1 23 23 ARG HH11 H 1 7.31 0.1 . 1 . . . . . . . . 4500 1 143 . 1 1 23 23 ARG HH12 H 1 7.31 0.1 . 1 . . . . . . . . 4500 1 144 . 1 1 23 23 ARG HH21 H 1 7.31 0.1 . 1 . . . . . . . . 4500 1 145 . 1 1 23 23 ARG HH22 H 1 7.31 0.1 . 1 . . . . . . . . 4500 1 146 . 1 1 24 24 GLY H H 1 8.27 0.1 . 1 . . . . . . . . 4500 1 147 . 1 1 24 24 GLY HA2 H 1 4.04 0.1 . 2 . . . . . . . . 4500 1 148 . 1 1 24 24 GLY HA3 H 1 3.73 0.1 . 2 . . . . . . . . 4500 1 149 . 1 1 25 25 LYS H H 1 7.14 0.1 . 1 . . . . . . . . 4500 1 150 . 1 1 25 25 LYS HA H 1 5.26 0.1 . 1 . . . . . . . . 4500 1 151 . 1 1 25 25 LYS HB2 H 1 1.47 0.1 . 1 . . . . . . . . 4500 1 152 . 1 1 25 25 LYS HB3 H 1 1.36 0.1 . 1 . . . . . . . . 4500 1 153 . 1 1 25 25 LYS HG2 H 1 1.16 0.1 . 1 . . . . . . . . 4500 1 154 . 1 1 25 25 LYS HG3 H 1 1.16 0.1 . 1 . . . . . . . . 4500 1 155 . 1 1 25 25 LYS HD2 H 1 1.26 0.1 . 2 . . . . . . . . 4500 1 156 . 1 1 25 25 LYS HD3 H 1 1.61 0.1 . 2 . . . . . . . . 4500 1 157 . 1 1 25 25 LYS HE2 H 1 2.93 0.1 . 1 . . . . . . . . 4500 1 158 . 1 1 25 25 LYS HE3 H 1 2.93 0.1 . 1 . . . . . . . . 4500 1 159 . 1 1 25 25 LYS HZ1 H 1 7.51 0.1 . 1 . . . . . . . . 4500 1 160 . 1 1 25 25 LYS HZ2 H 1 7.51 0.1 . 1 . . . . . . . . 4500 1 161 . 1 1 25 25 LYS HZ3 H 1 7.51 0.1 . 1 . . . . . . . . 4500 1 162 . 1 1 26 26 CYS H H 1 9.01 0.1 . 1 . . . . . . . . 4500 1 163 . 1 1 26 26 CYS HA H 1 4.69 0.1 . 1 . . . . . . . . 4500 1 164 . 1 1 26 26 CYS HB2 H 1 3.26 0.1 . 1 . . . . . . . . 4500 1 165 . 1 1 26 26 CYS HB3 H 1 3.16 0.1 . 1 . . . . . . . . 4500 1 stop_ save_