################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25671 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ISS_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_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 '2D 1H-1H NOESY' . . . 25671 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 G H1' H 1 5.7 . . . . . . A 1 G H1' . 25671 1 2 . 1 1 1 1 G H2' H 1 4.82 . . . . . . A 1 G H2' . 25671 1 3 . 1 1 1 1 G H8 H 1 8.07 . . . . . . A 1 G H8 . 25671 1 4 . 1 1 2 2 G H1' H 1 5.78 . . . . . . A 2 G H1' . 25671 1 5 . 1 1 2 2 G H2' H 1 4.54 . . . . . . A 2 G H2' . 25671 1 6 . 1 1 2 2 G H8 H 1 7.47 . . . . . . A 2 G H8 . 25671 1 7 . 1 1 3 3 A H1' H 1 5.8 . . . . . . A 3 A H1' . 25671 1 8 . 1 1 3 3 A H2 H 1 7.06 . . . . . . A 3 A H2 . 25671 1 9 . 1 1 3 3 A H2' H 1 4.5 . . . . . . A 3 A H2' . 25671 1 10 . 1 1 3 3 A H8 H 1 7.63 . . . . . . A 3 A H8 . 25671 1 11 . 1 1 4 4 A H1' H 1 5.76 . . . . . . A 4 A H1' . 25671 1 12 . 1 1 4 4 A H2 H 1 7.57 . . . . . . A 4 A H2 . 25671 1 13 . 1 1 4 4 A H2' H 1 4.28 . . . . . . A 4 A H2' . 25671 1 14 . 1 1 4 4 A H8 H 1 7.62 . . . . . . A 4 A H8 . 25671 1 15 . 1 1 5 5 U H1' H 1 5.3 . . . . . . A 5 U H1' . 25671 1 16 . 1 1 5 5 U H2' H 1 4.29 . . . . . . A 5 U H2' . 25671 1 17 . 1 1 5 5 U H6 H 1 7.44 . . . . . . A 5 U H6 . 25671 1 18 . 1 1 6 6 A H1' H 1 5.87 . . . . . . A 6 A H1' . 25671 1 19 . 1 1 6 6 A H2 H 1 6.96 . . . . . . A 6 A H2 . 25671 1 20 . 1 1 6 6 A H2' H 1 4.35 . . . . . . A 6 A H2' . 25671 1 21 . 1 1 6 6 A H8 H 1 7.99 . . . . . . A 6 A H8 . 25671 1 22 . 1 1 7 7 U H1' H 1 5.29 . . . . . . A 7 U H1' . 25671 1 23 . 1 1 7 7 U H2' H 1 4.36 . . . . . . A 7 U H2' . 25671 1 24 . 1 1 7 7 U H6 H 1 7.38 . . . . . . A 7 U H6 . 25671 1 25 . 1 1 8 8 U H1' H 1 5.34 . . . . . . A 8 U H1' . 25671 1 26 . 1 1 8 8 U H2' H 1 4.11 . . . . . . A 8 U H2' . 25671 1 27 . 1 1 8 8 U H6 H 1 7.8 . . . . . . A 8 U H6 . 25671 1 28 . 1 1 9 9 U H1' H 1 5.38 . . . . . . A 9 U H1' . 25671 1 29 . 1 1 9 9 U H2' H 1 4.09 . . . . . . A 9 U H2' . 25671 1 30 . 1 1 9 9 U H6 H 1 7.94 . . . . . . A 9 U H6 . 25671 1 31 . 1 1 10 10 U H1' H 1 5.43 . . . . . . A 10 U H1' . 25671 1 32 . 1 1 10 10 U H2' H 1 3.98 . . . . . . A 10 U H2' . 25671 1 33 . 1 1 10 10 U H6 H 1 7.9 . . . . . . A 10 U H6 . 25671 1 34 . 1 1 11 11 U H1' H 1 5.39 . . . . . . A 11 U H1' . 25671 1 35 . 1 1 11 11 U H2' H 1 4.44 . . . . . . A 11 U H2' . 25671 1 36 . 1 1 11 11 U H6 H 1 7.82 . . . . . . A 11 U H6 . 25671 1 37 . 1 1 12 12 G H1' H 1 5.62 . . . . . . A 12 G H1' . 25671 1 38 . 1 1 12 12 G H2' H 1 4.42 . . . . . . A 12 G H2' . 25671 1 39 . 1 1 12 12 G H8 H 1 7.6 . . . . . . A 12 G H8 . 25671 1 40 . 1 1 13 13 C H1' H 1 5.28 . . . . . . A 13 C H1' . 25671 1 41 . 1 1 13 13 C H2' H 1 4.41 . . . . . . A 13 C H2' . 25671 1 42 . 1 1 13 13 C H6 H 1 7.39 . . . . . . A 13 C H6 . 25671 1 43 . 1 1 14 14 U H1' H 1 5.36 . . . . . . A 14 U H1' . 25671 1 44 . 1 1 14 14 U H2' H 1 4.23 . . . . . . A 14 U H2' . 25671 1 45 . 1 1 14 14 U H6 H 1 7.41 . . . . . . A 14 U H6 . 25671 1 46 . 1 1 15 15 G H1' H 1 5.33 . . . . . . A 15 G H1' . 25671 1 47 . 1 1 15 15 G H2' H 1 4.31 . . . . . . A 15 G H2' . 25671 1 48 . 1 1 15 15 G H8 H 1 7.93 . . . . . . A 15 G H8 . 25671 1 49 . 1 1 16 16 U H1' H 1 5.34 . . . . . . A 16 U H1' . 25671 1 50 . 1 1 16 16 U H2' H 1 4.13 . . . . . . A 16 U H2' . 25671 1 51 . 1 1 16 16 U H6 H 1 7.62 . . . . . . A 16 U H6 . 25671 1 52 . 1 1 17 17 A H1' H 1 5.72 . . . . . . A 17 A H1' . 25671 1 53 . 1 1 17 17 A H2 H 1 7.85 . . . . . . A 17 A H2 . 25671 1 54 . 1 1 17 17 A H2' H 1 4.35 . . . . . . A 17 A H2' . 25671 1 55 . 1 1 17 17 A H8 H 1 7.95 . . . . . . A 17 A H8 . 25671 1 56 . 1 1 18 18 C H1' H 1 5.46 . . . . . . A 18 C H1' . 25671 1 57 . 1 1 18 18 C H2' H 1 4.07 . . . . . . A 18 C H2' . 25671 1 58 . 1 1 18 18 C H6 H 1 7.28 . . . . . . A 18 C H6 . 25671 1 59 . 1 1 19 19 U H1' H 1 5.78 . . . . . . A 19 U H1' . 25671 1 60 . 1 1 19 19 U H2' H 1 4.27 . . . . . . A 19 U H2' . 25671 1 61 . 1 1 19 19 U H6 H 1 7.69 . . . . . . A 19 U H6 . 25671 1 62 . 1 1 20 20 U H1' H 1 5.87 . . . . . . A 20 U H1' . 25671 1 63 . 1 1 20 20 U H2' H 1 4.45 . . . . . . A 20 U H2' . 25671 1 64 . 1 1 20 20 U H6 H 1 7.78 . . . . . . A 20 U H6 . 25671 1 65 . 1 1 21 21 U H1' H 1 5.7 . . . . . . A 21 U H1' . 25671 1 66 . 1 1 21 21 U H2' H 1 4.31 . . . . . . A 21 U H2' . 25671 1 67 . 1 1 21 21 U H6 H 1 7.85 . . . . . . A 21 U H6 . 25671 1 68 . 1 1 22 22 C H1' H 1 5.5 . . . . . . A 22 C H1' . 25671 1 69 . 1 1 22 22 C H2' H 1 4.44 . . . . . . A 22 C H2' . 25671 1 70 . 1 1 22 22 C H6 H 1 7.83 . . . . . . A 22 C H6 . 25671 1 71 . 1 1 23 23 U H1' H 1 5.37 . . . . . . A 23 U H1' . 25671 1 72 . 1 1 23 23 U H2' H 1 4.39 . . . . . . A 23 U H2' . 25671 1 73 . 1 1 23 23 U H6 H 1 7.78 . . . . . . A 23 U H6 . 25671 1 74 . 1 1 24 24 A H1' H 1 5.84 . . . . . . A 24 A H1' . 25671 1 75 . 1 1 24 24 A H2 H 1 7.39 . . . . . . A 24 A H2 . 25671 1 76 . 1 1 24 24 A H2' H 1 4.31 . . . . . . A 24 A H2' . 25671 1 77 . 1 1 24 24 A H8 H 1 8.04 . . . . . . A 24 A H8 . 25671 1 78 . 1 1 25 25 U H1' H 1 5.3 . . . . . . A 25 U H1' . 25671 1 79 . 1 1 25 25 U H2' H 1 4.18 . . . . . . A 25 U H2' . 25671 1 80 . 1 1 25 25 U H6 H 1 7.29 . . . . . . A 25 U H6 . 25671 1 81 . 1 1 26 26 A H1' H 1 5.57 . . . . . . A 26 A H1' . 25671 1 82 . 1 1 26 26 A H2 H 1 7.52 . . . . . . A 26 A H2 . 25671 1 83 . 1 1 26 26 A H2' H 1 4.25 . . . . . . A 26 A H2' . 25671 1 84 . 1 1 26 26 A H8 H 1 7.86 . . . . . . A 26 A H8 . 25671 1 85 . 1 1 27 27 G H1' H 1 5.54 . . . . . . A 27 G H1' . 25671 1 86 . 1 1 27 27 G H2' H 1 3.84 . . . . . . A 27 G H2' . 25671 1 87 . 1 1 27 27 G H8 H 1 7.53 . . . . . . A 27 G H8 . 25671 1 88 . 1 1 28 28 U H1' H 1 5.72 . . . . . . A 28 U H1' . 25671 1 89 . 1 1 28 28 U H2' H 1 4.11 . . . . . . A 28 U H2' . 25671 1 90 . 1 1 28 28 U H6 H 1 7.54 . . . . . . A 28 U H6 . 25671 1 91 . 1 1 29 29 G H1' H 1 5.39 . . . . . . A 29 G H1' . 25671 1 92 . 1 1 29 29 G H2' H 1 4.54 . . . . . . A 29 G H2' . 25671 1 93 . 1 1 29 29 G H8 H 1 7.61 . . . . . . A 29 G H8 . 25671 1 94 . 1 1 30 30 A H1' H 1 5.84 . . . . . . A 30 A H1' . 25671 1 95 . 1 1 30 30 A H2 H 1 7.86 . . . . . . A 30 A H2 . 25671 1 96 . 1 1 30 30 A H2' H 1 4.52 . . . . . . A 30 A H2' . 25671 1 97 . 1 1 30 30 A H8 H 1 8.07 . . . . . . A 30 A H8 . 25671 1 98 . 1 1 31 31 A H1' H 1 5.6 . . . . . . A 31 A H1' . 25671 1 99 . 1 1 31 31 A H2 H 1 7.5 . . . . . . A 31 A H2 . 25671 1 100 . 1 1 31 31 A H2' H 1 4.29 . . . . . . A 31 A H2' . 25671 1 101 . 1 1 31 31 A H8 H 1 8.09 . . . . . . A 31 A H8 . 25671 1 102 . 1 1 32 32 U H1' H 1 5.42 . . . . . . A 32 U H1' . 25671 1 103 . 1 1 32 32 U H2' H 1 4.47 . . . . . . A 32 U H2' . 25671 1 104 . 1 1 32 32 U H6 H 1 7.48 . . . . . . A 32 U H6 . 25671 1 105 . 1 1 33 33 A H1' H 1 5.83 . . . . . . A 33 A H1' . 25671 1 106 . 1 1 33 33 A H2 H 1 6.66 . . . . . . A 33 A H2 . 25671 1 107 . 1 1 33 33 A H2' H 1 4.48 . . . . . . A 33 A H2' . 25671 1 108 . 1 1 33 33 A H8 H 1 7.92 . . . . . . A 33 A H8 . 25671 1 109 . 1 1 34 34 G H1' H 1 5.36 . . . . . . A 34 G H1' . 25671 1 110 . 1 1 34 34 G H2' H 1 4.47 . . . . . . A 34 G H2' . 25671 1 111 . 1 1 34 34 G H8 H 1 6.96 . . . . . . A 34 G H8 . 25671 1 112 . 1 1 35 35 A H1' H 1 5.68 . . . . . . A 35 A H1' . 25671 1 113 . 1 1 35 35 A H2 H 1 7.47 . . . . . . A 35 A H2 . 25671 1 114 . 1 1 35 35 A H2' H 1 4.48 . . . . . . A 35 A H2' . 25671 1 115 . 1 1 35 35 A H8 H 1 7.45 . . . . . . A 35 A H8 . 25671 1 116 . 1 1 36 36 G H1' H 1 5.36 . . . . . . A 36 G H1' . 25671 1 117 . 1 1 36 36 G H2' H 1 4.18 . . . . . . A 36 G H2' . 25671 1 118 . 1 1 36 36 G H8 H 1 7.08 . . . . . . A 36 G H8 . 25671 1 119 . 1 1 37 37 U H1' H 1 5.44 . . . . . . A 37 U H1' . 25671 1 120 . 1 1 37 37 U H2' H 1 4.31 . . . . . . A 37 U H2' . 25671 1 121 . 1 1 37 37 U H6 H 1 7.45 . . . . . . A 37 U H6 . 25671 1 122 . 1 1 38 38 U H1' H 1 5.27 . . . . . . A 38 U H1' . 25671 1 123 . 1 1 38 38 U H2' H 1 4.09 . . . . . . A 38 U H2' . 25671 1 124 . 1 1 38 38 U H6 H 1 7.65 . . . . . . A 38 U H6 . 25671 1 125 . 1 1 39 39 A H1' H 1 5.81 . . . . . . A 39 A H1' . 25671 1 126 . 1 1 39 39 A H2 H 1 7.88 . . . . . . A 39 A H2 . 25671 1 127 . 1 1 39 39 A H2' H 1 4.76 . . . . . . A 39 A H2' . 25671 1 128 . 1 1 39 39 A H8 H 1 7.75 . . . . . . A 39 A H8 . 25671 1 129 . 1 1 40 40 G H1' H 1 5.03 . . . . . . A 40 G H1' . 25671 1 130 . 1 1 40 40 G H2' H 1 4.44 . . . . . . A 40 G H2' . 25671 1 131 . 1 1 40 40 G H8 H 1 7.3 . . . . . . A 40 G H8 . 25671 1 132 . 1 1 41 41 G H1' H 1 5.56 . . . . . . A 41 G H1' . 25671 1 133 . 1 1 41 41 G H2' H 1 4.44 . . . . . . A 41 G H2' . 25671 1 134 . 1 1 41 41 G H8 H 1 7.02 . . . . . . A 41 G H8 . 25671 1 135 . 1 1 42 42 C H1' H 1 5.37 . . . . . . A 42 C H1' . 25671 1 136 . 1 1 42 42 C H2' H 1 4.37 . . . . . . A 42 C H2' . 25671 1 137 . 1 1 42 42 C H6 H 1 7.53 . . . . . . A 42 C H6 . 25671 1 138 . 1 1 43 43 A H1' H 1 5.86 . . . . . . A 43 A H1' . 25671 1 139 . 1 1 43 43 A H2 H 1 6.71 . . . . . . A 43 A H2 . 25671 1 140 . 1 1 43 43 A H2' H 1 4.47 . . . . . . A 43 A H2' . 25671 1 141 . 1 1 43 43 A H8 H 1 7.92 . . . . . . A 43 A H8 . 25671 1 142 . 1 1 44 44 G H1' H 1 5.59 . . . . . . A 44 G H1' . 25671 1 143 . 1 1 44 44 G H2' H 1 4.4 . . . . . . A 44 G H2' . 25671 1 144 . 1 1 44 44 G H8 H 1 6.94 . . . . . . A 44 G H8 . 25671 1 145 . 1 1 45 45 G H1' H 1 5.65 . . . . . . A 45 G H1' . 25671 1 146 . 1 1 45 45 G H2' H 1 4.47 . . . . . . A 45 G H2' . 25671 1 147 . 1 1 45 45 G H8 H 1 6.92 . . . . . . A 45 G H8 . 25671 1 148 . 1 1 46 46 G H1' H 1 5.63 . . . . . . A 46 G H1' . 25671 1 149 . 1 1 46 46 G H2' H 1 4.64 . . . . . . A 46 G H2' . 25671 1 150 . 1 1 46 46 G H8 H 1 6.9 . . . . . . A 46 G H8 . 25671 1 151 . 1 1 47 47 A H1' H 1 5.83 . . . . . . A 47 A H1' . 25671 1 152 . 1 1 47 47 A H2 H 1 7.71 . . . . . . A 47 A H2 . 25671 1 153 . 1 1 47 47 A H2' H 1 4.35 . . . . . . A 47 A H2' . 25671 1 154 . 1 1 47 47 A H8 H 1 7.68 . . . . . . A 47 A H8 . 25671 1 155 . 1 1 48 48 U H1' H 1 5.36 . . . . . . A 48 U H1' . 25671 1 156 . 1 1 48 48 U H2' H 1 4.32 . . . . . . A 48 U H2' . 25671 1 157 . 1 1 48 48 U H6 H 1 7.54 . . . . . . A 48 U H6 . 25671 1 158 . 1 1 49 49 A H1' H 1 5.89 . . . . . . A 49 A H1' . 25671 1 159 . 1 1 49 49 A H2 H 1 7 . . . . . . A 49 A H2 . 25671 1 160 . 1 1 49 49 A H2' H 1 4.34 . . . . . . A 49 A H2' . 25671 1 161 . 1 1 49 49 A H8 H 1 8.04 . . . . . . A 49 A H8 . 25671 1 162 . 1 1 50 50 U H1' H 1 5.35 . . . . . . A 50 U H1' . 25671 1 163 . 1 1 50 50 U H2' H 1 4.17 . . . . . . A 50 U H2' . 25671 1 164 . 1 1 50 50 U H6 H 1 7.58 . . . . . . A 50 U H6 . 25671 1 165 . 1 1 51 51 U H1' H 1 5.52 . . . . . . A 51 U H1' . 25671 1 166 . 1 1 51 51 U H2' H 1 4.31 . . . . . . A 51 U H2' . 25671 1 167 . 1 1 51 51 U H6 H 1 7.89 . . . . . . A 51 U H6 . 25671 1 168 . 1 1 52 52 C H1' H 1 5.41 . . . . . . A 52 C H1' . 25671 1 169 . 1 1 52 52 C H2' H 1 4.06 . . . . . . A 52 C H2' . 25671 1 170 . 1 1 52 52 C H6 H 1 7.77 . . . . . . A 52 C H6 . 25671 1 171 . 1 1 53 53 C H1' H 1 5.41 . . . . . . A 53 C H1' . 25671 1 172 . 1 1 53 53 C H6 H 1 7.53 . . . . . . A 53 C H6 . 25671 1 stop_ save_