################################### # 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_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 5321 _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 . 5321 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 12.09 0.02 . 1 . . . . . . . . 5321 1 2 . 1 1 1 1 G H8 H 1 8.22 0.02 . 1 . . . . . . . . 5321 1 3 . 1 1 1 1 G H1' H 1 5.95 0.02 . 1 . . . . . . . . 5321 1 4 . 1 1 1 1 G H2' H 1 4.93 0.02 . 1 . . . . . . . . 5321 1 5 . 1 1 2 2 G H1 H 1 13.10 0.02 . 1 . . . . . . . . 5321 1 6 . 1 1 2 2 G H8 H 1 7.42 0.02 . 1 . . . . . . . . 5321 1 7 . 1 1 2 2 G H1' H 1 5.82 0.02 . 1 . . . . . . . . 5321 1 8 . 1 1 2 2 G H2' H 1 4.53 0.02 . 1 . . . . . . . . 5321 1 9 . 1 1 2 2 G H3' H 1 4.69 0.02 . 1 . . . . . . . . 5321 1 10 . 1 1 3 3 U H3 H 1 13.47 0.02 . 1 . . . . . . . . 5321 1 11 . 1 1 3 3 U H5 H 1 5.10 0.02 . 1 . . . . . . . . 5321 1 12 . 1 1 3 3 U H6 H 1 7.69 0.02 . 1 . . . . . . . . 5321 1 13 . 1 1 3 3 U H1' H 1 5.56 0.02 . 1 . . . . . . . . 5321 1 14 . 1 1 3 3 U H2' H 1 4.73 0.02 . 1 . . . . . . . . 5321 1 15 . 1 1 3 3 U H3' H 1 4.53 0.02 . 1 . . . . . . . . 5321 1 16 . 1 1 4 4 G H1 H 1 12.05 0.02 . 1 . . . . . . . . 5321 1 17 . 1 1 4 4 G H8 H 1 7.68 0.02 . 1 . . . . . . . . 5321 1 18 . 1 1 4 4 G H1' H 1 5.75 0.02 . 1 . . . . . . . . 5321 1 19 . 1 1 4 4 G H2' H 1 4.60 0.02 . 1 . . . . . . . . 5321 1 20 . 1 1 4 4 G H3' H 1 4.56 0.02 . 1 . . . . . . . . 5321 1 21 . 1 1 5 5 A H2 H 1 8.10 0.02 . 1 . . . . . . . . 5321 1 22 . 1 1 5 5 A H8 H 1 8.02 0.02 . 1 . . . . . . . . 5321 1 23 . 1 1 5 5 A H1' H 1 5.95 0.02 . 1 . . . . . . . . 5321 1 24 . 1 1 5 5 A H2' H 1 4.48 0.02 . 1 . . . . . . . . 5321 1 25 . 1 1 5 5 A H3' H 1 4.54 0.02 . 1 . . . . . . . . 5321 1 26 . 1 1 6 6 C H5 H 1 5.31 0.02 . 1 . . . . . . . . 5321 1 27 . 1 1 6 6 C H6 H 1 7.76 0.02 . 1 . . . . . . . . 5321 1 28 . 1 1 6 6 C H1' H 1 5.56 0.02 . 1 . . . . . . . . 5321 1 29 . 1 1 6 6 C H2' H 1 4.46 0.02 . 1 . . . . . . . . 5321 1 30 . 1 1 6 6 C H3' H 1 4.32 0.02 . 1 . . . . . . . . 5321 1 31 . 1 1 7 7 C H5 H 1 5.59 0.02 . 1 . . . . . . . . 5321 1 32 . 1 1 7 7 C H6 H 1 7.66 0.02 . 1 . . . . . . . . 5321 1 33 . 1 1 7 7 C H1' H 1 5.65 0.02 . 1 . . . . . . . . 5321 1 34 . 1 1 7 7 C H2' H 1 4.50 0.02 . 1 . . . . . . . . 5321 1 35 . 1 1 7 7 C H3' H 1 4.45 0.02 . 1 . . . . . . . . 5321 1 36 . 1 1 8 8 U H3 H 1 11.94 0.02 . 1 . . . . . . . . 5321 1 37 . 1 1 8 8 U H5 H 1 5.73 0.02 . 1 . . . . . . . . 5321 1 38 . 1 1 8 8 U H6 H 1 7.95 0.02 . 1 . . . . . . . . 5321 1 39 . 1 1 8 8 U H1' H 1 5.61 0.02 . 1 . . . . . . . . 5321 1 40 . 1 1 8 8 U H2' H 1 4.12 0.02 . 1 . . . . . . . . 5321 1 41 . 1 1 8 8 U H3' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 42 . 1 1 9 9 C H5 H 1 5.68 0.02 . 1 . . . . . . . . 5321 1 43 . 1 1 9 9 C H6 H 1 7.98 0.02 . 1 . . . . . . . . 5321 1 44 . 1 1 9 9 C H1' H 1 5.53 0.02 . 1 . . . . . . . . 5321 1 45 . 1 1 9 9 C H2' H 1 4.36 0.02 . 1 . . . . . . . . 5321 1 46 . 1 1 9 9 C H3' H 1 4.55 0.02 . 1 . . . . . . . . 5321 1 47 . 1 1 10 10 C H5 H 1 5.50 0.02 . 1 . . . . . . . . 5321 1 48 . 1 1 10 10 C H6 H 1 7.82 0.02 . 1 . . . . . . . . 5321 1 49 . 1 1 10 10 C H1' H 1 5.45 0.02 . 1 . . . . . . . . 5321 1 50 . 1 1 10 10 C H2' H 1 4.35 0.02 . 1 . . . . . . . . 5321 1 51 . 1 1 10 10 C H3' H 1 4.42 0.02 . 1 . . . . . . . . 5321 1 52 . 1 1 11 11 C H5 H 1 5.45 0.02 . 1 . . . . . . . . 5321 1 53 . 1 1 11 11 C H6 H 1 7.78 0.02 . 1 . . . . . . . . 5321 1 54 . 1 1 11 11 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 5321 1 55 . 1 1 11 11 C H2' H 1 4.48 0.02 . 1 . . . . . . . . 5321 1 56 . 1 1 11 11 C H3' H 1 4.57 0.02 . 1 . . . . . . . . 5321 1 57 . 1 1 11 11 C H4' H 1 4.40 0.02 . 1 . . . . . . . . 5321 1 58 . 1 1 11 11 C H5' H 1 4.37 0.02 . 2 . . . . . . . . 5321 1 59 . 1 1 11 11 C H5'' H 1 4.10 0.02 . 2 . . . . . . . . 5321 1 60 . 1 1 12 12 G H1 H 1 12.25 0.02 . 1 . . . . . . . . 5321 1 61 . 1 1 12 12 G H8 H 1 7.48 0.02 . 1 . . . . . . . . 5321 1 62 . 1 1 12 12 G H1' H 1 5.69 0.02 . 1 . . . . . . . . 5321 1 63 . 1 1 12 12 G H2' H 1 4.62 0.02 . 1 . . . . . . . . 5321 1 64 . 1 1 12 12 G H3' H 1 4.45 0.02 . 1 . . . . . . . . 5321 1 65 . 1 1 12 12 G H4' H 1 4.12 0.02 . 1 . . . . . . . . 5321 1 66 . 1 1 12 12 G H5' H 1 4.09 0.02 . 2 . . . . . . . . 5321 1 67 . 1 1 13 13 G H21 H 1 6.25 0.02 . 2 . . . . . . . . 5321 1 68 . 1 1 13 13 G H8 H 1 7.24 0.02 . 1 . . . . . . . . 5321 1 69 . 1 1 13 13 G H1' H 1 5.61 0.02 . 1 . . . . . . . . 5321 1 70 . 1 1 13 13 G H2' H 1 4.34 0.02 . 1 . . . . . . . . 5321 1 71 . 1 1 13 13 G H3' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 72 . 1 1 13 13 G H4' H 1 4.45 0.02 . 1 . . . . . . . . 5321 1 73 . 1 1 14 14 G H8 H 1 7.81 0.02 . 1 . . . . . . . . 5321 1 74 . 1 1 14 14 G H1' H 1 5.56 0.02 . 1 . . . . . . . . 5321 1 75 . 1 1 14 14 G H2' H 1 4.72 0.02 . 1 . . . . . . . . 5321 1 76 . 1 1 14 14 G H3' H 1 4.57 0.02 . 1 . . . . . . . . 5321 1 77 . 1 1 14 14 G H4' H 1 4.29 0.02 . 1 . . . . . . . . 5321 1 78 . 1 1 14 14 G H5' H 1 4.00 0.02 . 2 . . . . . . . . 5321 1 79 . 1 1 14 14 G H5'' H 1 4.20 0.02 . 2 . . . . . . . . 5321 1 80 . 1 1 15 15 A H2 H 1 8.00 0.02 . 1 . . . . . . . . 5321 1 81 . 1 1 15 15 A H8 H 1 8.16 0.02 . 1 . . . . . . . . 5321 1 82 . 1 1 15 15 A H1' H 1 5.90 0.02 . 1 . . . . . . . . 5321 1 83 . 1 1 15 15 A H2' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 84 . 1 1 15 15 A H3' H 1 4.72 0.02 . 1 . . . . . . . . 5321 1 85 . 1 1 15 15 A H4' H 1 4.42 0.02 . 1 . . . . . . . . 5321 1 86 . 1 1 15 15 A H5' H 1 4.01 0.02 . 2 . . . . . . . . 5321 1 87 . 1 1 15 15 A H5'' H 1 4.41 0.02 . 2 . . . . . . . . 5321 1 88 . 1 1 16 16 G H8 H 1 7.78 0.02 . 1 . . . . . . . . 5321 1 89 . 1 1 16 16 G H1' H 1 5.92 0.02 . 1 . . . . . . . . 5321 1 90 . 1 1 16 16 G H2' H 1 4.73 0.02 . 1 . . . . . . . . 5321 1 91 . 1 1 16 16 G H3' H 1 4.85 0.02 . 1 . . . . . . . . 5321 1 92 . 1 1 16 16 G H4' H 1 4.53 0.02 . 1 . . . . . . . . 5321 1 93 . 1 1 16 16 G H5' H 1 4.24 0.02 . 2 . . . . . . . . 5321 1 94 . 1 1 16 16 G H5'' H 1 4.41 0.02 . 2 . . . . . . . . 5321 1 95 . 1 1 17 17 C H5 H 1 6.00 0.02 . 1 . . . . . . . . 5321 1 96 . 1 1 17 17 C H6 H 1 7.90 0.02 . 1 . . . . . . . . 5321 1 97 . 1 1 17 17 C H1' H 1 5.05 0.02 . 1 . . . . . . . . 5321 1 98 . 1 1 17 17 C H2' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 99 . 1 1 17 17 C H3' H 1 4.41 0.02 . 1 . . . . . . . . 5321 1 100 . 1 1 17 17 C H4' H 1 4.30 0.02 . 1 . . . . . . . . 5321 1 101 . 1 1 17 17 C H5' H 1 4.28 0.02 . 2 . . . . . . . . 5321 1 102 . 1 1 18 18 G H1 H 1 12.25 0.02 . 1 . . . . . . . . 5321 1 103 . 1 1 18 18 G H8 H 1 7.66 0.02 . 1 . . . . . . . . 5321 1 104 . 1 1 18 18 G H1' H 1 5.73 0.02 . 1 . . . . . . . . 5321 1 105 . 1 1 18 18 G H2' H 1 4.63 0.02 . 1 . . . . . . . . 5321 1 106 . 1 1 18 18 G H3' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 107 . 1 1 18 18 G H4' H 1 4.47 0.02 . 1 . . . . . . . . 5321 1 108 . 1 1 19 19 G H1 H 1 12.66 0.02 . 1 . . . . . . . . 5321 1 109 . 1 1 19 19 G H8 H 1 7.25 0.02 . 1 . . . . . . . . 5321 1 110 . 1 1 19 19 G H1' H 1 5.75 0.02 . 1 . . . . . . . . 5321 1 111 . 1 1 19 19 G H2' H 1 4.53 0.02 . 1 . . . . . . . . 5321 1 112 . 1 1 19 19 G H3' H 1 4.48 0.02 . 1 . . . . . . . . 5321 1 113 . 1 1 20 20 G H1 H 1 12.49 0.02 . 1 . . . . . . . . 5321 1 114 . 1 1 20 20 G H8 H 1 7.22 0.02 . 1 . . . . . . . . 5321 1 115 . 1 1 20 20 G H1' H 1 5.81 0.02 . 1 . . . . . . . . 5321 1 116 . 1 1 20 20 G H2' H 1 4.55 0.02 . 1 . . . . . . . . 5321 1 117 . 1 1 20 20 G H3' H 1 4.52 0.02 . 1 . . . . . . . . 5321 1 118 . 1 1 21 21 G H1 H 1 10.78 0.02 . 1 . . . . . . . . 5321 1 119 . 1 1 21 21 G H8 H 1 7.06 0.02 . 1 . . . . . . . . 5321 1 120 . 1 1 21 21 G H1' H 1 5.75 0.02 . 1 . . . . . . . . 5321 1 121 . 1 1 21 21 G H2' H 1 4.80 0.02 . 1 . . . . . . . . 5321 1 122 . 1 1 21 21 G H3' H 1 4.29 0.02 . 1 . . . . . . . . 5321 1 123 . 1 1 22 22 G H1 H 1 12.69 0.02 . 1 . . . . . . . . 5321 1 124 . 1 1 22 22 G H8 H 1 7.27 0.02 . 1 . . . . . . . . 5321 1 125 . 1 1 22 22 G H1' H 1 5.77 0.02 . 1 . . . . . . . . 5321 1 126 . 1 1 22 22 G H2' H 1 4.66 0.02 . 1 . . . . . . . . 5321 1 127 . 1 1 22 22 G H3' H 1 4.61 0.02 . 1 . . . . . . . . 5321 1 128 . 1 1 23 23 A H2 H 1 8.23 0.02 . 1 . . . . . . . . 5321 1 129 . 1 1 23 23 A H8 H 1 8.02 0.02 . 1 . . . . . . . . 5321 1 130 . 1 1 23 23 A H1' H 1 5.98 0.02 . 1 . . . . . . . . 5321 1 131 . 1 1 23 23 A H2' H 1 4.30 0.02 . 1 . . . . . . . . 5321 1 132 . 1 1 23 23 A H3' H 1 4.55 0.02 . 1 . . . . . . . . 5321 1 133 . 1 1 24 24 C H5 H 1 5.40 0.02 . 1 . . . . . . . . 5321 1 134 . 1 1 24 24 C H6 H 1 7.77 0.02 . 1 . . . . . . . . 5321 1 135 . 1 1 24 24 C H1' H 1 5.54 0.02 . 1 . . . . . . . . 5321 1 136 . 1 1 24 24 C H2' H 1 4.13 0.02 . 1 . . . . . . . . 5321 1 137 . 1 1 24 24 C H3' H 1 4.56 0.02 . 1 . . . . . . . . 5321 1 138 . 1 1 25 25 C H5 H 1 5.64 0.02 . 1 . . . . . . . . 5321 1 139 . 1 1 25 25 C H6 H 1 7.81 0.02 . 1 . . . . . . . . 5321 1 140 . 1 1 25 25 C H1' H 1 5.63 0.02 . 1 . . . . . . . . 5321 1 141 . 1 1 25 25 C H2' H 1 4.38 0.02 . 1 . . . . . . . . 5321 1 142 . 1 1 25 25 C H3' H 1 4.59 0.02 . 1 . . . . . . . . 5321 1 143 . 1 1 25 25 C H4' H 1 4.14 0.02 . 1 . . . . . . . . 5321 1 144 . 1 1 26 26 A H2 H 1 7.38 0.02 . 1 . . . . . . . . 5321 1 145 . 1 1 26 26 A H8 H 1 8.12 0.02 . 1 . . . . . . . . 5321 1 146 . 1 1 26 26 A H1' H 1 5.86 0.02 . 1 . . . . . . . . 5321 1 147 . 1 1 26 26 A H2' H 1 4.49 0.02 . 1 . . . . . . . . 5321 1 148 . 1 1 26 26 A H3' H 1 4.67 0.02 . 1 . . . . . . . . 5321 1 149 . 1 1 26 26 A H4' H 1 4.38 0.02 . 1 . . . . . . . . 5321 1 150 . 1 1 27 27 C H5 H 1 5.18 0.02 . 1 . . . . . . . . 5321 1 151 . 1 1 27 27 C H6 H 1 7.59 0.02 . 1 . . . . . . . . 5321 1 152 . 1 1 27 27 C H1' H 1 5.42 0.02 . 1 . . . . . . . . 5321 1 153 . 1 1 27 27 C H2' H 1 4.38 0.02 . 1 . . . . . . . . 5321 1 154 . 1 1 27 27 C H3' H 1 4.50 0.02 . 1 . . . . . . . . 5321 1 155 . 1 1 27 27 C H4' H 1 4.21 0.02 . 1 . . . . . . . . 5321 1 156 . 1 1 28 28 C H5 H 1 5.38 0.02 . 1 . . . . . . . . 5321 1 157 . 1 1 28 28 C H6 H 1 7.61 0.02 . 1 . . . . . . . . 5321 1 158 . 1 1 28 28 C H1' H 1 5.47 0.02 . 1 . . . . . . . . 5321 1 159 . 1 1 28 28 C H2' H 1 4.40 0.02 . 1 . . . . . . . . 5321 1 160 . 1 1 28 28 C H3' H 1 4.45 0.02 . 1 . . . . . . . . 5321 1 161 . 1 1 29 29 A H2 H 1 7.36 0.02 . 1 . . . . . . . . 5321 1 162 . 1 1 29 29 A H8 H 1 8.02 0.02 . 1 . . . . . . . . 5321 1 163 . 1 1 29 29 A H1' H 1 5.98 0.02 . 1 . . . . . . . . 5321 1 164 . 1 1 29 29 A H2' H 1 4.05 0.02 . 1 . . . . . . . . 5321 1 stop_ save_