################################### # 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4250 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _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_one . 4250 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 H8 H 1 8.20 0.02 . 1 . . . . . . . . 4250 1 2 . 1 1 1 1 G H1' H 1 5.95 0.02 . 1 . . . . . . . . 4250 1 3 . 1 1 1 1 G H2' H 1 4.93 0.02 . 1 . . . . . . . . 4250 1 4 . 1 1 1 1 G H3' H 1 4.71 0.02 . 1 . . . . . . . . 4250 1 5 . 1 1 1 1 G H4' H 1 4.58 0.02 . 1 . . . . . . . . 4250 1 6 . 1 1 1 1 G H1 H 1 12.18 0.02 . 1 . . . . . . . . 4250 1 7 . 1 1 2 2 G H8 H 1 7.42 0.02 . 1 . . . . . . . . 4250 1 8 . 1 1 2 2 G H1' H 1 5.83 0.02 . 1 . . . . . . . . 4250 1 9 . 1 1 2 2 G H2' H 1 4.54 0.02 . 1 . . . . . . . . 4250 1 10 . 1 1 2 2 G H3' H 1 4.18 0.02 . 1 . . . . . . . . 4250 1 11 . 1 1 2 2 G H4' H 1 4.55 0.02 . 1 . . . . . . . . 4250 1 12 . 1 1 2 2 G H1 H 1 13.24 0.02 . 1 . . . . . . . . 4250 1 13 . 1 1 3 3 U H6 H 1 7.79 0.02 . 1 . . . . . . . . 4250 1 14 . 1 1 3 3 U H5 H 1 5.13 0.02 . 1 . . . . . . . . 4250 1 15 . 1 1 3 3 U H1' H 1 5.60 0.02 . 1 . . . . . . . . 4250 1 16 . 1 1 3 3 U H2' H 1 4.53 0.02 . 1 . . . . . . . . 4250 1 17 . 1 1 3 3 U H3' H 1 4.48 0.02 . 1 . . . . . . . . 4250 1 18 . 1 1 3 3 U H4' H 1 4.11 0.02 . 1 . . . . . . . . 4250 1 19 . 1 1 3 3 U H3 H 1 14.41 0.02 . 1 . . . . . . . . 4250 1 20 . 1 1 4 4 U H6 H 1 8.00 0.02 . 1 . . . . . . . . 4250 1 21 . 1 1 4 4 U H5 H 1 5.62 0.02 . 1 . . . . . . . . 4250 1 22 . 1 1 4 4 U H1' H 1 5.67 0.02 . 1 . . . . . . . . 4250 1 23 . 1 1 4 4 U H2' H 1 4.53 0.02 . 1 . . . . . . . . 4250 1 24 . 1 1 4 4 U H3' H 1 4.49 0.02 . 1 . . . . . . . . 4250 1 25 . 1 1 4 4 U H4' H 1 4.45 0.02 . 1 . . . . . . . . 4250 1 26 . 1 1 4 4 U H3 H 1 13.89 0.02 . 1 . . . . . . . . 4250 1 27 . 1 1 5 5 C H6 H 1 7.84 0.02 . 1 . . . . . . . . 4250 1 28 . 1 1 5 5 C H5 H 1 5.67 0.02 . 1 . . . . . . . . 4250 1 29 . 1 1 5 5 C H1' H 1 5.51 0.02 . 1 . . . . . . . . 4250 1 30 . 1 1 5 5 C H2' H 1 4.31 0.02 . 1 . . . . . . . . 4250 1 31 . 1 1 5 5 C H3' H 1 4.45 0.02 . 1 . . . . . . . . 4250 1 32 . 1 1 5 5 C H4' H 1 4.10 0.02 . 1 . . . . . . . . 4250 1 33 . 1 1 5 5 C H41 H 1 8.41 0.02 . 1 . . . . . . . . 4250 1 34 . 1 1 5 5 C H42 H 1 7.00 0.02 . 1 . . . . . . . . 4250 1 35 . 1 1 6 6 C H6 H 1 7.70 0.02 . 1 . . . . . . . . 4250 1 36 . 1 1 6 6 C H5 H 1 5.46 0.02 . 1 . . . . . . . . 4250 1 37 . 1 1 6 6 C H1' H 1 5.41 0.02 . 1 . . . . . . . . 4250 1 38 . 1 1 6 6 C H2' H 1 4.50 0.02 . 1 . . . . . . . . 4250 1 39 . 1 1 6 6 C H3' H 1 4.40 0.02 . 1 . . . . . . . . 4250 1 40 . 1 1 6 6 C H4' H 1 4.37 0.02 . 1 . . . . . . . . 4250 1 41 . 1 1 6 6 C H41 H 1 8.29 0.02 . 1 . . . . . . . . 4250 1 42 . 1 1 6 6 C H42 H 1 6.74 0.02 . 1 . . . . . . . . 4250 1 43 . 1 1 7 7 G H8 H 1 7.51 0.02 . 1 . . . . . . . . 4250 1 44 . 1 1 7 7 G H1' H 1 5.65 0.02 . 1 . . . . . . . . 4250 1 45 . 1 1 7 7 G H2' H 1 4.60 0.02 . 1 . . . . . . . . 4250 1 46 . 1 1 7 7 G H3' H 1 4.47 0.02 . 1 . . . . . . . . 4250 1 47 . 1 1 7 7 G H4' H 1 4.46 0.02 . 1 . . . . . . . . 4250 1 48 . 1 1 7 7 G H1 H 1 11.89 0.02 . 1 . . . . . . . . 4250 1 49 . 1 1 8 8 A H8 H 1 7.60 0.02 . 1 . . . . . . . . 4250 1 50 . 1 1 8 8 A H2 H 1 7.64 0.02 . 1 . . . . . . . . 4250 1 51 . 1 1 8 8 A H1' H 1 5.90 0.02 . 1 . . . . . . . . 4250 1 52 . 1 1 8 8 A H2' H 1 4.63 0.02 . 1 . . . . . . . . 4250 1 53 . 1 1 8 8 A H3' H 1 4.55 0.02 . 1 . . . . . . . . 4250 1 54 . 1 1 8 8 A H4' H 1 4.48 0.02 . 1 . . . . . . . . 4250 1 55 . 1 1 9 9 G H8 H 1 7.09 0.02 . 1 . . . . . . . . 4250 1 56 . 1 1 9 9 G H1' H 1 5.23 0.02 . 1 . . . . . . . . 4250 1 57 . 1 1 9 9 G H2' H 1 4.41 0.02 . 1 . . . . . . . . 4250 1 58 . 1 1 9 9 G H3' H 1 4.38 0.02 . 1 . . . . . . . . 4250 1 59 . 1 1 9 9 G H4' H 1 4.36 0.02 . 1 . . . . . . . . 4250 1 60 . 1 1 9 9 G H1 H 1 11.15 0.02 . 1 . . . . . . . . 4250 1 61 . 1 1 9 9 G H21 H 1 6.64 0.02 . 1 . . . . . . . . 4250 1 62 . 1 1 9 9 G H22 H 1 6.64 0.02 . 1 . . . . . . . . 4250 1 63 . 1 1 10 10 G H8 H 1 7.38 0.02 . 1 . . . . . . . . 4250 1 64 . 1 1 10 10 G H1' H 1 5.22 0.02 . 1 . . . . . . . . 4250 1 65 . 1 1 10 10 G H2' H 1 4.38 0.02 . 1 . . . . . . . . 4250 1 66 . 1 1 10 10 G H3' H 1 4.50 0.02 . 1 . . . . . . . . 4250 1 67 . 1 1 10 10 G H4' H 1 4.12 0.02 . 1 . . . . . . . . 4250 1 68 . 1 1 10 10 G H1 H 1 10.59 0.02 . 1 . . . . . . . . 4250 1 69 . 1 1 11 11 G H8 H 1 7.76 0.02 . 1 . . . . . . . . 4250 1 70 . 1 1 11 11 G H1' H 1 5.65 0.02 . 1 . . . . . . . . 4250 1 71 . 1 1 11 11 G H2' H 1 4.83 0.02 . 1 . . . . . . . . 4250 1 72 . 1 1 11 11 G H3' H 1 4.66 0.02 . 1 . . . . . . . . 4250 1 73 . 1 1 11 11 G H4' H 1 4.38 0.02 . 1 . . . . . . . . 4250 1 74 . 1 1 12 12 U H6 H 1 7.78 0.02 . 1 . . . . . . . . 4250 1 75 . 1 1 12 12 U H5 H 1 5.80 0.02 . 1 . . . . . . . . 4250 1 76 . 1 1 12 12 U H1' H 1 5.92 0.02 . 1 . . . . . . . . 4250 1 77 . 1 1 12 12 U H2' H 1 4.38 0.02 . 1 . . . . . . . . 4250 1 78 . 1 1 12 12 U H3' H 1 4.61 0.02 . 1 . . . . . . . . 4250 1 79 . 1 1 13 13 C H6 H 1 7.76 0.02 . 1 . . . . . . . . 4250 1 80 . 1 1 13 13 C H5 H 1 5.99 0.02 . 1 . . . . . . . . 4250 1 81 . 1 1 13 13 C H1' H 1 5.92 0.02 . 1 . . . . . . . . 4250 1 82 . 1 1 13 13 C H2' H 1 4.41 0.02 . 1 . . . . . . . . 4250 1 83 . 1 1 13 13 C H3' H 1 4.61 0.02 . 1 . . . . . . . . 4250 1 84 . 1 1 14 14 A H8 H 1 8.40 0.02 . 1 . . . . . . . . 4250 1 85 . 1 1 14 14 A H2 H 1 8.33 0.02 . 1 . . . . . . . . 4250 1 86 . 1 1 14 14 A H1' H 1 6.17 0.02 . 1 . . . . . . . . 4250 1 87 . 1 1 14 14 A H2' H 1 4.85 0.02 . 1 . . . . . . . . 4250 1 88 . 1 1 14 14 A H3' H 1 4.80 0.02 . 1 . . . . . . . . 4250 1 89 . 1 1 14 14 A H4' H 1 4.67 0.02 . 1 . . . . . . . . 4250 1 90 . 1 1 15 15 U H6 H 1 7.96 0.02 . 1 . . . . . . . . 4250 1 91 . 1 1 15 15 U H5 H 1 5.81 0.02 . 1 . . . . . . . . 4250 1 92 . 1 1 15 15 U H1' H 1 5.35 0.02 . 1 . . . . . . . . 4250 1 93 . 1 1 15 15 U H2' H 1 4.51 0.02 . 1 . . . . . . . . 4250 1 94 . 1 1 15 15 U H3' H 1 4.05 0.02 . 1 . . . . . . . . 4250 1 95 . 1 1 15 15 U H4' H 1 4.44 0.02 . 1 . . . . . . . . 4250 1 96 . 1 1 15 15 U H3 H 1 14.15 0.02 . 1 . . . . . . . . 4250 1 97 . 1 1 16 16 C H6 H 1 7.86 0.02 . 1 . . . . . . . . 4250 1 98 . 1 1 16 16 C H5 H 1 5.70 0.02 . 1 . . . . . . . . 4250 1 99 . 1 1 16 16 C H1' H 1 5.61 0.02 . 1 . . . . . . . . 4250 1 100 . 1 1 16 16 C H2' H 1 4.56 0.02 . 1 . . . . . . . . 4250 1 101 . 1 1 16 16 C H3' H 1 4.44 0.02 . 1 . . . . . . . . 4250 1 102 . 1 1 16 16 C H4' H 1 4.46 0.02 . 1 . . . . . . . . 4250 1 103 . 1 1 16 16 C H41 H 1 8.25 0.02 . 1 . . . . . . . . 4250 1 104 . 1 1 16 16 C H42 H 1 8.25 0.02 . 1 . . . . . . . . 4250 1 105 . 1 1 17 17 G H8 H 1 7.51 0.02 . 1 . . . . . . . . 4250 1 106 . 1 1 17 17 G H1' H 1 5.67 0.02 . 1 . . . . . . . . 4250 1 107 . 1 1 17 17 G H2' H 1 4.61 0.02 . 1 . . . . . . . . 4250 1 108 . 1 1 17 17 G H3' H 1 4.53 0.02 . 1 . . . . . . . . 4250 1 109 . 1 1 17 17 G H1 H 1 12.16 0.02 . 1 . . . . . . . . 4250 1 110 . 1 1 18 18 G H8 H 1 7.17 0.02 . 1 . . . . . . . . 4250 1 111 . 1 1 18 18 G H1' H 1 5.67 0.02 . 1 . . . . . . . . 4250 1 112 . 1 1 18 18 G H2' H 1 4.56 0.02 . 1 . . . . . . . . 4250 1 113 . 1 1 18 18 G H3' H 1 4.51 0.02 . 1 . . . . . . . . 4250 1 114 . 1 1 18 18 G H4' H 1 4.47 0.02 . 1 . . . . . . . . 4250 1 115 . 1 1 18 18 G H1 H 1 12.39 0.02 . 1 . . . . . . . . 4250 1 116 . 1 1 19 19 A H8 H 1 7.68 0.02 . 1 . . . . . . . . 4250 1 117 . 1 1 19 19 A H2 H 1 7.10 0.02 . 1 . . . . . . . . 4250 1 118 . 1 1 19 19 A H1' H 1 5.88 0.02 . 1 . . . . . . . . 4250 1 119 . 1 1 19 19 A H2' H 1 4.56 0.02 . 1 . . . . . . . . 4250 1 120 . 1 1 19 19 A H3' H 1 4.66 0.02 . 1 . . . . . . . . 4250 1 121 . 1 1 19 19 A H4' H 1 4.50 0.02 . 1 . . . . . . . . 4250 1 122 . 1 1 20 20 A H8 H 1 7.82 0.02 . 1 . . . . . . . . 4250 1 123 . 1 1 20 20 A H2 H 1 7.80 0.02 . 1 . . . . . . . . 4250 1 124 . 1 1 20 20 A H1' H 1 5.92 0.02 . 1 . . . . . . . . 4250 1 125 . 1 1 20 20 A H2' H 1 4.46 0.02 . 1 . . . . . . . . 4250 1 126 . 1 1 20 20 A H3' H 1 4.59 0.02 . 1 . . . . . . . . 4250 1 127 . 1 1 20 20 A H4' H 1 4.41 0.02 . 1 . . . . . . . . 4250 1 128 . 1 1 21 21 C H6 H 1 7.47 0.02 . 1 . . . . . . . . 4250 1 129 . 1 1 21 21 C H5 H 1 5.16 0.02 . 1 . . . . . . . . 4250 1 130 . 1 1 21 21 C H1' H 1 5.39 0.02 . 1 . . . . . . . . 4250 1 131 . 1 1 21 21 C H2' H 1 4.22 0.02 . 1 . . . . . . . . 4250 1 132 . 1 1 21 21 C H3' H 1 4.34 0.02 . 1 . . . . . . . . 4250 1 133 . 1 1 21 21 C H4' H 1 4.36 0.02 . 1 . . . . . . . . 4250 1 134 . 1 1 21 21 C H41 H 1 8.40 0.02 . 1 . . . . . . . . 4250 1 135 . 1 1 21 21 C H42 H 1 8.40 0.02 . 1 . . . . . . . . 4250 1 136 . 1 1 22 22 C H6 H 1 7.60 0.02 . 1 . . . . . . . . 4250 1 137 . 1 1 22 22 C H5 H 1 5.40 0.02 . 1 . . . . . . . . 4250 1 138 . 1 1 22 22 C H1' H 1 5.49 0.02 . 1 . . . . . . . . 4250 1 139 . 1 1 22 22 C H2' H 1 4.41 0.02 . 1 . . . . . . . . 4250 1 140 . 1 1 22 22 C H3' H 1 4.38 0.02 . 1 . . . . . . . . 4250 1 141 . 1 1 22 22 C H4' H 1 4.47 0.02 . 1 . . . . . . . . 4250 1 142 . 1 1 22 22 C H41 H 1 8.21 0.02 . 1 . . . . . . . . 4250 1 143 . 1 1 22 22 C H42 H 1 8.21 0.02 . 1 . . . . . . . . 4250 1 144 . 1 1 23 23 A H8 H 1 8.03 0.02 . 1 . . . . . . . . 4250 1 145 . 1 1 23 23 A H2 H 1 7.36 0.02 . 1 . . . . . . . . 4250 1 146 . 1 1 23 23 A H1' H 1 5.98 0.02 . 1 . . . . . . . . 4250 1 147 . 1 1 23 23 A H2' H 1 4.05 0.02 . 1 . . . . . . . . 4250 1 148 . 1 1 23 23 A H3' H 1 4.30 0.02 . 1 . . . . . . . . 4250 1 149 . 1 1 23 23 A H4' H 1 4.25 0.02 . 1 . . . . . . . . 4250 1 stop_ save_