################################### # 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_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6652 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 isotropic 6652 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 10.677 0.011 . 1 . . . . 1 GUA H1 . 6652 1 2 . 1 1 1 1 G H1' H 1 5.833 0.002 . 1 . . . . 1 GUA H1' . 6652 1 3 . 1 1 1 1 G H2' H 1 4.955 0.001 . 1 . . . . 1 GUA H2' . 6652 1 4 . 1 1 1 1 G H21 H 1 6.447 0.000 . 1 . . . . 1 GUA H21 . 6652 1 5 . 1 1 1 1 G H22 H 1 6.451 0.000 . 1 . . . . 1 GUA H21-2 . 6652 1 6 . 1 1 1 1 G H3' H 1 4.763 0.002 . 1 . . . . 1 GUA H3' . 6652 1 7 . 1 1 1 1 G H4' H 1 4.532 0.001 . 1 . . . . 1 GUA H4' . 6652 1 8 . 1 1 1 1 G H8 H 1 8.182 0.011 . 1 . . . . 1 GUA H8 . 6652 1 9 . 1 1 1 1 G N1 N 15 144.355 0.000 . 1 . . . . 1 GUA N1 . 6652 1 10 . 1 1 2 2 G C1' C 13 91.566 0.039 . 1 . . . . 2 GUA C1' . 6652 1 11 . 1 1 2 2 G H1 H 1 12.818 0.014 . 1 . . . . 2 GUA H1 . 6652 1 12 . 1 1 2 2 G H1' H 1 5.833 0.015 . 1 . . . . 2 GUA H1' . 6652 1 13 . 1 1 2 2 G H2' H 1 4.661 0.001 . 1 . . . . 2 GUA H2' . 6652 1 14 . 1 1 2 2 G H8 H 1 7.611 0.005 . 1 . . . . 2 GUA H8 . 6652 1 15 . 1 1 2 2 G N1 N 15 147.238 0.000 . 1 . . . . 2 GUA N1 . 6652 1 16 . 1 1 3 3 G C1' C 13 91.962 0.000 . 1 . . . . 3 GUA C1' . 6652 1 17 . 1 1 3 3 G C8 C 13 135.924 0.000 . 1 . . . . 3 GUA C8 . 6652 1 18 . 1 1 3 3 G H1 H 1 12.331 0.010 . 1 . . . . 3 GUA H1 . 6652 1 19 . 1 1 3 3 G H1' H 1 5.724 0.008 . 1 . . . . 3 GUA H1' . 6652 1 20 . 1 1 3 3 G H2' H 1 4.535 0.002 . 1 . . . . 3 GUA H2' . 6652 1 21 . 1 1 3 3 G H8 H 1 7.215 0.017 . 1 . . . . 3 GUA H8 . 6652 1 22 . 1 1 3 3 G N1 N 15 146.910 0.000 . 1 . . . . 3 GUA N1 . 6652 1 23 . 1 1 4 4 A C1' C 13 92.155 0.000 . 1 . . . . 4 ADE C1' . 6652 1 24 . 1 1 4 4 A C2 C 13 153.900 0.000 . 1 . . . . 4 ADE C2 . 6652 1 25 . 1 1 4 4 A H1' H 1 5.877 0.002 . 1 . . . . 4 ADE H1' . 6652 1 26 . 1 1 4 4 A H2 H 1 7.736 0.024 . 1 . . . . 4 ADE H2 . 6652 1 27 . 1 1 4 4 A H2' H 1 4.433 0.001 . 1 . . . . 4 ADE H2' . 6652 1 28 . 1 1 4 4 A H61 H 1 7.909 0.004 . 1 . . . . 4 ADE H61 . 6652 1 29 . 1 1 4 4 A H62 H 1 6.275 0.008 . 1 . . . . 4 ADE H62 . 6652 1 30 . 1 1 4 4 A H8 H 1 7.538 0.000 . 1 . . . . 4 ADE H8 . 6652 1 31 . 1 1 5 5 U C1' C 13 92.612 0.000 . 1 . . . . 5 URI C1' . 6652 1 32 . 1 1 5 5 U C5 C 13 101.182 0.000 . 1 . . . . 5 URI C5 . 6652 1 33 . 1 1 5 5 U C6 C 13 140.755 0.000 . 1 . . . . 5 URI C6 . 6652 1 34 . 1 1 5 5 U H1' H 1 5.429 0.008 . 1 . . . . 5 URI H1' . 6652 1 35 . 1 1 5 5 U H2' H 1 4.679 0.008 . 1 . . . . 5 URI H2' . 6652 1 36 . 1 1 5 5 U H3 H 1 11.563 0.007 . 1 . . . . 5 URI H3 . 6652 1 37 . 1 1 5 5 U H5 H 1 4.799 0.013 . 1 . . . . 5 URI H5 . 6652 1 38 . 1 1 5 5 U H6 H 1 7.350 0.002 . 1 . . . . 5 URI H6 . 6652 1 39 . 1 1 5 5 U N3 N 15 156.584 0.000 . 1 . . . . 5 URI N3 . 6652 1 40 . 1 1 6 6 A C1' C 13 85.611 0.000 . 1 . . . . 6 ADE C1' . 6652 1 41 . 1 1 6 6 A C2 C 13 154.989 0.000 . 1 . . . . 6 ADE C2 . 6652 1 42 . 1 1 6 6 A C8 C 13 140.096 0.000 . 1 . . . . 6 ADE C8 . 6652 1 43 . 1 1 6 6 A H1' H 1 5.956 0.002 . 1 . . . . 6 ADE H1' . 6652 1 44 . 1 1 6 6 A H2 H 1 7.612 0.020 . 1 . . . . 6 ADE H2 . 6652 1 45 . 1 1 6 6 A H2' H 1 5.026 0.025 . 1 . . . . 6 ADE H2' . 6652 1 46 . 1 1 6 6 A H3' H 1 5.028 0.026 . 1 . . . . 6 ADE H3' . 6652 1 47 . 1 1 6 6 A H4' H 1 4.688 0.000 . 1 . . . . 6 ADE H4' . 6652 1 48 . 1 1 6 6 A H61 H 1 9.070 0.003 . 1 . . . . 6 ADE H61 . 6652 1 49 . 1 1 6 6 A H62 H 1 6.811 0.018 . 1 . . . . 6 ADE H62 . 6652 1 50 . 1 1 6 6 A H8 H 1 8.041 0.001 . 1 . . . . 6 ADE H8 . 6652 1 51 . 1 1 7 7 U C1' C 13 91.183 0.000 . 1 . . . . 7 URI C1' . 6652 1 52 . 1 1 7 7 U C5 C 13 104.041 0.010 . 1 . . . . 7 URI C5 . 6652 1 53 . 1 1 7 7 U C6 C 13 145.025 0.000 . 1 . . . . 7 URI C6 . 6652 1 54 . 1 1 7 7 U H1' H 1 6.130 0.017 . 1 . . . . 7 URI H1' . 6652 1 55 . 1 1 7 7 U H2' H 1 4.858 0.003 . 1 . . . . 7 URI H2' . 6652 1 56 . 1 1 7 7 U H3' H 1 5.014 0.002 . 1 . . . . 7 URI H3' . 6652 1 57 . 1 1 7 7 U H5 H 1 6.058 0.011 . 1 . . . . 7 URI H5 . 6652 1 58 . 1 1 7 7 U H6 H 1 8.077 0.006 . 1 . . . . 7 URI H6 . 6652 1 59 . 1 1 8 8 G C1' C 13 90.520 0.000 . 1 . . . . 8 GUA C1' . 6652 1 60 . 1 1 8 8 G C8 C 13 136.652 0.000 . 1 . . . . 8 GUA C8 . 6652 1 61 . 1 1 8 8 G H1 H 1 12.389 0.004 . 1 . . . . 8 GUA H1 . 6652 1 62 . 1 1 8 8 G H1' H 1 6.116 0.006 . 1 . . . . 8 GUA H1' . 6652 1 63 . 1 1 8 8 G H2' H 1 5.015 0.002 . 1 . . . . 8 GUA H2' . 6652 1 64 . 1 1 8 8 G H21 H 1 8.870 0.003 . 1 . . . . 8 GUA H21 . 6652 1 65 . 1 1 8 8 G H22 H 1 8.313 0.002 . 1 . . . . 8 GUA H22 . 6652 1 66 . 1 1 8 8 G H8 H 1 7.572 0.017 . 1 . . . . 8 GUA H8 . 6652 1 67 . 1 1 8 8 G N1 N 15 146.561 0.000 . 1 . . . . 8 GUA N1 . 6652 1 68 . 1 1 9 9 G C1' C 13 89.215 0.000 . 1 . . . . 9 GUA C1' . 6652 1 69 . 1 1 9 9 G C8 C 13 136.141 0.000 . 1 . . . . 9 GUA C8 . 6652 1 70 . 1 1 9 9 G H1 H 1 12.699 0.011 . 1 . . . . 9 GUA H1 . 6652 1 71 . 1 1 9 9 G H1' H 1 5.665 0.021 . 1 . . . . 9 GUA H1' . 6652 1 72 . 1 1 9 9 G H2' H 1 4.388 0.009 . 1 . . . . 9 GUA H2' . 6652 1 73 . 1 1 9 9 G H21 H 1 8.013 0.000 . 1 . . . . 9 GUA H21 . 6652 1 74 . 1 1 9 9 G H22 H 1 5.924 0.000 . 1 . . . . 9 GUA H22 . 6652 1 75 . 1 1 9 9 G H8 H 1 6.809 0.017 . 1 . . . . 9 GUA H8 . 6652 1 76 . 1 1 9 9 G N1 N 15 147.980 0.000 . 1 . . . . 9 GUA N1 . 6652 1 77 . 1 1 10 10 A C1' C 13 92.028 0.000 . 1 . . . . 10 ADE C1' . 6652 1 78 . 1 1 10 10 A C2 C 13 152.915 0.000 . 1 . . . . 10 ADE C2 . 6652 1 79 . 1 1 10 10 A C8 C 13 138.961 0.000 . 1 . . . . 10 ADE C8 . 6652 1 80 . 1 1 10 10 A H1' H 1 6.028 0.001 . 1 . . . . 10 ADE H1' . 6652 1 81 . 1 1 10 10 A H2 H 1 7.096 0.004 . 1 . . . . 10 ADE H2 . 6652 1 82 . 1 1 10 10 A H2' H 1 4.567 0.001 . 1 . . . . 10 ADE H2' . 6652 1 83 . 1 1 10 10 A H61 H 1 7.830 0.005 . 1 . . . . 10 ADE H61 . 6652 1 84 . 1 1 10 10 A H62 H 1 6.406 0.019 . 1 . . . . 10 ADE H62 . 6652 1 85 . 1 1 10 10 A H8 H 1 7.795 0.012 . 1 . . . . 10 ADE H8 . 6652 1 86 . 1 1 11 11 A C1' C 13 92.119 0.000 . 1 . . . . 11 ADE C1' . 6652 1 87 . 1 1 11 11 A C2 C 13 152.945 0.005 . 1 . . . . 11 ADE C2 . 6652 1 88 . 1 1 11 11 A C8 C 13 138.987 0.000 . 1 . . . . 11 ADE C8 . 6652 1 89 . 1 1 11 11 A H1' H 1 5.903 0.004 . 1 . . . . 11 ADE H1' . 6652 1 90 . 1 1 11 11 A H2 H 1 7.343 0.020 . 1 . . . . 11 ADE H2 . 6652 1 91 . 1 1 11 11 A H2' H 1 4.557 0.001 . 1 . . . . 11 ADE H2' . 6652 1 92 . 1 1 11 11 A H61 H 1 7.896 0.008 . 1 . . . . 11 ADE H61 . 6652 1 93 . 1 1 11 11 A H62 H 1 6.444 0.015 . 1 . . . . 11 ADE H62 . 6652 1 94 . 1 1 11 11 A H8 H 1 7.722 0.028 . 1 . . . . 11 ADE H8 . 6652 1 95 . 1 1 12 12 G C8 C 13 135.678 0.000 . 1 . . . . 12 GUA C8 . 6652 1 96 . 1 1 12 12 G H1 H 1 12.566 0.004 . 1 . . . . 12 GUA H1 . 6652 1 97 . 1 1 12 12 G H1' H 1 5.589 0.011 . 1 . . . . 12 GUA H1' . 6652 1 98 . 1 1 12 12 G H2' H 1 4.384 0.017 . 1 . . . . 12 GUA H2' . 6652 1 99 . 1 1 12 12 G H21 H 1 7.895 0.000 . 1 . . . . 12 GUA H21 . 6652 1 100 . 1 1 12 12 G H22 H 1 6.015 0.000 . 1 . . . . 12 GUA H22 . 6652 1 101 . 1 1 12 12 G H8 H 1 7.155 0.014 . 1 . . . . 12 GUA H8 . 6652 1 102 . 1 1 12 12 G N1 N 15 146.782 0.000 . 1 . . . . 12 GUA N1 . 6652 1 103 . 1 1 13 13 A C1' C 13 89.775 0.000 . 1 . . . . 13 ADE C1' . 6652 1 104 . 1 1 13 13 A C2 C 13 152.941 0.015 . 1 . . . . 13 ADE C2 . 6652 1 105 . 1 1 13 13 A H1' H 1 5.848 0.005 . 1 . . . . 13 ADE H1' . 6652 1 106 . 1 1 13 13 A H2 H 1 7.159 0.016 . 1 . . . . 13 ADE H2 . 6652 1 107 . 1 1 13 13 A H2' H 1 4.370 0.001 . 1 . . . . 13 ADE H2' . 6652 1 108 . 1 1 13 13 A H61 H 1 8.002 0.004 . 1 . . . . 13 ADE H61 . 6652 1 109 . 1 1 13 13 A H62 H 1 6.418 0.000 . 1 . . . . 13 ADE H62 . 6652 1 110 . 1 1 13 13 A H8 H 1 7.704 0.018 . 1 . . . . 13 ADE H8 . 6652 1 111 . 1 1 13 13 A C8 C 13 138.996 0.000 . 1 . . . . 13 ADE C8 . 6652 1 112 . 1 1 14 14 A C1' C 13 90.527 0.000 . 1 . . . . 14 ADE C1' . 6652 1 113 . 1 1 14 14 A C2 C 13 153.900 0.000 . 1 . . . . 14 ADE C2 . 6652 1 114 . 1 1 14 14 A C8 C 13 138.786 0.000 . 1 . . . . 14 ADE C8 . 6652 1 115 . 1 1 14 14 A H1' H 1 5.928 0.001 . 1 . . . . 14 ADE H1' . 6652 1 116 . 1 1 14 14 A H2 H 1 7.735 0.027 . 1 . . . . 14 ADE H2 . 6652 1 117 . 1 1 14 14 A H2' H 1 4.299 0.000 . 1 . . . . 14 ADE H2' . 6652 1 118 . 1 1 14 14 A H61 H 1 8.266 0.000 . 1 . . . . 14 ADE H61 . 6652 1 119 . 1 1 14 14 A H62 H 1 6.536 0.000 . 1 . . . . 14 ADE H62 . 6652 1 120 . 1 1 14 14 A H8 H 1 7.848 0.030 . 1 . . . . 14 ADE H8 . 6652 1 121 . 1 1 15 15 C C1' C 13 92.349 0.000 . 1 . . . . 15 CYT C1' . 6652 1 122 . 1 1 15 15 C C5 C 13 95.878 0.000 . 1 . . . . 15 CYT C5 . 6652 1 123 . 1 1 15 15 C C6 C 13 141.404 0.000 . 1 . . . . 15 CYT C6 . 6652 1 124 . 1 1 15 15 C H1' H 1 5.388 0.001 . 1 . . . . 15 CYT H1' . 6652 1 125 . 1 1 15 15 C H2' H 1 4.089 0.003 . 1 . . . . 15 CYT H2' . 6652 1 126 . 1 1 15 15 C H41 H 1 8.290 0.000 . 1 . . . . 15 CYT H41 . 6652 1 127 . 1 1 15 15 C H42 H 1 6.924 0.002 . 1 . . . . 15 CYT H42 . 6652 1 128 . 1 1 15 15 C H5 H 1 5.173 0.003 . 1 . . . . 15 CYT H5 . 6652 1 129 . 1 1 15 15 C H6 H 1 7.493 0.020 . 1 . . . . 15 CYT H6 . 6652 1 130 . 1 1 16 16 C C5 C 13 96.169 0.000 . 1 . . . . 16 CYT C5 . 6652 1 131 . 1 1 16 16 C C6 C 13 141.398 0.000 . 1 . . . . 16 CYT C6 . 6652 1 132 . 1 1 16 16 C H1' H 1 5.593 0.004 . 1 . . . . 16 CYT H1' . 6652 1 133 . 1 1 16 16 C H2' H 1 4.538 0.002 . 1 . . . . 16 CYT H2' . 6652 1 134 . 1 1 16 16 C H41 H 1 8.441 0.000 . 1 . . . . 16 CYT H41 . 6652 1 135 . 1 1 16 16 C H42 H 1 6.749 0.000 . 1 . . . . 16 CYT H42 . 6652 1 136 . 1 1 16 16 C H5 H 1 5.432 0.004 . 1 . . . . 16 CYT H5 . 6652 1 137 . 1 1 16 16 C H6 H 1 7.668 0.002 . 1 . . . . 16 CYT H6 . 6652 1 138 . 1 1 17 17 G C1' C 13 91.822 0.000 . 1 . . . . 17 GUA C1' . 6652 1 139 . 1 1 17 17 G H1 H 1 10.321 0.003 . 1 . . . . 17 GUA H1 . 6652 1 140 . 1 1 17 17 G H1' H 1 5.734 0.007 . 1 . . . . 17 GUA H1' . 6652 1 141 . 1 1 17 17 G H2' H 1 4.573 0.006 . 1 . . . . 17 GUA H2' . 6652 1 142 . 1 1 17 17 G H22 H 1 5.713 0.004 . 1 . . . . 17 GUA H21-2 . 6652 1 143 . 1 1 17 17 G H8 H 1 7.459 0.010 . 1 . . . . 17 GUA H8 . 6652 1 144 . 1 1 17 17 G N1 N 15 143.249 0.000 . 1 . . . . 17 GUA N1 . 6652 1 145 . 1 1 18 18 G C1' C 13 91.328 0.000 . 1 . . . . 18 GUA C1' . 6652 1 146 . 1 1 18 18 G C8 C 13 135.964 0.000 . 1 . . . . 18 GUA C8 . 6652 1 147 . 1 1 18 18 G H1 H 1 10.863 0.003 . 1 . . . . 18 GUA H1 . 6652 1 148 . 1 1 18 18 G H1' H 1 5.714 0.012 . 1 . . . . 18 GUA H1' . 6652 1 149 . 1 1 18 18 G H2' H 1 4.533 0.001 . 1 . . . . 18 GUA H2' . 6652 1 150 . 1 1 18 18 G H21 H 1 6.598 0.000 . 1 . . . . 18 GUA H21 . 6652 1 151 . 1 1 18 18 G H22 H 1 6.582 0.000 . 1 . . . . 18 GUA H21-2 . 6652 1 152 . 1 1 18 18 G H8 H 1 6.956 0.007 . 1 . . . . 18 GUA H8 . 6652 1 153 . 1 1 18 18 G N1 N 15 143.376 0.000 . 1 . . . . 18 GUA N1 . 6652 1 154 . 1 1 19 19 G C1' C 13 91.697 0.000 . 1 . . . . 19 GUA C1' . 6652 1 155 . 1 1 19 19 G C8 C 13 135.309 0.000 . 1 . . . . 19 GUA C8 . 6652 1 156 . 1 1 19 19 G H1 H 1 13.312 0.005 . 1 . . . . 19 GUA H1 . 6652 1 157 . 1 1 19 19 G H1' H 1 5.760 0.009 . 1 . . . . 19 GUA H1' . 6652 1 158 . 1 1 19 19 G H2' H 1 4.504 0.001 . 1 . . . . 19 GUA H2' . 6652 1 159 . 1 1 19 19 G H21 H 1 9.019 0.008 . 1 . . . . 19 GUA H21 . 6652 1 160 . 1 1 19 19 G H22 H 1 6.656 0.004 . 1 . . . . 19 GUA H22 . 6652 1 161 . 1 1 19 19 G H8 H 1 6.960 0.006 . 1 . . . . 19 GUA H8 . 6652 1 162 . 1 1 19 19 G N1 N 15 148.363 0.000 . 1 . . . . 19 GUA N1 . 6652 1 163 . 1 1 20 20 G C1' C 13 92.671 0.000 . 1 . . . . 20 GUA C1' . 6652 1 164 . 1 1 20 20 G C8 C 13 135.912 0.000 . 1 . . . . 20 GUA C8 . 6652 1 165 . 1 1 20 20 G H1 H 1 11.287 0.003 . 1 . . . . 20 GUA H1 . 6652 1 166 . 1 1 20 20 G H1' H 1 5.593 0.015 . 1 . . . . 20 GUA H1' . 6652 1 167 . 1 1 20 20 G H2' H 1 4.197 0.003 . 1 . . . . 20 GUA H2' . 6652 1 168 . 1 1 20 20 G H21 H 1 8.333 0.003 . 1 . . . . 20 GUA H21 . 6652 1 169 . 1 1 20 20 G H22 H 1 6.852 0.000 . 1 . . . . 20 GUA H22 . 6652 1 170 . 1 1 20 20 G H8 H 1 7.294 0.023 . 1 . . . . 20 GUA H8 . 6652 1 171 . 1 1 20 20 G N1 N 15 146.520 0.000 . 1 . . . . 20 GUA N1 . 6652 1 172 . 1 1 21 21 A C1' C 13 92.657 0.000 . 1 . . . . 21 ADE C1' . 6652 1 173 . 1 1 21 21 A C2 C 13 152.145 0.000 . 1 . . . . 21 ADE C2 . 6652 1 174 . 1 1 21 21 A C8 C 13 142.195 0.000 . 1 . . . . 21 ADE C8 . 6652 1 175 . 1 1 21 21 A H1' H 1 5.580 0.007 . 1 . . . . 21 ADE H1' . 6652 1 176 . 1 1 21 21 A H2 H 1 6.935 0.003 . 1 . . . . 21 ADE H2 . 6652 1 177 . 1 1 21 21 A H2' H 1 4.724 0.001 . 1 . . . . 21 ADE H2' . 6652 1 178 . 1 1 21 21 A H8 H 1 8.505 0.012 . 1 . . . . 21 ADE H8 . 6652 1 179 . 1 1 22 22 A C1' C 13 92.814 0.000 . 1 . . . . 22 ADE C1' . 6652 1 180 . 1 1 22 22 A C2 C 13 156.652 0.023 . 1 . . . . 22 ADE C2 . 6652 1 181 . 1 1 22 22 A C8 C 13 140.576 0.000 . 1 . . . . 22 ADE C8 . 6652 1 182 . 1 1 22 22 A H1' H 1 5.521 0.004 . 1 . . . . 22 ADE H1' . 6652 1 183 . 1 1 22 22 A H2 H 1 7.863 0.028 . 1 . . . . 22 ADE H2 . 6652 1 184 . 1 1 22 22 A H2' H 1 4.279 0.001 . 1 . . . . 22 ADE H2' . 6652 1 185 . 1 1 22 22 A H8 H 1 8.007 0.010 . 1 . . . . 22 ADE H8 . 6652 1 186 . 1 1 23 23 A C1' C 13 91.564 0.000 . 1 . . . . 23 ADE C1' . 6652 1 187 . 1 1 23 23 A C2 C 13 157.746 0.004 . 1 . . . . 23 ADE C2 . 6652 1 188 . 1 1 23 23 A C8 C 13 141.828 0.000 . 1 . . . . 23 ADE C8 . 6652 1 189 . 1 1 23 23 A H1' H 1 5.710 0.004 . 1 . . . . 23 ADE H1' . 6652 1 190 . 1 1 23 23 A H2 H 1 8.681 0.021 . 1 . . . . 23 ADE H2 . 6652 1 191 . 1 1 23 23 A H2' H 1 4.457 0.002 . 1 . . . . 23 ADE H2' . 6652 1 192 . 1 1 23 23 A H8 H 1 8.325 0.024 . 1 . . . . 23 ADE H8 . 6652 1 193 . 1 1 24 24 C C1' C 13 93.190 0.000 . 1 . . . . 24 CYT C1' . 6652 1 194 . 1 1 24 24 C C5 C 13 97.811 0.000 . 1 . . . . 24 CYT C5 . 6652 1 195 . 1 1 24 24 C H1' H 1 3.282 0.022 . 1 . . . . 24 CYT H1' . 6652 1 196 . 1 1 24 24 C H2' H 1 4.418 0.015 . 1 . . . . 24 CYT H2' . 6652 1 197 . 1 1 24 24 C H3' H 1 3.910 0.002 . 1 . . . . 24 CYT H3' . 6652 1 198 . 1 1 24 24 C H4' H 1 4.253 0.004 . 1 . . . . 24 CYT H4' . 6652 1 199 . 1 1 24 24 C H41 H 1 8.573 0.003 . 1 . . . . 24 CYT H41 . 6652 1 200 . 1 1 24 24 C H42 H 1 7.093 0.008 . 1 . . . . 24 CYT H42 . 6652 1 201 . 1 1 24 24 C H5 H 1 6.093 0.026 . 1 . . . . 24 CYT H5 . 6652 1 202 . 1 1 24 24 C H6 H 1 7.693 0.002 . 1 . . . . 24 CYT H6 . 6652 1 203 . 1 1 25 25 U C1' C 13 92.802 0.000 . 1 . . . . 25 URI C1' . 6652 1 204 . 1 1 25 25 U C5 C 13 103.077 0.000 . 1 . . . . 25 URI C5 . 6652 1 205 . 1 1 25 25 U H1' H 1 5.492 0.009 . 1 . . . . 25 URI H1' . 6652 1 206 . 1 1 25 25 U H2' H 1 4.179 0.008 . 1 . . . . 25 URI H2' . 6652 1 207 . 1 1 25 25 U H3 H 1 11.624 0.005 . 1 . . . . 25 URI H3 . 6652 1 208 . 1 1 25 25 U H5 H 1 5.624 0.007 . 1 . . . . 25 URI H5 . 6652 1 209 . 1 1 25 25 U H6 H 1 8.023 0.005 . 1 . . . . 25 URI H6 . 6652 1 210 . 1 1 25 25 U N3 N 15 157.774 0.000 . 1 . . . . 25 URI N3 . 6652 1 211 . 1 1 26 26 U C1' C 13 92.405 0.000 . 1 . . . . 26 URI C1' . 6652 1 212 . 1 1 26 26 U H1' H 1 5.643 0.016 . 1 . . . . 26 URI H1' . 6652 1 213 . 1 1 26 26 U H2' H 1 4.300 0.004 . 1 . . . . 26 URI H2' . 6652 1 214 . 1 1 26 26 U H3 H 1 11.700 0.006 . 1 . . . . 26 URI H3 . 6652 1 215 . 1 1 26 26 U H5 H 1 5.648 0.008 . 1 . . . . 26 URI H5 . 6652 1 216 . 1 1 26 26 U H6 H 1 8.062 0.005 . 1 . . . . 26 URI H6 . 6652 1 217 . 1 1 26 26 U N3 N 15 158.510 0.000 . 1 . . . . 26 URI N3 . 6652 1 218 . 1 1 27 27 G C8 C 13 137.750 0.000 . 1 . . . . 27 GUA C8 . 6652 1 219 . 1 1 27 27 G H1 H 1 12.421 0.011 . 1 . . . . 27 GUA H1 . 6652 1 220 . 1 1 27 27 G H1' H 1 5.742 0.002 . 1 . . . . 27 GUA H1' . 6652 1 221 . 1 1 27 27 G H2' H 1 4.695 0.013 . 1 . . . . 27 GUA H2' . 6652 1 222 . 1 1 27 27 G H8 H 1 8.032 0.014 . 1 . . . . 27 GUA H8 . 6652 1 223 . 1 1 27 27 G N1 N 15 146.767 0.000 . 1 . . . . 27 GUA N1 . 6652 1 224 . 1 1 28 28 G C8 C 13 135.703 0.000 . 1 . . . . 28 GUA C8 . 6652 1 225 . 1 1 28 28 G H1 H 1 13.205 0.004 . 1 . . . . 28 GUA H1 . 6652 1 226 . 1 1 28 28 G H1' H 1 5.729 0.001 . 1 . . . . 28 GUA H1' . 6652 1 227 . 1 1 28 28 G H2' H 1 4.364 0.002 . 1 . . . . 28 GUA H2' . 6652 1 228 . 1 1 28 28 G H21 H 1 8.394 0.000 . 1 . . . . 28 GUA H21 . 6652 1 229 . 1 1 28 28 G H22 H 1 6.112 0.000 . 1 . . . . 28 GUA H22 . 6652 1 230 . 1 1 28 28 G H8 H 1 7.322 0.017 . 1 . . . . 28 GUA H8 . 6652 1 231 . 1 1 28 28 G N1 N 15 147.956 0.000 . 1 . . . . 28 GUA N1 . 6652 1 232 . 1 1 29 29 U C1' C 13 92.384 0.000 . 1 . . . . 29 URI C1' . 6652 1 233 . 1 1 29 29 U C5 C 13 101.431 0.000 . 1 . . . . 29 URI C5 . 6652 1 234 . 1 1 29 29 U H1' H 1 5.562 0.012 . 1 . . . . 29 URI H1' . 6652 1 235 . 1 1 29 29 U H2' H 1 4.374 0.007 . 1 . . . . 29 URI H2' . 6652 1 236 . 1 1 29 29 U H3 H 1 14.495 0.003 . 1 . . . . 29 URI H3 . 6652 1 237 . 1 1 29 29 U H5 H 1 5.026 0.008 . 1 . . . . 29 URI H5 . 6652 1 238 . 1 1 29 29 U H6 H 1 7.847 0.005 . 1 . . . . 29 URI H6 . 6652 1 239 . 1 1 29 29 U N3 N 15 162.333 0.000 . 1 . . . . 29 URI N3 . 6652 1 240 . 1 1 30 30 U C5 C 13 102.413 0.000 . 1 . . . . 30 URI C5 . 6652 1 241 . 1 1 30 30 U H1' H 1 5.682 0.003 . 1 . . . . 30 URI H1' . 6652 1 242 . 1 1 30 30 U H2' H 1 4.455 0.006 . 1 . . . . 30 URI H2' . 6652 1 243 . 1 1 30 30 U H3 H 1 14.004 0.005 . 1 . . . . 30 URI H3 . 6652 1 244 . 1 1 30 30 U H5 H 1 5.588 0.015 . 1 . . . . 30 URI H5 . 6652 1 245 . 1 1 30 30 U H6 H 1 7.976 0.010 . 1 . . . . 30 URI H6 . 6652 1 246 . 1 1 30 30 U N3 N 15 162.129 0.000 . 1 . . . . 30 URI N3 . 6652 1 247 . 1 1 31 31 C H1' H 1 5.480 0.001 . 1 . . . . 31 CYT H1' . 6652 1 248 . 1 1 31 31 C H2' H 1 4.291 0.004 . 1 . . . . 31 CYT H2' . 6652 1 249 . 1 1 31 31 C H41 H 1 8.387 0.004 . 1 . . . . 31 CYT H41 . 6652 1 250 . 1 1 31 31 C H42 H 1 6.893 0.007 . 1 . . . . 31 CYT H42 . 6652 1 251 . 1 1 31 31 C H5 H 1 5.677 0.002 . 1 . . . . 31 CYT H5 . 6652 1 252 . 1 1 31 31 C H6 H 1 7.786 0.002 . 1 . . . . 31 CYT H6 . 6652 1 253 . 1 1 32 32 U C1' C 13 92.612 0.000 . 1 . . . . 32 URI C1' . 6652 1 254 . 1 1 32 32 U C5 C 13 102.113 0.000 . 1 . . . . 32 URI C5 . 6652 1 255 . 1 1 32 32 U H1' H 1 5.442 0.007 . 1 . . . . 32 URI H1' . 6652 1 256 . 1 1 32 32 U H2' H 1 4.413 0.004 . 1 . . . . 32 URI H2' . 6652 1 257 . 1 1 32 32 U H3 H 1 13.995 0.008 . 1 . . . . 32 URI H3 . 6652 1 258 . 1 1 32 32 U H5 H 1 5.382 0.012 . 1 . . . . 32 URI H5 . 6652 1 259 . 1 1 32 32 U H6 H 1 7.865 0.008 . 1 . . . . 32 URI H6 . 6652 1 260 . 1 1 32 32 U N3 N 15 162.720 0.000 . 1 . . . . 32 URI N3 . 6652 1 261 . 1 1 33 33 U C1' C 13 91.582 0.000 . 1 . . . . 33 URI C1' . 6652 1 262 . 1 1 33 33 U C5 C 13 102.135 0.000 . 1 . . . . 33 URI C5 . 6652 1 263 . 1 1 33 33 U C6 C 13 142.651 0.000 . 1 . . . . 33 URI C6 . 6652 1 264 . 1 1 33 33 U H1' H 1 5.575 0.008 . 1 . . . . 33 URI H1' . 6652 1 265 . 1 1 33 33 U H2' H 1 4.417 0.004 . 1 . . . . 33 URI H2' . 6652 1 266 . 1 1 33 33 U H3 H 1 13.641 0.004 . 1 . . . . 33 URI H3 . 6652 1 267 . 1 1 33 33 U H5 H 1 5.551 0.004 . 1 . . . . 33 URI H5 . 6652 1 268 . 1 1 33 33 U H6 H 1 7.945 0.012 . 1 . . . . 33 URI H6 . 6652 1 269 . 1 1 33 33 U N3 N 15 162.472 0.000 . 1 . . . . 33 URI N3 . 6652 1 270 . 1 1 34 34 C C1' C 13 92.558 0.000 . 1 . . . . 34 CYT C1' . 6652 1 271 . 1 1 34 34 C C5 C 13 96.132 0.000 . 1 . . . . 34 CYT C5 . 6652 1 272 . 1 1 34 34 C H1' H 1 5.448 0.023 . 1 . . . . 34 CYT H1' . 6652 1 273 . 1 1 34 34 C H2' H 1 4.242 0.003 . 1 . . . . 34 CYT H2' . 6652 1 274 . 1 1 34 34 C H41 H 1 8.378 0.002 . 1 . . . . 34 CYT H41 . 6652 1 275 . 1 1 34 34 C H42 H 1 7.072 0.000 . 1 . . . . 34 CYT H42 . 6652 1 276 . 1 1 34 34 C H5 H 1 5.692 0.011 . 1 . . . . 34 CYT H5 . 6652 1 277 . 1 1 34 34 C H6 H 1 7.889 0.002 . 1 . . . . 34 CYT H6 . 6652 1 278 . 1 1 35 35 C C1' C 13 92.558 0.000 . 1 . . . . 35 CYT C1' . 6652 1 279 . 1 1 35 35 C C5 C 13 96.305 0.000 . 1 . . . . 35 CYT C5 . 6652 1 280 . 1 1 35 35 C H1' H 1 5.487 0.000 . 1 . . . . 35 CYT H1' . 6652 1 281 . 1 1 35 35 C H2' H 1 4.156 0.000 . 1 . . . . 35 CYT H2' . 6652 1 282 . 1 1 35 35 C H41 H 1 8.056 0.000 . 1 . . . . 35 CYT H41 . 6652 1 283 . 1 1 35 35 C H42 H 1 6.555 0.009 . 1 . . . . 35 CYT H42 . 6652 1 284 . 1 1 35 35 C H5 H 1 5.381 0.013 . 1 . . . . 35 CYT H5 . 6652 1 285 . 1 1 35 35 C H6 H 1 7.739 0.001 . 1 . . . . 35 CYT H6 . 6652 1 286 . 1 1 36 36 U H1' H 1 5.586 0.002 . 1 . . . . 36 URI H1' . 6652 1 287 . 1 1 36 36 U C5 C 13 102.884 0.000 . 1 . . . . 36 URI C5 . 6652 1 288 . 1 1 36 36 U H2' H 1 4.359 0.004 . 1 . . . . 36 URI H2' . 6652 1 289 . 1 1 36 36 U H3 H 1 11.496 0.005 . 1 . . . . 36 URI H3 . 6652 1 290 . 1 1 36 36 U H5 H 1 5.616 0.007 . 1 . . . . 36 URI H5 . 6652 1 291 . 1 1 36 36 U H6 H 1 7.736 0.003 . 1 . . . . 36 URI H6 . 6652 1 292 . 1 1 36 36 U N3 N 15 159.320 0.000 . 1 . . . . 36 URI N3 . 6652 1 293 . 1 1 37 37 A C1' C 13 88.517 0.000 . 1 . . . . 37 ADE C1' . 6652 1 294 . 1 1 37 37 A C2 C 13 153.300 0.000 . 1 . . . . 37 ADE C2 . 6652 1 295 . 1 1 37 37 A C8 C 13 139.881 0.000 . 1 . . . . 37 ADE C8 . 6652 1 296 . 1 1 37 37 A H1' H 1 7.198 0.019 . 1 . . . . 37 ADE H1' . 6652 1 297 . 1 1 37 37 A H2 H 1 6.836 0.017 . 1 . . . . 37 ADE H2 . 6652 1 298 . 1 1 37 37 A H2' H 1 4.288 0.003 . 1 . . . . 37 ADE H2' . 6652 1 299 . 1 1 37 37 A H3' H 1 4.999 0.002 . 1 . . . . 37 ADE H3' . 6652 1 300 . 1 1 37 37 A H8 H 1 7.913 0.016 . 1 . . . . 37 ADE H8 . 6652 1 301 . 1 1 37 37 A HO2' H 1 6.943 0.000 . 1 . . . . 37 ADE HO2' . 6652 1 302 . 1 1 38 38 A C1' C 13 91.394 0.000 . 1 . . . . 38 ADE C1' . 6652 1 303 . 1 1 38 38 A C2 C 13 153.314 0.000 . 1 . . . . 38 ADE C2 . 6652 1 304 . 1 1 38 38 A H1' H 1 3.699 0.012 . 1 . . . . 38 ADE H1' . 6652 1 305 . 1 1 38 38 A H2 H 1 7.960 0.011 . 1 . . . . 38 ADE H2 . 6652 1 306 . 1 1 38 38 A H2' H 1 4.444 0.001 . 1 . . . . 38 ADE H2' . 6652 1 307 . 1 1 38 38 A H8 H 1 7.613 0.002 . 1 . . . . 38 ADE H8 . 6652 1 308 . 1 1 39 39 G C1' C 13 91.062 0.000 . 1 . . . . 39 GUA C1' . 6652 1 309 . 1 1 39 39 G C8 C 13 136.741 0.000 . 1 . . . . 39 GUA C8 . 6652 1 310 . 1 1 39 39 G H1 H 1 11.289 0.020 . 1 . . . . 39 GUA H1 . 6652 1 311 . 1 1 39 39 G H1' H 1 4.941 0.002 . 1 . . . . 39 GUA H1' . 6652 1 312 . 1 1 39 39 G H2' H 1 4.301 0.000 . 1 . . . . 39 GUA H2' . 6652 1 313 . 1 1 39 39 G H21 H 1 6.390 0.003 . 1 . . . . 39 GUA H21,2 . 6652 1 314 . 1 1 39 39 G H22 H 1 6.397 0.000 . 1 . . . . 39 GUA H21-2 . 6652 1 315 . 1 1 39 39 G H8 H 1 7.402 0.004 . 1 . . . . 39 GUA H8 . 6652 1 316 . 1 1 39 39 G N1 N 15 143.440 0.000 . 1 . . . . 39 GUA N1 . 6652 1 317 . 1 1 40 40 U C1' C 13 92.065 0.000 . 1 . . . . 40 URI C1' . 6652 1 318 . 1 1 40 40 U C5 C 13 101.857 0.000 . 1 . . . . 40 URI C5 . 6652 1 319 . 1 1 40 40 U C6 C 13 141.318 0.000 . 1 . . . . 40 URI C6 . 6652 1 320 . 1 1 40 40 U H1' H 1 5.342 0.007 . 1 . . . . 40 URI H1' . 6652 1 321 . 1 1 40 40 U H2' H 1 4.262 0.003 . 1 . . . . 40 URI H2' . 6652 1 322 . 1 1 40 40 U H3 H 1 14.201 0.014 . 1 . . . . 40 URI H3 . 6652 1 323 . 1 1 40 40 U H5 H 1 5.369 0.010 . 1 . . . . 40 URI H5 . 6652 1 324 . 1 1 40 40 U H6 H 1 7.617 0.006 . 1 . . . . 40 URI H6 . 6652 1 325 . 1 1 40 40 U N3 N 15 164.361 0.000 . 1 . . . . 40 URI N3 . 6652 1 326 . 1 1 41 41 C C1' C 13 92.374 0.000 . 1 . . . . 41 CYT C1' . 6652 1 327 . 1 1 41 41 C C5 C 13 96.132 0.000 . 1 . . . . 41 CYT C5 . 6652 1 328 . 1 1 41 41 C H1' H 1 5.549 0.022 . 1 . . . . 41 CYT H1' . 6652 1 329 . 1 1 41 41 C H2' H 1 4.263 0.016 . 1 . . . . 41 CYT H2' . 6652 1 330 . 1 1 41 41 C H41 H 1 8.300 0.002 . 1 . . . . 41 CYT H41 . 6652 1 331 . 1 1 41 41 C H42 H 1 6.978 0.003 . 1 . . . . 41 CYT H42 . 6652 1 332 . 1 1 41 41 C H5 H 1 5.552 0.021 . 1 . . . . 41 CYT H5 . 6652 1 333 . 1 1 41 41 C H6 H 1 7.887 0.001 . 1 . . . . 41 CYT H6 . 6652 1 334 . 1 1 42 42 C C1' C 13 92.356 0.000 . 1 . . . . 42 CYT C1' . 6652 1 335 . 1 1 42 42 C C5 C 13 96.648 0.000 . 1 . . . . 42 CYT C5 . 6652 1 336 . 1 1 42 42 C H1' H 1 5.457 0.019 . 1 . . . . 42 CYT H1' . 6652 1 337 . 1 1 42 42 C H2' H 1 4.319 0.002 . 1 . . . . 42 CYT H2' . 6652 1 338 . 1 1 42 42 C H41 H 1 8.355 0.004 . 1 . . . . 42 CYT H41 . 6652 1 339 . 1 1 42 42 C H42 H 1 6.860 0.004 . 1 . . . . 42 CYT H42 . 6652 1 340 . 1 1 42 42 C H5 H 1 5.406 0.018 . 1 . . . . 42 CYT H5 . 6652 1 341 . 1 1 42 42 C H6 H 1 7.664 0.003 . 1 . . . . 42 CYT H6 . 6652 1 342 . 1 1 43 43 U C1' C 13 91.318 0.000 . 1 . . . . 43 URI C1' . 6652 1 343 . 1 1 43 43 U C5 C 13 102.756 0.000 . 1 . . . . 43 URI C5 . 6652 1 344 . 1 1 43 43 U H1' H 1 5.731 0.009 . 1 . . . . 43 URI H1' . 6652 1 345 . 1 1 43 43 U H2' H 1 3.996 0.009 . 1 . . . . 43 URI H2' . 6652 1 346 . 1 1 43 43 U H3 H 1 11.844 0.009 . 1 . . . . 43 URI H3 . 6652 1 347 . 1 1 43 43 U H3' H 1 4.156 0.000 . 1 . . . . 43 URI H3' . 6652 1 348 . 1 1 43 43 U H5 H 1 5.611 0.006 . 1 . . . . 43 URI H5 . 6652 1 349 . 1 1 43 43 U H6 H 1 7.750 0.006 . 1 . . . . 43 URI H6 . 6652 1 350 . 1 1 43 43 U N3 N 15 158.029 0.000 . 1 . . . . 43 URI N3 . 6652 1 stop_ save_