################################### # 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_shift_set_25C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_25C _Assigned_chem_shift_list.Entry_ID 6562 _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 . 6562 1 . . 2 $sample_2 . 6562 1 . . 3 $sample_3 . 6562 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 C5' C 13 65.412 0.400 . 1 . . . . . . . . 6562 1 2 . 1 1 1 1 G H5' H 1 4.268 0.020 . 2 . . . . . . . . 6562 1 3 . 1 1 1 1 G H5'' H 1 4.452 0.020 . 2 . . . . . . . . 6562 1 4 . 1 1 1 1 G C4' C 13 81.814 0.400 . 1 . . . . . . . . 6562 1 5 . 1 1 1 1 G H4' H 1 4.538 0.020 . 1 . . . . . . . . 6562 1 6 . 1 1 1 1 G C3' C 13 72.811 0.400 . 1 . . . . . . . . 6562 1 7 . 1 1 1 1 G H3' H 1 4.685 0.020 . 1 . . . . . . . . 6562 1 8 . 1 1 1 1 G C2' C 13 73.877 0.400 . 1 . . . . . . . . 6562 1 9 . 1 1 1 1 G H2' H 1 4.796 0.020 . 1 . . . . . . . . 6562 1 10 . 1 1 1 1 G C1' C 13 90.834 0.400 . 1 . . . . . . . . 6562 1 11 . 1 1 1 1 G H1' H 1 5.803 0.020 . 1 . . . . . . . . 6562 1 12 . 1 1 1 1 G N9 N 15 170.912 0.400 . 1 . . . . . . . . 6562 1 13 . 1 1 1 1 G N1 N 15 149.850 0.400 . 1 . . . . . . . . 6562 1 14 . 1 1 1 1 G H1 H 1 12.884 0.020 . 1 . . . . . . . . 6562 1 15 . 1 1 1 1 G N7 N 15 231.543 0.400 . 1 . . . . . . . . 6562 1 16 . 1 1 1 1 G C8 C 13 138.039 0.400 . 1 . . . . . . . . 6562 1 17 . 1 1 1 1 G H8 H 1 8.191 0.020 . 1 . . . . . . . . 6562 1 18 . 1 1 2 2 G P P 31 -0.599 0.000 . 1 . . . . . . . . 6562 1 19 . 1 1 2 2 G C5' C 13 64.094 0.400 . 1 . . . . . . . . 6562 1 20 . 1 1 2 2 G H5' H 1 4.204 0.020 . 2 . . . . . . . . 6562 1 21 . 1 1 2 2 G H5'' H 1 4.510 0.020 . 2 . . . . . . . . 6562 1 22 . 1 1 2 2 G C4' C 13 80.795 0.400 . 1 . . . . . . . . 6562 1 23 . 1 1 2 2 G H4' H 1 4.502 0.020 . 1 . . . . . . . . 6562 1 24 . 1 1 2 2 G C3' C 13 71.237 0.400 . 1 . . . . . . . . 6562 1 25 . 1 1 2 2 G H3' H 1 4.499 0.020 . 1 . . . . . . . . 6562 1 26 . 1 1 2 2 G C2' C 13 73.889 0.400 . 1 . . . . . . . . 6562 1 27 . 1 1 2 2 G H2' H 1 4.667 0.020 . 1 . . . . . . . . 6562 1 28 . 1 1 2 2 G C1' C 13 91.874 0.400 . 1 . . . . . . . . 6562 1 29 . 1 1 2 2 G H1' H 1 5.894 0.020 . 1 . . . . . . . . 6562 1 30 . 1 1 2 2 G N9 N 15 171.962 0.400 . 1 . . . . . . . . 6562 1 31 . 1 1 2 2 G N1 N 15 147.172 0.400 . 1 . . . . . . . . 6562 1 32 . 1 1 2 2 G H1 H 1 11.640 0.020 . 1 . . . . . . . . 6562 1 33 . 1 1 2 2 G N7 N 15 233.846 0.400 . 1 . . . . . . . . 6562 1 34 . 1 1 2 2 G C8 C 13 135.647 0.400 . 1 . . . . . . . . 6562 1 35 . 1 1 2 2 G H8 H 1 7.533 0.020 . 1 . . . . . . . . 6562 1 36 . 1 1 3 3 C P P 31 -1.054 0.000 . 1 . . . . . . . . 6562 1 37 . 1 1 3 3 C C5' C 13 62.755 0.400 . 1 . . . . . . . . 6562 1 38 . 1 1 3 3 C H5' H 1 4.080 0.020 . 2 . . . . . . . . 6562 1 39 . 1 1 3 3 C H5'' H 1 4.513 0.020 . 2 . . . . . . . . 6562 1 40 . 1 1 3 3 C C4' C 13 80.275 0.400 . 1 . . . . . . . . 6562 1 41 . 1 1 3 3 C H4' H 1 4.388 0.020 . 1 . . . . . . . . 6562 1 42 . 1 1 3 3 C C3' C 13 70.700 0.400 . 1 . . . . . . . . 6562 1 43 . 1 1 3 3 C H3' H 1 4.539 0.020 . 1 . . . . . . . . 6562 1 44 . 1 1 3 3 C C2' C 13 74.389 0.400 . 1 . . . . . . . . 6562 1 45 . 1 1 3 3 C H2' H 1 4.466 0.020 . 1 . . . . . . . . 6562 1 46 . 1 1 3 3 C C1' C 13 92.165 0.400 . 1 . . . . . . . . 6562 1 47 . 1 1 3 3 C H1' H 1 5.515 0.020 . 1 . . . . . . . . 6562 1 48 . 1 1 3 3 C N1 N 15 152.329 0.400 . 1 . . . . . . . . 6562 1 49 . 1 1 3 3 C N4 N 15 100.405 0.400 . 1 . . . . . . . . 6562 1 50 . 1 1 3 3 C H41 H 1 6.684 0.020 . 2 . . . . . . . . 6562 1 51 . 1 1 3 3 C H42 H 1 8.234 0.020 . 2 . . . . . . . . 6562 1 52 . 1 1 3 3 C C5 C 13 96.643 0.400 . 1 . . . . . . . . 6562 1 53 . 1 1 3 3 C H5 H 1 5.475 0.020 . 1 . . . . . . . . 6562 1 54 . 1 1 3 3 C C6 C 13 138.451 0.400 . 1 . . . . . . . . 6562 1 55 . 1 1 3 3 C H6 H 1 7.677 0.020 . 1 . . . . . . . . 6562 1 56 . 1 1 4 4 G P P 31 -0.498 0.000 . 1 . . . . . . . . 6562 1 57 . 1 1 4 4 G C5' C 13 64.590 0.400 . 1 . . . . . . . . 6562 1 58 . 1 1 4 4 G H5' H 1 4.072 0.020 . 2 . . . . . . . . 6562 1 59 . 1 1 4 4 G H5'' H 1 4.416 0.020 . 2 . . . . . . . . 6562 1 60 . 1 1 4 4 G C4' C 13 80.746 0.400 . 1 . . . . . . . . 6562 1 61 . 1 1 4 4 G H4' H 1 4.451 0.020 . 1 . . . . . . . . 6562 1 62 . 1 1 4 4 G C3' C 13 71.772 0.400 . 1 . . . . . . . . 6562 1 63 . 1 1 4 4 G H3' H 1 4.473 0.020 . 1 . . . . . . . . 6562 1 64 . 1 1 4 4 G C2' C 13 73.877 0.400 . 1 . . . . . . . . 6562 1 65 . 1 1 4 4 G H2' H 1 4.491 0.020 . 1 . . . . . . . . 6562 1 66 . 1 1 4 4 G C1' C 13 91.892 0.400 . 1 . . . . . . . . 6562 1 67 . 1 1 4 4 G H1' H 1 5.692 0.020 . 1 . . . . . . . . 6562 1 68 . 1 1 4 4 G N9 N 15 170.482 0.400 . 1 . . . . . . . . 6562 1 69 . 1 1 4 4 G N1 N 15 148.942 0.400 . 1 . . . . . . . . 6562 1 70 . 1 1 4 4 G H1 H 1 12.835 0.020 . 1 . . . . . . . . 6562 1 71 . 1 1 4 4 G N7 N 15 236.864 0.400 . 1 . . . . . . . . 6562 1 72 . 1 1 4 4 G C8 C 13 134.621 0.400 . 1 . . . . . . . . 6562 1 73 . 1 1 4 4 G H8 H 1 7.468 0.020 . 1 . . . . . . . . 6562 1 74 . 1 1 5 5 U P P 31 -1.424 0.000 . 1 . . . . . . . . 6562 1 75 . 1 1 5 5 U C5' C 13 63.011 0.400 . 1 . . . . . . . . 6562 1 76 . 1 1 5 5 U H5' H 1 4.059 0.020 . 2 . . . . . . . . 6562 1 77 . 1 1 5 5 U H5'' H 1 4.532 0.020 . 2 . . . . . . . . 6562 1 78 . 1 1 5 5 U C4' C 13 80.504 0.400 . 1 . . . . . . . . 6562 1 79 . 1 1 5 5 U H4' H 1 4.398 0.020 . 1 . . . . . . . . 6562 1 80 . 1 1 5 5 U C3' C 13 70.698 0.400 . 1 . . . . . . . . 6562 1 81 . 1 1 5 5 U H3' H 1 4.458 0.020 . 1 . . . . . . . . 6562 1 82 . 1 1 5 5 U C2' C 13 73.864 0.400 . 1 . . . . . . . . 6562 1 83 . 1 1 5 5 U H2' H 1 4.397 0.020 . 1 . . . . . . . . 6562 1 84 . 1 1 5 5 U C1' C 13 92.438 0.400 . 1 . . . . . . . . 6562 1 85 . 1 1 5 5 U H1' H 1 5.515 0.020 . 1 . . . . . . . . 6562 1 86 . 1 1 5 5 U N1 N 15 148.091 0.400 . 1 . . . . . . . . 6562 1 87 . 1 1 5 5 U N3 N 15 164.043 0.400 . 1 . . . . . . . . 6562 1 88 . 1 1 5 5 U H3 H 1 14.283 0.020 . 1 . . . . . . . . 6562 1 89 . 1 1 5 5 U C5 C 13 101.212 0.400 . 1 . . . . . . . . 6562 1 90 . 1 1 5 5 U H5 H 1 5.039 0.020 . 1 . . . . . . . . 6562 1 91 . 1 1 5 5 U C6 C 13 140.473 0.400 . 1 . . . . . . . . 6562 1 92 . 1 1 5 5 U H6 H 1 7.787 0.020 . 1 . . . . . . . . 6562 1 93 . 1 1 6 6 U P P 31 -1.117 0.000 . 1 . . . . . . . . 6562 1 94 . 1 1 6 6 U C5' C 13 63.160 0.400 . 1 . . . . . . . . 6562 1 95 . 1 1 6 6 U H5' H 1 4.066 0.020 . 2 . . . . . . . . 6562 1 96 . 1 1 6 6 U H5'' H 1 4.512 0.020 . 2 . . . . . . . . 6562 1 97 . 1 1 6 6 U C4' C 13 80.623 0.400 . 1 . . . . . . . . 6562 1 98 . 1 1 6 6 U H4' H 1 4.389 0.020 . 1 . . . . . . . . 6562 1 99 . 1 1 6 6 U C3' C 13 70.902 0.400 . 1 . . . . . . . . 6562 1 100 . 1 1 6 6 U H3' H 1 4.465 0.020 . 1 . . . . . . . . 6562 1 101 . 1 1 6 6 U C2' C 13 74.067 0.400 . 1 . . . . . . . . 6562 1 102 . 1 1 6 6 U H2' H 1 4.370 0.020 . 1 . . . . . . . . 6562 1 103 . 1 1 6 6 U C1' C 13 92.155 0.400 . 1 . . . . . . . . 6562 1 104 . 1 1 6 6 U H1' H 1 5.614 0.020 . 1 . . . . . . . . 6562 1 105 . 1 1 6 6 U N1 N 15 148.718 0.400 . 1 . . . . . . . . 6562 1 106 . 1 1 6 6 U N3 N 15 164.119 0.400 . 1 . . . . . . . . 6562 1 107 . 1 1 6 6 U H3 H 1 13.645 0.020 . 1 . . . . . . . . 6562 1 108 . 1 1 6 6 U C5 C 13 101.938 0.400 . 1 . . . . . . . . 6562 1 109 . 1 1 6 6 U H5 H 1 5.523 0.020 . 1 . . . . . . . . 6562 1 110 . 1 1 6 6 U C6 C 13 141.051 0.400 . 1 . . . . . . . . 6562 1 111 . 1 1 6 6 U H6 H 1 7.951 0.020 . 1 . . . . . . . . 6562 1 112 . 1 1 7 7 C P P 31 -0.794 0.000 . 1 . . . . . . . . 6562 1 113 . 1 1 7 7 C C5' C 13 63.829 0.400 . 1 . . . . . . . . 6562 1 114 . 1 1 7 7 C H5' H 1 4.052 0.020 . 2 . . . . . . . . 6562 1 115 . 1 1 7 7 C H5'' H 1 4.424 0.020 . 2 . . . . . . . . 6562 1 116 . 1 1 7 7 C C4' C 13 80.517 0.400 . 1 . . . . . . . . 6562 1 117 . 1 1 7 7 C H4' H 1 4.343 0.020 . 1 . . . . . . . . 6562 1 118 . 1 1 7 7 C C3' C 13 71.241 0.400 . 1 . . . . . . . . 6562 1 119 . 1 1 7 7 C H3' H 1 4.286 0.020 . 1 . . . . . . . . 6562 1 120 . 1 1 7 7 C C2' C 13 74.153 0.400 . 1 . . . . . . . . 6562 1 121 . 1 1 7 7 C H2' H 1 4.480 0.020 . 1 . . . . . . . . 6562 1 122 . 1 1 7 7 C C1' C 13 92.456 0.400 . 1 . . . . . . . . 6562 1 123 . 1 1 7 7 C H1' H 1 5.464 0.020 . 1 . . . . . . . . 6562 1 124 . 1 1 7 7 C N1 N 15 152.474 0.400 . 1 . . . . . . . . 6562 1 125 . 1 1 7 7 C N4 N 15 99.100 0.400 . 1 . . . . . . . . 6562 1 126 . 1 1 7 7 C H41 H 1 6.636 0.020 . 2 . . . . . . . . 6562 1 127 . 1 1 7 7 C H42 H 1 8.046 0.020 . 2 . . . . . . . . 6562 1 128 . 1 1 7 7 C C5 C 13 96.321 0.400 . 1 . . . . . . . . 6562 1 129 . 1 1 7 7 C H5 H 1 5.463 0.020 . 1 . . . . . . . . 6562 1 130 . 1 1 7 7 C C6 C 13 139.505 0.400 . 1 . . . . . . . . 6562 1 131 . 1 1 7 7 C H6 H 1 7.603 0.020 . 1 . . . . . . . . 6562 1 132 . 1 1 8 8 G P P 31 -0.810 0.000 . 1 . . . . . . . . 6562 1 133 . 1 1 8 8 G C5' C 13 64.854 0.400 . 1 . . . . . . . . 6562 1 134 . 1 1 8 8 G H5' H 1 3.997 0.020 . 2 . . . . . . . . 6562 1 135 . 1 1 8 8 G H5'' H 1 4.286 0.020 . 2 . . . . . . . . 6562 1 136 . 1 1 8 8 G C4' C 13 81.581 0.400 . 1 . . . . . . . . 6562 1 137 . 1 1 8 8 G H4' H 1 4.334 0.020 . 1 . . . . . . . . 6562 1 138 . 1 1 8 8 G C3' C 13 73.591 0.400 . 1 . . . . . . . . 6562 1 139 . 1 1 8 8 G H3' H 1 4.378 0.020 . 1 . . . . . . . . 6562 1 140 . 1 1 8 8 G C2' C 13 74.389 0.400 . 1 . . . . . . . . 6562 1 141 . 1 1 8 8 G H2' H 1 4.263 0.020 . 1 . . . . . . . . 6562 1 142 . 1 1 8 8 G C1' C 13 90.589 0.400 . 1 . . . . . . . . 6562 1 143 . 1 1 8 8 G H1' H 1 5.474 0.020 . 1 . . . . . . . . 6562 1 144 . 1 1 8 8 G N9 N 15 170.623 0.400 . 1 . . . . . . . . 6562 1 145 . 1 1 8 8 G N1 N 15 147.792 0.400 . 1 . . . . . . . . 6562 1 146 . 1 1 8 8 G H1 H 1 10.463 0.020 . 1 . . . . . . . . 6562 1 147 . 1 1 8 8 G N7 N 15 238.023 0.400 . 1 . . . . . . . . 6562 1 148 . 1 1 8 8 G C8 C 13 135.637 0.400 . 1 . . . . . . . . 6562 1 149 . 1 1 8 8 G H8 H 1 7.598 0.020 . 1 . . . . . . . . 6562 1 150 . 1 1 9 9 U P P 31 -0.933 0.000 . 1 . . . . . . . . 6562 1 151 . 1 1 9 9 U C5' C 13 65.915 0.400 . 1 . . . . . . . . 6562 1 152 . 1 1 9 9 U H5' H 1 3.846 0.020 . 2 . . . . . . . . 6562 1 153 . 1 1 9 9 U H5'' H 1 4.015 0.020 . 2 . . . . . . . . 6562 1 154 . 1 1 9 9 U C4' C 13 83.672 0.400 . 1 . . . . . . . . 6562 1 155 . 1 1 9 9 U H4' H 1 3.909 0.020 . 1 . . . . . . . . 6562 1 156 . 1 1 9 9 U C3' C 13 75.990 0.400 . 1 . . . . . . . . 6562 1 157 . 1 1 9 9 U H3' H 1 4.227 0.020 . 1 . . . . . . . . 6562 1 158 . 1 1 9 9 U C2' C 13 74.153 0.400 . 1 . . . . . . . . 6562 1 159 . 1 1 9 9 U H2' H 1 4.106 0.020 . 1 . . . . . . . . 6562 1 160 . 1 1 9 9 U C1' C 13 88.462 0.400 . 1 . . . . . . . . 6562 1 161 . 1 1 9 9 U H1' H 1 5.540 0.020 . 1 . . . . . . . . 6562 1 162 . 1 1 9 9 U N1 N 15 144.725 0.400 . 1 . . . . . . . . 6562 1 163 . 1 1 9 9 U C5 C 13 103.360 0.400 . 1 . . . . . . . . 6562 1 164 . 1 1 9 9 U H5 H 1 5.449 0.020 . 1 . . . . . . . . 6562 1 165 . 1 1 9 9 U C6 C 13 141.635 0.400 . 1 . . . . . . . . 6562 1 166 . 1 1 9 9 U H6 H 1 7.556 0.020 . 1 . . . . . . . . 6562 1 167 . 1 1 10 10 U P P 31 -0.815 0.000 . 1 . . . . . . . . 6562 1 168 . 1 1 10 10 U C5' C 13 66.206 0.400 . 1 . . . . . . . . 6562 1 169 . 1 1 10 10 U H5' H 1 3.361 0.020 . 2 . . . . . . . . 6562 1 170 . 1 1 10 10 U H5'' H 1 3.682 0.020 . 2 . . . . . . . . 6562 1 171 . 1 1 10 10 U C4' C 13 83.414 0.400 . 1 . . . . . . . . 6562 1 172 . 1 1 10 10 U H4' H 1 4.042 0.020 . 1 . . . . . . . . 6562 1 173 . 1 1 10 10 U C3' C 13 76.282 0.400 . 1 . . . . . . . . 6562 1 174 . 1 1 10 10 U H3' H 1 4.427 0.020 . 1 . . . . . . . . 6562 1 175 . 1 1 10 10 U C2' C 13 74.686 0.400 . 1 . . . . . . . . 6562 1 176 . 1 1 10 10 U H2' H 1 4.105 0.020 . 1 . . . . . . . . 6562 1 177 . 1 1 10 10 U C1' C 13 88.452 0.400 . 1 . . . . . . . . 6562 1 178 . 1 1 10 10 U H1' H 1 5.666 0.020 . 1 . . . . . . . . 6562 1 179 . 1 1 10 10 U N1 N 15 145.115 0.400 . 1 . . . . . . . . 6562 1 180 . 1 1 10 10 U C5 C 13 103.743 0.400 . 1 . . . . . . . . 6562 1 181 . 1 1 10 10 U H5 H 1 5.628 0.020 . 1 . . . . . . . . 6562 1 182 . 1 1 10 10 U C6 C 13 142.093 0.400 . 1 . . . . . . . . 6562 1 183 . 1 1 10 10 U H6 H 1 7.489 0.020 . 1 . . . . . . . . 6562 1 184 . 1 1 11 11 A P P 31 -0.959 0.000 . 1 . . . . . . . . 6562 1 185 . 1 1 11 11 A C5' C 13 67.004 0.400 . 1 . . . . . . . . 6562 1 186 . 1 1 11 11 A H5' H 1 4.216 0.020 . 2 . . . . . . . . 6562 1 187 . 1 1 11 11 A H5'' H 1 4.319 0.020 . 2 . . . . . . . . 6562 1 188 . 1 1 11 11 A C4' C 13 82.883 0.400 . 1 . . . . . . . . 6562 1 189 . 1 1 11 11 A H4' H 1 4.523 0.020 . 1 . . . . . . . . 6562 1 190 . 1 1 11 11 A C3' C 13 75.722 0.400 . 1 . . . . . . . . 6562 1 191 . 1 1 11 11 A H3' H 1 5.216 0.020 . 1 . . . . . . . . 6562 1 192 . 1 1 11 11 A C2' C 13 75.459 0.400 . 1 . . . . . . . . 6562 1 193 . 1 1 11 11 A H2' H 1 4.765 0.020 . 1 . . . . . . . . 6562 1 194 . 1 1 11 11 A C1' C 13 90.055 0.400 . 1 . . . . . . . . 6562 1 195 . 1 1 11 11 A H1' H 1 6.068 0.020 . 1 . . . . . . . . 6562 1 196 . 1 1 11 11 A N9 N 15 171.641 0.400 . 1 . . . . . . . . 6562 1 197 . 1 1 11 11 A N3 N 15 222.011 0.400 . 1 . . . . . . . . 6562 1 198 . 1 1 11 11 A C2 C 13 153.743 0.400 . 1 . . . . . . . . 6562 1 199 . 1 1 11 11 A H2 H 1 8.017 0.020 . 1 . . . . . . . . 6562 1 200 . 1 1 11 11 A N1 N 15 225.752 0.400 . 1 . . . . . . . . 6562 1 201 . 1 1 11 11 A N7 N 15 231.241 0.400 . 1 . . . . . . . . 6562 1 202 . 1 1 11 11 A C8 C 13 141.494 0.400 . 1 . . . . . . . . 6562 1 203 . 1 1 11 11 A H8 H 1 8.223 0.020 . 1 . . . . . . . . 6562 1 204 . 1 1 12 12 G C5' C 13 68.066 0.400 . 1 . . . . . . . . 6562 1 205 . 1 1 12 12 G H5' H 1 4.295 0.020 . 2 . . . . . . . . 6562 1 206 . 1 1 12 12 G H5'' H 1 4.357 0.020 . 2 . . . . . . . . 6562 1 207 . 1 1 12 12 G C4' C 13 81.831 0.400 . 1 . . . . . . . . 6562 1 208 . 1 1 12 12 G H4' H 1 4.453 0.020 . 1 . . . . . . . . 6562 1 209 . 1 1 12 12 G C3' C 13 73.356 0.400 . 1 . . . . . . . . 6562 1 210 . 1 1 12 12 G H3' H 1 4.369 0.020 . 1 . . . . . . . . 6562 1 211 . 1 1 12 12 G C2' C 13 73.628 0.400 . 1 . . . . . . . . 6562 1 212 . 1 1 12 12 G H2' H 1 4.556 0.020 . 1 . . . . . . . . 6562 1 213 . 1 1 12 12 G C1' C 13 90.575 0.400 . 1 . . . . . . . . 6562 1 214 . 1 1 12 12 G H1' H 1 4.984 0.020 . 1 . . . . . . . . 6562 1 215 . 1 1 12 12 G N9 N 15 170.465 0.400 . 1 . . . . . . . . 6562 1 216 . 1 1 12 12 G N1 N 15 148.481 0.400 . 1 . . . . . . . . 6562 1 217 . 1 1 12 12 G H1 H 1 12.126 0.020 . 1 . . . . . . . . 6562 1 218 . 1 1 12 12 G N7 N 15 235.149 0.400 . 1 . . . . . . . . 6562 1 219 . 1 1 12 12 G C8 C 13 136.328 0.400 . 1 . . . . . . . . 6562 1 220 . 1 1 12 12 G H8 H 1 7.777 0.020 . 1 . . . . . . . . 6562 1 221 . 1 1 13 13 A P P 31 -0.664 0.000 . 1 . . . . . . . . 6562 1 222 . 1 1 13 13 A C5' C 13 64.314 0.400 . 1 . . . . . . . . 6562 1 223 . 1 1 13 13 A H5' H 1 4.143 0.020 . 2 . . . . . . . . 6562 1 224 . 1 1 13 13 A H5'' H 1 4.480 0.020 . 2 . . . . . . . . 6562 1 225 . 1 1 13 13 A C4' C 13 80.776 0.400 . 1 . . . . . . . . 6562 1 226 . 1 1 13 13 A H4' H 1 4.468 0.020 . 1 . . . . . . . . 6562 1 227 . 1 1 13 13 A C3' C 13 71.731 0.400 . 1 . . . . . . . . 6562 1 228 . 1 1 13 13 A H3' H 1 4.609 0.020 . 1 . . . . . . . . 6562 1 229 . 1 1 13 13 A C2' C 13 74.139 0.400 . 1 . . . . . . . . 6562 1 230 . 1 1 13 13 A H2' H 1 4.530 0.020 . 1 . . . . . . . . 6562 1 231 . 1 1 13 13 A C1' C 13 91.644 0.400 . 1 . . . . . . . . 6562 1 232 . 1 1 13 13 A H1' H 1 5.857 0.020 . 1 . . . . . . . . 6562 1 233 . 1 1 13 13 A N9 N 15 172.016 0.400 . 1 . . . . . . . . 6562 1 234 . 1 1 13 13 A N3 N 15 213.755 0.400 . 1 . . . . . . . . 6562 1 235 . 1 1 13 13 A C2 C 13 151.457 0.400 . 1 . . . . . . . . 6562 1 236 . 1 1 13 13 A H2 H 1 7.100 0.020 . 1 . . . . . . . . 6562 1 237 . 1 1 13 13 A N1 N 15 222.721 0.400 . 1 . . . . . . . . 6562 1 238 . 1 1 13 13 A N7 N 15 230.753 0.400 . 1 . . . . . . . . 6562 1 239 . 1 1 13 13 A C8 C 13 138.219 0.400 . 1 . . . . . . . . 6562 1 240 . 1 1 13 13 A H8 H 1 7.753 0.020 . 1 . . . . . . . . 6562 1 241 . 1 1 14 14 A P P 31 -1.010 0.000 . 1 . . . . . . . . 6562 1 242 . 1 1 14 14 A C5' C 13 63.522 0.400 . 1 . . . . . . . . 6562 1 243 . 1 1 14 14 A H5' H 1 4.076 0.020 . 2 . . . . . . . . 6562 1 244 . 1 1 14 14 A H5'' H 1 4.546 0.020 . 2 . . . . . . . . 6562 1 245 . 1 1 14 14 A C4' C 13 80.493 0.400 . 1 . . . . . . . . 6562 1 246 . 1 1 14 14 A H4' H 1 4.437 0.020 . 1 . . . . . . . . 6562 1 247 . 1 1 14 14 A C3' C 13 70.990 0.400 . 1 . . . . . . . . 6562 1 248 . 1 1 14 14 A H3' H 1 4.548 0.020 . 1 . . . . . . . . 6562 1 249 . 1 1 14 14 A C2' C 13 74.377 0.400 . 1 . . . . . . . . 6562 1 250 . 1 1 14 14 A H2' H 1 4.398 0.020 . 1 . . . . . . . . 6562 1 251 . 1 1 14 14 A C1' C 13 91.115 0.400 . 1 . . . . . . . . 6562 1 252 . 1 1 14 14 A H1' H 1 5.861 0.020 . 1 . . . . . . . . 6562 1 253 . 1 1 14 14 A N9 N 15 172.829 0.400 . 1 . . . . . . . . 6562 1 254 . 1 1 14 14 A N3 N 15 213.064 0.400 . 1 . . . . . . . . 6562 1 255 . 1 1 14 14 A C2 C 13 152.403 0.400 . 1 . . . . . . . . 6562 1 256 . 1 1 14 14 A H2 H 1 7.688 0.020 . 1 . . . . . . . . 6562 1 257 . 1 1 14 14 A N1 N 15 223.473 0.400 . 1 . . . . . . . . 6562 1 258 . 1 1 14 14 A N7 N 15 231.321 0.400 . 1 . . . . . . . . 6562 1 259 . 1 1 14 14 A C8 C 13 137.594 0.400 . 1 . . . . . . . . 6562 1 260 . 1 1 14 14 A H8 H 1 7.835 0.020 . 1 . . . . . . . . 6562 1 261 . 1 1 15 15 C P P 31 -0.937 0.000 . 1 . . . . . . . . 6562 1 262 . 1 1 15 15 C C5' C 13 63.291 0.400 . 1 . . . . . . . . 6562 1 263 . 1 1 15 15 C H5' H 1 3.987 0.020 . 2 . . . . . . . . 6562 1 264 . 1 1 15 15 C H5'' H 1 4.423 0.020 . 2 . . . . . . . . 6562 1 265 . 1 1 15 15 C C4' C 13 80.243 0.400 . 1 . . . . . . . . 6562 1 266 . 1 1 15 15 C H4' H 1 4.325 0.020 . 1 . . . . . . . . 6562 1 267 . 1 1 15 15 C C3' C 13 70.980 0.400 . 1 . . . . . . . . 6562 1 268 . 1 1 15 15 C H3' H 1 4.327 0.020 . 1 . . . . . . . . 6562 1 269 . 1 1 15 15 C C2' C 13 74.130 0.400 . 1 . . . . . . . . 6562 1 270 . 1 1 15 15 C H2' H 1 4.382 0.020 . 1 . . . . . . . . 6562 1 271 . 1 1 15 15 C C1' C 13 91.913 0.400 . 1 . . . . . . . . 6562 1 272 . 1 1 15 15 C H1' H 1 5.303 0.020 . 1 . . . . . . . . 6562 1 273 . 1 1 15 15 C N1 N 15 151.698 0.400 . 1 . . . . . . . . 6562 1 274 . 1 1 15 15 C N4 N 15 99.635 0.400 . 1 . . . . . . . . 6562 1 275 . 1 1 15 15 C H41 H 1 6.690 0.020 . 2 . . . . . . . . 6562 1 276 . 1 1 15 15 C H42 H 1 8.137 0.020 . 2 . . . . . . . . 6562 1 277 . 1 1 15 15 C C5 C 13 96.190 0.400 . 1 . . . . . . . . 6562 1 278 . 1 1 15 15 C H5 H 1 5.133 0.020 . 1 . . . . . . . . 6562 1 279 . 1 1 15 15 C C6 C 13 138.524 0.400 . 1 . . . . . . . . 6562 1 280 . 1 1 15 15 C H6 H 1 7.367 0.020 . 1 . . . . . . . . 6562 1 281 . 1 1 16 16 G P P 31 -0.630 0.000 . 1 . . . . . . . . 6562 1 282 . 1 1 16 16 G C5' C 13 64.076 0.400 . 1 . . . . . . . . 6562 1 283 . 1 1 16 16 G H5' H 1 4.010 0.020 . 2 . . . . . . . . 6562 1 284 . 1 1 16 16 G H5'' H 1 4.413 0.020 . 2 . . . . . . . . 6562 1 285 . 1 1 16 16 G C4' C 13 80.762 0.400 . 1 . . . . . . . . 6562 1 286 . 1 1 16 16 G H4' H 1 4.389 0.020 . 1 . . . . . . . . 6562 1 287 . 1 1 16 16 G C3' C 13 71.496 0.400 . 1 . . . . . . . . 6562 1 288 . 1 1 16 16 G H3' H 1 4.327 0.020 . 1 . . . . . . . . 6562 1 289 . 1 1 16 16 G C2' C 13 73.855 0.400 . 1 . . . . . . . . 6562 1 290 . 1 1 16 16 G H2' H 1 4.614 0.020 . 1 . . . . . . . . 6562 1 291 . 1 1 16 16 G C1' C 13 91.893 0.400 . 1 . . . . . . . . 6562 1 292 . 1 1 16 16 G H1' H 1 5.646 0.020 . 1 . . . . . . . . 6562 1 293 . 1 1 16 16 G N9 N 15 171.040 0.400 . 1 . . . . . . . . 6562 1 294 . 1 1 16 16 G N1 N 15 149.577 0.400 . 1 . . . . . . . . 6562 1 295 . 1 1 16 16 G H1 H 1 13.122 0.020 . 1 . . . . . . . . 6562 1 296 . 1 1 16 16 G N7 N 15 238.055 0.400 . 1 . . . . . . . . 6562 1 297 . 1 1 16 16 G C8 C 13 134.417 0.400 . 1 . . . . . . . . 6562 1 298 . 1 1 16 16 G H8 H 1 7.377 0.020 . 1 . . . . . . . . 6562 1 299 . 1 1 17 17 U P P 31 -1.354 0.000 . 1 . . . . . . . . 6562 1 300 . 1 1 17 17 U C5' C 13 62.738 0.400 . 1 . . . . . . . . 6562 1 301 . 1 1 17 17 U H5' H 1 3.999 0.020 . 2 . . . . . . . . 6562 1 302 . 1 1 17 17 U H5'' H 1 4.458 0.020 . 2 . . . . . . . . 6562 1 303 . 1 1 17 17 U C4' C 13 81.287 0.400 . 1 . . . . . . . . 6562 1 304 . 1 1 17 17 U H4' H 1 4.330 0.020 . 1 . . . . . . . . 6562 1 305 . 1 1 17 17 U C3' C 13 70.702 0.400 . 1 . . . . . . . . 6562 1 306 . 1 1 17 17 U H3' H 1 4.457 0.020 . 1 . . . . . . . . 6562 1 307 . 1 1 17 17 U C2' C 13 74.398 0.400 . 1 . . . . . . . . 6562 1 308 . 1 1 17 17 U H2' H 1 4.018 0.020 . 1 . . . . . . . . 6562 1 309 . 1 1 17 17 U C1' C 13 92.961 0.400 . 1 . . . . . . . . 6562 1 310 . 1 1 17 17 U H1' H 1 5.472 0.020 . 1 . . . . . . . . 6562 1 311 . 1 1 17 17 U N1 N 15 147.265 0.400 . 1 . . . . . . . . 6562 1 312 . 1 1 17 17 U N3 N 15 160.449 0.400 . 1 . . . . . . . . 6562 1 313 . 1 1 17 17 U H3 H 1 12.226 0.020 . 1 . . . . . . . . 6562 1 314 . 1 1 17 17 U C5 C 13 102.341 0.400 . 1 . . . . . . . . 6562 1 315 . 1 1 17 17 U H5 H 1 5.360 0.020 . 1 . . . . . . . . 6562 1 316 . 1 1 17 17 U C6 C 13 139.301 0.400 . 1 . . . . . . . . 6562 1 317 . 1 1 17 17 U H6 H 1 7.719 0.020 . 1 . . . . . . . . 6562 1 318 . 1 1 18 18 C P P 31 -1.272 0.000 . 1 . . . . . . . . 6562 1 319 . 1 1 18 18 C C5' C 13 64.336 0.400 . 1 . . . . . . . . 6562 1 320 . 1 1 18 18 C H5' H 1 4.048 0.020 . 2 . . . . . . . . 6562 1 321 . 1 1 18 18 C H5'' H 1 4.521 0.020 . 2 . . . . . . . . 6562 1 322 . 1 1 18 18 C C4' C 13 83.944 0.400 . 1 . . . . . . . . 6562 1 323 . 1 1 18 18 C H4' H 1 4.325 0.020 . 1 . . . . . . . . 6562 1 324 . 1 1 18 18 C C3' C 13 76.527 0.400 . 1 . . . . . . . . 6562 1 325 . 1 1 18 18 C H3' H 1 4.957 0.020 . 1 . . . . . . . . 6562 1 326 . 1 1 18 18 C C2' C 13 83.433 0.400 . 1 . . . . . . . . 6562 1 327 . 1 1 18 18 C H2' H 1 4.622 0.020 . 1 . . . . . . . . 6562 1 328 . 1 1 18 18 C C1' C 13 90.058 0.400 . 1 . . . . . . . . 6562 1 329 . 1 1 18 18 C H1' H 1 6.150 0.020 . 1 . . . . . . . . 6562 1 330 . 1 1 18 18 C N1 N 15 152.594 0.400 . 1 . . . . . . . . 6562 1 331 . 1 1 18 18 C N4 N 15 100.418 0.400 . 1 . . . . . . . . 6562 1 332 . 1 1 18 18 C H41 H 1 6.946 0.020 . 2 . . . . . . . . 6562 1 333 . 1 1 18 18 C H42 H 1 8.555 0.020 . 2 . . . . . . . . 6562 1 334 . 1 1 18 18 C C5 C 13 97.440 0.400 . 1 . . . . . . . . 6562 1 335 . 1 1 18 18 C H5 H 1 5.628 0.020 . 1 . . . . . . . . 6562 1 336 . 1 1 18 18 C C6 C 13 141.625 0.400 . 1 . . . . . . . . 6562 1 337 . 1 1 18 18 C H6 H 1 7.514 0.020 . 1 . . . . . . . . 6562 1 stop_ save_ ################################### # 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_shift_set_10C _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_10C _Assigned_chem_shift_list.Entry_ID 6562 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _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 . 6562 2 . . 2 $sample_2 . 6562 2 . . 3 $sample_3 . 6562 2 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 C2' C 13 73.459 0.400 . 1 . . . . . . . . 6562 2 2 . 1 1 1 1 G H2' H 1 4.620 0.020 . 1 . . . . . . . . 6562 2 3 . 1 1 1 1 G C1' C 13 91.040 0.400 . 1 . . . . . . . . 6562 2 4 . 1 1 1 1 G H1' H 1 5.633 0.020 . 1 . . . . . . . . 6562 2 5 . 1 1 1 1 G N9 N 15 170.740 0.400 . 1 . . . . . . . . 6562 2 6 . 1 1 1 1 G C2 C 13 154.520 0.400 . 1 . . . . . . . . 6562 2 7 . 1 1 1 1 G N1 N 15 149.882 0.400 . 1 . . . . . . . . 6562 2 8 . 1 1 1 1 G H1 H 1 12.822 0.020 . 1 . . . . . . . . 6562 2 9 . 1 1 1 1 G C6 C 13 161.165 0.400 . 1 . . . . . . . . 6562 2 10 . 1 1 1 1 G N7 N 15 231.172 0.400 . 1 . . . . . . . . 6562 2 11 . 1 1 1 1 G H8 H 1 8.030 0.020 . 1 . . . . . . . . 6562 2 12 . 1 1 2 2 G C2' C 13 73.639 0.400 . 1 . . . . . . . . 6562 2 13 . 1 1 2 2 G H2' H 1 4.488 0.020 . 1 . . . . . . . . 6562 2 14 . 1 1 2 2 G C1' C 13 91.331 0.400 . 1 . . . . . . . . 6562 2 15 . 1 1 2 2 G H1' H 1 5.735 0.020 . 1 . . . . . . . . 6562 2 16 . 1 1 2 2 G N9 N 15 171.842 0.400 . 1 . . . . . . . . 6562 2 17 . 1 1 2 2 G C2 C 13 154.298 0.400 . 1 . . . . . . . . 6562 2 18 . 1 1 2 2 G N2 N 15 74.598 0.400 . 1 . . . . . . . . 6562 2 19 . 1 1 2 2 G H21 H 1 6.107 0.020 . 2 . . . . . . . . 6562 2 20 . 1 1 2 2 G N1 N 15 147.107 0.400 . 1 . . . . . . . . 6562 2 21 . 1 1 2 2 G H1 H 1 11.587 0.020 . 1 . . . . . . . . 6562 2 22 . 1 1 2 2 G C6 C 13 159.808 0.400 . 1 . . . . . . . . 6562 2 23 . 1 1 2 2 G N7 N 15 233.497 0.400 . 1 . . . . . . . . 6562 2 24 . 1 1 2 2 G H8 H 1 7.360 0.020 . 1 . . . . . . . . 6562 2 25 . 1 1 3 3 C C5' C 13 62.389 0.400 . 1 . . . . . . . . 6562 2 26 . 1 1 3 3 C H5' H 1 3.911 0.020 . 2 . . . . . . . . 6562 2 27 . 1 1 3 3 C H5'' H 1 4.351 0.020 . 2 . . . . . . . . 6562 2 28 . 1 1 3 3 C C3' C 13 70.219 0.400 . 1 . . . . . . . . 6562 2 29 . 1 1 3 3 C H3' H 1 4.359 0.020 . 1 . . . . . . . . 6562 2 30 . 1 1 3 3 C C1' C 13 91.804 0.400 . 1 . . . . . . . . 6562 2 31 . 1 1 3 3 C H1' H 1 5.336 0.020 . 1 . . . . . . . . 6562 2 32 . 1 1 3 3 C N3 N 15 198.276 0.400 . 1 . . . . . . . . 6562 2 33 . 1 1 3 3 C N4 N 15 100.407 0.400 . 1 . . . . . . . . 6562 2 34 . 1 1 3 3 C H41 H 1 6.701 0.020 . 2 . . . . . . . . 6562 2 35 . 1 1 3 3 C H42 H 1 8.110 0.020 . 2 . . . . . . . . 6562 2 36 . 1 1 3 3 C C5 C 13 96.540 0.400 . 1 . . . . . . . . 6562 2 37 . 1 1 3 3 C H5 H 1 5.330 0.020 . 1 . . . . . . . . 6562 2 38 . 1 1 4 4 G C3' C 13 71.186 0.400 . 1 . . . . . . . . 6562 2 39 . 1 1 4 4 G H3' H 1 4.346 0.020 . 1 . . . . . . . . 6562 2 40 . 1 1 4 4 G C1' C 13 91.443 0.400 . 1 . . . . . . . . 6562 2 41 . 1 1 4 4 G H1' H 1 5.523 0.020 . 1 . . . . . . . . 6562 2 42 . 1 1 4 4 G N9 N 15 170.309 0.400 . 1 . . . . . . . . 6562 2 43 . 1 1 4 4 G C2 C 13 154.788 0.400 . 1 . . . . . . . . 6562 2 44 . 1 1 4 4 G N2 N 15 76.151 0.400 . 1 . . . . . . . . 6562 2 45 . 1 1 4 4 G H21 H 1 5.887 0.020 . 2 . . . . . . . . 6562 2 46 . 1 1 4 4 G H22 H 1 8.059 0.020 . 2 . . . . . . . . 6562 2 47 . 1 1 4 4 G N1 N 15 148.875 0.400 . 1 . . . . . . . . 6562 2 48 . 1 1 4 4 G H1 H 1 12.720 0.020 . 1 . . . . . . . . 6562 2 49 . 1 1 4 4 G C6 C 13 159.876 0.400 . 1 . . . . . . . . 6562 2 50 . 1 1 4 4 G N7 N 15 236.695 0.400 . 1 . . . . . . . . 6562 2 51 . 1 1 4 4 G H8 H 1 7.316 0.020 . 1 . . . . . . . . 6562 2 52 . 1 1 5 5 U C5' C 13 62.522 0.400 . 1 . . . . . . . . 6562 2 53 . 1 1 5 5 U H5' H 1 3.879 0.020 . 2 . . . . . . . . 6562 2 54 . 1 1 5 5 U H5'' H 1 4.380 0.020 . 2 . . . . . . . . 6562 2 55 . 1 1 5 5 U C1' C 13 92.115 0.400 . 1 . . . . . . . . 6562 2 56 . 1 1 5 5 U H1' H 1 5.340 0.020 . 1 . . . . . . . . 6562 2 57 . 1 1 5 5 U C2 C 13 151.293 0.400 . 1 . . . . . . . . 6562 2 58 . 1 1 5 5 U N3 N 15 164.039 0.400 . 1 . . . . . . . . 6562 2 59 . 1 1 5 5 U H3 H 1 14.199 0.020 . 1 . . . . . . . . 6562 2 60 . 1 1 5 5 U C4 C 13 167.273 0.400 . 1 . . . . . . . . 6562 2 61 . 1 1 5 5 U C5 C 13 100.744 0.400 . 1 . . . . . . . . 6562 2 62 . 1 1 5 5 U H5 H 1 4.869 0.020 . 1 . . . . . . . . 6562 2 63 . 1 1 6 6 U C5' C 13 62.736 0.400 . 1 . . . . . . . . 6562 2 64 . 1 1 6 6 U H5' H 1 3.883 0.020 . 2 . . . . . . . . 6562 2 65 . 1 1 6 6 U H5'' H 1 4.338 0.020 . 2 . . . . . . . . 6562 2 66 . 1 1 6 6 U C1' C 13 91.808 0.400 . 1 . . . . . . . . 6562 2 67 . 1 1 6 6 U H1' H 1 5.451 0.020 . 1 . . . . . . . . 6562 2 68 . 1 1 6 6 U C2 C 13 151.060 0.400 . 1 . . . . . . . . 6562 2 69 . 1 1 6 6 U N3 N 15 164.146 0.400 . 1 . . . . . . . . 6562 2 70 . 1 1 6 6 U H3 H 1 13.552 0.020 . 1 . . . . . . . . 6562 2 71 . 1 1 6 6 U C4 C 13 167.476 0.400 . 1 . . . . . . . . 6562 2 72 . 1 1 6 6 U C5 C 13 101.512 0.400 . 1 . . . . . . . . 6562 2 73 . 1 1 6 6 U H5 H 1 5.366 0.020 . 1 . . . . . . . . 6562 2 74 . 1 1 7 7 C C3' C 13 70.929 0.400 . 1 . . . . . . . . 6562 2 75 . 1 1 7 7 C H3' H 1 4.106 0.020 . 1 . . . . . . . . 6562 2 76 . 1 1 7 7 C C1' C 13 92.251 0.400 . 1 . . . . . . . . 6562 2 77 . 1 1 7 7 C H1' H 1 5.280 0.020 . 1 . . . . . . . . 6562 2 78 . 1 1 7 7 C N3 N 15 197.402 0.400 . 1 . . . . . . . . 6562 2 79 . 1 1 7 7 C N4 N 15 99.187 0.400 . 1 . . . . . . . . 6562 2 80 . 1 1 7 7 C H41 H 1 6.617 0.020 . 2 . . . . . . . . 6562 2 81 . 1 1 7 7 C H42 H 1 7.931 0.020 . 2 . . . . . . . . 6562 2 82 . 1 1 7 7 C C5 C 13 96.203 0.400 . 1 . . . . . . . . 6562 2 83 . 1 1 7 7 C H5 H 1 5.292 0.020 . 1 . . . . . . . . 6562 2 84 . 1 1 8 8 G C5' C 13 64.288 0.400 . 1 . . . . . . . . 6562 2 85 . 1 1 8 8 G H5' H 1 3.826 0.020 . 2 . . . . . . . . 6562 2 86 . 1 1 8 8 G H5'' H 1 4.129 0.020 . 2 . . . . . . . . 6562 2 87 . 1 1 8 8 G C4' C 13 81.135 0.400 . 1 . . . . . . . . 6562 2 88 . 1 1 8 8 G H4' H 1 4.158 0.020 . 1 . . . . . . . . 6562 2 89 . 1 1 8 8 G C2' C 13 74.009 0.400 . 1 . . . . . . . . 6562 2 90 . 1 1 8 8 G H2' H 1 4.049 0.020 . 1 . . . . . . . . 6562 2 91 . 1 1 8 8 G C1' C 13 90.525 0.400 . 1 . . . . . . . . 6562 2 92 . 1 1 8 8 G H1' H 1 5.301 0.020 . 1 . . . . . . . . 6562 2 93 . 1 1 8 8 G N9 N 15 170.482 0.400 . 1 . . . . . . . . 6562 2 94 . 1 1 8 8 G C2 C 13 154.555 0.400 . 1 . . . . . . . . 6562 2 95 . 1 1 8 8 G N1 N 15 147.812 0.400 . 1 . . . . . . . . 6562 2 96 . 1 1 8 8 G H1 H 1 10.438 0.020 . 1 . . . . . . . . 6562 2 97 . 1 1 8 8 G C6 C 13 159.265 0.400 . 1 . . . . . . . . 6562 2 98 . 1 1 8 8 G N7 N 15 237.827 0.400 . 1 . . . . . . . . 6562 2 99 . 1 1 8 8 G H8 H 1 7.451 0.020 . 1 . . . . . . . . 6562 2 100 . 1 1 9 9 U C5' C 13 65.418 0.400 . 1 . . . . . . . . 6562 2 101 . 1 1 9 9 U H5' H 1 3.671 0.020 . 2 . . . . . . . . 6562 2 102 . 1 1 9 9 U H5'' H 1 3.866 0.020 . 2 . . . . . . . . 6562 2 103 . 1 1 9 9 U C4' C 13 83.245 0.400 . 1 . . . . . . . . 6562 2 104 . 1 1 9 9 U H4' H 1 3.735 0.020 . 1 . . . . . . . . 6562 2 105 . 1 1 9 9 U C3' C 13 75.564 0.400 . 1 . . . . . . . . 6562 2 106 . 1 1 9 9 U H3' H 1 4.014 0.020 . 1 . . . . . . . . 6562 2 107 . 1 1 9 9 U C2' C 13 73.844 0.400 . 1 . . . . . . . . 6562 2 108 . 1 1 9 9 U H2' H 1 3.957 0.020 . 1 . . . . . . . . 6562 2 109 . 1 1 9 9 U C1' C 13 88.212 0.400 . 1 . . . . . . . . 6562 2 110 . 1 1 9 9 U H1' H 1 5.366 0.020 . 1 . . . . . . . . 6562 2 111 . 1 1 9 9 U C5 C 13 102.940 0.400 . 1 . . . . . . . . 6562 2 112 . 1 1 9 9 U H5 H 1 5.269 0.020 . 1 . . . . . . . . 6562 2 113 . 1 1 10 10 U C5' C 13 65.839 0.400 . 1 . . . . . . . . 6562 2 114 . 1 1 10 10 U H5' H 1 3.133 0.020 . 2 . . . . . . . . 6562 2 115 . 1 1 10 10 U H5'' H 1 3.492 0.020 . 2 . . . . . . . . 6562 2 116 . 1 1 10 10 U C4' C 13 82.987 0.400 . 1 . . . . . . . . 6562 2 117 . 1 1 10 10 U H4' H 1 3.852 0.020 . 1 . . . . . . . . 6562 2 118 . 1 1 10 10 U C3' C 13 76.105 0.400 . 1 . . . . . . . . 6562 2 119 . 1 1 10 10 U H3' H 1 4.242 0.020 . 1 . . . . . . . . 6562 2 120 . 1 1 10 10 U C2' C 13 74.579 0.400 . 1 . . . . . . . . 6562 2 121 . 1 1 10 10 U H2' H 1 3.928 0.020 . 1 . . . . . . . . 6562 2 122 . 1 1 10 10 U C1' C 13 88.073 0.400 . 1 . . . . . . . . 6562 2 123 . 1 1 10 10 U H1' H 1 5.493 0.020 . 1 . . . . . . . . 6562 2 124 . 1 1 10 10 U C5 C 13 103.290 0.400 . 1 . . . . . . . . 6562 2 125 . 1 1 10 10 U H5 H 1 5.439 0.020 . 1 . . . . . . . . 6562 2 126 . 1 1 11 11 A C5' C 13 66.685 0.400 . 1 . . . . . . . . 6562 2 127 . 1 1 11 11 A H5' H 1 4.056 0.020 . 2 . . . . . . . . 6562 2 128 . 1 1 11 11 A H5'' H 1 4.190 0.020 . 2 . . . . . . . . 6562 2 129 . 1 1 11 11 A C4' C 13 82.314 0.400 . 1 . . . . . . . . 6562 2 130 . 1 1 11 11 A H4' H 1 4.355 0.020 . 1 . . . . . . . . 6562 2 131 . 1 1 11 11 A N9 N 15 171.643 0.400 . 1 . . . . . . . . 6562 2 132 . 1 1 11 11 A N3 N 15 221.932 0.400 . 1 . . . . . . . . 6562 2 133 . 1 1 11 11 A H2 H 1 7.840 0.020 . 1 . . . . . . . . 6562 2 134 . 1 1 11 11 A N1 N 15 225.144 0.400 . 1 . . . . . . . . 6562 2 135 . 1 1 11 11 A N7 N 15 230.803 0.400 . 1 . . . . . . . . 6562 2 136 . 1 1 11 11 A H8 H 1 8.058 0.020 . 1 . . . . . . . . 6562 2 137 . 1 1 12 12 G C5' C 13 67.906 0.400 . 1 . . . . . . . . 6562 2 138 . 1 1 12 12 G H5' H 1 4.122 0.020 . 2 . . . . . . . . 6562 2 139 . 1 1 12 12 G H5'' H 1 4.198 0.020 . 2 . . . . . . . . 6562 2 140 . 1 1 12 12 G C4' C 13 81.428 0.400 . 1 . . . . . . . . 6562 2 141 . 1 1 12 12 G H4' H 1 4.267 0.020 . 1 . . . . . . . . 6562 2 142 . 1 1 12 12 G N9 N 15 170.220 0.400 . 1 . . . . . . . . 6562 2 143 . 1 1 12 12 G C2 C 13 154.287 0.400 . 1 . . . . . . . . 6562 2 144 . 1 1 12 12 G N2 N 15 76.561 0.400 . 1 . . . . . . . . 6562 2 145 . 1 1 12 12 G N1 N 15 148.365 0.400 . 1 . . . . . . . . 6562 2 146 . 1 1 12 12 G H1 H 1 12.012 0.020 . 1 . . . . . . . . 6562 2 147 . 1 1 12 12 G C6 C 13 159.910 0.400 . 1 . . . . . . . . 6562 2 148 . 1 1 12 12 G N7 N 15 234.859 0.400 . 1 . . . . . . . . 6562 2 149 . 1 1 12 12 G H8 H 1 7.593 0.020 . 1 . . . . . . . . 6562 2 150 . 1 1 13 13 A C3' C 13 71.022 0.400 . 1 . . . . . . . . 6562 2 151 . 1 1 13 13 A H3' H 1 4.473 0.020 . 1 . . . . . . . . 6562 2 152 . 1 1 13 13 A C1' C 13 91.331 0.400 . 1 . . . . . . . . 6562 2 153 . 1 1 13 13 A H1' H 1 5.685 0.020 . 1 . . . . . . . . 6562 2 154 . 1 1 13 13 A N9 N 15 171.902 0.400 . 1 . . . . . . . . 6562 2 155 . 1 1 13 13 A N3 N 15 213.128 0.400 . 1 . . . . . . . . 6562 2 156 . 1 1 13 13 A H2 H 1 6.917 0.020 . 1 . . . . . . . . 6562 2 157 . 1 1 13 13 A N1 N 15 222.389 0.400 . 1 . . . . . . . . 6562 2 158 . 1 1 13 13 A N6 N 15 85.176 0.400 . 1 . . . . . . . . 6562 2 159 . 1 1 13 13 A H61 H 1 6.402 0.020 . 2 . . . . . . . . 6562 2 160 . 1 1 13 13 A H62 H 1 7.712 0.020 . 2 . . . . . . . . 6562 2 161 . 1 1 13 13 A N7 N 15 230.611 0.400 . 1 . . . . . . . . 6562 2 162 . 1 1 13 13 A H8 H 1 7.588 0.020 . 1 . . . . . . . . 6562 2 163 . 1 1 14 14 A C5' C 13 62.878 0.400 . 1 . . . . . . . . 6562 2 164 . 1 1 14 14 A H5' H 1 3.905 0.020 . 2 . . . . . . . . 6562 2 165 . 1 1 14 14 A H5'' H 1 4.406 0.020 . 2 . . . . . . . . 6562 2 166 . 1 1 14 14 A C1' C 13 90.718 0.400 . 1 . . . . . . . . 6562 2 167 . 1 1 14 14 A H1' H 1 5.715 0.020 . 1 . . . . . . . . 6562 2 168 . 1 1 14 14 A N9 N 15 172.767 0.400 . 1 . . . . . . . . 6562 2 169 . 1 1 14 14 A N3 N 15 212.400 0.400 . 1 . . . . . . . . 6562 2 170 . 1 1 14 14 A H2 H 1 7.510 0.020 . 1 . . . . . . . . 6562 2 171 . 1 1 14 14 A N1 N 15 223.230 0.400 . 1 . . . . . . . . 6562 2 172 . 1 1 14 14 A N6 N 15 87.301 0.400 . 1 . . . . . . . . 6562 2 173 . 1 1 14 14 A H61 H 1 6.478 0.020 . 2 . . . . . . . . 6562 2 174 . 1 1 14 14 A H62 H 1 7.960 0.020 . 2 . . . . . . . . 6562 2 175 . 1 1 14 14 A N7 N 15 231.225 0.400 . 1 . . . . . . . . 6562 2 176 . 1 1 14 14 A H8 H 1 7.686 0.020 . 1 . . . . . . . . 6562 2 177 . 1 1 15 15 C C5' C 13 62.790 0.400 . 1 . . . . . . . . 6562 2 178 . 1 1 15 15 C H5' H 1 3.822 0.020 . 2 . . . . . . . . 6562 2 179 . 1 1 15 15 C H5'' H 1 4.271 0.020 . 2 . . . . . . . . 6562 2 180 . 1 1 15 15 C C1' C 13 91.533 0.400 . 1 . . . . . . . . 6562 2 181 . 1 1 15 15 C H1' H 1 5.137 0.020 . 1 . . . . . . . . 6562 2 182 . 1 1 15 15 C N3 N 15 198.349 0.400 . 1 . . . . . . . . 6562 2 183 . 1 1 15 15 C N4 N 15 99.674 0.400 . 1 . . . . . . . . 6562 2 184 . 1 1 15 15 C H41 H 1 6.677 0.020 . 2 . . . . . . . . 6562 2 185 . 1 1 15 15 C H42 H 1 8.052 0.020 . 2 . . . . . . . . 6562 2 186 . 1 1 15 15 C C5 C 13 96.001 0.400 . 1 . . . . . . . . 6562 2 187 . 1 1 15 15 C H5 H 1 4.973 0.020 . 1 . . . . . . . . 6562 2 188 . 1 1 16 16 G C3' C 13 71.028 0.400 . 1 . . . . . . . . 6562 2 189 . 1 1 16 16 G H3' H 1 4.170 0.020 . 1 . . . . . . . . 6562 2 190 . 1 1 16 16 G C2' C 13 73.494 0.400 . 1 . . . . . . . . 6562 2 191 . 1 1 16 16 G H2' H 1 4.435 0.020 . 1 . . . . . . . . 6562 2 192 . 1 1 16 16 G C1' C 13 91.416 0.400 . 1 . . . . . . . . 6562 2 193 . 1 1 16 16 G H1' H 1 5.471 0.020 . 1 . . . . . . . . 6562 2 194 . 1 1 16 16 G N9 N 15 170.902 0.400 . 1 . . . . . . . . 6562 2 195 . 1 1 16 16 G C2 C 13 154.694 0.400 . 1 . . . . . . . . 6562 2 196 . 1 1 16 16 G N2 N 15 76.393 0.400 . 1 . . . . . . . . 6562 2 197 . 1 1 16 16 G N1 N 15 149.442 0.400 . 1 . . . . . . . . 6562 2 198 . 1 1 16 16 G H1 H 1 13.006 0.020 . 1 . . . . . . . . 6562 2 199 . 1 1 16 16 G C6 C 13 159.774 0.400 . 1 . . . . . . . . 6562 2 200 . 1 1 16 16 G N7 N 15 237.786 0.400 . 1 . . . . . . . . 6562 2 201 . 1 1 16 16 G H8 H 1 7.220 0.020 . 1 . . . . . . . . 6562 2 202 . 1 1 17 17 U C5' C 13 62.355 0.400 . 1 . . . . . . . . 6562 2 203 . 1 1 17 17 U H5' H 1 3.823 0.020 . 2 . . . . . . . . 6562 2 204 . 1 1 17 17 U H5'' H 1 4.297 0.020 . 2 . . . . . . . . 6562 2 205 . 1 1 17 17 U C4' C 13 80.850 0.400 . 1 . . . . . . . . 6562 2 206 . 1 1 17 17 U H4' H 1 4.154 0.020 . 1 . . . . . . . . 6562 2 207 . 1 1 17 17 U C2' C 13 74.034 0.400 . 1 . . . . . . . . 6562 2 208 . 1 1 17 17 U H2' H 1 3.856 0.020 . 1 . . . . . . . . 6562 2 209 . 1 1 17 17 U C1' C 13 92.697 0.400 . 1 . . . . . . . . 6562 2 210 . 1 1 17 17 U H1' H 1 5.274 0.020 . 1 . . . . . . . . 6562 2 211 . 1 1 17 17 U C2 C 13 153.133 0.400 . 1 . . . . . . . . 6562 2 212 . 1 1 17 17 U N3 N 15 160.429 0.400 . 1 . . . . . . . . 6562 2 213 . 1 1 17 17 U H3 H 1 12.183 0.020 . 1 . . . . . . . . 6562 2 214 . 1 1 17 17 U C4 C 13 164.728 0.400 . 1 . . . . . . . . 6562 2 215 . 1 1 17 17 U C5 C 13 102.023 0.400 . 1 . . . . . . . . 6562 2 216 . 1 1 17 17 U H5 H 1 5.193 0.020 . 1 . . . . . . . . 6562 2 217 . 1 1 18 18 C C5' C 13 63.938 0.400 . 1 . . . . . . . . 6562 2 218 . 1 1 18 18 C H5' H 1 3.875 0.020 . 2 . . . . . . . . 6562 2 219 . 1 1 18 18 C H5'' H 1 4.370 0.020 . 2 . . . . . . . . 6562 2 220 . 1 1 18 18 C C4' C 13 83.493 0.400 . 1 . . . . . . . . 6562 2 221 . 1 1 18 18 C H4' H 1 4.139 0.020 . 1 . . . . . . . . 6562 2 222 . 1 1 18 18 C C3' C 13 76.128 0.400 . 1 . . . . . . . . 6562 2 223 . 1 1 18 18 C H3' H 1 4.796 0.020 . 1 . . . . . . . . 6562 2 224 . 1 1 18 18 C C2' C 13 83.287 0.400 . 1 . . . . . . . . 6562 2 225 . 1 1 18 18 C H2' H 1 4.444 0.020 . 1 . . . . . . . . 6562 2 226 . 1 1 18 18 C N3 N 15 197.653 0.400 . 1 . . . . . . . . 6562 2 227 . 1 1 18 18 C N4 N 15 100.447 0.400 . 1 . . . . . . . . 6562 2 228 . 1 1 18 18 C H41 H 1 6.894 0.020 . 2 . . . . . . . . 6562 2 229 . 1 1 18 18 C H42 H 1 8.463 0.020 . 2 . . . . . . . . 6562 2 230 . 1 1 18 18 C C5 C 13 97.268 0.400 . 1 . . . . . . . . 6562 2 231 . 1 1 18 18 C H5 H 1 5.462 0.020 . 1 . . . . . . . . 6562 2 stop_ save_