################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5553 _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 . . 3 $sample_3 . 5553 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 A H1' H 1 6.048 0.000 . . . . . . . . . . 5553 1 2 . 1 1 1 1 A H2 H 1 7.985 0.000 . . . . . . . . . . 5553 1 3 . 1 1 1 1 A C2 C 13 139.585 0.000 . . . . . . . . . . 5553 1 4 . 1 1 1 1 A C8 C 13 126.620 0.000 . . . . . . . . . . 5553 1 5 . 1 1 1 1 A H2' H 1 4.827 0.000 . . . . . . . . . . 5553 1 6 . 1 1 1 1 A H3' H 1 4.649 0.002 . . . . . . . . . . 5553 1 7 . 1 1 1 1 A H4' H 1 4.703 0.000 . . . . . . . . . . 5553 1 8 . 1 1 1 1 A H8 H 1 8.253 0.003 . . . . . . . . . . 5553 1 9 . 1 1 2 2 G H8 H 1 7.786 0.001 . . . . . . . . . . 5553 1 10 . 1 1 2 2 G C8 C 13 123.446 0.000 . . . . . . . . . . 5553 1 11 . 1 1 2 2 G H1' H 1 5.679 0.000 . . . . . . . . . . 5553 1 12 . 1 1 2 2 G H2' H 1 4.743 0.000 . . . . . . . . . . 5553 1 13 . 1 1 2 2 G H4' H 1 4.462 0.000 . . . . . . . . . . 5553 1 14 . 1 1 3 3 U H1' H 1 5.883 0.000 . . . . . . . . . . 5553 1 15 . 1 1 3 3 U H2' H 1 4.361 0.001 . . . . . . . . . . 5553 1 16 . 1 1 3 3 U H3' H 1 4.644 0.001 . . . . . . . . . . 5553 1 17 . 1 1 3 3 U H4' H 1 4.479 0.001 . . . . . . . . . . 5553 1 18 . 1 1 3 3 U H5 H 1 5.703 0.002 . . . . . . . . . . 5553 1 19 . 1 1 3 3 U H6 H 1 7.725 0.001 . . . . . . . . . . 5553 1 20 . 1 1 3 3 U C6 C 13 128.902 0.000 . . . . . . . . . . 5553 1 21 . 1 1 3 3 U N3 N 15 160.245 0.000 . . . . . . . . . . 5553 1 22 . 1 1 3 3 U P P 31 -3.824 0.000 . . . . . . . . . . 5553 1 23 . 1 1 4 4 A H2 H 1 8.123 0.000 . . . . . . . . . . 5553 1 24 . 1 1 4 4 A C2 C 13 140.468 0.000 . . . . . . . . . . 5553 1 25 . 1 1 4 4 A P P 31 -3.812 0.156 . . . . . . . . . . 5553 1 26 . 1 1 5 5 G H1 H 1 12.052 0.004 . . . . . . . . . . 5553 1 27 . 1 1 5 5 G H1' H 1 5.810 0.003 . . . . . . . . . . 5553 1 28 . 1 1 5 5 G H2' H 1 4.684 0.001 . . . . . . . . . . 5553 1 29 . 1 1 5 5 G H4' H 1 4.616 0.002 . . . . . . . . . . 5553 1 30 . 1 1 5 5 G H5' H 1 3.826 0.000 . . . . . . . . . . 5553 1 31 . 1 1 5 5 G C8 C 13 127.920 0.000 . . . . . . . . . . 5553 1 32 . 1 1 5 5 G H5'' H 1 3.762 0.000 . . . . . . . . . . 5553 1 33 . 1 1 5 5 G H8 H 1 8.186 0.000 . . . . . . . . . . 5553 1 34 . 1 1 5 5 G N1 N 15 146.537 0.000 . . . . . . . . . . 5553 1 35 . 1 1 6 6 A H61 H 1 6.706 0.007 . . . . . . . . . . 5553 1 36 . 1 1 6 6 A H62 H 1 7.736 0.003 . . . . . . . . . . 5553 1 37 . 1 1 6 6 A C2 C 13 137.906 0.000 . . . . . . . . . . 5553 1 38 . 1 1 6 6 A C8 C 13 124.528 0.000 . . . . . . . . . . 5553 1 39 . 1 1 6 6 A H1' H 1 5.903 0.001 . . . . . . . . . . 5553 1 40 . 1 1 6 6 A H2 H 1 7.127 0.000 . . . . . . . . . . 5553 1 41 . 1 1 6 6 A H2' H 1 4.608 0.001 . . . . . . . . . . 5553 1 42 . 1 1 6 6 A H3' H 1 4.543 0.001 . . . . . . . . . . 5553 1 43 . 1 1 6 6 A H4' H 1 4.674 0.002 . . . . . . . . . . 5553 1 44 . 1 1 6 6 A H5' H 1 4.492 0.001 . . . . . . . . . . 5553 1 45 . 1 1 6 6 A H8 H 1 7.750 0.000 . . . . . . . . . . 5553 1 46 . 1 1 7 7 A H61 H 1 6.743 0.001 . . . . . . . . . . 5553 1 47 . 1 1 7 7 A H62 H 1 7.915 0.007 . . . . . . . . . . 5553 1 48 . 1 1 7 7 A HO2' H 1 6.747 0.000 . . . . . . . . . . 5553 1 49 . 1 1 7 7 A C2 C 13 137.976 0.000 . . . . . . . . . . 5553 1 50 . 1 1 7 7 A C8 C 13 124.026 0.000 . . . . . . . . . . 5553 1 51 . 1 1 7 7 A H1' H 1 5.810 0.000 . . . . . . . . . . 5553 1 52 . 1 1 7 7 A H2 H 1 7.285 0.000 . . . . . . . . . . 5553 1 53 . 1 1 7 7 A H2' H 1 4.630 0.001 . . . . . . . . . . 5553 1 54 . 1 1 7 7 A H3' H 1 4.546 0.002 . . . . . . . . . . 5553 1 55 . 1 1 7 7 A H4' H 1 4.488 0.000 . . . . . . . . . . 5553 1 56 . 1 1 7 7 A H8 H 1 7.608 0.001 . . . . . . . . . . 5553 1 57 . 1 1 8 8 A C2 C 13 138.602 0.000 . . . . . . . . . . 5553 1 58 . 1 1 8 8 A C8 C 13 123.676 0.000 . . . . . . . . . . 5553 1 59 . 1 1 8 8 A P P 31 -4.035 0.000 . . . . . . . . . . 5553 1 60 . 1 1 8 8 A H1' H 1 5.676 0.001 . . . . . . . . . . 5553 1 61 . 1 1 8 8 A H2 H 1 7.804 0.000 . . . . . . . . . . 5553 1 62 . 1 1 8 8 A H2' H 1 4.531 0.001 . . . . . . . . . . 5553 1 63 . 1 1 8 8 A H4' H 1 4.268 0.000 . . . . . . . . . . 5553 1 64 . 1 1 8 8 A H8 H 1 7.408 0.000 . . . . . . . . . . 5553 1 65 . 1 1 9 9 C P P 31 -3.889 0.000 . . . . . . . . . . 5553 1 66 . 1 1 9 9 C H1' H 1 5.172 0.001 . . . . . . . . . . 5553 1 67 . 1 1 9 9 C H2' H 1 4.117 0.001 . . . . . . . . . . 5553 1 68 . 1 1 9 9 C H3' H 1 4.390 0.000 . . . . . . . . . . 5553 1 69 . 1 1 9 9 C H4' H 1 4.325 0.000 . . . . . . . . . . 5553 1 70 . 1 1 9 9 C H5 H 1 5.202 0.001 . . . . . . . . . . 5553 1 71 . 1 1 9 9 C H5' H 1 4.487 0.000 . . . . . . . . . . 5553 1 72 . 1 1 9 9 C H5'' H 1 4.269 0.000 . . . . . . . . . . 5553 1 73 . 1 1 9 9 C H6 H 1 7.350 0.000 . . . . . . . . . . 5553 1 74 . 1 1 10 10 A C2 C 13 139.460 0.000 . . . . . . . . . . 5553 1 75 . 1 1 10 10 A C8 C 13 125.791 0.000 . . . . . . . . . . 5553 1 76 . 1 1 10 10 A H1' H 1 5.851 0.000 . . . . . . . . . . 5553 1 77 . 1 1 10 10 A H2 H 1 7.567 0.000 . . . . . . . . . . 5553 1 78 . 1 1 10 10 A H2' H 1 4.562 0.001 . . . . . . . . . . 5553 1 79 . 1 1 10 10 A H3' H 1 4.607 0.000 . . . . . . . . . . 5553 1 80 . 1 1 10 10 A H4' H 1 4.480 0.000 . . . . . . . . . . 5553 1 81 . 1 1 10 10 A H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 82 . 1 1 10 10 A H8 H 1 7.979 0.001 . . . . . . . . . . 5553 1 83 . 1 1 11 11 A C2 C 13 138.553 0.000 . . . . . . . . . . 5553 1 84 . 1 1 11 11 A C8 C 13 125.233 0.000 . . . . . . . . . . 5553 1 85 . 1 1 11 11 A P P 31 -4.049 0.000 . . . . . . . . . . 5553 1 86 . 1 1 11 11 A H1' H 1 5.764 0.003 . . . . . . . . . . 5553 1 87 . 1 1 11 11 A H2 H 1 7.597 0.001 . . . . . . . . . . 5553 1 88 . 1 1 11 11 A H2' H 1 4.672 0.001 . . . . . . . . . . 5553 1 89 . 1 1 11 11 A H3' H 1 4.618 0.001 . . . . . . . . . . 5553 1 90 . 1 1 11 11 A H4' H 1 4.488 0.001 . . . . . . . . . . 5553 1 91 . 1 1 11 11 A H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 92 . 1 1 11 11 A H5'' H 1 4.212 0.000 . . . . . . . . . . 5553 1 93 . 1 1 11 11 A H8 H 1 8.072 0.004 . . . . . . . . . . 5553 1 94 . 1 1 12 12 G H1 H 1 12.742 0.005 . . . . . . . . . . 5553 1 95 . 1 1 12 12 G C8 C 13 121.193 0.000 . . . . . . . . . . 5553 1 96 . 1 1 12 12 G N1 N 15 147.419 0.000 . . . . . . . . . . 5553 1 97 . 1 1 12 12 G H1' H 1 5.519 0.001 . . . . . . . . . . 5553 1 98 . 1 1 12 12 G H2' H 1 4.530 0.001 . . . . . . . . . . 5553 1 99 . 1 1 12 12 G H3' H 1 4.371 0.002 . . . . . . . . . . 5553 1 100 . 1 1 12 12 G H4' H 1 4.330 0.000 . . . . . . . . . . 5553 1 101 . 1 1 12 12 G H5' H 1 4.121 0.000 . . . . . . . . . . 5553 1 102 . 1 1 12 12 G H8 H 1 7.162 0.002 . . . . . . . . . . 5553 1 103 . 1 1 13 13 G H1 H 1 13.406 0.003 . . . . . . . . . . 5553 1 104 . 1 1 13 13 G C8 C 13 121.153 0.000 . . . . . . . . . . 5553 1 105 . 1 1 13 13 G N1 N 15 148.606 0.000 . . . . . . . . . . 5553 1 106 . 1 1 13 13 G H1' H 1 5.803 0.001 . . . . . . . . . . 5553 1 107 . 1 1 13 13 G H2' H 1 4.527 0.000 . . . . . . . . . . 5553 1 108 . 1 1 13 13 G H3' H 1 4.497 0.000 . . . . . . . . . . 5553 1 109 . 1 1 13 13 G H4' H 1 4.457 0.000 . . . . . . . . . . 5553 1 110 . 1 1 13 13 G H5' H 1 4.285 0.000 . . . . . . . . . . 5553 1 111 . 1 1 13 13 G H5'' H 1 4.066 0.001 . . . . . . . . . . 5553 1 112 . 1 1 13 13 G H8 H 1 7.339 0.001 . . . . . . . . . . 5553 1 113 . 1 1 14 14 C H41 H 1 7.026 0.003 . . . . . . . . . . 5553 1 114 . 1 1 14 14 C H42 H 1 8.634 0.003 . . . . . . . . . . 5553 1 115 . 1 1 14 14 C P P 31 -4.195 0.000 . . . . . . . . . . 5553 1 116 . 1 1 14 14 C H1' H 1 5.512 0.000 . . . . . . . . . . 5553 1 117 . 1 1 14 14 C H2' H 1 4.523 0.001 . . . . . . . . . . 5553 1 118 . 1 1 14 14 C H3' H 1 4.221 0.001 . . . . . . . . . . 5553 1 119 . 1 1 14 14 C H4' H 1 4.428 0.000 . . . . . . . . . . 5553 1 120 . 1 1 14 14 C H5 H 1 5.205 0.001 . . . . . . . . . . 5553 1 121 . 1 1 14 14 C H5' H 1 4.408 0.000 . . . . . . . . . . 5553 1 122 . 1 1 14 14 C H5'' H 1 4.228 0.002 . . . . . . . . . . 5553 1 123 . 1 1 14 14 C H6 H 1 7.395 0.001 . . . . . . . . . . 5553 1 124 . 1 1 15 15 U HO2' H 1 6.679 0.005 . . . . . . . . . . 5553 1 125 . 1 1 15 15 U C6 C 13 125.749 0.000 . . . . . . . . . . 5553 1 126 . 1 1 15 15 U N3 N 15 160.170 0.000 . . . . . . . . . . 5553 1 127 . 1 1 15 15 U P P 31 -4.312 0.000 . . . . . . . . . . 5553 1 128 . 1 1 15 15 U H1' H 1 5.682 0.001 . . . . . . . . . . 5553 1 129 . 1 1 15 15 U H2' H 1 3.807 0.001 . . . . . . . . . . 5553 1 130 . 1 1 15 15 U H3' H 1 4.529 0.003 . . . . . . . . . . 5553 1 131 . 1 1 15 15 U H4' H 1 4.374 0.000 . . . . . . . . . . 5553 1 132 . 1 1 15 15 U H5 H 1 5.715 0.001 . . . . . . . . . . 5553 1 133 . 1 1 15 15 U H5'' H 1 4.089 0.003 . . . . . . . . . . 5553 1 134 . 1 1 15 15 U H6 H 1 7.772 0.002 . . . . . . . . . . 5553 1 135 . 1 1 16 16 U C6 C 13 129.724 0.000 . . . . . . . . . . 5553 1 136 . 1 1 16 16 U N3 N 15 158.343 0.000 . . . . . . . . . . 5553 1 137 . 1 1 16 16 U P P 31 -3.559 0.001 . . . . . . . . . . 5553 1 138 . 1 1 16 16 U H1' H 1 6.107 0.001 . . . . . . . . . . 5553 1 139 . 1 1 16 16 U H2' H 1 4.691 0.001 . . . . . . . . . . 5553 1 140 . 1 1 16 16 U H3' H 1 4.019 0.002 . . . . . . . . . . 5553 1 141 . 1 1 16 16 U H4' H 1 4.482 0.001 . . . . . . . . . . 5553 1 142 . 1 1 16 16 U H5 H 1 5.859 0.002 . . . . . . . . . . 5553 1 143 . 1 1 16 16 U H5'' H 1 4.237 0.001 . . . . . . . . . . 5553 1 144 . 1 1 16 16 U H6 H 1 8.030 0.002 . . . . . . . . . . 5553 1 145 . 1 1 17 17 C H1' H 1 5.965 0.002 . . . . . . . . . . 5553 1 146 . 1 1 17 17 C H2' H 1 4.099 0.001 . . . . . . . . . . 5553 1 147 . 1 1 17 17 C H3' H 1 4.476 0.000 . . . . . . . . . . 5553 1 148 . 1 1 17 17 C H4' H 1 3.791 0.002 . . . . . . . . . . 5553 1 149 . 1 1 17 17 C H5 H 1 6.135 0.002 . . . . . . . . . . 5553 1 150 . 1 1 17 17 C H5' H 1 3.603 0.002 . . . . . . . . . . 5553 1 151 . 1 1 17 17 C H5'' H 1 2.705 0.001 . . . . . . . . . . 5553 1 152 . 1 1 17 17 C H6 H 1 7.694 0.001 . . . . . . . . . . 5553 1 153 . 1 1 17 17 C H41 H 1 7.160 0.006 . . . . . . . . . . 5553 1 154 . 1 1 17 17 C H42 H 1 6.434 0.005 . . . . . . . . . . 5553 1 155 . 1 1 17 17 C P P 31 -5.127 0.004 . . . . . . . . . . 5553 1 156 . 1 1 18 18 G H1' H 1 5.958 0.001 . . . . . . . . . . 5553 1 157 . 1 1 18 18 G H2' H 1 4.849 0.001 . . . . . . . . . . 5553 1 158 . 1 1 18 18 G H3' H 1 5.629 0.001 . . . . . . . . . . 5553 1 159 . 1 1 18 18 G H4' H 1 4.396 0.002 . . . . . . . . . . 5553 1 160 . 1 1 18 18 G H5' H 1 4.178 0.002 . . . . . . . . . . 5553 1 161 . 1 1 18 18 G H5'' H 1 4.387 0.001 . . . . . . . . . . 5553 1 162 . 1 1 18 18 G H8 H 1 7.853 0.000 . . . . . . . . . . 5553 1 163 . 1 1 18 18 G H1 H 1 9.918 0.004 . . . . . . . . . . 5553 1 164 . 1 1 18 18 G C8 C 13 127.980 0.000 . . . . . . . . . . 5553 1 165 . 1 1 18 18 G N1 N 15 143.233 0.000 . . . . . . . . . . 5553 1 166 . 1 1 18 18 G P P 31 -5.064 0.000 . . . . . . . . . . 5553 1 167 . 1 1 19 19 G H1' H 1 4.451 0.001 . . . . . . . . . . 5553 1 168 . 1 1 19 19 G H2' H 1 4.435 0.001 . . . . . . . . . . 5553 1 169 . 1 1 19 19 G H3' H 1 4.244 0.000 . . . . . . . . . . 5553 1 170 . 1 1 19 19 G H4' H 1 4.262 0.000 . . . . . . . . . . 5553 1 171 . 1 1 19 19 G H5'' H 1 4.497 0.000 . . . . . . . . . . 5553 1 172 . 1 1 19 19 G H8 H 1 8.285 0.001 . . . . . . . . . . 5553 1 173 . 1 1 19 19 G H1 H 1 13.559 0.003 . . . . . . . . . . 5553 1 174 . 1 1 19 19 G H21 H 1 6.512 0.004 . . . . . . . . . . 5553 1 175 . 1 1 19 19 G H22 H 1 8.978 0.002 . . . . . . . . . . 5553 1 176 . 1 1 19 19 G C8 C 13 123.805 0.000 . . . . . . . . . . 5553 1 177 . 1 1 19 19 G N1 N 15 148.501 0.000 . . . . . . . . . . 5553 1 178 . 1 1 19 19 G P P 31 -2.584 0.003 . . . . . . . . . . 5553 1 179 . 1 1 20 20 C H2' H 1 4.457 0.003 . . . . . . . . . . 5553 1 180 . 1 1 20 20 C H3' H 1 4.407 0.000 . . . . . . . . . . 5553 1 181 . 1 1 20 20 C H5 H 1 5.262 0.001 . . . . . . . . . . 5553 1 182 . 1 1 20 20 C H6 H 1 7.678 0.001 . . . . . . . . . . 5553 1 183 . 1 1 20 20 C H41 H 1 6.972 0.004 . . . . . . . . . . 5553 1 184 . 1 1 20 20 C H42 H 1 8.830 0.004 . . . . . . . . . . 5553 1 185 . 1 1 20 20 C C6 C 13 127.835 0.000 . . . . . . . . . . 5553 1 186 . 1 1 20 20 C P P 31 -4.722 0.000 . . . . . . . . . . 5553 1 187 . 1 1 21 21 C H1' H 1 5.530 0.003 . . . . . . . . . . 5553 1 188 . 1 1 21 21 C H2' H 1 4.466 0.001 . . . . . . . . . . 5553 1 189 . 1 1 21 21 C H3' H 1 4.401 0.001 . . . . . . . . . . 5553 1 190 . 1 1 21 21 C H5 H 1 5.526 0.001 . . . . . . . . . . 5553 1 191 . 1 1 21 21 C H6 H 1 7.724 0.000 . . . . . . . . . . 5553 1 192 . 1 1 21 21 C H41 H 1 6.960 0.008 . . . . . . . . . . 5553 1 193 . 1 1 21 21 C H42 H 1 8.553 0.008 . . . . . . . . . . 5553 1 194 . 1 1 21 21 C C6 C 13 126.255 0.000 . . . . . . . . . . 5553 1 195 . 1 1 22 22 U H1' H 1 5.597 0.000 . . . . . . . . . . 5553 1 196 . 1 1 22 22 U H2' H 1 4.333 0.000 . . . . . . . . . . 5553 1 197 . 1 1 22 22 U H3' H 1 4.291 0.001 . . . . . . . . . . 5553 1 198 . 1 1 22 22 U H4' H 1 4.389 0.000 . . . . . . . . . . 5553 1 199 . 1 1 22 22 U H5 H 1 5.435 0.001 . . . . . . . . . . 5553 1 200 . 1 1 22 22 U H6 H 1 7.698 0.001 . . . . . . . . . . 5553 1 201 . 1 1 22 22 U C6 C 13 127.478 0.000 . . . . . . . . . . 5553 1 202 . 1 1 22 22 U P P 31 -3.934 0.000 . . . . . . . . . . 5553 1 203 . 1 1 23 23 G H1' H 1 5.587 0.001 . . . . . . . . . . 5553 1 204 . 1 1 23 23 G H2' H 1 4.551 0.000 . . . . . . . . . . 5553 1 205 . 1 1 23 23 G H3' H 1 4.479 0.012 . . . . . . . . . . 5553 1 206 . 1 1 23 23 G H4' H 1 4.622 0.000 . . . . . . . . . . 5553 1 207 . 1 1 23 23 G H5' H 1 4.138 0.000 . . . . . . . . . . 5553 1 208 . 1 1 23 23 G H8 H 1 7.893 0.001 . . . . . . . . . . 5553 1 209 . 1 1 23 23 G C8 C 13 123.438 0.000 . . . . . . . . . . 5553 1 210 . 1 1 23 23 G P P 31 -4.486 0.000 . . . . . . . . . . 5553 1 211 . 1 1 24 24 C H1' H 1 5.728 0.001 . . . . . . . . . . 5553 1 212 . 1 1 24 24 C H2' H 1 4.131 0.004 . . . . . . . . . . 5553 1 213 . 1 1 24 24 C H3' H 1 4.188 0.001 . . . . . . . . . . 5553 1 214 . 1 1 24 24 C H4' H 1 4.084 0.000 . . . . . . . . . . 5553 1 215 . 1 1 24 24 C H5 H 1 5.540 0.000 . . . . . . . . . . 5553 1 216 . 1 1 24 24 C H6 H 1 7.677 0.002 . . . . . . . . . . 5553 1 217 . 1 1 24 24 C P P 31 -4.444 0.000 . . . . . . . . . . 5553 1 218 . 1 1 25 25 U H1' H 1 5.567 0.001 . . . . . . . . . . 5553 1 219 . 1 1 25 25 U H2' H 1 4.494 0.000 . . . . . . . . . . 5553 1 220 . 1 1 25 25 U H3' H 1 4.401 0.001 . . . . . . . . . . 5553 1 221 . 1 1 25 25 U H4' H 1 4.535 0.000 . . . . . . . . . . 5553 1 222 . 1 1 25 25 U H5 H 1 5.562 0.000 . . . . . . . . . . 5553 1 223 . 1 1 25 25 U H5' H 1 4.113 0.002 . . . . . . . . . . 5553 1 224 . 1 1 25 25 U H6 H 1 7.838 0.001 . . . . . . . . . . 5553 1 225 . 1 1 25 25 U C6 C 13 127.370 0.000 . . . . . . . . . . 5553 1 226 . 1 1 26 26 U H1' H 1 5.635 0.000 . . . . . . . . . . 5553 1 227 . 1 1 26 26 U H2' H 1 4.496 0.000 . . . . . . . . . . 5553 1 228 . 1 1 26 26 U H3' H 1 4.449 0.000 . . . . . . . . . . 5553 1 229 . 1 1 26 26 U H5 H 1 5.630 0.000 . . . . . . . . . . 5553 1 230 . 1 1 26 26 U H6 H 1 7.947 0.001 . . . . . . . . . . 5553 1 231 . 1 1 26 26 U H3 H 1 13.435 0.003 . . . . . . . . . . 5553 1 232 . 1 1 26 26 U N3 N 15 162.763 0.000 . . . . . . . . . . 5553 1 233 . 1 1 27 27 U H1' H 1 5.636 0.001 . . . . . . . . . . 5553 1 234 . 1 1 27 27 U H2' H 1 4.498 0.000 . . . . . . . . . . 5553 1 235 . 1 1 27 27 U H3' H 1 4.389 0.001 . . . . . . . . . . 5553 1 236 . 1 1 27 27 U H4' H 1 4.467 0.000 . . . . . . . . . . 5553 1 237 . 1 1 27 27 U H5 H 1 5.562 0.000 . . . . . . . . . . 5553 1 238 . 1 1 27 27 U H6 H 1 7.998 0.001 . . . . . . . . . . 5553 1 239 . 1 1 27 27 U H3 H 1 13.787 0.010 . . . . . . . . . . 5553 1 240 . 1 1 27 27 U C6 C 13 127.709 0.000 . . . . . . . . . . 5553 1 241 . 1 1 27 27 U N3 N 15 163.057 0.000 . . . . . . . . . . 5553 1 242 . 1 1 27 27 U P P 31 -4.012 0.000 . . . . . . . . . . 5553 1 243 . 1 1 28 28 C H1' H 1 5.554 0.000 . . . . . . . . . . 5553 1 244 . 1 1 28 28 C H2' H 1 4.451 0.001 . . . . . . . . . . 5553 1 245 . 1 1 28 28 C H3' H 1 4.413 0.000 . . . . . . . . . . 5553 1 246 . 1 1 28 28 C H4' H 1 4.392 0.000 . . . . . . . . . . 5553 1 247 . 1 1 28 28 C H5 H 1 5.567 0.000 . . . . . . . . . . 5553 1 248 . 1 1 28 28 C H6 H 1 7.754 0.001 . . . . . . . . . . 5553 1 249 . 1 1 28 28 C H41 H 1 6.861 0.007 . . . . . . . . . . 5553 1 250 . 1 1 28 28 C H42 H 1 8.150 0.005 . . . . . . . . . . 5553 1 251 . 1 1 28 28 C P P 31 -4.231 0.000 . . . . . . . . . . 5553 1 252 . 1 1 29 29 G H1' H 1 5.625 0.000 . . . . . . . . . . 5553 1 253 . 1 1 29 29 G H2' H 1 4.407 0.001 . . . . . . . . . . 5553 1 254 . 1 1 29 29 G H3' H 1 4.484 0.000 . . . . . . . . . . 5553 1 255 . 1 1 29 29 G H8 H 1 7.540 0.000 . . . . . . . . . . 5553 1 256 . 1 1 29 29 G C8 C 13 122.255 0.000 . . . . . . . . . . 5553 1 257 . 1 1 29 29 G N1 N 15 146.268 0.000 . . . . . . . . . . 5553 1 258 . 1 1 29 29 G P P 31 -3.777 0.000 . . . . . . . . . . 5553 1 259 . 1 1 30 30 C H5 H 1 5.250 0.000 . . . . . . . . . . 5553 1 260 . 1 1 30 30 C H6 H 1 7.418 0.002 . . . . . . . . . . 5553 1 stop_ save_