################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34677 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 'Non-exchangeable protons were assigned based on Sample 2, and the exchangeable protons were assigned based on Sample 1.' _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 '2D 1H-1H NOESY' . . . 34677 1 2 '2D 1H-1H NOESY' . . . 34677 1 3 '2D 1H-1H TOCSY' . . . 34677 1 4 '2D 1H-13C HSQC' . . . 34677 1 5 JR-HMBC . . . 34677 1 6 'H8N2 HNN-COSY' . . . 34677 1 7 'H1N2 HNN-COSY' . . . 34677 1 8 'constant-time HSQC' . . . 34677 1 9 'constant-time HSQC' . . . 34677 1 10 'constant-time HSQC' . . . 34677 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 11.505 0.001 . 1 . . . . A 1 G H1 . 34677 1 2 . 1 . 1 1 1 G H1' H 1 5.848 0.001 . 1 . . . . A 1 G H1' . 34677 1 3 . 1 . 1 1 1 G H2' H 1 4.976 0.001 . 1 . . . . A 1 G H2' . 34677 1 4 . 1 . 1 1 1 G H3' H 1 4.764 0.000 . 1 . . . . A 1 G H3' . 34677 1 5 . 1 . 1 1 1 G H4' H 1 4.660 0.001 . 1 . . . . A 1 G H4' . 34677 1 6 . 1 . 1 1 1 G H5' H 1 4.382 0.000 . . . . . . A 1 G H5' . 34677 1 7 . 1 . 1 1 1 G H5'' H 1 4.365 0.000 . . . . . . A 1 G H5'' . 34677 1 8 . 1 . 1 1 1 G H8 H 1 8.129 0.001 . 1 . . . . A 1 G H8 . 34677 1 9 . 1 . 1 1 1 G C1' C 13 90.034 0.028 . 1 . . . . A 1 G C1' . 34677 1 10 . 1 . 1 1 1 G C2' C 13 75.236 0.033 . 1 . . . . A 1 G C2' . 34677 1 11 . 1 . 1 1 1 G C3' C 13 73.316 0.000 . 1 . . . . A 1 G C3' . 34677 1 12 . 1 . 1 1 1 G C4' C 13 84.697 0.016 . 1 . . . . A 1 G C4' . 34677 1 13 . 1 . 1 1 1 G C5 C 13 118.459 0.000 . 1 . . . . A 1 G C5 . 34677 1 14 . 1 . 1 1 1 G C5' C 13 68.676 0.010 . 1 . . . . A 1 G C5' . 34677 1 15 . 1 . 1 1 1 G C8 C 13 138.642 0.022 . 1 . . . . A 1 G C8 . 34677 1 16 . 1 . 1 1 1 G N2 N 15 80.362 0.000 . 1 . . . . A 1 G N2 . 34677 1 17 . 1 . 1 2 2 G H1 H 1 11.685 0.001 . 1 . . . . A 2 G H1 . 34677 1 18 . 1 . 1 2 2 G H1' H 1 5.979 0.001 . 1 . . . . A 2 G H1' . 34677 1 19 . 1 . 1 2 2 G H2' H 1 4.468 0.000 . 1 . . . . A 2 G H2' . 34677 1 20 . 1 . 1 2 2 G H4' H 1 4.622 0.001 . 1 . . . . A 2 G H4' . 34677 1 21 . 1 . 1 2 2 G H8 H 1 7.997 0.001 . 1 . . . . A 2 G H8 . 34677 1 22 . 1 . 1 2 2 G H21 H 1 9.778 0.000 . . . . . . A 2 G H21 . 34677 1 23 . 1 . 1 2 2 G H22 H 1 5.928 0.000 . . . . . . A 2 G H22 . 34677 1 24 . 1 . 1 2 2 G C1' C 13 93.355 0.022 . 1 . . . . A 2 G C1' . 34677 1 25 . 1 . 1 2 2 G C2' C 13 75.124 0.031 . 1 . . . . A 2 G C2' . 34677 1 26 . 1 . 1 2 2 G C4' C 13 82.845 0.002 . 1 . . . . A 2 G C4' . 34677 1 27 . 1 . 1 2 2 G C5 C 13 118.026 0.001 . 1 . . . . A 2 G C5 . 34677 1 28 . 1 . 1 2 2 G C8 C 13 137.858 0.011 . 1 . . . . A 2 G C8 . 34677 1 29 . 1 . 1 2 2 G N2 N 15 82.263 0.001 . 1 . . . . A 2 G N2 . 34677 1 30 . 1 . 1 3 3 G H1 H 1 11.541 0.002 . 1 . . . . A 3 G H1 . 34677 1 31 . 1 . 1 3 3 G H1' H 1 6.086 0.001 . 1 . . . . A 3 G H1' . 34677 1 32 . 1 . 1 3 3 G H2' H 1 4.293 0.000 . 1 . . . . A 3 G H2' . 34677 1 33 . 1 . 1 3 3 G H3' H 1 4.767 0.000 . 1 . . . . A 3 G H3' . 34677 1 34 . 1 . 1 3 3 G H4' H 1 4.398 0.001 . 1 . . . . A 3 G H4' . 34677 1 35 . 1 . 1 3 3 G H5' H 1 4.611 0.000 . . . . . . A 3 G H5' . 34677 1 36 . 1 . 1 3 3 G H5'' H 1 4.103 0.000 . . . . . . A 3 G H5'' . 34677 1 37 . 1 . 1 3 3 G H8 H 1 7.883 0.001 . 1 . . . . A 3 G H8 . 34677 1 38 . 1 . 1 3 3 G C1' C 13 90.931 0.048 . 1 . . . . A 3 G C1' . 34677 1 39 . 1 . 1 3 3 G C2' C 13 77.403 0.000 . 1 . . . . A 3 G C2' . 34677 1 40 . 1 . 1 3 3 G C4' C 13 83.787 0.029 . 1 . . . . A 3 G C4' . 34677 1 41 . 1 . 1 3 3 G C5 C 13 117.526 0.003 . 1 . . . . A 3 G C5 . 34677 1 42 . 1 . 1 3 3 G C5' C 13 65.964 0.015 . 1 . . . . A 3 G C5' . 34677 1 43 . 1 . 1 3 3 G C8 C 13 137.598 0.028 . 1 . . . . A 3 G C8 . 34677 1 44 . 1 . 1 3 3 G N2 N 15 81.873 0.022 . 1 . . . . A 3 G N2 . 34677 1 45 . 1 . 1 4 4 C H1' H 1 5.821 0.001 . 1 . . . . A 4 C H1' . 34677 1 46 . 1 . 1 4 4 C H2' H 1 4.255 0.000 . 1 . . . . A 4 C H2' . 34677 1 47 . 1 . 1 4 4 C H3' H 1 4.530 0.000 . 1 . . . . A 4 C H3' . 34677 1 48 . 1 . 1 4 4 C H4' H 1 4.215 0.001 . 1 . . . . A 4 C H4' . 34677 1 49 . 1 . 1 4 4 C H5 H 1 5.844 0.000 . 1 . . . . A 4 C H5 . 34677 1 50 . 1 . 1 4 4 C H5'' H 1 4.044 0.000 . . . . . . A 4 C H5'' . 34677 1 51 . 1 . 1 4 4 C H6 H 1 7.683 0.001 . 1 . . . . A 4 C H6 . 34677 1 52 . 1 . 1 4 4 C C1' C 13 91.571 0.000 . 1 . . . . A 4 C C1' . 34677 1 53 . 1 . 1 4 4 C C2' C 13 76.038 0.000 . 1 . . . . A 4 C C2' . 34677 1 54 . 1 . 1 4 4 C C3' C 13 76.494 0.000 . 1 . . . . A 4 C C3' . 34677 1 55 . 1 . 1 4 4 C C4' C 13 84.549 0.000 . 1 . . . . A 4 C C4' . 34677 1 56 . 1 . 1 4 4 C C5 C 13 98.969 0.000 . 1 . . . . A 4 C C5 . 34677 1 57 . 1 . 1 4 4 C C6 C 13 143.307 0.000 . 1 . . . . A 4 C C6 . 34677 1 58 . 1 . 1 5 5 C H1' H 1 5.948 0.001 . 1 . . . . A 5 C H1' . 34677 1 59 . 1 . 1 5 5 C H2' H 1 4.341 0.002 . 1 . . . . A 5 C H2' . 34677 1 60 . 1 . 1 5 5 C H3' H 1 4.589 0.002 . 1 . . . . A 5 C H3' . 34677 1 61 . 1 . 1 5 5 C H4' H 1 4.376 0.000 . 1 . . . . A 5 C H4' . 34677 1 62 . 1 . 1 5 5 C H5 H 1 5.988 0.000 . 1 . . . . A 5 C H5 . 34677 1 63 . 1 . 1 5 5 C H5' H 1 4.106 0.002 . . . . . . A 5 C H5' . 34677 1 64 . 1 . 1 5 5 C H5'' H 1 4.068 0.000 . . . . . . A 5 C H5'' . 34677 1 65 . 1 . 1 5 5 C H6 H 1 7.796 0.002 . 1 . . . . A 5 C H6 . 34677 1 66 . 1 . 1 5 5 C C1' C 13 91.414 0.000 . 1 . . . . A 5 C C1' . 34677 1 67 . 1 . 1 5 5 C C2' C 13 75.953 0.000 . 1 . . . . A 5 C C2' . 34677 1 68 . 1 . 1 5 5 C C3' C 13 76.859 0.000 . 1 . . . . A 5 C C3' . 34677 1 69 . 1 . 1 5 5 C C4' C 13 84.540 0.000 . 1 . . . . A 5 C C4' . 34677 1 70 . 1 . 1 5 5 C C5 C 13 99.303 0.000 . 1 . . . . A 5 C C5 . 34677 1 71 . 1 . 1 5 5 C C5' C 13 67.537 0.000 . 1 . . . . A 5 C C5' . 34677 1 72 . 1 . 1 5 5 C C6 C 13 143.672 0.000 . 1 . . . . A 5 C C6 . 34677 1 73 . 1 . 1 6 6 A H1' H 1 6.109 0.002 . 1 . . . . A 6 A H1' . 34677 1 74 . 1 . 1 6 6 A H2 H 1 8.264 0.000 . 1 . . . . A 6 A H2 . 34677 1 75 . 1 . 1 6 6 A H2' H 1 4.894 0.001 . 1 . . . . A 6 A H2' . 34677 1 76 . 1 . 1 6 6 A H3' H 1 4.825 0.002 . 1 . . . . A 6 A H3' . 34677 1 77 . 1 . 1 6 6 A H4' H 1 4.592 0.001 . 1 . . . . A 6 A H4' . 34677 1 78 . 1 . 1 6 6 A H5' H 1 4.271 0.000 . . . . . . A 6 A H5' . 34677 1 79 . 1 . 1 6 6 A H5'' H 1 4.215 0.000 . . . . . . A 6 A H5'' . 34677 1 80 . 1 . 1 6 6 A H8 H 1 8.501 0.000 . 1 . . . . A 6 A H8 . 34677 1 81 . 1 . 1 6 6 A C1' C 13 89.773 0.014 . 1 . . . . A 6 A C1' . 34677 1 82 . 1 . 1 6 6 A C2 C 13 155.667 0.022 . 1 . . . . A 6 A C2 . 34677 1 83 . 1 . 1 6 6 A C2' C 13 76.038 0.014 . 1 . . . . A 6 A C2' . 34677 1 84 . 1 . 1 6 6 A C3' C 13 77.294 0.015 . 1 . . . . A 6 A C3' . 34677 1 85 . 1 . 1 6 6 A C4' C 13 85.590 0.003 . 1 . . . . A 6 A C4' . 34677 1 86 . 1 . 1 6 6 A C5 C 13 121.545 0.011 . 1 . . . . A 6 A C5 . 34677 1 87 . 1 . 1 6 6 A C5' C 13 67.845 0.012 . 1 . . . . A 6 A C5' . 34677 1 88 . 1 . 1 6 6 A C8 C 13 142.284 0.019 . 1 . . . . A 6 A C8 . 34677 1 89 . 1 . 1 7 7 U H1' H 1 5.902 0.001 . 1 . . . . A 7 U H1' . 34677 1 90 . 1 . 1 7 7 U H2' H 1 4.352 0.000 . 1 . . . . A 7 U H2' . 34677 1 91 . 1 . 1 7 7 U H3' H 1 4.650 0.001 . 1 . . . . A 7 U H3' . 34677 1 92 . 1 . 1 7 7 U H4' H 1 4.408 0.001 . 1 . . . . A 7 U H4' . 34677 1 93 . 1 . 1 7 7 U H5 H 1 5.796 0.002 . 1 . . . . A 7 U H5 . 34677 1 94 . 1 . 1 7 7 U H5' H 1 4.120 0.001 . . . . . . A 7 U H5' . 34677 1 95 . 1 . 1 7 7 U H5'' H 1 4.085 0.000 . . . . . . A 7 U H5'' . 34677 1 96 . 1 . 1 7 7 U H6 H 1 7.793 0.001 . 1 . . . . A 7 U H6 . 34677 1 97 . 1 . 1 7 7 U C1' C 13 90.430 0.028 . 1 . . . . A 7 U C1' . 34677 1 98 . 1 . 1 7 7 U C2' C 13 75.791 0.005 . 1 . . . . A 7 U C2' . 34677 1 99 . 1 . 1 7 7 U C3' C 13 77.299 0.007 . 1 . . . . A 7 U C3' . 34677 1 100 . 1 . 1 7 7 U C4' C 13 85.049 0.010 . 1 . . . . A 7 U C4' . 34677 1 101 . 1 . 1 7 7 U C5 C 13 105.447 0.032 . 1 . . . . A 7 U C5 . 34677 1 102 . 1 . 1 7 7 U C5' C 13 67.960 0.008 . 1 . . . . A 7 U C5' . 34677 1 103 . 1 . 1 7 7 U C6 C 13 143.668 0.001 . 1 . . . . A 7 U C6 . 34677 1 104 . 1 . 1 8 8 G H1' H 1 5.903 0.001 . 1 . . . . A 8 G H1' . 34677 1 105 . 1 . 1 8 8 G H2' H 1 4.989 0.000 . 1 . . . . A 8 G H2' . 34677 1 106 . 1 . 1 8 8 G H3' H 1 4.934 0.000 . 1 . . . . A 8 G H3' . 34677 1 107 . 1 . 1 8 8 G H4' H 1 4.545 0.002 . 1 . . . . A 8 G H4' . 34677 1 108 . 1 . 1 8 8 G H5' H 1 4.472 0.000 . . . . . . A 8 G H5' . 34677 1 109 . 1 . 1 8 8 G H5'' H 1 4.244 0.000 . . . . . . A 8 G H5'' . 34677 1 110 . 1 . 1 8 8 G H8 H 1 8.029 0.001 . 1 . . . . A 8 G H8 . 34677 1 111 . 1 . 1 8 8 G C1' C 13 89.952 0.028 . 1 . . . . A 8 G C1' . 34677 1 112 . 1 . 1 8 8 G C2' C 13 75.038 0.006 . 1 . . . . A 8 G C2' . 34677 1 113 . 1 . 1 8 8 G C3' C 13 77.188 0.010 . 1 . . . . A 8 G C3' . 34677 1 114 . 1 . 1 8 8 G C4' C 13 85.611 0.019 . 1 . . . . A 8 G C4' . 34677 1 115 . 1 . 1 8 8 G C5 C 13 119.152 0.000 . 1 . . . . A 8 G C5 . 34677 1 116 . 1 . 1 8 8 G C8 C 13 140.197 0.078 . 1 . . . . A 8 G C8 . 34677 1 117 . 1 . 1 9 9 G H1 H 1 11.501 0.002 . 1 . . . . A 9 G H1 . 34677 1 118 . 1 . 1 9 9 G H1' H 1 5.840 0.001 . 1 . . . . A 9 G H1' . 34677 1 119 . 1 . 1 9 9 G H2' H 1 5.014 0.000 . 1 . . . . A 9 G H2' . 34677 1 120 . 1 . 1 9 9 G H3' H 1 4.783 0.002 . 1 . . . . A 9 G H3' . 34677 1 121 . 1 . 1 9 9 G H4' H 1 4.624 0.000 . 1 . . . . A 9 G H4' . 34677 1 122 . 1 . 1 9 9 G H5' H 1 4.350 0.000 . . . . . . A 9 G H5' . 34677 1 123 . 1 . 1 9 9 G H5'' H 1 4.341 0.000 . . . . . . A 9 G H5'' . 34677 1 124 . 1 . 1 9 9 G H8 H 1 8.108 0.001 . 1 . . . . A 9 G H8 . 34677 1 125 . 1 . 1 9 9 G C1' C 13 90.686 0.000 . 1 . . . . A 9 G C1' . 34677 1 126 . 1 . 1 9 9 G C2' C 13 75.007 0.028 . 1 . . . . A 9 G C2' . 34677 1 127 . 1 . 1 9 9 G C3' C 13 73.419 0.007 . 1 . . . . A 9 G C3' . 34677 1 128 . 1 . 1 9 9 G C4' C 13 84.778 0.001 . 1 . . . . A 9 G C4' . 34677 1 129 . 1 . 1 9 9 G C5 C 13 118.580 0.001 . 1 . . . . A 9 G C5 . 34677 1 130 . 1 . 1 9 9 G C8 C 13 138.491 0.019 . 1 . . . . A 9 G C8 . 34677 1 131 . 1 . 1 9 9 G N2 N 15 80.758 0.002 . 1 . . . . A 9 G N2 . 34677 1 132 . 1 . 1 10 10 G H1 H 1 11.540 0.001 . 1 . . . . A 10 G H1 . 34677 1 133 . 1 . 1 10 10 G H1' H 1 5.978 0.001 . 1 . . . . A 10 G H1' . 34677 1 134 . 1 . 1 10 10 G H2' H 1 4.697 0.000 . 1 . . . . A 10 G H2' . 34677 1 135 . 1 . 1 10 10 G H4' H 1 4.641 0.000 . 1 . . . . A 10 G H4' . 34677 1 136 . 1 . 1 10 10 G H5' H 1 4.535 0.000 . . . . . . A 10 G H5' . 34677 1 137 . 1 . 1 10 10 G H5'' H 1 4.450 0.000 . . . . . . A 10 G H5'' . 34677 1 138 . 1 . 1 10 10 G H8 H 1 7.978 0.001 . 1 . . . . A 10 G H8 . 34677 1 139 . 1 . 1 10 10 G H21 H 1 9.391 0.000 . . . . . . A 10 G H21 . 34677 1 140 . 1 . 1 10 10 G H22 H 1 6.851 0.000 . . . . . . A 10 G H22 . 34677 1 141 . 1 . 1 10 10 G C1' C 13 93.348 0.028 . 1 . . . . A 10 G C1' . 34677 1 142 . 1 . 1 10 10 G C2' C 13 74.689 0.001 . 1 . . . . A 10 G C2' . 34677 1 143 . 1 . 1 10 10 G C4' C 13 83.413 0.002 . 1 . . . . A 10 G C4' . 34677 1 144 . 1 . 1 10 10 G C5 C 13 117.850 0.002 . 1 . . . . A 10 G C5 . 34677 1 145 . 1 . 1 10 10 G C8 C 13 138.126 0.017 . 1 . . . . A 10 G C8 . 34677 1 146 . 1 . 1 10 10 G N2 N 15 82.686 0.006 . 1 . . . . A 10 G N2 . 34677 1 147 . 1 . 1 11 11 G H1 H 1 11.384 0.001 . 1 . . . . A 11 G H1 . 34677 1 148 . 1 . 1 11 11 G H1' H 1 6.211 0.000 . 1 . . . . A 11 G H1' . 34677 1 149 . 1 . 1 11 11 G H2' H 1 4.665 0.001 . 1 . . . . A 11 G H2' . 34677 1 150 . 1 . 1 11 11 G H3' H 1 4.806 0.000 . 1 . . . . A 11 G H3' . 34677 1 151 . 1 . 1 11 11 G H4' H 1 4.770 0.001 . 1 . . . . A 11 G H4' . 34677 1 152 . 1 . 1 11 11 G H5' H 1 4.806 0.000 . . . . . . A 11 G H5' . 34677 1 153 . 1 . 1 11 11 G H5'' H 1 4.100 0.001 . . . . . . A 11 G H5'' . 34677 1 154 . 1 . 1 11 11 G H8 H 1 7.921 0.000 . 1 . . . . A 11 G H8 . 34677 1 155 . 1 . 1 11 11 G C1' C 13 87.452 0.043 . 1 . . . . A 11 G C1' . 34677 1 156 . 1 . 1 11 11 G C2' C 13 77.458 0.034 . 1 . . . . A 11 G C2' . 34677 1 157 . 1 . 1 11 11 G C3' C 13 81.416 0.024 . 1 . . . . A 11 G C3' . 34677 1 158 . 1 . 1 11 11 G C4' C 13 83.883 0.000 . 1 . . . . A 11 G C4' . 34677 1 159 . 1 . 1 11 11 G C5 C 13 116.901 0.001 . 1 . . . . A 11 G C5 . 34677 1 160 . 1 . 1 11 11 G C5' C 13 67.671 0.016 . 1 . . . . A 11 G C5' . 34677 1 161 . 1 . 1 11 11 G C8 C 13 137.988 0.022 . 1 . . . . A 11 G C8 . 34677 1 162 . 1 . 1 11 11 G N2 N 15 82.639 0.008 . 1 . . . . A 11 G N2 . 34677 1 163 . 1 . 1 12 12 U H1' H 1 6.236 0.001 . 1 . . . . A 12 U H1' . 34677 1 164 . 1 . 1 12 12 U H2' H 1 4.505 0.001 . 1 . . . . A 12 U H2' . 34677 1 165 . 1 . 1 12 12 U H3' H 1 4.940 0.001 . 1 . . . . A 12 U H3' . 34677 1 166 . 1 . 1 12 12 U H4' H 1 4.762 0.002 . 1 . . . . A 12 U H4' . 34677 1 167 . 1 . 1 12 12 U H5 H 1 6.043 0.000 . 1 . . . . A 12 U H5 . 34677 1 168 . 1 . 1 12 12 U H5' H 1 4.408 0.002 . . . . . . A 12 U H5' . 34677 1 169 . 1 . 1 12 12 U H5'' H 1 4.360 0.000 . . . . . . A 12 U H5'' . 34677 1 170 . 1 . 1 12 12 U H6 H 1 7.995 0.001 . 1 . . . . A 12 U H6 . 34677 1 171 . 1 . 1 12 12 U C1' C 13 89.082 0.006 . 1 . . . . A 12 U C1' . 34677 1 172 . 1 . 1 12 12 U C2' C 13 76.195 0.003 . 1 . . . . A 12 U C2' . 34677 1 173 . 1 . 1 12 12 U C3' C 13 79.416 0.003 . 1 . . . . A 12 U C3' . 34677 1 174 . 1 . 1 12 12 U C4' C 13 86.072 0.006 . 1 . . . . A 12 U C4' . 34677 1 175 . 1 . 1 12 12 U C5 C 13 105.924 0.045 . 1 . . . . A 12 U C5 . 34677 1 176 . 1 . 1 12 12 U C5' C 13 68.640 0.020 . 1 . . . . A 12 U C5' . 34677 1 177 . 1 . 1 12 12 U C6 C 13 143.802 0.032 . 1 . . . . A 12 U C6 . 34677 1 178 . 1 . 1 13 13 G H1 H 1 11.443 0.001 . 1 . . . . A 13 G H1 . 34677 1 179 . 1 . 1 13 13 G H1' H 1 5.781 0.001 . 1 . . . . A 13 G H1' . 34677 1 180 . 1 . 1 13 13 G H2' H 1 4.982 0.000 . 1 . . . . A 13 G H2' . 34677 1 181 . 1 . 1 13 13 G H3' H 1 4.681 0.001 . 1 . . . . A 13 G H3' . 34677 1 182 . 1 . 1 13 13 G H4' H 1 4.591 0.000 . 1 . . . . A 13 G H4' . 34677 1 183 . 1 . 1 13 13 G H5' H 1 4.450 0.000 . . . . . . A 13 G H5' . 34677 1 184 . 1 . 1 13 13 G H5'' H 1 4.354 0.000 . . . . . . A 13 G H5'' . 34677 1 185 . 1 . 1 13 13 G H8 H 1 7.855 0.001 . 1 . . . . A 13 G H8 . 34677 1 186 . 1 . 1 13 13 G C1' C 13 94.117 0.028 . 1 . . . . A 13 G C1' . 34677 1 187 . 1 . 1 13 13 G C2' C 13 75.102 0.032 . 1 . . . . A 13 G C2' . 34677 1 188 . 1 . 1 13 13 G C3' C 13 76.163 0.037 . 1 . . . . A 13 G C3' . 34677 1 189 . 1 . 1 13 13 G C4' C 13 82.817 0.010 . 1 . . . . A 13 G C4' . 34677 1 190 . 1 . 1 13 13 G C5 C 13 119.261 0.003 . 1 . . . . A 13 G C5 . 34677 1 191 . 1 . 1 13 13 G C5' C 13 67.240 0.015 . 1 . . . . A 13 G C5' . 34677 1 192 . 1 . 1 13 13 G C8 C 13 137.714 0.048 . 1 . . . . A 13 G C8 . 34677 1 193 . 1 . 1 13 13 G N2 N 15 80.423 0.006 . 1 . . . . A 13 G N2 . 34677 1 194 . 1 . 1 14 14 G H1 H 1 11.622 0.001 . 1 . . . . A 14 G H1 . 34677 1 195 . 1 . 1 14 14 G H1' H 1 5.969 0.001 . 1 . . . . A 14 G H1' . 34677 1 196 . 1 . 1 14 14 G H2' H 1 4.441 0.000 . 1 . . . . A 14 G H2' . 34677 1 197 . 1 . 1 14 14 G H3' H 1 4.866 0.000 . 1 . . . . A 14 G H3' . 34677 1 198 . 1 . 1 14 14 G H4' H 1 4.584 0.000 . 1 . . . . A 14 G H4' . 34677 1 199 . 1 . 1 14 14 G H5' H 1 4.686 0.000 . . . . . . A 14 G H5' . 34677 1 200 . 1 . 1 14 14 G H5'' H 1 4.247 0.001 . . . . . . A 14 G H5'' . 34677 1 201 . 1 . 1 14 14 G H8 H 1 7.927 0.001 . 1 . . . . A 14 G H8 . 34677 1 202 . 1 . 1 14 14 G H21 H 1 9.601 0.000 . . . . . . A 14 G H21 . 34677 1 203 . 1 . 1 14 14 G C1' C 13 93.103 0.029 . 1 . . . . A 14 G C1' . 34677 1 204 . 1 . 1 14 14 G C2' C 13 75.249 0.021 . 1 . . . . A 14 G C2' . 34677 1 205 . 1 . 1 14 14 G C3' C 13 72.923 0.021 . 1 . . . . A 14 G C3' . 34677 1 206 . 1 . 1 14 14 G C4' C 13 82.418 0.033 . 1 . . . . A 14 G C4' . 34677 1 207 . 1 . 1 14 14 G C5 C 13 117.915 0.004 . 1 . . . . A 14 G C5 . 34677 1 208 . 1 . 1 14 14 G C5' C 13 64.871 0.011 . 1 . . . . A 14 G C5' . 34677 1 209 . 1 . 1 14 14 G C8 C 13 137.500 0.025 . 1 . . . . A 14 G C8 . 34677 1 210 . 1 . 1 14 14 G N2 N 15 81.763 0.001 . 1 . . . . A 14 G N2 . 34677 1 211 . 1 . 1 15 15 G H1 H 1 11.367 0.002 . 1 . . . . A 15 G H1 . 34677 1 212 . 1 . 1 15 15 G H1' H 1 6.027 0.002 . 1 . . . . A 15 G H1' . 34677 1 213 . 1 . 1 15 15 G H2' H 1 4.307 0.000 . 1 . . . . A 15 G H2' . 34677 1 214 . 1 . 1 15 15 G H3' H 1 4.755 0.002 . 1 . . . . A 15 G H3' . 34677 1 215 . 1 . 1 15 15 G H4' H 1 4.249 0.001 . 1 . . . . A 15 G H4' . 34677 1 216 . 1 . 1 15 15 G H5' H 1 4.502 0.001 . . . . . . A 15 G H5' . 34677 1 217 . 1 . 1 15 15 G H5'' H 1 3.989 0.001 . . . . . . A 15 G H5'' . 34677 1 218 . 1 . 1 15 15 G H8 H 1 7.907 0.000 . 1 . . . . A 15 G H8 . 34677 1 219 . 1 . 1 15 15 G C1' C 13 90.204 0.054 . 1 . . . . A 15 G C1' . 34677 1 220 . 1 . 1 15 15 G C2' C 13 77.910 0.020 . 1 . . . . A 15 G C2' . 34677 1 221 . 1 . 1 15 15 G C3' C 13 76.568 0.000 . 1 . . . . A 15 G C3' . 34677 1 222 . 1 . 1 15 15 G C4' C 13 84.631 0.004 . 1 . . . . A 15 G C4' . 34677 1 223 . 1 . 1 15 15 G C5 C 13 117.214 0.002 . 1 . . . . A 15 G C5 . 34677 1 224 . 1 . 1 15 15 G C5' C 13 66.491 0.004 . 1 . . . . A 15 G C5' . 34677 1 225 . 1 . 1 15 15 G C8 C 13 137.854 0.020 . 1 . . . . A 15 G C8 . 34677 1 226 . 1 . 1 15 15 G N2 N 15 82.371 0.001 . 1 . . . . A 15 G N2 . 34677 1 227 . 1 . 1 16 16 A H1' H 1 6.038 0.002 . 1 . . . . A 16 A H1' . 34677 1 228 . 1 . 1 16 16 A H2 H 1 8.152 0.000 . 1 . . . . A 16 A H2 . 34677 1 229 . 1 . 1 16 16 A H2' H 1 4.773 0.000 . 1 . . . . A 16 A H2' . 34677 1 230 . 1 . 1 16 16 A H3' H 1 4.744 0.000 . 1 . . . . A 16 A H3' . 34677 1 231 . 1 . 1 16 16 A H4' H 1 4.463 0.002 . 1 . . . . A 16 A H4' . 34677 1 232 . 1 . 1 16 16 A H5' H 1 4.064 0.002 . . . . . . A 16 A H5' . 34677 1 233 . 1 . 1 16 16 A H5'' H 1 3.973 0.001 . . . . . . A 16 A H5'' . 34677 1 234 . 1 . 1 16 16 A H8 H 1 8.420 0.000 . 1 . . . . A 16 A H8 . 34677 1 235 . 1 . 1 16 16 A C1' C 13 88.847 0.014 . 1 . . . . A 16 A C1' . 34677 1 236 . 1 . 1 16 16 A C2 C 13 155.605 0.015 . 1 . . . . A 16 A C2 . 34677 1 237 . 1 . 1 16 16 A C2' C 13 76.281 0.007 . 1 . . . . A 16 A C2' . 34677 1 238 . 1 . 1 16 16 A C3' C 13 77.743 0.010 . 1 . . . . A 16 A C3' . 34677 1 239 . 1 . 1 16 16 A C4' C 13 85.711 0.007 . 1 . . . . A 16 A C4' . 34677 1 240 . 1 . 1 16 16 A C5 C 13 121.769 0.006 . 1 . . . . A 16 A C5 . 34677 1 241 . 1 . 1 16 16 A C5' C 13 68.202 0.012 . 1 . . . . A 16 A C5' . 34677 1 242 . 1 . 1 16 16 A C8 C 13 142.304 0.023 . 1 . . . . A 16 A C8 . 34677 1 243 . 1 . 1 17 17 G H1' H 1 5.964 0.001 . 1 . . . . A 17 G H1' . 34677 1 244 . 1 . 1 17 17 G H2' H 1 4.936 0.000 . 1 . . . . A 17 G H2' . 34677 1 245 . 1 . 1 17 17 G H3' H 1 4.884 0.001 . 1 . . . . A 17 G H3' . 34677 1 246 . 1 . 1 17 17 G H4' H 1 4.576 0.001 . 1 . . . . A 17 G H4' . 34677 1 247 . 1 . 1 17 17 G H5' H 1 4.317 0.000 . . . . . . A 17 G H5' . 34677 1 248 . 1 . 1 17 17 G H5'' H 1 4.256 0.001 . . . . . . A 17 G H5'' . 34677 1 249 . 1 . 1 17 17 G H8 H 1 8.102 0.001 . 1 . . . . A 17 G H8 . 34677 1 250 . 1 . 1 17 17 G C1' C 13 90.360 0.021 . 1 . . . . A 17 G C1' . 34677 1 251 . 1 . 1 17 17 G C2' C 13 75.176 0.050 . 1 . . . . A 17 G C2' . 34677 1 252 . 1 . 1 17 17 G C3' C 13 76.761 0.004 . 1 . . . . A 17 G C3' . 34677 1 253 . 1 . 1 17 17 G C4' C 13 85.283 0.016 . 1 . . . . A 17 G C4' . 34677 1 254 . 1 . 1 17 17 G C5 C 13 119.227 0.000 . 1 . . . . A 17 G C5 . 34677 1 255 . 1 . 1 17 17 G C8 C 13 140.386 0.000 . 1 . . . . A 17 G C8 . 34677 1 256 . 1 . 1 18 18 C H1' H 1 6.027 0.001 . 1 . . . . A 18 C H1' . 34677 1 257 . 1 . 1 18 18 C H2' H 1 4.438 0.000 . 1 . . . . A 18 C H2' . 34677 1 258 . 1 . 1 18 18 C H3' H 1 4.688 0.000 . 1 . . . . A 18 C H3' . 34677 1 259 . 1 . 1 18 18 C H4' H 1 4.504 0.000 . 1 . . . . A 18 C H4' . 34677 1 260 . 1 . 1 18 18 C H5 H 1 5.979 0.000 . 1 . . . . A 18 C H5 . 34677 1 261 . 1 . 1 18 18 C H5' H 1 4.319 0.000 . . . . . . A 18 C H5' . 34677 1 262 . 1 . 1 18 18 C H5'' H 1 4.230 0.000 . . . . . . A 18 C H5'' . 34677 1 263 . 1 . 1 18 18 C H6 H 1 7.867 0.001 . 1 . . . . A 18 C H6 . 34677 1 264 . 1 . 1 18 18 C C1' C 13 91.464 0.000 . 1 . . . . A 18 C C1' . 34677 1 265 . 1 . 1 18 18 C C2' C 13 75.914 0.000 . 1 . . . . A 18 C C2' . 34677 1 266 . 1 . 1 18 18 C C3' C 13 76.890 0.000 . 1 . . . . A 18 C C3' . 34677 1 267 . 1 . 1 18 18 C C4' C 13 84.886 0.000 . 1 . . . . A 18 C C4' . 34677 1 268 . 1 . 1 18 18 C C5 C 13 99.254 0.000 . 1 . . . . A 18 C C5 . 34677 1 269 . 1 . 1 18 18 C C6 C 13 143.875 0.000 . 1 . . . . A 18 C C6 . 34677 1 270 . 1 . 1 19 19 U H1' H 1 5.888 0.002 . 1 . . . . A 19 U H1' . 34677 1 271 . 1 . 1 19 19 U H2' H 1 4.463 0.002 . 1 . . . . A 19 U H2' . 34677 1 272 . 1 . 1 19 19 U H3' H 1 4.764 0.001 . 1 . . . . A 19 U H3' . 34677 1 273 . 1 . 1 19 19 U H4' H 1 4.450 0.002 . 1 . . . . A 19 U H4' . 34677 1 274 . 1 . 1 19 19 U H5 H 1 5.747 0.001 . 1 . . . . A 19 U H5 . 34677 1 275 . 1 . 1 19 19 U H5' H 1 4.280 0.000 . . . . . . A 19 U H5' . 34677 1 276 . 1 . 1 19 19 U H5'' H 1 4.182 0.000 . . . . . . A 19 U H5'' . 34677 1 277 . 1 . 1 19 19 U H6 H 1 7.809 0.001 . 1 . . . . A 19 U H6 . 34677 1 278 . 1 . 1 19 19 U C1' C 13 91.274 0.004 . 1 . . . . A 19 U C1' . 34677 1 279 . 1 . 1 19 19 U C2' C 13 75.388 0.020 . 1 . . . . A 19 U C2' . 34677 1 280 . 1 . 1 19 19 U C3' C 13 76.584 0.002 . 1 . . . . A 19 U C3' . 34677 1 281 . 1 . 1 19 19 U C4' C 13 85.119 0.004 . 1 . . . . A 19 U C4' . 34677 1 282 . 1 . 1 19 19 U C5 C 13 105.061 0.043 . 1 . . . . A 19 U C5 . 34677 1 283 . 1 . 1 19 19 U C5' C 13 67.655 0.017 . 1 . . . . A 19 U C5' . 34677 1 284 . 1 . 1 19 19 U C6 C 13 143.903 0.022 . 1 . . . . A 19 U C6 . 34677 1 285 . 1 . 1 20 20 G H1 H 1 11.549 0.001 . 1 . . . . A 20 G H1 . 34677 1 286 . 1 . 1 20 20 G H1' H 1 5.836 0.001 . 1 . . . . A 20 G H1' . 34677 1 287 . 1 . 1 20 20 G H2' H 1 4.962 0.002 . 1 . . . . A 20 G H2' . 34677 1 288 . 1 . 1 20 20 G H3' H 1 4.716 0.000 . 1 . . . . A 20 G H3' . 34677 1 289 . 1 . 1 20 20 G H4' H 1 4.607 0.000 . 1 . . . . A 20 G H4' . 34677 1 290 . 1 . 1 20 20 G H5' H 1 4.287 0.000 . . . . . . A 20 G H5' . 34677 1 291 . 1 . 1 20 20 G H5'' H 1 4.271 0.001 . . . . . . A 20 G H5'' . 34677 1 292 . 1 . 1 20 20 G H8 H 1 8.114 0.001 . 1 . . . . A 20 G H8 . 34677 1 293 . 1 . 1 20 20 G C1' C 13 90.686 0.000 . 1 . . . . A 20 G C1' . 34677 1 294 . 1 . 1 20 20 G C2' C 13 75.112 0.067 . 1 . . . . A 20 G C2' . 34677 1 295 . 1 . 1 20 20 G C3' C 13 76.061 0.000 . 1 . . . . A 20 G C3' . 34677 1 296 . 1 . 1 20 20 G C4' C 13 84.544 0.029 . 1 . . . . A 20 G C4' . 34677 1 297 . 1 . 1 20 20 G C5 C 13 118.566 0.001 . 1 . . . . A 20 G C5 . 34677 1 298 . 1 . 1 20 20 G C5' C 13 68.501 0.010 . 1 . . . . A 20 G C5' . 34677 1 299 . 1 . 1 20 20 G C8 C 13 138.471 0.040 . 1 . . . . A 20 G C8 . 34677 1 300 . 1 . 1 20 20 G N2 N 15 80.387 0.004 . 1 . . . . A 20 G N2 . 34677 1 301 . 1 . 1 21 21 G H1 H 1 11.571 0.001 . 1 . . . . A 21 G H1 . 34677 1 302 . 1 . 1 21 21 G H1' H 1 6.041 0.001 . 1 . . . . A 21 G H1' . 34677 1 303 . 1 . 1 21 21 G H2' H 1 4.511 0.001 . 1 . . . . A 21 G H2' . 34677 1 304 . 1 . 1 21 21 G H3' H 1 4.808 0.001 . 1 . . . . A 21 G H3' . 34677 1 305 . 1 . 1 21 21 G H4' H 1 4.636 0.000 . 1 . . . . A 21 G H4' . 34677 1 306 . 1 . 1 21 21 G H5' H 1 4.560 0.000 . . . . . . A 21 G H5' . 34677 1 307 . 1 . 1 21 21 G H5'' H 1 4.459 0.000 . . . . . . A 21 G H5'' . 34677 1 308 . 1 . 1 21 21 G H8 H 1 7.993 0.002 . 1 . . . . A 21 G H8 . 34677 1 309 . 1 . 1 21 21 G H21 H 1 9.726 0.000 . . . . . . A 21 G H21 . 34677 1 310 . 1 . 1 21 21 G C1' C 13 93.257 0.044 . 1 . . . . A 21 G C1' . 34677 1 311 . 1 . 1 21 21 G C2' C 13 75.224 0.027 . 1 . . . . A 21 G C2' . 34677 1 312 . 1 . 1 21 21 G C3' C 13 76.544 0.000 . 1 . . . . A 21 G C3' . 34677 1 313 . 1 . 1 21 21 G C4' C 13 82.886 0.055 . 1 . . . . A 21 G C4' . 34677 1 314 . 1 . 1 21 21 G C5 C 13 118.011 0.013 . 1 . . . . A 21 G C5 . 34677 1 315 . 1 . 1 21 21 G C8 C 13 138.069 0.026 . 1 . . . . A 21 G C8 . 34677 1 316 . 1 . 1 21 21 G N2 N 15 82.016 0.004 . 1 . . . . A 21 G N2 . 34677 1 317 . 1 . 1 22 22 G H1 H 1 11.361 0.001 . 1 . . . . A 22 G H1 . 34677 1 318 . 1 . 1 22 22 G H1' H 1 6.129 0.000 . 1 . . . . A 22 G H1' . 34677 1 319 . 1 . 1 22 22 G H2' H 1 4.227 0.000 . 1 . . . . A 22 G H2' . 34677 1 320 . 1 . 1 22 22 G H3' H 1 4.491 0.002 . 1 . . . . A 22 G H3' . 34677 1 321 . 1 . 1 22 22 G H4' H 1 4.390 0.002 . 1 . . . . A 22 G H4' . 34677 1 322 . 1 . 1 22 22 G H5' H 1 4.667 0.001 . . . . . . A 22 G H5' . 34677 1 323 . 1 . 1 22 22 G H5'' H 1 4.155 0.000 . . . . . . A 22 G H5'' . 34677 1 324 . 1 . 1 22 22 G H8 H 1 7.833 0.000 . 1 . . . . A 22 G H8 . 34677 1 325 . 1 . 1 22 22 G C1' C 13 90.712 0.026 . 1 . . . . A 22 G C1' . 34677 1 326 . 1 . 1 22 22 G C2' C 13 78.271 0.009 . 1 . . . . A 22 G C2' . 34677 1 327 . 1 . 1 22 22 G C3' C 13 71.008 0.020 . 1 . . . . A 22 G C3' . 34677 1 328 . 1 . 1 22 22 G C4' C 13 84.433 0.006 . 1 . . . . A 22 G C4' . 34677 1 329 . 1 . 1 22 22 G C5 C 13 117.430 0.002 . 1 . . . . A 22 G C5 . 34677 1 330 . 1 . 1 22 22 G C5' C 13 66.215 0.005 . 1 . . . . A 22 G C5' . 34677 1 331 . 1 . 1 22 22 G C8 C 13 137.499 0.018 . 1 . . . . A 22 G C8 . 34677 1 332 . 1 . 1 22 22 G N2 N 15 82.272 0.002 . 1 . . . . A 22 G N2 . 34677 1 stop_ save_