################################### # 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 52714 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shift list 298 K' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _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 . _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' . . . 52714 1 2 '2D 1H-1H NOESY' . . . 52714 1 3 '2D 1H-1H TOCSY' . . . 52714 1 4 '2D 1H-15N TROSY' . . . 52714 1 5 '2D 1H-15N CPMG NOESY' . . . 52714 1 6 '2D 1H-15N HSQC' . . . 52714 1 7 '2D 1H-15N HSQC NH2 only' . . . 52714 1 8 '2D 1H-13C HSQC' . . . 52714 1 9 '2D 1H-13C HSQC' . . . 52714 1 10 '2D 1H-13C HSQC' . . . 52714 1 11 '2D 1H-13C H(N)CO' . . . 52714 1 12 '3D NOESY HSQC' . . . 52714 1 13 '4D CC NOESY' . . . 52714 1 14 '3D (H)CCH-TOCSY' . . . 52714 1 15 '3D (H)CCH-TOCSY' . . . 52714 1 16 '3D H(C)P-CCH-TOCSY' . . . 52714 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 52714 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 5.640 0.003 . . . . . . . 1 G H1' . 52714 1 2 . 1 . 1 1 1 G H2' H 1 4.716 0.009 . . . . . . . 1 G H2' . 52714 1 3 . 1 . 1 1 1 G H3' H 1 4.753 0.012 . . . . . . . 1 G H3' . 52714 1 4 . 1 . 1 1 1 G H4' H 1 4.644 0.000 . . . . . . . 1 G H4' . 52714 1 5 . 1 . 1 1 1 G H5' H 1 4.195 0.000 . . . . . . . 1 G H5' . 52714 1 6 . 1 . 1 1 1 G H5'' H 1 4.168 0.011 . . . . . . . 1 G H5'' . 52714 1 7 . 1 . 1 1 1 G H8 H 1 7.943 0.010 . . . . . . . 1 G H8 . 52714 1 8 . 1 . 1 1 1 G C1' C 13 89.205 0.055 . . . . . . . 1 G C1' . 52714 1 9 . 1 . 1 1 1 G C2' C 13 75.171 0.035 . . . . . . . 1 G C2' . 52714 1 10 . 1 . 1 1 1 G C3' C 13 76.961 0.015 . . . . . . . 1 G C3' . 52714 1 11 . 1 . 1 1 1 G C4' C 13 85.004 0.024 . . . . . . . 1 G C4' . 52714 1 12 . 1 . 1 1 1 G C5' C 13 67.933 0.010 . . . . . . . 1 G C5' . 52714 1 13 . 1 . 1 1 1 G C8 C 13 139.493 0.065 . . . . . . . 1 G C8 . 52714 1 14 . 1 . 1 1 1 G N7 N 15 235.522 0.000 . . . . . . . 1 G N7 . 52714 1 15 . 1 . 1 1 1 G N9 N 15 167.846 0.000 . . . . . . . 1 G N9 . 52714 1 16 . 1 . 1 1 1 G P P 31 -0.469 0.000 . . . . . . . 1 G P . 52714 1 17 . 1 . 1 2 2 G H1' H 1 5.672 0.012 . . . . . . . 2 G H1' . 52714 1 18 . 1 . 1 2 2 G H2' H 1 4.797 0.009 . . . . . . . 2 G H2' . 52714 1 19 . 1 . 1 2 2 G H3' H 1 4.489 0.010 . . . . . . . 2 G H3' . 52714 1 20 . 1 . 1 2 2 G H4' H 1 4.550 0.008 . . . . . . . 2 G H4' . 52714 1 21 . 1 . 1 2 2 G H5' H 1 4.321 0.005 . . . . . . . 2 G H5' . 52714 1 22 . 1 . 1 2 2 G H5'' H 1 4.218 0.009 . . . . . . . 2 G H5'' . 52714 1 23 . 1 . 1 2 2 G H8 H 1 7.982 0.007 . . . . . . . 2 G H8 . 52714 1 24 . 1 . 1 2 2 G C1' C 13 89.249 0.035 . . . . . . . 2 G C1' . 52714 1 25 . 1 . 1 2 2 G C2' C 13 74.532 0.041 . . . . . . . 2 G C2' . 52714 1 26 . 1 . 1 2 2 G C3' C 13 75.703 0.049 . . . . . . . 2 G C3' . 52714 1 27 . 1 . 1 2 2 G C4' C 13 84.326 0.023 . . . . . . . 2 G C4' . 52714 1 28 . 1 . 1 2 2 G C5' C 13 67.696 0.012 . . . . . . . 2 G C5' . 52714 1 29 . 1 . 1 2 2 G C8 C 13 138.453 0.010 . . . . . . . 2 G C8 . 52714 1 30 . 1 . 1 2 2 G N7 N 15 235.683 0.000 . . . . . . . 2 G N7 . 52714 1 31 . 1 . 1 2 2 G P P 31 -0.050 0.000 . . . . . . . 2 G P . 52714 1 32 . 1 . 1 3 3 U H1' H 1 5.720 0.012 . . . . . . . 3 U H1' . 52714 1 33 . 1 . 1 3 3 U H2' H 1 4.810 0.012 . . . . . . . 3 U H2' . 52714 1 34 . 1 . 1 3 3 U H3 H 1 14.275 0.004 . . . . . . . 3 U H3 . 52714 1 35 . 1 . 1 3 3 U H3' H 1 4.401 0.018 . . . . . . . 3 U H3' . 52714 1 36 . 1 . 1 3 3 U H4' H 1 4.562 0.001 . . . . . . . 3 U H4' . 52714 1 37 . 1 . 1 3 3 U H5 H 1 5.245 0.010 . . . . . . . 3 U H5 . 52714 1 38 . 1 . 1 3 3 U H5' H 1 4.438 0.009 . . . . . . . 3 U H5' . 52714 1 39 . 1 . 1 3 3 U H5'' H 1 4.349 0.009 . . . . . . . 3 U H5'' . 52714 1 40 . 1 . 1 3 3 U H6 H 1 7.813 0.006 . . . . . . . 3 U H6 . 52714 1 41 . 1 . 1 3 3 U C1' C 13 94.064 0.021 . . . . . . . 3 U C1' . 52714 1 42 . 1 . 1 3 3 U C2 C 13 150.340 0.000 . . . . . . . 3 U C2 . 52714 1 43 . 1 . 1 3 3 U C2' C 13 74.689 0.047 . . . . . . . 3 U C2' . 52714 1 44 . 1 . 1 3 3 U C3' C 13 73.253 0.035 . . . . . . . 3 U C3' . 52714 1 45 . 1 . 1 3 3 U C4' C 13 83.105 0.041 . . . . . . . 3 U C4' . 52714 1 46 . 1 . 1 3 3 U C5 C 13 103.404 0.000 . . . . . . . 3 U C5 . 52714 1 47 . 1 . 1 3 3 U C5' C 13 66.931 0.008 . . . . . . . 3 U C5' . 52714 1 48 . 1 . 1 3 3 U C6 C 13 142.932 0.004 . . . . . . . 3 U C6 . 52714 1 49 . 1 . 1 3 3 U N3 N 15 162.436 0.000 . . . . . . . 3 U N3 . 52714 1 50 . 1 . 1 3 3 U P P 31 -1.148 0.000 . . . . . . . 3 U P . 52714 1 51 . 1 . 1 4 4 U H1' H 1 5.704 0.003 . . . . . . . 4 U H1' . 52714 1 52 . 1 . 1 4 4 U H2' H 1 4.489 0.013 . . . . . . . 4 U H2' . 52714 1 53 . 1 . 1 4 4 U H3 H 1 13.937 0.006 . . . . . . . 4 U H3 . 52714 1 54 . 1 . 1 4 4 U H3' H 1 4.532 0.008 . . . . . . . 4 U H3' . 52714 1 55 . 1 . 1 4 4 U H4' H 1 4.510 0.012 . . . . . . . 4 U H4' . 52714 1 56 . 1 . 1 4 4 U H5 H 1 5.592 0.006 . . . . . . . 4 U H5 . 52714 1 57 . 1 . 1 4 4 U H5' H 1 4.557 0.005 . . . . . . . 4 U H5' . 52714 1 58 . 1 . 1 4 4 U H5'' H 1 4.180 0.004 . . . . . . . 4 U H5'' . 52714 1 59 . 1 . 1 4 4 U H6 H 1 8.035 0.011 . . . . . . . 4 U H6 . 52714 1 60 . 1 . 1 4 4 U C1' C 13 93.771 0.006 . . . . . . . 4 U C1' . 52714 1 61 . 1 . 1 4 4 U C2 C 13 150.259 0.000 . . . . . . . 4 U C2 . 52714 1 62 . 1 . 1 4 4 U C2' C 13 75.519 0.060 . . . . . . . 4 U C2' . 52714 1 63 . 1 . 1 4 4 U C3' C 13 72.539 0.127 . . . . . . . 4 U C3' . 52714 1 64 . 1 . 1 4 4 U C4 C 13 166.469 0.000 . . . . . . . 4 U C4 . 52714 1 65 . 1 . 1 4 4 U C4' C 13 82.148 0.012 . . . . . . . 4 U C4' . 52714 1 66 . 1 . 1 4 4 U C5 C 13 103.411 0.000 . . . . . . . 4 U C5 . 52714 1 67 . 1 . 1 4 4 U C5' C 13 65.047 0.017 . . . . . . . 4 U C5' . 52714 1 68 . 1 . 1 4 4 U C6 C 13 142.655 0.008 . . . . . . . 4 U C6 . 52714 1 69 . 1 . 1 4 4 U N3 N 15 162.804 0.000 . . . . . . . 4 U N3 . 52714 1 70 . 1 . 1 4 4 U P P 31 -1.133 0.000 . . . . . . . 4 U P . 52714 1 71 . 1 . 1 5 5 U H1' H 1 5.573 0.005 . . . . . . . 5 U H1' . 52714 1 72 . 1 . 1 5 5 U H2' H 1 4.490 0.012 . . . . . . . 5 U H2' . 52714 1 73 . 1 . 1 5 5 U H3 H 1 13.061 0.004 . . . . . . . 5 U H3 . 52714 1 74 . 1 . 1 5 5 U H3' H 1 4.440 0.018 . . . . . . . 5 U H3' . 52714 1 75 . 1 . 1 5 5 U H4' H 1 4.466 0.017 . . . . . . . 5 U H4' . 52714 1 76 . 1 . 1 5 5 U H5 H 1 5.583 0.002 . . . . . . . 5 U H5 . 52714 1 77 . 1 . 1 5 5 U H5' H 1 4.534 0.005 . . . . . . . 5 U H5' . 52714 1 78 . 1 . 1 5 5 U H5'' H 1 4.149 0.000 . . . . . . . 5 U H5'' . 52714 1 79 . 1 . 1 5 5 U H6 H 1 7.929 0.009 . . . . . . . 5 U H6 . 52714 1 80 . 1 . 1 5 5 U C1' C 13 93.411 0.010 . . . . . . . 5 U C1' . 52714 1 81 . 1 . 1 5 5 U C2 C 13 149.840 0.000 . . . . . . . 5 U C2 . 52714 1 82 . 1 . 1 5 5 U C2' C 13 75.276 0.006 . . . . . . . 5 U C2' . 52714 1 83 . 1 . 1 5 5 U C3' C 13 72.536 0.023 . . . . . . . 5 U C3' . 52714 1 84 . 1 . 1 5 5 U C4 C 13 166.411 0.000 . . . . . . . 5 U C4 . 52714 1 85 . 1 . 1 5 5 U C4' C 13 82.092 0.011 . . . . . . . 5 U C4' . 52714 1 86 . 1 . 1 5 5 U C5 C 13 103.878 0.000 . . . . . . . 5 U C5 . 52714 1 87 . 1 . 1 5 5 U C5' C 13 65.123 0.025 . . . . . . . 5 U C5' . 52714 1 88 . 1 . 1 5 5 U C6 C 13 141.906 0.011 . . . . . . . 5 U C6 . 52714 1 89 . 1 . 1 5 5 U N3 N 15 162.334 0.034 . . . . . . . 5 U N3 . 52714 1 90 . 1 . 1 5 5 U P P 31 -1.067 0.001 . . . . . . . 5 U P . 52714 1 91 . 1 . 1 6 6 G H1 H 1 12.317 0.004 . . . . . . . 6 G H1 . 52714 1 92 . 1 . 1 6 6 G H1' H 1 5.710 0.012 . . . . . . . 6 G H1' . 52714 1 93 . 1 . 1 6 6 G H2' H 1 4.549 0.013 . . . . . . . 6 G H2' . 52714 1 94 . 1 . 1 6 6 G H3' H 1 4.569 0.005 . . . . . . . 6 G H3' . 52714 1 95 . 1 . 1 6 6 G H4' H 1 4.447 0.013 . . . . . . . 6 G H4' . 52714 1 96 . 1 . 1 6 6 G H5' H 1 4.501 0.008 . . . . . . . 6 G H5' . 52714 1 97 . 1 . 1 6 6 G H5'' H 1 4.148 0.008 . . . . . . . 6 G H5'' . 52714 1 98 . 1 . 1 6 6 G H8 H 1 7.691 0.007 . . . . . . . 6 G H8 . 52714 1 99 . 1 . 1 6 6 G C1' C 13 92.739 0.015 . . . . . . . 6 G C1' . 52714 1 100 . 1 . 1 6 6 G C2 C 13 153.571 0.000 . . . . . . . 6 G C2 . 52714 1 101 . 1 . 1 6 6 G C2' C 13 75.323 0.011 . . . . . . . 6 G C2' . 52714 1 102 . 1 . 1 6 6 G C3' C 13 72.736 0.108 . . . . . . . 6 G C3' . 52714 1 103 . 1 . 1 6 6 G C4' C 13 81.936 0.008 . . . . . . . 6 G C4' . 52714 1 104 . 1 . 1 6 6 G C5' C 13 65.482 0.001 . . . . . . . 6 G C5' . 52714 1 105 . 1 . 1 6 6 G C6 C 13 158.473 0.000 . . . . . . . 6 G C6 . 52714 1 106 . 1 . 1 6 6 G C8 C 13 136.148 0.016 . . . . . . . 6 G C8 . 52714 1 107 . 1 . 1 6 6 G N1 N 15 147.551 0.011 . . . . . . . 6 G N1 . 52714 1 108 . 1 . 1 6 6 G N7 N 15 234.510 0.000 . . . . . . . 6 G N7 . 52714 1 109 . 1 . 1 6 6 G N9 N 15 169.347 0.000 . . . . . . . 6 G N9 . 52714 1 110 . 1 . 1 6 6 G P P 31 -0.865 0.009 . . . . . . . 6 G P . 52714 1 111 . 1 . 1 7 7 C H1' H 1 5.378 0.005 . . . . . . . 7 C H1' . 52714 1 112 . 1 . 1 7 7 C H2' H 1 4.428 0.015 . . . . . . . 7 C H2' . 52714 1 113 . 1 . 1 7 7 C H3' H 1 4.484 0.020 . . . . . . . 7 C H3' . 52714 1 114 . 1 . 1 7 7 C H4' H 1 4.377 0.013 . . . . . . . 7 C H4' . 52714 1 115 . 1 . 1 7 7 C H5 H 1 5.188 0.005 . . . . . . . 7 C H5 . 52714 1 116 . 1 . 1 7 7 C H5' H 1 4.542 0.006 . . . . . . . 7 C H5' . 52714 1 117 . 1 . 1 7 7 C H5'' H 1 4.084 0.006 . . . . . . . 7 C H5'' . 52714 1 118 . 1 . 1 7 7 C H6 H 1 7.599 0.007 . . . . . . . 7 C H6 . 52714 1 119 . 1 . 1 7 7 C H41 H 1 8.295 0.002 . . . . . . . 7 C H41 . 52714 1 120 . 1 . 1 7 7 C H42 H 1 6.768 0.006 . . . . . . . 7 C H42 . 52714 1 121 . 1 . 1 7 7 C C1' C 13 93.701 0.044 . . . . . . . 7 C C1' . 52714 1 122 . 1 . 1 7 7 C C2' C 13 75.357 0.004 . . . . . . . 7 C C2' . 52714 1 123 . 1 . 1 7 7 C C3' C 13 72.114 0.017 . . . . . . . 7 C C3' . 52714 1 124 . 1 . 1 7 7 C C4' C 13 81.708 0.021 . . . . . . . 7 C C4' . 52714 1 125 . 1 . 1 7 7 C C5 C 13 97.378 0.000 . . . . . . . 7 C C5 . 52714 1 126 . 1 . 1 7 7 C C5' C 13 64.480 0.011 . . . . . . . 7 C C5' . 52714 1 127 . 1 . 1 7 7 C C6 C 13 140.546 0.029 . . . . . . . 7 C C6 . 52714 1 128 . 1 . 1 7 7 C N1 N 15 147.559 0.035 . . . . . . . 7 C N1 . 52714 1 129 . 1 . 1 7 7 C N4 N 15 98.048 0.033 . . . . . . . 7 C N4 . 52714 1 130 . 1 . 1 7 7 C P P 31 -1.197 0.000 . . . . . . . 7 C P . 52714 1 131 . 1 . 1 8 8 A H1' H 1 5.868 0.045 . . . . . . . 8 A H1' . 52714 1 132 . 1 . 1 8 8 A H2 H 1 6.935 0.004 . . . . . . . 8 A H2 . 52714 1 133 . 1 . 1 8 8 A H2' H 1 4.696 0.012 . . . . . . . 8 A H2' . 52714 1 134 . 1 . 1 8 8 A H3' H 1 4.678 0.012 . . . . . . . 8 A H3' . 52714 1 135 . 1 . 1 8 8 A H4' H 1 4.428 0.034 . . . . . . . 8 A H4' . 52714 1 136 . 1 . 1 8 8 A H5' H 1 4.540 0.012 . . . . . . . 8 A H5' . 52714 1 137 . 1 . 1 8 8 A H5'' H 1 4.122 0.013 . . . . . . . 8 A H5'' . 52714 1 138 . 1 . 1 8 8 A H8 H 1 7.925 0.009 . . . . . . . 8 A H8 . 52714 1 139 . 1 . 1 8 8 A C1' C 13 92.814 0.015 . . . . . . . 8 A C1' . 52714 1 140 . 1 . 1 8 8 A C2 C 13 152.397 0.000 . . . . . . . 8 A C2 . 52714 1 141 . 1 . 1 8 8 A C2' C 13 75.768 0.041 . . . . . . . 8 A C2' . 52714 1 142 . 1 . 1 8 8 A C3' C 13 72.653 0.128 . . . . . . . 8 A C3' . 52714 1 143 . 1 . 1 8 8 A C4' C 13 81.806 0.010 . . . . . . . 8 A C4' . 52714 1 144 . 1 . 1 8 8 A C5' C 13 65.110 0.018 . . . . . . . 8 A C5' . 52714 1 145 . 1 . 1 8 8 A C8 C 13 139.353 0.127 . . . . . . . 8 A C8 . 52714 1 146 . 1 . 1 8 8 A N1 N 15 213.341 0.000 . . . . . . . 8 A N1 . 52714 1 147 . 1 . 1 8 8 A N3 N 15 220.237 0.000 . . . . . . . 8 A N3 . 52714 1 148 . 1 . 1 8 8 A N7 N 15 230.691 0.000 . . . . . . . 8 A N7 . 52714 1 149 . 1 . 1 8 8 A N9 N 15 170.560 0.000 . . . . . . . 8 A N9 . 52714 1 150 . 1 . 1 8 8 A P P 31 -0.754 0.020 . . . . . . . 8 A P . 52714 1 151 . 1 . 1 9 9 G H1 H 1 12.745 0.003 . . . . . . . 9 G H1 . 52714 1 152 . 1 . 1 9 9 G H1' H 1 5.577 0.005 . . . . . . . 9 G H1' . 52714 1 153 . 1 . 1 9 9 G H2' H 1 4.583 0.014 . . . . . . . 9 G H2' . 52714 1 154 . 1 . 1 9 9 G H3' H 1 4.426 0.016 . . . . . . . 9 G H3' . 52714 1 155 . 1 . 1 9 9 G H4' H 1 4.393 0.013 . . . . . . . 9 G H4' . 52714 1 156 . 1 . 1 9 9 G H5' H 1 4.432 0.011 . . . . . . . 9 G H5' . 52714 1 157 . 1 . 1 9 9 G H5'' H 1 4.044 0.006 . . . . . . . 9 G H5'' . 52714 1 158 . 1 . 1 9 9 G H8 H 1 7.132 0.006 . . . . . . . 9 G H8 . 52714 1 159 . 1 . 1 9 9 G C1' C 13 92.406 0.009 . . . . . . . 9 G C1' . 52714 1 160 . 1 . 1 9 9 G C2 C 13 153.534 0.000 . . . . . . . 9 G C2 . 52714 1 161 . 1 . 1 9 9 G C2' C 13 75.670 0.055 . . . . . . . 9 G C2' . 52714 1 162 . 1 . 1 9 9 G C3' C 13 72.717 0.105 . . . . . . . 9 G C3' . 52714 1 163 . 1 . 1 9 9 G C4' C 13 81.779 0.006 . . . . . . . 9 G C4' . 52714 1 164 . 1 . 1 9 9 G C5' C 13 65.636 0.011 . . . . . . . 9 G C5' . 52714 1 165 . 1 . 1 9 9 G C6 C 13 158.452 0.000 . . . . . . . 9 G C6 . 52714 1 166 . 1 . 1 9 9 G C8 C 13 135.560 0.019 . . . . . . . 9 G C8 . 52714 1 167 . 1 . 1 9 9 G N1 N 15 147.186 0.000 . . . . . . . 9 G N1 . 52714 1 168 . 1 . 1 9 9 G N7 N 15 234.705 0.000 . . . . . . . 9 G N7 . 52714 1 169 . 1 . 1 9 9 G N9 N 15 169.174 0.000 . . . . . . . 9 G N9 . 52714 1 170 . 1 . 1 9 9 G P P 31 -0.798 0.011 . . . . . . . 9 G P . 52714 1 171 . 1 . 1 10 10 G H1 H 1 12.602 0.009 . . . . . . . 10 G H1 . 52714 1 172 . 1 . 1 10 10 G H1' H 1 5.658 0.008 . . . . . . . 10 G H1' . 52714 1 173 . 1 . 1 10 10 G H2' H 1 4.593 0.017 . . . . . . . 10 G H2' . 52714 1 174 . 1 . 1 10 10 G H3' H 1 4.441 0.002 . . . . . . . 10 G H3' . 52714 1 175 . 1 . 1 10 10 G H4' H 1 4.406 0.013 . . . . . . . 10 G H4' . 52714 1 176 . 1 . 1 10 10 G H5' H 1 4.832 0.579 . . . . . . . 10 G H5' . 52714 1 177 . 1 . 1 10 10 G H5'' H 1 4.025 0.007 . . . . . . . 10 G H5'' . 52714 1 178 . 1 . 1 10 10 G H8 H 1 7.001 0.009 . . . . . . . 10 G H8 . 52714 1 179 . 1 . 1 10 10 G C1' C 13 92.821 0.019 . . . . . . . 10 G C1' . 52714 1 180 . 1 . 1 10 10 G C2 C 13 153.678 0.000 . . . . . . . 10 G C2 . 52714 1 181 . 1 . 1 10 10 G C2' C 13 75.663 0.060 . . . . . . . 10 G C2' . 52714 1 182 . 1 . 1 10 10 G C3' C 13 73.372 0.081 . . . . . . . 10 G C3' . 52714 1 183 . 1 . 1 10 10 G C4' C 13 82.277 0.020 . . . . . . . 10 G C4' . 52714 1 184 . 1 . 1 10 10 G C5' C 13 65.753 0.014 . . . . . . . 10 G C5' . 52714 1 185 . 1 . 1 10 10 G C6 C 13 158.262 0.000 . . . . . . . 10 G C6 . 52714 1 186 . 1 . 1 10 10 G C8 C 13 135.728 0.007 . . . . . . . 10 G C8 . 52714 1 187 . 1 . 1 10 10 G N1 N 15 147.717 0.005 . . . . . . . 10 G N1 . 52714 1 188 . 1 . 1 10 10 G N7 N 15 235.582 0.000 . . . . . . . 10 G N7 . 52714 1 189 . 1 . 1 10 10 G N9 N 15 168.870 0.000 . . . . . . . 10 G N9 . 52714 1 190 . 1 . 1 10 10 G P P 31 -0.716 0.009 . . . . . . . 10 G P . 52714 1 191 . 1 . 1 11 11 A H1' H 1 5.792 0.011 . . . . . . . 11 A H1' . 52714 1 192 . 1 . 1 11 11 A H2 H 1 7.959 0.003 . . . . . . . 11 A H2 . 52714 1 193 . 1 . 1 11 11 A H2' H 1 4.468 0.007 . . . . . . . 11 A H2' . 52714 1 194 . 1 . 1 11 11 A H3' H 1 4.421 0.011 . . . . . . . 11 A H3' . 52714 1 195 . 1 . 1 11 11 A H4' H 1 4.440 0.000 . . . . . . . 11 A H4' . 52714 1 196 . 1 . 1 11 11 A H5' H 1 4.359 0.005 . . . . . . . 11 A H5' . 52714 1 197 . 1 . 1 11 11 A H5'' H 1 4.070 0.012 . . . . . . . 11 A H5'' . 52714 1 198 . 1 . 1 11 11 A H8 H 1 7.785 0.014 . . . . . . . 11 A H8 . 52714 1 199 . 1 . 1 11 11 A C1' C 13 92.725 0.015 . . . . . . . 11 A C1' . 52714 1 200 . 1 . 1 11 11 A C2 C 13 154.421 0.002 . . . . . . . 11 A C2 . 52714 1 201 . 1 . 1 11 11 A C2' C 13 75.472 0.023 . . . . . . . 11 A C2' . 52714 1 202 . 1 . 1 11 11 A C3' C 13 74.087 0.080 . . . . . . . 11 A C3' . 52714 1 203 . 1 . 1 11 11 A C4' C 13 83.300 0.012 . . . . . . . 11 A C4' . 52714 1 204 . 1 . 1 11 11 A C5' C 13 65.976 0.011 . . . . . . . 11 A C5' . 52714 1 205 . 1 . 1 11 11 A C8 C 13 139.801 0.013 . . . . . . . 11 A C8 . 52714 1 206 . 1 . 1 11 11 A N1 N 15 217.369 0.000 . . . . . . . 11 A N1 . 52714 1 207 . 1 . 1 11 11 A N7 N 15 232.394 0.000 . . . . . . . 11 A N7 . 52714 1 208 . 1 . 1 11 11 A N9 N 15 169.861 0.000 . . . . . . . 11 A N9 . 52714 1 209 . 1 . 1 11 11 A P P 31 -0.669 0.002 . . . . . . . 11 A P . 52714 1 210 . 1 . 1 12 12 C H1' H 1 5.673 0.006 . . . . . . . 12 C H1' . 52714 1 211 . 1 . 1 12 12 C H2' H 1 4.056 0.003 . . . . . . . 12 C H2' . 52714 1 212 . 1 . 1 12 12 C H3' H 1 4.390 0.008 . . . . . . . 12 C H3' . 52714 1 213 . 1 . 1 12 12 C H4' H 1 4.046 0.012 . . . . . . . 12 C H4' . 52714 1 214 . 1 . 1 12 12 C H5 H 1 5.532 0.006 . . . . . . . 12 C H5 . 52714 1 215 . 1 . 1 12 12 C H5' H 1 4.089 0.002 . . . . . . . 12 C H5' . 52714 1 216 . 1 . 1 12 12 C H5'' H 1 3.861 0.009 . . . . . . . 12 C H5'' . 52714 1 217 . 1 . 1 12 12 C H6 H 1 7.476 0.012 . . . . . . . 12 C H6 . 52714 1 218 . 1 . 1 12 12 C C1' C 13 90.411 0.013 . . . . . . . 12 C C1' . 52714 1 219 . 1 . 1 12 12 C C2' C 13 76.369 0.022 . . . . . . . 12 C C2' . 52714 1 220 . 1 . 1 12 12 C C3' C 13 77.663 0.043 . . . . . . . 12 C C3' . 52714 1 221 . 1 . 1 12 12 C C4' C 13 84.257 0.012 . . . . . . . 12 C C4' . 52714 1 222 . 1 . 1 12 12 C C5 C 13 98.578 0.000 . . . . . . . 12 C C5 . 52714 1 223 . 1 . 1 12 12 C C5' C 13 67.078 0.006 . . . . . . . 12 C C5' . 52714 1 224 . 1 . 1 12 12 C C6 C 13 142.612 0.007 . . . . . . . 12 C C6 . 52714 1 225 . 1 . 1 12 12 C P P 31 -1.025 0.000 . . . . . . . 12 C P . 52714 1 226 . 1 . 1 13 13 G H1' H 1 5.597 0.004 . . . . . . . 13 G H1' . 52714 1 227 . 1 . 1 13 13 G H2' H 1 4.521 0.006 . . . . . . . 13 G H2' . 52714 1 228 . 1 . 1 13 13 G H3' H 1 4.653 0.009 . . . . . . . 13 G H3' . 52714 1 229 . 1 . 1 13 13 G H4' H 1 4.352 0.009 . . . . . . . 13 G H4' . 52714 1 230 . 1 . 1 13 13 G H5' H 1 3.944 0.013 . . . . . . . 13 G H5' . 52714 1 231 . 1 . 1 13 13 G H5'' H 1 3.944 0.013 . . . . . . . 13 G H5'' . 52714 1 232 . 1 . 1 13 13 G H8 H 1 7.774 0.002 . . . . . . . 13 G H8 . 52714 1 233 . 1 . 1 13 13 G C1' C 13 90.170 0.026 . . . . . . . 13 G C1' . 52714 1 234 . 1 . 1 13 13 G C2' C 13 76.003 0.702 . . . . . . . 13 G C2' . 52714 1 235 . 1 . 1 13 13 G C3' C 13 77.052 0.021 . . . . . . . 13 G C3' . 52714 1 236 . 1 . 1 13 13 G C4' C 13 84.882 0.008 . . . . . . . 13 G C4' . 52714 1 237 . 1 . 1 13 13 G C5' C 13 68.046 0.009 . . . . . . . 13 G C5' . 52714 1 238 . 1 . 1 13 13 G C8 C 13 139.396 0.072 . . . . . . . 13 G C8 . 52714 1 239 . 1 . 1 13 13 G N7 N 15 235.262 0.000 . . . . . . . 13 G N7 . 52714 1 240 . 1 . 1 13 13 G N9 N 15 168.122 0.000 . . . . . . . 13 G N9 . 52714 1 241 . 1 . 1 13 13 G P P 31 -0.649 0.002 . . . . . . . 13 G P . 52714 1 242 . 1 . 1 14 14 A H1' H 1 6.140 0.006 . . . . . . . 14 A H1' . 52714 1 243 . 1 . 1 14 14 A H2 H 1 8.207 0.008 . . . . . . . 14 A H2 . 52714 1 244 . 1 . 1 14 14 A H2' H 1 4.831 0.004 . . . . . . . 14 A H2' . 52714 1 245 . 1 . 1 14 14 A H3' H 1 4.901 0.012 . . . . . . . 14 A H3' . 52714 1 246 . 1 . 1 14 14 A H4' H 1 4.479 0.003 . . . . . . . 14 A H4' . 52714 1 247 . 1 . 1 14 14 A H5' H 1 4.338 0.013 . . . . . . . 14 A H5' . 52714 1 248 . 1 . 1 14 14 A H5'' H 1 4.259 0.014 . . . . . . . 14 A H5'' . 52714 1 249 . 1 . 1 14 14 A H8 H 1 8.439 0.009 . . . . . . . 14 A H8 . 52714 1 250 . 1 . 1 14 14 A C1' C 13 89.872 0.027 . . . . . . . 14 A C1' . 52714 1 251 . 1 . 1 14 14 A C2 C 13 155.470 0.002 . . . . . . . 14 A C2 . 52714 1 252 . 1 . 1 14 14 A C2' C 13 76.487 0.047 . . . . . . . 14 A C2' . 52714 1 253 . 1 . 1 14 14 A C3' C 13 76.944 0.011 . . . . . . . 14 A C3' . 52714 1 254 . 1 . 1 14 14 A C4' C 13 84.968 0.018 . . . . . . . 14 A C4' . 52714 1 255 . 1 . 1 14 14 A C5' C 13 67.834 0.013 . . . . . . . 14 A C5' . 52714 1 256 . 1 . 1 14 14 A C8 C 13 142.135 0.063 . . . . . . . 14 A C8 . 52714 1 257 . 1 . 1 14 14 A N1 N 15 217.054 0.000 . . . . . . . 14 A N1 . 52714 1 258 . 1 . 1 14 14 A N3 N 15 225.641 0.000 . . . . . . . 14 A N3 . 52714 1 259 . 1 . 1 14 14 A N7 N 15 233.370 0.000 . . . . . . . 14 A N7 . 52714 1 260 . 1 . 1 14 14 A N9 N 15 168.745 0.000 . . . . . . . 14 A N9 . 52714 1 261 . 1 . 1 14 14 A P P 31 -0.941 0.003 . . . . . . . 14 A P . 52714 1 262 . 1 . 1 15 15 C H1' H 1 5.318 0.009 . . . . . . . 15 C H1' . 52714 1 263 . 1 . 1 15 15 C H2' H 1 4.621 0.014 . . . . . . . 15 C H2' . 52714 1 264 . 1 . 1 15 15 C H3' H 1 4.295 0.011 . . . . . . . 15 C H3' . 52714 1 265 . 1 . 1 15 15 C H4' H 1 4.516 0.014 . . . . . . . 15 C H4' . 52714 1 266 . 1 . 1 15 15 C H5 H 1 5.994 0.004 . . . . . . . 15 C H5 . 52714 1 267 . 1 . 1 15 15 C H5' H 1 4.369 0.002 . . . . . . . 15 C H5' . 52714 1 268 . 1 . 1 15 15 C H5'' H 1 4.306 0.004 . . . . . . . 15 C H5'' . 52714 1 269 . 1 . 1 15 15 C H6 H 1 7.872 0.013 . . . . . . . 15 C H6 . 52714 1 270 . 1 . 1 15 15 C H41 H 1 8.410 0.012 . . . . . . . 15 C H41 . 52714 1 271 . 1 . 1 15 15 C H42 H 1 7.014 0.006 . . . . . . . 15 C H42 . 52714 1 272 . 1 . 1 15 15 C C1' C 13 94.474 0.023 . . . . . . . 15 C C1' . 52714 1 273 . 1 . 1 15 15 C C2' C 13 75.067 0.038 . . . . . . . 15 C C2' . 52714 1 274 . 1 . 1 15 15 C C3' C 13 74.492 0.011 . . . . . . . 15 C C3' . 52714 1 275 . 1 . 1 15 15 C C4' C 13 82.974 0.029 . . . . . . . 15 C C4' . 52714 1 276 . 1 . 1 15 15 C C5 C 13 98.821 0.000 . . . . . . . 15 C C5 . 52714 1 277 . 1 . 1 15 15 C C5' C 13 68.570 0.006 . . . . . . . 15 C C5' . 52714 1 278 . 1 . 1 15 15 C C6 C 13 142.330 0.013 . . . . . . . 15 C C6 . 52714 1 279 . 1 . 1 15 15 C N1 N 15 147.635 0.029 . . . . . . . 15 C N1 . 52714 1 280 . 1 . 1 15 15 C N4 N 15 96.433 0.066 . . . . . . . 15 C N4 . 52714 1 281 . 1 . 1 15 15 C P P 31 -0.230 0.000 . . . . . . . 15 C P . 52714 1 282 . 1 . 1 16 16 C H1' H 1 5.478 0.023 . . . . . . . 16 C H1' . 52714 1 283 . 1 . 1 16 16 C H2' H 1 4.468 0.014 . . . . . . . 16 C H2' . 52714 1 284 . 1 . 1 16 16 C H3' H 1 4.437 0.017 . . . . . . . 16 C H3' . 52714 1 285 . 1 . 1 16 16 C H4' H 1 4.453 0.016 . . . . . . . 16 C H4' . 52714 1 286 . 1 . 1 16 16 C H5 H 1 5.603 0.002 . . . . . . . 16 C H5 . 52714 1 287 . 1 . 1 16 16 C H5' H 1 4.520 0.011 . . . . . . . 16 C H5' . 52714 1 288 . 1 . 1 16 16 C H5'' H 1 4.119 0.000 . . . . . . . 16 C H5'' . 52714 1 289 . 1 . 1 16 16 C H6 H 1 7.787 0.032 . . . . . . . 16 C H6 . 52714 1 290 . 1 . 1 16 16 C H41 H 1 8.440 0.005 . . . . . . . 16 C H41 . 52714 1 291 . 1 . 1 16 16 C H42 H 1 6.862 0.006 . . . . . . . 16 C H42 . 52714 1 292 . 1 . 1 16 16 C C1' C 13 94.662 0.881 . . . . . . . 16 C C1' . 52714 1 293 . 1 . 1 16 16 C C2' C 13 75.389 0.024 . . . . . . . 16 C C2' . 52714 1 294 . 1 . 1 16 16 C C3' C 13 72.461 0.103 . . . . . . . 16 C C3' . 52714 1 295 . 1 . 1 16 16 C C4' C 13 82.008 0.019 . . . . . . . 16 C C4' . 52714 1 296 . 1 . 1 16 16 C C5 C 13 97.993 0.000 . . . . . . . 16 C C5 . 52714 1 297 . 1 . 1 16 16 C C5' C 13 65.212 0.001 . . . . . . . 16 C C5' . 52714 1 298 . 1 . 1 16 16 C C6 C 13 141.655 0.009 . . . . . . . 16 C C6 . 52714 1 299 . 1 . 1 16 16 C N1 N 15 147.194 0.048 . . . . . . . 16 C N1 . 52714 1 300 . 1 . 1 16 16 C N4 N 15 97.298 0.036 . . . . . . . 16 C N4 . 52714 1 301 . 1 . 1 16 16 C P P 31 -1.126 0.010 . . . . . . . 16 C P . 52714 1 302 . 1 . 1 17 17 U H1' H 1 5.480 0.027 . . . . . . . 17 U H1' . 52714 1 303 . 1 . 1 17 17 U H2' H 1 4.609 0.012 . . . . . . . 17 U H2' . 52714 1 304 . 1 . 1 17 17 U H3 H 1 13.427 0.003 . . . . . . . 17 U H3 . 52714 1 305 . 1 . 1 17 17 U H3' H 1 4.614 0.010 . . . . . . . 17 U H3' . 52714 1 306 . 1 . 1 17 17 U H4' H 1 4.470 0.015 . . . . . . . 17 U H4' . 52714 1 307 . 1 . 1 17 17 U H5 H 1 5.426 0.042 . . . . . . . 17 U H5 . 52714 1 308 . 1 . 1 17 17 U H5' H 1 4.573 0.011 . . . . . . . 17 U H5' . 52714 1 309 . 1 . 1 17 17 U H5'' H 1 4.124 0.013 . . . . . . . 17 U H5'' . 52714 1 310 . 1 . 1 17 17 U H6 H 1 7.856 0.022 . . . . . . . 17 U H6 . 52714 1 311 . 1 . 1 17 17 U C1' C 13 93.648 0.027 . . . . . . . 17 U C1' . 52714 1 312 . 1 . 1 17 17 U C2 C 13 150.023 0.000 . . . . . . . 17 U C2 . 52714 1 313 . 1 . 1 17 17 U C2' C 13 75.043 0.094 . . . . . . . 17 U C2' . 52714 1 314 . 1 . 1 17 17 U C3' C 13 72.296 0.097 . . . . . . . 17 U C3' . 52714 1 315 . 1 . 1 17 17 U C4 C 13 166.767 0.000 . . . . . . . 17 U C4 . 52714 1 316 . 1 . 1 17 17 U C4' C 13 82.001 0.014 . . . . . . . 17 U C4' . 52714 1 317 . 1 . 1 17 17 U C5 C 13 103.623 0.000 . . . . . . . 17 U C5 . 52714 1 318 . 1 . 1 17 17 U C5' C 13 64.625 0.004 . . . . . . . 17 U C5' . 52714 1 319 . 1 . 1 17 17 U C6 C 13 141.733 0.012 . . . . . . . 17 U C6 . 52714 1 320 . 1 . 1 17 17 U N3 N 15 162.084 0.011 . . . . . . . 17 U N3 . 52714 1 321 . 1 . 1 17 17 U P P 31 -1.123 0.018 . . . . . . . 17 U P . 52714 1 322 . 1 . 1 18 18 G H1 H 1 12.393 0.003 . . . . . . . 18 G H1 . 52714 1 323 . 1 . 1 18 18 G H1' H 1 5.723 0.019 . . . . . . . 18 G H1' . 52714 1 324 . 1 . 1 18 18 G H2' H 1 4.534 0.013 . . . . . . . 18 G H2' . 52714 1 325 . 1 . 1 18 18 G H3' H 1 4.585 0.013 . . . . . . . 18 G H3' . 52714 1 326 . 1 . 1 18 18 G H4' H 1 4.458 0.014 . . . . . . . 18 G H4' . 52714 1 327 . 1 . 1 18 18 G H5' H 1 4.521 0.014 . . . . . . . 18 G H5' . 52714 1 328 . 1 . 1 18 18 G H5'' H 1 4.124 0.011 . . . . . . . 18 G H5'' . 52714 1 329 . 1 . 1 18 18 G H8 H 1 7.711 0.009 . . . . . . . 18 G H8 . 52714 1 330 . 1 . 1 18 18 G C1' C 13 92.707 0.014 . . . . . . . 18 G C1' . 52714 1 331 . 1 . 1 18 18 G C2 C 13 153.569 0.000 . . . . . . . 18 G C2 . 52714 1 332 . 1 . 1 18 18 G C2' C 13 75.349 0.003 . . . . . . . 18 G C2' . 52714 1 333 . 1 . 1 18 18 G C3' C 13 72.707 0.127 . . . . . . . 18 G C3' . 52714 1 334 . 1 . 1 18 18 G C4' C 13 81.907 0.004 . . . . . . . 18 G C4' . 52714 1 335 . 1 . 1 18 18 G C5' C 13 65.382 0.010 . . . . . . . 18 G C5' . 52714 1 336 . 1 . 1 18 18 G C6 C 13 158.536 0.000 . . . . . . . 18 G C6 . 52714 1 337 . 1 . 1 18 18 G C8 C 13 136.148 0.016 . . . . . . . 18 G C8 . 52714 1 338 . 1 . 1 18 18 G N1 N 15 147.602 0.011 . . . . . . . 18 G N1 . 52714 1 339 . 1 . 1 18 18 G N7 N 15 234.375 0.000 . . . . . . . 18 G N7 . 52714 1 340 . 1 . 1 18 18 G N9 N 15 169.308 0.000 . . . . . . . 18 G N9 . 52714 1 341 . 1 . 1 18 18 G P P 31 -0.872 0.005 . . . . . . . 18 G P . 52714 1 342 . 1 . 1 19 19 C H1' H 1 5.372 0.008 . . . . . . . 19 C H1' . 52714 1 343 . 1 . 1 19 19 C H2' H 1 4.428 0.015 . . . . . . . 19 C H2' . 52714 1 344 . 1 . 1 19 19 C H3' H 1 4.484 0.020 . . . . . . . 19 C H3' . 52714 1 345 . 1 . 1 19 19 C H4' H 1 4.377 0.013 . . . . . . . 19 C H4' . 52714 1 346 . 1 . 1 19 19 C H5 H 1 5.202 0.008 . . . . . . . 19 C H5 . 52714 1 347 . 1 . 1 19 19 C H5' H 1 4.542 0.006 . . . . . . . 19 C H5' . 52714 1 348 . 1 . 1 19 19 C H5'' H 1 4.084 0.006 . . . . . . . 19 C H5'' . 52714 1 349 . 1 . 1 19 19 C H6 H 1 7.596 0.009 . . . . . . . 19 C H6 . 52714 1 350 . 1 . 1 19 19 C H41 H 1 8.242 0.004 . . . . . . . 19 C H41 . 52714 1 351 . 1 . 1 19 19 C H42 H 1 6.784 0.006 . . . . . . . 19 C H42 . 52714 1 352 . 1 . 1 19 19 C C1' C 13 93.668 0.013 . . . . . . . 19 C C1' . 52714 1 353 . 1 . 1 19 19 C C2' C 13 75.357 0.004 . . . . . . . 19 C C2' . 52714 1 354 . 1 . 1 19 19 C C3' C 13 72.114 0.017 . . . . . . . 19 C C3' . 52714 1 355 . 1 . 1 19 19 C C4' C 13 81.708 0.021 . . . . . . . 19 C C4' . 52714 1 356 . 1 . 1 19 19 C C5 C 13 97.425 0.000 . . . . . . . 19 C C5 . 52714 1 357 . 1 . 1 19 19 C C5' C 13 64.480 0.011 . . . . . . . 19 C C5' . 52714 1 358 . 1 . 1 19 19 C C6 C 13 140.558 0.042 . . . . . . . 19 C C6 . 52714 1 359 . 1 . 1 19 19 C N1 N 15 147.515 0.034 . . . . . . . 19 C N1 . 52714 1 360 . 1 . 1 19 19 C N4 N 15 98.066 0.031 . . . . . . . 19 C N4 . 52714 1 361 . 1 . 1 19 19 C P P 31 -1.214 0.009 . . . . . . . 19 C P . 52714 1 362 . 1 . 1 20 20 A H1' H 1 5.802 0.079 . . . . . . . 20 A H1' . 52714 1 363 . 1 . 1 20 20 A H2 H 1 6.594 0.004 . . . . . . . 20 A H2 . 52714 1 364 . 1 . 1 20 20 A H2' H 1 4.454 0.013 . . . . . . . 20 A H2' . 52714 1 365 . 1 . 1 20 20 A H3' H 1 4.670 0.006 . . . . . . . 20 A H3' . 52714 1 366 . 1 . 1 20 20 A H4' H 1 4.466 0.012 . . . . . . . 20 A H4' . 52714 1 367 . 1 . 1 20 20 A H5' H 1 4.513 0.009 . . . . . . . 20 A H5' . 52714 1 368 . 1 . 1 20 20 A H5'' H 1 4.131 0.013 . . . . . . . 20 A H5'' . 52714 1 369 . 1 . 1 20 20 A H8 H 1 7.882 0.004 . . . . . . . 20 A H8 . 52714 1 370 . 1 . 1 20 20 A C1' C 13 93.143 0.203 . . . . . . . 20 A C1' . 52714 1 371 . 1 . 1 20 20 A C2 C 13 151.934 0.002 . . . . . . . 20 A C2 . 52714 1 372 . 1 . 1 20 20 A C2' C 13 75.524 0.047 . . . . . . . 20 A C2' . 52714 1 373 . 1 . 1 20 20 A C3' C 13 72.967 0.119 . . . . . . . 20 A C3' . 52714 1 374 . 1 . 1 20 20 A C4' C 13 81.979 0.007 . . . . . . . 20 A C4' . 52714 1 375 . 1 . 1 20 20 A C5' C 13 65.448 0.002 . . . . . . . 20 A C5' . 52714 1 376 . 1 . 1 20 20 A C8 C 13 139.415 0.014 . . . . . . . 20 A C8 . 52714 1 377 . 1 . 1 20 20 A N1 N 15 213.273 0.000 . . . . . . . 20 A N1 . 52714 1 378 . 1 . 1 20 20 A N3 N 15 220.117 0.000 . . . . . . . 20 A N3 . 52714 1 379 . 1 . 1 20 20 A N7 N 15 230.758 0.000 . . . . . . . 20 A N7 . 52714 1 380 . 1 . 1 20 20 A N9 N 15 170.201 0.000 . . . . . . . 20 A N9 . 52714 1 381 . 1 . 1 20 20 A P P 31 -0.693 0.025 . . . . . . . 20 A P . 52714 1 382 . 1 . 1 21 21 A H1' H 1 5.723 0.017 . . . . . . . 21 A H1' . 52714 1 383 . 1 . 1 21 21 A H2 H 1 7.086 0.005 . . . . . . . 21 A H2 . 52714 1 384 . 1 . 1 21 21 A H2' H 1 4.430 0.004 . . . . . . . 21 A H2' . 52714 1 385 . 1 . 1 21 21 A H3' H 1 4.585 0.012 . . . . . . . 21 A H3' . 52714 1 386 . 1 . 1 21 21 A H4' H 1 4.551 0.006 . . . . . . . 21 A H4' . 52714 1 387 . 1 . 1 21 21 A H5' H 1 4.542 0.000 . . . . . . . 21 A H5' . 52714 1 388 . 1 . 1 21 21 A H5'' H 1 4.120 0.015 . . . . . . . 21 A H5'' . 52714 1 389 . 1 . 1 21 21 A H8 H 1 7.671 0.017 . . . . . . . 21 A H8 . 52714 1 390 . 1 . 1 21 21 A C1' C 13 92.953 0.027 . . . . . . . 21 A C1' . 52714 1 391 . 1 . 1 21 21 A C2 C 13 152.665 0.003 . . . . . . . 21 A C2 . 52714 1 392 . 1 . 1 21 21 A C2' C 13 75.502 0.026 . . . . . . . 21 A C2' . 52714 1 393 . 1 . 1 21 21 A C3' C 13 72.468 0.029 . . . . . . . 21 A C3' . 52714 1 394 . 1 . 1 21 21 A C4' C 13 82.030 0.022 . . . . . . . 21 A C4' . 52714 1 395 . 1 . 1 21 21 A C5' C 13 65.250 0.010 . . . . . . . 21 A C5' . 52714 1 396 . 1 . 1 21 21 A C8 C 13 139.174 0.025 . . . . . . . 21 A C8 . 52714 1 397 . 1 . 1 21 21 A N1 N 15 211.795 0.000 . . . . . . . 21 A N1 . 52714 1 398 . 1 . 1 21 21 A N3 N 15 220.414 0.000 . . . . . . . 21 A N3 . 52714 1 399 . 1 . 1 21 21 A N7 N 15 230.265 0.000 . . . . . . . 21 A N7 . 52714 1 400 . 1 . 1 21 21 A N9 N 15 170.271 0.000 . . . . . . . 21 A N9 . 52714 1 401 . 1 . 1 21 21 A P P 31 -0.929 0.003 . . . . . . . 21 A P . 52714 1 402 . 1 . 1 22 22 A H1' H 1 5.909 0.003 . . . . . . . 22 A H1' . 52714 1 403 . 1 . 1 22 22 A H2 H 1 7.821 0.021 . . . . . . . 22 A H2 . 52714 1 404 . 1 . 1 22 22 A H2' H 1 4.202 0.006 . . . . . . . 22 A H2' . 52714 1 405 . 1 . 1 22 22 A H3' H 1 4.476 0.014 . . . . . . . 22 A H3' . 52714 1 406 . 1 . 1 22 22 A H4' H 1 4.428 0.009 . . . . . . . 22 A H4' . 52714 1 407 . 1 . 1 22 22 A H5' H 1 4.591 0.020 . . . . . . . 22 A H5' . 52714 1 408 . 1 . 1 22 22 A H5'' H 1 4.098 0.028 . . . . . . . 22 A H5'' . 52714 1 409 . 1 . 1 22 22 A H8 H 1 7.777 0.028 . . . . . . . 22 A H8 . 52714 1 410 . 1 . 1 22 22 A C1' C 13 93.062 0.009 . . . . . . . 22 A C1' . 52714 1 411 . 1 . 1 22 22 A C2 C 13 154.297 0.002 . . . . . . . 22 A C2 . 52714 1 412 . 1 . 1 22 22 A C2' C 13 75.852 0.020 . . . . . . . 22 A C2' . 52714 1 413 . 1 . 1 22 22 A C3' C 13 72.138 0.082 . . . . . . . 22 A C3' . 52714 1 414 . 1 . 1 22 22 A C4' C 13 82.236 0.011 . . . . . . . 22 A C4' . 52714 1 415 . 1 . 1 22 22 A C5' C 13 64.547 0.017 . . . . . . . 22 A C5' . 52714 1 416 . 1 . 1 22 22 A C8 C 13 139.096 0.029 . . . . . . . 22 A C8 . 52714 1 417 . 1 . 1 22 22 A N1 N 15 211.688 0.000 . . . . . . . 22 A N1 . 52714 1 418 . 1 . 1 22 22 A N3 N 15 221.632 0.000 . . . . . . . 22 A N3 . 52714 1 419 . 1 . 1 22 22 A N7 N 15 230.841 0.000 . . . . . . . 22 A N7 . 52714 1 420 . 1 . 1 22 22 A N9 N 15 171.166 0.000 . . . . . . . 22 A N9 . 52714 1 421 . 1 . 1 22 22 A P P 31 -1.216 0.004 . . . . . . . 22 A P . 52714 1 422 . 1 . 1 23 23 C H1' H 1 6.035 0.004 . . . . . . . 23 C H1' . 52714 1 423 . 1 . 1 23 23 C H2' H 1 4.600 0.002 . . . . . . . 23 C H2' . 52714 1 424 . 1 . 1 23 23 C H3' H 1 4.916 0.007 . . . . . . . 23 C H3' . 52714 1 425 . 1 . 1 23 23 C H4' H 1 4.380 0.006 . . . . . . . 23 C H4' . 52714 1 426 . 1 . 1 23 23 C H5 H 1 5.310 0.012 . . . . . . . 23 C H5 . 52714 1 427 . 1 . 1 23 23 C H5' H 1 4.457 0.018 . . . . . . . 23 C H5' . 52714 1 428 . 1 . 1 23 23 C H5'' H 1 4.063 0.003 . . . . . . . 23 C H5'' . 52714 1 429 . 1 . 1 23 23 C H6 H 1 7.143 0.003 . . . . . . . 23 C H6 . 52714 1 430 . 1 . 1 23 23 C H41 H 1 8.209 0.007 . . . . . . . 23 C H41 . 52714 1 431 . 1 . 1 23 23 C H42 H 1 6.942 0.001 . . . . . . . 23 C H42 . 52714 1 432 . 1 . 1 23 23 C C1' C 13 91.502 0.051 . . . . . . . 23 C C1' . 52714 1 433 . 1 . 1 23 23 C C2' C 13 84.698 0.059 . . . . . . . 23 C C2' . 52714 1 434 . 1 . 1 23 23 C C3' C 13 78.141 0.032 . . . . . . . 23 C C3' . 52714 1 435 . 1 . 1 23 23 C C4' C 13 85.447 0.125 . . . . . . . 23 C C4' . 52714 1 436 . 1 . 1 23 23 C C5 C 13 99.318 0.000 . . . . . . . 23 C C5 . 52714 1 437 . 1 . 1 23 23 C C5' C 13 65.860 0.003 . . . . . . . 23 C C5' . 52714 1 438 . 1 . 1 23 23 C C6 C 13 141.257 0.010 . . . . . . . 23 C C6 . 52714 1 439 . 1 . 1 23 23 C N4 N 15 97.761 0.004 . . . . . . . 23 C N4 . 52714 1 440 . 1 . 1 23 23 C P P 31 -1.126 0.004 . . . . . . . 23 C P . 52714 1 stop_ save_