################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25661 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 2 '2D 1H-1H NOESY' . . . 25661 1 6 '2D 1H-15N HSQC' . . . 25661 1 7 '2D 1H-15N HSQC NH2 only' . . . 25661 1 8 '2D 1H-13C HSQC aromatic' . . . 25661 1 9 '2D 1H-13C HSQC aliphatic' . . . 25661 1 10 '2D 1H-15N HSQC' . . . 25661 1 11 '2D 1H-15N HSQC NH2 only' . . . 25661 1 12 '2D 1H-13C HSQC aromatic' . . . 25661 1 13 '2D 1H-13C HSQC aliphatic' . . . 25661 1 16 '2D 1H-13C HSQC aliphatic' . . . 25661 1 17 '3D HCCH-TOCSY' . . . 25661 1 18 '3D HCCH-TOCSY' . . . 25661 1 19 '3D HCCH-TOCSY' . . . 25661 1 20 '3D HCCH-COSY' . . . 25661 1 21 '3D HCCH-COSY' . . . 25661 1 22 '3D HCCH-COSY' . . . 25661 1 24 '2D 1H-13C HNCO' . . . 25661 1 25 '2D 1H-13C H5(6)C5(6)C4NH3' . . . 25661 1 26 '2D 1H-13C H5(6)C5(6)C4N4H4' . . . 25661 1 27 '2D 1H-15N HCN aromatic' . . . 25661 1 28 '2D 1H-15N HCN aromatic' . . . 25661 1 29 '2D 1H-15N HCN aromatic' . . . 25661 1 30 '2D 1H-15N HCN aliphatic' . . . 25661 1 31 '2D 1H-15N HCN aliphatic' . . . 25661 1 33 '2D 1H-1H HCCH-TOCSY (adenine)' . . . 25661 1 34 '2D 1H-15N 2bond-HSQC' . . . 25661 1 35 '2D 1H-31P H(C)P' . . . 25661 1 36 '2D 1H-31P H(C)P' . . . 25661 1 37 '2D 1H-31P H(C)P' . . . 25661 1 38 '2D 1H-1H-H8(C8CN1)H1' . . . 25661 1 40 '2D 1H-13C long-rangeH8(C8)C5(N1)H1' . . . 25661 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 1 $CARA . . 25661 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 G H1 H 1 12.913 0.04 . 1 . . . . 1 G H1 . 25661 1 2 . 1 1 1 1 G H1' H 1 5.835 0.04 . 1 . . . . 1 G H1' . 25661 1 3 . 1 1 1 1 G H2' H 1 4.832 0.04 . 1 . . . . 1 G H2' . 25661 1 4 . 1 1 1 1 G H3' H 1 4.723 0.04 . 1 . . . . 1 G H3' . 25661 1 5 . 1 1 1 1 G H4' H 1 4.583 0.04 . 1 . . . . 1 G H4' . 25661 1 6 . 1 1 1 1 G H5' H 1 4.516 0.04 . 2 . . . . 1 G H5' . 25661 1 7 . 1 1 1 1 G H5'' H 1 4.301 0.04 . 2 . . . . 1 G H5'' . 25661 1 8 . 1 1 1 1 G H8 H 1 8.190 0.04 . 1 . . . . 1 G H8 . 25661 1 9 . 1 1 1 1 G C1' C 13 92.522 0.26 . 1 . . . . 1 G C1' . 25661 1 10 . 1 1 1 1 G C2' C 13 75.037 0.26 . 1 . . . . 1 G C2' . 25661 1 11 . 1 1 1 1 G C3' C 13 73.555 0.26 . 1 . . . . 1 G C3' . 25661 1 12 . 1 1 1 1 G C4' C 13 82.738 0.26 . 1 . . . . 1 G C4' . 25661 1 13 . 1 1 1 1 G C5' C 13 66.295 0.26 . 1 . . . . 1 G C5' . 25661 1 14 . 1 1 1 1 G C8 C 13 139.312 0.26 . 1 . . . . 1 G C8 . 25661 1 15 . 1 1 1 1 G N1 N 15 148.403 0.2 . 1 . . . . 1 G N1 . 25661 1 16 . 1 1 1 1 G N7 N 15 229.802 0.2 . 1 . . . . 1 G N7 . 25661 1 17 . 1 1 1 1 G N9 N 15 169.357 0.2 . 1 . . . . 1 G N9 . 25661 1 18 . 1 1 2 2 G H1 H 1 11.635 0.04 . 1 . . . . 2 G H1 . 25661 1 19 . 1 1 2 2 G H1' H 1 5.928 0.04 . 1 . . . . 2 G H1' . 25661 1 20 . 1 1 2 2 G H2' H 1 4.687 0.04 . 1 . . . . 2 G H2' . 25661 1 21 . 1 1 2 2 G H3' H 1 4.555 0.04 . 1 . . . . 2 G H3' . 25661 1 22 . 1 1 2 2 G H4' H 1 4.535 0.04 . 1 . . . . 2 G H4' . 25661 1 23 . 1 1 2 2 G H5' H 1 4.587 0.04 . 2 . . . . 2 G H5' . 25661 1 24 . 1 1 2 2 G H5'' H 1 4.205 0.04 . 2 . . . . 2 G H5'' . 25661 1 25 . 1 1 2 2 G H8 H 1 7.523 0.04 . 1 . . . . 2 G H8 . 25661 1 26 . 1 1 2 2 G H21 H 1 6.182 0.04 . 1 . . . . 2 G H21 . 25661 1 27 . 1 1 2 2 G C1' C 13 93.003 0.26 . 1 . . . . 2 G C1' . 25661 1 28 . 1 1 2 2 G C2 C 13 155.735 0.26 . 1 . . . . 2 G C2 . 25661 1 29 . 1 1 2 2 G C2' C 13 75.072 0.26 . 1 . . . . 2 G C2' . 25661 1 30 . 1 1 2 2 G C3' C 13 72.319 0.26 . 1 . . . . 2 G C3' . 25661 1 31 . 1 1 2 2 G C4' C 13 82.057 0.26 . 1 . . . . 2 G C4' . 25661 1 32 . 1 1 2 2 G C5 C 13 118.683 0.26 . 1 . . . . 2 G C5 . 25661 1 33 . 1 1 2 2 G C5' C 13 64.934 0.26 . 1 . . . . 2 G C5' . 25661 1 34 . 1 1 2 2 G C6 C 13 161.290 0.26 . 1 . . . . 2 G C6 . 25661 1 35 . 1 1 2 2 G C8 C 13 136.950 0.26 . 1 . . . . 2 G C8 . 25661 1 36 . 1 1 2 2 G N1 N 15 145.444 0.2 . 1 . . . . 2 G N1 . 25661 1 37 . 1 1 2 2 G N2 N 15 72.660 0.2 . 1 . . . . 2 G N2 . 25661 1 38 . 1 1 2 2 G N7 N 15 232.309 0.2 . 1 . . . . 2 G N7 . 25661 1 39 . 1 1 2 2 G N9 N 15 170.377 0.2 . 1 . . . . 2 G N9 . 25661 1 40 . 1 1 3 3 C H1' H 1 5.489 0.04 . 1 . . . . 3 C H1' . 25661 1 41 . 1 1 3 3 C H2' H 1 4.402 0.04 . 1 . . . . 3 C H2' . 25661 1 42 . 1 1 3 3 C H3' H 1 4.585 0.04 . 1 . . . . 3 C H3' . 25661 1 43 . 1 1 3 3 C H4' H 1 4.425 0.04 . 1 . . . . 3 C H4' . 25661 1 44 . 1 1 3 3 C H5 H 1 5.480 0.04 . 1 . . . . 3 C H5 . 25661 1 45 . 1 1 3 3 C H5' H 1 4.543 0.04 . 2 . . . . 3 C H5' . 25661 1 46 . 1 1 3 3 C H5'' H 1 4.129 0.04 . 2 . . . . 3 C H5'' . 25661 1 47 . 1 1 3 3 C H6 H 1 7.691 0.04 . 1 . . . . 3 C H6 . 25661 1 48 . 1 1 3 3 C H41 H 1 8.278 0.04 . 2 . . . . 3 C H41 . 25661 1 49 . 1 1 3 3 C H42 H 1 6.854 0.04 . 2 . . . . 3 C H42 . 25661 1 50 . 1 1 3 3 C C1' C 13 93.567 0.26 . 1 . . . . 3 C C1' . 25661 1 51 . 1 1 3 3 C C2' C 13 75.337 0.26 . 1 . . . . 3 C C2' . 25661 1 52 . 1 1 3 3 C C3' C 13 71.828 0.26 . 1 . . . . 3 C C3' . 25661 1 53 . 1 1 3 3 C C4' C 13 81.647 0.26 . 1 . . . . 3 C C4' . 25661 1 54 . 1 1 3 3 C C5 C 13 97.786 0.26 . 1 . . . . 3 C C5 . 25661 1 55 . 1 1 3 3 C C5' C 13 63.955 0.26 . 1 . . . . 3 C C5' . 25661 1 56 . 1 1 3 3 C C6 C 13 140.011 0.26 . 1 . . . . 3 C C6 . 25661 1 57 . 1 1 3 3 C N1 N 15 150.880 0.2 . 1 . . . . 3 C N1 . 25661 1 58 . 1 1 3 3 C N3 N 15 196.894 0.2 . 1 . . . . 3 C N3 . 25661 1 59 . 1 1 3 3 C N4 N 15 98.561 0.2 . 1 . . . . 3 C N4 . 25661 1 60 . 1 1 4 4 A H1' H 1 5.908 0.04 . 1 . . . . 4 A H1' . 25661 1 61 . 1 1 4 4 A H2 H 1 7.027 0.04 . 1 . . . . 4 A H2 . 25661 1 62 . 1 1 4 4 A H2' H 1 4.684 0.04 . 1 . . . . 4 A H2' . 25661 1 63 . 1 1 4 4 A H3' H 1 4.690 0.04 . 1 . . . . 4 A H3' . 25661 1 64 . 1 1 4 4 A H4' H 1 4.490 0.04 . 1 . . . . 4 A H4' . 25661 1 65 . 1 1 4 4 A H5' H 1 4.522 0.04 . 2 . . . . 4 A H5' . 25661 1 66 . 1 1 4 4 A H5'' H 1 4.151 0.04 . 2 . . . . 4 A H5'' . 25661 1 67 . 1 1 4 4 A H8 H 1 7.946 0.04 . 1 . . . . 4 A H8 . 25661 1 68 . 1 1 4 4 A C1' C 13 92.697 0.26 . 1 . . . . 4 A C1' . 25661 1 69 . 1 1 4 4 A C2 C 13 152.569 0.26 . 1 . . . . 4 A C2 . 25661 1 70 . 1 1 4 4 A C2' C 13 75.535 0.26 . 1 . . . . 4 A C2' . 25661 1 71 . 1 1 4 4 A C3' C 13 72.778 0.26 . 1 . . . . 4 A C3' . 25661 1 72 . 1 1 4 4 A C4' C 13 81.772 0.26 . 1 . . . . 4 A C4' . 25661 1 73 . 1 1 4 4 A C5' C 13 64.998 0.26 . 1 . . . . 4 A C5' . 25661 1 74 . 1 1 4 4 A C8 C 13 139.131 0.26 . 1 . . . . 4 A C8 . 25661 1 75 . 1 1 4 4 A N1 N 15 219.607 0.2 . 1 . . . . 4 A N1 . 25661 1 76 . 1 1 4 4 A N3 N 15 213.349 0.2 . 1 . . . . 4 A N3 . 25661 1 77 . 1 1 4 4 A N7 N 15 230.674 0.2 . 1 . . . . 4 A N7 . 25661 1 78 . 1 1 4 4 A N9 N 15 170.606 0.2 . 1 . . . . 4 A N9 . 25661 1 79 . 1 1 5 5 G H1 H 1 13.304 0.04 . 1 . . . . 5 G H1 . 25661 1 80 . 1 1 5 5 G H1' H 1 5.514 0.04 . 1 . . . . 5 G H1' . 25661 1 81 . 1 1 5 5 G H2' H 1 4.349 0.04 . 1 . . . . 5 G H2' . 25661 1 82 . 1 1 5 5 G H3' H 1 4.328 0.04 . 1 . . . . 5 G H3' . 25661 1 83 . 1 1 5 5 G H4' H 1 4.421 0.04 . 1 . . . . 5 G H4' . 25661 1 84 . 1 1 5 5 G H5' H 1 4.442 0.04 . 2 . . . . 5 G H5' . 25661 1 85 . 1 1 5 5 G H5'' H 1 4.028 0.04 . 2 . . . . 5 G H5'' . 25661 1 86 . 1 1 5 5 G H8 H 1 7.186 0.04 . 1 . . . . 5 G H8 . 25661 1 87 . 1 1 5 5 G C1' C 13 92.588 0.26 . 1 . . . . 5 G C1' . 25661 1 88 . 1 1 5 5 G C2 C 13 156.786 0.26 . 1 . . . . 5 G C2 . 25661 1 89 . 1 1 5 5 G C2' C 13 74.988 0.26 . 1 . . . . 5 G C2' . 25661 1 90 . 1 1 5 5 G C3' C 13 72.661 0.26 . 1 . . . . 5 G C3' . 25661 1 91 . 1 1 5 5 G C4' C 13 81.832 0.26 . 1 . . . . 5 G C4' . 25661 1 92 . 1 1 5 5 G C5 C 13 118.453 0.26 . 1 . . . . 5 G C5 . 25661 1 93 . 1 1 5 5 G C5' C 13 65.482 0.26 . 1 . . . . 5 G C5' . 25661 1 94 . 1 1 5 5 G C6 C 13 161.263 0.26 . 1 . . . . 5 G C6 . 25661 1 95 . 1 1 5 5 G C8 C 13 135.457 0.26 . 1 . . . . 5 G C8 . 25661 1 96 . 1 1 5 5 G N1 N 15 148.247 0.2 . 1 . . . . 5 G N1 . 25661 1 97 . 1 1 5 5 G N7 N 15 233.618 0.2 . 1 . . . . 5 G N7 . 25661 1 98 . 1 1 5 5 G N9 N 15 168.921 0.2 . 1 . . . . 5 G N9 . 25661 1 99 . 1 1 6 6 C H1' H 1 5.355 0.04 . 1 . . . . 6 C H1' . 25661 1 100 . 1 1 6 6 C H2' H 1 4.054 0.04 . 1 . . . . 6 C H2' . 25661 1 101 . 1 1 6 6 C H3' H 1 4.180 0.04 . 1 . . . . 6 C H3' . 25661 1 102 . 1 1 6 6 C H4' H 1 4.306 0.04 . 1 . . . . 6 C H4' . 25661 1 103 . 1 1 6 6 C H5 H 1 4.953 0.04 . 1 . . . . 6 C H5 . 25661 1 104 . 1 1 6 6 C H5' H 1 4.448 0.04 . 2 . . . . 6 C H5' . 25661 1 105 . 1 1 6 6 C H5'' H 1 3.951 0.04 . 2 . . . . 6 C H5'' . 25661 1 106 . 1 1 6 6 C H6 H 1 7.433 0.04 . 1 . . . . 6 C H6 . 25661 1 107 . 1 1 6 6 C H41 H 1 8.203 0.04 . 2 . . . . 6 C H41 . 25661 1 108 . 1 1 6 6 C H42 H 1 6.576 0.04 . 2 . . . . 6 C H42 . 25661 1 109 . 1 1 6 6 C C1' C 13 93.722 0.26 . 1 . . . . 6 C C1' . 25661 1 110 . 1 1 6 6 C C2' C 13 74.962 0.26 . 1 . . . . 6 C C2' . 25661 1 111 . 1 1 6 6 C C3' C 13 71.878 0.26 . 1 . . . . 6 C C3' . 25661 1 112 . 1 1 6 6 C C4' C 13 81.525 0.26 . 1 . . . . 6 C C4' . 25661 1 113 . 1 1 6 6 C C5 C 13 96.391 0.26 . 1 . . . . 6 C C5 . 25661 1 114 . 1 1 6 6 C C5' C 13 64.034 0.26 . 1 . . . . 6 C C5' . 25661 1 115 . 1 1 6 6 C C6 C 13 140.425 0.26 . 1 . . . . 6 C C6 . 25661 1 116 . 1 1 6 6 C N1 N 15 150.383 0.2 . 1 . . . . 6 C N1 . 25661 1 117 . 1 1 6 6 C N3 N 15 196.420 0.2 . 1 . . . . 6 C N3 . 25661 1 118 . 1 1 6 6 C N4 N 15 98.875 0.2 . 1 . . . . 6 C N4 . 25661 1 119 . 1 1 7 7 C H1' H 1 5.523 0.04 . 1 . . . . 7 C H1' . 25661 1 120 . 1 1 7 7 C H2' H 1 4.194 0.04 . 1 . . . . 7 C H2' . 25661 1 121 . 1 1 7 7 C H3' H 1 4.196 0.04 . 1 . . . . 7 C H3' . 25661 1 122 . 1 1 7 7 C H4' H 1 4.198 0.04 . 1 . . . . 7 C H4' . 25661 1 123 . 1 1 7 7 C H5 H 1 4.602 0.04 . 1 . . . . 7 C H5 . 25661 1 124 . 1 1 7 7 C H5' H 1 4.539 0.04 . 2 . . . . 7 C H5' . 25661 1 125 . 1 1 7 7 C H5'' H 1 4.030 0.04 . 2 . . . . 7 C H5'' . 25661 1 126 . 1 1 7 7 C H6 H 1 7.214 0.04 . 1 . . . . 7 C H6 . 25661 1 127 . 1 1 7 7 C H41 H 1 7.679 0.04 . 2 . . . . 7 C H41 . 25661 1 128 . 1 1 7 7 C H42 H 1 6.322 0.04 . 2 . . . . 7 C H42 . 25661 1 129 . 1 1 7 7 C C1' C 13 93.517 0.26 . 1 . . . . 7 C C1' . 25661 1 130 . 1 1 7 7 C C2' C 13 75.346 0.26 . 1 . . . . 7 C C2' . 25661 1 131 . 1 1 7 7 C C3' C 13 72.186 0.26 . 1 . . . . 7 C C3' . 25661 1 132 . 1 1 7 7 C C4' C 13 81.337 0.26 . 1 . . . . 7 C C4' . 25661 1 133 . 1 1 7 7 C C5 C 13 96.575 0.26 . 1 . . . . 7 C C5 . 25661 1 134 . 1 1 7 7 C C5' C 13 63.925 0.26 . 1 . . . . 7 C C5' . 25661 1 135 . 1 1 7 7 C C6 C 13 139.428 0.26 . 1 . . . . 7 C C6 . 25661 1 136 . 1 1 7 7 C N1 N 15 150.534 0.2 . 1 . . . . 7 C N1 . 25661 1 137 . 1 1 7 7 C N3 N 15 195.611 0.2 . 1 . . . . 7 C N3 . 25661 1 138 . 1 1 7 7 C N4 N 15 96.667 0.2 . 1 . . . . 7 C N4 . 25661 1 139 . 1 1 7 7 C P P 31 -1.981 0.08 . 1 . . . . 7 C P . 25661 1 140 . 1 1 8 8 A H1' H 1 4.827 0.04 . 1 . . . . 8 A H1' . 25661 1 141 . 1 1 8 8 A H2 H 1 7.743 0.04 . 1 . . . . 8 A H2 . 25661 1 142 . 1 1 8 8 A H2' H 1 3.844 0.04 . 1 . . . . 8 A H2' . 25661 1 143 . 1 1 8 8 A H3' H 1 4.587 0.04 . 1 . . . . 8 A H3' . 25661 1 144 . 1 1 8 8 A H4' H 1 4.644 0.04 . 1 . . . . 8 A H4' . 25661 1 145 . 1 1 8 8 A H5' H 1 4.385 0.04 . 2 . . . . 8 A H5' . 25661 1 146 . 1 1 8 8 A H5'' H 1 4.112 0.04 . 2 . . . . 8 A H5'' . 25661 1 147 . 1 1 8 8 A H8 H 1 8.471 0.04 . 1 . . . . 8 A H8 . 25661 1 148 . 1 1 8 8 A C1' C 13 87.455 0.26 . 1 . . . . 8 A C1' . 25661 1 149 . 1 1 8 8 A C2 C 13 155.122 0.26 . 1 . . . . 8 A C2 . 25661 1 150 . 1 1 8 8 A C2' C 13 79.171 0.26 . 1 . . . . 8 A C2' . 25661 1 151 . 1 1 8 8 A C3' C 13 80.114 0.26 . 1 . . . . 8 A C3' . 25661 1 152 . 1 1 8 8 A C4' C 13 83.741 0.26 . 1 . . . . 8 A C4' . 25661 1 153 . 1 1 8 8 A C5' C 13 66.737 0.26 . 1 . . . . 8 A C5' . 25661 1 154 . 1 1 8 8 A C8 C 13 140.580 0.26 . 1 . . . . 8 A C8 . 25661 1 155 . 1 1 8 8 A N1 N 15 227.835 0.2 . 1 . . . . 8 A N1 . 25661 1 156 . 1 1 8 8 A N3 N 15 213.306 0.2 . 1 . . . . 8 A N3 . 25661 1 157 . 1 1 8 8 A N7 N 15 232.896 0.2 . 1 . . . . 8 A N7 . 25661 1 158 . 1 1 8 8 A N9 N 15 166.965 0.2 . 1 . . . . 8 A N9 . 25661 1 159 . 1 1 8 8 A P P 31 0.121 0.08 . 1 . . . . 8 A P . 25661 1 160 . 1 1 9 9 G H1 H 1 11.231 0.04 . 1 . . . . 9 G H1 . 25661 1 161 . 1 1 9 9 G H1' H 1 6.237 0.04 . 1 . . . . 9 G H1' . 25661 1 162 . 1 1 9 9 G H2' H 1 6.107 0.04 . 1 . . . . 9 G H2' . 25661 1 163 . 1 1 9 9 G H3' H 1 4.752 0.04 . 1 . . . . 9 G H3' . 25661 1 164 . 1 1 9 9 G H4' H 1 4.919 0.04 . 1 . . . . 9 G H4' . 25661 1 165 . 1 1 9 9 G H5' H 1 4.315 0.04 . 2 . . . . 9 G H5' . 25661 1 166 . 1 1 9 9 G H5'' H 1 4.206 0.04 . 2 . . . . 9 G H5'' . 25661 1 167 . 1 1 9 9 G H8 H 1 8.139 0.04 . 1 . . . . 9 G H8 . 25661 1 168 . 1 1 9 9 G H21 H 1 6.141 0.04 . 1 . . . . 9 G H21 . 25661 1 169 . 1 1 9 9 G C1' C 13 89.457 0.26 . 1 . . . . 9 G C1' . 25661 1 170 . 1 1 9 9 G C2 C 13 156.008 0.26 . 1 . . . . 9 G C2 . 25661 1 171 . 1 1 9 9 G C2' C 13 71.988 0.26 . 1 . . . . 9 G C2' . 25661 1 172 . 1 1 9 9 G C3' C 13 79.411 0.26 . 1 . . . . 9 G C3' . 25661 1 173 . 1 1 9 9 G C4' C 13 83.777 0.26 . 1 . . . . 9 G C4' . 25661 1 174 . 1 1 9 9 G C5 C 13 120.351 0.26 . 1 . . . . 9 G C5 . 25661 1 175 . 1 1 9 9 G C5' C 13 67.685 0.26 . 1 . . . . 9 G C5' . 25661 1 176 . 1 1 9 9 G C6 C 13 160.577 0.26 . 1 . . . . 9 G C6 . 25661 1 177 . 1 1 9 9 G C8 C 13 146.731 0.26 . 1 . . . . 9 G C8 . 25661 1 178 . 1 1 9 9 G N1 N 15 146.993 0.2 . 1 . . . . 9 G N1 . 25661 1 179 . 1 1 9 9 G N2 N 15 71.812 0.2 . 1 . . . . 9 G N2 . 25661 1 180 . 1 1 9 9 G N7 N 15 233.352 0.2 . 1 . . . . 9 G N7 . 25661 1 181 . 1 1 9 9 G N9 N 15 161.933 0.2 . 1 . . . . 9 G N9 . 25661 1 182 . 1 1 9 9 G P P 31 -0.167 0.08 . 1 . . . . 9 G P . 25661 1 183 . 1 1 10 10 A H1' H 1 5.867 0.04 . 1 . . . . 10 A H1' . 25661 1 184 . 1 1 10 10 A H2 H 1 7.392 0.04 . 1 . . . . 10 A H2 . 25661 1 185 . 1 1 10 10 A H2' H 1 4.950 0.04 . 1 . . . . 10 A H2' . 25661 1 186 . 1 1 10 10 A H3' H 1 4.088 0.04 . 1 . . . . 10 A H3' . 25661 1 187 . 1 1 10 10 A H4' H 1 4.731 0.04 . 1 . . . . 10 A H4' . 25661 1 188 . 1 1 10 10 A H5' H 1 4.479 0.04 . 2 . . . . 10 A H5' . 25661 1 189 . 1 1 10 10 A H5'' H 1 4.178 0.04 . 2 . . . . 10 A H5'' . 25661 1 190 . 1 1 10 10 A H8 H 1 8.375 0.04 . 1 . . . . 10 A H8 . 25661 1 191 . 1 1 10 10 A C1' C 13 93.739 0.26 . 1 . . . . 10 A C1' . 25661 1 192 . 1 1 10 10 A C2 C 13 152.720 0.26 . 1 . . . . 10 A C2 . 25661 1 193 . 1 1 10 10 A C2' C 13 74.648 0.26 . 1 . . . . 10 A C2' . 25661 1 194 . 1 1 10 10 A C3' C 13 75.549 0.26 . 1 . . . . 10 A C3' . 25661 1 195 . 1 1 10 10 A C4' C 13 82.303 0.26 . 1 . . . . 10 A C4' . 25661 1 196 . 1 1 10 10 A C5' C 13 70.067 0.26 . 1 . . . . 10 A C5' . 25661 1 197 . 1 1 10 10 A C8 C 13 142.107 0.26 . 1 . . . . 10 A C8 . 25661 1 198 . 1 1 10 10 A N1 N 15 222.874 0.2 . 1 . . . . 10 A N1 . 25661 1 199 . 1 1 10 10 A N3 N 15 218.014 0.2 . 1 . . . . 10 A N3 . 25661 1 200 . 1 1 10 10 A N7 N 15 229.292 0.2 . 1 . . . . 10 A N7 . 25661 1 201 . 1 1 10 10 A N9 N 15 169.923 0.2 . 1 . . . . 10 A N9 . 25661 1 202 . 1 1 10 10 A P P 31 -2.449 0.08 . 1 . . . . 10 A P . 25661 1 203 . 1 1 11 11 AP7 H1 H 1 14.334 0.04 . 1 . . . . 11 X H1 . 25661 1 204 . 1 1 11 11 AP7 H1' H 1 5.088 0.04 . 1 . . . . 11 X H1' . 25661 1 205 . 1 1 11 11 AP7 H2 H 1 8.397 0.04 . 1 . . . . 11 X H2 . 25661 1 206 . 1 1 11 11 AP7 H2' H 1 4.568 0.04 . 1 . . . . 11 X H2' . 25661 1 207 . 1 1 11 11 AP7 H3' H 1 4.312 0.04 . 1 . . . . 11 X H3' . 25661 1 208 . 1 1 11 11 AP7 H4' H 1 4.343 0.04 . 1 . . . . 11 X H4' . 25661 1 209 . 1 1 11 11 AP7 H5' H 1 4.333 0.04 . 2 . . . . 11 X H5' . 25661 1 210 . 1 1 11 11 AP7 H5'' H 1 4.152 0.04 . 2 . . . . 11 X H5'' . 25661 1 211 . 1 1 11 11 AP7 H8 H 1 6.400 0.04 . 1 . . . . 11 X H8 . 25661 1 212 . 1 1 11 11 AP7 H61 H 1 12.837 0.04 . 2 . . . . 11 X H61 . 25661 1 213 . 1 1 11 11 AP7 H62 H 1 10.924 0.04 . 2 . . . . 11 X H62 . 25661 1 214 . 1 1 11 11 AP7 C1' C 13 93.905 0.26 . 1 . . . . 11 X C1' . 25661 1 215 . 1 1 11 11 AP7 C2 C 13 146.541 0.26 . 1 . . . . 11 X C2 . 25661 1 216 . 1 1 11 11 AP7 C2' C 13 75.131 0.26 . 1 . . . . 11 X C2' . 25661 1 217 . 1 1 11 11 AP7 C3' C 13 71.392 0.26 . 1 . . . . 11 X C3' . 25661 1 218 . 1 1 11 11 AP7 C4' C 13 81.915 0.26 . 1 . . . . 11 X C4' . 25661 1 219 . 1 1 11 11 AP7 C5' C 13 63.627 0.26 . 1 . . . . 11 X C5' . 25661 1 220 . 1 1 11 11 AP7 C8 C 13 138.039 0.26 . 1 . . . . 11 X C8 . 25661 1 221 . 1 1 11 11 AP7 N1 N 15 153.289 0.2 . 1 . . . . 11 X N1 . 25661 1 222 . 1 1 11 11 AP7 N3 N 15 219.666 0.2 . 1 . . . . 11 X N3 . 25661 1 223 . 1 1 11 11 AP7 N6 N 15 105.892 0.2 . 1 . . . . 11 X N6 . 25661 1 224 . 1 1 11 11 AP7 N7 N 15 245.925 0.2 . 1 . . . . 11 X N7 . 25661 1 225 . 1 1 11 11 AP7 N9 N 15 173.198 0.2 . 1 . . . . 11 X N9 . 25661 1 226 . 1 1 11 11 AP7 P P 31 0.484 0.08 . 1 . . . . 11 X P . 25661 1 227 . 1 1 12 12 G H1 H 1 12.907 0.04 . 1 . . . . 12 G H1 . 25661 1 228 . 1 1 12 12 G H1' H 1 4.721 0.04 . 1 . . . . 12 G H1' . 25661 1 229 . 1 1 12 12 G H2' H 1 4.713 0.04 . 1 . . . . 12 G H2' . 25661 1 230 . 1 1 12 12 G H3' H 1 5.059 0.04 . 1 . . . . 12 G H3' . 25661 1 231 . 1 1 12 12 G H4' H 1 4.500 0.04 . 1 . . . . 12 G H4' . 25661 1 232 . 1 1 12 12 G H5' H 1 4.459 0.04 . 2 . . . . 12 G H5' . 25661 1 233 . 1 1 12 12 G H5'' H 1 4.347 0.04 . 2 . . . . 12 G H5'' . 25661 1 234 . 1 1 12 12 G H8 H 1 7.658 0.04 . 1 . . . . 12 G H8 . 25661 1 235 . 1 1 12 12 G H21 H 1 9.046 0.04 . 2 . . . . 12 G H21 . 25661 1 236 . 1 1 12 12 G H22 H 1 8.455 0.04 . 2 . . . . 12 G H22 . 25661 1 237 . 1 1 12 12 G C1' C 13 91.027 0.26 . 1 . . . . 12 G C1' . 25661 1 238 . 1 1 12 12 G C2 C 13 158.014 0.26 . 1 . . . . 12 G C2 . 25661 1 239 . 1 1 12 12 G C2' C 13 77.473 0.26 . 1 . . . . 12 G C2' . 25661 1 240 . 1 1 12 12 G C3' C 13 72.922 0.26 . 1 . . . . 12 G C3' . 25661 1 241 . 1 1 12 12 G C4' C 13 82.741 0.26 . 1 . . . . 12 G C4' . 25661 1 242 . 1 1 12 12 G C5 C 13 116.785 0.26 . 1 . . . . 12 G C5 . 25661 1 243 . 1 1 12 12 G C5' C 13 64.846 0.26 . 1 . . . . 12 G C5' . 25661 1 244 . 1 1 12 12 G C6 C 13 161.717 0.26 . 1 . . . . 12 G C6 . 25661 1 245 . 1 1 12 12 G C8 C 13 136.800 0.26 . 1 . . . . 12 G C8 . 25661 1 246 . 1 1 12 12 G N1 N 15 148.702 0.2 . 1 . . . . 12 G N1 . 25661 1 247 . 1 1 12 12 G N2 N 15 82.194 0.2 . 1 . . . . 12 G N2 . 25661 1 248 . 1 1 12 12 G N3 N 15 160.067 0.2 . 1 . . . . 12 G N3 . 25661 1 249 . 1 1 12 12 G N7 N 15 235.800 0.2 . 1 . . . . 12 G N7 . 25661 1 250 . 1 1 12 12 G N9 N 15 170.170 0.2 . 1 . . . . 12 G N9 . 25661 1 251 . 1 1 13 13 A H1' H 1 6.228 0.04 . 1 . . . . 13 A H1' . 25661 1 252 . 1 1 13 13 A H2 H 1 8.304 0.04 . 1 . . . . 13 A H2 . 25661 1 253 . 1 1 13 13 A H2' H 1 4.945 0.04 . 1 . . . . 13 A H2' . 25661 1 254 . 1 1 13 13 A H3' H 1 4.929 0.04 . 1 . . . . 13 A H3' . 25661 1 255 . 1 1 13 13 A H4' H 1 4.683 0.04 . 1 . . . . 13 A H4' . 25661 1 256 . 1 1 13 13 A H5' H 1 4.317 0.04 . 1 . . . . 13 A H5' . 25661 1 257 . 1 1 13 13 A H8 H 1 8.526 0.04 . 1 . . . . 13 A H8 . 25661 1 258 . 1 1 13 13 A C1' C 13 89.194 0.26 . 1 . . . . 13 A C1' . 25661 1 259 . 1 1 13 13 A C2 C 13 155.562 0.26 . 1 . . . . 13 A C2 . 25661 1 260 . 1 1 13 13 A C2' C 13 76.200 0.26 . 1 . . . . 13 A C2' . 25661 1 261 . 1 1 13 13 A C3' C 13 77.697 0.26 . 1 . . . . 13 A C3' . 25661 1 262 . 1 1 13 13 A C4' C 13 85.869 0.26 . 1 . . . . 13 A C4' . 25661 1 263 . 1 1 13 13 A C5' C 13 68.767 0.26 . 1 . . . . 13 A C5' . 25661 1 264 . 1 1 13 13 A C8 C 13 142.621 0.26 . 1 . . . . 13 A C8 . 25661 1 265 . 1 1 13 13 A N1 N 15 225.577 0.2 . 1 . . . . 13 A N1 . 25661 1 266 . 1 1 13 13 A N3 N 15 217.662 0.2 . 1 . . . . 13 A N3 . 25661 1 267 . 1 1 13 13 A N7 N 15 232.648 0.2 . 1 . . . . 13 A N7 . 25661 1 268 . 1 1 13 13 A N9 N 15 167.773 0.2 . 1 . . . . 13 A N9 . 25661 1 269 . 1 1 14 14 G H1 H 1 12.361 0.04 . 1 . . . . 14 G H1 . 25661 1 270 . 1 1 14 14 G H1' H 1 5.919 0.04 . 1 . . . . 14 G H1' . 25661 1 271 . 1 1 14 14 G H2' H 1 4.917 0.04 . 1 . . . . 14 G H2' . 25661 1 272 . 1 1 14 14 G H3' H 1 4.685 0.04 . 1 . . . . 14 G H3' . 25661 1 273 . 1 1 14 14 G H4' H 1 4.540 0.04 . 1 . . . . 14 G H4' . 25661 1 274 . 1 1 14 14 G H5' H 1 4.597 0.04 . 2 . . . . 14 G H5' . 25661 1 275 . 1 1 14 14 G H5'' H 1 4.251 0.04 . 2 . . . . 14 G H5'' . 25661 1 276 . 1 1 14 14 G H8 H 1 8.219 0.04 . 1 . . . . 14 G H8 . 25661 1 277 . 1 1 14 14 G C1' C 13 94.317 0.26 . 1 . . . . 14 G C1' . 25661 1 278 . 1 1 14 14 G C2 C 13 156.344 0.26 . 1 . . . . 14 G C2 . 25661 1 279 . 1 1 14 14 G C2' C 13 74.804 0.26 . 1 . . . . 14 G C2' . 25661 1 280 . 1 1 14 14 G C3' C 13 73.376 0.26 . 1 . . . . 14 G C3' . 25661 1 281 . 1 1 14 14 G C4' C 13 83.709 0.26 . 1 . . . . 14 G C4' . 25661 1 282 . 1 1 14 14 G C5 C 13 119.380 0.26 . 1 . . . . 14 G C5 . 25661 1 283 . 1 1 14 14 G C5' C 13 65.643 0.26 . 1 . . . . 14 G C5' . 25661 1 284 . 1 1 14 14 G C6 C 13 161.358 0.26 . 1 . . . . 14 G C6 . 25661 1 285 . 1 1 14 14 G C8 C 13 139.210 0.26 . 1 . . . . 14 G C8 . 25661 1 286 . 1 1 14 14 G N1 N 15 147.945 0.2 . 1 . . . . 14 G N1 . 25661 1 287 . 1 1 14 14 G N7 N 15 231.771 0.2 . 1 . . . . 14 G N7 . 25661 1 288 . 1 1 14 14 G N9 N 15 168.628 0.2 . 1 . . . . 14 G N9 . 25661 1 289 . 1 1 14 14 G P P 31 -0.420 0.08 . 1 . . . . 14 G P . 25661 1 290 . 1 1 15 15 C H1' H 1 5.584 0.04 . 1 . . . . 15 C H1' . 25661 1 291 . 1 1 15 15 C H2' H 1 4.839 0.04 . 1 . . . . 15 C H2' . 25661 1 292 . 1 1 15 15 C H3' H 1 4.635 0.04 . 1 . . . . 15 C H3' . 25661 1 293 . 1 1 15 15 C H4' H 1 4.486 0.04 . 1 . . . . 15 C H4' . 25661 1 294 . 1 1 15 15 C H5 H 1 5.404 0.04 . 1 . . . . 15 C H5 . 25661 1 295 . 1 1 15 15 C H5' H 1 4.588 0.04 . 2 . . . . 15 C H5' . 25661 1 296 . 1 1 15 15 C H5'' H 1 4.172 0.04 . 2 . . . . 15 C H5'' . 25661 1 297 . 1 1 15 15 C H6 H 1 7.920 0.04 . 1 . . . . 15 C H6 . 25661 1 298 . 1 1 15 15 C H41 H 1 8.206 0.04 . 2 . . . . 15 C H41 . 25661 1 299 . 1 1 15 15 C H42 H 1 6.716 0.04 . 2 . . . . 15 C H42 . 25661 1 300 . 1 1 15 15 C C1' C 13 93.680 0.26 . 1 . . . . 15 C C1' . 25661 1 301 . 1 1 15 15 C C2' C 13 75.150 0.26 . 1 . . . . 15 C C2' . 25661 1 302 . 1 1 15 15 C C3' C 13 71.818 0.26 . 1 . . . . 15 C C3' . 25661 1 303 . 1 1 15 15 C C4' C 13 81.861 0.26 . 1 . . . . 15 C C4' . 25661 1 304 . 1 1 15 15 C C5 C 13 96.990 0.26 . 1 . . . . 15 C C5 . 25661 1 305 . 1 1 15 15 C C5' C 13 64.405 0.26 . 1 . . . . 15 C C5' . 25661 1 306 . 1 1 15 15 C C6 C 13 141.126 0.26 . 1 . . . . 15 C C6 . 25661 1 307 . 1 1 15 15 C N1 N 15 150.985 0.2 . 1 . . . . 15 C N1 . 25661 1 308 . 1 1 15 15 C N3 N 15 195.105 0.2 . 1 . . . . 15 C N3 . 25661 1 309 . 1 1 15 15 C N4 N 15 97.110 0.2 . 1 . . . . 15 C N4 . 25661 1 310 . 1 1 16 16 A H1' H 1 5.940 0.04 . 1 . . . . 16 A H1' . 25661 1 311 . 1 1 16 16 A H2 H 1 7.005 0.04 . 1 . . . . 16 A H2 . 25661 1 312 . 1 1 16 16 A H2' H 1 4.577 0.04 . 1 . . . . 16 A H2' . 25661 1 313 . 1 1 16 16 A H3' H 1 4.444 0.04 . 1 . . . . 16 A H3' . 25661 1 314 . 1 1 16 16 A H4' H 1 4.510 0.04 . 1 . . . . 16 A H4' . 25661 1 315 . 1 1 16 16 A H5' H 1 4.522 0.04 . 2 . . . . 16 A H5' . 25661 1 316 . 1 1 16 16 A H5'' H 1 4.164 0.04 . 2 . . . . 16 A H5'' . 25661 1 317 . 1 1 16 16 A H8 H 1 7.752 0.04 . 1 . . . . 16 A H8 . 25661 1 318 . 1 1 16 16 A C1' C 13 93.643 0.26 . 1 . . . . 16 A C1' . 25661 1 319 . 1 1 16 16 A C2 C 13 153.270 0.26 . 1 . . . . 16 A C2 . 25661 1 320 . 1 1 16 16 A C2' C 13 75.201 0.26 . 1 . . . . 16 A C2' . 25661 1 321 . 1 1 16 16 A C3' C 13 72.674 0.26 . 1 . . . . 16 A C3' . 25661 1 322 . 1 1 16 16 A C4' C 13 82.002 0.26 . 1 . . . . 16 A C4' . 25661 1 323 . 1 1 16 16 A C5' C 13 65.596 0.26 . 1 . . . . 16 A C5' . 25661 1 324 . 1 1 16 16 A C8 C 13 138.432 0.26 . 1 . . . . 16 A C8 . 25661 1 325 . 1 1 16 16 A N1 N 15 228.687 0.2 . 1 . . . . 16 A N1 . 25661 1 326 . 1 1 16 16 A N3 N 15 212.434 0.2 . 1 . . . . 16 A N3 . 25661 1 327 . 1 1 16 16 A N7 N 15 231.432 0.2 . 1 . . . . 16 A N7 . 25661 1 328 . 1 1 16 16 A N9 N 15 169.897 0.2 . 1 . . . . 16 A N9 . 25661 1 329 . 1 1 17 17 C H1' H 1 5.181 0.04 . 1 . . . . 17 C H1' . 25661 1 330 . 1 1 17 17 C H2' H 1 4.086 0.04 . 1 . . . . 17 C H2' . 25661 1 331 . 1 1 17 17 C H3' H 1 4.318 0.04 . 1 . . . . 17 C H3' . 25661 1 332 . 1 1 17 17 C H4' H 1 4.303 0.04 . 1 . . . . 17 C H4' . 25661 1 333 . 1 1 17 17 C H5 H 1 5.219 0.04 . 1 . . . . 17 C H5 . 25661 1 334 . 1 1 17 17 C H5' H 1 4.548 0.04 . 2 . . . . 17 C H5' . 25661 1 335 . 1 1 17 17 C H5'' H 1 4.032 0.04 . 2 . . . . 17 C H5'' . 25661 1 336 . 1 1 17 17 C H6 H 1 7.383 0.04 . 1 . . . . 17 C H6 . 25661 1 337 . 1 1 17 17 C H41 H 1 8.592 0.04 . 2 . . . . 17 C H41 . 25661 1 338 . 1 1 17 17 C H42 H 1 6.625 0.04 . 2 . . . . 17 C H42 . 25661 1 339 . 1 1 17 17 C C1' C 13 94.091 0.26 . 1 . . . . 17 C C1' . 25661 1 340 . 1 1 17 17 C C2' C 13 75.297 0.26 . 1 . . . . 17 C C2' . 25661 1 341 . 1 1 17 17 C C3' C 13 71.488 0.26 . 1 . . . . 17 C C3' . 25661 1 342 . 1 1 17 17 C C4' C 13 82.032 0.26 . 1 . . . . 17 C C4' . 25661 1 343 . 1 1 17 17 C C5 C 13 97.455 0.26 . 1 . . . . 17 C C5 . 25661 1 344 . 1 1 17 17 C C5' C 13 63.814 0.26 . 1 . . . . 17 C C5' . 25661 1 345 . 1 1 17 17 C C6 C 13 139.338 0.26 . 1 . . . . 17 C C6 . 25661 1 346 . 1 1 17 17 C N1 N 15 150.484 0.2 . 1 . . . . 17 C N1 . 25661 1 347 . 1 1 17 17 C N3 N 15 196.614 0.2 . 1 . . . . 17 C N3 . 25661 1 348 . 1 1 17 17 C N4 N 15 99.293 0.2 . 1 . . . . 17 C N4 . 25661 1 349 . 1 1 18 18 G H1' H 1 5.465 0.04 . 1 . . . . 18 G H1' . 25661 1 350 . 1 1 18 18 G H2' H 1 4.498 0.04 . 1 . . . . 18 G H2' . 25661 1 351 . 1 1 18 18 G H3' H 1 4.516 0.04 . 1 . . . . 18 G H3' . 25661 1 352 . 1 1 18 18 G H4' H 1 4.432 0.04 . 1 . . . . 18 G H4' . 25661 1 353 . 1 1 18 18 G H5' H 1 4.253 0.04 . 2 . . . . 18 G H5' . 25661 1 354 . 1 1 18 18 G H5'' H 1 3.992 0.04 . 2 . . . . 18 G H5'' . 25661 1 355 . 1 1 18 18 G H8 H 1 7.852 0.04 . 1 . . . . 18 G H8 . 25661 1 356 . 1 1 18 18 G C1' C 13 86.194 0.26 . 1 . . . . 18 G C1' . 25661 1 357 . 1 1 18 18 G C2' C 13 74.237 0.26 . 1 . . . . 18 G C2' . 25661 1 358 . 1 1 18 18 G C3' C 13 76.986 0.26 . 1 . . . . 18 G C3' . 25661 1 359 . 1 1 18 18 G C4' C 13 85.375 0.26 . 1 . . . . 18 G C4' . 25661 1 360 . 1 1 18 18 G C5 C 13 117.402 0.26 . 1 . . . . 18 G C5 . 25661 1 361 . 1 1 18 18 G C5' C 13 66.663 0.26 . 1 . . . . 18 G C5' . 25661 1 362 . 1 1 18 18 G C8 C 13 139.047 0.26 . 1 . . . . 18 G C8 . 25661 1 363 . 1 1 18 18 G N7 N 15 240.985 0.2 . 1 . . . . 18 G N7 . 25661 1 364 . 1 1 18 18 G N9 N 15 162.202 0.2 . 1 . . . . 18 G N9 . 25661 1 365 . 1 1 19 19 U H1' H 1 5.133 0.04 . 1 . . . . 19 U H1' . 25661 1 366 . 1 1 19 19 U H2' H 1 3.771 0.04 . 1 . . . . 19 U H2' . 25661 1 367 . 1 1 19 19 U H3' H 1 4.296 0.04 . 1 . . . . 19 U H3' . 25661 1 368 . 1 1 19 19 U H4' H 1 3.072 0.04 . 1 . . . . 19 U H4' . 25661 1 369 . 1 1 19 19 U H5 H 1 5.317 0.04 . 1 . . . . 19 U H5 . 25661 1 370 . 1 1 19 19 U H5'' H 1 3.519 0.04 . 1 . . . . 19 U H5'' . 25661 1 371 . 1 1 19 19 U H6 H 1 7.180 0.04 . 1 . . . . 19 U H6 . 25661 1 372 . 1 1 19 19 U C1' C 13 87.093 0.26 . 1 . . . . 19 U C1' . 25661 1 373 . 1 1 19 19 U C2' C 13 75.444 0.26 . 1 . . . . 19 U C2' . 25661 1 374 . 1 1 19 19 U C3' C 13 77.705 0.26 . 1 . . . . 19 U C3' . 25661 1 375 . 1 1 19 19 U C4' C 13 83.819 0.26 . 1 . . . . 19 U C4' . 25661 1 376 . 1 1 19 19 U C5 C 13 106.242 0.26 . 1 . . . . 19 U C5 . 25661 1 377 . 1 1 19 19 U C5' C 13 68.070 0.26 . 1 . . . . 19 U C5' . 25661 1 378 . 1 1 19 19 U C6 C 13 142.811 0.26 . 1 . . . . 19 U C6 . 25661 1 379 . 1 1 19 19 U N1 N 15 141.876 0.2 . 1 . . . . 19 U N1 . 25661 1 380 . 1 1 20 20 A H1' H 1 5.366 0.04 . 1 . . . . 20 A H1' . 25661 1 381 . 1 1 20 20 A H2 H 1 7.801 0.04 . 1 . . . . 20 A H2 . 25661 1 382 . 1 1 20 20 A H2' H 1 4.629 0.04 . 1 . . . . 20 A H2' . 25661 1 383 . 1 1 20 20 A H3' H 1 4.688 0.04 . 1 . . . . 20 A H3' . 25661 1 384 . 1 1 20 20 A H4' H 1 4.407 0.04 . 1 . . . . 20 A H4' . 25661 1 385 . 1 1 20 20 A H5' H 1 3.982 0.04 . 2 . . . . 20 A H5' . 25661 1 386 . 1 1 20 20 A H5'' H 1 3.889 0.04 . 2 . . . . 20 A H5'' . 25661 1 387 . 1 1 20 20 A H8 H 1 7.680 0.04 . 1 . . . . 20 A H8 . 25661 1 388 . 1 1 20 20 A C1' C 13 89.773 0.26 . 1 . . . . 20 A C1' . 25661 1 389 . 1 1 20 20 A C2 C 13 155.121 0.26 . 1 . . . . 20 A C2 . 25661 1 390 . 1 1 20 20 A C2' C 13 75.878 0.26 . 1 . . . . 20 A C2' . 25661 1 391 . 1 1 20 20 A C3' C 13 77.433 0.26 . 1 . . . . 20 A C3' . 25661 1 392 . 1 1 20 20 A C4' C 13 85.804 0.26 . 1 . . . . 20 A C4' . 25661 1 393 . 1 1 20 20 A C5' C 13 68.152 0.26 . 1 . . . . 20 A C5' . 25661 1 394 . 1 1 20 20 A C8 C 13 140.424 0.26 . 1 . . . . 20 A C8 . 25661 1 395 . 1 1 20 20 A N1 N 15 225.110 0.2 . 1 . . . . 20 A N1 . 25661 1 396 . 1 1 20 20 A N3 N 15 215.420 0.2 . 1 . . . . 20 A N3 . 25661 1 397 . 1 1 20 20 A N7 N 15 232.047 0.2 . 1 . . . . 20 A N7 . 25661 1 398 . 1 1 20 20 A N9 N 15 167.439 0.2 . 1 . . . . 20 A N9 . 25661 1 399 . 1 1 20 20 A P P 31 -0.847 0.08 . 1 . . . . 20 A P . 25661 1 400 . 1 1 21 21 U H1' H 1 6.125 0.04 . 1 . . . . 21 U H1' . 25661 1 401 . 1 1 21 21 U H2' H 1 4.671 0.04 . 1 . . . . 21 U H2' . 25661 1 402 . 1 1 21 21 U H3' H 1 4.825 0.04 . 1 . . . . 21 U H3' . 25661 1 403 . 1 1 21 21 U H4' H 1 4.742 0.04 . 1 . . . . 21 U H4' . 25661 1 404 . 1 1 21 21 U H5 H 1 5.962 0.04 . 1 . . . . 21 U H5 . 25661 1 405 . 1 1 21 21 U H5' H 1 4.349 0.04 . 1 . . . . 21 U H5' . 25661 1 406 . 1 1 21 21 U H6 H 1 7.958 0.04 . 1 . . . . 21 U H6 . 25661 1 407 . 1 1 21 21 U C1' C 13 91.547 0.26 . 1 . . . . 21 U C1' . 25661 1 408 . 1 1 21 21 U C2' C 13 75.694 0.26 . 1 . . . . 21 U C2' . 25661 1 409 . 1 1 21 21 U C3' C 13 77.935 0.26 . 1 . . . . 21 U C3' . 25661 1 410 . 1 1 21 21 U C4' C 13 85.183 0.26 . 1 . . . . 21 U C4' . 25661 1 411 . 1 1 21 21 U C5 C 13 105.515 0.26 . 1 . . . . 21 U C5 . 25661 1 412 . 1 1 21 21 U C5' C 13 68.515 0.26 . 1 . . . . 21 U C5' . 25661 1 413 . 1 1 21 21 U C6 C 13 144.654 0.26 . 1 . . . . 21 U C6 . 25661 1 414 . 1 1 21 21 U N1 N 15 143.760 0.2 . 1 . . . . 21 U N1 . 25661 1 415 . 1 1 22 22 A H1' H 1 5.970 0.04 . 1 . . . . 22 A H1' . 25661 1 416 . 1 1 22 22 A H2 H 1 7.754 0.04 . 1 . . . . 22 A H2 . 25661 1 417 . 1 1 22 22 A H2' H 1 4.842 0.04 . 1 . . . . 22 A H2' . 25661 1 418 . 1 1 22 22 A H3' H 1 4.406 0.04 . 1 . . . . 22 A H3' . 25661 1 419 . 1 1 22 22 A H4' H 1 4.615 0.04 . 1 . . . . 22 A H4' . 25661 1 420 . 1 1 22 22 A H5' H 1 4.520 0.04 . 2 . . . . 22 A H5' . 25661 1 421 . 1 1 22 22 A H5'' H 1 4.289 0.04 . 2 . . . . 22 A H5'' . 25661 1 422 . 1 1 22 22 A H8 H 1 8.296 0.04 . 1 . . . . 22 A H8 . 25661 1 423 . 1 1 22 22 A C1' C 13 93.667 0.26 . 1 . . . . 22 A C1' . 25661 1 424 . 1 1 22 22 A C2 C 13 153.640 0.26 . 1 . . . . 22 A C2 . 25661 1 425 . 1 1 22 22 A C2' C 13 74.933 0.26 . 1 . . . . 22 A C2' . 25661 1 426 . 1 1 22 22 A C3' C 13 72.885 0.26 . 1 . . . . 22 A C3' . 25661 1 427 . 1 1 22 22 A C4' C 13 82.686 0.26 . 1 . . . . 22 A C4' . 25661 1 428 . 1 1 22 22 A C5' C 13 66.091 0.26 . 1 . . . . 22 A C5' . 25661 1 429 . 1 1 22 22 A C8 C 13 140.189 0.26 . 1 . . . . 22 A C8 . 25661 1 430 . 1 1 22 22 A N1 N 15 228.347 0.2 . 1 . . . . 22 A N1 . 25661 1 431 . 1 1 22 22 A N3 N 15 213.415 0.2 . 1 . . . . 22 A N3 . 25661 1 432 . 1 1 22 22 A N7 N 15 228.181 0.2 . 1 . . . . 22 A N7 . 25661 1 433 . 1 1 22 22 A N9 N 15 169.604 0.2 . 1 . . . . 22 A N9 . 25661 1 434 . 1 1 23 23 C H1' H 1 5.369 0.04 . 1 . . . . 23 C H1' . 25661 1 435 . 1 1 23 23 C H2' H 1 4.499 0.04 . 1 . . . . 23 C H2' . 25661 1 436 . 1 1 23 23 C H3' H 1 4.550 0.04 . 1 . . . . 23 C H3' . 25661 1 437 . 1 1 23 23 C H4' H 1 4.386 0.04 . 1 . . . . 23 C H4' . 25661 1 438 . 1 1 23 23 C H5 H 1 5.095 0.04 . 1 . . . . 23 C H5 . 25661 1 439 . 1 1 23 23 C H5' H 1 4.597 0.04 . 2 . . . . 23 C H5' . 25661 1 440 . 1 1 23 23 C H5'' H 1 4.174 0.04 . 2 . . . . 23 C H5'' . 25661 1 441 . 1 1 23 23 C H6 H 1 7.113 0.04 . 1 . . . . 23 C H6 . 25661 1 442 . 1 1 23 23 C H41 H 1 8.390 0.04 . 2 . . . . 23 C H41 . 25661 1 443 . 1 1 23 23 C H42 H 1 6.154 0.04 . 2 . . . . 23 C H42 . 25661 1 444 . 1 1 23 23 C C1' C 13 92.856 0.26 . 1 . . . . 23 C C1' . 25661 1 445 . 1 1 23 23 C C2' C 13 76.276 0.26 . 1 . . . . 23 C C2' . 25661 1 446 . 1 1 23 23 C C3' C 13 73.611 0.26 . 1 . . . . 23 C C3' . 25661 1 447 . 1 1 23 23 C C4' C 13 81.733 0.26 . 1 . . . . 23 C C4' . 25661 1 448 . 1 1 23 23 C C5 C 13 97.133 0.26 . 1 . . . . 23 C C5 . 25661 1 449 . 1 1 23 23 C C5' C 13 64.007 0.26 . 1 . . . . 23 C C5' . 25661 1 450 . 1 1 23 23 C C6 C 13 138.763 0.26 . 1 . . . . 23 C C6 . 25661 1 451 . 1 1 23 23 C N1 N 15 150.514 0.2 . 1 . . . . 23 C N1 . 25661 1 452 . 1 1 23 23 C N3 N 15 200.007 0.2 . 1 . . . . 23 C N3 . 25661 1 453 . 1 1 23 23 C N4 N 15 97.082 0.2 . 1 . . . . 23 C N4 . 25661 1 454 . 1 1 24 24 G H1 H 1 12.712 0.04 . 1 . . . . 24 G H1 . 25661 1 455 . 1 1 24 24 G H1' H 1 6.156 0.04 . 1 . . . . 24 G H1' . 25661 1 456 . 1 1 24 24 G H2' H 1 4.903 0.04 . 1 . . . . 24 G H2' . 25661 1 457 . 1 1 24 24 G H3' H 1 4.271 0.04 . 1 . . . . 24 G H3' . 25661 1 458 . 1 1 24 24 G H4' H 1 4.816 0.04 . 1 . . . . 24 G H4' . 25661 1 459 . 1 1 24 24 G H5' H 1 4.468 0.04 . 1 . . . . 24 G H5' . 25661 1 460 . 1 1 24 24 G H8 H 1 8.618 0.04 . 1 . . . . 24 G H8 . 25661 1 461 . 1 1 24 24 G H21 H 1 8.440 0.04 . 2 . . . . 24 G H21 . 25661 1 462 . 1 1 24 24 G H22 H 1 6.506 0.04 . 2 . . . . 24 G H22 . 25661 1 463 . 1 1 24 24 G C1' C 13 94.340 0.26 . 1 . . . . 24 G C1' . 25661 1 464 . 1 1 24 24 G C2 C 13 156.169 0.26 . 1 . . . . 24 G C2 . 25661 1 465 . 1 1 24 24 G C2' C 13 74.742 0.26 . 1 . . . . 24 G C2' . 25661 1 466 . 1 1 24 24 G C3' C 13 75.499 0.26 . 1 . . . . 24 G C3' . 25661 1 467 . 1 1 24 24 G C4' C 13 84.580 0.26 . 1 . . . . 24 G C4' . 25661 1 468 . 1 1 24 24 G C5 C 13 119.801 0.26 . 1 . . . . 24 G C5 . 25661 1 469 . 1 1 24 24 G C5' C 13 69.660 0.26 . 1 . . . . 24 G C5' . 25661 1 470 . 1 1 24 24 G C6 C 13 162.738 0.26 . 1 . . . . 24 G C6 . 25661 1 471 . 1 1 24 24 G C8 C 13 139.234 0.26 . 1 . . . . 24 G C8 . 25661 1 472 . 1 1 24 24 G N1 N 15 146.660 0.2 . 1 . . . . 24 G N1 . 25661 1 473 . 1 1 24 24 G N2 N 15 76.370 0.2 . 1 . . . . 24 G N2 . 25661 1 474 . 1 1 24 24 G N7 N 15 234.057 0.2 . 1 . . . . 24 G N7 . 25661 1 475 . 1 1 24 24 G N9 N 15 168.679 0.2 . 1 . . . . 24 G N9 . 25661 1 476 . 1 1 25 25 C H1' H 1 5.605 0.04 . 1 . . . . 25 C H1' . 25661 1 477 . 1 1 25 25 C H2' H 1 4.797 0.04 . 1 . . . . 25 C H2' . 25661 1 478 . 1 1 25 25 C H3' H 1 4.578 0.04 . 1 . . . . 25 C H3' . 25661 1 479 . 1 1 25 25 C H4' H 1 4.480 0.04 . 1 . . . . 25 C H4' . 25661 1 480 . 1 1 25 25 C H5 H 1 5.096 0.04 . 1 . . . . 25 C H5 . 25661 1 481 . 1 1 25 25 C H5' H 1 4.593 0.04 . 2 . . . . 25 C H5' . 25661 1 482 . 1 1 25 25 C H5'' H 1 4.177 0.04 . 2 . . . . 25 C H5'' . 25661 1 483 . 1 1 25 25 C H6 H 1 7.813 0.04 . 1 . . . . 25 C H6 . 25661 1 484 . 1 1 25 25 C H41 H 1 8.193 0.04 . 2 . . . . 25 C H41 . 25661 1 485 . 1 1 25 25 C H42 H 1 6.963 0.04 . 2 . . . . 25 C H42 . 25661 1 486 . 1 1 25 25 C C1' C 13 93.535 0.26 . 1 . . . . 25 C C1' . 25661 1 487 . 1 1 25 25 C C2' C 13 75.230 0.26 . 1 . . . . 25 C C2' . 25661 1 488 . 1 1 25 25 C C3' C 13 71.694 0.26 . 1 . . . . 25 C C3' . 25661 1 489 . 1 1 25 25 C C4' C 13 81.838 0.26 . 1 . . . . 25 C C4' . 25661 1 490 . 1 1 25 25 C C5 C 13 96.770 0.26 . 1 . . . . 25 C C5 . 25661 1 491 . 1 1 25 25 C C5' C 13 64.396 0.26 . 1 . . . . 25 C C5' . 25661 1 492 . 1 1 25 25 C C6 C 13 140.809 0.26 . 1 . . . . 25 C C6 . 25661 1 493 . 1 1 25 25 C N1 N 15 151.306 0.2 . 1 . . . . 25 C N1 . 25661 1 494 . 1 1 25 25 C N3 N 15 195.827 0.2 . 1 . . . . 25 C N3 . 25661 1 495 . 1 1 25 25 C N4 N 15 98.302 0.2 . 1 . . . . 25 C N4 . 25661 1 496 . 1 1 26 26 A H1' H 1 5.898 0.04 . 1 . . . . 26 A H1' . 25661 1 497 . 1 1 26 26 A H2 H 1 7.073 0.04 . 1 . . . . 26 A H2 . 25661 1 498 . 1 1 26 26 A H2' H 1 4.747 0.04 . 1 . . . . 26 A H2' . 25661 1 499 . 1 1 26 26 A H3' H 1 4.459 0.04 . 1 . . . . 26 A H3' . 25661 1 500 . 1 1 26 26 A H4' H 1 4.529 0.04 . 1 . . . . 26 A H4' . 25661 1 501 . 1 1 26 26 A H5' H 1 4.493 0.04 . 2 . . . . 26 A H5' . 25661 1 502 . 1 1 26 26 A H5'' H 1 4.187 0.04 . 2 . . . . 26 A H5'' . 25661 1 503 . 1 1 26 26 A H8 H 1 7.728 0.04 . 1 . . . . 26 A H8 . 25661 1 504 . 1 1 26 26 A C1' C 13 93.263 0.26 . 1 . . . . 26 A C1' . 25661 1 505 . 1 1 26 26 A C2 C 13 153.222 0.26 . 1 . . . . 26 A C2 . 25661 1 506 . 1 1 26 26 A C2' C 13 75.418 0.26 . 1 . . . . 26 A C2' . 25661 1 507 . 1 1 26 26 A C3' C 13 73.054 0.26 . 1 . . . . 26 A C3' . 25661 1 508 . 1 1 26 26 A C4' C 13 81.979 0.26 . 1 . . . . 26 A C4' . 25661 1 509 . 1 1 26 26 A C5' C 13 66.217 0.26 . 1 . . . . 26 A C5' . 25661 1 510 . 1 1 26 26 A C8 C 13 138.540 0.26 . 1 . . . . 26 A C8 . 25661 1 511 . 1 1 26 26 A N1 N 15 224.969 0.2 . 1 . . . . 26 A N1 . 25661 1 512 . 1 1 26 26 A N3 N 15 214.404 0.2 . 1 . . . . 26 A N3 . 25661 1 513 . 1 1 26 26 A N7 N 15 231.967 0.2 . 1 . . . . 26 A N7 . 25661 1 514 . 1 1 26 26 A N9 N 15 170.086 0.2 . 1 . . . . 26 A N9 . 25661 1 515 . 1 1 27 27 A H1' H 1 5.168 0.04 . 1 . . . . 27 A H1' . 25661 1 516 . 1 1 27 27 A H2 H 1 7.602 0.04 . 1 . . . . 27 A H2 . 25661 1 517 . 1 1 27 27 A H2' H 1 4.467 0.04 . 1 . . . . 27 A H2' . 25661 1 518 . 1 1 27 27 A H3' H 1 4.560 0.04 . 1 . . . . 27 A H3' . 25661 1 519 . 1 1 27 27 A H4' H 1 4.408 0.04 . 1 . . . . 27 A H4' . 25661 1 520 . 1 1 27 27 A H5' H 1 4.455 0.04 . 2 . . . . 27 A H5' . 25661 1 521 . 1 1 27 27 A H5'' H 1 4.108 0.04 . 2 . . . . 27 A H5'' . 25661 1 522 . 1 1 27 27 A H8 H 1 7.530 0.04 . 1 . . . . 27 A H8 . 25661 1 523 . 1 1 27 27 A C1' C 13 92.248 0.26 . 1 . . . . 27 A C1' . 25661 1 524 . 1 1 27 27 A C2 C 13 154.082 0.26 . 1 . . . . 27 A C2 . 25661 1 525 . 1 1 27 27 A C2' C 13 75.084 0.26 . 1 . . . . 27 A C2' . 25661 1 526 . 1 1 27 27 A C3' C 13 71.925 0.26 . 1 . . . . 27 A C3' . 25661 1 527 . 1 1 27 27 A C4' C 13 81.582 0.26 . 1 . . . . 27 A C4' . 25661 1 528 . 1 1 27 27 A C5' C 13 64.149 0.26 . 1 . . . . 27 A C5' . 25661 1 529 . 1 1 27 27 A C8 C 13 137.659 0.26 . 1 . . . . 27 A C8 . 25661 1 530 . 1 1 27 27 A N1 N 15 227.149 0.2 . 1 . . . . 27 A N1 . 25661 1 531 . 1 1 27 27 A N3 N 15 212.245 0.2 . 1 . . . . 27 A N3 . 25661 1 532 . 1 1 27 27 A N7 N 15 230.166 0.2 . 1 . . . . 27 A N7 . 25661 1 533 . 1 1 27 27 A N9 N 15 169.806 0.2 . 1 . . . . 27 A N9 . 25661 1 534 . 1 1 28 28 G H1 H 1 13.099 0.04 . 1 . . . . 28 G H1 . 25661 1 535 . 1 1 28 28 G H1' H 1 5.572 0.04 . 1 . . . . 28 G H1' . 25661 1 536 . 1 1 28 28 G H2' H 1 4.461 0.04 . 1 . . . . 28 G H2' . 25661 1 537 . 1 1 28 28 G H3' H 1 4.578 0.04 . 1 . . . . 28 G H3' . 25661 1 538 . 1 1 28 28 G H4' H 1 4.415 0.04 . 1 . . . . 28 G H4' . 25661 1 539 . 1 1 28 28 G H5' H 1 4.490 0.04 . 2 . . . . 28 G H5' . 25661 1 540 . 1 1 28 28 G H5'' H 1 4.021 0.04 . 2 . . . . 28 G H5'' . 25661 1 541 . 1 1 28 28 G H8 H 1 7.026 0.04 . 1 . . . . 28 G H8 . 25661 1 542 . 1 1 28 28 G C1' C 13 92.480 0.26 . 1 . . . . 28 G C1' . 25661 1 543 . 1 1 28 28 G C2 C 13 156.541 0.26 . 1 . . . . 28 G C2 . 25661 1 544 . 1 1 28 28 G C2' C 13 75.127 0.26 . 1 . . . . 28 G C2' . 25661 1 545 . 1 1 28 28 G C3' C 13 72.417 0.26 . 1 . . . . 28 G C3' . 25661 1 546 . 1 1 28 28 G C4' C 13 81.490 0.26 . 1 . . . . 28 G C4' . 25661 1 547 . 1 1 28 28 G C5 C 13 118.698 0.26 . 1 . . . . 28 G C5 . 25661 1 548 . 1 1 28 28 G C5' C 13 64.384 0.26 . 1 . . . . 28 G C5' . 25661 1 549 . 1 1 28 28 G C6 C 13 161.130 0.26 . 1 . . . . 28 G C6 . 25661 1 550 . 1 1 28 28 G C8 C 13 135.205 0.26 . 1 . . . . 28 G C8 . 25661 1 551 . 1 1 28 28 G N1 N 15 148.289 0.2 . 1 . . . . 28 G N1 . 25661 1 552 . 1 1 28 28 G N7 N 15 233.029 0.2 . 1 . . . . 28 G N7 . 25661 1 553 . 1 1 28 28 G N9 N 15 169.006 0.2 . 1 . . . . 28 G N9 . 25661 1 554 . 1 1 29 29 G H1 H 1 13.494 0.04 . 1 . . . . 29 G H1 . 25661 1 555 . 1 1 29 29 G H1' H 1 5.776 0.04 . 1 . . . . 29 G H1' . 25661 1 556 . 1 1 29 29 G H2' H 1 4.465 0.04 . 1 . . . . 29 G H2' . 25661 1 557 . 1 1 29 29 G H3' H 1 4.607 0.04 . 1 . . . . 29 G H3' . 25661 1 558 . 1 1 29 29 G H4' H 1 4.443 0.04 . 1 . . . . 29 G H4' . 25661 1 559 . 1 1 29 29 G H5' H 1 4.535 0.04 . 2 . . . . 29 G H5' . 25661 1 560 . 1 1 29 29 G H5'' H 1 4.103 0.04 . 2 . . . . 29 G H5'' . 25661 1 561 . 1 1 29 29 G H8 H 1 7.538 0.04 . 1 . . . . 29 G H8 . 25661 1 562 . 1 1 29 29 G C1' C 13 92.294 0.26 . 1 . . . . 29 G C1' . 25661 1 563 . 1 1 29 29 G C2 C 13 157.082 0.26 . 1 . . . . 29 G C2 . 25661 1 564 . 1 1 29 29 G C2' C 13 75.172 0.26 . 1 . . . . 29 G C2' . 25661 1 565 . 1 1 29 29 G C3' C 13 72.021 0.26 . 1 . . . . 29 G C3' . 25661 1 566 . 1 1 29 29 G C4' C 13 81.669 0.26 . 1 . . . . 29 G C4' . 25661 1 567 . 1 1 29 29 G C5 C 13 118.290 0.26 . 1 . . . . 29 G C5 . 25661 1 568 . 1 1 29 29 G C5' C 13 64.328 0.26 . 1 . . . . 29 G C5' . 25661 1 569 . 1 1 29 29 G C6 C 13 161.227 0.26 . 1 . . . . 29 G C6 . 25661 1 570 . 1 1 29 29 G C8 C 13 135.655 0.26 . 1 . . . . 29 G C8 . 25661 1 571 . 1 1 29 29 G N1 N 15 148.334 0.2 . 1 . . . . 29 G N1 . 25661 1 572 . 1 1 29 29 G N7 N 15 233.595 0.2 . 1 . . . . 29 G N7 . 25661 1 573 . 1 1 29 29 G N9 N 15 169.717 0.2 . 1 . . . . 29 G N9 . 25661 1 574 . 1 1 30 30 C H1' H 1 5.435 0.04 . 1 . . . . 30 C H1' . 25661 1 575 . 1 1 30 30 C H2' H 1 4.300 0.04 . 1 . . . . 30 C H2' . 25661 1 576 . 1 1 30 30 C H3' H 1 4.388 0.04 . 1 . . . . 30 C H3' . 25661 1 577 . 1 1 30 30 C H4' H 1 4.394 0.04 . 1 . . . . 30 C H4' . 25661 1 578 . 1 1 30 30 C H5 H 1 5.216 0.04 . 1 . . . . 30 C H5 . 25661 1 579 . 1 1 30 30 C H5' H 1 4.522 0.04 . 2 . . . . 30 C H5' . 25661 1 580 . 1 1 30 30 C H5'' H 1 4.046 0.04 . 2 . . . . 30 C H5'' . 25661 1 581 . 1 1 30 30 C H6 H 1 7.562 0.04 . 1 . . . . 30 C H6 . 25661 1 582 . 1 1 30 30 C H41 H 1 8.289 0.04 . 2 . . . . 30 C H41 . 25661 1 583 . 1 1 30 30 C H42 H 1 6.766 0.04 . 2 . . . . 30 C H42 . 25661 1 584 . 1 1 30 30 C C1' C 13 93.697 0.26 . 1 . . . . 30 C C1' . 25661 1 585 . 1 1 30 30 C C2' C 13 75.415 0.26 . 1 . . . . 30 C C2' . 25661 1 586 . 1 1 30 30 C C3' C 13 72.014 0.26 . 1 . . . . 30 C C3' . 25661 1 587 . 1 1 30 30 C C4' C 13 81.567 0.26 . 1 . . . . 30 C C4' . 25661 1 588 . 1 1 30 30 C C5 C 13 97.171 0.26 . 1 . . . . 30 C C5 . 25661 1 589 . 1 1 30 30 C C5' C 13 64.203 0.26 . 1 . . . . 30 C C5' . 25661 1 590 . 1 1 30 30 C C6 C 13 140.380 0.26 . 1 . . . . 30 C C6 . 25661 1 591 . 1 1 30 30 C N1 N 15 150.530 0.2 . 1 . . . . 30 C N1 . 25661 1 592 . 1 1 30 30 C N3 N 15 197.115 0.2 . 1 . . . . 30 C N3 . 25661 1 593 . 1 1 30 30 C N4 N 15 99.068 0.2 . 1 . . . . 30 C N4 . 25661 1 594 . 1 1 31 31 U H1' H 1 5.493 0.04 . 1 . . . . 31 U H1' . 25661 1 595 . 1 1 31 31 U H2' H 1 4.695 0.04 . 1 . . . . 31 U H2' . 25661 1 596 . 1 1 31 31 U H3 H 1 13.265 0.04 . 1 . . . . 31 U H3 . 25661 1 597 . 1 1 31 31 U H3' H 1 4.554 0.04 . 1 . . . . 31 U H3' . 25661 1 598 . 1 1 31 31 U H4' H 1 4.408 0.04 . 1 . . . . 31 U H4' . 25661 1 599 . 1 1 31 31 U H5 H 1 5.363 0.04 . 1 . . . . 31 U H5 . 25661 1 600 . 1 1 31 31 U H5' H 1 4.513 0.04 . 2 . . . . 31 U H5' . 25661 1 601 . 1 1 31 31 U H5'' H 1 4.065 0.04 . 2 . . . . 31 U H5'' . 25661 1 602 . 1 1 31 31 U H6 H 1 7.796 0.04 . 1 . . . . 31 U H6 . 25661 1 603 . 1 1 31 31 U C1' C 13 93.421 0.26 . 1 . . . . 31 U C1' . 25661 1 604 . 1 1 31 31 U C2 C 13 152.515 0.26 . 1 . . . . 31 U C2 . 25661 1 605 . 1 1 31 31 U C2' C 13 75.040 0.26 . 1 . . . . 31 U C2' . 25661 1 606 . 1 1 31 31 U C3' C 13 72.316 0.26 . 1 . . . . 31 U C3' . 25661 1 607 . 1 1 31 31 U C4 C 13 169.302 0.26 . 1 . . . . 31 U C4 . 25661 1 608 . 1 1 31 31 U C4' C 13 81.850 0.26 . 1 . . . . 31 U C4' . 25661 1 609 . 1 1 31 31 U C5 C 13 103.551 0.26 . 1 . . . . 31 U C5 . 25661 1 610 . 1 1 31 31 U C5' C 13 64.520 0.26 . 1 . . . . 31 U C5' . 25661 1 611 . 1 1 31 31 U C6 C 13 141.487 0.26 . 1 . . . . 31 U C6 . 25661 1 612 . 1 1 31 31 U N1 N 15 145.573 0.2 . 1 . . . . 31 U N1 . 25661 1 613 . 1 1 31 31 U N3 N 15 161.594 0.2 . 1 . . . . 31 U N3 . 25661 1 614 . 1 1 32 32 G H1 H 1 12.728 0.04 . 1 . . . . 32 G H1 . 25661 1 615 . 1 1 32 32 G H1' H 1 5.744 0.04 . 1 . . . . 32 G H1' . 25661 1 616 . 1 1 32 32 G H2' H 1 4.635 0.04 . 1 . . . . 32 G H2' . 25661 1 617 . 1 1 32 32 G H3' H 1 4.440 0.04 . 1 . . . . 32 G H3' . 25661 1 618 . 1 1 32 32 G H4' H 1 4.473 0.04 . 1 . . . . 32 G H4' . 25661 1 619 . 1 1 32 32 G H5' H 1 4.510 0.04 . 2 . . . . 32 G H5' . 25661 1 620 . 1 1 32 32 G H5'' H 1 4.115 0.04 . 2 . . . . 32 G H5'' . 25661 1 621 . 1 1 32 32 G H8 H 1 7.632 0.04 . 1 . . . . 32 G H8 . 25661 1 622 . 1 1 32 32 G H21 H 1 7.832 0.04 . 2 . . . . 32 G H21 . 25661 1 623 . 1 1 32 32 G H22 H 1 6.000 0.04 . 2 . . . . 32 G H22 . 25661 1 624 . 1 1 32 32 G C1' C 13 93.004 0.26 . 1 . . . . 32 G C1' . 25661 1 625 . 1 1 32 32 G C2 C 13 156.159 0.26 . 1 . . . . 32 G C2 . 25661 1 626 . 1 1 32 32 G C2' C 13 75.073 0.26 . 1 . . . . 32 G C2' . 25661 1 627 . 1 1 32 32 G C3' C 13 72.611 0.26 . 1 . . . . 32 G C3' . 25661 1 628 . 1 1 32 32 G C4' C 13 81.774 0.26 . 1 . . . . 32 G C4' . 25661 1 629 . 1 1 32 32 G C5 C 13 118.628 0.26 . 1 . . . . 32 G C5 . 25661 1 630 . 1 1 32 32 G C5' C 13 65.174 0.26 . 1 . . . . 32 G C5' . 25661 1 631 . 1 1 32 32 G C6 C 13 161.354 0.26 . 1 . . . . 32 G C6 . 25661 1 632 . 1 1 32 32 G C8 C 13 136.012 0.26 . 1 . . . . 32 G C8 . 25661 1 633 . 1 1 32 32 G N1 N 15 147.796 0.2 . 1 . . . . 32 G N1 . 25661 1 634 . 1 1 32 32 G N2 N 15 75.069 0.2 . 1 . . . . 32 G N2 . 25661 1 635 . 1 1 32 32 G N7 N 15 236.163 0.2 . 1 . . . . 32 G N7 . 25661 1 636 . 1 1 32 32 G N9 N 15 170.193 0.2 . 1 . . . . 32 G N9 . 25661 1 637 . 1 1 33 33 U H1' H 1 5.419 0.04 . 1 . . . . 33 U H1' . 25661 1 638 . 1 1 33 33 U H2' H 1 4.023 0.04 . 1 . . . . 33 U H2' . 25661 1 639 . 1 1 33 33 U H3 H 1 12.214 0.04 . 1 . . . . 33 U H3 . 25661 1 640 . 1 1 33 33 U H3' H 1 4.497 0.04 . 1 . . . . 33 U H3' . 25661 1 641 . 1 1 33 33 U H4' H 1 4.350 0.04 . 1 . . . . 33 U H4' . 25661 1 642 . 1 1 33 33 U H5 H 1 5.421 0.04 . 1 . . . . 33 U H5 . 25661 1 643 . 1 1 33 33 U H5' H 1 4.525 0.04 . 2 . . . . 33 U H5' . 25661 1 644 . 1 1 33 33 U H5'' H 1 4.040 0.04 . 2 . . . . 33 U H5'' . 25661 1 645 . 1 1 33 33 U H6 H 1 7.779 0.04 . 1 . . . . 33 U H6 . 25661 1 646 . 1 1 33 33 U C1' C 13 94.189 0.26 . 1 . . . . 33 U C1' . 25661 1 647 . 1 1 33 33 U C2 C 13 154.611 0.26 . 1 . . . . 33 U C2 . 25661 1 648 . 1 1 33 33 U C2' C 13 75.558 0.26 . 1 . . . . 33 U C2' . 25661 1 649 . 1 1 33 33 U C3' C 13 71.911 0.26 . 1 . . . . 33 U C3' . 25661 1 650 . 1 1 33 33 U C4 C 13 166.262 0.26 . 1 . . . . 33 U C4 . 25661 1 651 . 1 1 33 33 U C4' C 13 82.484 0.26 . 1 . . . . 33 U C4' . 25661 1 652 . 1 1 33 33 U C5 C 13 103.661 0.26 . 1 . . . . 33 U C5 . 25661 1 653 . 1 1 33 33 U C5' C 13 63.933 0.26 . 1 . . . . 33 U C5' . 25661 1 654 . 1 1 33 33 U C6 C 13 140.611 0.26 . 1 . . . . 33 U C6 . 25661 1 655 . 1 1 33 33 U N1 N 15 145.591 0.2 . 1 . . . . 33 U N1 . 25661 1 656 . 1 1 33 33 U N3 N 15 158.899 0.2 . 1 . . . . 33 U N3 . 25661 1 657 . 1 1 34 34 C H1' H 1 6.169 0.04 . 1 . . . . 34 C H1' . 25661 1 658 . 1 1 34 34 C H2' H 1 4.652 0.04 . 1 . . . . 34 C H2' . 25661 1 659 . 1 1 34 34 C H3' H 1 5.000 0.04 . 1 . . . . 34 C H3' . 25661 1 660 . 1 1 34 34 C H4' H 1 4.350 0.04 . 1 . . . . 34 C H4' . 25661 1 661 . 1 1 34 34 C H5 H 1 5.639 0.04 . 1 . . . . 34 C H5 . 25661 1 662 . 1 1 34 34 C H5' H 1 4.556 0.04 . 2 . . . . 34 C H5' . 25661 1 663 . 1 1 34 34 C H5'' H 1 4.079 0.04 . 2 . . . . 34 C H5'' . 25661 1 664 . 1 1 34 34 C H6 H 1 7.528 0.04 . 1 . . . . 34 C H6 . 25661 1 665 . 1 1 34 34 C H41 H 1 8.569 0.04 . 2 . . . . 34 C H41 . 25661 1 666 . 1 1 34 34 C H42 H 1 6.972 0.04 . 2 . . . . 34 C H42 . 25661 1 667 . 1 1 34 34 C C1' C 13 91.413 0.26 . 1 . . . . 34 C C1' . 25661 1 668 . 1 1 34 34 C C2' C 13 84.850 0.26 . 1 . . . . 34 C C2' . 25661 1 669 . 1 1 34 34 C C3' C 13 77.819 0.26 . 1 . . . . 34 C C3' . 25661 1 670 . 1 1 34 34 C C4' C 13 85.193 0.26 . 1 . . . . 34 C C4' . 25661 1 671 . 1 1 34 34 C C5 C 13 98.682 0.26 . 1 . . . . 34 C C5 . 25661 1 672 . 1 1 34 34 C C5' C 13 65.602 0.26 . 1 . . . . 34 C C5' . 25661 1 673 . 1 1 34 34 C C6 C 13 143.008 0.26 . 1 . . . . 34 C C6 . 25661 1 674 . 1 1 34 34 C N1 N 15 150.801 0.2 . 1 . . . . 34 C N1 . 25661 1 675 . 1 1 34 34 C N3 N 15 196.212 0.2 . 1 . . . . 34 C N3 . 25661 1 676 . 1 1 34 34 C N4 N 15 98.799 0.2 . 1 . . . . 34 C N4 . 25661 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25661 _Assigned_chem_shift_list.ID 2 _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 $chemical_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 3 '2D 1H-15N HSQC' . . . 25661 2 4 '2D 1H-13C HSQC aliphatic' . . . 25661 2 5 '2D 1H-13C HSQC aromatic' . . . 25661 2 34 '2D 1H-15N 2bond-HSQC' . . . 25661 2 39 '2D HCCH-COSY' . . . 25661 2 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 1 $CARA . . 25661 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 . 3 3 1 1 GTP H1 H 1 12.818 0.04 . 1 . . . . 1 GTP H1 . 25661 2 2 . 3 3 1 1 GTP H1' H 1 5.585 0.04 . 1 . . . . 1 GTP H1' . 25661 2 3 . 3 3 1 1 GTP H2' H 1 4.984 0.04 . 1 . . . . 1 GTP H2' . 25661 2 4 . 3 3 1 1 GTP H3' H 1 4.786 0.04 . 1 . . . . 1 GTP H3' . 25661 2 5 . 3 3 1 1 GTP H4' H 1 4.260 0.04 . 1 . . . . 1 GTP H4' . 25661 2 6 . 3 3 1 1 GTP H8 H 1 7.536 0.04 . 1 . . . . 1 GTP H8 . 25661 2 7 . 3 3 1 1 GTP H21 H 1 9.171 0.04 . 2 . . . . 1 GTP H21 . 25661 2 8 . 3 3 1 1 GTP H22 H 1 8.053 0.04 . 2 . . . . 1 GTP H22 . 25661 2 9 . 3 3 1 1 GTP C1' C 13 90.508 0.26 . 1 . . . . 1 GTP C1' . 25661 2 10 . 3 3 1 1 GTP C2' C 13 75.873 0.26 . 1 . . . . 1 GTP C2' . 25661 2 11 . 3 3 1 1 GTP C3' C 13 72.349 0.26 . 1 . . . . 1 GTP C3' . 25661 2 12 . 3 3 1 1 GTP C4' C 13 84.334 0.26 . 1 . . . . 1 GTP C4' . 25661 2 13 . 3 3 1 1 GTP C5' C 13 67.094 0.26 . 1 . . . . 1 GTP C5' . 25661 2 14 . 3 3 1 1 GTP C8 C 13 139.235 0.26 . 1 . . . . 1 GTP C8 . 25661 2 15 . 3 3 1 1 GTP N1 N 15 146.670 0.2 . 1 . . . . 1 GTP N1 . 25661 2 16 . 3 3 1 1 GTP N2 N 15 80.808 0.2 . 1 . . . . 1 GTP N2 . 25661 2 17 . 3 3 1 1 GTP N3 N 15 163.551 0.2 . 1 . . . . 1 GTP N3 . 25661 2 18 . 3 3 1 1 GTP N7 N 15 232.174 0.2 . 1 . . . . 1 GTP N7 . 25661 2 19 . 3 3 1 1 GTP N9 N 15 172.234 0.2 . 1 . . . . 1 GTP N9 . 25661 2 20 . 3 3 1 1 GTP H5 H 1 4.214 0.04 . 1 . . . . 1 GTP Q5 . 25661 2 stop_ save_