################################### # 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 35022 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _Assigned_chem_shift_list.Chem_shift_31P_err 0.01 _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' . . . 35022 1 2 '2D 1H-13C HSQC' . . . 35022 1 3 '2D 1H-13C HSQC' . . . 35022 1 4 '2D 1H-15N HSQC' . . . 35022 1 5 '2D 1H-15N HSQC' . . . 35022 1 6 '3D qHCP' . . . 35022 1 7 '2D qHCP' . . . 35022 1 8 '2D P-FIDS' . . . 35022 1 9 '3D HCC-TOCSY-CCH-E.COSY' . . . 35022 1 10 '2D HNN-COSY' . . . 35022 1 11 '2D gamma HCCH' . . . 35022 1 12 '2D gamma HCNCH' . . . 35022 1 13 '2D gamma HCP' . . . 35022 1 14 '2D 1H-13C HSQC' . . . 35022 1 15 '2D 1H-15N HSQC' . . . 35022 1 16 '2D HCN' . . . 35022 1 17 '3D forward directed HCCH-TOCSY' . . . 35022 1 18 '3D HCP' . . . 35022 1 19 '2D 1H-1H NOESY' . . . 35022 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 5.823 0.01 . 1 . . . . A 1 G H1' . 35022 1 2 . 1 . 1 1 1 G H2' H 1 4.938 0.01 . 1 . . . . A 1 G H2' . 35022 1 3 . 1 . 1 1 1 G H3' H 1 4.746 0.01 . 1 . . . . A 1 G H3' . 35022 1 4 . 1 . 1 1 1 G H4' H 1 4.541 0.01 . 1 . . . . A 1 G H4' . 35022 1 5 . 1 . 1 1 1 G H5' H 1 4.435 0.01 . . . . . . A 1 G H5' . 35022 1 6 . 1 . 1 1 1 G H8 H 1 8.156 0.01 . 1 . . . . A 1 G H8 . 35022 1 7 . 1 . 1 1 1 G C1' C 13 92.108 0.05 . 1 . . . . A 1 G C1' . 35022 1 8 . 1 . 1 1 1 G C2' C 13 75.125 0.05 . 1 . . . . A 1 G C2' . 35022 1 9 . 1 . 1 1 1 G C3' C 13 74.487 0.05 . 1 . . . . A 1 G C3' . 35022 1 10 . 1 . 1 1 1 G C4' C 13 83.645 0.05 . 1 . . . . A 1 G C4' . 35022 1 11 . 1 . 1 1 1 G C5' C 13 67.030 0.05 . 1 . . . . A 1 G C5' . 35022 1 12 . 1 . 1 1 1 G C8 C 13 139.169 0.05 . 1 . . . . A 1 G C8 . 35022 1 13 . 1 . 1 1 1 G N1 N 15 133.7 0.05 . 1 . . . . A 1 G N1 . 35022 1 14 . 1 . 1 1 1 G N9 N 15 167.0 0.05 . 1 . . . . A 1 G N9 . 35022 1 15 . 1 . 1 1 1 G P P 31 -0.14 0.01 . 1 . . . . A 1 G P . 35022 1 16 . 1 . 1 2 2 G H1 H 1 13.31 0.01 . 1 . . . . A 2 G H1 . 35022 1 17 . 1 . 1 2 2 G H1' H 1 5.913 0.01 . 1 . . . . A 2 G H1' . 35022 1 18 . 1 . 1 2 2 G H2' H 1 4.557 0.01 . 1 . . . . A 2 G H2' . 35022 1 19 . 1 . 1 2 2 G H3' H 1 4.626 0.01 . 1 . . . . A 2 G H3' . 35022 1 20 . 1 . 1 2 2 G H4' H 1 4.559 0.01 . 1 . . . . A 2 G H4' . 35022 1 21 . 1 . 1 2 2 G H5' H 1 4.551 0.01 . . . . . . A 2 G H5' . 35022 1 22 . 1 . 1 2 2 G H5'' H 1 4.248 0.01 . . . . . . A 2 G H5'' . 35022 1 23 . 1 . 1 2 2 G H8 H 1 7.597 0.01 . 1 . . . . A 2 G H8 . 35022 1 24 . 1 . 1 2 2 G C1' C 13 93.060 0.05 . 1 . . . . A 2 G C1' . 35022 1 25 . 1 . 1 2 2 G C2' C 13 75.439 0.05 . 1 . . . . A 2 G C2' . 35022 1 26 . 1 . 1 2 2 G C3' C 13 73.089 0.05 . 1 . . . . A 2 G C3' . 35022 1 27 . 1 . 1 2 2 G C4' C 13 82.441 0.05 . 1 . . . . A 2 G C4' . 35022 1 28 . 1 . 1 2 2 G C5' C 13 65.815 0.05 . 1 . . . . A 2 G C5' . 35022 1 29 . 1 . 1 2 2 G C8 C 13 136.734 0.05 . 1 . . . . A 2 G C8 . 35022 1 30 . 1 . 1 2 2 G N1 N 15 148.7 0.05 . 1 . . . . A 2 G N1 . 35022 1 31 . 1 . 1 2 2 G N9 N 15 169.5 0.05 . 1 . . . . A 2 G N9 . 35022 1 32 . 1 . 1 2 2 G P P 31 -0.72 0.01 . 1 . . . . A 2 G P . 35022 1 33 . 1 . 1 3 3 C H1' H 1 5.534 0.01 . 1 . . . . A 3 C H1' . 35022 1 34 . 1 . 1 3 3 C H2' H 1 4.497 0.01 . 1 . . . . A 3 C H2' . 35022 1 35 . 1 . 1 3 3 C H3' H 1 4.577 0.01 . 1 . . . . A 3 C H3' . 35022 1 36 . 1 . 1 3 3 C H4' H 1 4.465 0.01 . 1 . . . . A 3 C H4' . 35022 1 37 . 1 . 1 3 3 C H5 H 1 5.314 0.01 . 1 . . . . A 3 C H5 . 35022 1 38 . 1 . 1 3 3 C H5' H 1 4.607 0.01 . . . . . . A 3 C H5' . 35022 1 39 . 1 . 1 3 3 C H5'' H 1 4.144 0.01 . . . . . . A 3 C H5'' . 35022 1 40 . 1 . 1 3 3 C H6 H 1 7.726 0.01 . 1 . . . . A 3 C H6 . 35022 1 41 . 1 . 1 3 3 C C1' C 13 93.845 0.05 . 1 . . . . A 3 C C1' . 35022 1 42 . 1 . 1 3 3 C C2' C 13 75.441 0.05 . 1 . . . . A 3 C C2' . 35022 1 43 . 1 . 1 3 3 C C3' C 13 72.247 0.05 . 1 . . . . A 3 C C3' . 35022 1 44 . 1 . 1 3 3 C C4' C 13 81.891 0.05 . 1 . . . . A 3 C C4' . 35022 1 45 . 1 . 1 3 3 C C5 C 13 97.510 0.05 . 1 . . . . A 3 C C5 . 35022 1 46 . 1 . 1 3 3 C C5' C 13 64.552 0.05 . 1 . . . . A 3 C C5' . 35022 1 47 . 1 . 1 3 3 C C6 C 13 141.641 0.05 . 1 . . . . A 3 C C6 . 35022 1 48 . 1 . 1 3 3 C N1 N 15 150.8 0.05 . 1 . . . . A 3 C N1 . 35022 1 49 . 1 . 1 3 3 C N3 N 15 196.6 0.05 . 1 . . . . A 3 C N3 . 35022 1 50 . 1 . 1 3 3 C P P 31 -1.14 0.01 . 1 . . . . A 3 C P . 35022 1 51 . 1 . 1 4 4 A H1' H 1 5.967 0.01 . 1 . . . . A 4 A H1' . 35022 1 52 . 1 . 1 4 4 A H2 H 1 7.395 0.01 . 1 . . . . A 4 A H2 . 35022 1 53 . 1 . 1 4 4 A H2' H 1 4.493 0.01 . 1 . . . . A 4 A H2' . 35022 1 54 . 1 . 1 4 4 A H3' H 1 4.680 0.01 . 1 . . . . A 4 A H3' . 35022 1 55 . 1 . 1 4 4 A H4' H 1 4.496 0.01 . 1 . . . . A 4 A H4' . 35022 1 56 . 1 . 1 4 4 A H5' H 1 4.588 0.01 . . . . . . A 4 A H5' . 35022 1 57 . 1 . 1 4 4 A H5'' H 1 4.158 0.01 . . . . . . A 4 A H5'' . 35022 1 58 . 1 . 1 4 4 A H8 H 1 8.044 0.01 . 1 . . . . A 4 A H8 . 35022 1 59 . 1 . 1 4 4 A C1' C 13 93.000 0.05 . 1 . . . . A 4 A C1' . 35022 1 60 . 1 . 1 4 4 A C2 C 13 153.292 0.05 . 1 . . . . A 4 A C2 . 35022 1 61 . 1 . 1 4 4 A C2' C 13 75.819 0.05 . 1 . . . . A 4 A C2' . 35022 1 62 . 1 . 1 4 4 A C3' C 13 72.782 0.05 . 1 . . . . A 4 A C3' . 35022 1 63 . 1 . 1 4 4 A C4' C 13 82.038 0.05 . 1 . . . . A 4 A C4' . 35022 1 64 . 1 . 1 4 4 A C5' C 13 65.000 0.05 . 1 . . . . A 4 A C5' . 35022 1 65 . 1 . 1 4 4 A C8 C 13 139.456 0.05 . 1 . . . . A 4 A C8 . 35022 1 66 . 1 . 1 4 4 A N1 N 15 221.9 0.05 . 1 . . . . A 4 A N1 . 35022 1 67 . 1 . 1 4 4 A N9 N 15 170.9 0.05 . 1 . . . . A 4 A N9 . 35022 1 68 . 1 . 1 4 4 A P P 31 -0.81 0.01 . 1 . . . . A 4 A P . 35022 1 69 . 1 . 1 5 5 C H1' H 1 5.382 0.01 . 1 . . . . A 5 C H1' . 35022 1 70 . 1 . 1 5 5 C H2' H 1 4.348 0.01 . 1 . . . . A 5 C H2' . 35022 1 71 . 1 . 1 5 5 C H3' H 1 4.286 0.01 . 1 . . . . A 5 C H3' . 35022 1 72 . 1 . 1 5 5 C H4' H 1 4.369 0.01 . 1 . . . . A 5 C H4' . 35022 1 73 . 1 . 1 5 5 C H5 H 1 5.102 0.01 . 1 . . . . A 5 C H5 . 35022 1 74 . 1 . 1 5 5 C H5' H 1 4.471 0.01 . . . . . . A 5 C H5' . 35022 1 75 . 1 . 1 5 5 C H5'' H 1 4.064 0.01 . . . . . . A 5 C H5'' . 35022 1 76 . 1 . 1 5 5 C H6 H 1 7.240 0.01 . 1 . . . . A 5 C H6 . 35022 1 77 . 1 . 1 5 5 C C1' C 13 93.811 0.05 . 1 . . . . A 5 C C1' . 35022 1 78 . 1 . 1 5 5 C C2' C 13 75.845 0.05 . 1 . . . . A 5 C C2' . 35022 1 79 . 1 . 1 5 5 C C3' C 13 72.424 0.05 . 1 . . . . A 5 C C3' . 35022 1 80 . 1 . 1 5 5 C C4' C 13 81.958 0.05 . 1 . . . . A 5 C C4' . 35022 1 81 . 1 . 1 5 5 C C5 C 13 97.648 0.05 . 1 . . . . A 5 C C5 . 35022 1 82 . 1 . 1 5 5 C C5' C 13 65.031 0.05 . 1 . . . . A 5 C C5' . 35022 1 83 . 1 . 1 5 5 C C6 C 13 139.840 0.05 . 1 . . . . A 5 C C6 . 35022 1 84 . 1 . 1 5 5 C N1 N 15 150.3 0.05 . 1 . . . . A 5 C N1 . 35022 1 85 . 1 . 1 5 5 C N3 N 15 195.2 0.05 . 1 . . . . A 5 C N3 . 35022 1 86 . 1 . 1 5 5 C P P 31 -0.91 0.01 . 1 . . . . A 5 C P . 35022 1 87 . 1 . 1 6 6 G H1' H 1 5.672 0.01 . 1 . . . . A 6 G H1' . 35022 1 88 . 1 . 1 6 6 G H2' H 1 4.534 0.01 . 1 . . . . A 6 G H2' . 35022 1 89 . 1 . 1 6 6 G H3' H 1 4.641 0.01 . 1 . . . . A 6 G H3' . 35022 1 90 . 1 . 1 6 6 G H4' H 1 4.396 0.01 . 1 . . . . A 6 G H4' . 35022 1 91 . 1 . 1 6 6 G H5' H 1 4.377 0.01 . . . . . . A 6 G H5' . 35022 1 92 . 1 . 1 6 6 G H5'' H 1 4.088 0.01 . . . . . . A 6 G H5'' . 35022 1 93 . 1 . 1 6 6 G H8 H 1 7.632 0.01 . 1 . . . . A 6 G H8 . 35022 1 94 . 1 . 1 6 6 G C1' C 13 92.179 0.05 . 1 . . . . A 6 G C1' . 35022 1 95 . 1 . 1 6 6 G C2' C 13 76.171 0.05 . 1 . . . . A 6 G C2' . 35022 1 96 . 1 . 1 6 6 G C3' C 13 74.209 0.05 . 1 . . . . A 6 G C3' . 35022 1 97 . 1 . 1 6 6 G C4' C 13 82.811 0.05 . 1 . . . . A 6 G C4' . 35022 1 98 . 1 . 1 6 6 G C5' C 13 65.470 0.05 . 1 . . . . A 6 G C5' . 35022 1 99 . 1 . 1 6 6 G C8 C 13 136.771 0.05 . 1 . . . . A 6 G C8 . 35022 1 100 . 1 . 1 6 6 G N9 N 15 169.6 0.05 . 1 . . . . A 6 G N9 . 35022 1 101 . 1 . 1 6 6 G P P 31 -0.84 0.01 . 1 . . . . A 6 G P . 35022 1 102 . 1 . 1 7 7 C H1' H 1 5.599 0.01 . 1 . . . . A 7 C H1' . 35022 1 103 . 1 . 1 7 7 C H2' H 1 4.334 0.01 . 1 . . . . A 7 C H2' . 35022 1 104 . 1 . 1 7 7 C H3' H 1 4.265 0.01 . 1 . . . . A 7 C H3' . 35022 1 105 . 1 . 1 7 7 C H4' H 1 4.094 0.01 . 1 . . . . A 7 C H4' . 35022 1 106 . 1 . 1 7 7 C H5 H 1 5.643 0.01 . 1 . . . . A 7 C H5 . 35022 1 107 . 1 . 1 7 7 C H5' H 1 4.131 0.01 . . . . . . A 7 C H5' . 35022 1 108 . 1 . 1 7 7 C H5'' H 1 3.937 0.01 . . . . . . A 7 C H5'' . 35022 1 109 . 1 . 1 7 7 C H6 H 1 7.735 0.01 . 1 . . . . A 7 C H6 . 35022 1 110 . 1 . 1 7 7 C C1' C 13 91.843 0.05 . 1 . . . . A 7 C C1' . 35022 1 111 . 1 . 1 7 7 C C2' C 13 76.065 0.05 . 1 . . . . A 7 C C2' . 35022 1 112 . 1 . 1 7 7 C C3' C 13 75.312 0.05 . 1 . . . . A 7 C C3' . 35022 1 113 . 1 . 1 7 7 C C4' C 13 83.757 0.05 . 1 . . . . A 7 C C4' . 35022 1 114 . 1 . 1 7 7 C C5 C 13 98.190 0.05 . 1 . . . . A 7 C C5 . 35022 1 115 . 1 . 1 7 7 C C5' C 13 66.233 0.05 . 1 . . . . A 7 C C5' . 35022 1 116 . 1 . 1 7 7 C C6 C 13 143.473 0.05 . 1 . . . . A 7 C C6 . 35022 1 117 . 1 . 1 7 7 C N1 N 15 152.0 0.05 . 1 . . . . A 7 C N1 . 35022 1 118 . 1 . 1 7 7 C P P 31 0.17 0.01 . 1 . . . . A 7 C P . 35022 1 119 . 1 . 1 8 8 A H1' H 1 5.639 0.01 . 1 . . . . A 8 A H1' . 35022 1 120 . 1 . 1 8 8 A H2 H 1 8.071 0.01 . 1 . . . . A 8 A H2 . 35022 1 121 . 1 . 1 8 8 A H2' H 1 4.382 0.01 . 1 . . . . A 8 A H2' . 35022 1 122 . 1 . 1 8 8 A H3' H 1 4.564 0.01 . 1 . . . . A 8 A H3' . 35022 1 123 . 1 . 1 8 8 A H4' H 1 4.224 0.01 . 1 . . . . A 8 A H4' . 35022 1 124 . 1 . 1 8 8 A H5' H 1 3.868 0.01 . . . . . . A 8 A H5' . 35022 1 125 . 1 . 1 8 8 A H5'' H 1 3.761 0.01 . . . . . . A 8 A H5'' . 35022 1 126 . 1 . 1 8 8 A H8 H 1 8.026 0.01 . 1 . . . . A 8 A H8 . 35022 1 127 . 1 . 1 8 8 A C1' C 13 91.516 0.05 . 1 . . . . A 8 A C1' . 35022 1 128 . 1 . 1 8 8 A C2 C 13 155.211 0.05 . 1 . . . . A 8 A C2 . 35022 1 129 . 1 . 1 8 8 A C2' C 13 77.054 0.05 . 1 . . . . A 8 A C2' . 35022 1 130 . 1 . 1 8 8 A C3' C 13 72.467 0.05 . 1 . . . . A 8 A C3' . 35022 1 131 . 1 . 1 8 8 A C4' C 13 84.111 0.05 . 1 . . . . A 8 A C4' . 35022 1 132 . 1 . 1 8 8 A C5' C 13 66.633 0.05 . 1 . . . . A 8 A C5' . 35022 1 133 . 1 . 1 8 8 A C8 C 13 140.939 0.05 . 1 . . . . A 8 A C8 . 35022 1 134 . 1 . 1 8 8 A N9 N 15 170.0 0.05 . 1 . . . . A 8 A N9 . 35022 1 135 . 1 . 1 8 8 A P P 31 -0.44 0.01 . 1 . . . . A 8 A P . 35022 1 136 . 1 . 1 9 9 A H1' H 1 6.070 0.01 . 1 . . . . A 9 A H1' . 35022 1 137 . 1 . 1 9 9 A H2 H 1 7.941 0.01 . 1 . . . . A 9 A H2 . 35022 1 138 . 1 . 1 9 9 A H2' H 1 4.686 0.01 . 1 . . . . A 9 A H2' . 35022 1 139 . 1 . 1 9 9 A H3' H 1 5.291 0.01 . 1 . . . . A 9 A H3' . 35022 1 140 . 1 . 1 9 9 A H4' H 1 4.513 0.01 . 1 . . . . A 9 A H4' . 35022 1 141 . 1 . 1 9 9 A H5' H 1 4.307 0.01 . . . . . . A 9 A H5' . 35022 1 142 . 1 . 1 9 9 A H5'' H 1 4.160 0.01 . . . . . . A 9 A H5'' . 35022 1 143 . 1 . 1 9 9 A H8 H 1 8.251 0.01 . 1 . . . . A 9 A H8 . 35022 1 144 . 1 . 1 9 9 A C1' C 13 92.132 0.05 . 1 . . . . A 9 A C1' . 35022 1 145 . 1 . 1 9 9 A C2 C 13 154.887 0.05 . 1 . . . . A 9 A C2 . 35022 1 146 . 1 . 1 9 9 A C2' C 13 76.957 0.05 . 1 . . . . A 9 A C2' . 35022 1 147 . 1 . 1 9 9 A C3' C 13 75.038 0.05 . 1 . . . . A 9 A C3' . 35022 1 148 . 1 . 1 9 9 A C4' C 13 83.410 0.05 . 1 . . . . A 9 A C4' . 35022 1 149 . 1 . 1 9 9 A C5' C 13 65.823 0.05 . 1 . . . . A 9 A C5' . 35022 1 150 . 1 . 1 9 9 A C8 C 13 142.074 0.05 . 1 . . . . A 9 A C8 . 35022 1 151 . 1 . 1 9 9 A N9 N 15 172.0 0.05 . 1 . . . . A 9 A N9 . 35022 1 152 . 1 . 1 9 9 A P P 31 -1.38 0.01 . 1 . . . . A 9 A P . 35022 1 153 . 1 . 1 10 10 G H1 H 1 12.98 0.01 . 1 . . . . A 10 G H1 . 35022 1 154 . 1 . 1 10 10 G H1' H 1 4.139 0.01 . 1 . . . . A 10 G H1' . 35022 1 155 . 1 . 1 10 10 G H2' H 1 4.297 0.01 . 1 . . . . A 10 G H2' . 35022 1 156 . 1 . 1 10 10 G H3' H 1 4.216 0.01 . 1 . . . . A 10 G H3' . 35022 1 157 . 1 . 1 10 10 G H4' H 1 4.338 0.01 . 1 . . . . A 10 G H4' . 35022 1 158 . 1 . 1 10 10 G H5' H 1 4.351 0.01 . . . . . . A 10 G H5' . 35022 1 159 . 1 . 1 10 10 G H5'' H 1 4.269 0.01 . . . . . . A 10 G H5'' . 35022 1 160 . 1 . 1 10 10 G H8 H 1 7.836 0.01 . 1 . . . . A 10 G H8 . 35022 1 161 . 1 . 1 10 10 G C1' C 13 92.785 0.05 . 1 . . . . A 10 G C1' . 35022 1 162 . 1 . 1 10 10 G C2' C 13 74.879 0.05 . 1 . . . . A 10 G C2' . 35022 1 163 . 1 . 1 10 10 G C3' C 13 74.543 0.05 . 1 . . . . A 10 G C3' . 35022 1 164 . 1 . 1 10 10 G C4' C 13 83.114 0.05 . 1 . . . . A 10 G C4' . 35022 1 165 . 1 . 1 10 10 G C5' C 13 69.505 0.05 . 1 . . . . A 10 G C5' . 35022 1 166 . 1 . 1 10 10 G C8 C 13 137.701 0.05 . 1 . . . . A 10 G C8 . 35022 1 167 . 1 . 1 10 10 G N1 N 15 147.3 0.05 . 1 . . . . A 10 G N1 . 35022 1 168 . 1 . 1 10 10 G N9 N 15 167.0 0.05 . 1 . . . . A 10 G N9 . 35022 1 169 . 1 . 1 10 10 G P P 31 0.02 0.01 . 1 . . . . A 10 G P . 35022 1 170 . 1 . 1 11 11 U H1' H 1 5.563 0.01 . 1 . . . . A 11 U H1' . 35022 1 171 . 1 . 1 11 11 U H2' H 1 4.630 0.01 . 1 . . . . A 11 U H2' . 35022 1 172 . 1 . 1 11 11 U H3 H 1 13.68 0.01 . 1 . . . . A 11 U H3 . 35022 1 173 . 1 . 1 11 11 U H3' H 1 4.548 0.01 . 1 . . . . A 11 U H3' . 35022 1 174 . 1 . 1 11 11 U H4' H 1 4.421 0.01 . 1 . . . . A 11 U H4' . 35022 1 175 . 1 . 1 11 11 U H5 H 1 5.131 0.01 . 1 . . . . A 11 U H5 . 35022 1 176 . 1 . 1 11 11 U H5' H 1 4.464 0.01 . . . . . . A 11 U H5' . 35022 1 177 . 1 . 1 11 11 U H5'' H 1 4.078 0.01 . . . . . . A 11 U H5'' . 35022 1 178 . 1 . 1 11 11 U H6 H 1 7.725 0.01 . 1 . . . . A 11 U H6 . 35022 1 179 . 1 . 1 11 11 U C1' C 13 93.609 0.05 . 1 . . . . A 11 U C1' . 35022 1 180 . 1 . 1 11 11 U C2' C 13 75.233 0.05 . 1 . . . . A 11 U C2' . 35022 1 181 . 1 . 1 11 11 U C3' C 13 72.534 0.05 . 1 . . . . A 11 U C3' . 35022 1 182 . 1 . 1 11 11 U C4' C 13 82.119 0.05 . 1 . . . . A 11 U C4' . 35022 1 183 . 1 . 1 11 11 U C5 C 13 103.091 0.05 . 1 . . . . A 11 U C5 . 35022 1 184 . 1 . 1 11 11 U C5' C 13 64.629 0.05 . 1 . . . . A 11 U C5' . 35022 1 185 . 1 . 1 11 11 U C6 C 13 140.863 0.05 . 1 . . . . A 11 U C6 . 35022 1 186 . 1 . 1 11 11 U N1 N 15 146.0 0.05 . 1 . . . . A 11 U N1 . 35022 1 187 . 1 . 1 11 11 U N3 N 15 161.4 0.05 . 1 . . . . A 11 U N3 . 35022 1 188 . 1 . 1 11 11 U P P 31 -1.48 0.01 . 1 . . . . A 11 U P . 35022 1 189 . 1 . 1 12 12 G H1 H 1 12.66 0.01 . 1 . . . . A 12 G H1 . 35022 1 190 . 1 . 1 12 12 G H1' H 1 5.818 0.01 . 1 . . . . A 12 G H1' . 35022 1 191 . 1 . 1 12 12 G H3' H 1 4.622 0.01 . 1 . . . . A 12 G H3' . 35022 1 192 . 1 . 1 12 12 G H5' H 1 4.526 0.01 . . . . . . A 12 G H5' . 35022 1 193 . 1 . 1 12 12 G H5'' H 1 4.145 0.01 . . . . . . A 12 G H5'' . 35022 1 194 . 1 . 1 12 12 G H8 H 1 7.757 0.01 . 1 . . . . A 12 G H8 . 35022 1 195 . 1 . 1 12 12 G C1' C 13 92.837 0.05 . 1 . . . . A 12 G C1' . 35022 1 196 . 1 . 1 12 12 G C3' C 13 73.012 0.05 . 1 . . . . A 12 G C3' . 35022 1 197 . 1 . 1 12 12 G C5' C 13 65.447 0.05 . 1 . . . . A 12 G C5' . 35022 1 198 . 1 . 1 12 12 G C8 C 13 136.282 0.05 . 1 . . . . A 12 G C8 . 35022 1 199 . 1 . 1 12 12 G N1 N 15 147.3 0.05 . 1 . . . . A 12 G N1 . 35022 1 200 . 1 . 1 12 12 G N9 N 15 169.7 0.05 . 1 . . . . A 12 G N9 . 35022 1 201 . 1 . 1 12 12 G P P 31 -0.91 0.01 . 1 . . . . A 12 G P . 35022 1 202 . 1 . 1 13 13 C H1' H 1 5.469 0.01 . 1 . . . . A 13 C H1' . 35022 1 203 . 1 . 1 13 13 C H2' H 1 4.178 0.01 . 1 . . . . A 13 C H2' . 35022 1 204 . 1 . 1 13 13 C H3' H 1 4.430 0.01 . 1 . . . . A 13 C H3' . 35022 1 205 . 1 . 1 13 13 C H4' H 1 4.387 0.01 . 1 . . . . A 13 C H4' . 35022 1 206 . 1 . 1 13 13 C H5 H 1 5.264 0.01 . 1 . . . . A 13 C H5 . 35022 1 207 . 1 . 1 13 13 C H5' H 1 4.542 0.01 . . . . . . A 13 C H5' . 35022 1 208 . 1 . 1 13 13 C H5'' H 1 4.061 0.01 . . . . . . A 13 C H5'' . 35022 1 209 . 1 . 1 13 13 C H6 H 1 7.669 0.01 . 1 . . . . A 13 C H6 . 35022 1 210 . 1 . 1 13 13 C C1' C 13 94.388 0.05 . 1 . . . . A 13 C C1' . 35022 1 211 . 1 . 1 13 13 C C2' C 13 75.706 0.05 . 1 . . . . A 13 C C2' . 35022 1 212 . 1 . 1 13 13 C C3' C 13 72.200 0.05 . 1 . . . . A 13 C C3' . 35022 1 213 . 1 . 1 13 13 C C4' C 13 82.152 0.05 . 1 . . . . A 13 C C4' . 35022 1 214 . 1 . 1 13 13 C C5 C 13 97.109 0.05 . 1 . . . . A 13 C C5 . 35022 1 215 . 1 . 1 13 13 C C5' C 13 64.536 0.05 . 1 . . . . A 13 C C5' . 35022 1 216 . 1 . 1 13 13 C C6 C 13 141.149 0.05 . 1 . . . . A 13 C C6 . 35022 1 217 . 1 . 1 13 13 C N1 N 15 151.2 0.05 . 1 . . . . A 13 C N1 . 35022 1 218 . 1 . 1 13 13 C N3 N 15 198.0 0.05 . 1 . . . . A 13 C N3 . 35022 1 219 . 1 . 1 13 13 C P P 31 -1.32 0.01 . 1 . . . . A 13 C P . 35022 1 220 . 1 . 1 14 14 C H1' H 1 6.102 0.01 . 1 . . . . A 14 C H1' . 35022 1 221 . 1 . 1 14 14 C H2' H 1 4.629 0.01 . 1 . . . . A 14 C H2' . 35022 1 222 . 1 . 1 14 14 C H3' H 1 4.940 0.01 . 1 . . . . A 14 C H3' . 35022 1 223 . 1 . 1 14 14 C H4' H 1 4.413 0.01 . 1 . . . . A 14 C H4' . 35022 1 224 . 1 . 1 14 14 C H5 H 1 5.543 0.01 . 1 . . . . A 14 C H5 . 35022 1 225 . 1 . 1 14 14 C H5' H 1 4.503 0.01 . . . . . . A 14 C H5' . 35022 1 226 . 1 . 1 14 14 C H5'' H 1 4.095 0.01 . . . . . . A 14 C H5'' . 35022 1 227 . 1 . 1 14 14 C H6 H 1 7.482 0.01 . 1 . . . . A 14 C H6 . 35022 1 228 . 1 . 1 14 14 C C1' C 13 92.077 0.05 . 1 . . . . A 14 C C1' . 35022 1 229 . 1 . 1 14 14 C C2' C 13 85.235 0.05 . 1 . . . . A 14 C C2' . 35022 1 230 . 1 . 1 14 14 C C3' C 13 77.917 0.05 . 1 . . . . A 14 C C3' . 35022 1 231 . 1 . 1 14 14 C C4' C 13 85.629 0.05 . 1 . . . . A 14 C C4' . 35022 1 232 . 1 . 1 14 14 C C5 C 13 99.223 0.05 . 1 . . . . A 14 C C5 . 35022 1 233 . 1 . 1 14 14 C C5' C 13 65.750 0.05 . 1 . . . . A 14 C C5' . 35022 1 234 . 1 . 1 14 14 C C6 C 13 141.770 0.05 . 1 . . . . A 14 C C6 . 35022 1 235 . 1 . 1 14 14 C N1 N 15 150.0 0.05 . 1 . . . . A 14 C N1 . 35022 1 236 . 1 . 1 14 14 C P P 31 -1.17 0.01 . 1 . . . . A 14 C P . 35022 1 stop_ save_