################################### # 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 16950 _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 1 '2D 1H-1H NOESY' . . . 16950 1 2 '2D 1H-13C HSQC' . . . 16950 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 12.002 0.001 . 1 . . . . 1 G H1 . 16950 1 2 . 1 1 1 1 G H21 H 1 7.731 0.000 . 2 . . . . 1 G H21 . 16950 1 3 . 1 1 1 1 G H22 H 1 6.141 0.000 . 2 . . . . 1 G H22 . 16950 1 4 . 1 1 2 2 A H61 H 1 7.908 0.000 . 2 . . . . 2 A H61 . 16950 1 5 . 1 1 2 2 A H62 H 1 6.542 0.000 . 2 . . . . 2 A H62 . 16950 1 6 . 1 1 3 3 C H41 H 1 8.247 0.004 . 2 . . . . 3 C H41 . 16950 1 7 . 1 1 3 3 C H42 H 1 7.001 0.004 . 2 . . . . 3 C H42 . 16950 1 8 . 1 1 4 4 A H61 H 1 8.120 0.007 . 2 . . . . 4 A H61 . 16950 1 9 . 1 1 4 4 A H62 H 1 6.380 0.006 . 2 . . . . 4 A H62 . 16950 1 10 . 1 1 6 6 G H1 H 1 12.985 0.001 . 1 . . . . 6 G H1 . 16950 1 11 . 1 1 6 6 G H21 H 1 5.814 0.002 . 2 . . . . 6 G H21 . 16950 1 12 . 1 1 6 6 G H22 H 1 5.814 0.002 . 2 . . . . 6 G H22 . 16950 1 13 . 1 1 7 7 U H3 H 1 12.629 0.002 . 1 . . . . 7 U H3 . 16950 1 14 . 1 1 8 8 G H1 H 1 12.725 0.001 . 1 . . . . 8 G H1 . 16950 1 15 . 1 1 8 8 G H21 H 1 7.836 0.004 . 2 . . . . 8 G H21 . 16950 1 16 . 1 1 8 8 G H22 H 1 5.826 0.001 . 2 . . . . 8 G H22 . 16950 1 17 . 1 1 9 9 U H3 H 1 14.290 0.001 . 1 . . . . 9 U H3 . 16950 1 18 . 1 1 10 10 C H41 H 1 8.174 0.003 . 2 . . . . 10 C H41 . 16950 1 19 . 1 1 10 10 C H42 H 1 7.006 0.002 . 2 . . . . 10 C H42 . 16950 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 16950 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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-1H TOCSY' . . . 16950 2 4 '2D DQF-COSY' . . . 16950 2 5 '2D 1H-31P HETCOR' . . . 16950 2 6 '2D 1H-1H NOESY' . . . 16950 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 . 1 1 1 1 G H1' H 1 5.872 0.001 . . . . . . 1 G H1' . 16950 2 2 . 1 1 1 1 G H2' H 1 4.850 0.001 . . . . . . 1 G H2' . 16950 2 3 . 1 1 1 1 G H3' H 1 4.677 0.001 . . . . . . 1 G H3' . 16950 2 4 . 1 1 1 1 G H4' H 1 4.474 0.002 . . . . . . 1 G H4' . 16950 2 5 . 1 1 1 1 G H5' H 1 4.144 0.000 . . . . . . 1 G H5' . 16950 2 6 . 1 1 1 1 G H5'' H 1 4.001 0.002 . 2 . . . . 1 G H5'' . 16950 2 7 . 1 1 1 1 G H8 H 1 8.141 0.001 . 1 . . . . 1 G H8 . 16950 2 8 . 1 1 1 1 G C1' C 13 93.103 0.000 . . . . . . 1 G C1' . 16950 2 9 . 1 1 1 1 G C8 C 13 138.744 0.000 . 1 . . . . 1 G C8 . 16950 2 10 . 1 1 1 1 G N1 N 15 146.630 0.000 . 1 . . . . 1 G N1 . 16950 2 11 . 1 1 2 2 A H1' H 1 6.020 0.001 . . . . . . 2 A H1' . 16950 2 12 . 1 1 2 2 A H2 H 1 7.679 0.001 . 1 . . . . 2 A H2 . 16950 2 13 . 1 1 2 2 A H2' H 1 4.629 0.002 . . . . . . 2 A H2' . 16950 2 14 . 1 1 2 2 A H3' H 1 4.761 0.001 . . . . . . 2 A H3' . 16950 2 15 . 1 1 2 2 A H4' H 1 4.565 0.001 . . . . . . 2 A H4' . 16950 2 16 . 1 1 2 2 A H5' H 1 4.681 0.003 . . . . . . 2 A H5' . 16950 2 17 . 1 1 2 2 A H5'' H 1 4.239 0.003 . 2 . . . . 2 A H5'' . 16950 2 18 . 1 1 2 2 A H8 H 1 8.091 0.001 . 1 . . . . 2 A H8 . 16950 2 19 . 1 1 2 2 A C1' C 13 92.806 0.000 . . . . . . 2 A C1' . 16950 2 20 . 1 1 2 2 A C2 C 13 153.852 0.000 . 1 . . . . 2 A C2 . 16950 2 21 . 1 1 2 2 A C8 C 13 139.749 0.000 . 1 . . . . 2 A C8 . 16950 2 22 . 1 1 2 2 A P P 31 -4.018 0.004 . 1 . . . . 2 A P . 16950 2 23 . 1 1 3 3 C H1' H 1 5.308 0.001 . . . . . . 3 C H1' . 16950 2 24 . 1 1 3 3 C H2' H 1 4.223 0.002 . . . . . . 3 C H2' . 16950 2 25 . 1 1 3 3 C H3' H 1 4.448 0.003 . . . . . . 3 C H3' . 16950 2 26 . 1 1 3 3 C H4' H 1 4.442 0.000 . . . . . . 3 C H4' . 16950 2 27 . 1 1 3 3 C H5 H 1 5.279 0.001 . 1 . . . . 3 C H5 . 16950 2 28 . 1 1 3 3 C H5' H 1 4.545 0.000 . . . . . . 3 C H5' . 16950 2 29 . 1 1 3 3 C H5'' H 1 4.106 0.001 . 2 . . . . 3 C H5'' . 16950 2 30 . 1 1 3 3 C H6 H 1 7.486 0.002 . 1 . . . . 3 C H6 . 16950 2 31 . 1 1 3 3 C C1' C 13 93.569 0.000 . . . . . . 3 C C1' . 16950 2 32 . 1 1 3 3 C C5 C 13 97.474 0.000 . 1 . . . . 3 C C5 . 16950 2 33 . 1 1 3 3 C C6 C 13 140.231 0.000 . 1 . . . . 3 C C6 . 16950 2 34 . 1 1 3 3 C P P 31 -3.944 0.000 . 1 . . . . 3 C P . 16950 2 35 . 1 1 4 4 A H1' H 1 5.802 0.001 . . . . . . 4 A H1' . 16950 2 36 . 1 1 4 4 A H2 H 1 6.674 0.001 . 1 . . . . 4 A H2 . 16950 2 37 . 1 1 4 4 A H2' H 1 4.149 0.001 . . . . . . 4 A H2' . 16950 2 38 . 1 1 4 4 A H3' H 1 4.878 0.001 . . . . . . 4 A H3' . 16950 2 39 . 1 1 4 4 A H4' H 1 4.432 0.002 . . . . . . 4 A H4' . 16950 2 40 . 1 1 4 4 A H5' H 1 4.639 0.002 . . . . . . 4 A H5' . 16950 2 41 . 1 1 4 4 A H5'' H 1 4.156 0.001 . 2 . . . . 4 A H5'' . 16950 2 42 . 1 1 4 4 A H8 H 1 8.018 0.001 . 1 . . . . 4 A H8 . 16950 2 43 . 1 1 4 4 A C1' C 13 92.600 0.000 . . . . . . 4 A C1' . 16950 2 44 . 1 1 4 4 A C2 C 13 152.521 0.000 . 1 . . . . 4 A C2 . 16950 2 45 . 1 1 4 4 A C8 C 13 139.770 0.000 . 1 . . . . 4 A C8 . 16950 2 46 . 1 1 4 4 A P P 31 -4.065 0.000 . 1 . . . . 4 A P . 16950 2 47 . 1 1 5 5 A H1' H 1 6.142 0.001 . . . . . . 5 A H1' . 16950 2 48 . 1 1 5 5 A H2 H 1 7.750 0.001 . 1 . . . . 5 A H2 . 16950 2 49 . 1 1 5 5 A H2' H 1 4.708 0.001 . . . . . . 5 A H2' . 16950 2 50 . 1 1 5 5 A H3' H 1 4.804 0.001 . . . . . . 5 A H3' . 16950 2 51 . 1 1 5 5 A H4' H 1 4.501 0.001 . . . . . . 5 A H4' . 16950 2 52 . 1 1 5 5 A H5' H 1 4.608 0.002 . . . . . . 5 A H5' . 16950 2 53 . 1 1 5 5 A H5'' H 1 4.204 0.002 . 2 . . . . 5 A H5'' . 16950 2 54 . 1 1 5 5 A H8 H 1 8.133 0.001 . 1 . . . . 5 A H8 . 16950 2 55 . 1 1 5 5 A C1' C 13 91.342 0.000 . . . . . . 5 A C1' . 16950 2 56 . 1 1 5 5 A C2 C 13 153.852 0.000 . 1 . . . . 5 A C2 . 16950 2 57 . 1 1 5 5 A C8 C 13 139.799 0.000 . 1 . . . . 5 A C8 . 16950 2 58 . 1 1 5 5 A P P 31 -4.114 0.000 . 1 . . . . 5 A P . 16950 2 59 . 1 1 6 6 G H1' H 1 5.493 0.001 . . . . . . 6 G H1' . 16950 2 60 . 1 1 6 6 G H2' H 1 4.585 0.001 . . . . . . 6 G H2' . 16950 2 61 . 1 1 6 6 G H3' H 1 4.100 0.001 . . . . . . 6 G H3' . 16950 2 62 . 1 1 6 6 G H4' H 1 4.531 0.001 . . . . . . 6 G H4' . 16950 2 63 . 1 1 6 6 G H5' H 1 4.273 0.003 . . . . . . 6 G H5' . 16950 2 64 . 1 1 6 6 G H5'' H 1 4.064 0.002 . 2 . . . . 6 G H5'' . 16950 2 65 . 1 1 6 6 G H8 H 1 7.040 0.001 . 1 . . . . 6 G H8 . 16950 2 66 . 1 1 6 6 G C1' C 13 93.052 0.000 . . . . . . 6 G C1' . 16950 2 67 . 1 1 6 6 G P P 31 -3.631 0.000 . 1 . . . . 6 G P . 16950 2 68 . 1 1 7 7 U H1' H 1 5.639 0.000 . . . . . . 7 U H1' . 16950 2 69 . 1 1 7 7 U H2' H 1 4.621 0.001 . . . . . . 7 U H2' . 16950 2 70 . 1 1 7 7 U H3' H 1 4.576 0.001 . . . . . . 7 U H3' . 16950 2 71 . 1 1 7 7 U H4' H 1 4.483 0.001 . . . . . . 7 U H4' . 16950 2 72 . 1 1 7 7 U H5 H 1 5.037 0.001 . 1 . . . . 7 U H5 . 16950 2 73 . 1 1 7 7 U H5' H 1 4.531 0.000 . . . . . . 7 U H5' . 16950 2 74 . 1 1 7 7 U H5'' H 1 4.129 0.000 . 2 . . . . 7 U H5'' . 16950 2 75 . 1 1 7 7 U H6 H 1 7.579 0.001 . 1 . . . . 7 U H6 . 16950 2 76 . 1 1 7 7 U C1' C 13 93.817 0.000 . . . . . . 7 U C1' . 16950 2 77 . 1 1 7 7 U C5 C 13 103.262 0.000 . 1 . . . . 7 U C5 . 16950 2 78 . 1 1 7 7 U C6 C 13 140.850 0.000 . 1 . . . . 7 U C6 . 16950 2 79 . 1 1 7 7 U N3 N 15 160.734 0.000 . 1 . . . . 7 U N3 . 16950 2 80 . 1 1 7 7 U P P 31 -4.530 0.001 . 1 . . . . 7 U P . 16950 2 81 . 1 1 8 8 G H1' H 1 5.754 0.001 . . . . . . 8 G H1' . 16950 2 82 . 1 1 8 8 G H2' H 1 4.383 0.002 . . . . . . 8 G H2' . 16950 2 83 . 1 1 8 8 G H3' H 1 4.624 0.002 . . . . . . 8 G H3' . 16950 2 84 . 1 1 8 8 G H4' H 1 4.490 0.002 . . . . . . 8 G H4' . 16950 2 85 . 1 1 8 8 G H5' H 1 4.574 0.001 . . . . . . 8 G H5' . 16950 2 86 . 1 1 8 8 G H5'' H 1 4.081 0.001 . 2 . . . . 8 G H5'' . 16950 2 87 . 1 1 8 8 G H8 H 1 7.684 0.002 . 1 . . . . 8 G H8 . 16950 2 88 . 1 1 8 8 G C1' C 13 92.717 0.000 . . . . . . 8 G C1' . 16950 2 89 . 1 1 8 8 G C8 C 13 135.867 0.000 . 1 . . . . 8 G C8 . 16950 2 90 . 1 1 8 8 G N1 N 15 147.694 0.000 . 1 . . . . 8 G N1 . 16950 2 91 . 1 1 8 8 G P P 31 -3.887 0.000 . 1 . . . . 8 G P . 16950 2 92 . 1 1 9 9 U H1' H 1 5.440 0.001 . . . . . . 9 U H1' . 16950 2 93 . 1 1 9 9 U H2' H 1 4.415 0.001 . . . . . . 9 U H2' . 16950 2 94 . 1 1 9 9 U H3' H 1 4.457 0.001 . . . . . . 9 U H3' . 16950 2 95 . 1 1 9 9 U H4' H 1 4.407 0.001 . . . . . . 9 U H4' . 16950 2 96 . 1 1 9 9 U H5 H 1 5.076 0.001 . 1 . . . . 9 U H5 . 16950 2 97 . 1 1 9 9 U H5' H 1 4.577 0.001 . . . . . . 9 U H5' . 16950 2 98 . 1 1 9 9 U H5'' H 1 4.083 0.003 . 2 . . . . 9 U H5'' . 16950 2 99 . 1 1 9 9 U H6 H 1 7.777 0.001 . 1 . . . . 9 U H6 . 16950 2 100 . 1 1 9 9 U C1' C 13 93.431 0.000 . . . . . . 9 U C1' . 16950 2 101 . 1 1 9 9 U C5 C 13 102.485 0.000 . 1 . . . . 9 U C5 . 16950 2 102 . 1 1 9 9 U C6 C 13 141.471 0.000 . 1 . . . . 9 U C6 . 16950 2 103 . 1 1 9 9 U N3 N 15 162.569 0.000 . 1 . . . . 9 U N3 . 16950 2 104 . 1 1 9 9 U P P 31 -4.543 0.001 . 1 . . . . 9 U P . 16950 2 105 . 1 1 10 10 C H1' H 1 5.541 0.001 . . . . . . 10 C H1' . 16950 2 106 . 1 1 10 10 C H2' H 1 4.399 0.000 . . . . . . 10 C H2' . 16950 2 107 . 1 1 10 10 C H3' H 1 4.459 0.001 . . . . . . 10 C H3' . 16950 2 108 . 1 1 10 10 C H4' H 1 4.412 0.001 . . . . . . 10 C H4' . 16950 2 109 . 1 1 10 10 C H5 H 1 5.541 0.001 . 1 . . . . 10 C H5 . 16950 2 110 . 1 1 10 10 C H5' H 1 4.516 0.001 . . . . . . 10 C H5' . 16950 2 111 . 1 1 10 10 C H5'' H 1 4.097 0.001 . 2 . . . . 10 C H5'' . 16950 2 112 . 1 1 10 10 C H6 H 1 7.755 0.001 . 1 . . . . 10 C H6 . 16950 2 113 . 1 1 10 10 C C1' C 13 93.737 0.000 . . . . . . 10 C C1' . 16950 2 114 . 1 1 10 10 C C5 C 13 97.657 0.000 . 1 . . . . 10 C C5 . 16950 2 115 . 1 1 10 10 C C6 C 13 140.810 0.000 . 1 . . . . 10 C C6 . 16950 2 116 . 1 1 10 10 C P P 31 -4.065 0.000 . 1 . . . . 10 C P . 16950 2 117 . 1 1 11 11 A H1' H 1 5.939 0.001 . . . . . . 11 A H1' . 16950 2 118 . 1 1 11 11 A H2 H 1 7.320 0.001 . 1 . . . . 11 A H2 . 16950 2 119 . 1 1 11 11 A H2' H 1 4.037 0.001 . . . . . . 11 A H2' . 16950 2 120 . 1 1 11 11 A H3' H 1 4.304 0.002 . . . . . . 11 A H3' . 16950 2 121 . 1 1 11 11 A H4' H 1 4.236 0.001 . . . . . . 11 A H4' . 16950 2 122 . 1 1 11 11 A H5' H 1 4.469 0.003 . . . . . . 11 A H5' . 16950 2 123 . 1 1 11 11 A H5'' H 1 4.065 0.001 . 2 . . . . 11 A H5'' . 16950 2 124 . 1 1 11 11 A H8 H 1 8.044 0.001 . 1 . . . . 11 A H8 . 16950 2 125 . 1 1 11 11 A C1' C 13 91.731 0.000 . . . . . . 11 A C1' . 16950 2 126 . 1 1 11 11 A C2 C 13 154.170 0.000 . 1 . . . . 11 A C2 . 16950 2 127 . 1 1 11 11 A C8 C 13 140.010 0.000 . 1 . . . . 11 A C8 . 16950 2 128 . 1 1 11 11 A P P 31 -3.794 0.001 . 1 . . . . 11 A P . 16950 2 stop_ save_