################################### # 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 16714 _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 with watergate and waterflipback' . . . 16714 1 4 '2D 1H-15N HSQC' . . . 16714 1 5 HNN-COSY . . . 16714 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 2 2 G H1 H 1 13.47 0.02 . 1 . . . . 2 G H1 . 16714 1 2 . 1 1 2 2 G N1 N 15 148.6 0.1 . 1 . . . . 2 G N1 . 16714 1 3 . 1 1 3 3 C H41 H 1 8.60 0.02 . 2 . . . . 3 C H41 . 16714 1 4 . 1 1 3 3 C H42 H 1 6.71 0.02 . 2 . . . . 3 C H42 . 16714 1 5 . 1 1 3 3 C N3 N 15 196.5 0.1 . 1 . . . . 3 C N3 . 16714 1 6 . 1 1 3 3 C N4 N 15 99.2 0.1 . 1 . . . . 3 C N4 . 16714 1 7 . 1 1 4 4 G H1 H 1 13.00 0.02 . 1 . . . . 4 G H1 . 16714 1 8 . 1 1 4 4 G N1 N 15 147.6 0.1 . 1 . . . . 4 G N1 . 16714 1 9 . 1 1 5 5 C H41 H 1 7.93 0.02 . 2 . . . . 5 C H41 . 16714 1 10 . 1 1 5 5 C H42 H 1 6.83 0.02 . 2 . . . . 5 C H42 . 16714 1 11 . 1 1 5 5 C N3 N 15 195.6 0.1 . 1 . . . . 5 C N3 . 16714 1 12 . 1 1 5 5 C N4 N 15 98.2 0.1 . 1 . . . . 5 C N4 . 16714 1 13 . 1 1 6 6 A H62 H 1 6.72 0.02 . 2 . . . . 6 A H62 . 16714 1 14 . 1 1 6 6 A N6 N 15 80.5 0.1 . 1 . . . . 6 A N6 . 16714 1 15 . 1 1 8 8 C H41 H 1 7.23 0.02 . 2 . . . . 8 C H41 . 16714 1 16 . 1 1 8 8 C H42 H 1 6.78 0.02 . 2 . . . . 8 C H42 . 16714 1 17 . 1 1 8 8 C N4 N 15 95.0 0.1 . 1 . . . . 8 C N4 . 16714 1 18 . 1 1 10 10 G H1 H 1 12.74 0.02 . 1 . . . . 10 G H1 . 16714 1 19 . 1 1 10 10 G H22 H 1 6.54 0.02 . 2 . . . . 10 G H22 . 16714 1 20 . 1 1 10 10 G N1 N 15 148.0 0.1 . 1 . . . . 10 G N1 . 16714 1 21 . 1 1 10 10 G N2 N 15 73.5 0.1 . 1 . . . . 10 G N2 . 16714 1 22 . 1 1 11 11 C H41 H 1 8.60 0.02 . 2 . . . . 11 C H41 . 16714 1 23 . 1 1 11 11 C H42 H 1 6.69 0.02 . 2 . . . . 11 C H42 . 16714 1 24 . 1 1 11 11 C N3 N 15 197.0 0.1 . 1 . . . . 11 C N3 . 16714 1 25 . 1 1 11 11 C N4 N 15 98.0 0.1 . 1 . . . . 11 C N4 . 16714 1 26 . 1 1 12 12 G H1 H 1 13.05 0.02 . 1 . . . . 12 G H1 . 16714 1 27 . 1 1 12 12 G N1 N 15 147.8 0.1 . 1 . . . . 12 G N1 . 16714 1 28 . 1 1 13 13 C H41 H 1 8.64 0.02 . 2 . . . . 13 C H41 . 16714 1 29 . 1 1 13 13 C H42 H 1 6.98 0.02 . 2 . . . . 13 C H42 . 16714 1 30 . 1 1 13 13 C N3 N 15 197.4 0.1 . 1 . . . . 13 C N3 . 16714 1 31 . 1 1 13 13 C N4 N 15 100.0 0.1 . 1 . . . . 13 C N4 . 16714 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 16714 _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_2 _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' . . . 16714 2 3 '2D 1H-1H TOCSY' . . . 16714 2 7 'HNN-COSY long-range' . . . 16714 2 8 'HNN-COSY with adiabatic refocusing' . . . 16714 2 11 '3D 1H-13C NOESY-HMQC' . . . 16714 2 12 '3D HCCH-COSY' . . . 16714 2 14 '3D HCN' . . . 16714 2 15 '3D HCP' . . . 16714 2 22 'TROSY relayed HCCH-COSY' . . . 16714 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 5.66 0.02 . 1 . . . . 1 G H1' . 16714 2 2 . 1 1 1 1 G H2' H 1 4.57 0.02 . 1 . . . . 1 G H2' . 16714 2 3 . 1 1 1 1 G H3' H 1 4.65 0.02 . 1 . . . . 1 G H3' . 16714 2 4 . 1 1 1 1 G H4' H 1 4.51 0.02 . 1 . . . . 1 G H4' . 16714 2 5 . 1 1 1 1 G H8 H 1 8.15 0.02 . 1 . . . . 1 G H8 . 16714 2 6 . 1 1 1 1 G C1' C 13 92.6 0.2 . 1 . . . . 1 G C1' . 16714 2 7 . 1 1 1 1 G C2' C 13 75.2 0.2 . 1 . . . . 1 G C2' . 16714 2 8 . 1 1 1 1 G C3' C 13 72.9 0.2 . 1 . . . . 1 G C3' . 16714 2 9 . 1 1 1 1 G C4' C 13 81.9 0.2 . 1 . . . . 1 G C4' . 16714 2 10 . 1 1 1 1 G C8 C 13 139.7 0.2 . 1 . . . . 1 G C8 . 16714 2 11 . 1 1 1 1 G N9 N 15 169.1 0.1 . 1 . . . . 1 G N9 . 16714 2 12 . 1 1 2 2 G H1' H 1 5.90 0.02 . 1 . . . . 2 G H1' . 16714 2 13 . 1 1 2 2 G H2' H 1 4.54 0.02 . 1 . . . . 2 G H2' . 16714 2 14 . 1 1 2 2 G H3' H 1 4.68 0.02 . 1 . . . . 2 G H3' . 16714 2 15 . 1 1 2 2 G H4' H 1 4.48 0.02 . 1 . . . . 2 G H4' . 16714 2 16 . 1 1 2 2 G H5' H 1 4.61 0.02 . 2 . . . . 2 G H5' . 16714 2 17 . 1 1 2 2 G H5'' H 1 4.20 0.02 . 2 . . . . 2 G H5'' . 16714 2 18 . 1 1 2 2 G H8 H 1 7.65 0.02 . 1 . . . . 2 G H8 . 16714 2 19 . 1 1 2 2 G C1' C 13 93.1 0.2 . 1 . . . . 2 G C1' . 16714 2 20 . 1 1 2 2 G C2' C 13 75.6 0.2 . 1 . . . . 2 G C2' . 16714 2 21 . 1 1 2 2 G C3' C 13 72.5 0.2 . 1 . . . . 2 G C3' . 16714 2 22 . 1 1 2 2 G C4' C 13 82.6 0.2 . 1 . . . . 2 G C4' . 16714 2 23 . 1 1 2 2 G C5' C 13 64.7 0.2 . 1 . . . . 2 G C5' . 16714 2 24 . 1 1 2 2 G C8 C 13 136.7 0.2 . 1 . . . . 2 G C8 . 16714 2 25 . 1 1 2 2 G N1 N 15 147.1 0.1 . 1 . . . . 2 G N1 . 16714 2 26 . 1 1 2 2 G N7 N 15 232.0 0.1 . 1 . . . . 2 G N7 . 16714 2 27 . 1 1 2 2 G N9 N 15 169.5 0.1 . 1 . . . . 2 G N9 . 16714 2 28 . 1 1 2 2 G P P 31 -4.2 0.1 . 1 . . . . 2 G P . 16714 2 29 . 1 1 3 3 C H1' H 1 5.56 0.02 . 1 . . . . 3 C H1' . 16714 2 30 . 1 1 3 3 C H2' H 1 4.53 0.02 . 1 . . . . 3 C H2' . 16714 2 31 . 1 1 3 3 C H3' H 1 4.55 0.02 . 1 . . . . 3 C H3' . 16714 2 32 . 1 1 3 3 C H4' H 1 4.46 0.02 . 1 . . . . 3 C H4' . 16714 2 33 . 1 1 3 3 C H5 H 1 5.27 0.02 . 1 . . . . 3 C H5 . 16714 2 34 . 1 1 3 3 C H5' H 1 4.59 0.02 . 2 . . . . 3 C H5' . 16714 2 35 . 1 1 3 3 C H5'' H 1 4.11 0.02 . 2 . . . . 3 C H5'' . 16714 2 36 . 1 1 3 3 C H6 H 1 7.69 0.02 . 1 . . . . 3 C H6 . 16714 2 37 . 1 1 3 3 C C1' C 13 93.6 0.2 . 1 . . . . 3 C C1' . 16714 2 38 . 1 1 3 3 C C2' C 13 75.6 0.2 . 1 . . . . 3 C C2' . 16714 2 39 . 1 1 3 3 C C3' C 13 72.0 0.2 . 1 . . . . 3 C C3' . 16714 2 40 . 1 1 3 3 C C4' C 13 81.8 0.2 . 1 . . . . 3 C C4' . 16714 2 41 . 1 1 3 3 C C5 C 13 97.4 0.2 . 1 . . . . 3 C C5 . 16714 2 42 . 1 1 3 3 C C5' C 13 64.2 0.2 . 1 . . . . 3 C C5' . 16714 2 43 . 1 1 3 3 C C6 C 13 140.4 0.2 . 1 . . . . 3 C C6 . 16714 2 44 . 1 1 3 3 C N1 N 15 150.2 0.1 . 1 . . . . 3 C N1 . 16714 2 45 . 1 1 3 3 C N3 N 15 196.7 0.1 . 1 . . . . 3 C N3 . 16714 2 46 . 1 1 3 3 C P P 31 -3.86 0.1 . 1 . . . . 3 C P . 16714 2 47 . 1 1 4 4 G H1' H 1 5.76 0.02 . 1 . . . . 4 G H1' . 16714 2 48 . 1 1 4 4 G H2' H 1 4.49 0.02 . 1 . . . . 4 G H2' . 16714 2 49 . 1 1 4 4 G H3' H 1 4.56 0.02 . 1 . . . . 4 G H3' . 16714 2 50 . 1 1 4 4 G H4' H 1 4.48 0.02 . 1 . . . . 4 G H4' . 16714 2 51 . 1 1 4 4 G H5' H 1 4.54 0.02 . 2 . . . . 4 G H5' . 16714 2 52 . 1 1 4 4 G H5'' H 1 4.14 0.02 . 2 . . . . 4 G H5'' . 16714 2 53 . 1 1 4 4 G H8 H 1 7.58 0.02 . 1 . . . . 4 G H8 . 16714 2 54 . 1 1 4 4 G C1' C 13 92.7 0.2 . 1 . . . . 4 G C1' . 16714 2 55 . 1 1 4 4 G C2' C 13 75.4 0.2 . 1 . . . . 4 G C2' . 16714 2 56 . 1 1 4 4 G C3' C 13 72.7 0.2 . 1 . . . . 4 G C3' . 16714 2 57 . 1 1 4 4 G C4 C 13 151.3 0.2 . 1 . . . . 4 G C4 . 16714 2 58 . 1 1 4 4 G C4' C 13 82.3 0.2 . 1 . . . . 4 G C4' . 16714 2 59 . 1 1 4 4 G C5 C 13 118.3 0.2 . 1 . . . . 4 G C5 . 16714 2 60 . 1 1 4 4 G C5' C 13 64.9 0.2 . 1 . . . . 4 G C5' . 16714 2 61 . 1 1 4 4 G C6 C 13 160.7 0.2 . 1 . . . . 4 G C6 . 16714 2 62 . 1 1 4 4 G C8 C 13 136.0 0.2 . 1 . . . . 4 G C8 . 16714 2 63 . 1 1 4 4 G N1 N 15 146.7 0.1 . 1 . . . . 4 G N1 . 16714 2 64 . 1 1 4 4 G N7 N 15 235.1 0.1 . 1 . . . . 4 G N7 . 16714 2 65 . 1 1 4 4 G N9 N 15 169.2 0.1 . 1 . . . . 4 G N9 . 16714 2 66 . 1 1 4 4 G P P 31 -4.1 0.1 . 1 . . . . 4 G P . 16714 2 67 . 1 1 5 5 C H1' H 1 5.51 0.02 . 1 . . . . 5 C H1' . 16714 2 68 . 1 1 5 5 C H2' H 1 4.60 0.02 . 1 . . . . 5 C H2' . 16714 2 69 . 1 1 5 5 C H3' H 1 4.38 0.02 . 1 . . . . 5 C H3' . 16714 2 70 . 1 1 5 5 C H4' H 1 4.43 0.02 . 1 . . . . 5 C H4' . 16714 2 71 . 1 1 5 5 C H5 H 1 5.15 0.02 . 1 . . . . 5 C H5 . 16714 2 72 . 1 1 5 5 C H5' H 1 4.51 0.02 . 2 . . . . 5 C H5' . 16714 2 73 . 1 1 5 5 C H5'' H 1 4.10 0.02 . 2 . . . . 5 C H5'' . 16714 2 74 . 1 1 5 5 C H6 H 1 7.44 0.02 . 1 . . . . 5 C H6 . 16714 2 75 . 1 1 5 5 C C1' C 13 93.7 0.2 . 1 . . . . 5 C C1' . 16714 2 76 . 1 1 5 5 C C2' C 13 75.6 0.2 . 1 . . . . 5 C C2' . 16714 2 77 . 1 1 5 5 C C3' C 13 72.8 0.2 . 1 . . . . 5 C C3' . 16714 2 78 . 1 1 5 5 C C4' C 13 82.0 0.2 . 1 . . . . 5 C C4' . 16714 2 79 . 1 1 5 5 C C5 C 13 97.3 0.2 . 1 . . . . 5 C C5 . 16714 2 80 . 1 1 5 5 C C5' C 13 64.9 0.2 . 1 . . . . 5 C C5' . 16714 2 81 . 1 1 5 5 C C6 C 13 140.3 0.2 . 1 . . . . 5 C C6 . 16714 2 82 . 1 1 5 5 C N1 N 15 150.2 0.1 . 1 . . . . 5 C N1 . 16714 2 83 . 1 1 5 5 C N3 N 15 195.8 0.1 . 1 . . . . 5 C N3 . 16714 2 84 . 1 1 5 5 C P P 31 -3.8 0.1 . 1 . . . . 5 C P . 16714 2 85 . 1 1 6 6 A H1' H 1 5.91 0.02 . 1 . . . . 6 A H1' . 16714 2 86 . 1 1 6 6 A H2 H 1 7.51 0.02 . 1 . . . . 6 A H2 . 16714 2 87 . 1 1 6 6 A H2' H 1 4.34 0.02 . 1 . . . . 6 A H2' . 16714 2 88 . 1 1 6 6 A H3' H 1 4.49 0.02 . 1 . . . . 6 A H3' . 16714 2 89 . 1 1 6 6 A H4' H 1 4.48 0.02 . 1 . . . . 6 A H4' . 16714 2 90 . 1 1 6 6 A H5' H 1 4.43 0.02 . 2 . . . . 6 A H5' . 16714 2 91 . 1 1 6 6 A H5'' H 1 4.14 0.02 . 2 . . . . 6 A H5'' . 16714 2 92 . 1 1 6 6 A H8 H 1 8.06 0.02 . 1 . . . . 6 A H8 . 16714 2 93 . 1 1 6 6 A C1' C 13 93.2 0.2 . 1 . . . . 6 A C1' . 16714 2 94 . 1 1 6 6 A C2 C 13 154.6 0.2 . 1 . . . . 6 A C2 . 16714 2 95 . 1 1 6 6 A C2' C 13 75.6 0.2 . 1 . . . . 6 A C2' . 16714 2 96 . 1 1 6 6 A C3' C 13 73.7 0.2 . 1 . . . . 6 A C3' . 16714 2 97 . 1 1 6 6 A C4 C 13 149.0 0.2 . 1 . . . . 6 A C4 . 16714 2 98 . 1 1 6 6 A C4' C 13 83.0 0.2 . 1 . . . . 6 A C4' . 16714 2 99 . 1 1 6 6 A C5 C 13 120.7 0.2 . 1 . . . . 6 A C5 . 16714 2 100 . 1 1 6 6 A C5' C 13 66.0 0.2 . 1 . . . . 6 A C5' . 16714 2 101 . 1 1 6 6 A C6 C 13 157.0 0.2 . 1 . . . . 6 A C6 . 16714 2 102 . 1 1 6 6 A C8 C 13 140.0 0.2 . 1 . . . . 6 A C8 . 16714 2 103 . 1 1 6 6 A N7 N 15 231.2 0.1 . 1 . . . . 6 A N7 . 16714 2 104 . 1 1 6 6 A N9 N 15 170.3 0.2 . 1 . . . . 6 A N9 . 16714 2 105 . 1 1 6 6 A P P 31 -4.4 0.1 . 1 . . . . 6 A P . 16714 2 106 . 1 1 7 7 U H1' H 1 5.74 0.02 . 1 . . . . 7 U H1' . 16714 2 107 . 1 1 7 7 U H2' H 1 4.22 0.02 . 1 . . . . 7 U H2' . 16714 2 108 . 1 1 7 7 U H3' H 1 4.43 0.02 . 1 . . . . 7 U H3' . 16714 2 109 . 1 1 7 7 U H4' H 1 4.27 0.02 . 1 . . . . 7 U H4' . 16714 2 110 . 1 1 7 7 U H5 H 1 5.44 0.02 . 1 . . . . 7 U H5 . 16714 2 111 . 1 1 7 7 U H5' H 1 4.21 0.02 . 2 . . . . 7 U H5' . 16714 2 112 . 1 1 7 7 U H5'' H 1 3.94 0.02 . 2 . . . . 7 U H5'' . 16714 2 113 . 1 1 7 7 U H6 H 1 7.58 0.02 . 1 . . . . 7 U H6 . 16714 2 114 . 1 1 7 7 U C1' C 13 89.5 0.2 . 1 . . . . 7 U C1' . 16714 2 115 . 1 1 7 7 U C2' C 13 75.4 0.2 . 1 . . . . 7 U C2' . 16714 2 116 . 1 1 7 7 U C3' C 13 78.2 0.2 . 1 . . . . 7 U C3' . 16714 2 117 . 1 1 7 7 U C4' C 13 85.0 0.2 . 1 . . . . 7 U C4' . 16714 2 118 . 1 1 7 7 U C5 C 13 104.7 0.2 . 1 . . . . 7 U C5 . 16714 2 119 . 1 1 7 7 U C5' C 13 67.3 0.2 . 1 . . . . 7 U C5' . 16714 2 120 . 1 1 7 7 U C6 C 13 143.0 0.2 . 1 . . . . 7 U C6 . 16714 2 121 . 1 1 7 7 U N1 N 15 142.8 0.1 . 1 . . . . 7 U N1 . 16714 2 122 . 1 1 7 7 U N3 N 15 156.9 0.1 . 1 . . . . 7 U N3 . 16714 2 123 . 1 1 7 7 U P P 31 -4.2 0.1 . 1 . . . . 7 U P . 16714 2 124 . 1 1 8 8 C H1' H 1 5.86 0.02 . 1 . . . . 8 C H1' . 16714 2 125 . 1 1 8 8 C H2' H 1 4.26 0.02 . 1 . . . . 8 C H2' . 16714 2 126 . 1 1 8 8 C H3' H 1 4.55 0.02 . 1 . . . . 8 C H3' . 16714 2 127 . 1 1 8 8 C H4' H 1 4.18 0.02 . 1 . . . . 8 C H4' . 16714 2 128 . 1 1 8 8 C H5 H 1 5.76 0.02 . 1 . . . . 8 C H5 . 16714 2 129 . 1 1 8 8 C H5' H 1 3.91 0.02 . 2 . . . . 8 C H5' . 16714 2 130 . 1 1 8 8 C H5'' H 1 3.81 0.02 . 2 . . . . 8 C H5'' . 16714 2 131 . 1 1 8 8 C H6 H 1 7.54 0.02 . 1 . . . . 8 C H6 . 16714 2 132 . 1 1 8 8 C C1' C 13 91.2 0.2 . 1 . . . . 8 C C1' . 16714 2 133 . 1 1 8 8 C C2' C 13 76.4 0.2 . 1 . . . . 8 C C2' . 16714 2 134 . 1 1 8 8 C C3' C 13 77.6 0.2 . 1 . . . . 8 C C3' . 16714 2 135 . 1 1 8 8 C C4' C 13 84.4 0.2 . 1 . . . . 8 C C4' . 16714 2 136 . 1 1 8 8 C C5 C 13 98.7 0.2 . 1 . . . . 8 C C5 . 16714 2 137 . 1 1 8 8 C C5' C 13 67.8 0.2 . 1 . . . . 8 C C5' . 16714 2 138 . 1 1 8 8 C C6 C 13 143.1 0.2 . 1 . . . . 8 C C6 . 16714 2 139 . 1 1 8 8 C N1 N 15 151.2 0.1 . 1 . . . . 8 C N1 . 16714 2 140 . 1 1 8 8 C N3 N 15 199.5 0.1 . 1 . . . . 8 C N3 . 16714 2 141 . 1 1 8 8 C P P 31 -3.8 0.1 . 1 . . . . 8 C P . 16714 2 142 . 1 1 9 9 G H1' H 1 5.99 0.02 . 1 . . . . 9 G H1' . 16714 2 143 . 1 1 9 9 G H2' H 1 4.97 0.02 . 1 . . . . 9 G H2' . 16714 2 144 . 1 1 9 9 G H3' H 1 4.97 0.02 . 1 . . . . 9 G H3' . 16714 2 145 . 1 1 9 9 G H4' H 1 4.64 0.02 . 1 . . . . 9 G H4' . 16714 2 146 . 1 1 9 9 G H5' H 1 4.32 0.02 . 2 . . . . 9 G H5' . 16714 2 147 . 1 1 9 9 G H5'' H 1 4.27 0.02 . 2 . . . . 9 G H5'' . 16714 2 148 . 1 1 9 9 G H8 H 1 8.02 0.02 . 1 . . . . 9 G H8 . 16714 2 149 . 1 1 9 9 G C1' C 13 90.6 0.2 . 1 . . . . 9 G C1' . 16714 2 150 . 1 1 9 9 G C2' C 13 75.4 0.2 . 1 . . . . 9 G C2' . 16714 2 151 . 1 1 9 9 G C3' C 13 77.5 0.2 . 1 . . . . 9 G C3' . 16714 2 152 . 1 1 9 9 G C4 C 13 153.4 0.2 . 1 . . . . 9 G C4 . 16714 2 153 . 1 1 9 9 G C4' C 13 85.3 0.2 . 1 . . . . 9 G C4' . 16714 2 154 . 1 1 9 9 G C5 C 13 119.1 0.2 . 1 . . . . 9 G C5 . 16714 2 155 . 1 1 9 9 G C5' C 13 68.3 0.2 . 1 . . . . 9 G C5' . 16714 2 156 . 1 1 9 9 G C6 C 13 160.7 0.2 . 1 . . . . 9 G C6 . 16714 2 157 . 1 1 9 9 G C8 C 13 140.8 0.2 . 1 . . . . 9 G C8 . 16714 2 158 . 1 1 9 9 G N7 N 15 235.8 0.1 . 1 . . . . 9 G N7 . 16714 2 159 . 1 1 9 9 G N9 N 15 167.7 0.1 . 1 . . . . 9 G N9 . 16714 2 160 . 1 1 9 9 G P P 31 -3.4 0.1 . 1 . . . . 9 G P . 16714 2 161 . 1 1 10 10 G H1' H 1 5.61 0.02 . 1 . . . . 10 G H1' . 16714 2 162 . 1 1 10 10 G H2' H 1 4.71 0.02 . 1 . . . . 10 G H2' . 16714 2 163 . 1 1 10 10 G H3' H 1 4.52 0.02 . 1 . . . . 10 G H3' . 16714 2 164 . 1 1 10 10 G H4' H 1 4.62 0.02 . 1 . . . . 10 G H4' . 16714 2 165 . 1 1 10 10 G H5' H 1 4.40 0.02 . 2 . . . . 10 G H5' . 16714 2 166 . 1 1 10 10 G H5'' H 1 4.35 0.02 . 2 . . . . 10 G H5'' . 16714 2 167 . 1 1 10 10 G H8 H 1 8.08 0.02 . 1 . . . . 10 G H8 . 16714 2 168 . 1 1 10 10 G C1' C 13 92.5 0.2 . 1 . . . . 10 G C1' . 16714 2 169 . 1 1 10 10 G C2' C 13 75.1 0.2 . 1 . . . . 10 G C2' . 16714 2 170 . 1 1 10 10 G C3' C 13 75.0 0.2 . 1 . . . . 10 G C3' . 16714 2 171 . 1 1 10 10 G C4 C 13 151.8 0.2 . 1 . . . . 10 G C4 . 16714 2 172 . 1 1 10 10 G C4' C 13 83.6 0.2 . 1 . . . . 10 G C4' . 16714 2 173 . 1 1 10 10 G C5' C 13 68.6 0.2 . 1 . . . . 10 G C5' . 16714 2 174 . 1 1 10 10 G C8 C 13 138.1 0.2 . 1 . . . . 10 G C8 . 16714 2 175 . 1 1 10 10 G N1 N 15 147.2 0.1 . 1 . . . . 10 G N1 . 16714 2 176 . 1 1 10 10 G N7 N 15 233.2 0.1 . 1 . . . . 10 G N7 . 16714 2 177 . 1 1 10 10 G N9 N 15 168.7 0.1 . 1 . . . . 10 G N9 . 16714 2 178 . 1 1 10 10 G P P 31 -4.1 0.1 . 1 . . . . 10 G P . 16714 2 179 . 1 1 11 11 C H1' H 1 5.62 0.02 . 1 . . . . 11 C H1' . 16714 2 180 . 1 1 11 11 C H2' H 1 4.61 0.02 . 1 . . . . 11 C H2' . 16714 2 181 . 1 1 11 11 C H3' H 1 4.54 0.02 . 1 . . . . 11 C H3' . 16714 2 182 . 1 1 11 11 C H4' H 1 4.51 0.02 . 1 . . . . 11 C H4' . 16714 2 183 . 1 1 11 11 C H5 H 1 5.31 0.02 . 1 . . . . 11 C H5 . 16714 2 184 . 1 1 11 11 C H5' H 1 4.57 0.02 . 2 . . . . 11 C H5' . 16714 2 185 . 1 1 11 11 C H5'' H 1 4.21 0.02 . 2 . . . . 11 C H5'' . 16714 2 186 . 1 1 11 11 C H6 H 1 7.74 0.02 . 1 . . . . 11 C H6 . 16714 2 187 . 1 1 11 11 C C1' C 13 94.0 0.2 . 1 . . . . 11 C C1' . 16714 2 188 . 1 1 11 11 C C2' C 13 75.4 0.2 . 1 . . . . 11 C C2' . 16714 2 189 . 1 1 11 11 C C3' C 13 72.5 0.2 . 1 . . . . 11 C C3' . 16714 2 190 . 1 1 11 11 C C4' C 13 81.9 0.2 . 1 . . . . 11 C C4' . 16714 2 191 . 1 1 11 11 C C5 C 13 97.4 0.2 . 1 . . . . 11 C C5 . 16714 2 192 . 1 1 11 11 C C5' C 13 65.3 0.2 . 1 . . . . 11 C C5' . 16714 2 193 . 1 1 11 11 C C6 C 13 141.0 0.2 . 1 . . . . 11 C C6 . 16714 2 194 . 1 1 11 11 C N1 N 15 150.7 0.1 . 1 . . . . 11 C N1 . 16714 2 195 . 1 1 11 11 C N3 N 15 197.1 0.1 . 1 . . . . 11 C N3 . 16714 2 196 . 1 1 11 11 C P P 31 -4.0 0.1 . 1 . . . . 11 C P . 16714 2 197 . 1 1 12 12 G H1' H 1 5.76 0.02 . 1 . . . . 12 G H1' . 16714 2 198 . 1 1 12 12 G H2' H 1 4.53 0.02 . 1 . . . . 12 G H2' . 16714 2 199 . 1 1 12 12 G H3' H 1 4.63 0.02 . 1 . . . . 12 G H3' . 16714 2 200 . 1 1 12 12 G H4' H 1 4.51 0.02 . 1 . . . . 12 G H4' . 16714 2 201 . 1 1 12 12 G H5' H 1 4.57 0.02 . 2 . . . . 12 G H5' . 16714 2 202 . 1 1 12 12 G H5'' H 1 4.15 0.02 . 2 . . . . 12 G H5'' . 16714 2 203 . 1 1 12 12 G H8 H 1 7.67 0.02 . 1 . . . . 12 G H8 . 16714 2 204 . 1 1 12 12 G C1' C 13 92.6 0.2 . 1 . . . . 12 G C1' . 16714 2 205 . 1 1 12 12 G C2' C 13 75.3 0.2 . 1 . . . . 12 G C2' . 16714 2 206 . 1 1 12 12 G C3' C 13 72.9 0.2 . 1 . . . . 12 G C3' . 16714 2 207 . 1 1 12 12 G C4 C 13 151.4 0.2 . 1 . . . . 12 G C4 . 16714 2 208 . 1 1 12 12 G C4' C 13 82.0 0.2 . 1 . . . . 12 G C4' . 16714 2 209 . 1 1 12 12 G C5 C 13 118.2 0.2 . 1 . . . . 12 G C5 . 16714 2 210 . 1 1 12 12 G C5' C 13 65.2 0.2 . 1 . . . . 12 G C5' . 16714 2 211 . 1 1 12 12 G C6 C 13 160.7 0.2 . 1 . . . . 12 G C6 . 16714 2 212 . 1 1 12 12 G C8 C 13 136.2 0.2 . 1 . . . . 12 G C8 . 16714 2 213 . 1 1 12 12 G N1 N 15 147.1 0.1 . 1 . . . . 12 G N1 . 16714 2 214 . 1 1 12 12 G N7 N 15 234.8 0.1 . 1 . . . . 12 G N7 . 16714 2 215 . 1 1 12 12 G N9 N 15 169.2 0.1 . 1 . . . . 12 G N9 . 16714 2 216 . 1 1 12 12 G P P 31 -4.5 0.1 . 1 . . . . 12 G P . 16714 2 217 . 1 1 13 13 C H1' H 1 5.55 0.02 . 1 . . . . 13 C H1' . 16714 2 218 . 1 1 13 13 C H2' H 1 4.32 0.02 . 1 . . . . 13 C H2' . 16714 2 219 . 1 1 13 13 C H3' H 1 4.46 0.02 . 1 . . . . 13 C H3' . 16714 2 220 . 1 1 13 13 C H4' H 1 4.44 0.02 . 1 . . . . 13 C H4' . 16714 2 221 . 1 1 13 13 C H5 H 1 5.29 0.02 . 1 . . . . 13 C H5 . 16714 2 222 . 1 1 13 13 C H5' H 1 4.59 0.02 . 2 . . . . 13 C H5' . 16714 2 223 . 1 1 13 13 C H5'' H 1 4.11 0.02 . 2 . . . . 13 C H5'' . 16714 2 224 . 1 1 13 13 C H6 H 1 7.73 0.02 . 1 . . . . 13 C H6 . 16714 2 225 . 1 1 13 13 C C1' C 13 94.0 0.2 . 1 . . . . 13 C C1' . 16714 2 226 . 1 1 13 13 C C2' C 13 75.6 0.2 . 1 . . . . 13 C C2' . 16714 2 227 . 1 1 13 13 C C3' C 13 72.0 0.2 . 1 . . . . 13 C C3' . 16714 2 228 . 1 1 13 13 C C4' C 13 81.8 0.2 . 1 . . . . 13 C C4' . 16714 2 229 . 1 1 13 13 C C5 C 13 97.1 0.2 . 1 . . . . 13 C C5 . 16714 2 230 . 1 1 13 13 C C5' C 13 64.2 0.2 . 1 . . . . 13 C C5' . 16714 2 231 . 1 1 13 13 C C6 C 13 140.9 0.2 . 1 . . . . 13 C C6 . 16714 2 232 . 1 1 13 13 C N1 N 15 151.2 0.1 . 1 . . . . 13 C N1 . 16714 2 233 . 1 1 13 13 C N3 N 15 197.0 0.1 . 1 . . . . 13 C N3 . 16714 2 234 . 1 1 13 13 C P P 31 -4.2 0.1 . 1 . . . . 13 C P . 16714 2 235 . 1 1 14 14 C H1' H 1 5.76 0.02 . 1 . . . . 14 C H1' . 16714 2 236 . 1 1 14 14 C H2' H 1 4.05 0.02 . 1 . . . . 14 C H2' . 16714 2 237 . 1 1 14 14 C H3' H 1 4.16 0.02 . 1 . . . . 14 C H3' . 16714 2 238 . 1 1 14 14 C H4' H 1 4.19 0.02 . 1 . . . . 14 C H4' . 16714 2 239 . 1 1 14 14 C H5 H 1 5.62 0.02 . 1 . . . . 14 C H5 . 16714 2 240 . 1 1 14 14 C H5' H 1 4.52 0.02 . 2 . . . . 14 C H5' . 16714 2 241 . 1 1 14 14 C H5'' H 1 4.09 0.02 . 2 . . . . 14 C H5'' . 16714 2 242 . 1 1 14 14 C H6 H 1 7.69 0.02 . 1 . . . . 14 C H6 . 16714 2 243 . 1 1 14 14 C C1' C 13 93.0 0.2 . 1 . . . . 14 C C1' . 16714 2 244 . 1 1 14 14 C C2' C 13 77.6 0.2 . 1 . . . . 14 C C2' . 16714 2 245 . 1 1 14 14 C C3' C 13 69.4 0.2 . 1 . . . . 14 C C3' . 16714 2 246 . 1 1 14 14 C C4' C 13 83.1 0.2 . 1 . . . . 14 C C4' . 16714 2 247 . 1 1 14 14 C C5 C 13 98.5 0.2 . 1 . . . . 14 C C5 . 16714 2 248 . 1 1 14 14 C C5' C 13 64.9 0.2 . 1 . . . . 14 C C5' . 16714 2 249 . 1 1 14 14 C C6 C 13 141.2 0.2 . 1 . . . . 14 C C6 . 16714 2 250 . 1 1 14 14 C N1 N 15 152.4 0.1 . 1 . . . . 14 C N1 . 16714 2 251 . 1 1 14 14 C P P 31 -4.2 0.1 . 1 . . . . 14 C P . 16714 2 stop_ save_