################################### # 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4172 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4172 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 DT H6 H 1 7.26 0.03 . 1 . . . . . . . . 4172 1 2 . 1 1 1 1 DT H71 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 3 . 1 1 1 1 DT H72 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 4 . 1 1 1 1 DT H73 H 1 1.59 0.03 . 1 . . . . . . . . 4172 1 5 . 1 1 1 1 DT H1' H 1 5.7 0.03 . 1 . . . . . . . . 4172 1 6 . 1 1 1 1 DT H2' H 1 1.53 0.03 . 1 . . . . . . . . 4172 1 7 . 1 1 1 1 DT H2'' H 1 2.02 0.03 . 1 . . . . . . . . 4172 1 8 . 1 1 1 1 DT H3' H 1 4.56 0.03 . 1 . . . . . . . . 4172 1 9 . 1 1 1 1 DT H4' H 1 3.94 0.03 . 1 . . . . . . . . 4172 1 10 . 1 1 1 1 DT H5' H 1 3.59 0.03 . 2 . . . . . . . . 4172 1 11 . 1 1 1 1 DT P P 31 -0.39 0.03 . 1 . . . . . . . . 4172 1 12 . 1 1 2 2 DA H8 H 1 8.22 0.03 . 1 . . . . . . . . 4172 1 13 . 1 1 2 2 DA H1' H 1 5.83 0.03 . 1 . . . . . . . . 4172 1 14 . 1 1 2 2 DA H2' H 1 2.77 0.03 . 1 . . . . . . . . 4172 1 15 . 1 1 2 2 DA H2'' H 1 2.82 0.03 . 1 . . . . . . . . 4172 1 16 . 1 1 2 2 DA H3' H 1 4.98 0.03 . 1 . . . . . . . . 4172 1 17 . 1 1 2 2 DA H4' H 1 4.35 0.03 . 1 . . . . . . . . 4172 1 18 . 1 1 2 2 DA H5' H 1 3.92 0.03 . 2 . . . . . . . . 4172 1 19 . 1 1 2 2 DA H5'' H 1 4.02 0.03 . 2 . . . . . . . . 4172 1 20 . 1 1 2 2 DA P P 31 -0.41 0.03 . 1 . . . . . . . . 4172 1 21 . 1 1 3 3 DG H1 H 1 12.43 0.03 . 1 . . . . . . . . 4172 1 22 . 1 1 3 3 DG H8 H 1 7.74 0.03 . 1 . . . . . . . . 4172 1 23 . 1 1 3 3 DG H1' H 1 5.38 0.03 . 1 . . . . . . . . 4172 1 24 . 1 1 3 3 DG H2' H 1 2.56 0.03 . 1 . . . . . . . . 4172 1 25 . 1 1 3 3 DG H2'' H 1 2.67 0.03 . 1 . . . . . . . . 4172 1 26 . 1 1 3 3 DG H3' H 1 4.98 0.03 . 1 . . . . . . . . 4172 1 27 . 1 1 3 3 DG H4' H 1 4.35 0.03 . 1 . . . . . . . . 4172 1 28 . 1 1 3 3 DG H5' H 1 4.12 0.03 . 2 . . . . . . . . 4172 1 29 . 1 1 3 3 DG H5'' H 1 4.18 0.03 . 2 . . . . . . . . 4172 1 30 . 1 1 3 3 DG P P 31 -0.2 0.03 . 1 . . . . . . . . 4172 1 31 . 1 1 4 4 DA H2 H 1 7.28 0.03 . 1 . . . . . . . . 4172 1 32 . 1 1 4 4 DA H8 H 1 8.11 0.03 . 1 . . . . . . . . 4172 1 33 . 1 1 4 4 DA H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 34 . 1 1 4 4 DA H2' H 1 2.68 0.03 . 1 . . . . . . . . 4172 1 35 . 1 1 4 4 DA H2'' H 1 2.94 0.03 . 1 . . . . . . . . 4172 1 36 . 1 1 4 4 DA H3' H 1 5.08 0.03 . 1 . . . . . . . . 4172 1 37 . 1 1 4 4 DA H4' H 1 4.46 0.03 . 1 . . . . . . . . 4172 1 38 . 1 1 4 4 DA P P 31 -0.49 0.03 . 1 . . . . . . . . 4172 1 39 . 1 1 5 5 DA H2 H 1 7.63 0.03 . 1 . . . . . . . . 4172 1 40 . 1 1 5 5 DA H8 H 1 8.11 0.03 . 1 . . . . . . . . 4172 1 41 . 1 1 5 5 DA H1' H 1 6.15 0.03 . 1 . . . . . . . . 4172 1 42 . 1 1 5 5 DA H2' H 1 2.55 0.03 . 1 . . . . . . . . 4172 1 43 . 1 1 5 5 DA H2'' H 1 2.9 0.03 . 1 . . . . . . . . 4172 1 44 . 1 1 5 5 DA H3' H 1 5.01 0.03 . 1 . . . . . . . . 4172 1 45 . 1 1 5 5 DA H4' H 1 4.44 0.03 . 1 . . . . . . . . 4172 1 46 . 1 1 5 5 DA P P 31 -0.51 0.03 . 1 . . . . . . . . 4172 1 47 . 1 1 6 6 DT H3 H 1 13.28 0.03 . 1 . . . . . . . . 4172 1 48 . 1 1 6 6 DT H6 H 1 7.00 0.03 . 1 . . . . . . . . 4172 1 49 . 1 1 6 6 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 50 . 1 1 6 6 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 51 . 1 1 6 6 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 52 . 1 1 6 6 DT H1' H 1 5.74 0.03 . 1 . . . . . . . . 4172 1 53 . 1 1 6 6 DT H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 1 54 . 1 1 6 6 DT H2'' H 1 2.42 0.03 . 1 . . . . . . . . 4172 1 55 . 1 1 6 6 DT H3' H 1 4.85 0.03 . 1 . . . . . . . . 4172 1 56 . 1 1 6 6 DT H4' H 1 4.19 0.03 . 1 . . . . . . . . 4172 1 57 . 1 1 6 6 DT H5' H 1 4.26 0.03 . 2 . . . . . . . . 4172 1 58 . 1 1 6 6 DT H5'' H 1 4.43 0.03 . 2 . . . . . . . . 4172 1 59 . 1 1 6 6 DT P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 1 60 . 1 1 7 7 DG H1 H 1 12.21 0.03 . 1 . . . . . . . . 4172 1 61 . 1 1 7 7 DG H8 H 1 7.72 0.03 . 1 . . . . . . . . 4172 1 62 . 1 1 7 7 DG H1' H 1 5.89 0.03 . 1 . . . . . . . . 4172 1 63 . 1 1 7 7 DG H2' H 1 2.54 0.03 . 1 . . . . . . . . 4172 1 64 . 1 1 7 7 DG H2'' H 1 2.72 0.03 . 1 . . . . . . . . 4172 1 65 . 1 1 7 7 DG H3' H 1 4.92 0.03 . 1 . . . . . . . . 4172 1 66 . 1 1 7 7 DG H4' H 1 4.37 0.03 . 1 . . . . . . . . 4172 1 67 . 1 1 7 7 DG P P 31 -0.63 0.03 . 1 . . . . . . . . 4172 1 68 . 1 1 8 8 DT H3 H 1 13.47 0.03 . 1 . . . . . . . . 4172 1 69 . 1 1 8 8 DT H6 H 1 7.17 0.03 . 1 . . . . . . . . 4172 1 70 . 1 1 8 8 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 71 . 1 1 8 8 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 72 . 1 1 8 8 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 1 73 . 1 1 8 8 DT H1' H 1 5.62 0.03 . 1 . . . . . . . . 4172 1 74 . 1 1 8 8 DT H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 1 75 . 1 1 8 8 DT H2'' H 1 2.39 0.03 . 1 . . . . . . . . 4172 1 76 . 1 1 8 8 DT H3' H 1 4.86 0.03 . 1 . . . . . . . . 4172 1 77 . 1 1 8 8 DT H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 1 78 . 1 1 8 8 DT P P 31 -0.48 0.03 . 1 . . . . . . . . 4172 1 79 . 1 1 9 9 DA H2 H 1 7.31 0.03 . 1 . . . . . . . . 4172 1 80 . 1 1 9 9 DA H8 H 1 8.12 0.03 . 1 . . . . . . . . 4172 1 81 . 1 1 9 9 DA H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 82 . 1 1 9 9 DA H2' H 1 2.66 0.03 . 1 . . . . . . . . 4172 1 83 . 1 1 9 9 DA H2'' H 1 2.88 0.03 . 1 . . . . . . . . 4172 1 84 . 1 1 9 9 DA H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 1 85 . 1 1 9 9 DA H4' H 1 4.38 0.03 . 1 . . . . . . . . 4172 1 86 . 1 1 9 9 DA H5' H 1 4.04 0.03 . 2 . . . . . . . . 4172 1 87 . 1 1 9 9 DA H5'' H 1 4.13 0.03 . 2 . . . . . . . . 4172 1 88 . 1 1 9 9 DA P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 1 89 . 1 1 10 10 DG H1 H 1 12.77 0.03 . 1 . . . . . . . . 4172 1 90 . 1 1 10 10 DG H8 H 1 7.58 0.03 . 1 . . . . . . . . 4172 1 91 . 1 1 10 10 DG H1' H 1 5.64 0.03 . 1 . . . . . . . . 4172 1 92 . 1 1 10 10 DG H2' H 1 2.56 0.03 . 1 . . . . . . . . 4172 1 93 . 1 1 10 10 DG H2'' H 1 2.64 0.03 . 1 . . . . . . . . 4172 1 94 . 1 1 10 10 DG H3' H 1 4.94 0.03 . 1 . . . . . . . . 4172 1 95 . 1 1 10 10 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 1 96 . 1 1 10 10 DG H5' H 1 4.14 0.03 . 2 . . . . . . . . 4172 1 97 . 1 1 10 10 DG H5'' H 1 4.22 0.03 . 2 . . . . . . . . 4172 1 98 . 1 1 10 10 DG P P 31 -0.23 0.03 . 1 . . . . . . . . 4172 1 99 . 1 1 11 11 DG H1 H 1 12.75 0.03 . 1 . . . . . . . . 4172 1 100 . 1 1 11 11 DG H8 H 1 7.44 0.03 . 1 . . . . . . . . 4172 1 101 . 1 1 11 11 DG H1' H 1 5.89 0.03 . 1 . . . . . . . . 4172 1 102 . 1 1 11 11 DG H2' H 1 2.10 0.03 . 1 . . . . . . . . 4172 1 103 . 1 1 11 11 DG H2'' H 1 2.44 0.03 . 1 . . . . . . . . 4172 1 104 . 1 1 11 11 DG H3' H 1 4.78 0.03 . 1 . . . . . . . . 4172 1 105 . 1 1 11 11 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 1 106 . 1 1 11 11 DG H5' H 1 4.20 0.03 . 2 . . . . . . . . 4172 1 107 . 1 1 11 11 DG P P 31 -0.72 0.03 . 1 . . . . . . . . 4172 1 108 . 1 1 12 12 DT H3 H 1 13.77 0.03 . 1 . . . . . . . . 4172 1 109 . 1 1 12 12 DT H6 H 1 7.28 0.03 . 1 . . . . . . . . 4172 1 110 . 1 1 12 12 DT H71 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 111 . 1 1 12 12 DT H72 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 112 . 1 1 12 12 DT H73 H 1 1.22 0.03 . 1 . . . . . . . . 4172 1 113 . 1 1 12 12 DT H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 1 114 . 1 1 12 12 DT H2' H 1 2.07 0.03 . 1 . . . . . . . . 4172 1 115 . 1 1 12 12 DT H2'' H 1 2.46 0.03 . 1 . . . . . . . . 4172 1 116 . 1 1 12 12 DT H3' H 1 4.86 0.03 . 1 . . . . . . . . 4172 1 117 . 1 1 12 12 DT H4' H 1 4.22 0.03 . 1 . . . . . . . . 4172 1 118 . 1 1 12 12 DT P P 31 -0.58 0.03 . 1 . . . . . . . . 4172 1 119 . 1 1 13 13 DC H41 H 1 6.93 0.03 . 2 . . . . . . . . 4172 1 120 . 1 1 13 13 DC H42 H 1 8.54 0.03 . 2 . . . . . . . . 4172 1 121 . 1 1 13 13 DC H5 H 1 5.69 0.03 . 1 . . . . . . . . 4172 1 122 . 1 1 13 13 DC H6 H 1 7.52 0.03 . 1 . . . . . . . . 4172 1 123 . 1 1 13 13 DC H1' H 1 5.43 0.03 . 1 . . . . . . . . 4172 1 124 . 1 1 13 13 DC H2' H 1 2.01 0.03 . 1 . . . . . . . . 4172 1 125 . 1 1 13 13 DC H2'' H 1 2.30 0.03 . 1 . . . . . . . . 4172 1 126 . 1 1 13 13 DC H3' H 1 4.83 0.03 . 1 . . . . . . . . 4172 1 127 . 1 1 13 13 DC H4' H 1 4.08 0.03 . 1 . . . . . . . . 4172 1 128 . 1 1 13 13 DC P P 31 -0.13 0.03 . 1 . . . . . . . . 4172 1 129 . 1 1 14 14 DA H2 H 1 7.77 0.03 . 1 . . . . . . . . 4172 1 130 . 1 1 14 14 DA H8 H 1 8.20 0.03 . 1 . . . . . . . . 4172 1 131 . 1 1 14 14 DA H1' H 1 6.03 0.03 . 1 . . . . . . . . 4172 1 132 . 1 1 14 14 DA H2' H 1 2.73 0.03 . 1 . . . . . . . . 4172 1 133 . 1 1 14 14 DA H2'' H 1 2.87 0.03 . 1 . . . . . . . . 4172 1 134 . 1 1 14 14 DA H3' H 1 5.04 0.03 . 1 . . . . . . . . 4172 1 135 . 1 1 14 14 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 1 136 . 1 1 14 14 DA P P 31 -0.31 0.03 . 1 . . . . . . . . 4172 1 137 . 1 1 15 15 DG H1 H 1 13.12 0.03 . 1 . . . . . . . . 4172 1 138 . 1 1 15 15 DG H8 H 1 7.71 0.03 . 1 . . . . . . . . 4172 1 139 . 1 1 15 15 DG H1' H 1 6.03 0.03 . 1 . . . . . . . . 4172 1 140 . 1 1 15 15 DG H2' H 1 2.29 0.03 . 1 . . . . . . . . 4172 1 141 . 1 1 15 15 DG H2'' H 1 2.48 0.03 . 1 . . . . . . . . 4172 1 142 . 1 1 15 15 DG H3' H 1 4.64 0.03 . 1 . . . . . . . . 4172 1 143 . 1 1 15 15 DG H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 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_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4172 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4172 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 . 2 2 1 1 DC H41 H 1 7.09 0.03 . 2 . . . . . . . . 4172 2 2 . 2 2 1 1 DC H42 H 1 7.92 0.03 . 2 . . . . . . . . 4172 2 3 . 2 2 1 1 DC H5 H 1 5.91 0.03 . 1 . . . . . . . . 4172 2 4 . 2 2 1 1 DC H6 H 1 7.78 0.03 . 1 . . . . . . . . 4172 2 5 . 2 2 1 1 DC H1' H 1 5.90 0.03 . 1 . . . . . . . . 4172 2 6 . 2 2 1 1 DC H2' H 1 2.09 0.03 . 1 . . . . . . . . 4172 2 7 . 2 2 1 1 DC H2'' H 1 2.53 0.03 . 1 . . . . . . . . 4172 2 8 . 2 2 1 1 DC H3' H 1 4.66 0.03 . 1 . . . . . . . . 4172 2 9 . 2 2 1 1 DC H4' H 1 4.09 0.03 . 1 . . . . . . . . 4172 2 10 . 2 2 1 1 DC H5' H 1 3.72 0.03 . 2 . . . . . . . . 4172 2 11 . 2 2 1 1 DC H5'' H 1 3.78 0.03 . 2 . . . . . . . . 4172 2 12 . 2 2 1 1 DC P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 2 13 . 2 2 2 2 DT H3 H 1 14.04 0.03 . 1 . . . . . . . . 4172 2 14 . 2 2 2 2 DT H6 H 1 7.44 0.03 . 1 . . . . . . . . 4172 2 15 . 2 2 2 2 DT H71 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 16 . 2 2 2 2 DT H72 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 17 . 2 2 2 2 DT H73 H 1 1.69 0.03 . 1 . . . . . . . . 4172 2 18 . 2 2 2 2 DT H1' H 1 5.71 0.03 . 1 . . . . . . . . 4172 2 19 . 2 2 2 2 DT H2' H 1 2.09 0.03 . 1 . . . . . . . . 4172 2 20 . 2 2 2 2 DT H2'' H 1 2.41 0.03 . 1 . . . . . . . . 4172 2 21 . 2 2 2 2 DT H3' H 1 4.87 0.03 . 1 . . . . . . . . 4172 2 22 . 2 2 2 2 DT H4' H 1 4.14 0.03 . 1 . . . . . . . . 4172 2 23 . 2 2 2 2 DT P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 2 24 . 2 2 3 3 DG H1 H 1 12.68 0.03 . 1 . . . . . . . . 4172 2 25 . 2 2 3 3 DG H8 H 1 7.92 0.03 . 1 . . . . . . . . 4172 2 26 . 2 2 3 3 DG H1' H 1 5.54 0.03 . 1 . . . . . . . . 4172 2 27 . 2 2 3 3 DG H2' H 1 2.71 0.03 . 1 . . . . . . . . 4172 2 28 . 2 2 3 3 DG H2'' H 1 2.78 0.03 . 1 . . . . . . . . 4172 2 29 . 2 2 3 3 DG H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 2 30 . 2 2 3 3 DG H4' H 1 4.36 0.03 . 1 . . . . . . . . 4172 2 31 . 2 2 3 3 DG H5' H 1 4.05 0.03 . 2 . . . . . . . . 4172 2 32 . 2 2 3 3 DG H5'' H 1 4.15 0.03 . 2 . . . . . . . . 4172 2 33 . 2 2 3 3 DG P P 31 -0.24 0.03 . 1 . . . . . . . . 4172 2 34 . 2 2 4 4 DA H2 H 1 7.82 0.03 . 1 . . . . . . . . 4172 2 35 . 2 2 4 4 DA H8 H 1 8.18 0.03 . 1 . . . . . . . . 4172 2 36 . 2 2 4 4 DA H1' H 1 6.23 0.03 . 1 . . . . . . . . 4172 2 37 . 2 2 4 4 DA H2' H 1 2.70 0.03 . 1 . . . . . . . . 4172 2 38 . 2 2 4 4 DA H2'' H 1 2.90 0.03 . 1 . . . . . . . . 4172 2 39 . 2 2 4 4 DA H3' H 1 5.03 0.03 . 1 . . . . . . . . 4172 2 40 . 2 2 4 4 DA H4' H 1 4.48 0.03 . 1 . . . . . . . . 4172 2 41 . 2 2 4 4 DA H5' H 1 4.24 0.03 . 2 . . . . . . . . 4172 2 42 . 2 2 4 4 DA H5'' H 1 4.35 0.03 . 2 . . . . . . . . 4172 2 43 . 2 2 4 4 DA P P 31 -0.51 0.03 . 1 . . . . . . . . 4172 2 44 . 2 2 5 5 DC H41 H 1 6.58 0.03 . 2 . . . . . . . . 4172 2 45 . 2 2 5 5 DC H42 H 1 7.95 0.03 . 2 . . . . . . . . 4172 2 46 . 2 2 5 5 DC H5 H 1 5.21 0.03 . 1 . . . . . . . . 4172 2 47 . 2 2 5 5 DC H6 H 1 7.22 0.03 . 1 . . . . . . . . 4172 2 48 . 2 2 5 5 DC H1' H 1 5.77 0.03 . 1 . . . . . . . . 4172 2 49 . 2 2 5 5 DC H2' H 1 2.04 0.03 . 1 . . . . . . . . 4172 2 50 . 2 2 5 5 DC H2'' H 1 2.42 0.03 . 1 . . . . . . . . 4172 2 51 . 2 2 5 5 DC H3' H 1 4.74 0.03 . 1 . . . . . . . . 4172 2 52 . 2 2 5 5 DC H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 2 53 . 2 2 5 5 DC P P 31 -0.41 0.03 . 1 . . . . . . . . 4172 2 54 . 2 2 6 6 DC H41 H 1 6.80 0.03 . 2 . . . . . . . . 4172 2 55 . 2 2 6 6 DC H42 H 1 8.21 0.03 . 2 . . . . . . . . 4172 2 56 . 2 2 6 6 DC H5 H 1 5.40 0.03 . 1 . . . . . . . . 4172 2 57 . 2 2 6 6 DC H6 H 1 7.42 0.03 . 1 . . . . . . . . 4172 2 58 . 2 2 6 6 DC H1' H 1 5.82 0.03 . 1 . . . . . . . . 4172 2 59 . 2 2 6 6 DC H2' H 1 2.02 0.03 . 1 . . . . . . . . 4172 2 60 . 2 2 6 6 DC H2'' H 1 2.44 0.03 . 1 . . . . . . . . 4172 2 61 . 2 2 6 6 DC H3' H 1 4.72 0.03 . 1 . . . . . . . . 4172 2 62 . 2 2 6 6 DC H4' H 1 4.12 0.03 . 1 . . . . . . . . 4172 2 63 . 2 2 6 6 DC P P 31 -0.67 0.03 . 1 . . . . . . . . 4172 2 64 . 2 2 7 7 DT H3 H 1 13.58 0.03 . 1 . . . . . . . . 4172 2 65 . 2 2 7 7 DT H6 H 1 7.36 0.03 . 1 . . . . . . . . 4172 2 66 . 2 2 7 7 DT H71 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 67 . 2 2 7 7 DT H72 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 68 . 2 2 7 7 DT H73 H 1 1.61 0.03 . 1 . . . . . . . . 4172 2 69 . 2 2 7 7 DT H1' H 1 5.66 0.03 . 1 . . . . . . . . 4172 2 70 . 2 2 7 7 DT H2' H 1 2.10 0.03 . 1 . . . . . . . . 4172 2 71 . 2 2 7 7 DT H2'' H 1 2.45 0.03 . 1 . . . . . . . . 4172 2 72 . 2 2 7 7 DT H3' H 1 4.87 0.03 . 1 . . . . . . . . 4172 2 73 . 2 2 7 7 DT H4' H 1 4.15 0.03 . 1 . . . . . . . . 4172 2 74 . 2 2 7 7 DT P P 31 -0.48 0.03 . 1 . . . . . . . . 4172 2 75 . 2 2 8 8 DA H2 H 1 7.31 0.03 . 1 . . . . . . . . 4172 2 76 . 2 2 8 8 DA H8 H 1 8.25 0.03 . 1 . . . . . . . . 4172 2 77 . 2 2 8 8 DA H1' H 1 6.17 0.03 . 1 . . . . . . . . 4172 2 78 . 2 2 8 8 DA H2' H 1 2.69 0.03 . 1 . . . . . . . . 4172 2 79 . 2 2 8 8 DA H2'' H 1 2.86 0.03 . 1 . . . . . . . . 4172 2 80 . 2 2 8 8 DA H3' H 1 5.02 0.03 . 1 . . . . . . . . 4172 2 81 . 2 2 8 8 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 2 82 . 2 2 8 8 DA H5' H 1 4.06 0.03 . 2 . . . . . . . . 4172 2 83 . 2 2 8 8 DA H5'' H 1 4.14 0.03 . 2 . . . . . . . . 4172 2 84 . 2 2 8 8 DA P P 31 -0.43 0.03 . 1 . . . . . . . . 4172 2 85 . 2 2 9 9 DC H41 H 1 6.59 0.03 . 2 . . . . . . . . 4172 2 86 . 2 2 9 9 DC H42 H 1 8.05 0.03 . 2 . . . . . . . . 4172 2 87 . 2 2 9 9 DC H5 H 1 5.31 0.03 . 1 . . . . . . . . 4172 2 88 . 2 2 9 9 DC H6 H 1 7.28 0.03 . 1 . . . . . . . . 4172 2 89 . 2 2 9 9 DC H1' H 1 5.48 0.03 . 1 . . . . . . . . 4172 2 90 . 2 2 9 9 DC H2' H 1 2.02 0.03 . 1 . . . . . . . . 4172 2 91 . 2 2 9 9 DC H2'' H 1 2.37 0.03 . 1 . . . . . . . . 4172 2 92 . 2 2 9 9 DC H3' H 1 4.79 0.03 . 1 . . . . . . . . 4172 2 93 . 2 2 9 9 DC H4' H 1 4.19 0.03 . 1 . . . . . . . . 4172 2 94 . 2 2 9 9 DC P P 31 -0.32 0.03 . 1 . . . . . . . . 4172 2 95 . 2 2 10 10 DA H2 H 1 7.44 0.03 . 1 . . . . . . . . 4172 2 96 . 2 2 10 10 DA H8 H 1 8.20 0.03 . 1 . . . . . . . . 4172 2 97 . 2 2 10 10 DA H1' H 1 6.21 0.03 . 1 . . . . . . . . 4172 2 98 . 2 2 10 10 DA H2' H 1 2.66 0.03 . 1 . . . . . . . . 4172 2 99 . 2 2 10 10 DA H2'' H 1 2.93 0.03 . 1 . . . . . . . . 4172 2 100 . 2 2 10 10 DA H3' H 1 4.99 0.03 . 1 . . . . . . . . 4172 2 101 . 2 2 10 10 DA H4' H 1 4.40 0.03 . 1 . . . . . . . . 4172 2 102 . 2 2 10 10 DA P P 31 -0.67 0.03 . 1 . . . . . . . . 4172 2 103 . 2 2 11 11 DT H3 H 1 13.80 0.03 . 1 . . . . . . . . 4172 2 104 . 2 2 11 11 DT H6 H 1 7.19 0.03 . 1 . . . . . . . . 4172 2 105 . 2 2 11 11 DT H71 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 106 . 2 2 11 11 DT H72 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 107 . 2 2 11 11 DT H73 H 1 1.33 0.03 . 1 . . . . . . . . 4172 2 108 . 2 2 11 11 DT H1' H 1 5.96 0.03 . 1 . . . . . . . . 4172 2 109 . 2 2 11 11 DT H2' H 1 2.03 0.03 . 1 . . . . . . . . 4172 2 110 . 2 2 11 11 DT H2'' H 1 2.55 0.03 . 1 . . . . . . . . 4172 2 111 . 2 2 11 11 DT H3' H 1 4.84 0.03 . 1 . . . . . . . . 4172 2 112 . 2 2 11 11 DT H4' H 1 4.09 0.03 . 1 . . . . . . . . 4172 2 113 . 2 2 11 11 DT P P 31 -0.64 0.03 . 1 . . . . . . . . 4172 2 114 . 2 2 12 12 DT H3 H 1 13.20 0.03 . 1 . . . . . . . . 4172 2 115 . 2 2 12 12 DT H6 H 1 7.42 0.03 . 1 . . . . . . . . 4172 2 116 . 2 2 12 12 DT H71 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 117 . 2 2 12 12 DT H72 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 118 . 2 2 12 12 DT H73 H 1 1.59 0.03 . 1 . . . . . . . . 4172 2 119 . 2 2 12 12 DT H1' H 1 6.10 0.03 . 1 . . . . . . . . 4172 2 120 . 2 2 12 12 DT H2' H 1 2.22 0.03 . 1 . . . . . . . . 4172 2 121 . 2 2 12 12 DT H2'' H 1 2.55 0.03 . 1 . . . . . . . . 4172 2 122 . 2 2 12 12 DT H3' H 1 4.91 0.03 . 1 . . . . . . . . 4172 2 123 . 2 2 12 12 DT H4' H 1 4.23 0.03 . 1 . . . . . . . . 4172 2 124 . 2 2 12 12 DT P P 31 -0.38 0.03 . 1 . . . . . . . . 4172 2 125 . 2 2 13 13 DC H41 H 1 7.07 0.03 . 2 . . . . . . . . 4172 2 126 . 2 2 13 13 DC H42 H 1 8.34 0.03 . 2 . . . . . . . . 4172 2 127 . 2 2 13 13 DC H5 H 1 5.69 0.03 . 1 . . . . . . . . 4172 2 128 . 2 2 13 13 DC H6 H 1 7.58 0.03 . 1 . . . . . . . . 4172 2 129 . 2 2 13 13 DC H1' H 1 6.02 0.03 . 1 . . . . . . . . 4172 2 130 . 2 2 13 13 DC H2' H 1 2.08 0.03 . 1 . . . . . . . . 4172 2 131 . 2 2 13 13 DC H2'' H 1 2.43 0.03 . 1 . . . . . . . . 4172 2 132 . 2 2 13 13 DC H3' H 1 4.82 0.03 . 1 . . . . . . . . 4172 2 133 . 2 2 13 13 DC H4' H 1 4.18 0.03 . 1 . . . . . . . . 4172 2 134 . 2 2 13 13 DC P P 31 -0.37 0.03 . 1 . . . . . . . . 4172 2 135 . 2 2 14 14 DT H3 H 1 13.82 0.03 . 1 . . . . . . . . 4172 2 136 . 2 2 14 14 DT H6 H 1 7.38 0.03 . 1 . . . . . . . . 4172 2 137 . 2 2 14 14 DT H71 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 138 . 2 2 14 14 DT H72 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 139 . 2 2 14 14 DT H73 H 1 1.75 0.03 . 1 . . . . . . . . 4172 2 140 . 2 2 14 14 DT H1' H 1 5.97 0.03 . 1 . . . . . . . . 4172 2 141 . 2 2 14 14 DT H2' H 1 2.05 0.03 . 1 . . . . . . . . 4172 2 142 . 2 2 14 14 DT H2'' H 1 2.33 0.03 . 1 . . . . . . . . 4172 2 143 . 2 2 14 14 DT H3' H 1 4.84 0.03 . 1 . . . . . . . . 4172 2 144 . 2 2 14 14 DT H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 2 145 . 2 2 14 14 DT P P 31 -0.18 0.03 . 1 . . . . . . . . 4172 2 146 . 2 2 15 15 DA H8 H 1 8.29 0.03 . 1 . . . . . . . . 4172 2 147 . 2 2 15 15 DA H1' H 1 6.34 0.03 . 1 . . . . . . . . 4172 2 148 . 2 2 15 15 DA H2' H 1 2.50 0.03 . 1 . . . . . . . . 4172 2 149 . 2 2 15 15 DA H2'' H 1 2.73 0.03 . 1 . . . . . . . . 4172 2 150 . 2 2 15 15 DA H3' H 1 4.73 0.03 . 1 . . . . . . . . 4172 2 151 . 2 2 15 15 DA H4' H 1 4.21 0.03 . 1 . . . . . . . . 4172 2 152 . 2 2 15 15 DA H5' H 1 4.04 0.03 . 2 . . . . . . . . 4172 2 153 . 2 2 15 15 DA H5'' H 1 4.10 0.03 . 2 . . . . . . . . 4172 2 stop_ save_