################################### # 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_SRY-14mer-c1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SRY-14mer-c1 _Assigned_chem_shift_list.Entry_ID 4555 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $SRY-14mer . 4555 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 DC H5 H 1 5.97 .03 . 1 . . . . . . . . 4555 1 2 . 1 1 1 1 DC H6 H 1 7.80 .03 . 1 . . . . . . . . 4555 1 3 . 1 1 1 1 DC H1' H 1 6.01 .03 . 1 . . . . . . . . 4555 1 4 . 1 1 1 1 DC H2' H 1 2.23 .03 . 1 . . . . . . . . 4555 1 5 . 1 1 1 1 DC H2'' H 1 2.57 .03 . 1 . . . . . . . . 4555 1 6 . 1 1 1 1 DC H3' H 1 4.70 .03 . 1 . . . . . . . . 4555 1 7 . 1 1 1 1 DC H4' H 1 4.13 .03 . 1 . . . . . . . . 4555 1 8 . 1 1 1 1 DC P P 31 -4.02 .03 . 1 . . . . . . . . 4555 1 9 . 1 1 2 2 DC H41 H 1 6.93 .03 . 2 . . . . . . . . 4555 1 10 . 1 1 2 2 DC H42 H 1 8.36 .03 . 2 . . . . . . . . 4555 1 11 . 1 1 2 2 DC H5 H 1 5.71 .03 . 1 . . . . . . . . 4555 1 12 . 1 1 2 2 DC H6 H 1 7.68 .03 . 1 . . . . . . . . 4555 1 13 . 1 1 2 2 DC H1' H 1 6.05 .03 . 1 . . . . . . . . 4555 1 14 . 1 1 2 2 DC H2' H 1 2.18 .03 . 1 . . . . . . . . 4555 1 15 . 1 1 2 2 DC H2'' H 1 2.43 .03 . 5 . . . . . . . . 4555 1 16 . 1 1 2 2 DC H3' H 1 4.85 .03 . 1 . . . . . . . . 4555 1 17 . 1 1 2 2 DC H4' H 1 4.21 .03 . 1 . . . . . . . . 4555 1 18 . 1 1 2 2 DC P P 31 -4.24 .03 . 1 . . . . . . . . 4555 1 19 . 1 1 3 3 DT H3 H 1 13.85 .03 . 1 . . . . . . . . 4555 1 20 . 1 1 3 3 DT H6 H 1 7.35 .03 . 1 . . . . . . . . 4555 1 21 . 1 1 3 3 DT H71 H 1 1.69 .03 . 1 . . . . . . . . 4555 1 22 . 1 1 3 3 DT H72 H 1 1.69 .03 . 1 . . . . . . . . 4555 1 23 . 1 1 3 3 DT H73 H 1 1.69 .03 . 1 . . . . . . . . 4555 1 24 . 1 1 3 3 DT H1' H 1 5.76 .03 . 1 . . . . . . . . 4555 1 25 . 1 1 3 3 DT H2' H 1 2.14 .03 . 1 . . . . . . . . 4555 1 26 . 1 1 3 3 DT H2'' H 1 2.47 .03 . 1 . . . . . . . . 4555 1 27 . 1 1 3 3 DT H3' H 1 4.89 .03 . 1 . . . . . . . . 4555 1 28 . 1 1 3 3 DT H4' H 1 4.17 .03 . 1 . . . . . . . . 4555 1 29 . 1 1 3 3 DT P P 31 -4.15 .03 . 1 . . . . . . . . 4555 1 30 . 1 1 4 4 DG H1 H 1 12.74 .03 . 1 . . . . . . . . 4555 1 31 . 1 1 4 4 DG H8 H 1 7.91 .03 . 1 . . . . . . . . 4555 1 32 . 1 1 4 4 DG H1' H 1 5.88 .03 . 1 . . . . . . . . 4555 1 33 . 1 1 4 4 DG H2' H 1 2.66 .03 . 1 . . . . . . . . 4555 1 34 . 1 1 4 4 DG H2'' H 1 2.71 .03 . 1 . . . . . . . . 4555 1 35 . 1 1 4 4 DG H3' H 1 5.00 .03 . 1 . . . . . . . . 4555 1 36 . 1 1 4 4 DG H4' H 1 4.39 .03 . 1 . . . . . . . . 4555 1 37 . 1 1 4 4 DG P P 31 -4.17 .03 . 1 . . . . . . . . 4555 1 38 . 1 1 5 5 DC H41 H 1 6.34 .03 . 2 . . . . . . . . 4555 1 39 . 1 1 5 5 DC H42 H 1 8.25 .03 . 2 . . . . . . . . 4555 1 40 . 1 1 5 5 DC H5 H 1 5.42 .03 . 1 . . . . . . . . 4555 1 41 . 1 1 5 5 DC H6 H 1 7.34 .03 . 1 . . . . . . . . 4555 1 42 . 1 1 5 5 DC H1' H 1 5.58 .03 . 1 . . . . . . . . 4555 1 43 . 1 1 5 5 DC H2' H 1 1.94 .03 . 1 . . . . . . . . 4555 1 44 . 1 1 5 5 DC H2'' H 1 2.33 .03 . 1 . . . . . . . . 4555 1 45 . 1 1 5 5 DC H3' H 1 4.81 .03 . 1 . . . . . . . . 4555 1 46 . 1 1 5 5 DC H4' H 1 4.16 .03 . 1 . . . . . . . . 4555 1 47 . 1 1 5 5 DC H5' H 1 4.03 .03 . 2 . . . . . . . . 4555 1 48 . 1 1 5 5 DC H5'' H 1 4.22 .03 . 2 . . . . . . . . 4555 1 49 . 1 1 5 5 DC P P 31 -4.20 .03 . 1 . . . . . . . . 4555 1 50 . 1 1 6 6 DA H2 H 1 7.61 .03 . 1 . . . . . . . . 4555 1 51 . 1 1 6 6 DA H8 H 1 8.22 .03 . 1 . . . . . . . . 4555 1 52 . 1 1 6 6 DA H1' H 1 6.12 .03 . 1 . . . . . . . . 4555 1 53 . 1 1 6 6 DA H2' H 1 2.65 .03 . 1 . . . . . . . . 4555 1 54 . 1 1 6 6 DA H2'' H 1 2.82 .03 . 1 . . . . . . . . 4555 1 55 . 1 1 6 6 DA H3' H 1 4.99 .03 . 1 . . . . . . . . 4555 1 56 . 1 1 6 6 DA H4' H 1 4.37 .03 . 1 . . . . . . . . 4555 1 57 . 1 1 6 6 DA P P 31 -4.39 .03 . 1 . . . . . . . . 4555 1 58 . 1 1 7 7 DC H41 H 1 6.39 .03 . 2 . . . . . . . . 4555 1 59 . 1 1 7 7 DC H42 H 1 8.15 .03 . 1 . . . . . . . . 4555 1 60 . 1 1 7 7 DC H5 H 1 5.31 .03 . 1 . . . . . . . . 4555 1 61 . 1 1 7 7 DC H6 H 1 7.20 .03 . 1 . . . . . . . . 4555 1 62 . 1 1 7 7 DC H1' H 1 5.29 .03 . 1 . . . . . . . . 4555 1 63 . 1 1 7 7 DC H2' H 1 1.77 .03 . 1 . . . . . . . . 4555 1 64 . 1 1 7 7 DC H2'' H 1 2.14 .03 . 1 . . . . . . . . 4555 1 65 . 1 1 7 7 DC H3' H 1 4.74 .03 . 1 . . . . . . . . 4555 1 66 . 1 1 7 7 DC H4' H 1 4.06 .03 . 1 . . . . . . . . 4555 1 67 . 1 1 7 7 DC H5' H 1 3.96 .03 . 2 . . . . . . . . 4555 1 68 . 1 1 7 7 DC H5'' H 1 4.18 .03 . 2 . . . . . . . . 4555 1 69 . 1 1 7 7 DC P P 31 -4.14 .03 . 1 . . . . . . . . 4555 1 70 . 1 1 8 8 DA H2 H 1 7.09 .03 . 1 . . . . . . . . 4555 1 71 . 1 1 8 8 DA H8 H 1 8.11 .03 . 1 . . . . . . . . 4555 1 72 . 1 1 8 8 DA H1' H 1 5.73 .03 . 1 . . . . . . . . 4555 1 73 . 1 1 8 8 DA H2' H 1 2.65 .03 . 1 . . . . . . . . 4555 1 74 . 1 1 8 8 DA H2'' H 1 2.81 .03 . 1 . . . . . . . . 4555 1 75 . 1 1 8 8 DA H3' H 1 5.00 .03 . 1 . . . . . . . . 4555 1 76 . 1 1 8 8 DA H4' H 1 4.32 .03 . 1 . . . . . . . . 4555 1 77 . 1 1 8 8 DA P P 31 -4.32 .03 . 1 . . . . . . . . 4555 1 78 . 1 1 9 9 DA H2 H 1 7.12 .03 . 1 . . . . . . . . 4555 1 79 . 1 1 9 9 DA H8 H 1 8.07 .03 . 1 . . . . . . . . 4555 1 80 . 1 1 9 9 DA H1' H 1 5.82 .03 . 1 . . . . . . . . 4555 1 81 . 1 1 9 9 DA H2' H 1 2.61 .03 . 1 . . . . . . . . 4555 1 82 . 1 1 9 9 DA H2'' H 1 2.81 .03 . 1 . . . . . . . . 4555 1 83 . 1 1 9 9 DA H3' H 1 5.03 .03 . 1 . . . . . . . . 4555 1 84 . 1 1 9 9 DA H4' H 1 4.41 .03 . 1 . . . . . . . . 4555 1 85 . 1 1 9 9 DA P P 31 -4.23 .03 . 1 . . . . . . . . 4555 1 86 . 1 1 10 10 DA H2 H 1 7.56 .03 . 1 . . . . . . . . 4555 1 87 . 1 1 10 10 DA H8 H 1 8.02 .03 . 1 . . . . . . . . 4555 1 88 . 1 1 10 10 DA H1' H 1 6.03 .03 . 1 . . . . . . . . 4555 1 89 . 1 1 10 10 DA H2' H 1 2.53 .03 . 1 . . . . . . . . 4555 1 90 . 1 1 10 10 DA H2'' H 1 2.81 .03 . 1 . . . . . . . . 4555 1 91 . 1 1 10 10 DA H3' H 1 4.98 .03 . 1 . . . . . . . . 4555 1 92 . 1 1 10 10 DA H4' H 1 4.42 .03 . 1 . . . . . . . . 4555 1 93 . 1 1 10 10 DA P P 31 -4.28 .03 . 1 . . . . . . . . 4555 1 94 . 1 1 11 11 DC H41 H 1 6.37 .03 . 2 . . . . . . . . 4555 1 95 . 1 1 11 11 DC H42 H 1 7.92 .03 . 2 . . . . . . . . 4555 1 96 . 1 1 11 11 DC H5 H 1 5.17 .03 . 1 . . . . . . . . 4555 1 97 . 1 1 11 11 DC H6 H 1 7.15 .03 . 1 . . . . . . . . 4555 1 98 . 1 1 11 11 DC H1' H 1 5.49 .03 . 1 . . . . . . . . 4555 1 99 . 1 1 11 11 DC H2' H 1 1.86 .03 . 1 . . . . . . . . 4555 1 100 . 1 1 11 11 DC H2'' H 1 2.29 .03 . 1 . . . . . . . . 4555 1 101 . 1 1 11 11 DC H3' H 1 4.75 .03 . 1 . . . . . . . . 4555 1 102 . 1 1 11 11 DC H4' H 1 4.13 .03 . 1 . . . . . . . . 4555 1 103 . 1 1 11 11 DC H5' H 1 4.04 .03 . 2 . . . . . . . . 4555 1 104 . 1 1 11 11 DC H5'' H 1 4.24 .03 . 2 . . . . . . . . 4555 1 105 . 1 1 11 11 DC P P 31 -4.17 .03 . 1 . . . . . . . . 4555 1 106 . 1 1 12 12 DA H2 H 1 7.74 .03 . 1 . . . . . . . . 4555 1 107 . 1 1 12 12 DA H8 H 1 8.18 .03 . 1 . . . . . . . . 4555 1 108 . 1 1 12 12 DA H1' H 1 6.18 .03 . 1 . . . . . . . . 4555 1 109 . 1 1 12 12 DA H2' H 1 2.66 .03 . 1 . . . . . . . . 4555 1 110 . 1 1 12 12 DA H2'' H 1 2.85 .03 . 1 . . . . . . . . 4555 1 111 . 1 1 12 12 DA H3' H 1 5.00 .03 . 1 . . . . . . . . 4555 1 112 . 1 1 12 12 DA H4' H 1 4.38 .03 . 1 . . . . . . . . 4555 1 113 . 1 1 12 12 DA H5' H 1 4.15 .03 . 2 . . . . . . . . 4555 1 114 . 1 1 12 12 DA H5'' H 1 4.27 .03 . 2 . . . . . . . . 4555 1 115 . 1 1 12 12 DA P P 31 -4.21 .03 . 1 . . . . . . . . 4555 1 116 . 1 1 13 13 DC H41 H 1 6.56 .03 . 2 . . . . . . . . 4555 1 117 . 1 1 13 13 DC H42 H 1 8.15 .03 . 2 . . . . . . . . 4555 1 118 . 1 1 13 13 DC H5 H 1 5.34 .03 . 1 . . . . . . . . 4555 1 119 . 1 1 13 13 DC H6 H 1 7.32 .03 . 1 . . . . . . . . 4555 1 120 . 1 1 13 13 DC H1' H 1 5.96 .03 . 1 . . . . . . . . 4555 1 121 . 1 1 13 13 DC H2' H 1 2.06 .03 . 1 . . . . . . . . 4555 1 122 . 1 1 13 13 DC H2'' H 1 2.40 .03 . 1 . . . . . . . . 4555 1 123 . 1 1 13 13 DC H3' H 1 4.78 .03 . 1 . . . . . . . . 4555 1 124 . 1 1 13 13 DC H4' H 1 4.17 .03 . 1 . . . . . . . . 4555 1 125 . 1 1 13 13 DC H5' H 1 4.04 .03 . 2 . . . . . . . . 4555 1 126 . 1 1 13 13 DC H5'' H 1 4.27 .03 . 2 . . . . . . . . 4555 1 127 . 1 1 13 13 DC P P 31 -3.87 .03 . 1 . . . . . . . . 4555 1 128 . 1 1 14 14 DC H5 H 1 5.70 .03 . 1 . . . . . . . . 4555 1 129 . 1 1 14 14 DC H6 H 1 7.61 .03 . 1 . . . . . . . . 4555 1 130 . 1 1 14 14 DC H1' H 1 6.21 .03 . 1 . . . . . . . . 4555 1 131 . 1 1 14 14 DC H2' H 1 2.23 .03 . 1 . . . . . . . . 4555 1 132 . 1 1 14 14 DC H2'' H 1 2.27 .03 . 1 . . . . . . . . 4555 1 133 . 1 1 14 14 DC H3' H 1 4.53 .03 . 1 . . . . . . . . 4555 1 134 . 1 1 14 14 DC H4' H 1 4.04 .03 . 1 . . . . . . . . 4555 1 135 . 1 1 14 14 DC H5' H 1 4.14 .03 . 2 . . . . . . . . 4555 1 136 . 1 1 14 14 DC H5'' H 1 4.17 .03 . 2 . . . . . . . . 4555 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_SRY-14mer-c2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SRY-14mer-c2 _Assigned_chem_shift_list.Entry_ID 4555 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $SRY-14mer . 4555 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 DG H8 H 1 7.84 .03 . 1 . . . . . . . . 4555 2 2 . 2 2 1 1 DG H1' H 1 5.72 .03 . 1 . . . . . . . . 4555 2 3 . 2 2 1 1 DG H2' H 1 2.56 .03 . 1 . . . . . . . . 4555 2 4 . 2 2 1 1 DG H2'' H 1 2.76 .03 . 1 . . . . . . . . 4555 2 5 . 2 2 1 1 DG H3' H 1 4.81 .03 . 1 . . . . . . . . 4555 2 6 . 2 2 1 1 DG H4' H 1 4.18 .03 . 1 . . . . . . . . 4555 2 7 . 2 2 1 1 DG H5' H 1 3.70 .03 . 2 . . . . . . . . 4555 2 8 . 2 2 1 1 DG H5'' H 1 3.70 .03 . 2 . . . . . . . . 4555 2 9 . 2 2 1 1 DG P P 31 -3.90 .03 . 1 . . . . . . . . 4555 2 10 . 2 2 2 2 DG H1 H 1 12.77 .03 . 1 . . . . . . . . 4555 2 11 . 2 2 2 2 DG H8 H 1 7.84 .03 . 1 . . . . . . . . 4555 2 12 . 2 2 2 2 DG H1' H 1 6.03 .03 . 1 . . . . . . . . 4555 2 13 . 2 2 2 2 DG H2' H 1 2.66 .03 . 1 . . . . . . . . 4555 2 14 . 2 2 2 2 DG H2'' H 1 2.83 .03 . 1 . . . . . . . . 4555 2 15 . 2 2 2 2 DG H3' H 1 4.98 .03 . 1 . . . . . . . . 4555 2 16 . 2 2 2 2 DG H4' H 1 4.42 .03 . 1 . . . . . . . . 4555 2 17 . 2 2 2 2 DG P P 31 -4.41 .03 . 1 . . . . . . . . 4555 2 18 . 2 2 3 3 DT H3 H 1 13.46 .03 . 1 . . . . . . . . 4555 2 19 . 2 2 3 3 DT H6 H 1 7.24 .03 . 1 . . . . . . . . 4555 2 20 . 2 2 3 3 DT H71 H 1 1.42 .03 . 1 . . . . . . . . 4555 2 21 . 2 2 3 3 DT H72 H 1 1.42 .03 . 1 . . . . . . . . 4555 2 22 . 2 2 3 3 DT H73 H 1 1.42 .03 . 1 . . . . . . . . 4555 2 23 . 2 2 3 3 DT H1' H 1 5.89 .03 . 1 . . . . . . . . 4555 2 24 . 2 2 3 3 DT H2' H 1 2.21 .03 . 1 . . . . . . . . 4555 2 25 . 2 2 3 3 DT H2'' H 1 2.55 .03 . 1 . . . . . . . . 4555 2 26 . 2 2 3 3 DT H3' H 1 4.91 .03 . 1 . . . . . . . . 4555 2 27 . 2 2 3 3 DT H4' H 1 4.26 .03 . 1 . . . . . . . . 4555 2 28 . 2 2 3 3 DT P P 31 -4.15 .03 . 1 . . . . . . . . 4555 2 29 . 2 2 4 4 DG H1 H 1 12.51 .03 . 1 . . . . . . . . 4555 2 30 . 2 2 4 4 DG H8 H 1 7.87 .03 . 1 . . . . . . . . 4555 2 31 . 2 2 4 4 DG H1' H 1 6.03 .03 . 1 . . . . . . . . 4555 2 32 . 2 2 4 4 DG H2' H 1 2.84 .03 . 1 . . . . . . . . 4555 2 33 . 2 2 4 4 DG H3' H 1 4.97 .03 . 1 . . . . . . . . 4555 2 34 . 2 2 4 4 DG H4' H 1 4.42 .03 . 1 . . . . . . . . 4555 2 35 . 2 2 4 4 DG P P 31 -4.41 .03 . 1 . . . . . . . . 4555 2 36 . 2 2 5 5 DT H3 H 1 13.79 .03 . 1 . . . . . . . . 4555 2 37 . 2 2 5 5 DT H6 H 1 7.27 .03 . 1 . . . . . . . . 4555 2 38 . 2 2 5 5 DT H71 H 1 1.36 .03 . 1 . . . . . . . . 4555 2 39 . 2 2 5 5 DT H72 H 1 1.36 .03 . 1 . . . . . . . . 4555 2 40 . 2 2 5 5 DT H73 H 1 1.36 .03 . 1 . . . . . . . . 4555 2 41 . 2 2 5 5 DT H1' H 1 6.04 .03 . 1 . . . . . . . . 4555 2 42 . 2 2 5 5 DT H2' H 1 2.17 .03 . 1 . . . . . . . . 4555 2 43 . 2 2 5 5 DT H2'' H 1 2.60 .03 . 1 . . . . . . . . 4555 2 44 . 2 2 5 5 DT H3' H 1 4.87 .03 . 1 . . . . . . . . 4555 2 45 . 2 2 5 5 DT H4' H 1 4.30 .03 . 1 . . . . . . . . 4555 2 46 . 2 2 5 5 DT P P 31 -4.37 .03 . 1 . . . . . . . . 4555 2 47 . 2 2 6 6 DT H3 H 1 13.84 .03 . 1 . . . . . . . . 4555 2 48 . 2 2 6 6 DT H6 H 1 7.45 .03 . 1 . . . . . . . . 4555 2 49 . 2 2 6 6 DT H71 H 1 1.61 .03 . 1 . . . . . . . . 4555 2 50 . 2 2 6 6 DT H72 H 1 1.61 .03 . 1 . . . . . . . . 4555 2 51 . 2 2 6 6 DT H73 H 1 1.61 .03 . 1 . . . . . . . . 4555 2 52 . 2 2 6 6 DT H1' H 1 6.12 .03 . 1 . . . . . . . . 4555 2 53 . 2 2 6 6 DT H2' H 1 2.17 .03 . 1 . . . . . . . . 4555 2 54 . 2 2 6 6 DT H2'' H 1 2.60 .03 . 1 . . . . . . . . 4555 2 55 . 2 2 6 6 DT H3' H 1 4.90 .03 . 1 . . . . . . . . 4555 2 56 . 2 2 6 6 DT H4' H 1 4.19 .03 . 1 . . . . . . . . 4555 2 57 . 2 2 6 6 DT H5' H 1 4.13 .03 . 2 . . . . . . . . 4555 2 58 . 2 2 6 6 DT H5'' H 1 4.29 .03 . 2 . . . . . . . . 4555 2 59 . 2 2 6 6 DT P P 31 -4.39 .03 . 1 . . . . . . . . 4555 2 60 . 2 2 7 7 DT H3 H 1 13.53 .03 . 1 . . . . . . . . 4555 2 61 . 2 2 7 7 DT H6 H 1 7.34 .03 . 1 . . . . . . . . 4555 2 62 . 2 2 7 7 DT H71 H 1 1.70 .03 . 1 . . . . . . . . 4555 2 63 . 2 2 7 7 DT H72 H 1 1.70 .03 . 1 . . . . . . . . 4555 2 64 . 2 2 7 7 DT H73 H 1 1.70 .03 . 1 . . . . . . . . 4555 2 65 . 2 2 7 7 DT H1' H 1 5.83 .03 . 1 . . . . . . . . 4555 2 66 . 2 2 7 7 DT H2' H 1 2.19 .03 . 1 . . . . . . . . 4555 2 67 . 2 2 7 7 DT H2'' H 1 2.51 .03 . 1 . . . . . . . . 4555 2 68 . 2 2 7 7 DT H3' H 1 4.91 .03 . 1 . . . . . . . . 4555 2 69 . 2 2 7 7 DT H4' H 1 4.17 .03 . 1 . . . . . . . . 4555 2 70 . 2 2 7 7 DT P P 31 -4.16 .03 . 1 . . . . . . . . 4555 2 71 . 2 2 8 8 DG H1 H 1 12.39 .03 . 1 . . . . . . . . 4555 2 72 . 2 2 8 8 DG H8 H 1 7.88 .03 . 1 . . . . . . . . 4555 2 73 . 2 2 8 8 DG H1' H 1 5.93 .03 . 1 . . . . . . . . 4555 2 74 . 2 2 8 8 DG H2' H 1 2.61 .03 . 1 . . . . . . . . 4555 2 75 . 2 2 8 8 DG H2'' H 1 2.76 .03 . 1 . . . . . . . . 4555 2 76 . 2 2 8 8 DG H3' H 1 4.97 .03 . 1 . . . . . . . . 4555 2 77 . 2 2 8 8 DG H4' H 1 4.39 .03 . 1 . . . . . . . . 4555 2 78 . 2 2 8 8 DG P P 31 -4.25 .03 . 1 . . . . . . . . 4555 2 79 . 2 2 9 9 DT H3 H 1 13.46 .03 . 1 . . . . . . . . 4555 2 80 . 2 2 9 9 DT H6 H 1 7.15 .03 . 1 . . . . . . . . 4555 2 81 . 2 2 9 9 DT H71 H 1 1.39 .03 . 1 . . . . . . . . 4555 2 82 . 2 2 9 9 DT H72 H 1 1.39 .03 . 1 . . . . . . . . 4555 2 83 . 2 2 9 9 DT H73 H 1 1.39 .03 . 1 . . . . . . . . 4555 2 84 . 2 2 9 9 DT H1' H 1 5.78 .03 . 1 . . . . . . . . 4555 2 85 . 2 2 9 9 DT H2' H 1 2.04 .03 . 1 . . . . . . . . 4555 2 86 . 2 2 9 9 DT H2'' H 1 2.43 .03 . 1 . . . . . . . . 4555 2 87 . 2 2 9 9 DT H3' H 1 4.86 .03 . 1 . . . . . . . . 4555 2 88 . 2 2 9 9 DT H4' H 1 4.19 .03 . 1 . . . . . . . . 4555 2 89 . 2 2 9 9 DT P P 31 -4.29 .03 . 1 . . . . . . . . 4555 2 90 . 2 2 10 10 DG H1 H 1 12.64 .03 . 1 . . . . . . . . 4555 2 91 . 2 2 10 10 DG H8 H 1 7.84 .03 . 1 . . . . . . . . 4555 2 92 . 2 2 10 10 DG H1' H 1 5.81 .03 . 1 . . . . . . . . 4555 2 93 . 2 2 10 10 DG H2' H 1 2.60 .03 . 2 . . . . . . . . 4555 2 94 . 2 2 10 10 DG H2'' H 1 2.67 .03 . 2 . . . . . . . . 4555 2 95 . 2 2 10 10 DG H3' H 1 4.97 .03 . 1 . . . . . . . . 4555 2 96 . 2 2 10 10 DG H4' H 1 4.33 .03 . 1 . . . . . . . . 4555 2 97 . 2 2 10 10 DG P P 31 -4.16 .03 . 1 . . . . . . . . 4555 2 98 . 2 2 11 11 DC H41 H 1 6.32 .03 . 2 . . . . . . . . 4555 2 99 . 2 2 11 11 DC H42 H 1 8.31 .03 . 2 . . . . . . . . 4555 2 100 . 2 2 11 11 DC H5 H 1 5.39 .03 . 1 . . . . . . . . 4555 2 101 . 2 2 11 11 DC H6 H 1 7.34 .03 . 1 . . . . . . . . 4555 2 102 . 2 2 11 11 DC H1' H 1 5.47 .03 . 1 . . . . . . . . 4555 2 103 . 2 2 11 11 DC H2' H 1 1.88 .03 . 1 . . . . . . . . 4555 2 104 . 2 2 11 11 DC H2'' H 1 2.23 .03 . 1 . . . . . . . . 4555 2 105 . 2 2 11 11 DC H3' H 1 4.79 .03 . 1 . . . . . . . . 4555 2 106 . 2 2 11 11 DC H4' H 1 4.12 .03 . 1 . . . . . . . . 4555 2 107 . 2 2 11 11 DC H5' H 1 3.97 .03 . 2 . . . . . . . . 4555 2 108 . 2 2 11 11 DC H5'' H 1 4.34 .03 . 2 . . . . . . . . 4555 2 109 . 2 2 11 11 DC P P 31 -4.15 .003 . 1 . . . . . . . . 4555 2 110 . 2 2 12 12 DA H2 H 1 7.72 .03 . 1 . . . . . . . . 4555 2 111 . 2 2 12 12 DA H8 H 1 8.15 .03 . 1 . . . . . . . . 4555 2 112 . 2 2 12 12 DA H1' H 1 5.89 .03 . 1 . . . . . . . . 4555 2 113 . 2 2 12 12 DA H2' H 1 2.68 .03 . 5 . . . . . . . . 4555 2 114 . 2 2 12 12 DA H2'' H 1 2.81 .03 . 1 . . . . . . . . 4555 2 115 . 2 2 12 12 DA H3' H 1 5.01 .03 . 1 . . . . . . . . 4555 2 116 . 2 2 12 12 DA H4' H 1 4.34 .03 . 1 . . . . . . . . 4555 2 117 . 2 2 12 12 DA P P 31 -4.17 .03 . 1 . . . . . . . . 4555 2 118 . 2 2 13 13 DG H1 H 1 12.85 .03 . 1 . . . . . . . . 4555 2 119 . 2 2 13 13 DG H8 H 1 7.66 .03 . 1 . . . . . . . . 4555 2 120 . 2 2 13 13 DG H1' H 1 5.63 .03 . 1 . . . . . . . . 4555 2 121 . 2 2 13 13 DG H2' H 1 2.50 .03 . 1 . . . . . . . . 4555 2 122 . 2 2 13 13 DG H2'' H 1 2.65 .03 . 1 . . . . . . . . 4555 2 123 . 2 2 13 13 DG H3' H 1 4.96 .03 . 1 . . . . . . . . 4555 2 124 . 2 2 13 13 DG H4' H 1 4.35 .03 . 1 . . . . . . . . 4555 2 125 . 2 2 13 13 DG H5' H 1 4.14 .03 . 2 . . . . . . . . 4555 2 126 . 2 2 13 13 DG H5'' H 1 4.21 .03 . 2 . . . . . . . . 4555 2 127 . 2 2 13 13 DG P P 31 -3.94 .03 . 1 . . . . . . . . 4555 2 128 . 2 2 14 14 DG H8 H 1 7.69 .03 . 1 . . . . . . . . 4555 2 129 . 2 2 14 14 DG H1' H 1 6.11 .03 . 1 . . . . . . . . 4555 2 130 . 2 2 14 14 DG H2' H 1 2.36 .03 . 2 . . . . . . . . 4555 2 131 . 2 2 14 14 DG H2'' H 1 2.43 .03 . 2 . . . . . . . . 4555 2 132 . 2 2 14 14 DG H3' H 1 4.60 .03 . 1 . . . . . . . . 4555 2 133 . 2 2 14 14 DG H4' H 1 4.19 .03 . 1 . . . . . . . . 4555 2 stop_ save_