################################### # 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 51137 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_298K _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 $chem_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 11 '2D 1H-1H NOESY' . . . 51137 1 12 '2D 1H-31P DINO' . . . 51137 1 13 '2D 1H-13C HSQC' . . . 51137 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51137 1 2 $software_2 . . 51137 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 5.855 0.002 . . . . . . . 252 G H1' . 51137 1 2 . 1 . 1 1 1 G H2' H 1 4.818 0.164 . . . . . . . 252 G H2' . 51137 1 3 . 1 . 1 1 1 G H3' H 1 4.736 0.000 . . . . . . . 252 G H3' . 51137 1 4 . 1 . 1 1 1 G H5' H 1 3.995 0.000 . . . . . . . 252 G H5' . 51137 1 5 . 1 . 1 1 1 G H5'' H 1 3.944 0.022 . . . . . . . 252 G H5'' . 51137 1 6 . 1 . 1 1 1 G H8 H 1 8.004 0.003 . . . . . . . 252 G H8 . 51137 1 7 . 1 . 1 1 1 G C1' C 13 91.750 0.000 . . . . . . . 252 G C1' . 51137 1 8 . 1 . 1 1 1 G C2' C 13 75.302 0.000 . . . . . . . 252 G C2' . 51137 1 9 . 1 . 1 1 1 G C3' C 13 75.356 0.000 . . . . . . . 252 G C3' . 51137 1 10 . 1 . 1 1 1 G C5' C 13 63.493 0.001 . . . . . . . 252 G C5' . 51137 1 11 . 1 . 1 2 2 A H1' H 1 6.013 0.003 . . . . . . . 253 A H1' . 51137 1 12 . 1 . 1 2 2 A H2' H 1 4.738 0.002 . . . . . . . 253 A H2' . 51137 1 13 . 1 . 1 2 2 A H4' H 1 4.595 0.001 . . . . . . . 253 A H4' . 51137 1 14 . 1 . 1 2 2 A H8 H 1 8.283 0.006 . . . . . . . 253 A H8 . 51137 1 15 . 1 . 1 2 2 A C1' C 13 92.411 0.000 . . . . . . . 253 A C1' . 51137 1 16 . 1 . 1 2 2 A C2' C 13 75.979 0.000 . . . . . . . 253 A C2' . 51137 1 17 . 1 . 1 2 2 A C4' C 13 83.118 0.000 . . . . . . . 253 A C4' . 51137 1 18 . 1 . 1 2 2 A P P 31 -0.636 0.020 . . . . . . . 253 A P . 51137 1 19 . 1 . 1 3 3 C H1' H 1 5.491 0.004 . . . . . . . 254 C H1' . 51137 1 20 . 1 . 1 3 3 C H2' H 1 4.241 0.001 . . . . . . . 254 C H2' . 51137 1 21 . 1 . 1 3 3 C H5 H 1 5.293 0.002 . . . . . . . 254 C H5 . 51137 1 22 . 1 . 1 3 3 C H6 H 1 7.590 0.006 . . . . . . . 254 C H6 . 51137 1 23 . 1 . 1 3 3 C C1' C 13 93.908 0.000 . . . . . . . 254 C C1' . 51137 1 24 . 1 . 1 3 3 C C2' C 13 75.689 0.000 . . . . . . . 254 C C2' . 51137 1 25 . 1 . 1 3 3 C C5 C 13 97.230 0.000 . . . . . . . 254 C C5 . 51137 1 26 . 1 . 1 3 3 C P P 31 -0.967 0.017 . . . . . . . 254 C P . 51137 1 27 . 1 . 1 4 4 C H1' H 1 5.553 0.003 . . . . . . . 255 C H1' . 51137 1 28 . 1 . 1 4 4 C H2' H 1 4.493 0.001 . . . . . . . 255 C H2' . 51137 1 29 . 1 . 1 4 4 C H3' H 1 4.406 0.001 . . . . . . . 255 C H3' . 51137 1 30 . 1 . 1 4 4 C H5 H 1 5.375 0.002 . . . . . . . 255 C H5 . 51137 1 31 . 1 . 1 4 4 C H5' H 1 4.515 0.016 . . . . . . . 255 C H5' . 51137 1 32 . 1 . 1 4 4 C H5'' H 1 4.075 0.008 . . . . . . . 255 C H5'' . 51137 1 33 . 1 . 1 4 4 C H6 H 1 7.576 0.003 . . . . . . . 255 C H6 . 51137 1 34 . 1 . 1 4 4 C C1' C 13 93.852 0.000 . . . . . . . 255 C C1' . 51137 1 35 . 1 . 1 4 4 C C2' C 13 75.772 0.000 . . . . . . . 255 C C2' . 51137 1 36 . 1 . 1 4 4 C C5 C 13 98.279 0.000 . . . . . . . 255 C C5 . 51137 1 37 . 1 . 1 4 4 C P P 31 -0.942 0.017 . . . . . . . 255 C P . 51137 1 38 . 1 . 1 5 5 G H1' H 1 5.673 0.006 . . . . . . . 256 G H1' . 51137 1 39 . 1 . 1 5 5 G H2' H 1 4.463 0.002 . . . . . . . 256 G H2' . 51137 1 40 . 1 . 1 5 5 G H8 H 1 7.577 0.006 . . . . . . . 256 G H8 . 51137 1 41 . 1 . 1 5 5 G C1' C 13 93.003 0.000 . . . . . . . 256 G C1' . 51137 1 42 . 1 . 1 5 5 G C2' C 13 76.102 0.000 . . . . . . . 256 G C2' . 51137 1 43 . 1 . 1 5 5 G C5' C 13 65.011 0.000 . . . . . . . 256 G C5' . 51137 1 44 . 1 . 1 5 5 G P P 31 -0.583 0.001 . . . . . . . 256 G P . 51137 1 45 . 1 . 1 6 6 A H1' H 1 5.720 0.002 . . . . . . . 257 A H1' . 51137 1 46 . 1 . 1 6 6 A H2' H 1 4.246 0.003 . . . . . . . 257 A H2' . 51137 1 47 . 1 . 1 6 6 A H8 H 1 8.400 0.003 . . . . . . . 257 A H8 . 51137 1 48 . 1 . 1 6 6 A C1' C 13 91.718 0.000 . . . . . . . 257 A C1' . 51137 1 49 . 1 . 1 6 6 A C2' C 13 77.978 0.000 . . . . . . . 257 A C2' . 51137 1 50 . 1 . 1 6 6 A P P 31 0.974 0.000 . . . . . . . 257 A P . 51137 1 51 . 1 . 1 7 7 A H1' H 1 5.431 0.003 . . . . . . . 258 A H1' . 51137 1 52 . 1 . 1 7 7 A H2' H 1 4.326 0.001 . . . . . . . 258 A H2' . 51137 1 53 . 1 . 1 7 7 A H4' H 1 4.767 0.000 . . . . . . . 258 A H4' . 51137 1 54 . 1 . 1 7 7 A H5' H 1 3.992 0.009 . . . . . . . 258 A H5' . 51137 1 55 . 1 . 1 7 7 A H5'' H 1 3.909 0.003 . . . . . . . 258 A H5'' . 51137 1 56 . 1 . 1 7 7 A H8 H 1 7.945 0.004 . . . . . . . 258 A H8 . 51137 1 57 . 1 . 1 7 7 A C1' C 13 92.261 0.000 . . . . . . . 258 A C1' . 51137 1 58 . 1 . 1 7 7 A C2' C 13 76.456 0.000 . . . . . . . 258 A C2' . 51137 1 59 . 1 . 1 7 7 A C5' C 13 65.399 0.000 . . . . . . . 258 A C5' . 51137 1 60 . 1 . 1 7 7 A P P 31 -0.260 0.006 . . . . . . . 258 A P . 51137 1 61 . 1 . 1 8 8 A H1' H 1 6.030 0.001 . . . . . . . 259 A H1' . 51137 1 62 . 1 . 1 8 8 A H2 H 1 8.081 0.001 . . . . . . . 259 A H2 . 51137 1 63 . 1 . 1 8 8 A H2' H 1 4.612 0.001 . . . . . . . 259 A H2' . 51137 1 64 . 1 . 1 8 8 A H5' H 1 4.507 0.000 . . . . . . . 259 A H5' . 51137 1 65 . 1 . 1 8 8 A H8 H 1 8.199 0.004 . . . . . . . 259 A H8 . 51137 1 66 . 1 . 1 8 8 A C1' C 13 92.014 0.000 . . . . . . . 259 A C1' . 51137 1 67 . 1 . 1 8 8 A C2' C 13 76.809 0.000 . . . . . . . 259 A C2' . 51137 1 68 . 1 . 1 8 8 A C5' C 13 66.033 0.000 . . . . . . . 259 A C5' . 51137 1 69 . 1 . 1 8 8 A P P 31 -1.741 0.039 . . . . . . . 259 A P . 51137 1 70 . 1 . 1 9 9 G H1' H 1 3.738 0.016 . . . . . . . 260 G H1' . 51137 1 71 . 1 . 1 9 9 G H2' H 1 4.432 0.002 . . . . . . . 260 G H2' . 51137 1 72 . 1 . 1 9 9 G H3' H 1 4.171 0.001 . . . . . . . 260 G H3' . 51137 1 73 . 1 . 1 9 9 G H4' H 1 4.263 0.000 . . . . . . . 260 G H4' . 51137 1 74 . 1 . 1 9 9 G H5' H 1 4.352 0.003 . . . . . . . 260 G H5' . 51137 1 75 . 1 . 1 9 9 G H5'' H 1 4.228 0.004 . . . . . . . 260 G H5'' . 51137 1 76 . 1 . 1 9 9 G H8 H 1 7.840 0.004 . . . . . . . 260 G H8 . 51137 1 77 . 1 . 1 9 9 G C1' C 13 92.721 0.000 . . . . . . . 260 G C1' . 51137 1 78 . 1 . 1 9 9 G C2' C 13 75.281 0.000 . . . . . . . 260 G C2' . 51137 1 79 . 1 . 1 9 9 G C3' C 13 74.358 0.000 . . . . . . . 260 G C3' . 51137 1 80 . 1 . 1 9 9 G C5' C 13 69.569 0.006 . . . . . . . 260 G C5' . 51137 1 81 . 1 . 1 9 9 G P P 31 0.237 0.008 . . . . . . . 260 G P . 51137 1 82 . 1 . 1 10 10 G H1' H 1 5.777 0.004 . . . . . . . 261 G H1' . 51137 1 83 . 1 . 1 10 10 G H2' H 1 4.431 0.001 . . . . . . . 261 G H2' . 51137 1 84 . 1 . 1 10 10 G H5' H 1 4.407 0.001 . . . . . . . 261 G H5' . 51137 1 85 . 1 . 1 10 10 G H5'' H 1 3.995 0.003 . . . . . . . 261 G H5'' . 51137 1 86 . 1 . 1 10 10 G H8 H 1 7.164 0.003 . . . . . . . 261 G H8 . 51137 1 87 . 1 . 1 10 10 G C1' C 13 93.120 0.000 . . . . . . . 261 G C1' . 51137 1 88 . 1 . 1 10 10 G C2' C 13 74.779 0.000 . . . . . . . 261 G C2' . 51137 1 89 . 1 . 1 10 10 G P P 31 -1.005 0.004 . . . . . . . 261 G P . 51137 1 90 . 1 . 1 11 11 U H1' H 1 5.625 0.002 . . . . . . . 262 U H1' . 51137 1 91 . 1 . 1 11 11 U H2' H 1 4.316 0.001 . . . . . . . 262 U H2' . 51137 1 92 . 1 . 1 11 11 U H5 H 1 5.071 0.002 . . . . . . . 262 U H5 . 51137 1 93 . 1 . 1 11 11 U H6 H 1 7.573 0.005 . . . . . . . 262 U H6 . 51137 1 94 . 1 . 1 11 11 U C1' C 13 93.392 0.000 . . . . . . . 262 U C1' . 51137 1 95 . 1 . 1 11 11 U C2' C 13 75.765 0.000 . . . . . . . 262 U C2' . 51137 1 96 . 1 . 1 11 11 U C5 C 13 102.862 0.000 . . . . . . . 262 U C5 . 51137 1 97 . 1 . 1 11 11 U P P 31 -1.344 0.152 . . . . . . . 262 U P . 51137 1 98 . 1 . 1 12 12 A H1' H 1 6.021 0.002 . . . . . . . 263 A H1' . 51137 1 99 . 1 . 1 12 12 A H2' H 1 4.316 0.001 . . . . . . . 263 A H2' . 51137 1 100 . 1 . 1 12 12 A H5' H 1 4.371 0.007 . . . . . . . 263 A H5' . 51137 1 101 . 1 . 1 12 12 A H5'' H 1 4.104 0.007 . . . . . . . 263 A H5'' . 51137 1 102 . 1 . 1 12 12 A H8 H 1 8.250 0.004 . . . . . . . 263 A H8 . 51137 1 103 . 1 . 1 12 12 A C1' C 13 90.619 0.000 . . . . . . . 263 A C1' . 51137 1 104 . 1 . 1 12 12 A C5' C 13 66.421 0.009 . . . . . . . 263 A C5' . 51137 1 105 . 1 . 1 12 12 A P P 31 -0.802 0.017 . . . . . . . 263 A P . 51137 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51137 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name assigned_chemical_shifts_283K _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 2 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 1 '2D 1H-1H NOESY' . . . 51137 2 2 '2D 1H-1H TOCSY' . . . 51137 2 3 '2D 1H-1H NOESY' . . . 51137 2 4 '2D 1H-13C HSQC' . . . 51137 2 5 '2D 1H-1H TOCSY' . . . 51137 2 6 '2D 1H-1H NOESY' . . . 51137 2 7 '2D 1H-1H NOESY' . . . 51137 2 9 '2D 1H-1H NOESY' . . . 51137 2 10 '2D 1H-15N HMQC' . . . 51137 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51137 2 2 $software_2 . . 51137 2 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 5.797 0.023 . . . . . . . 252 G H1' . 51137 2 2 . 1 . 1 1 1 G H2' H 1 4.634 0.101 . . . . . . . 252 G H2' . 51137 2 3 . 1 . 1 1 1 G H3' H 1 4.681 0.012 . . . . . . . 252 G H3' . 51137 2 4 . 1 . 1 1 1 G H8 H 1 8.007 0.005 . . . . . . . 252 G H8 . 51137 2 5 . 1 . 1 1 1 G C1' C 13 92.255 0.000 . . . . . . . 252 G C1' . 51137 2 6 . 1 . 1 1 1 G C2' C 13 85.747 0.000 . . . . . . . 252 G C2' . 51137 2 7 . 1 . 1 1 1 G C3' C 13 75.336 0.000 . . . . . . . 252 G C3' . 51137 2 8 . 1 . 1 1 1 G C8 C 13 139.652 0.000 . . . . . . . 252 G C8 . 51137 2 9 . 1 . 1 2 2 A H1' H 1 6.008 0.004 . . . . . . . 253 A H1' . 51137 2 10 . 1 . 1 2 2 A H2 H 1 7.600 0.010 . . . . . . . 253 A H2 . 51137 2 11 . 1 . 1 2 2 A H2' H 1 4.758 0.004 . . . . . . . 253 A H2' . 51137 2 12 . 1 . 1 2 2 A H8 H 1 8.163 0.025 . . . . . . . 253 A H8 . 51137 2 13 . 1 . 1 2 2 A C1' C 13 92.699 0.000 . . . . . . . 253 A C1' . 51137 2 14 . 1 . 1 2 2 A C2 C 13 153.872 0.000 . . . . . . . 253 A C2 . 51137 2 15 . 1 . 1 2 2 A C2' C 13 75.341 0.000 . . . . . . . 253 A C2' . 51137 2 16 . 1 . 1 2 2 A C8 C 13 140.269 0.000 . . . . . . . 253 A C8 . 51137 2 17 . 1 . 1 3 3 C H1' H 1 5.464 0.007 . . . . . . . 254 C H1' . 51137 2 18 . 1 . 1 3 3 C H2' H 1 4.181 0.005 . . . . . . . 254 C H2' . 51137 2 19 . 1 . 1 3 3 C H5 H 1 5.280 0.004 . . . . . . . 254 C H5 . 51137 2 20 . 1 . 1 3 3 C H6 H 1 7.582 0.006 . . . . . . . 254 C H6 . 51137 2 21 . 1 . 1 3 3 C H41 H 1 8.407 0.005 . . . . . . . 254 C H41 . 51137 2 22 . 1 . 1 3 3 C H42 H 1 6.980 0.002 . . . . . . . 254 C H42 . 51137 2 23 . 1 . 1 3 3 C C1' C 13 93.790 0.000 . . . . . . . 254 C C1' . 51137 2 24 . 1 . 1 3 3 C C2' C 13 75.741 0.000 . . . . . . . 254 C C2' . 51137 2 25 . 1 . 1 3 3 C C5 C 13 97.107 0.000 . . . . . . . 254 C C5 . 51137 2 26 . 1 . 1 3 3 C C6 C 13 140.999 0.000 . . . . . . . 254 C C6 . 51137 2 27 . 1 . 1 4 4 C H1' H 1 5.557 0.002 . . . . . . . 255 C H1' . 51137 2 28 . 1 . 1 4 4 C H2' H 1 4.482 0.012 . . . . . . . 255 C H2' . 51137 2 29 . 1 . 1 4 4 C H5 H 1 5.374 0.006 . . . . . . . 255 C H5 . 51137 2 30 . 1 . 1 4 4 C H6 H 1 7.576 0.007 . . . . . . . 255 C H6 . 51137 2 31 . 1 . 1 4 4 C H41 H 1 8.306 0.005 . . . . . . . 255 C H41 . 51137 2 32 . 1 . 1 4 4 C H42 H 1 6.625 0.002 . . . . . . . 255 C H42 . 51137 2 33 . 1 . 1 4 4 C C1' C 13 93.620 0.000 . . . . . . . 255 C C1' . 51137 2 34 . 1 . 1 4 4 C C2' C 13 75.829 0.000 . . . . . . . 255 C C2' . 51137 2 35 . 1 . 1 4 4 C C5 C 13 98.348 0.000 . . . . . . . 255 C C5 . 51137 2 36 . 1 . 1 4 4 C C6 C 13 140.051 0.000 . . . . . . . 255 C C6 . 51137 2 37 . 1 . 1 5 5 G H1 H 1 10.563 0.003 . . . . . . . 256 G H1 . 51137 2 38 . 1 . 1 5 5 G H1' H 1 5.694 0.003 . . . . . . . 256 G H1' . 51137 2 39 . 1 . 1 5 5 G H2' H 1 4.409 0.012 . . . . . . . 256 G H2' . 51137 2 40 . 1 . 1 5 5 G H8 H 1 7.469 0.017 . . . . . . . 256 G H8 . 51137 2 41 . 1 . 1 5 5 G C1' C 13 93.574 0.000 . . . . . . . 256 G C1' . 51137 2 42 . 1 . 1 5 5 G C2' C 13 76.010 0.000 . . . . . . . 256 G C2' . 51137 2 43 . 1 . 1 5 5 G C8 C 13 135.842 0.000 . . . . . . . 256 G C8 . 51137 2 44 . 1 . 1 5 5 G N1 N 15 146.221 0.000 . . . . . . . 256 G N1 . 51137 2 45 . 1 . 1 6 6 A H1' H 1 5.681 0.009 . . . . . . . 257 A H1' . 51137 2 46 . 1 . 1 6 6 A H2 H 1 7.732 0.000 . . . . . . . 257 A H2 . 51137 2 47 . 1 . 1 6 6 A H2' H 1 4.792 0.110 . . . . . . . 257 A H2' . 51137 2 48 . 1 . 1 6 6 A H8 H 1 8.407 0.005 . . . . . . . 257 A H8 . 51137 2 49 . 1 . 1 6 6 A C1' C 13 92.705 0.000 . . . . . . . 257 A C1' . 51137 2 50 . 1 . 1 6 6 A C2 C 13 154.187 0.000 . . . . . . . 257 A C2 . 51137 2 51 . 1 . 1 6 6 A C2' C 13 76.740 1.355 . . . . . . . 257 A C2' . 51137 2 52 . 1 . 1 6 6 A C8 C 13 142.332 0.000 . . . . . . . 257 A C8 . 51137 2 53 . 1 . 1 7 7 A H1' H 1 5.384 0.006 . . . . . . . 258 A H1' . 51137 2 54 . 1 . 1 7 7 A H2 H 1 7.746 0.016 . . . . . . . 258 A H2 . 51137 2 55 . 1 . 1 7 7 A H2' H 1 4.300 0.003 . . . . . . . 258 A H2' . 51137 2 56 . 1 . 1 7 7 A H8 H 1 7.935 0.004 . . . . . . . 258 A H8 . 51137 2 57 . 1 . 1 7 7 A C1' C 13 92.774 0.000 . . . . . . . 258 A C1' . 51137 2 58 . 1 . 1 7 7 A C2 C 13 154.187 0.000 . . . . . . . 258 A C2 . 51137 2 59 . 1 . 1 7 7 A C2' C 13 76.145 0.000 . . . . . . . 258 A C2' . 51137 2 60 . 1 . 1 7 7 A C8 C 13 140.241 0.000 . . . . . . . 258 A C8 . 51137 2 61 . 1 . 1 8 8 A H1' H 1 6.000 0.006 . . . . . . . 259 A H1' . 51137 2 62 . 1 . 1 8 8 A H2 H 1 8.110 0.003 . . . . . . . 259 A H2 . 51137 2 63 . 1 . 1 8 8 A H2' H 1 4.564 0.009 . . . . . . . 259 A H2' . 51137 2 64 . 1 . 1 8 8 A H8 H 1 8.199 0.004 . . . . . . . 259 A H8 . 51137 2 65 . 1 . 1 8 8 A C1' C 13 92.037 0.000 . . . . . . . 259 A C1' . 51137 2 66 . 1 . 1 8 8 A C2 C 13 155.495 0.000 . . . . . . . 259 A C2 . 51137 2 67 . 1 . 1 8 8 A C2' C 13 76.616 0.000 . . . . . . . 259 A C2' . 51137 2 68 . 1 . 1 8 8 A C8 C 13 140.534 0.000 . . . . . . . 259 A C8 . 51137 2 69 . 1 . 1 9 9 G H1 H 1 12.487 0.021 . . . . . . . 260 G H1 . 51137 2 70 . 1 . 1 9 9 G H1' H 1 3.507 0.023 . . . . . . . 260 G H1' . 51137 2 71 . 1 . 1 9 9 G H2' H 1 4.418 0.002 . . . . . . . 260 G H2' . 51137 2 72 . 1 . 1 9 9 G H3' H 1 4.126 0.004 . . . . . . . 260 G H3' . 51137 2 73 . 1 . 1 9 9 G H5' H 1 4.333 0.002 . . . . . . . 260 G H5' . 51137 2 74 . 1 . 1 9 9 G H5'' H 1 4.192 0.005 . . . . . . . 260 G H5'' . 51137 2 75 . 1 . 1 9 9 G H8 H 1 7.849 0.006 . . . . . . . 260 G H8 . 51137 2 76 . 1 . 1 9 9 G C1' C 13 92.806 0.000 . . . . . . . 260 G C1' . 51137 2 77 . 1 . 1 9 9 G C2' C 13 75.172 0.000 . . . . . . . 260 G C2' . 51137 2 78 . 1 . 1 9 9 G C3' C 13 74.282 0.000 . . . . . . . 260 G C3' . 51137 2 79 . 1 . 1 9 9 G C5' C 13 69.707 0.006 . . . . . . . 260 G C5' . 51137 2 80 . 1 . 1 9 9 G C8 C 13 137.102 0.000 . . . . . . . 260 G C8 . 51137 2 81 . 1 . 1 9 9 G N1 N 15 147.280 0.000 . . . . . . . 260 G N1 . 51137 2 82 . 1 . 1 10 10 G H1 H 1 13.252 0.003 . . . . . . . 261 G H1 . 51137 2 83 . 1 . 1 10 10 G H1' H 1 5.780 0.002 . . . . . . . 261 G H1' . 51137 2 84 . 1 . 1 10 10 G H2' H 1 4.420 0.004 . . . . . . . 261 G H2' . 51137 2 85 . 1 . 1 10 10 G H8 H 1 7.126 0.006 . . . . . . . 261 G H8 . 51137 2 86 . 1 . 1 10 10 G C1' C 13 93.087 0.000 . . . . . . . 261 G C1' . 51137 2 87 . 1 . 1 10 10 G C2' C 13 74.605 0.000 . . . . . . . 261 G C2' . 51137 2 88 . 1 . 1 10 10 G C8 C 13 136.110 0.000 . . . . . . . 261 G C8 . 51137 2 89 . 1 . 1 10 10 G N1 N 15 148.332 0.000 . . . . . . . 261 G N1 . 51137 2 90 . 1 . 1 11 11 U H1' H 1 5.576 0.008 . . . . . . . 262 U H1' . 51137 2 91 . 1 . 1 11 11 U H2' H 1 4.297 0.013 . . . . . . . 262 U H2' . 51137 2 92 . 1 . 1 11 11 U H3 H 1 13.597 0.008 . . . . . . . 262 U H3 . 51137 2 93 . 1 . 1 11 11 U H5 H 1 5.023 0.012 . . . . . . . 262 U H5 . 51137 2 94 . 1 . 1 11 11 U H6 H 1 7.552 0.007 . . . . . . . 262 U H6 . 51137 2 95 . 1 . 1 11 11 U C1' C 13 93.598 0.000 . . . . . . . 262 U C1' . 51137 2 96 . 1 . 1 11 11 U C2' C 13 75.648 0.000 . . . . . . . 262 U C2' . 51137 2 97 . 1 . 1 11 11 U C6 C 13 141.095 0.000 . . . . . . . 262 U C6 . 51137 2 98 . 1 . 1 11 11 U N3 N 15 161.502 0.000 . . . . . . . 262 U N3 . 51137 2 99 . 1 . 1 12 12 A H1' H 1 6.021 0.003 . . . . . . . 263 A H1' . 51137 2 100 . 1 . 1 12 12 A H2 H 1 7.717 0.002 . . . . . . . 263 A H2 . 51137 2 101 . 1 . 1 12 12 A H2' H 1 4.217 0.005 . . . . . . . 263 A H2' . 51137 2 102 . 1 . 1 12 12 A H8 H 1 8.228 0.006 . . . . . . . 263 A H8 . 51137 2 103 . 1 . 1 12 12 A C1' C 13 90.587 0.000 . . . . . . . 263 A C1' . 51137 2 104 . 1 . 1 12 12 A C2 C 13 154.854 0.000 . . . . . . . 263 A C2 . 51137 2 105 . 1 . 1 12 12 A C8 C 13 140.792 0.000 . . . . . . . 263 A C8 . 51137 2 stop_ save_