################################### # 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 52122 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name d(5mCpG)3 _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 $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 1 '2D 1H-1H NOESY' . . . 52122 1 2 '2D 1H-13C HSQC' . . . 52122 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 . . 52122 1 2 $software_2 . . 52122 1 3 $software_3 . . 52122 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 MCY H1' H 1 5.799 0.008 . 1 . . . . . 1 X H1' . 52122 1 2 . 1 . 1 1 1 MCY H2' H 1 2.049 0 . 1 . . . . . 1 X H2' . 52122 1 3 . 1 . 1 1 1 MCY H2'' H 1 2.419 0 . 1 . . . . . 1 X H2'' . 52122 1 4 . 1 . 1 1 1 MCY H4' H 1 4.07 0.008 . 1 . . . . . 1 X H4' . 52122 1 5 . 1 . 1 1 1 MCY H5' H 1 3.723 0.001 . 1 . . . . . 1 X H5' . 52122 1 6 . 1 . 1 1 1 MCY H5'' H 1 3.723 0.001 . 1 . . . . . 1 X H5'' . 52122 1 7 . 1 . 1 1 1 MCY H6 H 1 7.502 0.004 . 1 . . . . . 1 X H6 . 52122 1 8 . 1 . 1 1 1 MCY C1' C 13 87.754 0.043 . 1 . . . . . 1 X C1' . 52122 1 9 . 1 . 1 1 1 MCY C2' C 13 39.767 0.003 . 1 . . . . . 1 X C2' . 52122 1 10 . 1 . 1 1 1 MCY C4' C 13 88.185 0.045 . 1 . . . . . 1 X C4' . 52122 1 11 . 1 . 1 1 1 MCY C5' C 13 63.894 0 . 1 . . . . . 1 X C5' . 52122 1 12 . 1 . 1 1 1 MCY C6 C 13 140.269 0.048 . 1 . . . . . 1 X C6 . 52122 1 13 . 1 . 1 1 1 MCY C7 C 13 30.147 0 . 1 . . . . . 1 X C7 . 52122 1 14 . 1 . 1 1 1 MCY H7 H 1 1.916 0.003 . 1 . . . . . 1 X M7 . 52122 1 15 . 1 . 1 2 2 DG H1' H 1 6.031 0.002 . 1 . . . . . 2 G H1' . 52122 1 16 . 1 . 1 2 2 DG H2' H 1 2.697 0 . 1 . . . . . 2 G H2' . 52122 1 17 . 1 . 1 2 2 DG H2'' H 1 2.863 0 . 1 . . . . . 2 G H2'' . 52122 1 18 . 1 . 1 2 2 DG H3' H 1 5.007 0 . 1 . . . . . 2 G H3' . 52122 1 19 . 1 . 1 2 2 DG H4' H 1 4.391 0.002 . 1 . . . . . 2 G H4' . 52122 1 20 . 1 . 1 2 2 DG H5' H 1 4.111 0 . 1 . . . . . 2 G H5' . 52122 1 21 . 1 . 1 2 2 DG H5'' H 1 4.014 0 . 1 . . . . . 2 G H5'' . 52122 1 22 . 1 . 1 2 2 DG H8 H 1 8.013 0.003 . 1 . . . . . 2 G H8 . 52122 1 23 . 1 . 1 2 2 DG C1' C 13 84.581 0.013 . 1 . . . . . 2 G C1' . 52122 1 24 . 1 . 1 2 2 DG C2' C 13 39.933 0.002 . 1 . . . . . 2 G C2' . 52122 1 25 . 1 . 1 2 2 DG C3' C 13 79.991 0 . 1 . . . . . 2 G C3' . 52122 1 26 . 1 . 1 2 2 DG C4' C 13 87.429 0.053 . 1 . . . . . 2 G C4' . 52122 1 27 . 1 . 1 2 2 DG C5' C 13 68.452 0.002 . 1 . . . . . 2 G C5' . 52122 1 28 . 1 . 1 2 2 DG C8 C 13 138.285 0.07 . 1 . . . . . 2 G C8 . 52122 1 29 . 1 . 1 3 3 MCY H1' H 1 5.707 0.006 . 1 . . . . . 3 X H1' . 52122 1 30 . 1 . 1 3 3 MCY H2' H 1 2.089 0 . 1 . . . . . 3 X H2' . 52122 1 31 . 1 . 1 3 3 MCY H2'' H 1 2.396 0 . 1 . . . . . 3 X H2'' . 52122 1 32 . 1 . 1 3 3 MCY H3' H 1 4.866 0 . 1 . . . . . 3 X H3' . 52122 1 33 . 1 . 1 3 3 MCY H4' H 1 4.202 0.007 . 1 . . . . . 3 X H4' . 52122 1 34 . 1 . 1 3 3 MCY H5' H 1 4.193 0 . 1 . . . . . 3 X H5' . 52122 1 35 . 1 . 1 3 3 MCY H5'' H 1 4.164 0 . 1 . . . . . 3 X H5'' . 52122 1 36 . 1 . 1 3 3 MCY H6 H 1 7.195 0.003 . 1 . . . . . 3 X H6 . 52122 1 37 . 1 . 1 3 3 MCY H41 H 1 6.111 0.001 . 1 . . . . . 3 X H41 . 52122 1 38 . 1 . 1 3 3 MCY H42 H 1 8.759 0.003 . 1 . . . . . 3 X H42 . 52122 1 39 . 1 . 1 3 3 MCY C1' C 13 86.285 0.055 . 1 . . . . . 3 X C1' . 52122 1 40 . 1 . 1 3 3 MCY C2' C 13 39.693 0.005 . 1 . . . . . 3 X C2' . 52122 1 41 . 1 . 1 3 3 MCY C3' C 13 77.158 0 . 1 . . . . . 3 X C3' . 52122 1 42 . 1 . 1 3 3 MCY C4' C 13 85.419 0.014 . 1 . . . . . 3 X C4' . 52122 1 43 . 1 . 1 3 3 MCY C5' C 13 67.542 0.002 . 1 . . . . . 3 X C5' . 52122 1 44 . 1 . 1 3 3 MCY C6 C 13 139.049 0.065 . 1 . . . . . 3 X C6 . 52122 1 45 . 1 . 1 3 3 MCY C7 C 13 30.266 0 . 1 . . . . . 3 X C7 . 52122 1 46 . 1 . 1 3 3 MCY H7 H 1 1.634 0.003 . 1 . . . . . 3 X M7 . 52122 1 47 . 1 . 1 4 4 DG H1' H 1 5.981 0.003 . 1 . . . . . 4 G H1' . 52122 1 48 . 1 . 1 4 4 DG H2' H 1 2.612 0 . 1 . . . . . 4 G H2' . 52122 1 49 . 1 . 1 4 4 DG H2'' H 1 2.791 0 . 1 . . . . . 4 G H2'' . 52122 1 50 . 1 . 1 4 4 DG H3' H 1 5.009 0 . 1 . . . . . 4 G H3' . 52122 1 51 . 1 . 1 4 4 DG H4' H 1 4.39 0.003 . 1 . . . . . 4 G H4' . 52122 1 52 . 1 . 1 4 4 DG H5' H 1 4.14 0 . 1 . . . . . 4 G H5' . 52122 1 53 . 1 . 1 4 4 DG H5'' H 1 4.073 0 . 1 . . . . . 4 G H5'' . 52122 1 54 . 1 . 1 4 4 DG H8 H 1 7.93 0.002 . 1 . . . . . 4 G H8 . 52122 1 55 . 1 . 1 4 4 DG C1' C 13 84.702 0.059 . 1 . . . . . 4 G C1' . 52122 1 56 . 1 . 1 4 4 DG C2' C 13 40.321 0.006 . 1 . . . . . 4 G C2' . 52122 1 57 . 1 . 1 4 4 DG C3' C 13 79.993 0 . 1 . . . . . 4 G C3' . 52122 1 58 . 1 . 1 4 4 DG C4' C 13 87.429 0.061 . 1 . . . . . 4 G C4' . 52122 1 59 . 1 . 1 4 4 DG C5' C 13 68.534 0.001 . 1 . . . . . 4 G C5' . 52122 1 60 . 1 . 1 4 4 DG C8 C 13 138.23 0.087 . 1 . . . . . 4 G C8 . 52122 1 61 . 1 . 1 5 5 MCY H1' H 1 5.788 0.007 . 1 . . . . . 5 X H1' . 52122 1 62 . 1 . 1 5 5 MCY H2' H 1 1.897 0 . 1 . . . . . 5 X H2' . 52122 1 63 . 1 . 1 5 5 MCY H2'' H 1 2.307 0.001 . 1 . . . . . 5 X H2'' . 52122 1 64 . 1 . 1 5 5 MCY H3' H 1 4.825 0 . 1 . . . . . 5 X H3' . 52122 1 65 . 1 . 1 5 5 MCY H4' H 1 4.152 0.003 . 1 . . . . . 5 X H4' . 52122 1 66 . 1 . 1 5 5 MCY H5' H 1 4.232 0 . 1 . . . . . 5 X H5' . 52122 1 67 . 1 . 1 5 5 MCY H5'' H 1 4.128 0 . 1 . . . . . 5 X H5'' . 52122 1 68 . 1 . 1 5 5 MCY H6 H 1 7.154 0.003 . 1 . . . . . 5 X H6 . 52122 1 69 . 1 . 1 5 5 MCY H41 H 1 6.198 0.001 . 1 . . . . . 5 X H41 . 52122 1 70 . 1 . 1 5 5 MCY H42 H 1 8.78 0.002 . 1 . . . . . 5 X H42 . 52122 1 71 . 1 . 1 5 5 MCY C1' C 13 86.109 0.059 . 1 . . . . . 5 X C1' . 52122 1 72 . 1 . 1 5 5 MCY C2' C 13 39.569 0.004 . 1 . . . . . 5 X C2' . 52122 1 73 . 1 . 1 5 5 MCY C3' C 13 76.396 0 . 1 . . . . . 5 X C3' . 52122 1 74 . 1 . 1 5 5 MCY C4' C 13 85.169 0.065 . 1 . . . . . 5 X C4' . 52122 1 75 . 1 . 1 5 5 MCY C5' C 13 66.815 0.003 . 1 . . . . . 5 X C5' . 52122 1 76 . 1 . 1 5 5 MCY C6 C 13 139.196 0.058 . 1 . . . . . 5 X C6 . 52122 1 77 . 1 . 1 5 5 MCY C7 C 13 30.266 0 . 1 . . . . . 5 X C7 . 52122 1 78 . 1 . 1 5 5 MCY H7 H 1 1.679 0.003 . 1 . . . . . 5 X M7 . 52122 1 79 . 1 . 1 6 6 DG H1' H 1 6.17 0.005 . 1 . . . . . 6 G H1' . 52122 1 80 . 1 . 1 6 6 DG H2' H 1 2.384 0 . 1 . . . . . 6 G H2' . 52122 1 81 . 1 . 1 6 6 DG H2'' H 1 2.618 0 . 1 . . . . . 6 G H2'' . 52122 1 82 . 1 . 1 6 6 DG H3' H 1 4.661 0 . 1 . . . . . 6 G H3' . 52122 1 83 . 1 . 1 6 6 DG H4' H 1 4.187 0.004 . 1 . . . . . 6 G H4' . 52122 1 84 . 1 . 1 6 6 DG H5' H 1 4.102 0 . 1 . . . . . 6 G H5' . 52122 1 85 . 1 . 1 6 6 DG H5'' H 1 4.074 0 . 1 . . . . . 6 G H5'' . 52122 1 86 . 1 . 1 6 6 DG H8 H 1 7.929 0.003 . 1 . . . . . 6 G H8 . 52122 1 87 . 1 . 1 6 6 DG C1' C 13 84.832 0.06 . 1 . . . . . 6 G C1' . 52122 1 88 . 1 . 1 6 6 DG C2' C 13 41.877 0.001 . 1 . . . . . 6 G C2' . 52122 1 89 . 1 . 1 6 6 DG C3' C 13 73.337 0 . 1 . . . . . 6 G C3' . 52122 1 90 . 1 . 1 6 6 DG C4' C 13 87.933 0.042 . 1 . . . . . 6 G C4' . 52122 1 91 . 1 . 1 6 6 DG C5' C 13 67.55 0.002 . 1 . . . . . 6 G C5' . 52122 1 92 . 1 . 1 6 6 DG C8 C 13 139.26 0.037 . 1 . . . . . 6 G C8 . 52122 1 stop_ save_