################################### # 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 52123 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name r(CpG)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' . . . 52123 1 2 '2D 1H-13C HSQC' . . . 52123 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 . . 52123 1 2 $software_2 . . 52123 1 3 $software_3 . . 52123 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 C H1' H 1 5.617 0.032 . 1 . . . . . 1 C H1' . 52123 1 2 . 1 . 1 1 1 C H2' H 1 4.364 0.001 . 1 . . . . . 1 C H2' . 52123 1 3 . 1 . 1 1 1 C H3' H 1 4.607 0.002 . 1 . . . . . 1 C H3' . 52123 1 4 . 1 . 1 1 1 C H4' H 1 4.366 0.000 . 1 . . . . . 1 C H4' . 52123 1 5 . 1 . 1 1 1 C H5 H 1 6.037 0.009 . 1 . . . . . 1 C H5 . 52123 1 6 . 1 . 1 1 1 C H5' H 1 4.066 0.003 . 1 . . . . . 1 C H5' . 52123 1 7 . 1 . 1 1 1 C H5'' H 1 3.971 0.003 . 1 . . . . . 1 C H5'' . 52123 1 8 . 1 . 1 1 1 C H6 H 1 8.077 0.031 . 1 . . . . . 1 C H6 . 52123 1 9 . 1 . 1 1 1 C C1' C 13 93.759 0.189 . 1 . . . . . 1 C C1' . 52123 1 10 . 1 . 1 1 1 C C2' C 13 75.538 0.000 . 1 . . . . . 1 C C2' . 52123 1 11 . 1 . 1 1 1 C C3' C 13 75.486 0.000 . 1 . . . . . 1 C C3' . 52123 1 12 . 1 . 1 1 1 C C4' C 13 84.337 0.000 . 1 . . . . . 1 C C4' . 52123 1 13 . 1 . 1 1 1 C C5 C 13 99.019 0.136 . 1 . . . . . 1 C C5 . 52123 1 14 . 1 . 1 1 1 C C5' C 13 61.997 0.003 . 1 . . . . . 1 C C5' . 52123 1 15 . 1 . 1 1 1 C C6 C 13 143.014 0.310 . 1 . . . . . 1 C C6 . 52123 1 16 . 1 . 1 2 2 G H1 H 1 13.161 0.004 . 1 . . . . . 2 G H1 . 52123 1 17 . 1 . 1 2 2 G H1' H 1 5.823 0.005 . 1 . . . . . 2 G H1' . 52123 1 18 . 1 . 1 2 2 G H2' H 1 4.633 0.001 . 1 . . . . . 2 G H2' . 52123 1 19 . 1 . 1 2 2 G H3' H 1 4.604 0.004 . 1 . . . . . 2 G H3' . 52123 1 20 . 1 . 1 2 2 G H4' H 1 4.539 0.000 . 1 . . . . . 2 G H4' . 52123 1 21 . 1 . 1 2 2 G H5' H 1 4.541 0.003 . 1 . . . . . 2 G H5' . 52123 1 22 . 1 . 1 2 2 G H5'' H 1 4.226 0.002 . 1 . . . . . 2 G H5'' . 52123 1 23 . 1 . 1 2 2 G H8 H 1 7.851 0.022 . 1 . . . . . 2 G H8 . 52123 1 24 . 1 . 1 2 2 G C1' C 13 92.378 0.220 . 1 . . . . . 2 G C1' . 52123 1 25 . 1 . 1 2 2 G C2' C 13 75.474 0.000 . 1 . . . . . 2 G C2' . 52123 1 26 . 1 . 1 2 2 G C3' C 13 73.640 0.000 . 1 . . . . . 2 G C3' . 52123 1 27 . 1 . 1 2 2 G C4' C 13 82.280 0.000 . 1 . . . . . 2 G C4' . 52123 1 28 . 1 . 1 2 2 G C5' C 13 65.458 0.002 . 1 . . . . . 2 G C5' . 52123 1 29 . 1 . 1 2 2 G C8 C 13 136.894 0.549 . 1 . . . . . 2 G C8 . 52123 1 30 . 1 . 1 3 3 C H1' H 1 5.591 0.034 . 1 . . . . . 3 C H1' . 52123 1 31 . 1 . 1 3 3 C H3' H 1 4.479 0.004 . 1 . . . . . 3 C H3' . 52123 1 32 . 1 . 1 3 3 C H4' H 1 4.479 0.000 . 1 . . . . . 3 C H4' . 52123 1 33 . 1 . 1 3 3 C H5 H 1 5.351 0.026 . 1 . . . . . 3 C H5 . 52123 1 34 . 1 . 1 3 3 C H5' H 1 4.581 0.003 . 1 . . . . . 3 C H5' . 52123 1 35 . 1 . 1 3 3 C H5'' H 1 4.178 0.003 . 1 . . . . . 3 C H5'' . 52123 1 36 . 1 . 1 3 3 C H6 H 1 7.706 0.013 . 1 . . . . . 3 C H6 . 52123 1 37 . 1 . 1 3 3 C H41 H 1 8.505 0.002 . 1 . . . . . 3 C H41 . 52123 1 38 . 1 . 1 3 3 C H42 H 1 6.709 0.003 . 1 . . . . . 3 C H42 . 52123 1 39 . 1 . 1 3 3 C C1' C 13 93.690 0.108 . 1 . . . . . 3 C C1' . 52123 1 40 . 1 . 1 3 3 C C3' C 13 72.140 0.000 . 1 . . . . . 3 C C3' . 52123 1 41 . 1 . 1 3 3 C C4' C 13 81.865 0.000 . 1 . . . . . 3 C C4' . 52123 1 42 . 1 . 1 3 3 C C5 C 13 97.740 0.166 . 1 . . . . . 3 C C5 . 52123 1 43 . 1 . 1 3 3 C C5' C 13 64.890 0.001 . 1 . . . . . 3 C C5' . 52123 1 44 . 1 . 1 3 3 C C6 C 13 140.907 0.398 . 1 . . . . . 3 C C6 . 52123 1 45 . 1 . 1 4 4 G H1 H 1 12.945 0.002 . 1 . . . . . 4 G H1 . 52123 1 46 . 1 . 1 4 4 G H1' H 1 5.750 0.007 . 1 . . . . . 4 G H1' . 52123 1 47 . 1 . 1 4 4 G H2' H 1 4.563 0.017 . 1 . . . . . 4 G H2' . 52123 1 48 . 1 . 1 4 4 G H3' H 1 4.559 0.013 . 1 . . . . . 4 G H3' . 52123 1 49 . 1 . 1 4 4 G H4' H 1 4.494 0.007 . 1 . . . . . 4 G H4' . 52123 1 50 . 1 . 1 4 4 G H5' H 1 4.515 0.004 . 1 . . . . . 4 G H5' . 52123 1 51 . 1 . 1 4 4 G H5'' H 1 4.146 0.005 . 1 . . . . . 4 G H5'' . 52123 1 52 . 1 . 1 4 4 G H8 H 1 7.586 0.033 . 1 . . . . . 4 G H8 . 52123 1 53 . 1 . 1 4 4 G C1' C 13 92.903 0.122 . 1 . . . . . 4 G C1' . 52123 1 54 . 1 . 1 4 4 G C2' C 13 75.396 0.014 . 1 . . . . . 4 G C2' . 52123 1 55 . 1 . 1 4 4 G C3' C 13 73.009 0.003 . 1 . . . . . 4 G C3' . 52123 1 56 . 1 . 1 4 4 G C4' C 13 81.974 0.055 . 1 . . . . . 4 G C4' . 52123 1 57 . 1 . 1 4 4 G C5' C 13 65.576 0.057 . 1 . . . . . 4 G C5' . 52123 1 58 . 1 . 1 4 4 G C8 C 13 136.238 0.496 . 1 . . . . . 4 G C8 . 52123 1 59 . 1 . 1 5 5 C H1' H 1 5.542 0.032 . 1 . . . . . 5 C H1' . 52123 1 60 . 1 . 1 5 5 C H2' H 1 4.557 0.006 . 1 . . . . . 5 C H2' . 52123 1 61 . 1 . 1 5 5 C H3' H 1 4.488 0.003 . 1 . . . . . 5 C H3' . 52123 1 62 . 1 . 1 5 5 C H4' H 1 4.420 0.001 . 1 . . . . . 5 C H4' . 52123 1 63 . 1 . 1 5 5 C H5 H 1 5.278 0.030 . 1 . . . . . 5 C H5 . 52123 1 64 . 1 . 1 5 5 C H5' H 1 4.552 0.003 . 1 . . . . . 5 C H5' . 52123 1 65 . 1 . 1 5 5 C H5'' H 1 4.097 0.004 . 1 . . . . . 5 C H5'' . 52123 1 66 . 1 . 1 5 5 C H6 H 1 7.591 0.016 . 1 . . . . . 5 C H6 . 52123 1 67 . 1 . 1 5 5 C H41 H 1 8.404 0.004 . 1 . . . . . 5 C H41 . 52123 1 68 . 1 . 1 5 5 C H42 H 1 6.802 0.005 . 1 . . . . . 5 C H42 . 52123 1 69 . 1 . 1 5 5 C C1' C 13 93.755 0.117 . 1 . . . . . 5 C C1' . 52123 1 70 . 1 . 1 5 5 C C2' C 13 72.487 0.000 . 1 . . . . . 5 C C2' . 52123 1 71 . 1 . 1 5 5 C C3' C 13 72.147 0.000 . 1 . . . . . 5 C C3' . 52123 1 72 . 1 . 1 5 5 C C4' C 13 81.843 0.000 . 1 . . . . . 5 C C4' . 52123 1 73 . 1 . 1 5 5 C C5 C 13 97.554 0.172 . 1 . . . . . 5 C C5 . 52123 1 74 . 1 . 1 5 5 C C5' C 13 64.532 0.001 . 1 . . . . . 5 C C5' . 52123 1 75 . 1 . 1 5 5 C C6 C 13 140.564 0.404 . 1 . . . . . 5 C C6 . 52123 1 76 . 1 . 1 6 6 G H1' H 1 5.877 0.005 . 1 . . . . . 6 G H1' . 52123 1 77 . 1 . 1 6 6 G H2' H 1 4.132 0.002 . 1 . . . . . 6 G H2' . 52123 1 78 . 1 . 1 6 6 G H3' H 1 4.320 0.003 . 1 . . . . . 6 G H3' . 52123 1 79 . 1 . 1 6 6 G H4' H 1 4.255 0.001 . 1 . . . . . 6 G H4' . 52123 1 80 . 1 . 1 6 6 G H5' H 1 4.473 0.003 . 1 . . . . . 6 G H5' . 52123 1 81 . 1 . 1 6 6 G H5'' H 1 4.077 0.001 . 1 . . . . . 6 G H5'' . 52123 1 82 . 1 . 1 6 6 G H8 H 1 7.654 0.034 . 1 . . . . . 6 G H8 . 52123 1 83 . 1 . 1 6 6 G C1' C 13 91.213 0.163 . 1 . . . . . 6 G C1' . 52123 1 84 . 1 . 1 6 6 G C2' C 13 77.905 0.000 . 1 . . . . . 6 G C2' . 52123 1 85 . 1 . 1 6 6 G C3' C 13 70.504 0.000 . 1 . . . . . 6 G C3' . 52123 1 86 . 1 . 1 6 6 G C4' C 13 83.955 0.000 . 1 . . . . . 6 G C4' . 52123 1 87 . 1 . 1 6 6 G C5' C 13 65.695 0.001 . 1 . . . . . 6 G C5' . 52123 1 88 . 1 . 1 6 6 G C8 C 13 137.771 0.520 . 1 . . . . . 6 G C8 . 52123 1 stop_ save_