################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17972 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 2 '2D 1H-1H NOESY' . . . 17972 1 3 '2D 1H-1H TOCSY' . . . 17972 1 4 '2D 1H-13C HSQC aromatic' . . . 17972 1 5 '2D 1H-13C HSQC aliphatic' . . . 17972 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 G H1' H 1 5.812 0.005 . 1 . . . . 1 G H1' . 17972 1 2 . 1 1 1 1 G H2' H 1 4.933 0.002 . 2 . . . . 1 G H2' . 17972 1 3 . 1 1 1 1 G H3' H 1 4.745 0.002 . 1 . . . . 1 G H3' . 17972 1 4 . 1 1 1 1 G H8 H 1 8.133 0.002 . 1 . . . . 1 G H8 . 17972 1 5 . 1 1 1 1 G C2' C 13 74.991 0.016 . 1 . . . . 1 G C2' . 17972 1 6 . 1 1 1 1 G C3' C 13 75.078 0.016 . 1 . . . . 1 G C3' . 17972 1 7 . 1 1 1 1 G C8 C 13 139.203 0.016 . 1 . . . . 1 G C8 . 17972 1 8 . 1 1 2 2 G H1' H 1 5.909 0.001 . 1 . . . . 2 G H1' . 17972 1 9 . 1 1 2 2 G H2' H 1 4.625 0.001 . 2 . . . . 2 G H2' . 17972 1 10 . 1 1 2 2 G H3' H 1 4.518 0.003 . 1 . . . . 2 G H3' . 17972 1 11 . 1 1 2 2 G H8 H 1 7.623 0.004 . 1 . . . . 2 G H8 . 17972 1 12 . 1 1 2 2 G C1' C 13 92.971 0.016 . 1 . . . . 2 G C1' . 17972 1 13 . 1 1 2 2 G C2' C 13 76.533 0.016 . 1 . . . . 2 G C2' . 17972 1 14 . 1 1 2 2 G C8 C 13 137.017 0.016 . 1 . . . . 2 G C8 . 17972 1 15 . 1 1 3 3 C H1' H 1 5.579 0.003 . 1 . . . . 3 C H1' . 17972 1 16 . 1 1 3 3 C H2' H 1 4.378 0.007 . 2 . . . . 3 C H2' . 17972 1 17 . 1 1 3 3 C H3' H 1 4.521 0.004 . 1 . . . . 3 C H3' . 17972 1 18 . 1 1 3 3 C H5 H 1 5.258 0.004 . 1 . . . . 3 C H5 . 17972 1 19 . 1 1 3 3 C H5'' H 1 4.082 0.001 . 2 . . . . 3 C H5'' . 17972 1 20 . 1 1 3 3 C H6 H 1 7.521 0.003 . 1 . . . . 3 C H6 . 17972 1 21 . 1 1 3 3 C C1' C 13 94.051 0.016 . 1 . . . . 3 C C1' . 17972 1 22 . 1 1 3 3 C C2' C 13 72.524 0.016 . 1 . . . . 3 C C2' . 17972 1 23 . 1 1 3 3 C C6 C 13 141.032 0.016 . 1 . . . . 3 C C6 . 17972 1 24 . 1 1 4 4 U H1' H 1 5.773 0.004 . 1 . . . . 4 U H1' . 17972 1 25 . 1 1 4 4 U H2' H 1 4.231 0.001 . 1 . . . . 4 U H2' . 17972 1 26 . 1 1 4 4 U H3' H 1 4.234 0.002 . 1 . . . . 4 U H3' . 17972 1 27 . 1 1 4 4 U H5 H 1 5.529 0.005 . 1 . . . . 4 U H5 . 17972 1 28 . 1 1 4 4 U H6 H 1 7.733 0.004 . 1 . . . . 4 U H6 . 17972 1 29 . 1 1 4 4 U C1' C 13 92.153 0.016 . 1 . . . . 4 U C1' . 17972 1 30 . 1 1 4 4 U C3' C 13 75.971 0.016 . 1 . . . . 4 U C3' . 17972 1 31 . 1 1 4 4 U C6 C 13 142.351 0.016 . 1 . . . . 4 U C6 . 17972 1 32 . 1 1 5 5 U H1' H 1 5.829 0.005 . 1 . . . . 5 U H1' . 17972 1 33 . 1 1 5 5 U H2' H 1 4.268 0.008 . 1 . . . . 5 U H2' . 17972 1 34 . 1 1 5 5 U H3' H 1 4.624 0.005 . 1 . . . . 5 U H3' . 17972 1 35 . 1 1 5 5 U H4' H 1 4.521 0.006 . 1 . . . . 5 U H4' . 17972 1 36 . 1 1 5 5 U H5 H 1 5.755 0.008 . 1 . . . . 5 U H5 . 17972 1 37 . 1 1 5 5 U H6 H 1 7.701 0.005 . 1 . . . . 5 U H6 . 17972 1 38 . 1 1 5 5 U C1' C 13 92.378 0.016 . 1 . . . . 5 U C1' . 17972 1 39 . 1 1 5 5 U C2' C 13 75.488 0.016 . 1 . . . . 5 U C2' . 17972 1 40 . 1 1 5 5 U C3' C 13 75.452 0.016 . 1 . . . . 5 U C3' . 17972 1 41 . 1 1 5 5 U C6 C 13 143.715 0.016 . 1 . . . . 5 U C6 . 17972 1 42 . 1 1 6 6 A H1' H 1 5.990 0.005 . 1 . . . . 6 A H1' . 17972 1 43 . 1 1 6 6 A H2 H 1 8.059 0.003 . 1 . . . . 6 A H2 . 17972 1 44 . 1 1 6 6 A H2' H 1 4.810 0.003 . 2 . . . . 6 A H2' . 17972 1 45 . 1 1 6 6 A H3' H 1 4.748 0.001 . 1 . . . . 6 A H3' . 17972 1 46 . 1 1 6 6 A H4' H 1 4.560 0.006 . 1 . . . . 6 A H4' . 17972 1 47 . 1 1 6 6 A H8 H 1 8.294 0.001 . 1 . . . . 6 A H8 . 17972 1 48 . 1 1 6 6 A C1' C 13 93.269 0.016 . 1 . . . . 6 A C1' . 17972 1 49 . 1 1 6 6 A C2 C 13 155.161 0.016 . 1 . . . . 6 A C2 . 17972 1 50 . 1 1 6 6 A C2' C 13 75.812 0.016 . 1 . . . . 6 A C2' . 17972 1 51 . 1 1 6 6 A C3' C 13 75.960 0.016 . 1 . . . . 6 A C3' . 17972 1 52 . 1 1 6 6 A C8 C 13 141.857 0.016 . 1 . . . . 6 A C8 . 17972 1 53 . 1 1 7 7 G H1' H 1 5.553 0.005 . 1 . . . . 7 G H1' . 17972 1 54 . 1 1 7 7 G H2' H 1 4.775 0.001 . 2 . . . . 7 G H2' . 17972 1 55 . 1 1 7 7 G H3' H 1 4.630 0.006 . 1 . . . . 7 G H3' . 17972 1 56 . 1 1 7 7 G H5' H 1 4.232 0.003 . 2 . . . . 7 G H5' . 17972 1 57 . 1 1 7 7 G H8 H 1 7.775 0.001 . 1 . . . . 7 G H8 . 17972 1 58 . 1 1 7 7 G C1' C 13 91.697 0.016 . 1 . . . . 7 G C1' . 17972 1 59 . 1 1 7 7 G C2' C 13 75.112 0.016 . 1 . . . . 7 G C2' . 17972 1 60 . 1 1 7 7 G C8 C 13 137.796 0.016 . 1 . . . . 7 G C8 . 17972 1 61 . 1 1 8 8 A H1' H 1 5.994 0.001 . 1 . . . . 8 A H1' . 17972 1 62 . 1 1 8 8 A H2 H 1 7.787 0.004 . 1 . . . . 8 A H2 . 17972 1 63 . 1 1 8 8 A H2' H 1 4.575 0.007 . 2 . . . . 8 A H2' . 17972 1 64 . 1 1 8 8 A H8 H 1 7.872 0.002 . 1 . . . . 8 A H8 . 17972 1 65 . 1 1 8 8 A C1' C 13 90.733 0.016 . 1 . . . . 8 A C1' . 17972 1 66 . 1 1 8 8 A C2 C 13 153.894 0.016 . 1 . . . . 8 A C2 . 17972 1 67 . 1 1 8 8 A C2' C 13 74.021 0.016 . 1 . . . . 8 A C2' . 17972 1 68 . 1 1 8 8 A C8 C 13 140.196 0.016 . 1 . . . . 8 A C8 . 17972 1 69 . 1 1 9 9 U H1' H 1 5.508 0.002 . 1 . . . . 9 U H1' . 17972 1 70 . 1 1 9 9 U H2' H 1 4.338 0.002 . 1 . . . . 9 U H2' . 17972 1 71 . 1 1 9 9 U H3' H 1 4.438 0.006 . 1 . . . . 9 U H3' . 17972 1 72 . 1 1 9 9 U H5 H 1 4.983 0.002 . 1 . . . . 9 U H5 . 17972 1 73 . 1 1 9 9 U H5' H 1 4.563 0.006 . 2 . . . . 9 U H5' . 17972 1 74 . 1 1 9 9 U H5'' H 1 4.537 0.006 . 2 . . . . 9 U H5'' . 17972 1 75 . 1 1 9 9 U H6 H 1 7.634 0.005 . 1 . . . . 9 U H6 . 17972 1 76 . 1 1 9 9 U C1' C 13 93.503 0.016 . 1 . . . . 9 U C1' . 17972 1 77 . 1 1 9 9 U C2' C 13 75.634 0.016 . 1 . . . . 9 U C2' . 17972 1 78 . 1 1 9 9 U C3' C 13 72.204 0.016 . 1 . . . . 9 U C3' . 17972 1 79 . 1 1 9 9 U C6 C 13 141.341 0.016 . 1 . . . . 9 U C6 . 17972 1 80 . 1 1 10 10 C H1' H 1 5.537 0.004 . 1 . . . . 10 C H1' . 17972 1 81 . 1 1 10 10 C H2' H 1 4.379 0.003 . 2 . . . . 10 C H2' . 17972 1 82 . 1 1 10 10 C H3' H 1 4.549 0.006 . 1 . . . . 10 C H3' . 17972 1 83 . 1 1 10 10 C H4' H 1 4.428 0.005 . 1 . . . . 10 C H4' . 17972 1 84 . 1 1 10 10 C H5 H 1 5.590 0.001 . 1 . . . . 10 C H5 . 17972 1 85 . 1 1 10 10 C H6 H 1 7.798 0.007 . 1 . . . . 10 C H6 . 17972 1 86 . 1 1 10 10 C C1' C 13 93.744 0.016 . 1 . . . . 10 C C1' . 17972 1 87 . 1 1 10 10 C C3' C 13 72.608 0.016 . 1 . . . . 10 C C3' . 17972 1 88 . 1 1 10 10 C C6 C 13 141.416 0.016 . 1 . . . . 10 C C6 . 17972 1 89 . 1 1 11 11 A H1' H 1 5.879 0.001 . 1 . . . . 11 A H1' . 17972 1 90 . 1 1 11 11 A H2 H 1 7.287 0.001 . 1 . . . . 11 A H2 . 17972 1 91 . 1 1 11 11 A H2' H 1 4.512 0.001 . 2 . . . . 11 A H2' . 17972 1 92 . 1 1 11 11 A H3' H 1 4.662 0.003 . 1 . . . . 11 A H3' . 17972 1 93 . 1 1 11 11 A H8 H 1 7.895 0.014 . 1 . . . . 11 A H8 . 17972 1 94 . 1 1 11 11 A C1' C 13 92.987 0.016 . 1 . . . . 11 A C1' . 17972 1 95 . 1 1 11 11 A C2 C 13 153.099 0.016 . 1 . . . . 11 A C2 . 17972 1 96 . 1 1 11 11 A C3' C 13 72.432 0.016 . 1 . . . . 11 A C3' . 17972 1 97 . 1 1 11 11 A C8 C 13 139.276 0.016 . 1 . . . . 11 A C8 . 17972 1 98 . 1 1 12 12 G H1' H 1 5.371 0.004 . 1 . . . . 12 G H1' . 17972 1 99 . 1 1 12 12 G H2' H 1 4.333 0.001 . 2 . . . . 12 G H2' . 17972 1 100 . 1 1 12 12 G H3' H 1 4.570 0.006 . 1 . . . . 12 G H3' . 17972 1 101 . 1 1 12 12 G H5'' H 1 4.069 0.001 . 2 . . . . 12 G H5'' . 17972 1 102 . 1 1 12 12 G H8 H 1 7.175 0.001 . 1 . . . . 12 G H8 . 17972 1 103 . 1 1 12 12 G C1' C 13 92.427 0.016 . 1 . . . . 12 G C1' . 17972 1 104 . 1 1 12 12 G C8 C 13 136.426 0.016 . 1 . . . . 12 G C8 . 17972 1 105 . 1 1 13 13 A H1' H 1 5.687 0.004 . 1 . . . . 13 A H1' . 17972 1 106 . 1 1 13 13 A H2 H 1 7.812 0.006 . 1 . . . . 13 A H2 . 17972 1 107 . 1 1 13 13 A H2' H 1 4.682 0.002 . 2 . . . . 13 A H2' . 17972 1 108 . 1 1 13 13 A H3' H 1 4.416 0.003 . 1 . . . . 13 A H3' . 17972 1 109 . 1 1 13 13 A H4' H 1 4.205 0.002 . 1 . . . . 13 A H4' . 17972 1 110 . 1 1 13 13 A H8 H 1 8.302 0.002 . 1 . . . . 13 A H8 . 17972 1 111 . 1 1 13 13 A C1' C 13 91.468 0.016 . 1 . . . . 13 A C1' . 17972 1 112 . 1 1 13 13 A C2 C 13 154.388 0.016 . 1 . . . . 13 A C2 . 17972 1 113 . 1 1 13 13 A C2' C 13 75.879 0.016 . 1 . . . . 13 A C2' . 17972 1 114 . 1 1 13 13 A C8 C 13 142.135 0.016 . 1 . . . . 13 A C8 . 17972 1 115 . 1 1 14 14 A H1' H 1 5.455 0.004 . 1 . . . . 14 A H1' . 17972 1 116 . 1 1 14 14 A H2 H 1 8.148 0.002 . 1 . . . . 14 A H2 . 17972 1 117 . 1 1 14 14 A H2' H 1 4.352 0.008 . 2 . . . . 14 A H2' . 17972 1 118 . 1 1 14 14 A H8 H 1 7.865 0.011 . 1 . . . . 14 A H8 . 17972 1 119 . 1 1 14 14 A C1' C 13 92.012 0.016 . 1 . . . . 14 A C1' . 17972 1 120 . 1 1 14 14 A C2 C 13 155.470 0.016 . 1 . . . . 14 A C2 . 17972 1 121 . 1 1 14 14 A C8 C 13 140.067 0.016 . 1 . . . . 14 A C8 . 17972 1 122 . 1 1 15 15 A H1' H 1 6.024 0.004 . 1 . . . . 15 A H1' . 17972 1 123 . 1 1 15 15 A H2 H 1 7.692 0.005 . 1 . . . . 15 A H2 . 17972 1 124 . 1 1 15 15 A H2' H 1 4.454 0.010 . 2 . . . . 15 A H2' . 17972 1 125 . 1 1 15 15 A H3' H 1 4.983 0.005 . 1 . . . . 15 A H3' . 17972 1 126 . 1 1 15 15 A H4' H 1 4.448 0.006 . 1 . . . . 15 A H4' . 17972 1 127 . 1 1 15 15 A H5' H 1 4.521 0.006 . 2 . . . . 15 A H5' . 17972 1 128 . 1 1 15 15 A H8 H 1 8.062 0.003 . 1 . . . . 15 A H8 . 17972 1 129 . 1 1 15 15 A C1' C 13 91.892 0.016 . 1 . . . . 15 A C1' . 17972 1 130 . 1 1 15 15 A C2 C 13 154.326 0.016 . 1 . . . . 15 A C2 . 17972 1 131 . 1 1 15 15 A C8 C 13 140.751 0.016 . 1 . . . . 15 A C8 . 17972 1 132 . 1 1 16 16 U H1' H 1 3.873 0.016 . 1 . . . . 16 U H1' . 17972 1 133 . 1 1 16 16 U H2' H 1 4.421 0.002 . 1 . . . . 16 U H2' . 17972 1 134 . 1 1 16 16 U H3' H 1 4.183 0.004 . 1 . . . . 16 U H3' . 17972 1 135 . 1 1 16 16 U H5 H 1 5.885 0.004 . 1 . . . . 16 U H5 . 17972 1 136 . 1 1 16 16 U H5' H 1 4.221 0.006 . 2 . . . . 16 U H5' . 17972 1 137 . 1 1 16 16 U H6 H 1 7.828 0.005 . 1 . . . . 16 U H6 . 17972 1 138 . 1 1 16 16 U C1' C 13 94.307 0.016 . 1 . . . . 16 U C1' . 17972 1 139 . 1 1 16 16 U C2' C 13 74.467 0.016 . 1 . . . . 16 U C2' . 17972 1 140 . 1 1 16 16 U C3' C 13 74.427 0.016 . 1 . . . . 16 U C3' . 17972 1 141 . 1 1 16 16 U C6 C 13 142.477 0.016 . 1 . . . . 16 U C6 . 17972 1 142 . 1 1 17 17 G H1' H 1 5.752 0.001 . 1 . . . . 17 G H1' . 17972 1 143 . 1 1 17 17 G H2' H 1 4.584 0.002 . 2 . . . . 17 G H2' . 17972 1 144 . 1 1 17 17 G H3' H 1 4.609 0.002 . 1 . . . . 17 G H3' . 17972 1 145 . 1 1 17 17 G H5'' H 1 4.075 0.006 . 2 . . . . 17 G H5'' . 17972 1 146 . 1 1 17 17 G H8 H 1 7.696 0.022 . 1 . . . . 17 G H8 . 17972 1 147 . 1 1 17 17 G C1' C 13 92.442 0.016 . 1 . . . . 17 G C1' . 17972 1 148 . 1 1 17 17 G C2' C 13 75.442 0.016 . 1 . . . . 17 G C2' . 17972 1 149 . 1 1 17 17 G C3' C 13 72.918 0.016 . 1 . . . . 17 G C3' . 17972 1 150 . 1 1 17 17 G C8 C 13 136.689 0.016 . 1 . . . . 17 G C8 . 17972 1 151 . 1 1 18 18 A H1' H 1 5.842 0.003 . 1 . . . . 18 A H1' . 17972 1 152 . 1 1 18 18 A H2 H 1 7.647 0.004 . 1 . . . . 18 A H2 . 17972 1 153 . 1 1 18 18 A H2' H 1 4.399 0.001 . 2 . . . . 18 A H2' . 17972 1 154 . 1 1 18 18 A H3' H 1 4.534 0.002 . 1 . . . . 18 A H3' . 17972 1 155 . 1 1 18 18 A H4' H 1 4.477 0.006 . 1 . . . . 18 A H4' . 17972 1 156 . 1 1 18 18 A H8 H 1 7.748 0.004 . 1 . . . . 18 A H8 . 17972 1 157 . 1 1 18 18 A C1' C 13 93.096 0.016 . 1 . . . . 18 A C1' . 17972 1 158 . 1 1 18 18 A C2 C 13 153.739 0.016 . 1 . . . . 18 A C2 . 17972 1 159 . 1 1 18 18 A C3' C 13 74.631 0.016 . 1 . . . . 18 A C3' . 17972 1 160 . 1 1 18 18 A C8 C 13 139.298 0.016 . 1 . . . . 18 A C8 . 17972 1 161 . 1 1 19 19 U H1' H 1 5.465 0.004 . 1 . . . . 19 U H1' . 17972 1 162 . 1 1 19 19 U H2' H 1 4.334 0.008 . 1 . . . . 19 U H2' . 17972 1 163 . 1 1 19 19 U H5 H 1 4.942 0.001 . 1 . . . . 19 U H5 . 17972 1 164 . 1 1 19 19 U H6 H 1 7.515 0.004 . 1 . . . . 19 U H6 . 17972 1 165 . 1 1 19 19 U C1' C 13 93.224 0.016 . 1 . . . . 19 U C1' . 17972 1 166 . 1 1 19 19 U C6 C 13 141.218 0.016 . 1 . . . . 19 U C6 . 17972 1 167 . 1 1 20 20 C H1' H 1 5.614 0.001 . 1 . . . . 20 C H1' . 17972 1 168 . 1 1 20 20 C H2' H 1 4.466 0.004 . 2 . . . . 20 C H2' . 17972 1 169 . 1 1 20 20 C H3' H 1 4.370 0.006 . 1 . . . . 20 C H3' . 17972 1 170 . 1 1 20 20 C H4' H 1 4.416 0.006 . 1 . . . . 20 C H4' . 17972 1 171 . 1 1 20 20 C H5 H 1 5.474 0.003 . 1 . . . . 20 C H5 . 17972 1 172 . 1 1 20 20 C H5' H 1 4.086 0.006 . 2 . . . . 20 C H5' . 17972 1 173 . 1 1 20 20 C H6 H 1 7.604 0.005 . 1 . . . . 20 C H6 . 17972 1 174 . 1 1 20 20 C C1' C 13 93.736 0.016 . 1 . . . . 20 C C1' . 17972 1 175 . 1 1 20 20 C C2' C 13 76.679 0.016 . 1 . . . . 20 C C2' . 17972 1 176 . 1 1 20 20 C C6 C 13 141.249 0.016 . 1 . . . . 20 C C6 . 17972 1 177 . 1 1 21 21 A H1' H 1 5.829 0.004 . 1 . . . . 21 A H1' . 17972 1 178 . 1 1 21 21 A H2 H 1 7.280 0.003 . 1 . . . . 21 A H2 . 17972 1 179 . 1 1 21 21 A H2' H 1 4.628 0.002 . 2 . . . . 21 A H2' . 17972 1 180 . 1 1 21 21 A H3' H 1 4.279 0.006 . 1 . . . . 21 A H3' . 17972 1 181 . 1 1 21 21 A H4' H 1 4.416 0.006 . 1 . . . . 21 A H4' . 17972 1 182 . 1 1 21 21 A H5' H 1 4.167 0.006 . 2 . . . . 21 A H5' . 17972 1 183 . 1 1 21 21 A H8 H 1 8.047 0.004 . 1 . . . . 21 A H8 . 17972 1 184 . 1 1 21 21 A C1' C 13 90.753 0.016 . 1 . . . . 21 A C1' . 17972 1 185 . 1 1 21 21 A C2 C 13 153.565 0.016 . 1 . . . . 21 A C2 . 17972 1 186 . 1 1 21 21 A C8 C 13 140.163 0.016 . 1 . . . . 21 A C8 . 17972 1 187 . 1 1 22 22 G H1' H 1 5.445 0.001 . 1 . . . . 22 G H1' . 17972 1 188 . 1 1 22 22 G H2' H 1 4.441 0.003 . 2 . . . . 22 G H2' . 17972 1 189 . 1 1 22 22 G H3' H 1 4.404 0.002 . 1 . . . . 22 G H3' . 17972 1 190 . 1 1 22 22 G H4' H 1 4.285 0.003 . 1 . . . . 22 G H4' . 17972 1 191 . 1 1 22 22 G H5'' H 1 4.068 0.006 . 2 . . . . 22 G H5'' . 17972 1 192 . 1 1 22 22 G H8 H 1 7.333 0.001 . 1 . . . . 22 G H8 . 17972 1 193 . 1 1 22 22 G C1' C 13 92.900 0.016 . 1 . . . . 22 G C1' . 17972 1 194 . 1 1 22 22 G C2' C 13 74.854 0.016 . 1 . . . . 22 G C2' . 17972 1 195 . 1 1 22 22 G C8 C 13 136.333 0.016 . 1 . . . . 22 G C8 . 17972 1 196 . 1 1 23 23 C H1' H 1 5.542 0.001 . 1 . . . . 23 C H1' . 17972 1 197 . 1 1 23 23 C H2' H 1 4.254 0.002 . 2 . . . . 23 C H2' . 17972 1 198 . 1 1 23 23 C H5 H 1 5.187 0.002 . 1 . . . . 23 C H5 . 17972 1 199 . 1 1 23 23 C H6 H 1 7.635 0.003 . 1 . . . . 23 C H6 . 17972 1 200 . 1 1 23 23 C C1' C 13 94.101 0.016 . 1 . . . . 23 C C1' . 17972 1 201 . 1 1 23 23 C C6 C 13 141.372 0.016 . 1 . . . . 23 C C6 . 17972 1 202 . 1 1 24 24 C H1' H 1 5.782 0.005 . 1 . . . . 24 C H1' . 17972 1 203 . 1 1 24 24 C H2' H 1 4.009 0.002 . 2 . . . . 24 C H2' . 17972 1 204 . 1 1 24 24 C H3' H 1 4.175 0.001 . 1 . . . . 24 C H3' . 17972 1 205 . 1 1 24 24 C H5 H 1 5.528 0.003 . 1 . . . . 24 C H5 . 17972 1 206 . 1 1 24 24 C H6 H 1 7.672 0.013 . 1 . . . . 24 C H6 . 17972 1 207 . 1 1 24 24 C C1' C 13 92.900 0.016 . 1 . . . . 24 C C1' . 17972 1 208 . 1 1 24 24 C C2' C 13 77.547 0.016 . 1 . . . . 24 C C2' . 17972 1 209 . 1 1 24 24 C C3' C 13 69.714 0.016 . 1 . . . . 24 C C3' . 17972 1 210 . 1 1 24 24 C C6 C 13 141.838 0.016 . 1 . . . . 24 C C6 . 17972 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_chem_shift_2ist_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_2ist_1 _Assigned_chem_shift_list.Entry_ID 17972 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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' . . . 17972 2 9 '2D 1H-15N HMQC' . . . 17972 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 . 1 1 1 1 G H1 H 1 12.728 0.004 . 1 . . . . 1 G H1 . 17972 2 2 . 1 1 1 1 G H21 H 1 8.235 0.001 . 2 . . . . 1 G H21 . 17972 2 3 . 1 1 1 1 G H22 H 1 6.914 0.001 . 2 . . . . 1 G H22 . 17972 2 4 . 1 1 2 2 G H1 H 1 13.254 0.001 . 1 . . . . 2 G H1 . 17972 2 5 . 1 1 2 2 G H21 H 1 8.447 0.005 . 2 . . . . 2 G H21 . 17972 2 6 . 1 1 2 2 G H22 H 1 6.813 0.017 . 2 . . . . 2 G H22 . 17972 2 7 . 1 1 3 3 C H5 H 1 5.101 0.020 . 1 . . . . 3 C H5 . 17972 2 8 . 1 1 4 4 U H1' H 1 5.647 0.020 . 1 . . . . 4 U H1' . 17972 2 9 . 1 1 4 4 U H5 H 1 5.403 0.020 . 1 . . . . 4 U H5 . 17972 2 10 . 1 1 4 4 U H6 H 1 7.624 0.020 . 1 . . . . 4 U H6 . 17972 2 11 . 1 1 7 7 G H1 H 1 11.847 0.001 . 1 . . . . 7 G H1 . 17972 2 12 . 1 1 8 8 A H2 H 1 7.654 0.007 . 1 . . . . 8 A H2 . 17972 2 13 . 1 1 8 8 A H61 H 1 7.784 0.020 . 2 . . . . 8 A H61 . 17972 2 14 . 1 1 8 8 A H62 H 1 6.636 0.020 . 2 . . . . 8 A H62 . 17972 2 15 . 1 1 9 9 U H3 H 1 13.989 0.035 . 1 . . . . 9 U H3 . 17972 2 16 . 1 1 10 10 C H1' H 1 5.487 0.080 . 1 . . . . 10 C H1' . 17972 2 17 . 1 1 10 10 C H41 H 1 8.122 0.002 . 2 . . . . 10 C H41 . 17972 2 18 . 1 1 10 10 C H42 H 1 6.821 0.001 . 2 . . . . 10 C H42 . 17972 2 19 . 1 1 11 11 A H2 H 1 7.126 0.001 . 1 . . . . 11 A H2 . 17972 2 20 . 1 1 11 11 A H2' H 1 4.354 0.020 . 1 . . . . 11 A H2' . 17972 2 21 . 1 1 12 12 G H1 H 1 10.105 0.002 . 1 . . . . 12 G H1 . 17972 2 22 . 1 1 12 12 G H2' H 1 4.181 0.020 . 1 . . . . 12 G H2' . 17972 2 23 . 1 1 15 15 A H2 H 1 7.509 0.020 . 1 . . . . 15 A H2 . 17972 2 24 . 1 1 15 15 A H62 H 1 7.842 0.020 . 2 . . . . 15 A H62 . 17972 2 25 . 1 1 16 16 U H3 H 1 13.208 0.036 . 1 . . . . 16 U H3 . 17972 2 26 . 1 1 17 17 G H1 H 1 11.542 0.001 . 1 . . . . 17 G H1 . 17972 2 27 . 1 1 17 17 G H21 H 1 7.775 0.020 . 2 . . . . 17 G H21 . 17972 2 28 . 1 1 17 17 G H22 H 1 6.002 0.005 . 2 . . . . 17 G H22 . 17972 2 29 . 1 1 18 18 A H2 H 1 7.499 0.004 . 1 . . . . 18 A H2 . 17972 2 30 . 1 1 19 19 U H3 H 1 13.849 0.031 . 1 . . . . 19 U H3 . 17972 2 31 . 1 1 20 20 C H41 H 1 7.845 0.017 . 2 . . . . 20 C H41 . 17972 2 32 . 1 1 20 20 C H42 H 1 6.688 0.008 . 2 . . . . 20 C H42 . 17972 2 33 . 1 1 21 21 A H1' H 1 5.690 0.020 . 1 . . . . 21 A H1' . 17972 2 34 . 1 1 21 21 A H61 H 1 7.753 0.020 . 2 . . . . 21 A H61 . 17972 2 35 . 1 1 22 22 G H1 H 1 13.188 0.005 . 1 . . . . 22 G H1 . 17972 2 36 . 1 1 22 22 G H21 H 1 8.354 0.001 . 2 . . . . 22 G H21 . 17972 2 37 . 1 1 24 24 C H1' H 1 5.636 0.020 . 1 . . . . 24 C H1' . 17972 2 stop_ save_