################################### # 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5559 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _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 $sample_1 . 5559 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 5.700 0.005 . 1 . . . . . . . . 5559 1 2 . 1 1 1 1 G H2' H 1 4.738 0.002 . 1 . . . . . . . . 5559 1 3 . 1 1 1 1 G H8 H 1 8.007 0.013 . 1 . . . . . . . . 5559 1 4 . 1 1 2 2 A C1' C 13 90.952 0.1 . 1 . . . . . . . . 5559 1 5 . 1 1 2 2 A C2 C 13 155.208 0.1 . 1 . . . . . . . . 5559 1 6 . 1 1 2 2 A H1' H 1 5.985 0.010 . 1 . . . . . . . . 5559 1 7 . 1 1 2 2 A H2 H 1 8.014 0.005 . 1 . . . . . . . . 5559 1 8 . 1 1 2 2 A H2' H 1 4.776 0.009 . 1 . . . . . . . . 5559 1 9 . 1 1 2 2 A H8 H 1 8.259 0.010 . 1 . . . . . . . . 5559 1 10 . 1 1 3 3 C C1' C 13 93.152 0.1 . 1 . . . . . . . . 5559 1 11 . 1 1 3 3 C C5 C 13 98.527 0.1 . 1 . . . . . . . . 5559 1 12 . 1 1 3 3 C H1' H 1 5.412 0.011 . 1 . . . . . . . . 5559 1 13 . 1 1 3 3 C H2' H 1 4.523 0.004 . 1 . . . . . . . . 5559 1 14 . 1 1 3 3 C H5 H 1 5.699 0.014 . 1 . . . . . . . . 5559 1 15 . 1 1 3 3 C H6 H 1 7.791 0.011 . 1 . . . . . . . . 5559 1 16 . 1 1 4 4 A C1' C 13 92.733 0.1 . 1 . . . . . . . . 5559 1 17 . 1 1 4 4 A C2 C 13 152.827 0.1 . 1 . . . . . . . . 5559 1 18 . 1 1 4 4 A H1' H 1 5.969 0.002 . 1 . . . . . . . . 5559 1 19 . 1 1 4 4 A H2 H 1 7.293 0.003 . 1 . . . . . . . . 5559 1 20 . 1 1 4 4 A H2' H 1 4.766 0.002 . 1 . . . . . . . . 5559 1 21 . 1 1 4 4 A H5' H 1 4.274 0.002 . 1 . . . . . . . . 5559 1 22 . 1 1 4 4 A H8 H 1 8.143 0.004 . 1 . . . . . . . . 5559 1 23 . 1 1 5 5 G C1' C 13 92.870 0.1 . 1 . . . . . . . . 5559 1 24 . 1 1 5 5 G C2' C 13 75.441 0.1 . 1 . . . . . . . . 5559 1 25 . 1 1 5 5 G C8 C 13 136.063 0.1 . 1 . . . . . . . . 5559 1 26 . 1 1 5 5 G H1' H 1 5.632 0.001 . 1 . . . . . . . . 5559 1 27 . 1 1 5 5 G H2' H 1 4.416 0.002 . 1 . . . . . . . . 5559 1 28 . 1 1 5 5 G H3' H 1 4.499 0.004 . 1 . . . . . . . . 5559 1 29 . 1 1 5 5 G H4' H 1 4.565 0.003 . 1 . . . . . . . . 5559 1 30 . 1 1 5 5 G H5'' H 1 4.452 0.002 . 1 . . . . . . . . 5559 1 31 . 1 1 5 5 G H5' H 1 4.130 0.001 . 1 . . . . . . . . 5559 1 32 . 1 1 5 5 G H8 H 1 7.278 0.001 . 1 . . . . . . . . 5559 1 33 . 1 1 6 6 U C2' C 13 75.468 0.1 . 1 . . . . . . . . 5559 1 34 . 1 1 6 6 U C5 C 13 102.709 0.1 . 1 . . . . . . . . 5559 1 35 . 1 1 6 6 U H1' H 1 5.586 0.001 . 1 . . . . . . . . 5559 1 36 . 1 1 6 6 U H2' H 1 4.524 0.002 . 1 . . . . . . . . 5559 1 37 . 1 1 6 6 U H5 H 1 5.078 0.003 . 1 . . . . . . . . 5559 1 38 . 1 1 6 6 U H5' H 1 4.110 0.003 . 1 . . . . . . . . 5559 1 39 . 1 1 6 6 U H6 H 1 7.763 0.004 . 1 . . . . . . . . 5559 1 40 . 1 1 7 7 C C1' C 13 94.218 0.1 . 1 . . . . . . . . 5559 1 41 . 1 1 7 7 C C2' C 13 75.649 0.1 . 1 . . . . . . . . 5559 1 42 . 1 1 7 7 C C5 C 13 97.841 0.1 . 1 . . . . . . . . 5559 1 43 . 1 1 7 7 C H1' H 1 5.620 0.001 . 1 . . . . . . . . 5559 1 44 . 1 1 7 7 C H2' H 1 4.366 0.002 . 1 . . . . . . . . 5559 1 45 . 1 1 7 7 C H3' H 1 4.485 0.003 . 1 . . . . . . . . 5559 1 46 . 1 1 7 7 C H5 H 1 5.694 0.002 . 1 . . . . . . . . 5559 1 47 . 1 1 7 7 C H5' H 1 4.130 0.001 . 1 . . . . . . . . 5559 1 48 . 1 1 7 7 C H6 H 1 7.893 0.003 . 1 . . . . . . . . 5559 1 49 . 1 1 8 8 U C1' C 13 93.794 0.1 . 1 . . . . . . . . 5559 1 50 . 1 1 8 8 U C2' C 13 75.334 0.1 . 1 . . . . . . . . 5559 1 51 . 1 1 8 8 U C5 C 13 103.412 0.1 . 1 . . . . . . . . 5559 1 52 . 1 1 8 8 U C6 C 13 142.374 0.1 . 1 . . . . . . . . 5559 1 53 . 1 1 8 8 U H1' H 1 5.543 0.001 . 1 . . . . . . . . 5559 1 54 . 1 1 8 8 U H2' H 1 4.550 0.002 . 1 . . . . . . . . 5559 1 55 . 1 1 8 8 U H5 H 1 5.431 0.002 . 1 . . . . . . . . 5559 1 56 . 1 1 8 8 U H5'' H 1 4.602 0.005 . 1 . . . . . . . . 5559 1 57 . 1 1 8 8 U H5' H 1 4.124 0.003 . 1 . . . . . . . . 5559 1 58 . 1 1 8 8 U H6 H 1 7.940 0.003 . 1 . . . . . . . . 5559 1 59 . 1 1 9 9 C C1' C 13 94.002 0.1 . 1 . . . . . . . . 5559 1 60 . 1 1 9 9 C C2' C 13 75.634 0.1 . 1 . . . . . . . . 5559 1 61 . 1 1 9 9 C C3' C 13 72.089 0.1 . 1 . . . . . . . . 5559 1 62 . 1 1 9 9 C C5 C 13 97.573 0.1 . 1 . . . . . . . . 5559 1 63 . 1 1 9 9 C H1' H 1 5.560 0.003 . 1 . . . . . . . . 5559 1 64 . 1 1 9 9 C H2' H 1 4.453 0.002 . 1 . . . . . . . . 5559 1 65 . 1 1 9 9 C H3' H 1 4.328 0.004 . 1 . . . . . . . . 5559 1 66 . 1 1 9 9 C H5 H 1 5.636 0.002 . 1 . . . . . . . . 5559 1 67 . 1 1 9 9 C H6 H 1 7.776 0.003 . 1 . . . . . . . . 5559 1 68 . 1 1 10 10 U C1' C 13 94.443 0.1 . 1 . . . . . . . . 5559 1 69 . 1 1 10 10 U C2' C 13 76.032 0.1 . 1 . . . . . . . . 5559 1 70 . 1 1 10 10 U C5 C 13 105.102 0.1 . 1 . . . . . . . . 5559 1 71 . 1 1 10 10 U H1' H 1 5.555 0.001 . 1 . . . . . . . . 5559 1 72 . 1 1 10 10 U H2' H 1 3.811 0.001 . 1 . . . . . . . . 5559 1 73 . 1 1 10 10 U H3' H 1 4.597 0.004 . 1 . . . . . . . . 5559 1 74 . 1 1 10 10 U H4' H 1 4.555 0.002 . 1 . . . . . . . . 5559 1 75 . 1 1 10 10 U H5 H 1 5.757 0.002 . 1 . . . . . . . . 5559 1 76 . 1 1 10 10 U H5'' H 1 4.545 0.001 . 1 . . . . . . . . 5559 1 77 . 1 1 10 10 U H5' H 1 4.139 0.005 . 1 . . . . . . . . 5559 1 78 . 1 1 10 10 U H6 H 1 7.790 0.001 . 1 . . . . . . . . 5559 1 79 . 1 1 11 11 A C1' C 13 88.350 0.1 . 1 . . . . . . . . 5559 1 80 . 1 1 11 11 A C2 C 13 155.829 0.1 . 1 . . . . . . . . 5559 1 81 . 1 1 11 11 A C2' C 13 75.542 0.1 . 1 . . . . . . . . 5559 1 82 . 1 1 11 11 A C3' C 13 78.227 0.1 . 1 . . . . . . . . 5559 1 83 . 1 1 11 11 A C4' C 13 87.418 0.1 . 1 . . . . . . . . 5559 1 84 . 1 1 11 11 A C8 C 13 143.175 0.1 . 1 . . . . . . . . 5559 1 85 . 1 1 11 11 A H1' H 1 6.143 0.003 . 1 . . . . . . . . 5559 1 86 . 1 1 11 11 A H2 H 1 8.300 0.003 . 1 . . . . . . . . 5559 1 87 . 1 1 11 11 A H2' H 1 5.118 0.002 . 1 . . . . . . . . 5559 1 88 . 1 1 11 11 A H3' H 1 4.143 0.002 . 1 . . . . . . . . 5559 1 89 . 1 1 11 11 A H4' H 1 4.590 0.002 . 1 . . . . . . . . 5559 1 90 . 1 1 11 11 A H5'' H 1 4.074 0.002 . 1 . . . . . . . . 5559 1 91 . 1 1 11 11 A H5' H 1 4.210 0.003 . 1 . . . . . . . . 5559 1 92 . 1 1 11 11 A H8 H 1 8.779 0.002 . 1 . . . . . . . . 5559 1 93 . 1 1 12 12 C C1' C 13 89.173 0.1 . 1 . . . . . . . . 5559 1 94 . 1 1 12 12 C C2' C 13 77.612 0.1 . 1 . . . . . . . . 5559 1 95 . 1 1 12 12 C C3' C 13 80.220 0.1 . 1 . . . . . . . . 5559 1 96 . 1 1 12 12 C C4' C 13 84.548 0.1 . 1 . . . . . . . . 5559 1 97 . 1 1 12 12 C C5 C 13 98.736 0.1 . 1 . . . . . . . . 5559 1 98 . 1 1 12 12 C C5' C 13 67.486 0.1 . 1 . . . . . . . . 5559 1 99 . 1 1 12 12 C C6 C 13 142.927 0.1 . 1 . . . . . . . . 5559 1 100 . 1 1 12 12 C H1' H 1 5.966 0.002 . 1 . . . . . . . . 5559 1 101 . 1 1 12 12 C H2' H 1 4.126 0.003 . 1 . . . . . . . . 5559 1 102 . 1 1 12 12 C H3' H 1 4.515 0.002 . 1 . . . . . . . . 5559 1 103 . 1 1 12 12 C H4' H 1 3.817 0.002 . 1 . . . . . . . . 5559 1 104 . 1 1 12 12 C H5 H 1 6.180 0.001 . 1 . . . . . . . . 5559 1 105 . 1 1 12 12 C H5'' H 1 3.650 0.002 . 1 . . . . . . . . 5559 1 106 . 1 1 12 12 C H5' H 1 2.787 0.002 . 1 . . . . . . . . 5559 1 107 . 1 1 12 12 C H6 H 1 7.709 0.002 . 1 . . . . . . . . 5559 1 108 . 1 1 13 13 G C1' C 13 94.540 0.1 . 1 . . . . . . . . 5559 1 109 . 1 1 13 13 G C2' C 13 77.339 0.1 . 1 . . . . . . . . 5559 1 110 . 1 1 13 13 G C3' C 13 75.993 0.1 . 1 . . . . . . . . 5559 1 111 . 1 1 13 13 G C5' C 13 69.057 0.1 . 1 . . . . . . . . 5559 1 112 . 1 1 13 13 G H1' H 1 5.960 0.002 . 1 . . . . . . . . 5559 1 113 . 1 1 13 13 G H2' H 1 4.838 0.002 . 1 . . . . . . . . 5559 1 114 . 1 1 13 13 G H3' H 1 5.633 0.001 . 1 . . . . . . . . 5559 1 115 . 1 1 13 13 G H4' H 1 4.421 0.002 . 1 . . . . . . . . 5559 1 116 . 1 1 13 13 G H5'' H 1 4.422 0.002 . 1 . . . . . . . . 5559 1 117 . 1 1 13 13 G H5' H 1 4.209 0.002 . 1 . . . . . . . . 5559 1 118 . 1 1 13 13 G H8 H 1 7.828 0.001 . 1 . . . . . . . . 5559 1 119 . 1 1 14 14 G C1' C 13 93.152 0.1 . 1 . . . . . . . . 5559 1 120 . 1 1 14 14 G C2' C 13 75.204 0.1 . 1 . . . . . . . . 5559 1 121 . 1 1 14 14 G C3' C 13 74.686 0.1 . 1 . . . . . . . . 5559 1 122 . 1 1 14 14 G C5' C 13 69.751 0.1 . 1 . . . . . . . . 5559 1 123 . 1 1 14 14 G H1' H 1 4.437 0.004 . 1 . . . . . . . . 5559 1 124 . 1 1 14 14 G H2' H 1 4.533 0.002 . 1 . . . . . . . . 5559 1 125 . 1 1 14 14 G H3' H 1 4.353 0.004 . 1 . . . . . . . . 5559 1 126 . 1 1 14 14 G H4' H 1 4.414 0.010 . 1 . . . . . . . . 5559 1 127 . 1 1 14 14 G H5'' H 1 4.537 0.001 . 1 . . . . . . . . 5559 1 128 . 1 1 14 14 G H5' H 1 4.307 0.001 . 1 . . . . . . . . 5559 1 129 . 1 1 14 14 G H8 H 1 8.298 0.002 . 1 . . . . . . . . 5559 1 130 . 1 1 15 15 A C1' C 13 93.041 0.1 . 1 . . . . . . . . 5559 1 131 . 1 1 15 15 A C2 C 13 153.414 0.1 . 1 . . . . . . . . 5559 1 132 . 1 1 15 15 A C2' C 13 75.818 0.1 . 1 . . . . . . . . 5559 1 133 . 1 1 15 15 A H1' H 1 5.985 0.003 . 1 . . . . . . . . 5559 1 134 . 1 1 15 15 A H2 H 1 7.469 0.002 . 1 . . . . . . . . 5559 1 135 . 1 1 15 15 A H2' H 1 4.714 0.003 . 1 . . . . . . . . 5559 1 136 . 1 1 15 15 A H3' H 1 4.686 0.004 . 1 . . . . . . . . 5559 1 137 . 1 1 15 15 A H8 H 1 7.761 0.001 . 1 . . . . . . . . 5559 1 138 . 1 1 16 16 G C1' C 13 92.789 0.1 . 1 . . . . . . . . 5559 1 139 . 1 1 16 16 G C2' C 13 75.566 0.1 . 1 . . . . . . . . 5559 1 140 . 1 1 16 16 G C5' C 13 66.117 0.1 . 1 . . . . . . . . 5559 1 141 . 1 1 16 16 G C8 C 13 135.999 0.1 . 1 . . . . . . . . 5559 1 142 . 1 1 16 16 G H1' H 1 5.614 0.002 . 1 . . . . . . . . 5559 1 143 . 1 1 16 16 G H2' H 1 4.554 0.001 . 1 . . . . . . . . 5559 1 144 . 1 1 16 16 G H5'' H 1 4.461 0.001 . 1 . . . . . . . . 5559 1 145 . 1 1 16 16 G H5' H 1 4.079 0.001 . 1 . . . . . . . . 5559 1 146 . 1 1 16 16 G H8 H 1 7.117 0.003 . 1 . . . . . . . . 5559 1 147 . 1 1 17 17 A C1' C 13 93.041 0.1 . 1 . . . . . . . . 5559 1 148 . 1 1 17 17 A C2 C 13 154.212 0.1 . 1 . . . . . . . . 5559 1 149 . 1 1 17 17 A C2' C 13 75.674 0.1 . 1 . . . . . . . . 5559 1 150 . 1 1 17 17 A H1' H 1 5.985 0.003 . 1 . . . . . . . . 5559 1 151 . 1 1 17 17 A H2 H 1 7.838 0.002 . 1 . . . . . . . . 5559 1 152 . 1 1 17 17 A H2' H 1 4.614 0.002 . 1 . . . . . . . . 5559 1 153 . 1 1 17 17 A H5' H 1 4.141 0.001 . 1 . . . . . . . . 5559 1 154 . 1 1 17 17 A H8 H 1 7.800 0.002 . 1 . . . . . . . . 5559 1 155 . 1 1 18 18 C C1' C 13 94.073 0.1 . 1 . . . . . . . . 5559 1 156 . 1 1 18 18 C C2' C 13 75.656 0.1 . 1 . . . . . . . . 5559 1 157 . 1 1 18 18 C C3' C 13 72.611 0.1 . 1 . . . . . . . . 5559 1 158 . 1 1 18 18 C C5 C 13 97.454 0.1 . 1 . . . . . . . . 5559 1 159 . 1 1 18 18 C C5' C 13 65.013 0.1 . 1 . . . . . . . . 5559 1 160 . 1 1 18 18 C H1' H 1 5.392 0.002 . 1 . . . . . . . . 5559 1 161 . 1 1 18 18 C H2' H 1 4.284 0.002 . 1 . . . . . . . . 5559 1 162 . 1 1 18 18 C H3' H 1 4.337 0.003 . 1 . . . . . . . . 5559 1 163 . 1 1 18 18 C H4' H 1 4.427 0.003 . 1 . . . . . . . . 5559 1 164 . 1 1 18 18 C H5 H 1 5.244 0.002 . 1 . . . . . . . . 5559 1 165 . 1 1 18 18 C H5'' H 1 4.506 0.004 . 1 . . . . . . . . 5559 1 166 . 1 1 18 18 C H5' H 1 4.059 0.002 . 1 . . . . . . . . 5559 1 167 . 1 1 18 18 C H6 H 1 7.431 0.003 . 1 . . . . . . . . 5559 1 168 . 1 1 19 19 U C2' C 13 75.505 0.1 . 1 . . . . . . . . 5559 1 169 . 1 1 19 19 U C5 C 13 103.965 0.1 . 1 . . . . . . . . 5559 1 170 . 1 1 19 19 U H1' H 1 5.586 0.001 . 1 . . . . . . . . 5559 1 171 . 1 1 19 19 U H2' H 1 4.388 0.003 . 1 . . . . . . . . 5559 1 172 . 1 1 19 19 U H5 H 1 5.390 0.002 . 1 . . . . . . . . 5559 1 173 . 1 1 19 19 U H6 H 1 7.801 0.001 . 1 . . . . . . . . 5559 1 174 . 1 1 20 20 G C1' C 13 90.882 0.1 . 1 . . . . . . . . 5559 1 175 . 1 1 20 20 G C2' C 13 78.050 0.1 . 1 . . . . . . . . 5559 1 176 . 1 1 20 20 G C3' C 13 71.047 0.1 . 1 . . . . . . . . 5559 1 177 . 1 1 20 20 G C4' C 13 84.474 0.1 . 1 . . . . . . . . 5559 1 178 . 1 1 20 20 G H1' H 1 5.918 0.002 . 1 . . . . . . . . 5559 1 179 . 1 1 20 20 G H2' H 1 4.211 0.003 . 1 . . . . . . . . 5559 1 180 . 1 1 20 20 G H3' H 1 4.397 0.005 . 1 . . . . . . . . 5559 1 181 . 1 1 20 20 G H4' H 1 4.301 0.002 . 1 . . . . . . . . 5559 1 182 . 1 1 20 20 G H5'' H 1 4.482 0.010 . 1 . . . . . . . . 5559 1 183 . 1 1 20 20 G H5' H 1 4.106 0.002 . 1 . . . . . . . . 5559 1 184 . 1 1 20 20 G H8 H 1 7.784 0.003 . 1 . . . . . . . . 5559 1 stop_ save_