################################### # 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 15858 _Assigned_chem_shift_list.ID 1 _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' . . . 15858 1 4 '2D 1H-13C HSQC' . . . 15858 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 12.301 0.005 . 1 . . . . 13 G H1 . 15858 1 2 . 1 1 1 1 G H1' H 1 5.284 0.005 . 1 . . . . 13 G H1' . 15858 1 3 . 1 1 1 1 G H2' H 1 4.240 0.005 . 1 . . . . 13 G H2' . 15858 1 4 . 1 1 1 1 G H3' H 1 4.417 0.005 . 1 . . . . 13 G H3' . 15858 1 5 . 1 1 1 1 G H4' H 1 4.005 0.005 . 1 . . . . 13 G H4' . 15858 1 6 . 1 1 1 1 G H5' H 1 3.628 0.005 . 1 . . . . 13 G H5' . 15858 1 7 . 1 1 1 1 G H5'' H 1 3.710 0.005 . 1 . . . . 13 G H5'' . 15858 1 8 . 1 1 1 1 G H8 H 1 7.667 0.005 . 1 . . . . 13 G H8 . 15858 1 9 . 1 1 1 1 G C8 C 13 137.41 0.05 . 1 . . . . 13 G C8 . 15858 1 10 . 1 1 2 2 G H1 H 1 11.393 0.005 . 1 . . . . 14 G H1 . 15858 1 11 . 1 1 2 2 G H1' H 1 5.645 0.005 . 1 . . . . 14 G H1' . 15858 1 12 . 1 1 2 2 G H2' H 1 4.457 0.005 . 1 . . . . 14 G H2' . 15858 1 13 . 1 1 2 2 G H3' H 1 4.389 0.005 . 1 . . . . 14 G H3' . 15858 1 14 . 1 1 2 2 G H4' H 1 4.283 0.005 . 1 . . . . 14 G H4' . 15858 1 15 . 1 1 2 2 G H8 H 1 7.232 0.005 . 1 . . . . 14 G H8 . 15858 1 16 . 1 1 2 2 G H21 H 1 7.521 0.005 . 1 . . . . 14 G H21 . 15858 1 17 . 1 1 2 2 G H22 H 1 6.053 0.005 . 1 . . . . 14 G H22 . 15858 1 18 . 1 1 2 2 G C1' C 13 90.05 0.05 . 1 . . . . 14 G C1' . 15858 1 19 . 1 1 2 2 G C8 C 13 134.17 0.05 . 1 . . . . 14 G C8 . 15858 1 20 . 1 1 3 3 C H1' H 1 5.278 0.005 . 1 . . . . 15 C H1' . 15858 1 21 . 1 1 3 3 C H2' H 1 4.206 0.005 . 1 . . . . 15 C H2' . 15858 1 22 . 1 1 3 3 C H3' H 1 4.403 0.005 . 1 . . . . 15 C H3' . 15858 1 23 . 1 1 3 3 C H4' H 1 4.373 0.005 . 1 . . . . 15 C H4' . 15858 1 24 . 1 1 3 3 C H5 H 1 5.308 0.005 . 1 . . . . 15 C H5 . 15858 1 25 . 1 1 3 3 C H5'' H 1 3.918 0.005 . 1 . . . . 15 C H5'' . 15858 1 26 . 1 1 3 3 C H6 H 1 7.533 0.005 . 1 . . . . 15 C H6 . 15858 1 27 . 1 1 3 3 C H41 H 1 8.069 0.005 . 1 . . . . 15 C H41 . 15858 1 28 . 1 1 3 3 C H42 H 1 6.679 0.005 . 1 . . . . 15 C H42 . 15858 1 29 . 1 1 3 3 C C1' C 13 90.54 0.05 . 1 . . . . 15 C C1' . 15858 1 30 . 1 1 3 3 C C5 C 13 95.44 0.05 . 1 . . . . 15 C C5 . 15858 1 31 . 1 1 3 3 C C6 C 13 137.35 0.05 . 1 . . . . 15 C C6 . 15858 1 32 . 1 1 4 4 A H1' H 1 5.732 0.005 . 1 . . . . 16 A H1' . 15858 1 33 . 1 1 4 4 A H2 H 1 7.209 0.005 . 1 . . . . 16 A H2 . 15858 1 34 . 1 1 4 4 A H2' H 1 4.375 0.005 . 1 . . . . 16 A H2' . 15858 1 35 . 1 1 4 4 A H3' H 1 4.494 0.005 . 1 . . . . 16 A H3' . 15858 1 36 . 1 1 4 4 A H4' H 1 4.300 0.005 . 1 . . . . 16 A H4' . 15858 1 37 . 1 1 4 4 A H5'' H 1 3.942 0.005 . 1 . . . . 16 A H5'' . 15858 1 38 . 1 1 4 4 A H8 H 1 7.840 0.005 . 1 . . . . 16 A H8 . 15858 1 39 . 1 1 4 4 A H61 H 1 7.705 0.005 . 1 . . . . 16 A H61 . 15858 1 40 . 1 1 4 4 A H62 H 1 6.056 0.005 . 1 . . . . 16 A H62 . 15858 1 41 . 1 1 4 4 A C1' C 13 90.08 0.05 . 1 . . . . 16 A C1' . 15858 1 42 . 1 1 4 4 A C2 C 13 150.58 0.05 . 1 . . . . 16 A C2 . 15858 1 43 . 1 1 4 4 A C8 C 13 136.41 0.05 . 1 . . . . 16 A C8 . 15858 1 44 . 1 1 5 5 C H1' H 1 5.205 0.005 . 1 . . . . 17 C H1' . 15858 1 45 . 1 1 5 5 C H2' H 1 4.022 0.005 . 1 . . . . 17 C H2' . 15858 1 46 . 1 1 5 5 C H3' H 1 4.194 0.005 . 1 . . . . 17 C H3' . 15858 1 47 . 1 1 5 5 C H4' H 1 4.178 0.005 . 1 . . . . 17 C H4' . 15858 1 48 . 1 1 5 5 C H5 H 1 5.035 0.005 . 1 . . . . 17 C H5 . 15858 1 49 . 1 1 5 5 C H5'' H 1 3.862 0.005 . 1 . . . . 17 C H5'' . 15858 1 50 . 1 1 5 5 C H6 H 1 7.374 0.005 . 1 . . . . 17 C H6 . 15858 1 51 . 1 1 5 5 C H41 H 1 8.037 0.005 . 1 . . . . 17 C H41 . 15858 1 52 . 1 1 5 5 C H42 H 1 6.767 0.005 . 1 . . . . 17 C H42 . 15858 1 53 . 1 1 5 5 C C1' C 13 90.72 0.05 . 1 . . . . 17 C C1' . 15858 1 54 . 1 1 5 5 C C5 C 13 94.32 0.05 . 1 . . . . 17 C C5 . 15858 1 55 . 1 1 5 5 C C6 C 13 137.91 0.05 . 1 . . . . 17 C C6 . 15858 1 56 . 1 1 6 6 U H1' H 1 5.322 0.005 . 1 . . . . 18 U H1' . 15858 1 57 . 1 1 6 6 U H2' H 1 4.191 0.005 . 1 . . . . 18 U H2' . 15858 1 58 . 1 1 6 6 U H3 H 1 13.569 0.005 . 1 . . . . 18 U H3 . 15858 1 59 . 1 1 6 6 U H3' H 1 4.347 0.005 . 1 . . . . 18 U H3' . 15858 1 60 . 1 1 6 6 U H4' H 1 4.336 0.005 . 1 . . . . 18 U H4' . 15858 1 61 . 1 1 6 6 U H5 H 1 5.153 0.005 . 1 . . . . 18 U H5 . 15858 1 62 . 1 1 6 6 U H5'' H 1 3.860 0.005 . 1 . . . . 18 U H5'' . 15858 1 63 . 1 1 6 6 U H6 H 1 7.606 0.005 . 1 . . . . 18 U H6 . 15858 1 64 . 1 1 6 6 U C1' C 13 90.69 0.05 . 1 . . . . 18 U C1' . 15858 1 65 . 1 1 6 6 U C5 C 13 101.02 0.05 . 1 . . . . 18 U C5 . 15858 1 66 . 1 1 6 6 U C6 C 13 138.54 0.05 . 1 . . . . 18 U C6 . 15858 1 67 . 1 1 7 7 G H1 H 1 12.222 0.005 . 1 . . . . 19 G H1 . 15858 1 68 . 1 1 7 7 G H1' H 1 5.677 0.005 . 1 . . . . 19 G H1' . 15858 1 69 . 1 1 7 7 G H2' H 1 3.865 0.005 . 1 . . . . 19 G H2' . 15858 1 70 . 1 1 7 7 G H3' H 1 4.122 0.005 . 1 . . . . 19 G H3' . 15858 1 71 . 1 1 7 7 G H4' H 1 4.049 0.005 . 1 . . . . 19 G H4' . 15858 1 72 . 1 1 7 7 G H8 H 1 7.509 0.005 . 1 . . . . 19 G H8 . 15858 1 73 . 1 1 7 7 G C1' C 13 88.3 0.05 . 1 . . . . 19 G C1' . 15858 1 74 . 1 1 7 7 G C8 C 13 134.81 0.05 . 1 . . . . 19 G C8 . 15858 1 75 . 2 2 1 1 C H1' H 1 5.231 0.005 . 1 . . . . 59 C H1' . 15858 1 76 . 2 2 1 1 C H2' H 1 4.349 0.005 . 1 . . . . 59 C H2' . 15858 1 77 . 2 2 1 1 C H3' H 1 4.094 0.005 . 1 . . . . 59 C H3' . 15858 1 78 . 2 2 1 1 C H4' H 1 4.368 0.005 . 1 . . . . 59 C H4' . 15858 1 79 . 2 2 1 1 C H5 H 1 5.762 0.005 . 1 . . . . 59 C H5 . 15858 1 80 . 2 2 1 1 C H5' H 1 3.813 0.005 . 1 . . . . 59 C H5' . 15858 1 81 . 2 2 1 1 C H5'' H 1 3.712 0.005 . 1 . . . . 59 C H5'' . 15858 1 82 . 2 2 1 1 C H6 H 1 7.869 0.005 . 1 . . . . 59 C H6 . 15858 1 83 . 2 2 1 1 C H41 H 1 8.038 0.005 . 1 . . . . 59 C H41 . 15858 1 84 . 2 2 1 1 C H42 H 1 6.896 0.005 . 1 . . . . 59 C H42 . 15858 1 85 . 2 2 1 1 C C1' C 13 90.74 0.05 . 1 . . . . 59 C C1' . 15858 1 86 . 2 2 1 1 C C5 C 13 95.09 0.05 . 1 . . . . 59 C C5 . 15858 1 87 . 2 2 1 1 C C6 C 13 141.71 0.05 . 1 . . . . 59 C C6 . 15858 1 88 . 2 2 2 2 A H1' H 1 5.793 0.005 . 1 . . . . 60 A H1' . 15858 1 89 . 2 2 2 2 A H2 H 1 7.041 0.005 . 1 . . . . 60 A H2 . 15858 1 90 . 2 2 2 2 A H2' H 1 4.582 0.005 . 1 . . . . 60 A H2' . 15858 1 91 . 2 2 2 2 A H3' H 1 4.290 0.005 . 1 . . . . 60 A H3' . 15858 1 92 . 2 2 2 2 A H4' H 1 4.341 0.005 . 1 . . . . 60 A H4' . 15858 1 93 . 2 2 2 2 A H5'' H 1 4.018 0.005 . 1 . . . . 60 A H5'' . 15858 1 94 . 2 2 2 2 A H8 H 1 8.013 0.005 . 1 . . . . 60 A H8 . 15858 1 95 . 2 2 2 2 A H62 H 1 6.183 0.005 . 1 . . . . 60 A H62 . 15858 1 96 . 2 2 2 2 A C1' C 13 90.02 0.05 . 1 . . . . 60 A C1' . 15858 1 97 . 2 2 2 2 A C2 C 13 150.03 0.05 . 1 . . . . 60 A C2 . 15858 1 98 . 2 2 2 2 A C8 C 13 138.03 0.05 . 1 . . . . 60 A C8 . 15858 1 99 . 2 2 3 3 G H1 H 1 13.141 0.005 . 1 . . . . 61 G H1 . 15858 1 100 . 2 2 3 3 G H1' H 1 5.399 0.005 . 1 . . . . 61 G H1' . 15858 1 101 . 2 2 3 3 G H2' H 1 4.167 0.005 . 1 . . . . 61 G H2' . 15858 1 102 . 2 2 3 3 G H3' H 1 4.265 0.005 . 1 . . . . 61 G H3' . 15858 1 103 . 2 2 3 3 G H4' H 1 4.252 0.005 . 1 . . . . 61 G H4' . 15858 1 104 . 2 2 3 3 G H5'' H 1 3.908 0.005 . 1 . . . . 61 G H5'' . 15858 1 105 . 2 2 3 3 G H8 H 1 7.075 0.005 . 1 . . . . 61 G H8 . 15858 1 106 . 2 2 3 3 G H21 H 1 8.069 0.005 . 1 . . . . 61 G H21 . 15858 1 107 . 2 2 3 3 G H22 H 1 5.934 0.005 . 1 . . . . 61 G H22 . 15858 1 108 . 2 2 3 3 G C1' C 13 90.07 0.05 . 1 . . . . 61 G C1' . 15858 1 109 . 2 2 3 3 G C8 C 13 133.64 0.05 . 1 . . . . 61 G C8 . 15858 1 110 . 2 2 4 4 U H1' H 1 5.315 0.005 . 1 . . . . 62 U H1' . 15858 1 111 . 2 2 4 4 U H2' H 1 4.469 0.005 . 1 . . . . 62 U H2' . 15858 1 112 . 2 2 4 4 U H3 H 1 13.366 0.005 . 1 . . . . 62 U H3 . 15858 1 113 . 2 2 4 4 U H3' H 1 4.329 0.005 . 1 . . . . 62 U H3' . 15858 1 114 . 2 2 4 4 U H4' H 1 4.229 0.005 . 1 . . . . 62 U H4' . 15858 1 115 . 2 2 4 4 U H5 H 1 4.858 0.005 . 1 . . . . 62 U H5 . 15858 1 116 . 2 2 4 4 U H5'' H 1 3.880 0.005 . 1 . . . . 62 U H5'' . 15858 1 117 . 2 2 4 4 U H6 H 1 7.474 0.005 . 1 . . . . 62 U H6 . 15858 1 118 . 2 2 4 4 U C1' C 13 90.46 0.05 . 1 . . . . 62 U C1' . 15858 1 119 . 2 2 4 4 U C5 C 13 100.51 0.05 . 1 . . . . 62 U C5 . 15858 1 120 . 2 2 4 4 U C6 C 13 138.14 0.05 . 1 . . . . 62 U C6 . 15858 1 121 . 2 2 5 5 G H1 H 1 12.472 0.005 . 1 . . . . 63 G H1 . 15858 1 122 . 2 2 5 5 G H1' H 1 5.590 0.005 . 1 . . . . 63 G H1' . 15858 1 123 . 2 2 5 5 G H2' H 1 4.449 0.005 . 1 . . . . 63 G H2' . 15858 1 124 . 2 2 5 5 G H3' H 1 4.249 0.005 . 1 . . . . 63 G H3' . 15858 1 125 . 2 2 5 5 G H4' H 1 4.300 0.005 . 1 . . . . 63 G H4' . 15858 1 126 . 2 2 5 5 G H5' H 1 3.928 0.005 . 1 . . . . 63 G H5' . 15858 1 127 . 2 2 5 5 G H5'' H 1 3.871 0.005 . 1 . . . . 63 G H5'' . 15858 1 128 . 2 2 5 5 G H8 H 1 7.419 0.005 . 1 . . . . 63 G H8 . 15858 1 129 . 2 2 5 5 G H21 H 1 7.587 0.005 . 1 . . . . 63 G H21 . 15858 1 130 . 2 2 5 5 G H22 H 1 5.792 0.005 . 1 . . . . 63 G H22 . 15858 1 131 . 2 2 5 5 G C1' C 13 87.97 0.05 . 1 . . . . 63 G C1' . 15858 1 132 . 2 2 5 5 G C8 C 13 133.14 0.05 . 1 . . . . 63 G C8 . 15858 1 133 . 2 2 6 6 U H1' H 1 5.640 0.005 . 1 . . . . 64 U H1' . 15858 1 134 . 2 2 6 6 U H2' H 1 3.900 0.005 . 1 . . . . 64 U H2' . 15858 1 135 . 2 2 6 6 U H3 H 1 11.992 0.005 . 1 . . . . 64 U H3 . 15858 1 136 . 2 2 6 6 U H3' H 1 4.009 0.005 . 1 . . . . 64 U H3' . 15858 1 137 . 2 2 6 6 U H4' H 1 3.809 0.005 . 1 . . . . 64 U H4' . 15858 1 138 . 2 2 6 6 U H5 H 1 5.227 0.005 . 1 . . . . 64 U H5 . 15858 1 139 . 2 2 6 6 U H6 H 1 7.626 0.005 . 1 . . . . 64 U H6 . 15858 1 140 . 2 2 6 6 U C1' C 13 91.02 0.05 . 1 . . . . 64 U C1' . 15858 1 141 . 2 2 6 6 U C5 C 13 101.47 0.05 . 1 . . . . 64 U C5 . 15858 1 142 . 2 2 6 6 U C6 C 13 137.88 0.05 . 1 . . . . 64 U C6 . 15858 1 143 . 2 2 7 7 C H1' H 1 5.512 0.005 . 1 . . . . 65 C H1' . 15858 1 144 . 2 2 7 7 C H2' H 1 4.338 0.005 . 1 . . . . 65 C H2' . 15858 1 145 . 2 2 7 7 C H3' H 1 4.323 0.005 . 1 . . . . 65 C H3' . 15858 1 146 . 2 2 7 7 C H4' H 1 3.865 0.005 . 1 . . . . 65 C H4' . 15858 1 147 . 2 2 7 7 C H5 H 1 5.477 0.005 . 1 . . . . 65 C H5 . 15858 1 148 . 2 2 7 7 C H6 H 1 7.627 0.005 . 1 . . . . 65 C H6 . 15858 1 149 . 2 2 7 7 C H41 H 1 8.038 0.005 . 1 . . . . 65 C H41 . 15858 1 150 . 2 2 7 7 C H42 H 1 6.741 0.005 . 1 . . . . 65 C H42 . 15858 1 151 . 2 2 7 7 C C1' C 13 90.23 0.05 . 1 . . . . 65 C C1' . 15858 1 152 . 2 2 7 7 C C5 C 13 94.74 0.05 . 1 . . . . 65 C C5 . 15858 1 153 . 2 2 7 7 C C6 C 13 140.08 0.05 . 1 . . . . 65 C C6 . 15858 1 stop_ save_