################################### # 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5636 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_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 . 5636 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 DT H6 H 1 7.370 0.002 . 1 . . . . . . . . 5636 1 2 . 1 1 1 1 DT H1' H 1 6.039 0.002 . 1 . . . . . . . . 5636 1 3 . 1 1 1 1 DT H2' H 1 1.825 0.002 . 1 . . . . . . . . 5636 1 4 . 1 1 1 1 DT H2'' H 1 2.298 0.002 . 1 . . . . . . . . 5636 1 5 . 1 1 1 1 DT H3' H 1 4.678 0.002 . 1 . . . . . . . . 5636 1 6 . 1 1 1 1 DT C6 C 13 139.47 0.02 . 1 . . . . . . . . 5636 1 7 . 1 1 1 1 DT C1' C 13 87.63 0.02 . 1 . . . . . . . . 5636 1 8 . 1 1 1 1 DT C2' C 13 39.75 0.02 . 1 . . . . . . . . 5636 1 9 . 1 1 1 1 DT C3' C 13 78.21 0.02 . 1 . . . . . . . . 5636 1 10 . 1 1 2 2 DA H2 H 1 8.172 0.002 . 1 . . . . . . . . 5636 1 11 . 1 1 2 2 DA H8 H 1 8.332 0.002 . 1 . . . . . . . . 5636 1 12 . 1 1 2 2 DA H1' H 1 6.374 0.002 . 1 . . . . . . . . 5636 1 13 . 1 1 2 2 DA H2' H 1 2.777 0.002 . 1 . . . . . . . . 5636 1 14 . 1 1 2 2 DA H2'' H 1 2.854 0.002 . 1 . . . . . . . . 5636 1 15 . 1 1 2 2 DA H3' H 1 5.013 0.002 . 1 . . . . . . . . 5636 1 16 . 1 1 2 2 DA C2 C 13 155.66 0.02 . 1 . . . . . . . . 5636 1 17 . 1 1 2 2 DA C8 C 13 142.16 0.02 . 1 . . . . . . . . 5636 1 18 . 1 1 2 2 DA C1' C 13 86.06 0.02 . 1 . . . . . . . . 5636 1 19 . 1 1 2 2 DA C2' C 13 40.37 0.02 . 1 . . . . . . . . 5636 1 20 . 1 1 2 2 DA C3' C 13 78.30 0.02 . 1 . . . . . . . . 5636 1 21 . 1 1 3 3 DC H5 H 1 5.869 0.002 . 1 . . . . . . . . 5636 1 22 . 1 1 3 3 DC H6 H 1 7.656 0.002 . 1 . . . . . . . . 5636 1 23 . 1 1 3 3 DC H1' H 1 6.218 0.002 . 1 . . . . . . . . 5636 1 24 . 1 1 3 3 DC H2' H 1 2.213 0.002 . 1 . . . . . . . . 5636 1 25 . 1 1 3 3 DC H2'' H 1 2.477 0.002 . 1 . . . . . . . . 5636 1 26 . 1 1 3 3 DC H3' H 1 4.825 0.002 . 1 . . . . . . . . 5636 1 27 . 1 1 3 3 DC C5 C 13 98.82 0.02 . 1 . . . . . . . . 5636 1 28 . 1 1 3 3 DC C6 C 13 143.40 0.02 . 1 . . . . . . . . 5636 1 29 . 1 1 3 3 DC C1' C 13 87.95 0.02 . 1 . . . . . . . . 5636 1 30 . 1 1 3 3 DC C2' C 13 41.03 0.02 . 1 . . . . . . . . 5636 1 31 . 1 1 3 3 DC C3' C 13 77.49 0.02 . 1 . . . . . . . . 5636 1 32 . 1 1 4 4 DC H5 H 1 6.022 0.002 . 1 . . . . . . . . 5636 1 33 . 1 1 4 4 DC H6 H 1 7.797 0.002 . 1 . . . . . . . . 5636 1 34 . 1 1 4 4 DC H1' H 1 6.230 0.002 . 1 . . . . . . . . 5636 1 35 . 1 1 4 4 DC H2' H 1 2.235 0.002 . 1 . . . . . . . . 5636 1 36 . 1 1 4 4 DC H2'' H 1 2.497 0.002 . 1 . . . . . . . . 5636 1 37 . 1 1 4 4 DC H3' H 1 4.821 0.002 . 1 . . . . . . . . 5636 1 38 . 1 1 4 4 DC C5 C 13 98.97 0.02 . 1 . . . . . . . . 5636 1 39 . 1 1 4 4 DC C6 C 13 143.73 0.02 . 1 . . . . . . . . 5636 1 40 . 1 1 4 4 DC C1' C 13 88.45 0.02 . 1 . . . . . . . . 5636 1 41 . 1 1 4 4 DC C2' C 13 41.06 0.02 . 1 . . . . . . . . 5636 1 42 . 1 1 4 4 DC C3' C 13 77.82 0.02 . 1 . . . . . . . . 5636 1 43 . 1 1 5 5 DT H6 H 1 7.464 0.002 . 1 . . . . . . . . 5636 1 44 . 1 1 5 5 DT H1' H 1 6.083 0.002 . 1 . . . . . . . . 5636 1 45 . 1 1 5 5 DT H2' H 1 2.023 0.002 . 1 . . . . . . . . 5636 1 46 . 1 1 5 5 DT H2'' H 1 2.339 0.002 . 1 . . . . . . . . 5636 1 47 . 1 1 5 5 DT H3' H 1 4.774 0.002 . 1 . . . . . . . . 5636 1 48 . 1 1 5 5 DT C6 C 13 139.37 0.02 . 1 . . . . . . . . 5636 1 49 . 1 1 5 5 DT C1' C 13 87.50 0.02 . 1 . . . . . . . . 5636 1 50 . 1 1 5 5 DT C2' C 13 39.99 0.02 . 1 . . . . . . . . 5636 1 51 . 1 1 5 5 DT C3' C 13 78.74 0.02 . 1 . . . . . . . . 5636 1 52 . 1 1 6 6 DG H8 H 1 7.923 0.002 . 1 . . . . . . . . 5636 1 53 . 1 1 6 6 DG H1' H 1 6.099 0.002 . 1 . . . . . . . . 5636 1 54 . 1 1 6 6 DG H2' H 1 2.665 0.002 . 1 . . . . . . . . 5636 1 55 . 1 1 6 6 DG H2'' H 1 2.768 0.002 . 1 . . . . . . . . 5636 1 56 . 1 1 6 6 DG H3' H 1 4.958 0.002 . 1 . . . . . . . . 5636 1 57 . 1 1 6 6 DG C8 C 13 139.66 0.02 . 1 . . . . . . . . 5636 1 58 . 1 1 6 6 DG C1' C 13 86.07 0.02 . 1 . . . . . . . . 5636 1 59 . 1 1 6 6 DG C2' C 13 40.12 0.02 . 1 . . . . . . . . 5636 1 60 . 1 1 6 6 DG C3' C 13 78.48 0.02 . 1 . . . . . . . . 5636 1 61 . 1 1 7 7 DT H6 H 1 7.379 0.002 . 1 . . . . . . . . 5636 1 62 . 1 1 7 7 DT H1' H 1 6.106 0.002 . 1 . . . . . . . . 5636 1 63 . 1 1 7 7 DT H2' H 1 2.035 0.002 . 1 . . . . . . . . 5636 1 64 . 1 1 7 7 DT H2'' H 1 2.358 0.002 . 1 . . . . . . . . 5636 1 65 . 1 1 7 7 DT H3' H 1 4.810 0.002 . 1 . . . . . . . . 5636 1 66 . 1 1 7 7 DT C6 C 13 139.14 0.02 . 1 . . . . . . . . 5636 1 67 . 1 1 7 7 DT C1' C 13 87.14 0.02 . 1 . . . . . . . . 5636 1 68 . 1 1 7 7 DT C2' C 13 39.88 0.02 . 1 . . . . . . . . 5636 1 69 . 1 1 7 7 DT C3' C 13 78.19 0.02 . 1 . . . . . . . . 5636 1 70 . 1 1 8 8 DG H8 H 1 7.951 0.002 . 1 . . . . . . . . 5636 1 71 . 1 1 8 8 DG H1' H 1 6.119 0.002 . 1 . . . . . . . . 5636 1 72 . 1 1 8 8 DG H2' H 1 2.694 0.002 . 1 . . . . . . . . 5636 1 73 . 1 1 8 8 DG H2'' H 1 2.769 0.002 . 1 . . . . . . . . 5636 1 74 . 1 1 8 8 DG H3' H 1 4.990 0.002 . 1 . . . . . . . . 5636 1 75 . 1 1 8 8 DG C8 C 13 139.61 0.02 . 1 . . . . . . . . 5636 1 76 . 1 1 8 8 DG C1' C 13 86.04 0.02 . 1 . . . . . . . . 5636 1 77 . 1 1 8 8 DG C2' C 13 40.12 0.02 . 1 . . . . . . . . 5636 1 78 . 1 1 8 8 DG C3' C 13 78.57 0.02 . 1 . . . . . . . . 5636 1 79 . 1 1 9 9 DT H6 H 1 7.429 0.002 . 1 . . . . . . . . 5636 1 80 . 1 1 9 9 DT H1' H 1 6.187 0.002 . 1 . . . . . . . . 5636 1 81 . 1 1 9 9 DT H2' H 1 2.200 0.002 . 1 . . . . . . . . 5636 1 82 . 1 1 9 9 DT H2'' H 1 2.392 0.002 . 1 . . . . . . . . 5636 1 83 . 1 1 9 9 DT H3' H 1 4.815 0.002 . 1 . . . . . . . . 5636 1 84 . 1 1 9 9 DT C6 C 13 139.22 0.02 . 1 . . . . . . . . 5636 1 85 . 1 1 9 9 DT C1' C 13 87.11 0.02 . 1 . . . . . . . . 5636 1 86 . 1 1 9 9 DT C2' C 13 40.30 0.02 . 1 . . . . . . . . 5636 1 87 . 1 1 9 9 DT C3' C 13 78.19 0.02 . 1 . . . . . . . . 5636 1 88 . 1 1 10 10 DC H5 H 1 5.972 0.002 . 1 . . . . . . . . 5636 1 89 . 1 1 10 10 DC H6 H 1 7.550 0.002 . 1 . . . . . . . . 5636 1 90 . 1 1 10 10 DC H1' H 1 6.069 0.002 . 1 . . . . . . . . 5636 1 91 . 1 1 10 10 DC H2' H 1 1.822 0.002 . 1 . . . . . . . . 5636 1 92 . 1 1 10 10 DC H2'' H 1 2.275 0.002 . 1 . . . . . . . . 5636 1 93 . 1 1 10 10 DC H3' H 1 4.739 0.002 . 1 . . . . . . . . 5636 1 94 . 1 1 10 10 DC C5 C 13 99.06 0.02 . 1 . . . . . . . . 5636 1 95 . 1 1 10 10 DC C6 C 13 143.48 0.02 . 1 . . . . . . . . 5636 1 96 . 1 1 10 10 DC C1' C 13 87.99 0.02 . 1 . . . . . . . . 5636 1 97 . 1 1 10 10 DC C2' C 13 40.42 0.02 . 1 . . . . . . . . 5636 1 98 . 1 1 10 10 DC C3' C 13 78.25 0.02 . 1 . . . . . . . . 5636 1 99 . 1 1 11 11 DA H2 H 1 8.015 0.002 . 1 . . . . . . . . 5636 1 100 . 1 1 11 11 DA H8 H 1 8.144 0.002 . 1 . . . . . . . . 5636 1 101 . 1 1 11 11 DA H1' H 1 6.083 0.002 . 1 . . . . . . . . 5636 1 102 . 1 1 11 11 DA H2' H 1 2.559 0.002 . 1 . . . . . . . . 5636 1 103 . 1 1 11 11 DA H2'' H 1 2.662 0.002 . 1 . . . . . . . . 5636 1 104 . 1 1 11 11 DA H3' H 1 4.944 0.002 . 1 . . . . . . . . 5636 1 105 . 1 1 11 11 DA C2 C 13 155.42 0.02 . 1 . . . . . . . . 5636 1 106 . 1 1 11 11 DA C8 C 13 141.80 0.02 . 1 . . . . . . . . 5636 1 107 . 1 1 11 11 DA C1' C 13 85.75 0.02 . 1 . . . . . . . . 5636 1 108 . 1 1 11 11 DA C2' C 13 39.85 0.02 . 1 . . . . . . . . 5636 1 109 . 1 1 11 11 DA C3' C 13 79.16 0.02 . 1 . . . . . . . . 5636 1 110 . 1 1 12 12 DA H2 H 1 7.949 0.002 . 1 . . . . . . . . 5636 1 111 . 1 1 12 12 DA H8 H 1 8.269 0.002 . 1 . . . . . . . . 5636 1 112 . 1 1 12 12 DA H1' H 1 6.267 0.002 . 1 . . . . . . . . 5636 1 113 . 1 1 12 12 DA H2' H 1 2.735 0.002 . 1 . . . . . . . . 5636 1 114 . 1 1 12 12 DA H2'' H 1 2.735 0.002 . 1 . . . . . . . . 5636 1 115 . 1 1 12 12 DA H3' H 1 5.032 0.002 . 1 . . . . . . . . 5636 1 116 . 1 1 12 12 DA C2 C 13 155.35 0.02 . 1 . . . . . . . . 5636 1 117 . 1 1 12 12 DA C8 C 13 141.78 0.02 . 1 . . . . . . . . 5636 1 118 . 1 1 12 12 DA C1' C 13 85.43 0.02 . 1 . . . . . . . . 5636 1 119 . 1 1 12 12 DA C2' C 13 40.61 0.02 . 1 . . . . . . . . 5636 1 120 . 1 1 12 12 DA C3' C 13 78.21 0.02 . 1 . . . . . . . . 5636 1 121 . 1 1 13 13 DT H6 H 1 7.445 0.002 . 1 . . . . . . . . 5636 1 122 . 1 1 13 13 DT H1' H 1 6.132 0.002 . 1 . . . . . . . . 5636 1 123 . 1 1 13 13 DT H2' H 1 2.251 0.002 . 1 . . . . . . . . 5636 1 124 . 1 1 13 13 DT H2'' H 1 2.457 0.002 . 1 . . . . . . . . 5636 1 125 . 1 1 13 13 DT H3' H 1 4.878 0.002 . 1 . . . . . . . . 5636 1 126 . 1 1 13 13 DT C6 C 13 139.14 0.02 . 1 . . . . . . . . 5636 1 127 . 1 1 13 13 DT C1' C 13 87.14 0.02 . 1 . . . . . . . . 5636 1 128 . 1 1 13 13 DT C2' C 13 40.39 0.02 . 1 . . . . . . . . 5636 1 129 . 1 1 13 13 DT C3' C 13 77.79 0.02 . 1 . . . . . . . . 5636 1 130 . 1 1 14 14 DT H6 H 1 7.553 0.002 . 1 . . . . . . . . 5636 1 131 . 1 1 14 14 DT H1' H 1 6.213 0.002 . 1 . . . . . . . . 5636 1 132 . 1 1 14 14 DT H2' H 1 2.264 0.002 . 1 . . . . . . . . 5636 1 133 . 1 1 14 14 DT H2'' H 1 2.454 0.002 . 1 . . . . . . . . 5636 1 134 . 1 1 14 14 DT H3' H 1 4.843 0.002 . 1 . . . . . . . . 5636 1 135 . 1 1 14 14 DT C6 C 13 139.56 0.02 . 1 . . . . . . . . 5636 1 136 . 1 1 14 14 DT C1' C 13 87.52 0.02 . 1 . . . . . . . . 5636 1 137 . 1 1 14 14 DT C2' C 13 40.39 0.02 . 1 . . . . . . . . 5636 1 138 . 1 1 14 14 DT C3' C 13 78.23 0.02 . 1 . . . . . . . . 5636 1 139 . 1 1 15 15 DC H5 H 1 6.029 0.002 . 1 . . . . . . . . 5636 1 140 . 1 1 15 15 DC H6 H 1 7.802 0.002 . 1 . . . . . . . . 5636 1 141 . 1 1 15 15 DC H1' H 1 6.256 0.002 . 1 . . . . . . . . 5636 1 142 . 1 1 15 15 DC H2' H 1 2.275 0.002 . 1 . . . . . . . . 5636 1 143 . 1 1 15 15 DC H2'' H 1 2.531 0.002 . 1 . . . . . . . . 5636 1 144 . 1 1 15 15 DC H3' H 1 4.865 0.002 . 1 . . . . . . . . 5636 1 145 . 1 1 15 15 DC C5 C 13 98.97 0.02 . 1 . . . . . . . . 5636 1 146 . 1 1 15 15 DC C6 C 13 143.81 0.02 . 1 . . . . . . . . 5636 1 147 . 1 1 15 15 DC C1' C 13 88.42 0.02 . 1 . . . . . . . . 5636 1 148 . 1 1 15 15 DC C2' C 13 41.08 0.02 . 1 . . . . . . . . 5636 1 149 . 1 1 15 15 DC C3' C 13 77.96 0.02 . 1 . . . . . . . . 5636 1 150 . 1 1 16 16 DT H6 H 1 7.618 0.002 . 1 . . . . . . . . 5636 1 151 . 1 1 16 16 DT H1' H 1 6.264 0.002 . 1 . . . . . . . . 5636 1 152 . 1 1 16 16 DT H2' H 1 2.380 0.002 . 1 . . . . . . . . 5636 1 153 . 1 1 16 16 DT H2'' H 1 2.538 0.002 . 1 . . . . . . . . 5636 1 154 . 1 1 16 16 DT H3' H 1 4.865 0.002 . 1 . . . . . . . . 5636 1 155 . 1 1 16 16 DT C6 C 13 139.63 0.02 . 1 . . . . . . . . 5636 1 156 . 1 1 16 16 DT C1' C 13 87.68 0.02 . 1 . . . . . . . . 5636 1 157 . 1 1 16 16 DT C2' C 13 40.57 0.02 . 1 . . . . . . . . 5636 1 158 . 1 1 16 16 DT C3' C 13 78.07 0.02 . 1 . . . . . . . . 5636 1 159 . 1 1 17 17 DT H6 H 1 7.643 0.002 . 1 . . . . . . . . 5636 1 160 . 1 1 17 17 DT H1' H 1 6.296 0.002 . 1 . . . . . . . . 5636 1 161 . 1 1 17 17 DT H2' H 1 2.356 0.002 . 1 . . . . . . . . 5636 1 162 . 1 1 17 17 DT H2'' H 1 2.356 0.002 . 1 . . . . . . . . 5636 1 163 . 1 1 17 17 DT H3' H 1 4.548 0.002 . 1 . . . . . . . . 5636 1 164 . 1 1 17 17 DT C6 C 13 139.85 0.02 . 1 . . . . . . . . 5636 1 165 . 1 1 17 17 DT C1' C 13 87.68 0.02 . 1 . . . . . . . . 5636 1 166 . 1 1 17 17 DT C2' C 13 41.49 0.02 . 1 . . . . . . . . 5636 1 167 . 1 1 17 17 DT C3' C 13 73.36 0.02 . 1 . . . . . . . . 5636 1 stop_ save_