################################### # 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 5642 _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 . 5642 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 7.523 0.002 . 1 . . . . . . . . 5642 1 2 . 1 1 1 1 DT H1' H 1 6.182 0.002 . 1 . . . . . . . . 5642 1 3 . 1 1 1 1 DT H2' H 1 2.299 0.002 . 1 . . . . . . . . 5642 1 4 . 1 1 1 1 DT H2'' H 1 2.299 0.002 . 1 . . . . . . . . 5642 1 5 . 1 1 1 1 DT H3' H 1 4.755 0.002 . 1 . . . . . . . . 5642 1 6 . 1 1 1 1 DT C6 C 13 139.85 0.02 . 1 . . . . . . . . 5642 1 7 . 1 1 1 1 DT C1' C 13 87.81 0.02 . 1 . . . . . . . . 5642 1 8 . 1 1 1 1 DT C2' C 13 40.39 0.02 . 1 . . . . . . . . 5642 1 9 . 1 1 1 1 DT C3' C 13 77.85 0.02 . 1 . . . . . . . . 5642 1 10 . 1 1 2 2 DC H5 H 1 5.959 0.002 . 1 . . . . . . . . 5642 1 11 . 1 1 2 2 DC H6 H 1 7.594 0.002 . 1 . . . . . . . . 5642 1 12 . 1 1 2 2 DC H1' H 1 6.123 0.002 . 1 . . . . . . . . 5642 1 13 . 1 1 2 2 DC H2' H 1 1.918 0.002 . 1 . . . . . . . . 5642 1 14 . 1 1 2 2 DC H2'' H 1 2.376 0.002 . 1 . . . . . . . . 5642 1 15 . 1 1 2 2 DC H3' H 1 4.768 0.002 . 1 . . . . . . . . 5642 1 16 . 1 1 2 2 DC C5 C 13 99.09 0.02 . 1 . . . . . . . . 5642 1 17 . 1 1 2 2 DC C6 C 13 143.62 0.02 . 1 . . . . . . . . 5642 1 18 . 1 1 2 2 DC C1' C 13 88.25 0.02 . 1 . . . . . . . . 5642 1 19 . 1 1 2 2 DC C2' C 13 40.59 0.02 . 1 . . . . . . . . 5642 1 20 . 1 1 2 2 DC C3' C 13 78.09 0.02 . 1 . . . . . . . . 5642 1 21 . 1 1 3 3 DA H2 H 1 8.164 0.002 . 1 . . . . . . . . 5642 1 22 . 1 1 3 3 DA H8 H 1 8.340 0.002 . 1 . . . . . . . . 5642 1 23 . 1 1 3 3 DA H1' H 1 6.375 0.002 . 1 . . . . . . . . 5642 1 24 . 1 1 3 3 DA H2' H 1 2.764 0.002 . 1 . . . . . . . . 5642 1 25 . 1 1 3 3 DA H2'' H 1 2.824 0.002 . 1 . . . . . . . . 5642 1 26 . 1 1 3 3 DA H3' H 1 4.994 0.002 . 1 . . . . . . . . 5642 1 27 . 1 1 3 3 DA C2 C 13 155.64 0.02 . 1 . . . . . . . . 5642 1 28 . 1 1 3 3 DA C8 C 13 142.08 0.02 . 1 . . . . . . . . 5642 1 29 . 1 1 3 3 DA C1' C 13 86.10 0.02 . 1 . . . . . . . . 5642 1 30 . 1 1 3 3 DA C2' C 13 40.62 0.02 . 1 . . . . . . . . 5642 1 31 . 1 1 3 3 DA C3' C 13 78.46 0.02 . 1 . . . . . . . . 5642 1 32 . 1 1 4 4 DC H5 H 1 5.841 0.002 . 1 . . . . . . . . 5642 1 33 . 1 1 4 4 DC H6 H 1 7.689 0.002 . 1 . . . . . . . . 5642 1 34 . 1 1 4 4 DC H1' H 1 6.213 0.002 . 1 . . . . . . . . 5642 1 35 . 1 1 4 4 DC H2' H 1 2.251 0.002 . 1 . . . . . . . . 5642 1 36 . 1 1 4 4 DC H2'' H 1 2.505 0.002 . 1 . . . . . . . . 5642 1 37 . 1 1 4 4 DC H3' H 1 4.864 0.002 . 1 . . . . . . . . 5642 1 38 . 1 1 4 4 DC C5 C 13 98.73 0.02 . 1 . . . . . . . . 5642 1 39 . 1 1 4 4 DC C6 C 13 143.42 0.02 . 1 . . . . . . . . 5642 1 40 . 1 1 4 4 DC C1' C 13 88.00 0.02 . 1 . . . . . . . . 5642 1 41 . 1 1 4 4 DC C2' C 13 40.99 0.02 . 1 . . . . . . . . 5642 1 42 . 1 1 4 4 DC C3' C 13 77.71 0.02 . 1 . . . . . . . . 5642 1 43 . 1 1 5 5 DT H6 H 1 7.594 0.002 . 1 . . . . . . . . 5642 1 44 . 1 1 5 5 DT H1' H 1 6.209 0.002 . 1 . . . . . . . . 5642 1 45 . 1 1 5 5 DT H2' H 1 2.277 0.002 . 1 . . . . . . . . 5642 1 46 . 1 1 5 5 DT H2'' H 1 2.501 0.002 . 1 . . . . . . . . 5642 1 47 . 1 1 5 5 DT H3' H 1 4.864 0.002 . 1 . . . . . . . . 5642 1 48 . 1 1 5 5 DT C6 C 13 139.48 0.02 . 1 . . . . . . . . 5642 1 49 . 1 1 5 5 DT C1' C 13 87.65 0.02 . 1 . . . . . . . . 5642 1 50 . 1 1 5 5 DT C2' C 13 40.39 0.02 . 1 . . . . . . . . 5642 1 51 . 1 1 5 5 DT C3' C 13 78.47 0.02 . 1 . . . . . . . . 5642 1 52 . 1 1 6 6 DT H6 H 1 7.556 0.002 . 1 . . . . . . . . 5642 1 53 . 1 1 6 6 DT H1' H 1 6.189 0.002 . 1 . . . . . . . . 5642 1 54 . 1 1 6 6 DT H2' H 1 2.249 0.002 . 1 . . . . . . . . 5642 1 55 . 1 1 6 6 DT H2'' H 1 2.434 0.002 . 1 . . . . . . . . 5642 1 56 . 1 1 6 6 DT H3' H 1 4.820 0.002 . 1 . . . . . . . . 5642 1 57 . 1 1 6 6 DT C6 C 13 139.64 0.02 . 1 . . . . . . . . 5642 1 58 . 1 1 6 6 DT C1' C 13 87.53 0.02 . 1 . . . . . . . . 5642 1 59 . 1 1 6 6 DT C2' C 13 40.37 0.02 . 1 . . . . . . . . 5642 1 60 . 1 1 6 6 DT C3' C 13 78.27 0.02 . 1 . . . . . . . . 5642 1 61 . 1 1 7 7 DC H5 H 1 5.984 0.002 . 1 . . . . . . . . 5642 1 62 . 1 1 7 7 DC H6 H 1 7.633 0.002 . 1 . . . . . . . . 5642 1 63 . 1 1 7 7 DC H1' H 1 6.145 0.002 . 1 . . . . . . . . 5642 1 64 . 1 1 7 7 DC H2' H 1 2.000 0.002 . 1 . . . . . . . . 5642 1 65 . 1 1 7 7 DC H2'' H 1 2.405 0.002 . 1 . . . . . . . . 5642 1 66 . 1 1 7 7 DC H3' H 1 4.782 0.002 . 1 . . . . . . . . 5642 1 67 . 1 1 7 7 DC C5 C 13 99.00 0.02 . 1 . . . . . . . . 5642 1 68 . 1 1 7 7 DC C6 C 13 143.62 0.02 . 1 . . . . . . . . 5642 1 69 . 1 1 7 7 DC C1' C 13 88.19 0.02 . 1 . . . . . . . . 5642 1 70 . 1 1 7 7 DC C2' C 13 40.64 0.02 . 1 . . . . . . . . 5642 1 71 . 1 1 7 7 DC C3' C 13 78.43 0.02 . 1 . . . . . . . . 5642 1 72 . 1 1 8 8 DG H8 H 1 7.934 0.002 . 1 . . . . . . . . 5642 1 73 . 1 1 8 8 DG H1' H 1 6.109 0.002 . 1 . . . . . . . . 5642 1 74 . 1 1 8 8 DG H2' H 1 2.673 0.002 . 1 . . . . . . . . 5642 1 75 . 1 1 8 8 DG H2'' H 1 2.763 0.002 . 1 . . . . . . . . 5642 1 76 . 1 1 8 8 DG H3' H 1 4.967 0.002 . 1 . . . . . . . . 5642 1 77 . 1 1 8 8 DG C8 C 13 139.69 0.02 . 1 . . . . . . . . 5642 1 78 . 1 1 8 8 DG C1' C 13 86.10 0.02 . 1 . . . . . . . . 5642 1 79 . 1 1 8 8 DG C2' C 13 39.99 0.02 . 1 . . . . . . . . 5642 1 80 . 1 1 8 8 DG C3' C 13 78.62 0.02 . 1 . . . . . . . . 5642 1 81 . 1 1 9 9 DT H6 H 1 7.305 0.002 . 1 . . . . . . . . 5642 1 82 . 1 1 9 9 DT H1' H 1 6.048 0.002 . 1 . . . . . . . . 5642 1 83 . 1 1 9 9 DT H2' H 1 1.901 0.002 . 1 . . . . . . . . 5642 1 84 . 1 1 9 9 DT H2'' H 1 2.271 0.002 . 1 . . . . . . . . 5642 1 85 . 1 1 9 9 DT H3' H 1 4.802 0.002 . 1 . . . . . . . . 5642 1 86 . 1 1 9 9 DT C6 C 13 139.00 0.02 . 1 . . . . . . . . 5642 1 87 . 1 1 9 9 DT C1' C 13 86.95 0.02 . 1 . . . . . . . . 5642 1 88 . 1 1 9 9 DT C2' C 13 39.75 0.02 . 1 . . . . . . . . 5642 1 89 . 1 1 9 9 DT C3' C 13 78.04 0.02 . 1 . . . . . . . . 5642 1 90 . 1 1 10 10 DA H2 H 1 8.106 0.002 . 1 . . . . . . . . 5642 1 91 . 1 1 10 10 DA H8 H 1 8.309 0.002 . 1 . . . . . . . . 5642 1 92 . 1 1 10 10 DA H1' H 1 6.320 0.002 . 1 . . . . . . . . 5642 1 93 . 1 1 10 10 DA H2' H 1 2.744 0.002 . 1 . . . . . . . . 5642 1 94 . 1 1 10 10 DA H2'' H 1 2.798 0.002 . 1 . . . . . . . . 5642 1 95 . 1 1 10 10 DA H3' H 1 4.996 0.002 . 1 . . . . . . . . 5642 1 96 . 1 1 10 10 DA C2 C 13 155.61 0.02 . 1 . . . . . . . . 5642 1 97 . 1 1 10 10 DA C8 C 13 142.15 0.02 . 1 . . . . . . . . 5642 1 98 . 1 1 10 10 DA C1' C 13 86.05 0.02 . 1 . . . . . . . . 5642 1 99 . 1 1 10 10 DA C2' C 13 40.50 0.02 . 1 . . . . . . . . 5642 1 100 . 1 1 10 10 DA C3' C 13 78.43 0.02 . 1 . . . . . . . . 5642 1 101 . 1 1 11 11 DT H6 H 1 7.274 0.002 . 1 . . . . . . . . 5642 1 102 . 1 1 11 11 DT H1' H 1 5.987 0.002 . 1 . . . . . . . . 5642 1 103 . 1 1 11 11 DT H2' H 1 1.864 0.002 . 1 . . . . . . . . 5642 1 104 . 1 1 11 11 DT H2'' H 1 2.238 0.002 . 1 . . . . . . . . 5642 1 105 . 1 1 11 11 DT H3' H 1 4.781 0.002 . 1 . . . . . . . . 5642 1 106 . 1 1 11 11 DT C6 C 13 138.94 0.02 . 1 . . . . . . . . 5642 1 107 . 1 1 11 11 DT C1' C 13 86.95 0.02 . 1 . . . . . . . . 5642 1 108 . 1 1 11 11 DT C2' C 13 39.75 0.02 . 1 . . . . . . . . 5642 1 109 . 1 1 11 11 DT C3' C 13 78.04 0.02 . 1 . . . . . . . . 5642 1 110 . 1 1 12 12 DA H2 H 1 8.106 0.002 . 1 . . . . . . . . 5642 1 111 . 1 1 12 12 DA H8 H 1 8.295 0.002 . 1 . . . . . . . . 5642 1 112 . 1 1 12 12 DA H1' H 1 6.310 0.002 . 1 . . . . . . . . 5642 1 113 . 1 1 12 12 DA H2' H 1 2.733 0.002 . 1 . . . . . . . . 5642 1 114 . 1 1 12 12 DA H2'' H 1 2.792 0.002 . 1 . . . . . . . . 5642 1 115 . 1 1 12 12 DA H3' H 1 4.979 0.002 . 1 . . . . . . . . 5642 1 116 . 1 1 12 12 DA C2 C 13 155.61 0.02 . 1 . . . . . . . . 5642 1 117 . 1 1 12 12 DA C8 C 13 142.15 0.02 . 1 . . . . . . . . 5642 1 118 . 1 1 12 12 DA C1' C 13 86.05 0.02 . 1 . . . . . . . . 5642 1 119 . 1 1 12 12 DA C2' C 13 40.43 0.02 . 1 . . . . . . . . 5642 1 120 . 1 1 12 12 DA C3' C 13 78.55 0.02 . 1 . . . . . . . . 5642 1 121 . 1 1 13 13 DT H6 H 1 7.305 0.002 . 1 . . . . . . . . 5642 1 122 . 1 1 13 13 DT H1' H 1 6.004 0.002 . 1 . . . . . . . . 5642 1 123 . 1 1 13 13 DT H2' H 1 1.949 0.002 . 1 . . . . . . . . 5642 1 124 . 1 1 13 13 DT H2'' H 1 2.267 0.002 . 1 . . . . . . . . 5642 1 125 . 1 1 13 13 DT H3' H 1 4.770 0.002 . 1 . . . . . . . . 5642 1 126 . 1 1 13 13 DT C6 C 13 139.00 0.02 . 1 . . . . . . . . 5642 1 127 . 1 1 13 13 DT C1' C 13 87.03 0.02 . 1 . . . . . . . . 5642 1 128 . 1 1 13 13 DT C2' C 13 39.71 0.02 . 1 . . . . . . . . 5642 1 129 . 1 1 13 13 DT C3' C 13 78.12 0.02 . 1 . . . . . . . . 5642 1 130 . 1 1 14 14 DG H8 H 1 7.792 0.002 . 1 . . . . . . . . 5642 1 131 . 1 1 14 14 DG H1' H 1 5.751 0.002 . 1 . . . . . . . . 5642 1 132 . 1 1 14 14 DG H2' H 1 2.489 0.002 . 1 . . . . . . . . 5642 1 133 . 1 1 14 14 DG H2'' H 1 2.489 0.002 . 1 . . . . . . . . 5642 1 134 . 1 1 14 14 DG H3' H 1 4.898 0.002 . 1 . . . . . . . . 5642 1 135 . 1 1 14 14 DG C8 C 13 139.46 0.02 . 1 . . . . . . . . 5642 1 136 . 1 1 14 14 DG C1' C 13 85.78 0.02 . 1 . . . . . . . . 5642 1 137 . 1 1 14 14 DG C2' C 13 39.56 0.02 . 1 . . . . . . . . 5642 1 138 . 1 1 14 14 DG C3' C 13 78.88 0.02 . 1 . . . . . . . . 5642 1 139 . 1 1 15 15 DA H2 H 1 8.061 0.002 . 1 . . . . . . . . 5642 1 140 . 1 1 15 15 DA H8 H 1 8.295 0.002 . 1 . . . . . . . . 5642 1 141 . 1 1 15 15 DA H1' H 1 6.357 0.002 . 1 . . . . . . . . 5642 1 142 . 1 1 15 15 DA H2' H 1 2.753 0.002 . 1 . . . . . . . . 5642 1 143 . 1 1 15 15 DA H2'' H 1 2.823 0.002 . 1 . . . . . . . . 5642 1 144 . 1 1 15 15 DA H3' H 1 5.038 0.002 . 1 . . . . . . . . 5642 1 145 . 1 1 15 15 DA C2 C 13 155.50 0.02 . 1 . . . . . . . . 5642 1 146 . 1 1 15 15 DA C8 C 13 141.93 0.02 . 1 . . . . . . . . 5642 1 147 . 1 1 15 15 DA C1' C 13 85.78 0.02 . 1 . . . . . . . . 5642 1 148 . 1 1 15 15 DA C2' C 13 40.54 0.02 . 1 . . . . . . . . 5642 1 149 . 1 1 15 15 DA C3' C 13 78.58 0.02 . 1 . . . . . . . . 5642 1 150 . 1 1 16 16 DT H6 H 1 7.451 0.002 . 1 . . . . . . . . 5642 1 151 . 1 1 16 16 DT H1' H 1 6.166 0.002 . 1 . . . . . . . . 5642 1 152 . 1 1 16 16 DT H2' H 1 2.325 0.002 . 1 . . . . . . . . 5642 1 153 . 1 1 16 16 DT H2'' H 1 2.475 0.002 . 1 . . . . . . . . 5642 1 154 . 1 1 16 16 DT H3' H 1 4.857 0.002 . 1 . . . . . . . . 5642 1 155 . 1 1 16 16 DT C6 C 13 139.25 0.02 . 1 . . . . . . . . 5642 1 156 . 1 1 16 16 DT C1' C 13 87.19 0.02 . 1 . . . . . . . . 5642 1 157 . 1 1 16 16 DT C2' C 13 40.46 0.02 . 1 . . . . . . . . 5642 1 158 . 1 1 16 16 DT C3' C 13 77.30 0.02 . 1 . . . . . . . . 5642 1 159 . 1 1 17 17 DT H6 H 1 7.603 0.002 . 1 . . . . . . . . 5642 1 160 . 1 1 17 17 DT H1' H 1 6.256 0.002 . 1 . . . . . . . . 5642 1 161 . 1 1 17 17 DT H2' H 1 2.321 0.002 . 1 . . . . . . . . 5642 1 162 . 1 1 17 17 DT H2'' H 1 2.321 0.002 . 1 . . . . . . . . 5642 1 163 . 1 1 17 17 DT H3' H 1 4.534 0.002 . 1 . . . . . . . . 5642 1 164 . 1 1 17 17 DT C6 C 13 139.75 0.02 . 1 . . . . . . . . 5642 1 165 . 1 1 17 17 DT C1' C 13 87.66 0.02 . 1 . . . . . . . . 5642 1 166 . 1 1 17 17 DT C2' C 13 41.52 0.02 . 1 . . . . . . . . 5642 1 167 . 1 1 17 17 DT C3' C 13 73.35 0.02 . 1 . . . . . . . . 5642 1 stop_ save_