################################### # 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 5649 _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 . 5649 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 7.589 0.002 . 1 . . . . . . . . 5649 1 2 . 1 1 1 1 DT H1' H 1 6.216 0.002 . 1 . . . . . . . . 5649 1 3 . 1 1 1 1 DT H2' H 1 2.297 0.002 . 1 . . . . . . . . 5649 1 4 . 1 1 1 1 DT H2'' H 1 2.475 0.002 . 1 . . . . . . . . 5649 1 5 . 1 1 1 1 DT H3' H 1 4.799 0.002 . 1 . . . . . . . . 5649 1 6 . 1 1 1 1 DT C6 C 13 139.86 0.02 . 1 . . . . . . . . 5649 1 7 . 1 1 1 1 DT C1' C 13 87.89 0.02 . 1 . . . . . . . . 5649 1 8 . 1 1 1 1 DT C2' C 13 40.46 0.02 . 1 . . . . . . . . 5649 1 9 . 1 1 1 1 DT C3' C 13 77.77 0.02 . 1 . . . . . . . . 5649 1 10 . 1 1 2 2 DT H6 H 1 7.595 0.002 . 1 . . . . . . . . 5649 1 11 . 1 1 2 2 DT H1' H 1 6.242 0.002 . 1 . . . . . . . . 5649 1 12 . 1 1 2 2 DT H2' H 1 2.288 0.002 . 1 . . . . . . . . 5649 1 13 . 1 1 2 2 DT H2'' H 1 2.475 0.002 . 1 . . . . . . . . 5649 1 14 . 1 1 2 2 DT H3' H 1 4.832 0.002 . 1 . . . . . . . . 5649 1 15 . 1 1 2 2 DT C6 C 13 139.69 0.02 . 1 . . . . . . . . 5649 1 16 . 1 1 2 2 DT C1' C 13 87.62 0.02 . 1 . . . . . . . . 5649 1 17 . 1 1 2 2 DT C2' C 13 40.46 0.02 . 1 . . . . . . . . 5649 1 18 . 1 1 2 2 DT C3' C 13 78.36 0.02 . 1 . . . . . . . . 5649 1 19 . 1 1 3 3 DT H6 H 1 7.608 0.002 . 1 . . . . . . . . 5649 1 20 . 1 1 3 3 DT H1' H 1 6.256 0.002 . 1 . . . . . . . . 5649 1 21 . 1 1 3 3 DT H2' H 1 2.372 0.002 . 1 . . . . . . . . 5649 1 22 . 1 1 3 3 DT H2'' H 1 2.526 0.002 . 1 . . . . . . . . 5649 1 23 . 1 1 3 3 DT H3' H 1 4.872 0.002 . 1 . . . . . . . . 5649 1 24 . 1 1 3 3 DT C6 C 13 139.65 0.02 . 1 . . . . . . . . 5649 1 25 . 1 1 3 3 DT C1' C 13 87.72 0.02 . 1 . . . . . . . . 5649 1 26 . 1 1 3 3 DT C2' C 13 40.48 0.02 . 1 . . . . . . . . 5649 1 27 . 1 1 3 3 DT C3' C 13 78.36 0.02 . 1 . . . . . . . . 5649 1 28 . 1 1 4 4 DC H5 H 1 6.024 0.002 . 1 . . . . . . . . 5649 1 29 . 1 1 4 4 DC H6 H 1 7.785 0.002 . 1 . . . . . . . . 5649 1 30 . 1 1 4 4 DC H1' H 1 6.242 0.002 . 1 . . . . . . . . 5649 1 31 . 1 1 4 4 DC H2' H 1 2.239 0.002 . 1 . . . . . . . . 5649 1 32 . 1 1 4 4 DC H2'' H 1 2.505 0.002 . 1 . . . . . . . . 5649 1 33 . 1 1 4 4 DC H3' H 1 4.832 0.002 . 1 . . . . . . . . 5649 1 34 . 1 1 4 4 DC C5 C 13 98.97 0.02 . 1 . . . . . . . . 5649 1 35 . 1 1 4 4 DC C6 C 13 143.89 0.02 . 1 . . . . . . . . 5649 1 36 . 1 1 4 4 DC C1' C 13 88.44 0.02 . 1 . . . . . . . . 5649 1 37 . 1 1 4 4 DC C2' C 13 41.07 0.02 . 1 . . . . . . . . 5649 1 38 . 1 1 4 4 DC C3' C 13 78.06 0.02 . 1 . . . . . . . . 5649 1 39 . 1 1 5 5 DT H6 H 1 7.368 0.002 . 1 . . . . . . . . 5649 1 40 . 1 1 5 5 DT H1' H 1 5.996 0.002 . 1 . . . . . . . . 5649 1 41 . 1 1 5 5 DT H2' H 1 1.849 0.002 . 1 . . . . . . . . 5649 1 42 . 1 1 5 5 DT H2'' H 1 2.207 0.002 . 1 . . . . . . . . 5649 1 43 . 1 1 5 5 DT H3' H 1 4.741 0.002 . 1 . . . . . . . . 5649 1 44 . 1 1 5 5 DT C6 C 13 139.24 0.02 . 1 . . . . . . . . 5649 1 45 . 1 1 5 5 DT C1' C 13 87.39 0.02 . 1 . . . . . . . . 5649 1 46 . 1 1 5 5 DT C2' C 13 39.79 0.02 . 1 . . . . . . . . 5649 1 47 . 1 1 5 5 DT C3' C 13 78.58 0.02 . 1 . . . . . . . . 5649 1 48 . 1 1 6 6 DA H2 H 1 8.018 0.002 . 1 . . . . . . . . 5649 1 49 . 1 1 6 6 DA H8 H 1 8.122 0.002 . 1 . . . . . . . . 5649 1 50 . 1 1 6 6 DA H1' H 1 6.004 0.002 . 1 . . . . . . . . 5649 1 51 . 1 1 6 6 DA H2' H 1 2.510 0.002 . 1 . . . . . . . . 5649 1 52 . 1 1 6 6 DA H2'' H 1 2.562 0.002 . 1 . . . . . . . . 5649 1 53 . 1 1 6 6 DA H3' H 1 4.912 0.002 . 1 . . . . . . . . 5649 1 54 . 1 1 6 6 DA C2 C 13 155.48 0.02 . 1 . . . . . . . . 5649 1 55 . 1 1 6 6 DA C8 C 13 141.94 0.02 . 1 . . . . . . . . 5649 1 56 . 1 1 6 6 DA C1' C 13 85.72 0.02 . 1 . . . . . . . . 5649 1 57 . 1 1 6 6 DA C2' C 13 39.73 0.02 . 1 . . . . . . . . 5649 1 58 . 1 1 6 6 DA C3' C 13 79.03 0.02 . 1 . . . . . . . . 5649 1 59 . 1 1 7 7 DA H2 H 1 7.907 0.002 . 1 . . . . . . . . 5649 1 60 . 1 1 7 7 DA H8 H 1 8.090 0.002 . 1 . . . . . . . . 5649 1 61 . 1 1 7 7 DA H1' H 1 6.053 0.002 . 1 . . . . . . . . 5649 1 62 . 1 1 7 7 DA H2' H 1 2.530 0.002 . 1 . . . . . . . . 5649 1 63 . 1 1 7 7 DA H2'' H 1 2.593 0.002 . 1 . . . . . . . . 5649 1 64 . 1 1 7 7 DA H3' H 1 4.954 0.002 . 1 . . . . . . . . 5649 1 65 . 1 1 7 7 DA C2 C 13 155.26 0.02 . 1 . . . . . . . . 5649 1 66 . 1 1 7 7 DA C8 C 13 141.61 0.02 . 1 . . . . . . . . 5649 1 67 . 1 1 7 7 DA C1' C 13 85.33 0.02 . 1 . . . . . . . . 5649 1 68 . 1 1 7 7 DA C2' C 13 39.96 0.02 . 1 . . . . . . . . 5649 1 69 . 1 1 7 7 DA C3' C 13 78.83 0.02 . 1 . . . . . . . . 5649 1 70 . 1 1 8 8 DG H8 H 1 7.854 0.002 . 1 . . . . . . . . 5649 1 71 . 1 1 8 8 DG H1' H 1 5.953 0.002 . 1 . . . . . . . . 5649 1 72 . 1 1 8 8 DG H2' H 1 2.569 0.002 . 1 . . . . . . . . 5649 1 73 . 1 1 8 8 DG H2'' H 1 2.643 0.002 . 1 . . . . . . . . 5649 1 74 . 1 1 8 8 DG H3' H 1 4.952 0.002 . 1 . . . . . . . . 5649 1 75 . 1 1 8 8 DG C8 C 13 139.29 0.02 . 1 . . . . . . . . 5649 1 76 . 1 1 8 8 DG C1' C 13 85.41 0.02 . 1 . . . . . . . . 5649 1 77 . 1 1 8 8 DG C2' C 13 40.22 0.02 . 1 . . . . . . . . 5649 1 78 . 1 1 8 8 DG C3' C 13 78.23 0.02 . 1 . . . . . . . . 5649 1 79 . 1 1 9 9 DT H6 H 1 7.310 0.002 . 1 . . . . . . . . 5649 1 80 . 1 1 9 9 DT H1' H 1 6.020 0.002 . 1 . . . . . . . . 5649 1 81 . 1 1 9 9 DT H2' H 1 1.935 0.002 . 1 . . . . . . . . 5649 1 82 . 1 1 9 9 DT H2'' H 1 2.214 0.002 . 1 . . . . . . . . 5649 1 83 . 1 1 9 9 DT H3' H 1 4.744 0.002 . 1 . . . . . . . . 5649 1 84 . 1 1 9 9 DT C6 C 13 139.09 0.02 . 1 . . . . . . . . 5649 1 85 . 1 1 9 9 DT C1' C 13 87.19 0.02 . 1 . . . . . . . . 5649 1 86 . 1 1 9 9 DT C2' C 13 39.78 0.02 . 1 . . . . . . . . 5649 1 87 . 1 1 9 9 DT C3' C 13 78.10 0.02 . 1 . . . . . . . . 5649 1 88 . 1 1 10 10 DG H8 H 1 7.758 0.002 . 1 . . . . . . . . 5649 1 89 . 1 1 10 10 DG H1' H 1 5.848 0.002 . 1 . . . . . . . . 5649 1 90 . 1 1 10 10 DG H2' H 1 2.472 0.002 . 1 . . . . . . . . 5649 1 91 . 1 1 10 10 DG H2'' H 1 2.472 0.002 . 1 . . . . . . . . 5649 1 92 . 1 1 10 10 DG H3' H 1 4.870 0.002 . 1 . . . . . . . . 5649 1 93 . 1 1 10 10 DG C8 C 13 139.44 0.02 . 1 . . . . . . . . 5649 1 94 . 1 1 10 10 DG C1' C 13 85.82 0.02 . 1 . . . . . . . . 5649 1 95 . 1 1 10 10 DG C2' C 13 39.45 0.02 . 1 . . . . . . . . 5649 1 96 . 1 1 10 10 DG C3' C 13 78.98 0.02 . 1 . . . . . . . . 5649 1 97 . 1 1 11 11 DG H8 H 1 7.776 0.002 . 1 . . . . . . . . 5649 1 98 . 1 1 11 11 DG H1' H 1 5.754 0.002 . 1 . . . . . . . . 5649 1 99 . 1 1 11 11 DG H2' H 1 2.489 0.002 . 1 . . . . . . . . 5649 1 100 . 1 1 11 11 DG H2'' H 1 2.489 0.002 . 1 . . . . . . . . 5649 1 101 . 1 1 11 11 DG H3' H 1 4.917 0.002 . 1 . . . . . . . . 5649 1 102 . 1 1 11 11 DG C8 C 13 139.21 0.02 . 1 . . . . . . . . 5649 1 103 . 1 1 11 11 DG C1' C 13 85.49 0.02 . 1 . . . . . . . . 5649 1 104 . 1 1 11 11 DG C2' C 13 39.79 0.02 . 1 . . . . . . . . 5649 1 105 . 1 1 11 11 DG C3' C 13 78.68 0.02 . 1 . . . . . . . . 5649 1 106 . 1 1 12 12 DA H2 H 1 8.052 0.002 . 1 . . . . . . . . 5649 1 107 . 1 1 12 12 DA H8 H 1 8.267 0.002 . 1 . . . . . . . . 5649 1 108 . 1 1 12 12 DA H1' H 1 6.337 0.002 . 1 . . . . . . . . 5649 1 109 . 1 1 12 12 DA H2' H 1 2.770 0.002 . 1 . . . . . . . . 5649 1 110 . 1 1 12 12 DA H2'' H 1 2.770 0.002 . 1 . . . . . . . . 5649 1 111 . 1 1 12 12 DA H3' H 1 5.022 0.002 . 1 . . . . . . . . 5649 1 112 . 1 1 12 12 DA C2 C 13 155.50 0.02 . 1 . . . . . . . . 5649 1 113 . 1 1 12 12 DA C8 C 13 141.97 0.02 . 1 . . . . . . . . 5649 1 114 . 1 1 12 12 DA C1' C 13 85.90 0.02 . 1 . . . . . . . . 5649 1 115 . 1 1 12 12 DA C2' C 13 40.63 0.02 . 1 . . . . . . . . 5649 1 116 . 1 1 12 12 DA C3' C 13 78.48 0.02 . 1 . . . . . . . . 5649 1 117 . 1 1 13 13 DT H6 H 1 7.389 0.002 . 1 . . . . . . . . 5649 1 118 . 1 1 13 13 DT H1' H 1 6.139 0.002 . 1 . . . . . . . . 5649 1 119 . 1 1 13 13 DT H2' H 1 2.203 0.002 . 1 . . . . . . . . 5649 1 120 . 1 1 13 13 DT H2'' H 1 2.417 0.002 . 1 . . . . . . . . 5649 1 121 . 1 1 13 13 DT H3' H 1 4.840 0.002 . 1 . . . . . . . . 5649 1 122 . 1 1 13 13 DT C6 C 13 139.10 0.02 . 1 . . . . . . . . 5649 1 123 . 1 1 13 13 DT C1' C 13 87.12 0.02 . 1 . . . . . . . . 5649 1 124 . 1 1 13 13 DT C2' C 13 40.39 0.02 . 1 . . . . . . . . 5649 1 125 . 1 1 13 13 DT C3' C 13 77.71 0.02 . 1 . . . . . . . . 5649 1 126 . 1 1 14 14 DC H5 H 1 6.029 0.002 . 1 . . . . . . . . 5649 1 127 . 1 1 14 14 DC H6 H 1 7.740 0.002 . 1 . . . . . . . . 5649 1 128 . 1 1 14 14 DC H1' H 1 6.242 0.002 . 1 . . . . . . . . 5649 1 129 . 1 1 14 14 DC H2' H 1 2.224 0.002 . 1 . . . . . . . . 5649 1 130 . 1 1 14 14 DC H2'' H 1 2.484 0.002 . 1 . . . . . . . . 5649 1 131 . 1 1 14 14 DC H3' H 1 4.832 0.002 . 1 . . . . . . . . 5649 1 132 . 1 1 14 14 DC C5 C 13 98.97 0.02 . 1 . . . . . . . . 5649 1 133 . 1 1 14 14 DC C6 C 13 143.81 0.02 . 1 . . . . . . . . 5649 1 134 . 1 1 14 14 DC C1' C 13 88.26 0.02 . 1 . . . . . . . . 5649 1 135 . 1 1 14 14 DC C2' C 13 41.05 0.02 . 1 . . . . . . . . 5649 1 136 . 1 1 14 14 DC C3' C 13 77.77 0.02 . 1 . . . . . . . . 5649 1 137 . 1 1 15 15 DC H5 H 1 6.036 0.002 . 1 . . . . . . . . 5649 1 138 . 1 1 15 15 DC H6 H 1 7.808 0.002 . 1 . . . . . . . . 5649 1 139 . 1 1 15 15 DC H1' H 1 6.266 0.002 . 1 . . . . . . . . 5649 1 140 . 1 1 15 15 DC H2' H 1 2.269 0.002 . 1 . . . . . . . . 5649 1 141 . 1 1 15 15 DC H2'' H 1 2.539 0.002 . 1 . . . . . . . . 5649 1 142 . 1 1 15 15 DC H3' H 1 4.872 0.002 . 1 . . . . . . . . 5649 1 143 . 1 1 15 15 DC C5 C 13 98.97 0.02 . 1 . . . . . . . . 5649 1 144 . 1 1 15 15 DC C6 C 13 143.77 0.02 . 1 . . . . . . . . 5649 1 145 . 1 1 15 15 DC C1' C 13 88.44 0.02 . 1 . . . . . . . . 5649 1 146 . 1 1 15 15 DC C2' C 13 41.15 0.02 . 1 . . . . . . . . 5649 1 147 . 1 1 15 15 DC C3' C 13 78.00 0.02 . 1 . . . . . . . . 5649 1 148 . 1 1 16 16 DT H6 H 1 7.626 0.002 . 1 . . . . . . . . 5649 1 149 . 1 1 16 16 DT H1' H 1 6.260 0.002 . 1 . . . . . . . . 5649 1 150 . 1 1 16 16 DT H2' H 1 2.338 0.002 . 1 . . . . . . . . 5649 1 151 . 1 1 16 16 DT H2'' H 1 2.521 0.002 . 1 . . . . . . . . 5649 1 152 . 1 1 16 16 DT H3' H 1 4.872 0.002 . 1 . . . . . . . . 5649 1 153 . 1 1 16 16 DT C6 C 13 139.65 0.02 . 1 . . . . . . . . 5649 1 154 . 1 1 16 16 DT C1' C 13 87.72 0.02 . 1 . . . . . . . . 5649 1 155 . 1 1 16 16 DT C2' C 13 40.46 0.02 . 1 . . . . . . . . 5649 1 156 . 1 1 16 16 DT C3' C 13 78.01 0.02 . 1 . . . . . . . . 5649 1 157 . 1 1 17 17 DT H6 H 1 7.633 0.002 . 1 . . . . . . . . 5649 1 158 . 1 1 17 17 DT H1' H 1 6.288 0.002 . 1 . . . . . . . . 5649 1 159 . 1 1 17 17 DT H2' H 1 2.351 0.002 . 1 . . . . . . . . 5649 1 160 . 1 1 17 17 DT H2'' H 1 2.351 0.002 . 1 . . . . . . . . 5649 1 161 . 1 1 17 17 DT H3' H 1 4.540 0.002 . 1 . . . . . . . . 5649 1 162 . 1 1 17 17 DT C6 C 13 139.86 0.02 . 1 . . . . . . . . 5649 1 163 . 1 1 17 17 DT C1' C 13 87.66 0.02 . 1 . . . . . . . . 5649 1 164 . 1 1 17 17 DT C2' C 13 41.49 0.02 . 1 . . . . . . . . 5649 1 165 . 1 1 17 17 DT C3' C 13 73.39 0.02 . 1 . . . . . . . . 5649 1 stop_ save_