################################### # 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 5646 _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 . 5646 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 7.563 0.002 . 1 . . . . . . . . 5646 1 2 . 1 1 1 1 DT H1' H 1 6.210 0.002 . 1 . . . . . . . . 5646 1 3 . 1 1 1 1 DT H2' H 1 2.314 0.002 . 1 . . . . . . . . 5646 1 4 . 1 1 1 1 DT H2'' H 1 2.314 0.002 . 1 . . . . . . . . 5646 1 5 . 1 1 1 1 DT H3' H 1 4.762 0.002 . 1 . . . . . . . . 5646 1 6 . 1 1 1 1 DT C6 C 13 139.84 0.02 . 1 . . . . . . . . 5646 1 7 . 1 1 1 1 DT C1' C 13 87.89 0.02 . 1 . . . . . . . . 5646 1 8 . 1 1 1 1 DT C2' C 13 40.40 0.02 . 1 . . . . . . . . 5646 1 9 . 1 1 1 1 DT C3' C 13 77.83 0.02 . 1 . . . . . . . . 5646 1 10 . 1 1 2 2 DC H5 H 1 6.001 0.002 . 1 . . . . . . . . 5646 1 11 . 1 1 2 2 DC H6 H 1 7.772 0.002 . 1 . . . . . . . . 5646 1 12 . 1 1 2 2 DC H1' H 1 6.244 0.002 . 1 . . . . . . . . 5646 1 13 . 1 1 2 2 DC H2' H 1 2.283 0.002 . 1 . . . . . . . . 5646 1 14 . 1 1 2 2 DC H2'' H 1 2.536 0.002 . 1 . . . . . . . . 5646 1 15 . 1 1 2 2 DC H3' H 1 4.866 0.002 . 1 . . . . . . . . 5646 1 16 . 1 1 2 2 DC C5 C 13 98.98 0.02 . 1 . . . . . . . . 5646 1 17 . 1 1 2 2 DC C6 C 13 143.86 0.02 . 1 . . . . . . . . 5646 1 18 . 1 1 2 2 DC C1' C 13 88.43 0.02 . 1 . . . . . . . . 5646 1 19 . 1 1 2 2 DC C2' C 13 40.91 0.02 . 1 . . . . . . . . 5646 1 20 . 1 1 2 2 DC C3' C 13 78.03 0.02 . 1 . . . . . . . . 5646 1 21 . 1 1 3 3 DT H6 H 1 7.637 0.002 . 1 . . . . . . . . 5646 1 22 . 1 1 3 3 DT H1' H 1 6.240 0.002 . 1 . . . . . . . . 5646 1 23 . 1 1 3 3 DT H2' H 1 2.266 0.002 . 1 . . . . . . . . 5646 1 24 . 1 1 3 3 DT H2'' H 1 2.476 0.002 . 1 . . . . . . . . 5646 1 25 . 1 1 3 3 DT H3' H 1 4.866 0.002 . 1 . . . . . . . . 5646 1 26 . 1 1 3 3 DT C6 C 13 139.58 0.02 . 1 . . . . . . . . 5646 1 27 . 1 1 3 3 DT C1' C 13 87.66 0.02 . 1 . . . . . . . . 5646 1 28 . 1 1 3 3 DT C2' C 13 40.45 0.02 . 1 . . . . . . . . 5646 1 29 . 1 1 3 3 DT C3' C 13 78.31 0.02 . 1 . . . . . . . . 5646 1 30 . 1 1 4 4 DC H5 H 1 6.033 0.002 . 1 . . . . . . . . 5646 1 31 . 1 1 4 4 DC H6 H 1 7.805 0.002 . 1 . . . . . . . . 5646 1 32 . 1 1 4 4 DC H1' H 1 6.259 0.002 . 1 . . . . . . . . 5646 1 33 . 1 1 4 4 DC H2' H 1 2.267 0.002 . 1 . . . . . . . . 5646 1 34 . 1 1 4 4 DC H2'' H 1 2.527 0.002 . 1 . . . . . . . . 5646 1 35 . 1 1 4 4 DC H3' H 1 4.853 0.002 . 1 . . . . . . . . 5646 1 36 . 1 1 4 4 DC C5 C 13 99.03 0.02 . 1 . . . . . . . . 5646 1 37 . 1 1 4 4 DC C6 C 13 143.74 0.02 . 1 . . . . . . . . 5646 1 38 . 1 1 4 4 DC C1' C 13 88.35 0.02 . 1 . . . . . . . . 5646 1 39 . 1 1 4 4 DC C2' C 13 41.13 0.02 . 1 . . . . . . . . 5646 1 40 . 1 1 4 4 DC C3' C 13 77.76 0.02 . 1 . . . . . . . . 5646 1 41 . 1 1 5 5 DT H6 H 1 7.607 0.002 . 1 . . . . . . . . 5646 1 42 . 1 1 5 5 DT H1' H 1 6.258 0.002 . 1 . . . . . . . . 5646 1 43 . 1 1 5 5 DT H2' H 1 2.309 0.002 . 1 . . . . . . . . 5646 1 44 . 1 1 5 5 DT H2'' H 1 2.494 0.002 . 1 . . . . . . . . 5646 1 45 . 1 1 5 5 DT H3' H 1 4.853 0.002 . 1 . . . . . . . . 5646 1 46 . 1 1 5 5 DT C6 C 13 139.64 0.02 . 1 . . . . . . . . 5646 1 47 . 1 1 5 5 DT C1' C 13 87.66 0.02 . 1 . . . . . . . . 5646 1 48 . 1 1 5 5 DT C2' C 13 40.43 0.02 . 1 . . . . . . . . 5646 1 49 . 1 1 5 5 DT C3' C 13 78.41 0.02 . 1 . . . . . . . . 5646 1 50 . 1 1 6 6 DT H6 H 1 7.442 0.002 . 1 . . . . . . . . 5646 1 51 . 1 1 6 6 DT H1' H 1 6.009 0.002 . 1 . . . . . . . . 5646 1 52 . 1 1 6 6 DT H2' H 1 1.969 0.002 . 1 . . . . . . . . 5646 1 53 . 1 1 6 6 DT H2'' H 1 2.273 0.002 . 1 . . . . . . . . 5646 1 54 . 1 1 6 6 DT H3' H 1 4.764 0.002 . 1 . . . . . . . . 5646 1 55 . 1 1 6 6 DT C6 C 13 139.43 0.02 . 1 . . . . . . . . 5646 1 56 . 1 1 6 6 DT C1' C 13 87.37 0.02 . 1 . . . . . . . . 5646 1 57 . 1 1 6 6 DT C2' C 13 39.87 0.02 . 1 . . . . . . . . 5646 1 58 . 1 1 6 6 DT C3' C 13 78.72 0.02 . 1 . . . . . . . . 5646 1 59 . 1 1 7 7 DG H8 H 1 7.766 0.002 . 1 . . . . . . . . 5646 1 60 . 1 1 7 7 DG H1' H 1 5.891 0.002 . 1 . . . . . . . . 5646 1 61 . 1 1 7 7 DG H2' H 1 2.521 0.002 . 1 . . . . . . . . 5646 1 62 . 1 1 7 7 DG H2'' H 1 2.521 0.002 . 1 . . . . . . . . 5646 1 63 . 1 1 7 7 DG H3' H 1 4.894 0.002 . 1 . . . . . . . . 5646 1 64 . 1 1 7 7 DG C8 C 13 139.17 0.02 . 1 . . . . . . . . 5646 1 65 . 1 1 7 7 DG C1' C 13 85.66 0.02 . 1 . . . . . . . . 5646 1 66 . 1 1 7 7 DG C2' C 13 39.19 0.02 . 1 . . . . . . . . 5646 1 67 . 1 1 7 7 DG C3' C 13 78.96 0.02 . 1 . . . . . . . . 5646 1 68 . 1 1 8 8 DG H8 H 1 7.923 0.002 . 1 . . . . . . . . 5646 1 69 . 1 1 8 8 DG H1' H 1 6.050 0.002 . 1 . . . . . . . . 5646 1 70 . 1 1 8 8 DG H2' H 1 2.637 0.002 . 1 . . . . . . . . 5646 1 71 . 1 1 8 8 DG H2'' H 1 2.728 0.002 . 1 . . . . . . . . 5646 1 72 . 1 1 8 8 DG H3' H 1 4.993 0.002 . 1 . . . . . . . . 5646 1 73 . 1 1 8 8 DG C8 C 13 139.31 0.02 . 1 . . . . . . . . 5646 1 74 . 1 1 8 8 DG C1' C 13 85.55 0.02 . 1 . . . . . . . . 5646 1 75 . 1 1 8 8 DG C2' C 13 40.15 0.02 . 1 . . . . . . . . 5646 1 76 . 1 1 8 8 DG C3' C 13 78.42 0.02 . 1 . . . . . . . . 5646 1 77 . 1 1 9 9 DT H6 H 1 7.282 0.002 . 1 . . . . . . . . 5646 1 78 . 1 1 9 9 DT H1' H 1 5.993 0.002 . 1 . . . . . . . . 5646 1 79 . 1 1 9 9 DT H2' H 1 1.844 0.002 . 1 . . . . . . . . 5646 1 80 . 1 1 9 9 DT H2'' H 1 2.256 0.002 . 1 . . . . . . . . 5646 1 81 . 1 1 9 9 DT H3' H 1 4.769 0.002 . 1 . . . . . . . . 5646 1 82 . 1 1 9 9 DT C6 C 13 138.94 0.02 . 1 . . . . . . . . 5646 1 83 . 1 1 9 9 DT C1' C 13 86.98 0.02 . 1 . . . . . . . . 5646 1 84 . 1 1 9 9 DT C2' C 13 39.82 0.02 . 1 . . . . . . . . 5646 1 85 . 1 1 9 9 DT C3' C 13 78.23 0.02 . 1 . . . . . . . . 5646 1 86 . 1 1 10 10 DA H2 H 1 8.103 0.002 . 1 . . . . . . . . 5646 1 87 . 1 1 10 10 DA H8 H 1 8.272 0.002 . 1 . . . . . . . . 5646 1 88 . 1 1 10 10 DA H1' H 1 6.306 0.002 . 1 . . . . . . . . 5646 1 89 . 1 1 10 10 DA H2' H 1 2.719 0.002 . 1 . . . . . . . . 5646 1 90 . 1 1 10 10 DA H2'' H 1 2.779 0.002 . 1 . . . . . . . . 5646 1 91 . 1 1 10 10 DA H3' H 1 4.963 0.002 . 1 . . . . . . . . 5646 1 92 . 1 1 10 10 DA C2 C 13 155.62 0.02 . 1 . . . . . . . . 5646 1 93 . 1 1 10 10 DA C8 C 13 142.07 0.02 . 1 . . . . . . . . 5646 1 94 . 1 1 10 10 DA C1' C 13 86.01 0.02 . 1 . . . . . . . . 5646 1 95 . 1 1 10 10 DA C2' C 13 40.49 0.02 . 1 . . . . . . . . 5646 1 96 . 1 1 10 10 DA C3' C 13 78.52 0.02 . 1 . . . . . . . . 5646 1 97 . 1 1 11 11 DC H5 H 1 5.816 0.002 . 1 . . . . . . . . 5646 1 98 . 1 1 11 11 DC H6 H 1 7.480 0.002 . 1 . . . . . . . . 5646 1 99 . 1 1 11 11 DC H1' H 1 6.023 0.002 . 1 . . . . . . . . 5646 1 100 . 1 1 11 11 DC H2' H 1 1.840 0.002 . 1 . . . . . . . . 5646 1 101 . 1 1 11 11 DC H2'' H 1 2.290 0.002 . 1 . . . . . . . . 5646 1 102 . 1 1 11 11 DC H3' H 1 4.764 0.002 . 1 . . . . . . . . 5646 1 103 . 1 1 11 11 DC C5 C 13 98.87 0.02 . 1 . . . . . . . . 5646 1 104 . 1 1 11 11 DC C6 C 13 143.14 0.02 . 1 . . . . . . . . 5646 1 105 . 1 1 11 11 DC C1' C 13 87.67 0.02 . 1 . . . . . . . . 5646 1 106 . 1 1 11 11 DC C2' C 13 40.44 0.02 . 1 . . . . . . . . 5646 1 107 . 1 1 11 11 DC C3' C 13 77.83 0.02 . 1 . . . . . . . . 5646 1 108 . 1 1 12 12 DA H2 H 1 8.121 0.002 . 1 . . . . . . . . 5646 1 109 . 1 1 12 12 DA H8 H 1 8.311 0.002 . 1 . . . . . . . . 5646 1 110 . 1 1 12 12 DA H1' H 1 6.330 0.002 . 1 . . . . . . . . 5646 1 111 . 1 1 12 12 DA H2' H 1 2.770 0.002 . 1 . . . . . . . . 5646 1 112 . 1 1 12 12 DA H2'' H 1 2.770 0.002 . 1 . . . . . . . . 5646 1 113 . 1 1 12 12 DA H3' H 1 4.982 0.002 . 1 . . . . . . . . 5646 1 114 . 1 1 12 12 DA C2 C 13 155.61 0.02 . 1 . . . . . . . . 5646 1 115 . 1 1 12 12 DA C8 C 13 142.08 0.02 . 1 . . . . . . . . 5646 1 116 . 1 1 12 12 DA C1' C 13 86.09 0.02 . 1 . . . . . . . . 5646 1 117 . 1 1 12 12 DA C2' C 13 40.49 0.02 . 1 . . . . . . . . 5646 1 118 . 1 1 12 12 DA C3' C 13 78.54 0.02 . 1 . . . . . . . . 5646 1 119 . 1 1 13 13 DT H6 H 1 7.342 0.002 . 1 . . . . . . . . 5646 1 120 . 1 1 13 13 DT H1' H 1 6.035 0.002 . 1 . . . . . . . . 5646 1 121 . 1 1 13 13 DT H2' H 1 2.008 0.002 . 1 . . . . . . . . 5646 1 122 . 1 1 13 13 DT H2'' H 1 2.320 0.002 . 1 . . . . . . . . 5646 1 123 . 1 1 13 13 DT H3' H 1 4.796 0.002 . 1 . . . . . . . . 5646 1 124 . 1 1 13 13 DT C6 C 13 139.04 0.02 . 1 . . . . . . . . 5646 1 125 . 1 1 13 13 DT C1' C 13 87.06 0.02 . 1 . . . . . . . . 5646 1 126 . 1 1 13 13 DT C2' C 13 39.89 0.02 . 1 . . . . . . . . 5646 1 127 . 1 1 13 13 DT C3' C 13 78.04 0.02 . 1 . . . . . . . . 5646 1 128 . 1 1 14 14 DG H8 H 1 7.935 0.002 . 1 . . . . . . . . 5646 1 129 . 1 1 14 14 DG H1' H 1 6.116 0.002 . 1 . . . . . . . . 5646 1 130 . 1 1 14 14 DG H2' H 1 2.670 0.002 . 1 . . . . . . . . 5646 1 131 . 1 1 14 14 DG H2'' H 1 2.771 0.002 . 1 . . . . . . . . 5646 1 132 . 1 1 14 14 DG H3' H 1 4.980 0.002 . 1 . . . . . . . . 5646 1 133 . 1 1 14 14 DG C8 C 13 139.63 0.02 . 1 . . . . . . . . 5646 1 134 . 1 1 14 14 DG C1' C 13 86.06 0.02 . 1 . . . . . . . . 5646 1 135 . 1 1 14 14 DG C2' C 13 40.13 0.02 . 1 . . . . . . . . 5646 1 136 . 1 1 14 14 DG C3' C 13 78.64 0.02 . 1 . . . . . . . . 5646 1 137 . 1 1 15 15 DT H6 H 1 7.521 0.002 . 1 . . . . . . . . 5646 1 138 . 1 1 15 15 DT H1' H 1 6.222 0.002 . 1 . . . . . . . . 5646 1 139 . 1 1 15 15 DT H2' H 1 2.305 0.002 . 1 . . . . . . . . 5646 1 140 . 1 1 15 15 DT H2'' H 1 2.492 0.002 . 1 . . . . . . . . 5646 1 141 . 1 1 15 15 DT H3' H 1 4.890 0.002 . 1 . . . . . . . . 5646 1 142 . 1 1 15 15 DT C6 C 13 139.33 0.02 . 1 . . . . . . . . 5646 1 143 . 1 1 15 15 DT C1' C 13 87.32 0.02 . 1 . . . . . . . . 5646 1 144 . 1 1 15 15 DT C2' C 13 40.44 0.02 . 1 . . . . . . . . 5646 1 145 . 1 1 15 15 DT C3' C 13 78.03 0.02 . 1 . . . . . . . . 5646 1 146 . 1 1 16 16 DT H6 H 1 7.592 0.002 . 1 . . . . . . . . 5646 1 147 . 1 1 16 16 DT H1' H 1 6.239 0.002 . 1 . . . . . . . . 5646 1 148 . 1 1 16 16 DT H2' H 1 2.362 0.002 . 1 . . . . . . . . 5646 1 149 . 1 1 16 16 DT H2'' H 1 2.515 0.002 . 1 . . . . . . . . 5646 1 150 . 1 1 16 16 DT H3' H 1 4.866 0.002 . 1 . . . . . . . . 5646 1 151 . 1 1 16 16 DT C6 C 13 139.65 0.02 . 1 . . . . . . . . 5646 1 152 . 1 1 16 16 DT C1' C 13 87.66 0.02 . 1 . . . . . . . . 5646 1 153 . 1 1 16 16 DT C2' C 13 40.53 0.02 . 1 . . . . . . . . 5646 1 154 . 1 1 16 16 DT C3' C 13 78.03 0.02 . 1 . . . . . . . . 5646 1 155 . 1 1 17 17 DT H6 H 1 7.637 0.002 . 1 . . . . . . . . 5646 1 156 . 1 1 17 17 DT H1' H 1 6.289 0.002 . 1 . . . . . . . . 5646 1 157 . 1 1 17 17 DT H2' H 1 2.351 0.002 . 1 . . . . . . . . 5646 1 158 . 1 1 17 17 DT H2'' H 1 2.351 0.002 . 1 . . . . . . . . 5646 1 159 . 1 1 17 17 DT H3' H 1 4.545 0.002 . 1 . . . . . . . . 5646 1 160 . 1 1 17 17 DT C6 C 13 139.84 0.02 . 1 . . . . . . . . 5646 1 161 . 1 1 17 17 DT C1' C 13 87.67 0.02 . 1 . . . . . . . . 5646 1 162 . 1 1 17 17 DT C2' C 13 41.48 0.02 . 1 . . . . . . . . 5646 1 163 . 1 1 17 17 DT C3' C 13 73.36 0.02 . 1 . . . . . . . . 5646 1 stop_ save_