################################### # 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 18638 _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' . . . 18638 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 DC H1' H 1 5.739 . . 1 . . . B 1 DC H1' . 18638 1 2 . 1 1 1 1 DC H2' H 1 1.978 . . 1 . . . B 1 DC H2' . 18638 1 3 . 1 1 1 1 DC H2'' H 1 2.386 . . 1 . . . B 1 DC H2'' . 18638 1 4 . 1 1 1 1 DC H3' H 1 4.657 . . 1 . . . B 1 DC H3' . 18638 1 5 . 1 1 1 1 DC H4' H 1 4.027 . . 1 . . . B 1 DC H4' . 18638 1 6 . 1 1 1 1 DC H5 H 1 5.846 . . 1 . . . B 1 DC H5 . 18638 1 7 . 1 1 1 1 DC H6 H 1 7.586 . . 1 . . . B 1 DC H6 . 18638 1 8 . 1 1 2 2 DG H1' H 1 5.945 . . 1 . . . B 2 DG H1' . 18638 1 9 . 1 1 2 2 DG H2' H 1 2.639 . . 1 . . . B 2 DG H2' . 18638 1 10 . 1 1 2 2 DG H2'' H 1 2.756 . . 1 . . . B 2 DG H2'' . 18638 1 11 . 1 1 2 2 DG H3' H 1 4.935 . . 1 . . . B 2 DG H3' . 18638 1 12 . 1 1 2 2 DG H4' H 1 4.325 . . 1 . . . B 2 DG H4' . 18638 1 13 . 1 1 2 2 DG H5' H 1 3.978 . . 1 . . . B 2 DG H5' . 18638 1 14 . 1 1 2 2 DG H8 H 1 7.934 . . 1 . . . B 2 DG H8 . 18638 1 15 . 1 1 3 3 DT H1' H 1 5.705 . . 1 . . . B 3 DT H1' . 18638 1 16 . 1 1 3 3 DT H2' H 1 2.108 . . 1 . . . B 3 DT H2' . 18638 1 17 . 1 1 3 3 DT H2'' H 1 2.469 . . 1 . . . B 3 DT H2'' . 18638 1 18 . 1 1 3 3 DT H3' H 1 4.852 . . 1 . . . B 3 DT H3' . 18638 1 19 . 1 1 3 3 DT H4' H 1 4.851 . . 1 . . . B 3 DT H4' . 18638 1 20 . 1 1 3 3 DT H6 H 1 7.225 . . 1 . . . B 3 DT H6 . 18638 1 21 . 1 1 3 3 DT H71 H 1 1.481 . . 1 . . . B 3 DT H71 . 18638 1 22 . 1 1 3 3 DT H72 H 1 1.481 . . 1 . . . B 3 DT H72 . 18638 1 23 . 1 1 3 3 DT H73 H 1 1.481 . . 1 . . . B 3 DT H73 . 18638 1 24 . 1 1 4 4 DA H1' H 1 6.217 . . 1 . . . B 4 DA H1' . 18638 1 25 . 1 1 4 4 DA H2 H 1 7.445 . . 1 . . . B 4 DA H2 . 18638 1 26 . 1 1 4 4 DA H2' H 1 2.654 . . 1 . . . B 4 DA H2' . 18638 1 27 . 1 1 4 4 DA H2'' H 1 2.861 . . 1 . . . B 4 DA H2'' . 18638 1 28 . 1 1 4 4 DA H3' H 1 4.975 . . 1 . . . B 4 DA H3' . 18638 1 29 . 1 1 4 4 DA H4' H 1 4.398 . . 1 . . . B 4 DA H4' . 18638 1 30 . 1 1 4 4 DA H8 H 1 8.223 . . 1 . . . B 4 DA H8 . 18638 1 31 . 1 1 5 5 DC H1' H 1 5.898 . . 1 . . . B 5 DC H1' . 18638 1 32 . 1 1 5 5 DC H2' H 1 2.095 . . 1 . . . B 5 DC H2' . 18638 1 33 . 1 1 5 5 DC H2'' H 1 2.367 . . 1 . . . B 5 DC H2'' . 18638 1 34 . 1 1 5 5 DC H3' H 1 4.799 . . 1 . . . B 5 DC H3' . 18638 1 35 . 1 1 5 5 DC H4' H 1 4.216 . . 1 . . . B 5 DC H4' . 18638 1 36 . 1 1 5 5 DC H5 H 1 5.289 . . 1 . . . B 5 DC H5 . 18638 1 37 . 1 1 5 5 DC H6 H 1 7.352 . . 1 . . . B 5 DC H6 . 18638 1 38 . 1 1 6 6 LWM H1' H 1 3.911 . . 1 . . . B 6 LWM H1' . 18638 1 39 . 1 1 6 6 LWM H2' H 1 1.702 . . 1 . . . B 6 LWM H2' . 18638 1 40 . 1 1 6 6 LWM H2'' H 1 1.889 . . 1 . . . B 6 LWM H2'' . 18638 1 41 . 1 1 6 6 LWM H3 H 1 4.401 . . 1 . . . B 6 LWM H3 . 18638 1 42 . 1 1 6 6 LWM H4' H 1 2.163 . . 1 . . . B 6 LWM H4' . 18638 1 43 . 1 1 6 6 LWM H6' H 1 0.965 . . 1 . . . B 6 LWM H6' . 18638 1 44 . 1 1 6 6 LWM H6'' H 1 1.980 . . 1 . . . B 6 LWM H6'' . 18638 1 45 . 1 1 6 6 LWM HN9 H 1 7.917 . . 1 . . . B 6 LWM HN9 . 18638 1 46 . 1 1 7 7 DC H1' H 1 5.910 . . 1 . . . B 7 DC H1' . 18638 1 47 . 1 1 7 7 DC H2' H 1 2.138 . . 1 . . . B 7 DC H2' . 18638 1 48 . 1 1 7 7 DC H2'' H 1 2.530 . . 1 . . . B 7 DC H2'' . 18638 1 49 . 1 1 7 7 DC H3' H 1 4.874 . . 1 . . . B 7 DC H3' . 18638 1 50 . 1 1 7 7 DC H4' H 1 4.233 . . 1 . . . B 7 DC H4' . 18638 1 51 . 1 1 7 7 DC H5 H 1 5.646 . . 1 . . . B 7 DC H5 . 18638 1 52 . 1 1 7 7 DC H6 H 1 7.497 . . 1 . . . B 7 DC H6 . 18638 1 53 . 1 1 8 8 DA H1' H 1 6.196 . . 1 . . . B 8 DA H1' . 18638 1 54 . 1 1 8 8 DA H2' H 1 2.648 . . 1 . . . B 8 DA H2' . 18638 1 55 . 1 1 8 8 DA H2'' H 1 2.894 . . 1 . . . B 8 DA H2'' . 18638 1 56 . 1 1 8 8 DA H3' H 1 4.968 . . 1 . . . B 8 DA H3' . 18638 1 57 . 1 1 8 8 DA H4' H 1 4.351 . . 1 . . . B 8 DA H4' . 18638 1 58 . 1 1 8 8 DA H8 H 1 8.230 . . 1 . . . B 8 DA H8 . 18638 1 59 . 1 1 9 9 DT H1' H 1 5.723 . . 1 . . . B 9 DT H1' . 18638 1 60 . 1 1 9 9 DT H2' H 1 1.940 . . 1 . . . B 9 DT H2' . 18638 1 61 . 1 1 9 9 DT H2'' H 1 2.324 . . 1 . . . B 9 DT H2'' . 18638 1 62 . 1 1 9 9 DT H3' H 1 4.824 . . 1 . . . B 9 DT H3' . 18638 1 63 . 1 1 9 9 DT H6 H 1 7.076 . . 1 . . . B 9 DT H6 . 18638 1 64 . 1 1 9 9 DT H71 H 1 1.367 . . 1 . . . B 9 DT H71 . 18638 1 65 . 1 1 9 9 DT H72 H 1 1.367 . . 1 . . . B 9 DT H72 . 18638 1 66 . 1 1 9 9 DT H73 H 1 1.367 . . 1 . . . B 9 DT H73 . 18638 1 67 . 1 1 10 10 DG H1' H 1 5.882 . . 1 . . . B 10 DG H1' . 18638 1 68 . 1 1 10 10 DG H2' H 1 2.547 . . 1 . . . B 10 DG H2' . 18638 1 69 . 1 1 10 10 DG H2'' H 1 2.648 . . 1 . . . B 10 DG H2'' . 18638 1 70 . 1 1 10 10 DG H3' H 1 4.924 . . 1 . . . B 10 DG H3' . 18638 1 71 . 1 1 10 10 DG H4' H 1 4.315 . . 1 . . . B 10 DG H4' . 18638 1 72 . 1 1 10 10 DG H8 H 1 7.807 . . 1 . . . B 10 DG H8 . 18638 1 73 . 1 1 11 11 DC H1' H 1 6.128 . . 1 . . . B 11 DC H1' . 18638 1 74 . 1 1 11 11 DC H2' H 1 2.128 . . 1 . . . B 11 DC H2' . 18638 1 75 . 1 1 11 11 DC H2'' H 1 2.158 . . 1 . . . B 11 DC H2'' . 18638 1 76 . 1 1 11 11 DC H3' H 1 4.443 . . 1 . . . B 11 DC H3' . 18638 1 77 . 1 1 11 11 DC H4' H 1 4.008 . . 1 . . . B 11 DC H4' . 18638 1 78 . 1 1 11 11 DC H5 H 1 5.331 . . 1 . . . B 11 DC H5 . 18638 1 79 . 1 1 11 11 DC H6 H 1 7.380 . . 1 . . . B 11 DC H6 . 18638 1 80 . 2 2 1 1 DG H1' H 1 5.924 . . 1 . . . D 1 DG H1' . 18638 1 81 . 2 2 1 1 DG H2' H 1 2.562 . . 1 . . . D 1 DG H2' . 18638 1 82 . 2 2 1 1 DG H3' H 1 4.797 . . 1 . . . D 1 DG H3' . 18638 1 83 . 2 2 1 1 DG H4' H 1 4.197 . . 1 . . . D 1 DG H4' . 18638 1 84 . 2 2 1 1 DG H8 H 1 7.892 . . 1 . . . D 1 DG H8 . 18638 1 85 . 2 2 2 2 DC H1' H 1 5.655 . . 1 . . . D 2 DC H1' . 18638 1 86 . 2 2 2 2 DC H2' H 1 2.119 . . 1 . . . D 2 DC H2' . 18638 1 87 . 2 2 2 2 DC H3' H 1 4.848 . . 1 . . . D 2 DC H3' . 18638 1 88 . 2 2 2 2 DC H4' H 1 4.172 . . 1 . . . D 2 DC H4' . 18638 1 89 . 2 2 2 2 DC H5 H 1 5.385 . . 1 . . . D 2 DC H5 . 18638 1 90 . 2 2 2 2 DC H6 H 1 7.422 . . 1 . . . D 2 DC H6 . 18638 1 91 . 2 2 3 3 DA H1' H 1 6.243 . . 1 . . . D 3 DA H1' . 18638 1 92 . 2 2 3 3 DA H2 H 1 7.680 . . 1 . . . D 3 DA H2 . 18638 1 93 . 2 2 3 3 DA H2' H 1 2.664 . . 1 . . . D 3 DA H2' . 18638 1 94 . 2 2 3 3 DA H3' H 1 4.994 . . 1 . . . D 3 DA H3' . 18638 1 95 . 2 2 3 3 DA H4' H 1 4.392 . . 1 . . . D 3 DA H4' . 18638 1 96 . 2 2 3 3 DA H8 H 1 8.295 . . 1 . . . D 3 DA H8 . 18638 1 97 . 2 2 4 4 DT H1' H 1 5.678 . . 1 . . . D 4 DT H1' . 18638 1 98 . 2 2 4 4 DT H2' H 1 1.983 . . 1 . . . D 4 DT H2' . 18638 1 99 . 2 2 4 4 DT H3' H 1 4.810 . . 1 . . . D 4 DT H3' . 18638 1 100 . 2 2 4 4 DT H6 H 1 7.040 . . 1 . . . D 4 DT H6 . 18638 1 101 . 2 2 4 4 DT H71 H 1 1.426 . . 1 . . . D 4 DT H71 . 18638 1 102 . 2 2 4 4 DT H72 H 1 1.426 . . 1 . . . D 4 DT H72 . 18638 1 103 . 2 2 4 4 DT H73 H 1 1.426 . . 1 . . . D 4 DT H73 . 18638 1 104 . 2 2 5 5 DG H1' H 1 5.908 . . 1 . . . D 5 DG H1' . 18638 1 105 . 2 2 5 5 DG H2' H 1 2.521 . . 1 . . . D 5 DG H2' . 18638 1 106 . 2 2 5 5 DG H3' H 1 4.860 . . 1 . . . D 5 DG H3' . 18638 1 107 . 2 2 5 5 DG H4' H 1 4.328 . . 1 . . . D 5 DG H4' . 18638 1 108 . 2 2 5 5 DG H8 H 1 7.680 . . 1 . . . D 5 DG H8 . 18638 1 109 . 2 2 6 6 DC H1' H 1 5.568 . . 1 . . . D 6 DC H1' . 18638 1 110 . 2 2 6 6 DC H2' H 1 2.031 . . 1 . . . D 6 DC H2' . 18638 1 111 . 2 2 6 6 DC H3' H 1 4.643 . . 1 . . . D 6 DC H3' . 18638 1 112 . 2 2 6 6 DC H4' H 1 4.072 . . 1 . . . D 6 DC H4' . 18638 1 113 . 2 2 6 6 DC H5 H 1 5.239 . . 1 . . . D 6 DC H5 . 18638 1 114 . 2 2 6 6 DC H6 H 1 7.123 . . 1 . . . D 6 DC H6 . 18638 1 115 . 2 2 7 7 DG H1' H 1 5.841 . . 1 . . . D 7 DG H1' . 18638 1 116 . 2 2 7 7 DG H2' H 1 2.472 . . 1 . . . D 7 DG H2' . 18638 1 117 . 2 2 7 7 DG H3' H 1 4.745 . . 1 . . . D 7 DG H3' . 18638 1 118 . 2 2 7 7 DG H4' H 1 4.242 . . 1 . . . D 7 DG H4' . 18638 1 119 . 2 2 7 7 DG H8 H 1 7.527 . . 1 . . . D 7 DG H8 . 18638 1 120 . 2 2 8 8 DT H1' H 1 5.784 . . 1 . . . D 8 DT H1' . 18638 1 121 . 2 2 8 8 DT H2' H 1 2.110 . . 1 . . . D 8 DT H2' . 18638 1 122 . 2 2 8 8 DT H3' H 1 4.859 . . 1 . . . D 8 DT H3' . 18638 1 123 . 2 2 8 8 DT H6 H 1 7.295 . . 1 . . . D 8 DT H6 . 18638 1 124 . 2 2 8 8 DT H71 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 125 . 2 2 8 8 DT H72 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 126 . 2 2 8 8 DT H73 H 1 1.305 . . 1 . . . D 8 DT H71 . 18638 1 127 . 2 2 9 9 DA H1' H 1 6.168 . . 1 . . . D 9 DA H1' . 18638 1 128 . 2 2 9 9 DA H2 H 1 7.516 . . 1 . . . D 9 DA H2 . 18638 1 129 . 2 2 9 9 DA H2' H 1 2.627 . . 1 . . . D 9 DA H2' . 18638 1 130 . 2 2 9 9 DA H3' H 1 4.983 . . 1 . . . D 9 DA H3' . 18638 1 131 . 2 2 9 9 DA H4' H 1 4.367 . . 1 . . . D 9 DA H4' . 18638 1 132 . 2 2 9 9 DA H8 H 1 8.230 . . 1 . . . D 9 DA H8 . 18638 1 133 . 2 2 10 10 DC H1' H 1 5.630 . . 1 . . . D 10 DC H1' . 18638 1 134 . 2 2 10 10 DC H2' H 1 1.827 . . 1 . . . D 10 DC H2' . 18638 1 135 . 2 2 10 10 DC H3' H 1 4.746 . . 1 . . . D 10 DC H3' . 18638 1 136 . 2 2 10 10 DC H5 H 1 5.294 . . 1 . . . D 10 DC H5 . 18638 1 137 . 2 2 10 10 DC H6 H 1 7.241 . . 1 . . . D 10 DC H6 . 18638 1 138 . 2 2 11 11 DG H1' H 1 6.093 . . 1 . . . D 11 DG H1' . 18638 1 139 . 2 2 11 11 DG H2' H 1 2.541 . . 1 . . . D 11 DG H2' . 18638 1 140 . 2 2 11 11 DG H3' H 1 4.611 . . 1 . . . D 11 DG H3' . 18638 1 141 . 2 2 11 11 DG H4' H 1 4.124 . . 1 . . . D 11 DG H4' . 18638 1 142 . 2 2 11 11 DG H8 H 1 7.844 . . 1 . . . D 11 DG H8 . 18638 1 stop_ save_