################################### # 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 19276 _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' . . . 19276 1 9 15N-FILTERED . . . 19276 1 10 D-LABELED . . . 19276 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 5.767 0.010 . 1 . . . A 1 DC H1' . 19276 1 2 . 1 1 1 1 DC H2' H 1 1.986 0.010 . 1 . . . A 1 DC H2' . 19276 1 3 . 1 1 1 1 DC H2'' H 1 2.421 0.010 . 1 . . . A 1 DC H2'' . 19276 1 4 . 1 1 1 1 DC H3' H 1 4.709 0.010 . 1 . . . A 1 DC H3' . 19276 1 5 . 1 1 1 1 DC H4' H 1 4.067 0.010 . 1 . . . A 1 DC H4' . 19276 1 6 . 1 1 1 1 DC H5 H 1 5.922 0.010 . 1 . . . A 1 DC H5 . 19276 1 7 . 1 1 1 1 DC H5' H 1 3.723 0.010 . 2 . . . A 1 DC H5' . 19276 1 8 . 1 1 1 1 DC H5'' H 1 3.723 0.010 . 2 . . . A 1 DC H5'' . 19276 1 9 . 1 1 1 1 DC H6 H 1 7.646 0.010 . 1 . . . A 1 DC H6 . 19276 1 10 . 1 1 2 2 DG H1 H 1 13.093 0.010 . 1 . . . A 2 DG H1 . 19276 1 11 . 1 1 2 2 DG H1' H 1 5.907 0.010 . 1 . . . A 2 DG H1' . 19276 1 12 . 1 1 2 2 DG H2' H 1 2.674 0.010 . 1 . . . A 2 DG H2' . 19276 1 13 . 1 1 2 2 DG H2'' H 1 2.740 0.010 . 1 . . . A 2 DG H2'' . 19276 1 14 . 1 1 2 2 DG H3' H 1 4.976 0.010 . 1 . . . A 2 DG H3' . 19276 1 15 . 1 1 2 2 DG H4' H 1 4.350 0.010 . 1 . . . A 2 DG H4' . 19276 1 16 . 1 1 2 2 DG H5' H 1 4.088 0.010 . 2 . . . A 2 DG H5' . 19276 1 17 . 1 1 2 2 DG H5'' H 1 3.987 0.010 . 2 . . . A 2 DG H5'' . 19276 1 18 . 1 1 2 2 DG H8 H 1 7.968 0.010 . 1 . . . A 2 DG H8 . 19276 1 19 . 1 1 3 3 DC H1' H 1 5.664 0.010 . 1 . . . A 3 DC H1' . 19276 1 20 . 1 1 3 3 DC H2' H 1 1.938 0.010 . 1 . . . A 3 DC H2' . 19276 1 21 . 1 1 3 3 DC H2'' H 1 2.345 0.010 . 1 . . . A 3 DC H2'' . 19276 1 22 . 1 1 3 3 DC H3' H 1 4.836 0.010 . 1 . . . A 3 DC H3' . 19276 1 23 . 1 1 3 3 DC H4' H 1 4.164 0.010 . 1 . . . A 3 DC H4' . 19276 1 24 . 1 1 3 3 DC H5 H 1 5.400 0.010 . 1 . . . A 3 DC H5 . 19276 1 25 . 1 1 3 3 DC H5' H 1 4.182 0.010 . 2 . . . A 3 DC H5' . 19276 1 26 . 1 1 3 3 DC H5'' H 1 4.128 0.010 . 2 . . . A 3 DC H5'' . 19276 1 27 . 1 1 3 3 DC H6 H 1 7.314 0.010 . 1 . . . A 3 DC H6 . 19276 1 28 . 1 1 4 4 DG H1 H 1 12.853 0.010 . 1 . . . A 4 DG H1 . 19276 1 29 . 1 1 4 4 DG H1' H 1 5.450 0.010 . 1 . . . A 4 DG H1' . 19276 1 30 . 1 1 4 4 DG H2' H 1 2.646 0.010 . 1 . . . A 4 DG H2' . 19276 1 31 . 1 1 4 4 DG H2'' H 1 2.729 0.010 . 1 . . . A 4 DG H2'' . 19276 1 32 . 1 1 4 4 DG H3' H 1 4.986 0.010 . 1 . . . A 4 DG H3' . 19276 1 33 . 1 1 4 4 DG H4' H 1 4.303 0.010 . 1 . . . A 4 DG H4' . 19276 1 34 . 1 1 4 4 DG H5' H 1 4.094 0.010 . 2 . . . A 4 DG H5' . 19276 1 35 . 1 1 4 4 DG H5'' H 1 3.996 0.010 . 2 . . . A 4 DG H5'' . 19276 1 36 . 1 1 4 4 DG H8 H 1 7.879 0.010 . 1 . . . A 4 DG H8 . 19276 1 37 . 1 1 5 5 DA H1' H 1 5.931 0.010 . 1 . . . A 5 DA H1' . 19276 1 38 . 1 1 5 5 DA H2 H 1 7.623 0.010 . 1 . . . A 5 DA H2 . 19276 1 39 . 1 1 5 5 DA H2' H 1 2.337 0.010 . 1 . . . A 5 DA H2' . 19276 1 40 . 1 1 5 5 DA H2'' H 1 2.646 0.010 . 1 . . . A 5 DA H2'' . 19276 1 41 . 1 1 5 5 DA H3' H 1 4.989 0.010 . 1 . . . A 5 DA H3' . 19276 1 42 . 1 1 5 5 DA H4' H 1 4.335 0.010 . 1 . . . A 5 DA H4' . 19276 1 43 . 1 1 5 5 DA H5' H 1 4.152 0.010 . 2 . . . A 5 DA H5' . 19276 1 44 . 1 1 5 5 DA H5'' H 1 4.122 0.010 . 2 . . . A 5 DA H5'' . 19276 1 45 . 1 1 5 5 DA H8 H 1 7.935 0.010 . 1 . . . A 5 DA H8 . 19276 1 46 . 1 1 6 6 DA H1' H 1 5.905 0.010 . 1 . . . A 6 DA H1' . 19276 1 47 . 1 1 6 6 DA H2 H 1 7.729 0.010 . 1 . . . A 6 DA H2 . 19276 1 48 . 1 1 6 6 DA H2' H 1 2.081 0.010 . 1 . . . A 6 DA H2' . 19276 1 49 . 1 1 6 6 DA H2'' H 1 2.442 0.010 . 1 . . . A 6 DA H2'' . 19276 1 50 . 1 1 6 6 DA H3' H 1 4.901 0.010 . 1 . . . A 6 DA H3' . 19276 1 51 . 1 1 6 6 DA H4' H 1 4.379 0.010 . 1 . . . A 6 DA H4' . 19276 1 52 . 1 1 6 6 DA H5' H 1 4.119 0.010 . 2 . . . A 6 DA H5' . 19276 1 53 . 1 1 6 6 DA H5'' H 1 4.119 0.010 . 2 . . . A 6 DA H5'' . 19276 1 54 . 1 1 6 6 DA H8 H 1 7.477 0.010 . 1 . . . A 6 DA H8 . 19276 1 55 . 1 1 7 7 DG H1' H 1 5.396 0.010 . 1 . . . A 7 DG H1' . 19276 1 56 . 1 1 7 7 DG H2' H 1 2.646 0.010 . 1 . . . A 7 DG H2' . 19276 1 57 . 1 1 7 7 DG H2'' H 1 2.358 0.010 . 1 . . . A 7 DG H2'' . 19276 1 58 . 1 1 7 7 DG H3' H 1 4.824 0.010 . 1 . . . A 7 DG H3' . 19276 1 59 . 1 1 7 7 DG H4' H 1 4.390 0.010 . 1 . . . A 7 DG H4' . 19276 1 60 . 1 1 7 7 DG H5' H 1 4.105 0.010 . 2 . . . A 7 DG H5' . 19276 1 61 . 1 1 7 7 DG H5'' H 1 4.063 0.010 . 2 . . . A 7 DG H5'' . 19276 1 62 . 1 1 7 7 DG H8 H 1 8.056 0.010 . 1 . . . A 7 DG H8 . 19276 1 63 . 1 1 8 8 DC H1' H 1 5.711 0.010 . 1 . . . A 8 DC H1' . 19276 1 64 . 1 1 8 8 DC H2' H 1 1.603 0.010 . 1 . . . A 8 DC H2' . 19276 1 65 . 1 1 8 8 DC H2'' H 1 2.052 0.010 . 1 . . . A 8 DC H2'' . 19276 1 66 . 1 1 8 8 DC H3' H 1 4.422 0.010 . 1 . . . A 8 DC H3' . 19276 1 67 . 1 1 8 8 DC H4' H 1 2.112 0.010 . 1 . . . A 8 DC H4' . 19276 1 68 . 1 1 8 8 DC H5 H 1 5.223 0.010 . 1 . . . A 8 DC H5 . 19276 1 69 . 1 1 8 8 DC H5' H 1 3.372 0.010 . 2 . . . A 8 DC H5' . 19276 1 70 . 1 1 8 8 DC H5'' H 1 3.062 0.010 . 2 . . . A 8 DC H5'' . 19276 1 71 . 1 1 8 8 DC H6 H 1 7.209 0.010 . 1 . . . A 8 DC H6 . 19276 1 72 . 1 1 9 9 DA H1' H 1 6.327 0.010 . 1 . . . A 9 DA H1' . 19276 1 73 . 1 1 9 9 DA H2 H 1 8.048 0.010 . 1 . . . A 9 DA H2 . 19276 1 74 . 1 1 9 9 DA H2' H 1 3.007 0.010 . 1 . . . A 9 DA H2' . 19276 1 75 . 1 1 9 9 DA H2'' H 1 2.960 0.010 . 1 . . . A 9 DA H2'' . 19276 1 76 . 1 1 9 9 DA H3' H 1 4.822 0.010 . 1 . . . A 9 DA H3' . 19276 1 77 . 1 1 9 9 DA H4' H 1 4.344 0.010 . 1 . . . A 9 DA H4' . 19276 1 78 . 1 1 9 9 DA H5' H 1 3.984 0.010 . 2 . . . A 9 DA H5' . 19276 1 79 . 1 1 9 9 DA H5'' H 1 3.844 0.010 . 2 . . . A 9 DA H5'' . 19276 1 80 . 1 1 9 9 DA H8 H 1 8.098 0.010 . 1 . . . A 9 DA H8 . 19276 1 81 . 1 1 10 10 DT H1' H 1 5.698 0.010 . 1 . . . A 10 DT H1' . 19276 1 82 . 1 1 10 10 DT H2' H 1 2.131 0.010 . 1 . . . A 10 DT H2' . 19276 1 83 . 1 1 10 10 DT H2'' H 1 2.520 0.010 . 1 . . . A 10 DT H2'' . 19276 1 84 . 1 1 10 10 DT H3 H 1 13.356 0.010 . 1 . . . A 10 DT H3 . 19276 1 85 . 1 1 10 10 DT H3' H 1 4.764 0.010 . 1 . . . A 10 DT H3' . 19276 1 86 . 1 1 10 10 DT H4' H 1 4.304 0.010 . 1 . . . A 10 DT H4' . 19276 1 87 . 1 1 10 10 DT H5' H 1 4.346 0.010 . 2 . . . A 10 DT H5' . 19276 1 88 . 1 1 10 10 DT H5'' H 1 4.101 0.010 . 2 . . . A 10 DT H5'' . 19276 1 89 . 1 1 10 10 DT H6 H 1 7.422 0.010 . 1 . . . A 10 DT H6 . 19276 1 90 . 1 1 10 10 DT H71 H 1 1.844 0.010 . 2 . . . A 10 DT H71 . 19276 1 91 . 1 1 10 10 DT H72 H 1 1.844 0.010 . 2 . . . A 10 DT H72 . 19276 1 92 . 1 1 10 10 DT H73 H 1 1.844 0.010 . 2 . . . A 10 DT H73 . 19276 1 93 . 1 1 11 11 DT H1' H 1 6.091 0.010 . 1 . . . A 11 DT H1' . 19276 1 94 . 1 1 11 11 DT H2' H 1 2.235 0.010 . 1 . . . A 11 DT H2' . 19276 1 95 . 1 1 11 11 DT H2'' H 1 2.526 0.010 . 1 . . . A 11 DT H2'' . 19276 1 96 . 1 1 11 11 DT H3 H 1 13.952 0.010 . 1 . . . A 11 DT H3 . 19276 1 97 . 1 1 11 11 DT H3' H 1 4.896 0.010 . 1 . . . A 11 DT H3' . 19276 1 98 . 1 1 11 11 DT H4' H 1 4.252 0.010 . 1 . . . A 11 DT H4' . 19276 1 99 . 1 1 11 11 DT H5' H 1 4.135 0.010 . 2 . . . A 11 DT H5' . 19276 1 100 . 1 1 11 11 DT H5'' H 1 4.135 0.010 . 2 . . . A 11 DT H5'' . 19276 1 101 . 1 1 11 11 DT H6 H 1 7.458 0.010 . 1 . . . A 11 DT H6 . 19276 1 102 . 1 1 11 11 DT H71 H 1 1.649 0.010 . 2 . . . A 11 DT H71 . 19276 1 103 . 1 1 11 11 DT H72 H 1 1.649 0.010 . 2 . . . A 11 DT H72 . 19276 1 104 . 1 1 11 11 DT H73 H 1 1.649 0.010 . 2 . . . A 11 DT H73 . 19276 1 105 . 1 1 12 12 DC H1' H 1 5.666 0.010 . 1 . . . A 12 DC H1' . 19276 1 106 . 1 1 12 12 DC H2' H 1 2.125 0.010 . 1 . . . A 12 DC H2' . 19276 1 107 . 1 1 12 12 DC H2'' H 1 2.427 0.010 . 1 . . . A 12 DC H2'' . 19276 1 108 . 1 1 12 12 DC H3' H 1 4.875 0.010 . 1 . . . A 12 DC H3' . 19276 1 109 . 1 1 12 12 DC H4' H 1 4.173 0.010 . 1 . . . A 12 DC H4' . 19276 1 110 . 1 1 12 12 DC H5 H 1 5.714 0.010 . 1 . . . A 12 DC H5 . 19276 1 111 . 1 1 12 12 DC H5' H 1 4.153 0.010 . 2 . . . A 12 DC H5' . 19276 1 112 . 1 1 12 12 DC H5'' H 1 4.124 0.010 . 2 . . . A 12 DC H5'' . 19276 1 113 . 1 1 12 12 DC H6 H 1 7.546 0.010 . 1 . . . A 12 DC H6 . 19276 1 114 . 1 1 13 13 DG H1 H 1 12.974 0.010 . 1 . . . A 13 DG H1 . 19276 1 115 . 1 1 13 13 DG H1' H 1 5.859 0.010 . 1 . . . A 13 DG H1' . 19276 1 116 . 1 1 13 13 DG H2' H 1 2.637 0.010 . 1 . . . A 13 DG H2' . 19276 1 117 . 1 1 13 13 DG H2'' H 1 2.696 0.010 . 1 . . . A 13 DG H2'' . 19276 1 118 . 1 1 13 13 DG H3' H 1 4.981 0.010 . 1 . . . A 13 DG H3' . 19276 1 119 . 1 1 13 13 DG H4' H 1 4.355 0.010 . 1 . . . A 13 DG H4' . 19276 1 120 . 1 1 13 13 DG H5' H 1 4.119 0.010 . 2 . . . A 13 DG H5' . 19276 1 121 . 1 1 13 13 DG H5'' H 1 4.049 0.010 . 2 . . . A 13 DG H5'' . 19276 1 122 . 1 1 13 13 DG H8 H 1 7.923 0.010 . 1 . . . A 13 DG H8 . 19276 1 123 . 1 1 14 14 DC H1' H 1 5.757 0.010 . 1 . . . A 14 DC H1' . 19276 1 124 . 1 1 14 14 DC H2' H 1 1.889 0.010 . 1 . . . A 14 DC H2' . 19276 1 125 . 1 1 14 14 DC H2'' H 1 2.326 0.010 . 1 . . . A 14 DC H2'' . 19276 1 126 . 1 1 14 14 DC H3' H 1 4.802 0.010 . 1 . . . A 14 DC H3' . 19276 1 127 . 1 1 14 14 DC H4' H 1 4.136 0.010 . 1 . . . A 14 DC H4' . 19276 1 128 . 1 1 14 14 DC H5 H 1 5.446 0.010 . 1 . . . A 14 DC H5 . 19276 1 129 . 1 1 14 14 DC H5' H 1 4.177 0.010 . 2 . . . A 14 DC H5' . 19276 1 130 . 1 1 14 14 DC H5'' H 1 4.099 0.010 . 2 . . . A 14 DC H5'' . 19276 1 131 . 1 1 14 14 DC H6 H 1 7.326 0.010 . 1 . . . A 14 DC H6 . 19276 1 132 . 1 1 15 15 DG H1' H 1 6.149 0.010 . 1 . . . A 15 DG H1' . 19276 1 133 . 1 1 15 15 DG H2' H 1 2.605 0.010 . 1 . . . A 15 DG H2' . 19276 1 134 . 1 1 15 15 DG H2'' H 1 2.361 0.010 . 1 . . . A 15 DG H2'' . 19276 1 135 . 1 1 15 15 DG H3' H 1 4.663 0.010 . 1 . . . A 15 DG H3' . 19276 1 136 . 1 1 15 15 DG H4' H 1 4.160 0.010 . 1 . . . A 15 DG H4' . 19276 1 137 . 1 1 15 15 DG H5' H 1 4.061 0.010 . 2 . . . A 15 DG H5' . 19276 1 138 . 1 1 15 15 DG H5'' H 1 4.061 0.010 . 2 . . . A 15 DG H5'' . 19276 1 139 . 1 1 15 15 DG H8 H 1 7.933 0.010 . 1 . . . A 15 DG H8 . 19276 1 stop_ save_