################################### # 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 17786 _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 0.003 _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' . . . 17786 1 2 '2D 1H-1H COSY' . . . 17786 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 DG H1' H 1 6.060 .003 . . . . . . 1 DG5 H1' . 17786 1 2 . 1 1 1 1 DG H2' H 1 2.695 .003 . . . . . . 1 DG5 H2' . 17786 1 3 . 1 1 1 1 DG H2'' H 1 2.845 .003 . 2 . . . . 1 DG5 H2'' . 17786 1 4 . 1 1 1 1 DG H3' H 1 4.863 .003 . . . . . . 1 DG5 H3' . 17786 1 5 . 1 1 1 1 DG H4' H 1 4.274 .003 . . . . . . 1 DG5 H4' . 17786 1 6 . 1 1 1 1 DG H8 H 1 7.996 .003 . 1 . . . . 1 DG5 H8 . 17786 1 7 . 1 1 2 2 DT H1' H 1 6.011 .003 . . . . . . 2 DT H1' . 17786 1 8 . 1 1 2 2 DT H2' H 1 2.234 .003 . . . . . . 2 DT H2' . 17786 1 9 . 1 1 2 2 DT H2'' H 1 2.591 .003 . 2 . . . . 2 DT H2'' . 17786 1 10 . 1 1 2 2 DT H3' H 1 4.966 .003 . . . . . . 2 DT H3' . 17786 1 11 . 1 1 2 2 DT H4' H 1 4.299 .003 . . . . . . 2 DT H4' . 17786 1 12 . 1 1 2 2 DT H6 H 1 7.409 .003 . 1 . . . . 2 DT H6 . 17786 1 13 . 1 1 2 2 DT H71 H 1 1.429 .003 . . . . . . 2 DT H7 . 17786 1 14 . 1 1 2 2 DT H72 H 1 1.429 .003 . . . . . . 2 DT H7 . 17786 1 15 . 1 1 2 2 DT H73 H 1 1.429 .003 . . . . . . 2 DT H7 . 17786 1 16 . 1 1 3 3 DG H1' H 1 5.954 .003 . . . . . . 3 DG H1' . 17786 1 17 . 1 1 3 3 DG H2' H 1 2.614 .003 . . . . . . 3 DG H2' . 17786 1 18 . 1 1 3 3 DG H2'' H 1 2.801 .003 . 2 . . . . 3 DG H2'' . 17786 1 19 . 1 1 3 3 DG H3' H 1 5.023 .003 . . . . . . 3 DG H3' . 17786 1 20 . 1 1 3 3 DG H4' H 1 4.404 .003 . . . . . . 3 DG H4' . 17786 1 21 . 1 1 3 3 DG H8 H 1 7.894 .003 . 1 . . . . 3 DG H8 . 17786 1 22 . 1 1 4 4 DC H1' H 1 6.011 .003 . . . . . . 4 DC H1' . 17786 1 23 . 1 1 4 4 DC H2' H 1 2.241 .003 . . . . . . 4 DC H2' . 17786 1 24 . 1 1 4 4 DC H2'' H 1 3.273 .003 . 2 . . . . 4 DC H2'' . 17786 1 25 . 1 1 4 4 DC H3' H 1 4.996 .003 . . . . . . 4 DC H3' . 17786 1 26 . 1 1 4 4 DC H4' H 1 4.392 .003 . . . . . . 4 DC H4' . 17786 1 27 . 1 1 4 4 DC H5 H 1 5.514 .003 . 1 . . . . 4 DC H5 . 17786 1 28 . 1 1 4 4 DC H6 H 1 7.555 .003 . 1 . . . . 4 DC H6 . 17786 1 29 . 1 1 5 5 DG H1' H 1 6.114 .003 . . . . . . 5 CDG H1' . 17786 1 30 . 1 1 5 5 DG H2' H 1 2.254 .003 . . . . . . 5 CDG H2' . 17786 1 31 . 1 1 5 5 DG H3' H 1 4.918 .003 . . . . . . 5 CDG H3' . 17786 1 32 . 1 1 5 5 DG H4' H 1 5.200 .003 . . . . . . 5 CDG H4' . 17786 1 33 . 1 1 5 5 DG H5' H 1 5.553 .003 . . . . . . 5 CDG H5' . 17786 1 34 . 1 1 6 6 DT H1' H 1 6.014 .003 . . . . . . 6 DT H1' . 17786 1 35 . 1 1 6 6 DT H2' H 1 2.279 .003 . . . . . . 6 DT H2' . 17786 1 36 . 1 1 6 6 DT H2'' H 1 2.625 .003 . 2 . . . . 6 DT H2'' . 17786 1 37 . 1 1 6 6 DT H3' H 1 4.922 .003 . . . . . . 6 DT H3' . 17786 1 38 . 1 1 6 6 DT H4' H 1 4.286 .003 . . . . . . 6 DT H4' . 17786 1 39 . 1 1 6 6 DT H6 H 1 7.503 .003 . 1 . . . . 6 DT H6 . 17786 1 40 . 1 1 6 6 DT H71 H 1 1.537 .003 . . . . . . 6 DT H7 . 17786 1 41 . 1 1 6 6 DT H72 H 1 1.537 .003 . . . . . . 6 DT H7 . 17786 1 42 . 1 1 6 6 DT H73 H 1 1.537 .003 . . . . . . 6 DT H7 . 17786 1 43 . 1 1 7 7 DG H1' H 1 6.057 .003 . . . . . . 7 DG H1' . 17786 1 44 . 1 1 7 7 DG H2' H 1 2.632 .003 . . . . . . 7 DG H2' . 17786 1 45 . 1 1 7 7 DG H2'' H 1 2.846 .003 . 2 . . . . 7 DG H2'' . 17786 1 46 . 1 1 7 7 DG H3' H 1 4.986 .003 . . . . . . 7 DG H3' . 17786 1 47 . 1 1 7 7 DG H4' H 1 4.408 .003 . . . . . . 7 DG H4' . 17786 1 48 . 1 1 7 7 DG H8 H 1 7.850 .003 . 1 . . . . 7 DG H8 . 17786 1 49 . 1 1 8 8 DT H1' H 1 6.098 .003 . . . . . . 8 DT H1' . 17786 1 50 . 1 1 8 8 DT H2' H 1 2.186 .003 . . . . . . 8 DT H2' . 17786 1 51 . 1 1 8 8 DT H2'' H 1 2.633 .003 . 2 . . . . 8 DT H2'' . 17786 1 52 . 1 1 8 8 DT H3' H 1 4.915 .003 . . . . . . 8 DT H3' . 17786 1 53 . 1 1 8 8 DT H4' H 1 4.300 .003 . . . . . . 8 DT H4' . 17786 1 54 . 1 1 8 8 DT H6 H 1 7.296 .003 . 1 . . . . 8 DT H6 . 17786 1 55 . 1 1 8 8 DT H71 H 1 1.362 .003 . . . . . . 8 DT H7 . 17786 1 56 . 1 1 8 8 DT H72 H 1 1.362 .003 . . . . . . 8 DT H7 . 17786 1 57 . 1 1 8 8 DT H73 H 1 1.362 .003 . . . . . . 8 DT H7 . 17786 1 58 . 1 1 9 9 DT H1' H 1 6.165 .003 . . . . . . 9 DT H1' . 17786 1 59 . 1 1 9 9 DT H2' H 1 2.195 .003 . . . . . . 9 DT H2' . 17786 1 60 . 1 1 9 9 DT H2'' H 1 2.635 .003 . 2 . . . . 9 DT H2'' . 17786 1 61 . 1 1 9 9 DT H3' H 1 4.930 .003 . . . . . . 9 DT H3' . 17786 1 62 . 1 1 9 9 DT H4' H 1 4.211 .003 . . . . . . 9 DT H4' . 17786 1 63 . 1 1 9 9 DT H6 H 1 7.486 .003 . 1 . . . . 9 DT H6 . 17786 1 64 . 1 1 9 9 DT H71 H 1 1.648 .003 . . . . . . 9 DT H7 . 17786 1 65 . 1 1 9 9 DT H72 H 1 1.648 .003 . . . . . . 9 DT H7 . 17786 1 66 . 1 1 9 9 DT H73 H 1 1.648 .003 . . . . . . 9 DT H7 . 17786 1 67 . 1 1 10 10 DT H1' H 1 5.879 .003 . . . . . . 10 DT H1' . 17786 1 68 . 1 1 10 10 DT H2' H 1 2.017 .003 . . . . . . 10 DT H2' . 17786 1 69 . 1 1 10 10 DT H2'' H 1 2.412 .003 . 2 . . . . 10 DT H2'' . 17786 1 70 . 1 1 10 10 DT H3' H 1 4.930 .003 . . . . . . 10 DT H3' . 17786 1 71 . 1 1 10 10 DT H4' H 1 4.162 .003 . . . . . . 10 DT H4' . 17786 1 72 . 1 1 10 10 DT H6 H 1 7.337 .003 . 1 . . . . 10 DT H6 . 17786 1 73 . 1 1 10 10 DT H71 H 1 1.750 .003 . . . . . . 10 DT H7 . 17786 1 74 . 1 1 10 10 DT H72 H 1 1.750 .003 . . . . . . 10 DT H7 . 17786 1 75 . 1 1 10 10 DT H73 H 1 1.750 .003 . . . . . . 10 DT H7 . 17786 1 76 . 1 1 11 11 DG H1' H 1 6.107 .003 . . . . . . 11 DG H1' . 17786 1 77 . 1 1 11 11 DG H2' H 1 2.748 .003 . . . . . . 11 DG H2' . 17786 1 78 . 1 1 11 11 DG H3' H 1 5.038 .003 . . . . . . 11 DG H3' . 17786 1 79 . 1 1 11 11 DG H4' H 1 4.438 .003 . . . . . . 11 DG H4' . 17786 1 80 . 1 1 11 11 DG H8 H 1 8.006 .003 . 1 . . . . 11 DG H8 . 17786 1 81 . 1 1 12 12 DT H1' H 1 6.284 .003 . . . . . . 12 DT3 H1' . 17786 1 82 . 1 1 12 12 DT H2' H 1 2.291 .003 . . . . . . 12 DT3 H2' . 17786 1 83 . 1 1 12 12 DT H3' H 1 4.581 .003 . . . . . . 12 DT3 H3' . 17786 1 84 . 1 1 12 12 DT H4' H 1 4.128 .003 . . . . . . 12 DT3 H4' . 17786 1 85 . 1 1 12 12 DT H6 H 1 7.468 .003 . 1 . . . . 12 DT3 H6 . 17786 1 86 . 1 1 12 12 DT H71 H 1 1.675 .003 . . . . . . 12 DT3 H7 . 17786 1 87 . 1 1 12 12 DT H72 H 1 1.675 .003 . . . . . . 12 DT3 H7 . 17786 1 88 . 1 1 12 12 DT H73 H 1 1.675 .003 . . . . . . 12 DT3 H7 . 17786 1 89 . 2 2 1 1 DA H1' H 1 6.206 .003 . . . . . B 13 DA H1' . 17786 1 90 . 2 2 1 1 DA H2' H 1 2.620 .003 . . . . . B 13 DA H2' . 17786 1 91 . 2 2 1 1 DA H2'' H 1 2.780 .003 . 2 . . . B 13 DA H2'' . 17786 1 92 . 2 2 1 1 DA H3' H 1 4.857 .003 . . . . . B 13 DA H3' . 17786 1 93 . 2 2 1 1 DA H4' H 1 4.265 .003 . . . . . B 13 DA H4' . 17786 1 94 . 2 2 1 1 DA H8 H 1 8.212 .003 . 1 . . . B 13 DA H8 . 17786 1 95 . 2 2 2 2 DC H1' H 1 5.173 .003 . . . . . B 14 DC H1' . 17786 1 96 . 2 2 2 2 DC H2' H 1 2.023 .003 . . . . . B 14 DC H2' . 17786 1 97 . 2 2 2 2 DC H2'' H 1 2.251 .003 . 2 . . . B 14 DC H2'' . 17786 1 98 . 2 2 2 2 DC H3' H 1 4.806 .003 . . . . . B 14 DC H3' . 17786 1 99 . 2 2 2 2 DC H4' H 1 4.114 .003 . . . . . B 14 DC H4' . 17786 1 100 . 2 2 2 2 DC H5 H 1 5.525 .003 . 1 . . . B 14 DC H5 . 17786 1 101 . 2 2 2 2 DC H6 H 1 7.432 .003 . 1 . . . B 14 DC H6 . 17786 1 102 . 2 2 3 3 DA H1' H 1 5.793 .003 . . . . . B 15 DA H1' . 17786 1 103 . 2 2 3 3 DA H2' H 1 2.768 .003 . . . . . B 15 DA H2' . 17786 1 104 . 2 2 3 3 DA H2'' H 1 2.867 .003 . 2 . . . B 15 DA H2'' . 17786 1 105 . 2 2 3 3 DA H3' H 1 5.072 .003 . . . . . B 15 DA H3' . 17786 1 106 . 2 2 3 3 DA H4' H 1 4.394 .003 . . . . . B 15 DA H4' . 17786 1 107 . 2 2 3 3 DA H8 H 1 8.232 .003 . 1 . . . B 15 DA H8 . 17786 1 108 . 2 2 4 4 DA H1' H 1 5.907 .003 . . . . . B 16 DA H1' . 17786 1 109 . 2 2 4 4 DA H2' H 1 2.679 .003 . . . . . B 16 DA H2' . 17786 1 110 . 2 2 4 4 DA H2'' H 1 2.887 .003 . 2 . . . B 16 DA H2'' . 17786 1 111 . 2 2 4 4 DA H3' H 1 5.090 .003 . . . . . B 16 DA H3' . 17786 1 112 . 2 2 4 4 DA H4' H 1 4.473 .003 . . . . . B 16 DA H4' . 17786 1 113 . 2 2 4 4 DA H8 H 1 8.143 .003 . 1 . . . B 16 DA H8 . 17786 1 114 . 2 2 5 5 DA H1' H 1 6.072 .003 . . . . . B 17 DA H1' . 17786 1 115 . 2 2 5 5 DA H2' H 1 2.572 .003 . . . . . B 17 DA H2' . 17786 1 116 . 2 2 5 5 DA H2'' H 1 2.861 .003 . 2 . . . B 17 DA H2'' . 17786 1 117 . 2 2 5 5 DA H3' H 1 5.021 .003 . . . . . B 17 DA H3' . 17786 1 118 . 2 2 5 5 DA H4' H 1 4.471 .003 . . . . . B 17 DA H4' . 17786 1 119 . 2 2 5 5 DA H8 H 1 8.067 .003 . 1 . . . B 17 DA H8 . 17786 1 120 . 2 2 6 6 DC H1' H 1 5.608 .003 . . . . . B 18 DC H1' . 17786 1 121 . 2 2 6 6 DC H2' H 1 1.850 .003 . . . . . B 18 DC H2' . 17786 1 122 . 2 2 6 6 DC H2'' H 1 2.329 .003 . 2 . . . B 18 DC H2'' . 17786 1 123 . 2 2 6 6 DC H3' H 1 4.765 .003 . . . . . B 18 DC H3' . 17786 1 124 . 2 2 6 6 DC H4' H 1 4.147 .003 . . . . . B 18 DC H4' . 17786 1 125 . 2 2 6 6 DC H5 H 1 5.167 .003 . 1 . . . B 18 DC H5 . 17786 1 126 . 2 2 6 6 DC H6 H 1 7.094 .003 . 1 . . . B 18 DC H6 . 17786 1 127 . 2 2 7 7 DA H1' H 1 6.157 .003 . . . . . B 19 DA H1' . 17786 1 128 . 2 2 7 7 DA H2' H 1 2.422 .003 . . . . . B 19 DA H2' . 17786 1 129 . 2 2 7 7 DA H2'' H 1 2.706 .003 . 2 . . . B 19 DA H2'' . 17786 1 130 . 2 2 7 7 DA H3' H 1 4.892 .003 . . . . . B 19 DA H3' . 17786 1 131 . 2 2 7 7 DA H4' H 1 4.359 .003 . . . . . B 19 DA H4' . 17786 1 132 . 2 2 7 7 DA H8 H 1 7.851 .003 . 1 . . . B 19 DA H8 . 17786 1 133 . 2 2 8 8 DT H1' H 1 5.022 .003 . . . . . B 20 DT H1' . 17786 1 134 . 2 2 8 8 DT H2' H 1 1.970 .003 . . . . . B 20 DT H2' . 17786 1 135 . 2 2 8 8 DT H2'' H 1 2.045 .003 . 2 . . . B 20 DT H2'' . 17786 1 136 . 2 2 8 8 DT H3' H 1 4.781 .003 . . . . . B 20 DT H3' . 17786 1 137 . 2 2 8 8 DT H4' H 1 3.897 .003 . . . . . B 20 DT H4' . 17786 1 138 . 2 2 8 8 DT H6 H 1 7.155 .003 . 1 . . . B 20 DT H6 . 17786 1 139 . 2 2 8 8 DT H71 H 1 1.894 .003 . . . . . B 20 DT H7 . 17786 1 140 . 2 2 8 8 DT H72 H 1 1.894 .003 . . . . . B 20 DT H7 . 17786 1 141 . 2 2 8 8 DT H73 H 1 1.894 .003 . . . . . B 20 DT H7 . 17786 1 142 . 2 2 9 9 DG H1' H 1 5.864 .003 . . . . . B 21 DG H1' . 17786 1 143 . 2 2 9 9 DG H2' H 1 2.614 .003 . . . . . B 21 DG H2' . 17786 1 144 . 2 2 9 9 DG H2'' H 1 2.691 .003 . 2 . . . B 21 DG H2'' . 17786 1 145 . 2 2 9 9 DG H3' H 1 4.952 .003 . . . . . B 21 DG H3' . 17786 1 146 . 2 2 9 9 DG H4' H 1 4.350 .003 . . . . . B 21 DG H4' . 17786 1 147 . 2 2 9 9 DG H8 H 1 7.819 .003 . 1 . . . B 21 DG H8 . 17786 1 148 . 2 2 10 10 DC H1' H 1 5.725 .003 . . . . . B 22 DC H1' . 17786 1 149 . 2 2 10 10 DC H2' H 1 2.115 .003 . . . . . B 22 DC H2' . 17786 1 150 . 2 2 10 10 DC H2'' H 1 2.441 .003 . 2 . . . B 22 DC H2'' . 17786 1 151 . 2 2 10 10 DC H3' H 1 4.870 .003 . . . . . B 22 DC H3' . 17786 1 152 . 2 2 10 10 DC H4' H 1 4.214 .003 . . . . . B 22 DC H4' . 17786 1 153 . 2 2 10 10 DC H5 H 1 5.335 .003 . 1 . . . B 22 DC H5 . 17786 1 154 . 2 2 10 10 DC H6 H 1 7.382 .003 . 1 . . . B 22 DC H6 . 17786 1 155 . 2 2 11 11 DA H1' H 1 6.305 .003 . . . . . B 23 DA H1' . 17786 1 156 . 2 2 11 11 DA H2' H 1 2.715 .003 . . . . . B 23 DA H2' . 17786 1 157 . 2 2 11 11 DA H2'' H 1 2.916 .003 . 2 . . . B 23 DA H2'' . 17786 1 158 . 2 2 11 11 DA H3' H 1 5.046 .003 . . . . . B 23 DA H3' . 17786 1 159 . 2 2 11 11 DA H4' H 1 4.433 .003 . . . . . B 23 DA H4' . 17786 1 160 . 2 2 11 11 DA H8 H 1 8.288 .003 . 1 . . . B 23 DA H8 . 17786 1 161 . 2 2 12 12 DC H1' H 1 6.147 .003 . . . . . B 24 DC H1' . 17786 1 162 . 2 2 12 12 DC H2' H 1 2.144 .003 . . . . . B 24 DC H2' . 17786 1 163 . 2 2 12 12 DC H2'' H 1 2.171 .003 . 2 . . . B 24 DC H2'' . 17786 1 164 . 2 2 12 12 DC H3' H 1 4.516 .003 . . . . . B 24 DC H3' . 17786 1 165 . 2 2 12 12 DC H4' H 1 4.071 .003 . . . . . B 24 DC H4' . 17786 1 166 . 2 2 12 12 DC H5 H 1 5.454 .003 . 1 . . . B 24 DC H5 . 17786 1 167 . 2 2 12 12 DC H6 H 1 7.428 .003 . 1 . . . B 24 DC H6 . 17786 1 stop_ save_