################################### # 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 17746 _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' . . . 17746 1 2 '2D 1H-1H COSY' . . . 17746 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 6.058 0.005 . . . . . A 1 DG H1' . 17746 1 2 . 1 1 1 1 DG H2' H 1 2.690 0.005 . . . . . A 1 DG H2' . 17746 1 3 . 1 1 1 1 DG H2'' H 1 2.839 0.005 . 2 . . . A 1 DG H2'' . 17746 1 4 . 1 1 1 1 DG H3' H 1 4.859 0.005 . . . . . A 1 DG H3' . 17746 1 5 . 1 1 1 1 DG H4' H 1 4.272 0.005 . . . . . A 1 DG H4' . 17746 1 6 . 1 1 1 1 DG H8 H 1 7.997 0.005 . 1 . . . A 1 DG H8 . 17746 1 7 . 1 1 2 2 DT H1' H 1 6.001 0.005 . . . . . A 2 DT H1' . 17746 1 8 . 1 1 2 2 DT H2' H 1 2.220 0.005 . . . . . A 2 DT H2' . 17746 1 9 . 1 1 2 2 DT H2'' H 1 2.586 0.005 . 2 . . . A 2 DT H2'' . 17746 1 10 . 1 1 2 2 DT H3' H 1 4.958 0.005 . . . . . A 2 DT H3' . 17746 1 11 . 1 1 2 2 DT H4' H 1 4.292 0.005 . . . . . A 2 DT H4' . 17746 1 12 . 1 1 2 2 DT H6 H 1 7.402 0.005 . 1 . . . A 2 DT H6 . 17746 1 13 . 1 1 2 2 DT H71 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 14 . 1 1 2 2 DT H72 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 15 . 1 1 2 2 DT H73 H 1 1.429 0.005 . . . . . A 2 DT H7 . 17746 1 16 . 1 1 3 3 DG H1' H 1 5.876 0.005 . . . . . A 3 DG H1' . 17746 1 17 . 1 1 3 3 DG H2' H 1 2.640 0.005 . . . . . A 3 DG H2' . 17746 1 18 . 1 1 3 3 DG H2'' H 1 2.740 0.005 . 2 . . . A 3 DG H2'' . 17746 1 19 . 1 1 3 3 DG H3' H 1 5.014 0.005 . . . . . A 3 DG H3' . 17746 1 20 . 1 1 3 3 DG H4' H 1 4.398 0.005 . . . . . A 3 DG H4' . 17746 1 21 . 1 1 3 3 DG H8 H 1 7.908 0.005 . 1 . . . A 3 DG H8 . 17746 1 22 . 1 1 4 4 DC H1' H 1 6.121 0.005 . . . . . A 4 DC H1' . 17746 1 23 . 1 1 4 4 DC H2' H 1 2.224 0.005 . . . . . A 4 DC H2' . 17746 1 24 . 1 1 4 4 DC H2'' H 1 3.440 0.005 . 2 . . . A 4 DC H2'' . 17746 1 25 . 1 1 4 4 DC H3' H 1 5.014 0.005 . . . . . A 4 DC H3' . 17746 1 26 . 1 1 4 4 DC H4' H 1 4.395 0.005 . . . . . A 4 DC H4' . 17746 1 27 . 1 1 4 4 DC H5 H 1 5.432 0.005 . 1 . . . A 4 DC H5 . 17746 1 28 . 1 1 4 4 DC H6 H 1 7.551 0.005 . 1 . . . A 4 DC H6 . 17746 1 29 . 1 1 5 5 2LF H1' H 1 6.140 0.005 . . . . . A 5 2LF H1* . 17746 1 30 . 1 1 5 5 2LF H2' H 1 2.550 0.005 . . . . . A 5 2LF H2* . 17746 1 31 . 1 1 5 5 2LF H'2' H 1 2.269 0.005 . . . . . A 5 2LF H2* . 17746 1 32 . 1 1 5 5 2LF H3' H 1 4.865 0.005 . . . . . A 5 2LF H3* . 17746 1 33 . 1 1 5 5 2LF H4' H 1 5.123 0.005 . . . . . A 5 2LF H4* . 17746 1 34 . 1 1 5 5 2LF H5' H 1 5.559 0.005 . . . . . A 5 2LF H5* . 17746 1 35 . 1 1 6 6 DT H1' H 1 6.078 0.005 . . . . . A 6 DT H1' . 17746 1 36 . 1 1 6 6 DT H2' H 1 2.311 0.005 . . . . . A 6 DT H2' . 17746 1 37 . 1 1 6 6 DT H2'' H 1 2.711 0.005 . 2 . . . A 6 DT H2'' . 17746 1 38 . 1 1 6 6 DT H3' H 1 4.912 0.005 . . . . . A 6 DT H3' . 17746 1 39 . 1 1 6 6 DT H4' H 1 4.357 0.005 . . . . . A 6 DT H4' . 17746 1 40 . 1 1 6 6 DT H6 H 1 7.544 0.005 . 1 . . . A 6 DT H6 . 17746 1 41 . 1 1 6 6 DT H71 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 42 . 1 1 6 6 DT H72 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 43 . 1 1 6 6 DT H73 H 1 1.812 0.005 . . . . . A 6 DT H7 . 17746 1 44 . 1 1 7 7 DG H1' H 1 6.004 0.005 . . . . . A 7 DG H1' . 17746 1 45 . 1 1 7 7 DG H2' H 1 2.559 0.005 . . . . . A 7 DG H2'' . 17746 1 46 . 1 1 7 7 DG H2'' H 1 2.816 0.005 . 2 . . . A 7 DG H2'' . 17746 1 47 . 1 1 7 7 DG H3' H 1 4.942 0.005 . . . . . A 7 DG H3' . 17746 1 48 . 1 1 7 7 DG H4' H 1 4.380 0.005 . . . . . A 7 DG H4' . 17746 1 49 . 1 1 7 7 DG H8 H 1 7.781 0.005 . 1 . . . A 7 DG H8 . 17746 1 50 . 1 1 8 8 DT H1' H 1 6.029 0.005 . . . . . A 8 DT H1' . 17746 1 51 . 1 1 8 8 DT H2' H 1 2.154 0.005 . . . . . A 8 DT H2' . 17746 1 52 . 1 1 8 8 DT H2'' H 1 2.607 0.005 . 2 . . . A 8 DT H2'' . 17746 1 53 . 1 1 8 8 DT H3' H 1 4.892 0.005 . . . . . A 8 DT H3' . 17746 1 54 . 1 1 8 8 DT H4' H 1 4.275 0.005 . . . . . A 8 DT H4' . 17746 1 55 . 1 1 8 8 DT H6 H 1 7.262 0.005 . 1 . . . A 8 DT H6 . 17746 1 56 . 1 1 8 8 DT H71 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 57 . 1 1 8 8 DT H72 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 58 . 1 1 8 8 DT H73 H 1 1.340 0.005 . . . . . A 8 DT H7 . 17746 1 59 . 1 1 9 9 DT H1' H 1 6.164 0.005 . . . . . A 9 DT H1' . 17746 1 60 . 1 1 9 9 DT H2' H 1 2.187 0.005 . . . . . A 9 DT H2' . 17746 1 61 . 1 1 9 9 DT H2'' H 1 2.629 0.005 . 2 . . . A 9 DT H2'' . 17746 1 62 . 1 1 9 9 DT H3' H 1 4.923 0.005 . . . . . A 9 DT H3' . 17746 1 63 . 1 1 9 9 DT H6 H 1 7.469 0.005 . 1 . . . A 9 DT H6 . 17746 1 64 . 1 1 9 9 DT H71 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 65 . 1 1 9 9 DT H72 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 66 . 1 1 9 9 DT H73 H 1 1.629 0.005 . . . . . A 9 DT H7 . 17746 1 67 . 1 1 10 10 DT H1' H 1 5.884 0.005 . . . . . A 10 DT H1' . 17746 1 68 . 1 1 10 10 DT H2' H 1 2.018 0.005 . . . . . A 10 DT H2' . 17746 1 69 . 1 1 10 10 DT H2'' H 1 2.414 0.005 . 2 . . . A 10 DT H2'' . 17746 1 70 . 1 1 10 10 DT H3' H 1 4.933 0.005 . . . . . A 10 DT H3' . 17746 1 71 . 1 1 10 10 DT H6 H 1 7.332 0.005 . 1 . . . A 10 DT H6 . 17746 1 72 . 1 1 10 10 DT H71 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 73 . 1 1 10 10 DT H72 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 74 . 1 1 10 10 DT H73 H 1 1.740 0.005 . 1 . . . A 10 DT H7 . 17746 1 75 . 1 1 11 11 DG H1' H 1 6.106 0.005 . . . . . A 11 DG H1' . 17746 1 76 . 1 1 11 11 DG H2'' H 1 2.748 0.005 . . . . . A 11 DG H2'' . 17746 1 77 . 1 1 11 11 DG H3' H 1 5.038 0.005 . . . . . A 11 DG H3' . 17746 1 78 . 1 1 11 11 DG H4' H 1 4.440 0.005 . . . . . A 11 DG H4' . 17746 1 79 . 1 1 11 11 DG H8 H 1 8.008 0.005 . 1 . . . A 11 DG H8 . 17746 1 80 . 1 1 12 12 DT H1' H 1 6.284 0.005 . . . . . A 12 DT H1' . 17746 1 81 . 1 1 12 12 DT H2' H 1 2.291 0.005 . . . . . A 12 DT H2' . 17746 1 82 . 1 1 12 12 DT H3' H 1 4.580 0.005 . . . . . A 12 DT H3' . 17746 1 83 . 1 1 12 12 DT H4' H 1 4.127 0.005 . . . . . A 12 DT H4' . 17746 1 84 . 1 1 12 12 DT H6 H 1 7.468 0.005 . 1 . . . A 12 DT H6 . 17746 1 85 . 1 1 12 12 DT H71 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 86 . 1 1 12 12 DT H72 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 87 . 1 1 12 12 DT H73 H 1 1.672 0.005 . . . . . A 12 DT H7 . 17746 1 88 . 1 1 13 13 DA H1' H 1 6.205 0.005 . . . . . A 13 A H1' . 17746 1 89 . 1 1 13 13 DA H2' H 1 2.616 0.005 . . . . . A 13 A H2' . 17746 1 90 . 1 1 13 13 DA H2'' H 1 2.777 0.005 . 2 . . . A 13 A H2'' . 17746 1 91 . 1 1 13 13 DA H3' H 1 4.854 0.005 . . . . . A 13 A H3' . 17746 1 92 . 1 1 13 13 DA H4' H 1 4.264 0.005 . . . . . A 13 A H4' . 17746 1 93 . 1 1 13 13 DA H8 H 1 8.212 0.005 . 1 . . . A 13 A H8 . 17746 1 94 . 2 2 2 2 DC H1' H 1 5.168 0.005 . . . . . B 14 DC H1' . 17746 1 95 . 2 2 2 2 DC H2' H 1 2.018 0.005 . . . . . B 14 DC H2' . 17746 1 96 . 2 2 2 2 DC H2'' H 1 2.247 0.005 . 2 . . . B 14 DC H2'' . 17746 1 97 . 2 2 2 2 DC H3' H 1 4.808 0.005 . . . . . B 14 DC H3' . 17746 1 98 . 2 2 2 2 DC H5 H 1 5.522 0.005 . 1 . . . B 14 DC H5 . 17746 1 99 . 2 2 2 2 DC H6 H 1 7.430 0.005 . 1 . . . B 14 DC H6 . 17746 1 100 . 2 2 3 3 DA H1' H 1 5.797 0.005 . . . . . B 15 DA H1' . 17746 1 101 . 2 2 3 3 DA H2' H 1 2.768 0.005 . . . . . B 15 DA H2' . 17746 1 102 . 2 2 3 3 DA H2'' H 1 2.871 0.005 . 2 . . . B 15 DA H2'' . 17746 1 103 . 2 2 3 3 DA H3' H 1 5.071 0.005 . . . . . B 15 DA H3' . 17746 1 104 . 2 2 3 3 DA H4' H 1 4.396 0.005 . . . . . B 15 DA H4' . 17746 1 105 . 2 2 3 3 DA H8 H 1 8.232 0.005 . 1 . . . B 15 DA H8 . 17746 1 106 . 2 2 4 4 DA H1' H 1 5.922 0.005 . . . . . B 16 DA H1' . 17746 1 107 . 2 2 4 4 DA H2' H 1 2.685 0.005 . . . . . B 16 DA H2' . 17746 1 108 . 2 2 4 4 DA H2'' H 1 2.892 0.005 . 2 . . . B 16 DA H2'' . 17746 1 109 . 2 2 4 4 DA H3' H 1 5.093 0.005 . . . . . B 16 DA H3' . 17746 1 110 . 2 2 4 4 DA H4' H 1 4.479 0.005 . . . . . B 16 DA H4' . 17746 1 111 . 2 2 4 4 DA H8 H 1 8.145 0.005 . 1 . . . B 16 DA H8 . 17746 1 112 . 2 2 5 5 DA H1' H 1 6.092 0.005 . . . . . B 17 DA H1' . 17746 1 113 . 2 2 5 5 DA H2 H 1 7.576 0.005 . 1 . . . B 17 DA H2 . 17746 1 114 . 2 2 5 5 DA H2' H 1 2.603 0.005 . . . . . B 17 DA H2' . 17746 1 115 . 2 2 5 5 DA H2'' H 1 2.874 0.005 . 2 . . . B 17 DA H2'' . 17746 1 116 . 2 2 5 5 DA H3' H 1 5.017 0.005 . . . . . B 17 DA H3' . 17746 1 117 . 2 2 5 5 DA H4' H 1 4.482 0.005 . . . . . B 17 DA H4' . 17746 1 118 . 2 2 5 5 DA H8 H 1 8.074 0.005 . 1 . . . B 17 DA H8 . 17746 1 119 . 2 2 6 6 DC H1' H 1 5.661 0.005 . . . . . B 18 DC H1' . 17746 1 120 . 2 2 6 6 DC H2' H 1 1.994 0.005 . . . . . B 18 DC H2' . 17746 1 121 . 2 2 6 6 DC H2'' H 1 2.408 0.005 . 2 . . . B 18 DC H2'' . 17746 1 122 . 2 2 6 6 DC H5 H 1 5.181 0.005 . 1 . . . B 18 DC H5 . 17746 1 123 . 2 2 6 6 DC H6 H 1 7.174 0.005 . 1 . . . B 18 DC H6 . 17746 1 124 . 2 2 7 7 DA H1' H 1 6.119 0.005 . . . . . B 19 DA H1' . 17746 1 125 . 2 2 7 7 DA H2' H 1 2.456 0.005 . . . . . B 19 DA H2' . 17746 1 126 . 2 2 7 7 DA H2'' H 1 2.809 0.005 . 2 . . . B 19 DA H2'' . 17746 1 127 . 2 2 7 7 DA H3' H 1 4.981 0.005 . . . . . B 19 DA H3' . 17746 1 128 . 2 2 7 7 DA H4' H 1 4.319 0.005 . . . . . B 19 DA H4' . 17746 1 129 . 2 2 7 7 DA H8 H 1 7.969 0.005 . 1 . . . B 19 DA H8 . 17746 1 130 . 2 2 8 8 DC H1' H 1 5.399 0.005 . . . . . B 20 DC H1' . 17746 1 131 . 2 2 8 8 DC H2' H 1 1.993 0.005 . . . . . B 20 DC H2' . 17746 1 132 . 2 2 8 8 DC H2'' H 1 2.320 0.005 . 2 . . . B 20 DC H2'' . 17746 1 133 . 2 2 8 8 DC H3' H 1 4.809 0.005 . . . . . B 20 DC H3' . 17746 1 134 . 2 2 8 8 DC H5 H 1 5.149 0.005 . 1 . . . B 20 DC H5 . 17746 1 135 . 2 2 8 8 DC H6 H 1 7.178 0.005 . 1 . . . B 20 DC H6 . 17746 1 136 . 2 2 9 9 DG H1' H 1 5.834 0.005 . . . . . B 21 DG H1' . 17746 1 137 . 2 2 9 9 DG H2' H 1 2.520 0.005 . . . . . B 21 DG H2' . 17746 1 138 . 2 2 9 9 DG H2'' H 1 2.704 0.005 . 2 . . . B 21 DG H2'' . 17746 1 139 . 2 2 9 9 DG H3' H 1 4.925 0.005 . . . . . B 21 DG H3' . 17746 1 140 . 2 2 9 9 DG H4' H 1 4.296 0.005 . . . . . B 21 DG H4' . 17746 1 141 . 2 2 9 9 DG H8 H 1 7.808 0.005 . 1 . . . B 21 DG H8 . 17746 1 142 . 2 2 10 10 DC H1' H 1 5.614 0.005 . . . . . B 22 DC H1' . 17746 1 143 . 2 2 10 10 DC H2' H 1 2.057 0.005 . . . . . B 22 DC H2' . 17746 1 144 . 2 2 10 10 DC H2'' H 1 2.394 0.005 . 2 . . . B 22 DC H2'' . 17746 1 145 . 2 2 10 10 DC H3' H 1 4.848 0.005 . . . . . B 22 DC H3' . 17746 1 146 . 2 2 10 10 DC H5 H 1 5.365 0.005 . 1 . . . B 22 DC H5 . 17746 1 147 . 2 2 10 10 DC H6 H 1 7.335 0.005 . 1 . . . B 22 DC H6 . 17746 1 148 . 2 2 11 11 DA H1' H 1 6.283 0.005 . . . . . B 23 DA H1' . 17746 1 149 . 2 2 11 11 DA H2' H 1 2.692 0.005 . . . . . B 23 DA H2' . 17746 1 150 . 2 2 11 11 DA H2'' H 1 2.895 0.005 . 2 . . . B 23 DA H2'' . 17746 1 151 . 2 2 11 11 DA H3' H 1 5.027 0.005 . . . . . B 23 DA H3' . 17746 1 152 . 2 2 11 11 DA H4' H 1 4.413 0.005 . . . . . B 23 DA H4' . 17746 1 153 . 2 2 11 11 DA H8 H 1 8.268 0.005 . 1 . . . B 23 DA H8 . 17746 1 154 . 2 2 12 12 DC H1' H 1 6.136 0.005 . . . . . B 24 DC H1' . 17746 1 155 . 2 2 12 12 DC H2' H 1 2.133 0.005 . . . . . B 24 DC H2' . 17746 1 156 . 2 2 12 12 DC H2'' H 1 2.169 0.005 . 2 . . . B 24 DC H2'' . 17746 1 157 . 2 2 12 12 DC H3' H 1 4.505 0.005 . . . . . B 24 DC H3' . 17746 1 158 . 2 2 12 12 DC H4' H 1 4.054 0.005 . . . . . B 24 DC H4' . 17746 1 159 . 2 2 12 12 DC H5 H 1 5.445 0.005 . 1 . . . B 24 DC H5 . 17746 1 160 . 2 2 12 12 DC H6 H 1 7.419 0.005 . 1 . . . B 24 DC H6 . 17746 1 stop_ save_