################################### # 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 25531 _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' . . . 25531 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 5.798 . . . . . . A 1 DC H1' . 25531 1 2 . 1 1 1 1 DC H2' H 1 2.201 . . . . . . A 1 DC H2' . 25531 1 3 . 1 1 1 1 DC H2'' H 1 2.528 . . . . . . A 1 DC H2'' . 25531 1 4 . 1 1 1 1 DC H3' H 1 4.585 . . . . . . A 1 DC H3' . 25531 1 5 . 1 1 1 1 DC H5 H 1 5.882 . . . . . . A 1 DC H5 . 25531 1 6 . 1 1 1 1 DC H6 H 1 7.853 . . . . . . A 1 DC H6 . 25531 1 7 . 1 1 2 2 DT H1' H 1 6.112 . . . . . . A 2 DT H1' . 25531 1 8 . 1 1 2 2 DT H2' H 1 2.345 . . . . . . A 2 DT H2' . 25531 1 9 . 1 1 2 2 DT H2'' H 1 2.303 . . . . . . A 2 DT H2'' . 25531 1 10 . 1 1 2 2 DT H3' H 1 4.947 . . . . . . A 2 DT H3' . 25531 1 11 . 1 1 2 2 DT H4' H 1 4.139 . . . . . . A 2 DT H4' . 25531 1 12 . 1 1 2 2 DT H5' H 1 4.317 . . . . . . A 2 DT H5' . 25531 1 13 . 1 1 2 2 DT H5'' H 1 4.253 . . . . . . A 2 DT H5'' . 25531 1 14 . 1 1 2 2 DT H6 H 1 7.575 . . . . . . A 2 DT H6 . 25531 1 15 . 1 1 2 2 DT H71 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 16 . 1 1 2 2 DT H72 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 17 . 1 1 2 2 DT H73 H 1 1.626 . . . . . . A 2 DT H7 . 25531 1 18 . 1 1 3 3 DC H1' H 1 5.698 . . . . . . A 3 DC H1' . 25531 1 19 . 1 1 3 3 DC H2' H 1 2.008 . . . . . . A 3 DC H2' . 25531 1 20 . 1 1 3 3 DC H2'' H 1 2.066 . . . . . . A 3 DC H2'' . 25531 1 21 . 1 1 3 3 DC H3' H 1 4.946 . . . . . . A 3 DC H3' . 25531 1 22 . 1 1 3 3 DC H5 H 1 5.526 . . . . . . A 3 DC H5 . 25531 1 23 . 1 1 3 3 DC H6 H 1 7.332 . . . . . . A 3 DC H6 . 25531 1 24 . 1 1 4 4 IQG H4a H 1 8.569 . . . . . . . 4 NIQ H4a . 25531 1 25 . 1 1 4 4 IQG H1' H 1 5.857 . . . . . . . 4 DG H1' . 25531 1 26 . 1 1 4 4 IQG H7a H 1 8.112 . . . . . . . 4 NIQ H7a . 25531 1 27 . 1 1 4 4 IQG H2'1 H 1 2.719 . . . . . . . 4 DG H2' . 25531 1 28 . 1 1 4 4 IQG H2'2 H 1 2.916 . . . . . . . 4 DG H2' . 25531 1 29 . 1 1 4 4 IQG H8a H 1 6.877 . . . . . . . 4 NIQ H8a . 25531 1 30 . 1 1 4 4 IQG H2' H 1 2.669 . . . . . . . 4 DG H2'' . 25531 1 31 . 1 1 4 4 IQG H2'' H 1 2.770 . . . . . . . 4 DG H2'' . 25531 1 32 . 1 1 4 4 IQG H9a H 1 7.744 . . . . . . . 4 NIQ H9a . 25531 1 33 . 1 1 4 4 IQG H3' H 1 4.939 . . . . . . . 4 DG H3' . 25531 1 34 . 1 1 4 4 IQG H3'a H 1 5.122 . . . . . . . 4 DG H3' . 25531 1 35 . 1 1 4 4 IQG M15 H 1 3.223 . . . . . . . 4 NIQ M15 . 25531 1 36 . 1 1 4 4 IQG H8 H 1 7.990 . . . . . . . 4 DG H8 . 25531 1 37 . 1 1 4 4 IQG H8b H 1 8.302 . . . . . . . 4 DG H8 . 25531 1 38 . 1 1 5 5 DG H1' H 1 5.751 . . . . . . A 5 DG H1' . 25531 1 39 . 1 1 5 5 DG H2' H 1 2.456 . . . . . . A 5 DG H2' . 25531 1 40 . 1 1 5 5 DG H2'' H 1 2.609 . . . . . . A 5 DG H2'' . 25531 1 41 . 1 1 5 5 DG H3' H 1 4.921 . . . . . . A 5 DG H3' . 25531 1 42 . 1 1 5 5 DG H8 H 1 7.771 . . . . . . A 5 DG H8 . 25531 1 43 . 1 1 6 6 DC H1' H 1 5.692 . . . . . . A 6 DC H1' . 25531 1 44 . 1 1 6 6 DC H2' H 1 1.695 . . . . . . A 6 DC H2' . 25531 1 45 . 1 1 6 6 DC H2'' H 1 2.265 . . . . . . A 6 DC H2'' . 25531 1 46 . 1 1 6 6 DC H3' H 1 4.702 . . . . . . A 6 DC H3' . 25531 1 47 . 1 1 6 6 DC H5 H 1 5.060 . . . . . . A 6 DC H5 . 25531 1 48 . 1 1 6 6 DC H6 H 1 7.039 . . . . . . A 6 DC H6 . 25531 1 49 . 1 1 7 7 DG H1' H 1 5.915 . . . . . . A 7 DG H1' . 25531 1 50 . 1 1 7 7 DG H2' H 1 2.607 . . . . . . A 7 DG H2' . 25531 1 51 . 1 1 7 7 DG H2'' H 1 2.614 . . . . . . A 7 DG H2'' . 25531 1 52 . 1 1 7 7 DG H3' H 1 4.972 . . . . . . A 7 DG H3' . 25531 1 53 . 1 1 7 7 DG H8 H 1 7.961 . . . . . . A 7 DG H8 . 25531 1 54 . 1 1 8 8 DC H1' H 1 5.729 . . . . . . A 8 DC H1' . 25531 1 55 . 1 1 8 8 DC H2' H 1 2.132 . . . . . . A 8 DC H2' . 25531 1 56 . 1 1 8 8 DC H2'' H 1 2.184 . . . . . . A 8 DC H2'' . 25531 1 57 . 1 1 8 8 DC H3' H 1 4.825 . . . . . . A 8 DC H3' . 25531 1 58 . 1 1 8 8 DC H5 H 1 5.180 . . . . . . A 8 DC H5 . 25531 1 59 . 1 1 8 8 DC H6 H 1 7.375 . . . . . . A 8 DC H6 . 25531 1 60 . 1 1 9 9 DC H1' H 1 5.296 . . . . . . A 9 DC H1' . 25531 1 61 . 1 1 9 9 DC H2' H 1 2.204 . . . . . . A 9 DC H2' . 25531 1 62 . 1 1 9 9 DC H2'' H 1 2.115 . . . . . . A 9 DC H2'' . 25531 1 63 . 1 1 9 9 DC H3' H 1 4.724 . . . . . . A 9 DC H3' . 25531 1 64 . 1 1 9 9 DC H5 H 1 5.451 . . . . . . A 9 DC H5 . 25531 1 65 . 1 1 9 9 DC H6 H 1 7.384 . . . . . . A 9 DC H6 . 25531 1 66 . 1 1 10 10 DA H1' H 1 6.229 . . . . . . A 10 DA H1' . 25531 1 67 . 1 1 10 10 DA H2 H 1 7.781 . . . . . . A 10 DA H2 . 25531 1 68 . 1 1 10 10 DA H2' H 1 2.663 . . . . . . A 10 DA H2' . 25531 1 69 . 1 1 10 10 DA H2'' H 1 2.884 . . . . . . A 10 DA H2'' . 25531 1 70 . 1 1 10 10 DA H3' H 1 4.989 . . . . . . A 10 DA H3' . 25531 1 71 . 1 1 10 10 DA H8 H 1 8.266 . . . . . . A 10 DA H8 . 25531 1 72 . 1 1 11 11 DT H1' H 1 5.928 . . . . . . A 11 DT H1' . 25531 1 73 . 1 1 11 11 DT H2' H 1 2.206 . . . . . . A 11 DT H2' . 25531 1 74 . 1 1 11 11 DT H2'' H 1 2.092 . . . . . . A 11 DT H2'' . 25531 1 75 . 1 1 11 11 DT H3' H 1 4.822 . . . . . . A 11 DT H3' . 25531 1 76 . 1 1 11 11 DT H6 H 1 7.136 . . . . . . A 11 DT H6 . 25531 1 77 . 1 1 11 11 DT H71 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 78 . 1 1 11 11 DT H72 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 79 . 1 1 11 11 DT H73 H 1 1.411 . . . . . . A 11 DT H7 . 25531 1 80 . 1 1 12 12 DC H1' H 1 6.204 . . . . . . A 12 DC H1' . 25531 1 81 . 1 1 12 12 DC H2' H 1 2.181 . . . . . . A 12 DC H2' . 25531 1 82 . 1 1 12 12 DC H2'' H 1 2.213 . . . . . . A 12 DC H2'' . 25531 1 83 . 1 1 12 12 DC H3' H 1 4.501 . . . . . . A 12 DC H3' . 25531 1 84 . 1 1 12 12 DC H5 H 1 5.677 . . . . . . A 12 DC H5 . 25531 1 85 . 1 1 12 12 DC H6 H 1 7.522 . . . . . . A 12 DC H6 . 25531 1 86 . 2 2 1 1 DG H1' H 1 5.619 . . . . . . B 13 DG H1' . 25531 1 87 . 2 2 1 1 DG H2' H 1 2.586 . . . . . . B 13 DG H2' . 25531 1 88 . 2 2 1 1 DG H2'' H 1 2.601 . . . . . . B 13 DG H2'' . 25531 1 89 . 2 2 1 1 DG H3' H 1 4.674 . . . . . . B 13 DG H3' . 25531 1 90 . 2 2 1 1 DG H8 H 1 7.811 . . . . . . B 13 DG H8 . 25531 1 91 . 2 2 2 2 DA H1' H 1 6.273 . . . . . . B 14 DA H1' . 25531 1 92 . 2 2 2 2 DA H2 H 1 8.002 . . . . . . B 14 DA H2 . 25531 1 93 . 2 2 2 2 DA H2' H 1 2.774 . . . . . . B 14 DA H2' . 25531 1 94 . 2 2 2 2 DA H2'' H 1 2.866 . . . . . . B 14 DA H2'' . 25531 1 95 . 2 2 2 2 DA H3' H 1 5.034 . . . . . . B 14 DA H3' . 25531 1 96 . 2 2 2 2 DA H8 H 1 8.251 . . . . . . B 14 DA H8 . 25531 1 97 . 2 2 3 3 DT H1' H 1 5.614 . . . . . . B 15 DT H1' . 25531 1 98 . 2 2 3 3 DT H2' H 1 2.096 . . . . . . B 15 DT H2' . 25531 1 99 . 2 2 3 3 DT H2'' H 1 1.953 . . . . . . B 15 DT H2'' . 25531 1 100 . 2 2 3 3 DT H3' H 1 4.754 . . . . . . B 15 DT H3' . 25531 1 101 . 2 2 3 3 DT H6 H 1 7.010 . . . . . . B 15 DT H6 . 25531 1 102 . 2 2 3 3 DT H71 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 103 . 2 2 3 3 DT H72 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 104 . 2 2 3 3 DT H73 H 1 1.243 . . . . . . B 15 DT H7 . 25531 1 105 . 2 2 4 4 DG H1' H 1 5.534 . . . . . . B 16 DG H1' . 25531 1 106 . 2 2 4 4 DG H2' H 1 2.585 . . . . . . B 16 DG H2' . 25531 1 107 . 2 2 4 4 DG H2'' H 1 2.697 . . . . . . B 16 DG H2'' . 25531 1 108 . 2 2 4 4 DG H3' H 1 4.917 . . . . . . B 16 DG H3' . 25531 1 109 . 2 2 4 4 DG H8 H 1 7.705 . . . . . . B 16 DG H8 . 25531 1 110 . 2 2 5 5 DG H1' H 1 5.786 . . . . . . B 17 DG H1' . 25531 1 111 . 2 2 5 5 DG H2' H 1 2.454 . . . . . . B 17 DG H2' . 25531 1 112 . 2 2 5 5 DG H2'' H 1 2.572 . . . . . . B 17 DG H2'' . 25531 1 113 . 2 2 5 5 DG H3' H 1 4.958 . . . . . . B 17 DG H3' . 25531 1 114 . 2 2 5 5 DG H8 H 1 7.611 . . . . . . B 17 DG H8 . 25531 1 115 . 2 2 6 6 DC H1' H 1 6.015 . . . . . . B 18 DC H1' . 25531 1 116 . 2 2 6 6 DC H2' H 1 2.308 . . . . . . B 18 DC H2' . 25531 1 117 . 2 2 6 6 DC H2'' H 1 2.213 . . . . . . B 18 DC H2'' . 25531 1 118 . 2 2 6 6 DC H3' H 1 4.848 . . . . . . B 18 DC H3' . 25531 1 119 . 2 2 6 6 DC H5 H 1 5.514 . . . . . . B 18 DC H5 . 25531 1 120 . 2 2 6 6 DC H6 H 1 7.602 . . . . . . B 18 DC H6 . 25531 1 121 . 2 2 7 7 DG H1' H 1 5.641 . . . . . . B 19 DG H1' . 25531 1 122 . 2 2 7 7 DG H2' H 1 2.344 . . . . . . B 19 DG H2' . 25531 1 123 . 2 2 7 7 DG H2'' H 1 2.605 . . . . . . B 19 DG H2'' . 25531 1 124 . 2 2 7 7 DG H3' H 1 4.754 . . . . . . B 19 DG H3' . 25531 1 125 . 2 2 7 7 DG H8 H 1 7.524 . . . . . . B 19 DG H8 . 25531 1 126 . 2 2 8 8 DC H1' H 1 5.873 . . . . . . B 20 DC H1' . 25531 1 127 . 2 2 8 8 DC H2' H 1 2.203 . . . . . . B 20 DC H2' . 25531 1 128 . 2 2 8 8 DC H2'' H 1 2.242 . . . . . . B 20 DC H2'' . 25531 1 129 . 2 2 8 8 DC H3' H 1 4.833 . . . . . . B 20 DC H3' . 25531 1 130 . 2 2 8 8 DC H5 H 1 5.158 . . . . . . B 20 DC H5 . 25531 1 131 . 2 2 8 8 DC H6 H 1 7.079 . . . . . . B 20 DC H6 . 25531 1 132 . 2 2 9 9 DC H1' H 1 6.066 . . . . . . B 21 DC H1' . 25531 1 133 . 2 2 9 9 DC H2' H 1 2.275 . . . . . . B 21 DC H2' . 25531 1 134 . 2 2 9 9 DC H2'' H 1 2.197 . . . . . . B 21 DC H2'' . 25531 1 135 . 2 2 9 9 DC H3' H 1 4.892 . . . . . . B 21 DC H3' . 25531 1 136 . 2 2 9 9 DC H4' H 1 4.584 . . . . . . B 21 DC H4' . 25531 1 137 . 2 2 9 9 DC H5 H 1 5.677 . . . . . . B 21 DC H5 . 25531 1 138 . 2 2 9 9 DC H5' H 1 4.203 . . . . . . B 21 DC H5' . 25531 1 139 . 2 2 9 9 DC H5'' H 1 4.283 . . . . . . B 21 DC H5'' . 25531 1 140 . 2 2 9 9 DC H6 H 1 7.711 . . . . . . B 21 DC H6 . 25531 1 141 . 2 2 10 10 DG H1' H 1 5.236 . . . . . . B 22 DG H1' . 25531 1 142 . 2 2 10 10 DG H2' H 1 2.347 . . . . . . B 22 DG H2' . 25531 1 143 . 2 2 10 10 DG H2'' H 1 2.492 . . . . . . B 22 DG H2'' . 25531 1 144 . 2 2 10 10 DG H3' H 1 4.881 . . . . . . B 22 DG H3' . 25531 1 145 . 2 2 10 10 DG H8 H 1 7.614 . . . . . . B 22 DG H8 . 25531 1 146 . 2 2 11 11 DA H1' H 1 5.997 . . . . . . B 23 DA H1' . 25531 1 147 . 2 2 11 11 DA H2 H 1 7.827 . . . . . . B 23 DA H2 . 25531 1 148 . 2 2 11 11 DA H2' H 1 2.711 . . . . . . B 23 DA H2' . 25531 1 149 . 2 2 11 11 DA H2'' H 1 2.728 . . . . . . B 23 DA H2'' . 25531 1 150 . 2 2 11 11 DA H3' H 1 4.960 . . . . . . B 23 DA H3' . 25531 1 151 . 2 2 11 11 DA H8 H 1 7.989 . . . . . . B 23 DA H8 . 25531 1 152 . 2 2 12 12 DG H1' H 1 5.924 . . . . . . B 24 DG H1' . 25531 1 153 . 2 2 12 12 DG H2' H 1 2.201 . . . . . . B 24 DG H2' . 25531 1 154 . 2 2 12 12 DG H2'' H 1 2.345 . . . . . . B 24 DG H2'' . 25531 1 155 . 2 2 12 12 DG H3' H 1 4.576 . . . . . . B 24 DG H3' . 25531 1 156 . 2 2 12 12 DG H8 H 1 7.540 . . . . . . B 24 DG H8 . 25531 1 stop_ save_