################################### # 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 18639 _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' . . . 18639 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' . 18639 1 2 . 1 1 1 1 DC H2' H 1 1.978 . . 1 . . . B 1 DC H2' . 18639 1 3 . 1 1 1 1 DC H2'' H 1 2.386 . . 1 . . . B 1 DC H2'' . 18639 1 4 . 1 1 1 1 DC H3' H 1 4.657 . . 1 . . . B 1 DC H3' . 18639 1 5 . 1 1 1 1 DC H4' H 1 4.027 . . 1 . . . B 1 DC H4' . 18639 1 6 . 1 1 1 1 DC H5 H 1 5.846 . . 1 . . . B 1 DC H5 . 18639 1 7 . 1 1 1 1 DC H6 H 1 7.586 . . 1 . . . B 1 DC H6 . 18639 1 8 . 1 1 2 2 DG H1' H 1 5.945 . . 1 . . . B 2 DG H1' . 18639 1 9 . 1 1 2 2 DG H2' H 1 2.639 . . 1 . . . B 2 DG H2' . 18639 1 10 . 1 1 2 2 DG H2'' H 1 2.756 . . 1 . . . B 2 DG H2'' . 18639 1 11 . 1 1 2 2 DG H3' H 1 4.935 . . 1 . . . B 2 DG H3' . 18639 1 12 . 1 1 2 2 DG H4' H 1 4.325 . . 1 . . . B 2 DG H4' . 18639 1 13 . 1 1 2 2 DG H5' H 1 3.978 . . 1 . . . B 2 DG H5' . 18639 1 14 . 1 1 2 2 DG H8 H 1 7.934 . . 1 . . . B 2 DG H8 . 18639 1 15 . 1 1 3 3 DT H1' H 1 5.726 . . 1 . . . B 3 DT H1' . 18639 1 16 . 1 1 3 3 DT H2' H 1 2.108 . . 1 . . . B 3 DT H2' . 18639 1 17 . 1 1 3 3 DT H2'' H 1 2.469 . . 1 . . . B 3 DT H2'' . 18639 1 18 . 1 1 3 3 DT H3' H 1 4.852 . . 1 . . . B 3 DT H3' . 18639 1 19 . 1 1 3 3 DT H4' H 1 4.851 . . 1 . . . B 3 DT H4' . 18639 1 20 . 1 1 3 3 DT H6 H 1 7.226 . . 1 . . . B 3 DT H6 . 18639 1 21 . 1 1 3 3 DT H71 H 1 1.480 . . 1 . . . B 3 DT H71 . 18639 1 22 . 1 1 3 3 DT H72 H 1 1.480 . . 1 . . . B 3 DT H72 . 18639 1 23 . 1 1 3 3 DT H73 H 1 1.480 . . 1 . . . B 3 DT H73 . 18639 1 24 . 1 1 4 4 DA H1' H 1 6.211 . . 1 . . . B 4 DA H1' . 18639 1 25 . 1 1 4 4 DA H2 H 1 7.421 . . 1 . . . B 4 DA H2 . 18639 1 26 . 1 1 4 4 DA H2' H 1 2.643 . . 1 . . . B 4 DA H2' . 18639 1 27 . 1 1 4 4 DA H2'' H 1 2.861 . . 1 . . . B 4 DA H2'' . 18639 1 28 . 1 1 4 4 DA H3' H 1 4.968 . . 1 . . . B 4 DA H3' . 18639 1 29 . 1 1 4 4 DA H4' H 1 4.398 . . 1 . . . B 4 DA H4' . 18639 1 30 . 1 1 4 4 DA H8 H 1 8.218 . . 1 . . . B 4 DA H8 . 18639 1 31 . 1 1 5 5 DC H1' H 1 5.891 . . 1 . . . B 5 DC H1' . 18639 1 32 . 1 1 5 5 DC H2' H 1 1.997 . . 1 . . . B 5 DC H2' . 18639 1 33 . 1 1 5 5 DC H2'' H 1 2.295 . . 1 . . . B 5 DC H2'' . 18639 1 34 . 1 1 5 5 DC H3' H 1 4.761 . . 1 . . . B 5 DC H3' . 18639 1 35 . 1 1 5 5 DC H5 H 1 5.195 . . 1 . . . B 5 DC H5 . 18639 1 36 . 1 1 5 5 DC H6 H 1 7.269 . . 1 . . . B 5 DC H6 . 18639 1 37 . 1 1 6 6 LWM H1' H 1 3.834 . . 1 . . . B 6 LWM H1' . 18639 1 38 . 1 1 6 6 LWM H2' H 1 1.722 . . 1 . . . B 6 LWM H2' . 18639 1 39 . 1 1 6 6 LWM H2'' H 1 1.896 . . 1 . . . B 6 LWM H2'' . 18639 1 40 . 1 1 6 6 LWM H3 H 1 4.405 . . 1 . . . B 6 LWM H3 . 18639 1 41 . 1 1 6 6 LWM H4' H 1 2.167 . . 1 . . . B 6 LWM H4' . 18639 1 42 . 1 1 6 6 LWM H6' H 1 0.960 . . 1 . . . B 6 LWM H6' . 18639 1 43 . 1 1 6 6 LWM H6'' H 1 2.066 . . 1 . . . B 6 LWM H6'' . 18639 1 44 . 1 1 6 6 LWM HN9 H 1 7.211 . . 1 . . . B 6 LWM HN9 . 18639 1 45 . 1 1 7 7 DC H1' H 1 5.858 . . 1 . . . B 7 DC H1' . 18639 1 46 . 1 1 7 7 DC H2' H 1 2.134 . . 1 . . . B 7 DC H2' . 18639 1 47 . 1 1 7 7 DC H2'' H 1 2.499 . . 1 . . . B 7 DC H2'' . 18639 1 48 . 1 1 7 7 DC H3' H 1 4.853 . . 1 . . . B 7 DC H3' . 18639 1 49 . 1 1 7 7 DC H5 H 1 5.695 . . 1 . . . B 7 DC H5 . 18639 1 50 . 1 1 7 7 DC H6 H 1 7.542 . . 1 . . . B 7 DC H6 . 18639 1 51 . 1 1 8 8 DA H1' H 1 6.198 . . 1 . . . B 8 DA H1' . 18639 1 52 . 1 1 8 8 DA H2' H 1 2.641 . . 1 . . . B 8 DA H2' . 18639 1 53 . 1 1 8 8 DA H2'' H 1 2.901 . . 1 . . . B 8 DA H2'' . 18639 1 54 . 1 1 8 8 DA H3' H 1 4.970 . . 1 . . . B 8 DA H3' . 18639 1 55 . 1 1 8 8 DA H4' H 1 4.351 . . 1 . . . B 8 DA H4' . 18639 1 56 . 1 1 8 8 DA H8 H 1 8.255 . . 1 . . . B 8 DA H8 . 18639 1 57 . 1 1 9 9 DT H1' H 1 5.723 . . 1 . . . B 9 DT H1' . 18639 1 58 . 1 1 9 9 DT H2' H 1 1.940 . . 1 . . . B 9 DT H2' . 18639 1 59 . 1 1 9 9 DT H2'' H 1 2.324 . . 1 . . . B 9 DT H2'' . 18639 1 60 . 1 1 9 9 DT H3' H 1 4.824 . . 1 . . . B 9 DT H3' . 18639 1 61 . 1 1 9 9 DT H6 H 1 7.072 . . 1 . . . B 9 DT H6 . 18639 1 62 . 1 1 9 9 DT H71 H 1 1.369 . . 1 . . . B 9 DT H71 . 18639 1 63 . 1 1 9 9 DT H72 H 1 1.369 . . 1 . . . B 9 DT H72 . 18639 1 64 . 1 1 9 9 DT H73 H 1 1.369 . . 1 . . . B 9 DT H73 . 18639 1 65 . 1 1 10 10 DG H1' H 1 5.882 . . 1 . . . B 10 DG H1' . 18639 1 66 . 1 1 10 10 DG H2' H 1 2.547 . . 1 . . . B 10 DG H2' . 18639 1 67 . 1 1 10 10 DG H2'' H 1 2.648 . . 1 . . . B 10 DG H2'' . 18639 1 68 . 1 1 10 10 DG H3' H 1 4.924 . . 1 . . . B 10 DG H3' . 18639 1 69 . 1 1 10 10 DG H4' H 1 4.315 . . 1 . . . B 10 DG H4' . 18639 1 70 . 1 1 10 10 DG H8 H 1 7.807 . . 1 . . . B 10 DG H8 . 18639 1 71 . 1 1 11 11 DC H1' H 1 6.128 . . 1 . . . B 11 DC H1' . 18639 1 72 . 1 1 11 11 DC H2' H 1 2.128 . . 1 . . . B 11 DC H2' . 18639 1 73 . 1 1 11 11 DC H2'' H 1 2.158 . . 1 . . . B 11 DC H2'' . 18639 1 74 . 1 1 11 11 DC H3' H 1 4.443 . . 1 . . . B 11 DC H3' . 18639 1 75 . 1 1 11 11 DC H4' H 1 4.008 . . 1 . . . B 11 DC H4' . 18639 1 76 . 1 1 11 11 DC H5 H 1 5.331 . . 1 . . . B 11 DC H5 . 18639 1 77 . 1 1 11 11 DC H6 H 1 7.380 . . 1 . . . B 11 DC H6 . 18639 1 78 . 2 2 1 1 DG H1' H 1 5.924 . . 1 . . . . 12 GUA H1' . 18639 1 79 . 2 2 1 1 DG H2' H 1 2.562 . . 1 . . . . 12 GUA H2' . 18639 1 80 . 2 2 1 1 DG H2'' H 1 2.742 . . 1 . . . . 12 GUA H2'' . 18639 1 81 . 2 2 1 1 DG H3' H 1 4.797 . . 1 . . . . 12 GUA H3' . 18639 1 82 . 2 2 1 1 DG H4' H 1 4.197 . . 1 . . . . 12 GUA H4' . 18639 1 83 . 2 2 1 1 DG H8 H 1 7.892 . . 1 . . . . 12 GUA H8 . 18639 1 84 . 2 2 2 2 DC H1' H 1 5.655 . . 1 . . . . 13 CYT H1' . 18639 1 85 . 2 2 2 2 DC H2' H 1 2.119 . . 1 . . . . 13 CYT H2' . 18639 1 86 . 2 2 2 2 DC H2'' H 1 2.442 . . 1 . . . . 13 CYT H2'' . 18639 1 87 . 2 2 2 2 DC H3' H 1 4.848 . . 1 . . . . 13 CYT H3' . 18639 1 88 . 2 2 2 2 DC H4' H 1 4.172 . . 1 . . . . 13 CYT H4' . 18639 1 89 . 2 2 2 2 DC H5 H 1 5.385 . . 1 . . . . 13 CYT H5 . 18639 1 90 . 2 2 2 2 DC H6 H 1 7.422 . . 1 . . . . 13 CYT H6 . 18639 1 91 . 2 2 3 3 DA H1' H 1 6.243 . . 1 . . . . 14 ADE H1' . 18639 1 92 . 2 2 3 3 DA H2 H 1 7.680 . . 1 . . . . 14 ADE H2 . 18639 1 93 . 2 2 3 3 DA H2' H 1 2.664 . . 1 . . . . 14 ADE H2' . 18639 1 94 . 2 2 3 3 DA H2'' H 1 2.915 . . 1 . . . . 14 ADE H2'' . 18639 1 95 . 2 2 3 3 DA H3' H 1 4.994 . . 1 . . . . 14 ADE H3' . 18639 1 96 . 2 2 3 3 DA H4' H 1 4.392 . . 1 . . . . 14 ADE H4' . 18639 1 97 . 2 2 3 3 DA H8 H 1 8.295 . . 1 . . . . 14 ADE H8 . 18639 1 98 . 2 2 4 4 DT H1' H 1 5.678 . . 1 . . . . 15 THY H1' . 18639 1 99 . 2 2 4 4 DT H2' H 1 1.983 . . 1 . . . . 15 THY H2' . 18639 1 100 . 2 2 4 4 DT H2'' H 1 2.353 . . 1 . . . . 15 THY H2'' . 18639 1 101 . 2 2 4 4 DT H3' H 1 4.810 . . 1 . . . . 15 THY H3' . 18639 1 102 . 2 2 4 4 DT H6 H 1 7.052 . . 1 . . . . 15 THY H6 . 18639 1 103 . 2 2 4 4 DT H71 H 1 1.423 . . 1 . . . . 15 THY H71 . 18639 1 104 . 2 2 4 4 DT H72 H 1 1.423 . . 1 . . . . 15 THY H72 . 18639 1 105 . 2 2 4 4 DT H73 H 1 1.423 . . 1 . . . . 15 THY H73 . 18639 1 106 . 2 2 5 5 DG H1' H 1 5.869 . . 1 . . . . 16 GUA H1' . 18639 1 107 . 2 2 5 5 DG H2' H 1 2.523 . . 1 . . . . 16 GUA H2' . 18639 1 108 . 2 2 5 5 DG H2'' H 1 2.672 . . 1 . . . . 16 GUA H2'' . 18639 1 109 . 2 2 5 5 DG H3' H 1 4.876 . . 1 . . . . 16 GUA H3' . 18639 1 110 . 2 2 5 5 DG H4' H 1 4.329 . . 1 . . . . 16 GUA H4' . 18639 1 111 . 2 2 5 5 DG H8 H 1 7.690 . . 1 . . . . 16 GUA H8 . 18639 1 112 . 2 2 6 6 DC H1' H 1 5.676 . . 1 . . . . 17 CYT H1' . 18639 1 113 . 2 2 6 6 DC H2' H 1 2.103 . . 1 . . . . 17 CYT H2' . 18639 1 114 . 2 2 6 6 DC H2'' H 1 2.404 . . 1 . . . . 17 CYT H2'' . 18639 1 115 . 2 2 6 6 DC H3' H 1 4.713 . . 1 . . . . 17 CYT H3' . 18639 1 116 . 2 2 6 6 DC H5 H 1 5.283 . . 1 . . . . 17 CYT H5 . 18639 1 117 . 2 2 6 6 DC H6 H 1 7.241 . . 1 . . . . 17 CYT H6 . 18639 1 118 . 2 2 7 7 DG H1' H 1 5.862 . . 1 . . . . 18 GUA H1' . 18639 1 119 . 2 2 7 7 DG H2' H 1 2.490 . . 1 . . . . 18 GUA H2' . 18639 1 120 . 2 2 7 7 DG H2'' H 1 2.662 . . 1 . . . . 18 GUA H2'' . 18639 1 121 . 2 2 7 7 DG H3' H 1 4.772 . . 1 . . . . 18 GUA H3' . 18639 1 122 . 2 2 7 7 DG H4' H 1 4.269 . . 1 . . . . 18 GUA H4' . 18639 1 123 . 2 2 7 7 DG H8 H 1 7.576 . . 1 . . . . 18 GUA H8 . 18639 1 124 . 2 2 8 8 DT H1' H 1 5.786 . . 1 . . . . 19 THY H1' . 18639 1 125 . 2 2 8 8 DT H2' H 1 2.110 . . 1 . . . . 19 THY H2' . 18639 1 126 . 2 2 8 8 DT H2'' H 1 2.478 . . 1 . . . . 19 THY H2'' . 18639 1 127 . 2 2 8 8 DT H3' H 1 4.859 . . 1 . . . . 19 THY H3' . 18639 1 128 . 2 2 8 8 DT H6 H 1 7.298 . . 1 . . . . 19 THY H6 . 18639 1 129 . 2 2 8 8 DT H71 H 1 1.316 . . 1 . . . . 19 THY H71 . 18639 1 130 . 2 2 8 8 DT H72 H 1 1.316 . . 1 . . . . 19 THY H72 . 18639 1 131 . 2 2 8 8 DT H73 H 1 1.316 . . 1 . . . . 19 THY H73 . 18639 1 132 . 2 2 9 9 DA H1' H 1 6.169 . . 1 . . . . 20 ADE H1' . 18639 1 133 . 2 2 9 9 DA H2 H 1 7.493 . . 1 . . . . 20 ADE H2 . 18639 1 134 . 2 2 9 9 DA H2' H 1 2.627 . . 1 . . . . 20 ADE H2' . 18639 1 135 . 2 2 9 9 DA H2'' H 1 2.807 . . 1 . . . . 20 ADE H2'' . 18639 1 136 . 2 2 9 9 DA H3' H 1 4.983 . . 1 . . . . 20 ADE H3' . 18639 1 137 . 2 2 9 9 DA H4' H 1 4.367 . . 1 . . . . 20 ADE H4' . 18639 1 138 . 2 2 9 9 DA H8 H 1 8.230 . . 1 . . . . 20 ADE H8 . 18639 1 139 . 2 2 10 10 DC H1' H 1 5.630 . . 1 . . . . 21 CYT H1' . 18639 1 140 . 2 2 10 10 DC H2' H 1 1.827 . . 1 . . . . 21 CYT H2' . 18639 1 141 . 2 2 10 10 DC H2'' H 1 2.244 . . 1 . . . . 21 CYT H2'' . 18639 1 142 . 2 2 10 10 DC H3' H 1 4.746 . . 1 . . . . 21 CYT H3' . 18639 1 143 . 2 2 10 10 DC H5 H 1 5.294 . . 1 . . . . 21 CYT H5 . 18639 1 144 . 2 2 10 10 DC H6 H 1 7.241 . . 1 . . . . 21 CYT H6 . 18639 1 145 . 2 2 11 11 DG H1' H 1 6.093 . . 1 . . . . 22 GUA H1' . 18639 1 146 . 2 2 11 11 DG H2' H 1 2.541 . . 1 . . . . 22 GUA H2' . 18639 1 147 . 2 2 11 11 DG H2'' H 1 2.320 . . 1 . . . . 22 GUA H2'' . 18639 1 148 . 2 2 11 11 DG H3' H 1 4.611 . . 1 . . . . 22 GUA H3' . 18639 1 149 . 2 2 11 11 DG H4' H 1 4.124 . . 1 . . . . 22 GUA H4' . 18639 1 150 . 2 2 11 11 DG H8 H 1 7.844 . . 1 . . . . 22 GUA H8 . 18639 1 stop_ save_