################################### # 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 18640 _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' . . . 18640 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 0.005 . 1 . . . B 1 DC H1' . 18640 1 2 . 1 1 1 1 DC H2' H 1 1.978 0.005 . 1 . . . B 1 DC H2' . 18640 1 3 . 1 1 1 1 DC H2'' H 1 2.386 0.005 . 1 . . . B 1 DC H2'' . 18640 1 4 . 1 1 1 1 DC H3' H 1 4.657 0.005 . 1 . . . B 1 DC H3' . 18640 1 5 . 1 1 1 1 DC H4' H 1 4.027 0.005 . 1 . . . B 1 DC H4' . 18640 1 6 . 1 1 1 1 DC H5 H 1 5.846 0.005 . 1 . . . B 1 DC H5 . 18640 1 7 . 1 1 1 1 DC H6 H 1 7.586 0.005 . 1 . . . B 1 DC H6 . 18640 1 8 . 1 1 2 2 DG H1' H 1 5.945 0.005 . 1 . . . B 2 DG H1' . 18640 1 9 . 1 1 2 2 DG H2' H 1 2.639 0.005 . 1 . . . B 2 DG H2' . 18640 1 10 . 1 1 2 2 DG H2'' H 1 2.756 0.005 . 1 . . . B 2 DG H2'' . 18640 1 11 . 1 1 2 2 DG H3' H 1 4.935 0.005 . 1 . . . B 2 DG H3' . 18640 1 12 . 1 1 2 2 DG H4' H 1 4.325 0.005 . 1 . . . B 2 DG H4' . 18640 1 13 . 1 1 2 2 DG H5' H 1 3.978 0.005 . 1 . . . B 2 DG H5' . 18640 1 14 . 1 1 2 2 DG H8 H 1 7.934 0.005 . 1 . . . B 2 DG H8 . 18640 1 15 . 1 1 3 3 DT H1' H 1 5.726 0.005 . 1 . . . B 3 DT H1' . 18640 1 16 . 1 1 3 3 DT H2' H 1 2.108 0.005 . 1 . . . B 3 DT H2' . 18640 1 17 . 1 1 3 3 DT H2'' H 1 2.469 0.005 . 1 . . . B 3 DT H2'' . 18640 1 18 . 1 1 3 3 DT H3' H 1 4.852 0.005 . 1 . . . B 3 DT H3' . 18640 1 19 . 1 1 3 3 DT H4' H 1 4.851 0.005 . 1 . . . B 3 DT H4' . 18640 1 20 . 1 1 3 3 DT H6 H 1 7.226 0.005 . 1 . . . B 3 DT H6 . 18640 1 21 . 1 1 3 3 DT H71 H 1 1.480 0.005 . 1 . . . B 3 DT H71 . 18640 1 22 . 1 1 3 3 DT H72 H 1 1.480 0.005 . 1 . . . B 3 DT H72 . 18640 1 23 . 1 1 3 3 DT H73 H 1 1.480 0.005 . 1 . . . B 3 DT H73 . 18640 1 24 . 1 1 4 4 DA H1' H 1 6.211 0.005 . 1 . . . B 4 DA H1' . 18640 1 25 . 1 1 4 4 DA H2 H 1 7.421 0.005 . 1 . . . B 4 DA H2 . 18640 1 26 . 1 1 4 4 DA H2' H 1 2.643 0.005 . 1 . . . B 4 DA H2' . 18640 1 27 . 1 1 4 4 DA H2'' H 1 2.861 0.005 . 1 . . . B 4 DA H2'' . 18640 1 28 . 1 1 4 4 DA H3' H 1 4.968 0.005 . 1 . . . B 4 DA H3' . 18640 1 29 . 1 1 4 4 DA H4' H 1 4.398 0.005 . 1 . . . B 4 DA H4' . 18640 1 30 . 1 1 4 4 DA H8 H 1 8.218 0.005 . 1 . . . B 4 DA H8 . 18640 1 31 . 1 1 5 5 DC H1' H 1 5.891 0.005 . 1 . . . B 5 DC H1' . 18640 1 32 . 1 1 5 5 DC H2' H 1 1.997 0.005 . 1 . . . B 5 DC H2' . 18640 1 33 . 1 1 5 5 DC H2'' H 1 2.295 0.005 . 1 . . . B 5 DC H2'' . 18640 1 34 . 1 1 5 5 DC H3' H 1 4.761 0.005 . 1 . . . B 5 DC H3' . 18640 1 35 . 1 1 5 5 DC H5 H 1 5.195 0.005 . 1 . . . B 5 DC H5 . 18640 1 36 . 1 1 5 5 DC H6 H 1 7.269 0.005 . 1 . . . B 5 DC H6 . 18640 1 37 . 1 1 6 6 LWM H1' H 1 3.834 0.005 . 1 . . . B 6 LWM H1' . 18640 1 38 . 1 1 6 6 LWM H2' H 1 1.722 0.005 . 1 . . . B 6 LWM H2' . 18640 1 39 . 1 1 6 6 LWM H2'' H 1 1.896 0.005 . 1 . . . B 6 LWM H2'' . 18640 1 40 . 1 1 6 6 LWM H3 H 1 4.405 0.005 . 1 . . . B 6 LWM H3 . 18640 1 41 . 1 1 6 6 LWM H4' H 1 2.167 0.005 . 1 . . . B 6 LWM H4' . 18640 1 42 . 1 1 6 6 LWM H6' H 1 0.960 0.005 . 1 . . . B 6 LWM H6' . 18640 1 43 . 1 1 6 6 LWM H6'' H 1 2.066 0.005 . 1 . . . B 6 LWM H6'' . 18640 1 44 . 1 1 6 6 LWM HN9 H 1 7.211 0.005 . 1 . . . B 6 LWM HN9 . 18640 1 45 . 1 1 7 7 DC H1' H 1 5.858 0.005 . 1 . . . B 7 DC H1' . 18640 1 46 . 1 1 7 7 DC H2' H 1 2.134 0.005 . 1 . . . B 7 DC H2' . 18640 1 47 . 1 1 7 7 DC H2'' H 1 2.499 0.005 . 1 . . . B 7 DC H2'' . 18640 1 48 . 1 1 7 7 DC H3' H 1 4.853 0.005 . 1 . . . B 7 DC H3' . 18640 1 49 . 1 1 7 7 DC H5 H 1 5.695 0.005 . 1 . . . B 7 DC H5 . 18640 1 50 . 1 1 7 7 DC H6 H 1 7.542 0.005 . 1 . . . B 7 DC H6 . 18640 1 51 . 1 1 8 8 DA H1' H 1 6.198 0.005 . 1 . . . B 8 DA H1' . 18640 1 52 . 1 1 8 8 DA H2' H 1 2.641 0.005 . 1 . . . B 8 DA H2' . 18640 1 53 . 1 1 8 8 DA H2'' H 1 2.901 0.005 . 1 . . . B 8 DA H2'' . 18640 1 54 . 1 1 8 8 DA H3' H 1 4.970 0.005 . 1 . . . B 8 DA H3' . 18640 1 55 . 1 1 8 8 DA H4' H 1 4.351 0.005 . 1 . . . B 8 DA H4' . 18640 1 56 . 1 1 8 8 DA H8 H 1 8.255 0.005 . 1 . . . B 8 DA H8 . 18640 1 57 . 1 1 9 9 DT H1' H 1 5.723 0.005 . 1 . . . B 9 DT H1' . 18640 1 58 . 1 1 9 9 DT H2' H 1 1.940 0.005 . 1 . . . B 9 DT H2' . 18640 1 59 . 1 1 9 9 DT H2'' H 1 2.324 0.005 . 1 . . . B 9 DT H2'' . 18640 1 60 . 1 1 9 9 DT H3' H 1 4.824 0.005 . 1 . . . B 9 DT H3' . 18640 1 61 . 1 1 9 9 DT H6 H 1 7.072 0.005 . 1 . . . B 9 DT H6 . 18640 1 62 . 1 1 9 9 DT H71 H 1 1.369 0.005 . 1 . . . B 9 DT H71 . 18640 1 63 . 1 1 9 9 DT H72 H 1 1.369 0.005 . 1 . . . B 9 DT H72 . 18640 1 64 . 1 1 9 9 DT H73 H 1 1.369 0.005 . 1 . . . B 9 DT H73 . 18640 1 65 . 1 1 10 10 DG H1' H 1 5.882 0.005 . 1 . . . B 10 DG H1' . 18640 1 66 . 1 1 10 10 DG H2' H 1 2.547 0.005 . 1 . . . B 10 DG H2' . 18640 1 67 . 1 1 10 10 DG H2'' H 1 2.648 0.005 . 1 . . . B 10 DG H2'' . 18640 1 68 . 1 1 10 10 DG H3' H 1 4.924 0.005 . 1 . . . B 10 DG H3' . 18640 1 69 . 1 1 10 10 DG H4' H 1 4.315 0.005 . 1 . . . B 10 DG H4' . 18640 1 70 . 1 1 10 10 DG H8 H 1 7.807 0.005 . 1 . . . B 10 DG H8 . 18640 1 71 . 1 1 11 11 DC H1' H 1 6.128 0.005 . 1 . . . B 11 DC H1' . 18640 1 72 . 1 1 11 11 DC H2' H 1 2.128 0.005 . 1 . . . B 11 DC H2' . 18640 1 73 . 1 1 11 11 DC H2'' H 1 2.158 0.005 . 1 . . . B 11 DC H2'' . 18640 1 74 . 1 1 11 11 DC H3' H 1 4.443 0.005 . 1 . . . B 11 DC H3' . 18640 1 75 . 1 1 11 11 DC H4' H 1 4.008 0.005 . 1 . . . B 11 DC H4' . 18640 1 76 . 1 1 11 11 DC H5 H 1 5.331 0.005 . 1 . . . B 11 DC H5 . 18640 1 77 . 1 1 11 11 DC H6 H 1 7.380 0.005 . 1 . . . B 11 DC H6 . 18640 1 78 . 2 2 1 1 DG H1' H 1 5.924 0.005 . 1 . . . A 12 GUA H1' . 18640 1 79 . 2 2 1 1 DG H2' H 1 2.562 0.005 . 1 . . . A 12 GUA H2' . 18640 1 80 . 2 2 1 1 DG H2'' H 1 2.742 0.005 . 1 . . . A 12 GUA H2'' . 18640 1 81 . 2 2 1 1 DG H3' H 1 4.797 0.005 . 1 . . . A 12 GUA H3' . 18640 1 82 . 2 2 1 1 DG H4' H 1 4.197 0.005 . 1 . . . A 12 GUA H4' . 18640 1 83 . 2 2 1 1 DG H8 H 1 7.892 0.005 . 1 . . . A 12 GUA H8 . 18640 1 84 . 2 2 2 2 DC H1' H 1 5.655 0.005 . 1 . . . A 13 CYT H1' . 18640 1 85 . 2 2 2 2 DC H2' H 1 2.119 0.005 . 1 . . . A 13 CYT H2' . 18640 1 86 . 2 2 2 2 DC H2'' H 1 2.442 0.005 . 1 . . . A 13 CYT H2'' . 18640 1 87 . 2 2 2 2 DC H3' H 1 4.848 0.005 . 1 . . . A 13 CYT H3' . 18640 1 88 . 2 2 2 2 DC H4' H 1 4.172 0.005 . 1 . . . A 13 CYT H4' . 18640 1 89 . 2 2 2 2 DC H5 H 1 5.385 0.005 . 1 . . . A 13 CYT H5 . 18640 1 90 . 2 2 2 2 DC H6 H 1 7.422 0.005 . 1 . . . A 13 CYT H6 . 18640 1 91 . 2 2 3 3 DA H1' H 1 6.243 0.005 . 1 . . . A 14 ADE H1' . 18640 1 92 . 2 2 3 3 DA H2 H 1 7.680 0.005 . 1 . . . A 14 ADE H2 . 18640 1 93 . 2 2 3 3 DA H2' H 1 2.664 0.005 . 1 . . . A 14 ADE H2' . 18640 1 94 . 2 2 3 3 DA H2'' H 1 2.915 0.005 . 1 . . . A 14 ADE H2'' . 18640 1 95 . 2 2 3 3 DA H3' H 1 4.994 0.005 . 1 . . . A 14 ADE H3' . 18640 1 96 . 2 2 3 3 DA H4' H 1 4.392 0.005 . 1 . . . A 14 ADE H4' . 18640 1 97 . 2 2 3 3 DA H8 H 1 8.295 0.005 . 1 . . . A 14 ADE H8 . 18640 1 98 . 2 2 4 4 DT H1' H 1 5.678 0.005 . 1 . . . A 15 THY H1' . 18640 1 99 . 2 2 4 4 DT H2' H 1 1.983 0.005 . 1 . . . A 15 THY H2' . 18640 1 100 . 2 2 4 4 DT H2'' H 1 2.353 0.005 . 1 . . . A 15 THY H2'' . 18640 1 101 . 2 2 4 4 DT H3' H 1 4.810 0.005 . 1 . . . A 15 THY H3' . 18640 1 102 . 2 2 4 4 DT H6 H 1 7.052 0.005 . 1 . . . A 15 THY H6 . 18640 1 103 . 2 2 4 4 DT H71 H 1 1.423 0.005 . 1 . . . A 15 THY H71 . 18640 1 104 . 2 2 4 4 DT H72 H 1 1.423 0.005 . 1 . . . A 15 THY H72 . 18640 1 105 . 2 2 4 4 DT H73 H 1 1.423 0.005 . 1 . . . A 15 THY H73 . 18640 1 106 . 2 2 5 5 DG H1' H 1 5.869 0.005 . 1 . . . A 16 GUA H1' . 18640 1 107 . 2 2 5 5 DG H2' H 1 2.523 0.005 . 1 . . . A 16 GUA H2' . 18640 1 108 . 2 2 5 5 DG H2'' H 1 2.672 0.005 . 1 . . . A 16 GUA H2'' . 18640 1 109 . 2 2 5 5 DG H3' H 1 4.876 0.005 . 1 . . . A 16 GUA H3' . 18640 1 110 . 2 2 5 5 DG H4' H 1 4.329 0.005 . 1 . . . A 16 GUA H4' . 18640 1 111 . 2 2 5 5 DG H8 H 1 7.680 0.005 . 1 . . . A 16 GUA H8 . 18640 1 112 . 2 2 6 6 DC H1' H 1 5.676 0.005 . 1 . . . A 17 CYT H1' . 18640 1 113 . 2 2 6 6 DC H2' H 1 2.103 0.005 . 1 . . . A 17 CYT H2' . 18640 1 114 . 2 2 6 6 DC H2'' H 1 2.404 0.005 . 1 . . . A 17 CYT H2'' . 18640 1 115 . 2 2 6 6 DC H3' H 1 4.713 0.005 . 1 . . . A 17 CYT H3' . 18640 1 116 . 2 2 6 6 DC H5 H 1 5.283 0.005 . 1 . . . A 17 CYT H5 . 18640 1 117 . 2 2 6 6 DC H6 H 1 7.241 0.005 . 1 . . . A 17 CYT H6 . 18640 1 118 . 2 2 7 7 DG H1' H 1 5.862 0.005 . 1 . . . A 18 GUA H1' . 18640 1 119 . 2 2 7 7 DG H2' H 1 2.490 0.005 . 1 . . . A 18 GUA H2' . 18640 1 120 . 2 2 7 7 DG H2'' H 1 2.662 0.005 . 1 . . . A 18 GUA H2'' . 18640 1 121 . 2 2 7 7 DG H3' H 1 4.772 0.005 . 1 . . . A 18 GUA H3' . 18640 1 122 . 2 2 7 7 DG H4' H 1 4.269 0.005 . 1 . . . A 18 GUA H4' . 18640 1 123 . 2 2 7 7 DG H8 H 1 7.576 0.005 . 1 . . . A 18 GUA H8 . 18640 1 124 . 2 2 8 8 DT H1' H 1 5.786 0.005 . 1 . . . A 19 THY H1' . 18640 1 125 . 2 2 8 8 DT H2' H 1 2.110 0.005 . 1 . . . A 19 THY H2' . 18640 1 126 . 2 2 8 8 DT H2'' H 1 2.478 0.005 . 1 . . . A 19 THY H2'' . 18640 1 127 . 2 2 8 8 DT H3' H 1 4.859 0.005 . 1 . . . A 19 THY H3' . 18640 1 128 . 2 2 8 8 DT H6 H 1 7.298 0.005 . 1 . . . A 19 THY H6 . 18640 1 129 . 2 2 8 8 DT H71 H 1 1.316 0.005 . 1 . . . A 19 THY H71 . 18640 1 130 . 2 2 8 8 DT H72 H 1 1.316 0.005 . 1 . . . A 19 THY H72 . 18640 1 131 . 2 2 8 8 DT H73 H 1 1.316 0.005 . 1 . . . A 19 THY H73 . 18640 1 132 . 2 2 9 9 DA H1' H 1 6.169 0.005 . 1 . . . A 20 ADE H1' . 18640 1 133 . 2 2 9 9 DA H2 H 1 7.493 0.005 . 1 . . . A 20 ADE H2 . 18640 1 134 . 2 2 9 9 DA H2' H 1 2.627 0.005 . 1 . . . A 20 ADE H2' . 18640 1 135 . 2 2 9 9 DA H2'' H 1 2.807 0.005 . 1 . . . A 20 ADE H2'' . 18640 1 136 . 2 2 9 9 DA H3' H 1 4.983 0.005 . 1 . . . A 20 ADE H3' . 18640 1 137 . 2 2 9 9 DA H4' H 1 4.367 0.005 . 1 . . . A 20 ADE H4' . 18640 1 138 . 2 2 9 9 DA H8 H 1 8.230 0.005 . 1 . . . A 20 ADE H8 . 18640 1 139 . 2 2 10 10 DC H1' H 1 5.630 0.005 . 1 . . . A 21 CYT H1' . 18640 1 140 . 2 2 10 10 DC H2' H 1 1.827 0.005 . 1 . . . A 21 CYT H2' . 18640 1 141 . 2 2 10 10 DC H2'' H 1 2.244 0.005 . 1 . . . A 21 CYT H2'' . 18640 1 142 . 2 2 10 10 DC H3' H 1 4.746 0.005 . 1 . . . A 21 CYT H3' . 18640 1 143 . 2 2 10 10 DC H5 H 1 5.294 0.005 . 1 . . . A 21 CYT H5 . 18640 1 144 . 2 2 10 10 DC H6 H 1 7.241 0.005 . 1 . . . A 21 CYT H6 . 18640 1 145 . 2 2 11 11 DG H1' H 1 6.093 0.005 . 1 . . . A 22 GUA H1' . 18640 1 146 . 2 2 11 11 DG H2' H 1 2.541 0.005 . 1 . . . A 22 GUA H2' . 18640 1 147 . 2 2 11 11 DG H2'' H 1 2.320 0.005 . 1 . . . A 22 GUA H2'' . 18640 1 148 . 2 2 11 11 DG H3' H 1 4.611 0.005 . 1 . . . A 22 GUA H3' . 18640 1 149 . 2 2 11 11 DG H4' H 1 4.124 0.005 . 1 . . . A 22 GUA H4' . 18640 1 150 . 2 2 11 11 DG H8 H 1 7.844 0.005 . 1 . . . A 22 GUA H8 . 18640 1 stop_ save_