################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34438 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 NOESY' . . . 34438 1 2 '2D NOESY' . . . 34438 1 3 '2D NOESY' . . . 34438 1 4 '2D NOESY' . . . 34438 1 5 '2D TOCSY' . . . 34438 1 6 '2D DQF-COSY' . . . 34438 1 7 '2D 1H-31P COSY' . . . 34438 1 8 '2D 1H-13C HSQC aromatic' . . . 34438 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 10.999 0.081 33 1 . . . . A 1 DG H1 . 34438 1 2 . 1 . 1 1 1 DG H1' H 1 4.324 0.059 25 1 . . . . A 1 DG H1' . 34438 1 3 . 1 . 1 1 1 DG H2' H 1 2.145 0.061 17 1 . . . . A 1 DG H2' . 34438 1 4 . 1 . 1 1 1 DG H2'' H 1 2.467 0.059 18 1 . . . . A 1 DG H2'' . 34438 1 5 . 1 . 1 1 1 DG H3' H 1 4.763 0.074 9 1 . . . . A 1 DG H3' . 34438 1 6 . 1 . 1 1 1 DG H4' H 1 3.528 0.046 14 1 . . . . A 1 DG H4' . 34438 1 7 . 1 . 1 1 1 DG H5' H 1 4.157 0.003 5 1 . . . . A 1 DG H5' . 34438 1 8 . 1 . 1 1 1 DG H5'' H 1 4.083 0.001 6 1 . . . . A 1 DG H5'' . 34438 1 9 . 1 . 1 1 1 DG H8 H 1 6.257 0.030 26 1 . . . . A 1 DG H8 . 34438 1 10 . 1 . 1 1 1 DG H21 H 1 8.925 0.080 2 1 . . . . A 1 DG H21 . 34438 1 11 . 1 . 1 1 1 DG H22 H 1 5.978 0.079 2 1 . . . . A 1 DG H22 . 34438 1 12 . 1 . 1 2 2 DC H1' H 1 5.951 0.049 28 1 . . . . A 2 DC H1' . 34438 1 13 . 1 . 1 2 2 DC H2' H 1 1.111 0.054 16 1 . . . . A 2 DC H2' . 34438 1 14 . 1 . 1 2 2 DC H2'' H 1 2.014 0.060 17 1 . . . . A 2 DC H2'' . 34438 1 15 . 1 . 1 2 2 DC H3' H 1 4.741 0.061 16 1 . . . . A 2 DC H3' . 34438 1 16 . 1 . 1 2 2 DC H4' H 1 4.073 0.035 19 1 . . . . A 2 DC H4' . 34438 1 17 . 1 . 1 2 2 DC H5 H 1 5.016 0.048 19 1 . . . . A 2 DC H5 . 34438 1 18 . 1 . 1 2 2 DC H5' H 1 3.516 0.004 11 2 . . . . A 2 DC H5' . 34438 1 19 . 1 . 1 2 2 DC H5'' H 1 3.516 0.004 11 2 . . . . A 2 DC H5'' . 34438 1 20 . 1 . 1 2 2 DC H6 H 1 6.745 0.028 30 1 . . . . A 2 DC H6 . 34438 1 21 . 1 . 1 2 2 DC H41 H 1 8.725 0.079 21 1 . . . . A 2 DC H41 . 34438 1 22 . 1 . 1 2 2 DC H42 H 1 8.901 0.079 11 1 . . . . A 2 DC H42 . 34438 1 23 . 1 . 1 2 2 DC P P 31 -0.990 0.002 3 1 . . . . A 2 DC P . 34438 1 24 . 1 . 1 3 3 DG H1' H 1 5.124 0.048 20 1 . . . . A 3 DG H1' . 34438 1 25 . 1 . 1 3 3 DG H2' H 1 2.601 0.042 13 1 . . . . A 3 DG H2' . 34438 1 26 . 1 . 1 3 3 DG H2'' H 1 2.037 0.011 7 1 . . . . A 3 DG H2'' . 34438 1 27 . 1 . 1 3 3 DG H3' H 1 4.772 0.048 10 1 . . . . A 3 DG H3' . 34438 1 28 . 1 . 1 3 3 DG H8 H 1 7.916 0.068 31 1 . . . . A 3 DG H8 . 34438 1 29 . 1 . 1 3 3 DG P P 31 -1.320 0.000 1 1 . . . . A 3 DG P . 34438 1 30 . 1 . 1 4 4 DG H1 H 1 10.991 0.076 6 1 . . . . A 4 DG H1 . 34438 1 31 . 1 . 1 4 4 DG H1' H 1 5.579 0.056 21 1 . . . . A 4 DG H1' . 34438 1 32 . 1 . 1 4 4 DG H2' H 1 2.334 0.042 13 1 . . . . A 4 DG H2' . 34438 1 33 . 1 . 1 4 4 DG H2'' H 1 2.031 0.058 13 1 . . . . A 4 DG H2'' . 34438 1 34 . 1 . 1 4 4 DG H3' H 1 4.436 0.054 16 1 . . . . A 4 DG H3' . 34438 1 35 . 1 . 1 4 4 DG H4' H 1 3.081 0.004 9 1 . . . . A 4 DG H4' . 34438 1 36 . 1 . 1 4 4 DG H5' H 1 2.751 0.000 2 1 . . . . A 4 DG H5' . 34438 1 37 . 1 . 1 4 4 DG H5'' H 1 1.978 0.005 11 1 . . . . A 4 DG H5'' . 34438 1 38 . 1 . 1 4 4 DG H8 H 1 7.693 0.069 31 1 . . . . A 4 DG H8 . 34438 1 39 . 1 . 1 4 4 DG P P 31 -0.604 0.000 1 1 . . . . A 4 DG P . 34438 1 40 . 1 . 1 5 5 DA H1' H 1 6.380 0.049 27 1 . . . . A 5 DA H1' . 34438 1 41 . 1 . 1 5 5 DA H2 H 1 7.899 0.075 6 1 . . . . A 5 DA H2 . 34438 1 42 . 1 . 1 5 5 DA H2' H 1 3.011 0.036 18 1 . . . . A 5 DA H2' . 34438 1 43 . 1 . 1 5 5 DA H2'' H 1 2.925 0.040 20 1 . . . . A 5 DA H2'' . 34438 1 44 . 1 . 1 5 5 DA H3' H 1 5.176 0.049 19 1 . . . . A 5 DA H3' . 34438 1 45 . 1 . 1 5 5 DA H4' H 1 4.343 0.048 9 1 . . . . A 5 DA H4' . 34438 1 46 . 1 . 1 5 5 DA H5' H 1 4.154 0.050 10 1 . . . . A 5 DA H5' . 34438 1 47 . 1 . 1 5 5 DA H5'' H 1 3.847 0.005 10 1 . . . . A 5 DA H5'' . 34438 1 48 . 1 . 1 5 5 DA H8 H 1 8.419 0.059 12 1 . . . . A 5 DA H8 . 34438 1 49 . 1 . 1 5 5 DA P P 31 -1.025 0.000 2 1 . . . . A 5 DA P . 34438 1 50 . 1 . 1 6 6 DG H1 H 1 13.181 0.078 16 1 . . . . A 6 DG H1 . 34438 1 51 . 1 . 1 6 6 DG H1' H 1 5.236 0.005 14 1 . . . . A 6 DG H1' . 34438 1 52 . 1 . 1 6 6 DG H2' H 1 2.497 0.010 13 1 . . . . A 6 DG H2' . 34438 1 53 . 1 . 1 6 6 DG H2'' H 1 2.523 0.001 6 1 . . . . A 6 DG H2'' . 34438 1 54 . 1 . 1 6 6 DG H3' H 1 4.837 0.004 12 1 . . . . A 6 DG H3' . 34438 1 55 . 1 . 1 6 6 DG H4' H 1 4.355 0.039 16 1 . . . . A 6 DG H4' . 34438 1 56 . 1 . 1 6 6 DG H5' H 1 4.161 0.005 15 2 . . . . A 6 DG H5' . 34438 1 57 . 1 . 1 6 6 DG H5'' H 1 4.161 0.005 15 2 . . . . A 6 DG H5'' . 34438 1 58 . 1 . 1 6 6 DG H8 H 1 7.959 0.075 44 1 . . . . A 6 DG H8 . 34438 1 59 . 1 . 1 6 6 DG H22 H 1 6.729 0.000 1 1 . . . . A 6 DG H22 . 34438 1 60 . 1 . 1 6 6 DG P P 31 -0.785 0.000 2 1 . . . . A 6 DG P . 34438 1 61 . 1 . 1 7 7 DG H1 H 1 11.583 0.074 25 1 . . . . A 7 DG H1 . 34438 1 62 . 1 . 1 7 7 DG H1' H 1 6.024 0.050 27 1 . . . . A 7 DG H1' . 34438 1 63 . 1 . 1 7 7 DG H2' H 1 2.560 0.060 18 1 . . . . A 7 DG H2' . 34438 1 64 . 1 . 1 7 7 DG H2'' H 1 2.843 0.060 17 1 . . . . A 7 DG H2'' . 34438 1 65 . 1 . 1 7 7 DG H3' H 1 5.053 0.053 31 1 . . . . A 7 DG H3' . 34438 1 66 . 1 . 1 7 7 DG H4' H 1 4.460 0.053 24 1 . . . . A 7 DG H4' . 34438 1 67 . 1 . 1 7 7 DG H5' H 1 4.214 0.043 13 1 . . . . A 7 DG H5' . 34438 1 68 . 1 . 1 7 7 DG H5'' H 1 4.172 0.043 13 1 . . . . A 7 DG H5'' . 34438 1 69 . 1 . 1 7 7 DG H8 H 1 7.809 0.071 52 1 . . . . A 7 DG H8 . 34438 1 70 . 1 . 1 7 7 DG H21 H 1 10.156 0.000 1 1 . . . . A 7 DG H21 . 34438 1 71 . 1 . 1 7 7 DG H22 H 1 6.270 0.000 1 1 . . . . A 7 DG H22 . 34438 1 72 . 1 . 1 7 7 DG P P 31 -0.407 0.000 4 1 . . . . A 7 DG P . 34438 1 73 . 1 . 1 8 8 DG H1 H 1 11.234 0.098 33 1 . . . . A 8 DG H1 . 34438 1 74 . 1 . 1 8 8 DG H1' H 1 6.218 0.048 29 1 . . . . A 8 DG H1' . 34438 1 75 . 1 . 1 8 8 DG H2' H 1 2.734 0.039 15 1 . . . . A 8 DG H2' . 34438 1 76 . 1 . 1 8 8 DG H2'' H 1 2.924 0.054 15 1 . . . . A 8 DG H2'' . 34438 1 77 . 1 . 1 8 8 DG H3' H 1 5.071 0.042 26 1 . . . . A 8 DG H3' . 34438 1 78 . 1 . 1 8 8 DG H4' H 1 4.634 0.058 13 1 . . . . A 8 DG H4' . 34438 1 79 . 1 . 1 8 8 DG H5' H 1 4.350 0.039 15 1 . . . . A 8 DG H5' . 34438 1 80 . 1 . 1 8 8 DG H5'' H 1 4.326 0.051 9 1 . . . . A 8 DG H5'' . 34438 1 81 . 1 . 1 8 8 DG H8 H 1 7.736 0.068 49 1 . . . . A 8 DG H8 . 34438 1 82 . 1 . 1 8 8 DG H21 H 1 9.300 0.079 2 1 . . . . A 8 DG H21 . 34438 1 83 . 1 . 1 8 8 DG H22 H 1 8.357 0.080 2 1 . . . . A 8 DG H22 . 34438 1 84 . 1 . 1 8 8 DG P P 31 -1.124 0.003 4 1 . . . . A 8 DG P . 34438 1 85 . 1 . 1 9 9 DG H1 H 1 11.049 0.080 21 1 . . . . A 9 DG H1 . 34438 1 86 . 1 . 1 9 9 DG H1' H 1 6.159 0.063 25 1 . . . . A 9 DG H1' . 34438 1 87 . 1 . 1 9 9 DG H2' H 1 2.297 0.067 13 1 . . . . A 9 DG H2' . 34438 1 88 . 1 . 1 9 9 DG H2'' H 1 2.379 0.067 13 2 . . . . A 9 DG H2'' . 34438 1 89 . 1 . 1 9 9 DG H3' H 1 4.734 0.068 13 1 . . . . A 9 DG H3' . 34438 1 90 . 1 . 1 9 9 DG H4' H 1 3.097 0.067 18 1 . . . . A 9 DG H4' . 34438 1 91 . 1 . 1 9 9 DG H5' H 1 3.860 0.051 18 1 . . . . A 9 DG H5' . 34438 1 92 . 1 . 1 9 9 DG H5'' H 1 3.821 0.050 18 1 . . . . A 9 DG H5'' . 34438 1 93 . 1 . 1 9 9 DG H8 H 1 7.549 0.069 40 1 . . . . A 9 DG H8 . 34438 1 94 . 1 . 1 9 9 DG P P 31 -1.083 0.001 4 1 . . . . A 9 DG P . 34438 1 95 . 1 . 1 10 10 DA H1' H 1 6.624 0.056 43 1 . . . . A 10 DA H1' . 34438 1 96 . 1 . 1 10 10 DA H2 H 1 8.439 0.043 24 1 . . . . A 10 DA H2 . 34438 1 97 . 1 . 1 10 10 DA H2' H 1 3.135 0.065 27 1 . . . . A 10 DA H2' . 34438 1 98 . 1 . 1 10 10 DA H2'' H 1 3.254 0.064 29 1 . . . . A 10 DA H2'' . 34438 1 99 . 1 . 1 10 10 DA H3' H 1 5.483 0.072 40 1 . . . . A 10 DA H3' . 34438 1 100 . 1 . 1 10 10 DA H4' H 1 4.386 0.074 29 1 . . . . A 10 DA H4' . 34438 1 101 . 1 . 1 10 10 DA H5' H 1 4.133 0.069 21 1 . . . . A 10 DA H5' . 34438 1 102 . 1 . 1 10 10 DA H5'' H 1 3.970 0.067 22 1 . . . . A 10 DA H5'' . 34438 1 103 . 1 . 1 10 10 DA H8 H 1 8.933 0.050 35 1 . . . . A 10 DA H8 . 34438 1 104 . 1 . 1 10 10 DA P P 31 0.487 0.000 3 1 . . . . A 10 DA P . 34438 1 105 . 1 . 1 11 11 DG H1 H 1 11.351 0.080 23 1 . . . . A 11 DG H1 . 34438 1 106 . 1 . 1 11 11 DG H1' H 1 6.219 0.056 21 1 . . . . A 11 DG H1' . 34438 1 107 . 1 . 1 11 11 DG H2' H 1 2.379 0.065 19 2 . . . . A 11 DG H2' . 34438 1 108 . 1 . 1 11 11 DG H2'' H 1 2.718 0.064 19 1 . . . . A 11 DG H2'' . 34438 1 109 . 1 . 1 11 11 DG H3' H 1 5.047 0.057 26 1 . . . . A 11 DG H3' . 34438 1 110 . 1 . 1 11 11 DG H4' H 1 4.458 0.050 24 1 . . . . A 11 DG H4' . 34438 1 111 . 1 . 1 11 11 DG H5' H 1 4.273 0.051 15 1 . . . . A 11 DG H5' . 34438 1 112 . 1 . 1 11 11 DG H5'' H 1 3.884 0.053 8 1 . . . . A 11 DG H5'' . 34438 1 113 . 1 . 1 11 11 DG H8 H 1 7.595 0.068 50 1 . . . . A 11 DG H8 . 34438 1 114 . 1 . 1 11 11 DG H21 H 1 9.011 0.079 8 1 . . . . A 11 DG H21 . 34438 1 115 . 1 . 1 11 11 DG H22 H 1 5.537 0.064 5 1 . . . . A 11 DG H22 . 34438 1 116 . 1 . 1 11 11 DG P P 31 0.279 0.000 2 1 . . . . A 11 DG P . 34438 1 117 . 1 . 1 12 12 DG H1 H 1 11.381 0.078 20 1 . . . . A 12 DG H1 . 34438 1 118 . 1 . 1 12 12 DG H1' H 1 6.223 0.046 32 1 . . . . A 12 DG H1' . 34438 1 119 . 1 . 1 12 12 DG H2' H 1 2.654 0.050 17 1 . . . . A 12 DG H2' . 34438 1 120 . 1 . 1 12 12 DG H2'' H 1 2.772 0.052 16 1 . . . . A 12 DG H2'' . 34438 1 121 . 1 . 1 12 12 DG H3' H 1 5.027 0.054 29 1 . . . . A 12 DG H3' . 34438 1 122 . 1 . 1 12 12 DG H4' H 1 4.530 0.050 27 1 . . . . A 12 DG H4' . 34438 1 123 . 1 . 1 12 12 DG H5' H 1 4.312 0.039 17 1 . . . . A 12 DG H5' . 34438 1 124 . 1 . 1 12 12 DG H5'' H 1 4.231 0.038 16 1 . . . . A 12 DG H5'' . 34438 1 125 . 1 . 1 12 12 DG H8 H 1 8.001 0.055 43 1 . . . . A 12 DG H8 . 34438 1 126 . 1 . 1 12 12 DG P P 31 -0.521 0.001 3 1 . . . . A 12 DG P . 34438 1 127 . 1 . 1 13 13 DC H1' H 1 5.998 0.051 26 1 . . . . A 13 DC H1' . 34438 1 128 . 1 . 1 13 13 DC H2' H 1 1.921 0.064 20 1 . . . . A 13 DC H2' . 34438 1 129 . 1 . 1 13 13 DC H2'' H 1 2.328 0.065 19 1 . . . . A 13 DC H2'' . 34438 1 130 . 1 . 1 13 13 DC H3' H 1 4.682 0.070 25 1 . . . . A 13 DC H3' . 34438 1 131 . 1 . 1 13 13 DC H4' H 1 4.215 0.061 22 1 . . . . A 13 DC H4' . 34438 1 132 . 1 . 1 13 13 DC H5 H 1 5.623 0.053 9 1 . . . . A 13 DC H5 . 34438 1 133 . 1 . 1 13 13 DC H5' H 1 4.178 0.050 17 1 . . . . A 13 DC H5' . 34438 1 134 . 1 . 1 13 13 DC H5'' H 1 4.068 0.056 20 1 . . . . A 13 DC H5'' . 34438 1 135 . 1 . 1 13 13 DC H6 H 1 7.439 0.066 38 1 . . . . A 13 DC H6 . 34438 1 136 . 1 . 1 13 13 DC P P 31 -0.522 0.001 4 1 . . . . A 13 DC P . 34438 1 137 . 1 . 1 14 14 DG H1' H 1 5.811 0.048 19 1 . . . . A 14 DG H1' . 34438 1 138 . 1 . 1 14 14 DG H2' H 1 2.263 0.055 15 2 . . . . A 14 DG H2' . 34438 1 139 . 1 . 1 14 14 DG H2'' H 1 2.263 0.055 15 2 . . . . A 14 DG H2'' . 34438 1 140 . 1 . 1 14 14 DG H3' H 1 4.437 0.065 19 1 . . . . A 14 DG H3' . 34438 1 141 . 1 . 1 14 14 DG H4' H 1 3.933 0.063 16 1 . . . . A 14 DG H4' . 34438 1 142 . 1 . 1 14 14 DG H5' H 1 3.907 0.039 15 2 . . . . A 14 DG H5' . 34438 1 143 . 1 . 1 14 14 DG H5'' H 1 3.907 0.039 15 2 . . . . A 14 DG H5'' . 34438 1 144 . 1 . 1 14 14 DG H8 H 1 7.361 0.068 32 1 . . . . A 14 DG H8 . 34438 1 145 . 1 . 1 14 14 DG P P 31 -0.696 0.002 3 1 . . . . A 14 DG P . 34438 1 stop_ save_