################################### # 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 34071 _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 $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 1H-1H NOESY' . . . 34071 1 2 '2D DQF-COSY' . . . 34071 1 3 '2D 1H-1H TOCSY' . . . 34071 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 12.120 0.027 . . . . . A 1 DG H1 . 34071 1 2 . 1 1 1 1 DG H1' H 1 6.090 0.017 . . . . . A 1 DG H1' . 34071 1 3 . 1 1 1 1 DG H2' H 1 3.000 0.010 . . . . . A 1 DG H2' . 34071 1 4 . 1 1 1 1 DG H2'' H 1 3.000 0.000 . . . . . A 1 DG H2'' . 34071 1 5 . 1 1 1 1 DG H3' H 1 5.000 0.002 . . . . . A 1 DG H3' . 34071 1 6 . 1 1 1 1 DG H4' H 1 4.420 0.010 . . . . . A 1 DG H4' . 34071 1 7 . 1 1 1 1 DG H5' H 1 4.290 0.000 . . . . . A 1 DG H5' . 34071 1 8 . 1 1 1 1 DG H5'' H 1 4.290 0.000 . . . . . A 1 DG H5'' . 34071 1 9 . 1 1 1 1 DG H8 H 1 7.410 0.025 . . . . . A 1 DG H8 . 34071 1 10 . 1 1 2 2 DG H1 H 1 12.210 0.000 . . . . . A 2 DG H1 . 34071 1 11 . 1 1 2 2 DG H1' H 1 6.030 0.017 . . . . . A 2 DG H1' . 34071 1 12 . 1 1 2 2 DG H2' H 1 3.110 0.029 . . . . . A 2 DG H2' . 34071 1 13 . 1 1 2 2 DG H2'' H 1 2.310 0.021 . . . . . A 2 DG H2'' . 34071 1 14 . 1 1 2 2 DG H3' H 1 5.210 0.026 . . . . . A 2 DG H3' . 34071 1 15 . 1 1 2 2 DG H4' H 1 4.420 0.008 . . . . . A 2 DG H4' . 34071 1 16 . 1 1 2 2 DG H5' H 1 4.280 0.000 . . . . . A 2 DG H5' . 34071 1 17 . 1 1 2 2 DG H5'' H 1 4.280 0.000 . . . . . A 2 DG H5'' . 34071 1 18 . 1 1 2 2 DG H8 H 1 8.220 0.025 . . . . . A 2 DG H8 . 34071 1 19 . 1 1 3 3 TAF H1' H 1 6.290 0.017 . . . . . A 3 TAF H1' . 34071 1 20 . 1 1 3 3 TAF H2'' H 1 5.620 0.020 . . . . . A 3 TAF H2'' . 34071 1 21 . 1 1 3 3 TAF H3 H 1 11.390 0.000 . . . . . A 3 TAF H3 . 34071 1 22 . 1 1 3 3 TAF H3' H 1 4.970 0.019 . . . . . A 3 TAF H3' . 34071 1 23 . 1 1 3 3 TAF H4' H 1 4.270 0.020 . . . . . A 3 TAF H4' . 34071 1 24 . 1 1 3 3 TAF H6 H 1 8.020 0.014 . . . . . A 3 TAF H6 . 34071 1 25 . 1 1 3 3 TAF H71 H 1 2.030 0.021 . . . . . A 3 TAF H71 . 34071 1 26 . 1 1 3 3 TAF H72 H 1 2.030 0.021 . . . . . A 3 TAF H72 . 34071 1 27 . 1 1 3 3 TAF H73 H 1 2.030 0.021 . . . . . A 3 TAF H73 . 34071 1 28 . 1 1 4 4 DT H1' H 1 5.990 0.033 . . . . . A 4 DT H1' . 34071 1 29 . 1 1 4 4 DT H2' H 1 1.930 0.015 . . . . . A 4 DT H2' . 34071 1 30 . 1 1 4 4 DT H2'' H 1 2.660 0.021 . . . . . A 4 DT H2'' . 34071 1 31 . 1 1 4 4 DT H3 H 1 11.330 0.025 . . . . . A 4 DT H3 . 34071 1 32 . 1 1 4 4 DT H3' H 1 4.880 0.009 . . . . . A 4 DT H3' . 34071 1 33 . 1 1 4 4 DT H4' H 1 4.295 0.003 . . . . . A 4 DT H4' . 34071 1 34 . 1 1 4 4 DT H5' H 1 3.960 0.020 . . . . . A 4 DT H5' . 34071 1 35 . 1 1 4 4 DT H5'' H 1 3.960 0.000 . . . . . A 4 DT H5'' . 34071 1 36 . 1 1 4 4 DT H6 H 1 6.980 0.093 . . . . . A 4 DT H6 . 34071 1 37 . 1 1 4 4 DT H71 H 1 0.870 0.017 . . . . . A 4 DT H71 . 34071 1 38 . 1 1 4 4 DT H72 H 1 0.870 0.017 . . . . . A 4 DT H72 . 34071 1 39 . 1 1 4 4 DT H73 H 1 0.870 0.017 . . . . . A 4 DT H73 . 34071 1 40 . 1 1 5 5 DG H1 H 1 12.270 0.019 . . . . . A 5 DG H1 . 34071 1 41 . 1 1 5 5 DG H1' H 1 6.045 0.006 . . . . . A 5 DG H1' . 34071 1 42 . 1 1 5 5 DG H2' H 1 3.340 0.011 . . . . . A 5 DG H2' . 34071 1 43 . 1 1 5 5 DG H2'' H 1 2.920 0.006 . . . . . A 5 DG H2'' . 34071 1 44 . 1 1 5 5 DG H3' H 1 4.872 0.006 . . . . . A 5 DG H3' . 34071 1 45 . 1 1 5 5 DG H4' H 1 4.420 0.004 . . . . . A 5 DG H4' . 34071 1 46 . 1 1 5 5 DG H5' H 1 4.290 0.007 . . . . . A 5 DG H5' . 34071 1 47 . 1 1 5 5 DG H5'' H 1 4.290 0.015 . . . . . A 5 DG H5'' . 34071 1 48 . 1 1 5 5 DG H8 H 1 7.460 0.011 . . . . . A 5 DG H8 . 34071 1 49 . 1 1 6 6 DG H1 H 1 12.210 0.019 . . . . . A 6 DG H1 . 34071 1 50 . 1 1 6 6 DG H1' H 1 5.950 0.019 . . . . . A 6 DG H1' . 34071 1 51 . 1 1 6 6 DG H2' H 1 2.800 0.015 . . . . . A 6 DG H2' . 34071 1 52 . 1 1 6 6 DG H2'' H 1 2.610 0.004 . . . . . A 6 DG H2'' . 34071 1 53 . 1 1 6 6 DG H3' H 1 5.130 0.006 . . . . . A 6 DG H3' . 34071 1 54 . 1 1 6 6 DG H4' H 1 4.440 0.015 . . . . . A 6 DG H4' . 34071 1 55 . 1 1 6 6 DG H5' H 1 4.290 0.005 . . . . . A 6 DG H5' . 34071 1 56 . 1 1 6 6 DG H5'' H 1 4.240 0.002 . . . . . A 6 DG H5'' . 34071 1 57 . 1 1 6 6 DG H8 H 1 7.690 0.011 . . . . . A 6 DG H8 . 34071 1 58 . 1 1 7 7 DT H1' H 1 6.490 0.010 . . . . . A 7 DT H1' . 34071 1 59 . 1 1 7 7 DT H2' H 1 2.515 0.005 . . . . . A 7 DT H2' . 34071 1 60 . 1 1 7 7 DT H2'' H 1 2.623 0.011 . . . . . A 7 DT H2'' . 34071 1 61 . 1 1 7 7 DT H3 H 1 11.330 0.000 . . . . . A 7 DT H3 . 34071 1 62 . 1 1 7 7 DT H3' H 1 4.862 0.003 . . . . . A 7 DT H3' . 34071 1 63 . 1 1 7 7 DT H4' H 1 4.444 0.014 . . . . . A 7 DT H4' . 34071 1 64 . 1 1 7 7 DT H5' H 1 4.300 0.024 . . . . . A 7 DT H5' . 34071 1 65 . 1 1 7 7 DT H5'' H 1 4.240 0.002 . . . . . A 7 DT H5'' . 34071 1 66 . 1 1 7 7 DT H6 H 1 7.934 0.006 . . . . . A 7 DT H6 . 34071 1 67 . 1 1 7 7 DT H71 H 1 1.980 0.006 . . . . . A 7 DT H71 . 34071 1 68 . 1 1 7 7 DT H72 H 1 1.980 0.006 . . . . . A 7 DT H72 . 34071 1 69 . 1 1 7 7 DT H73 H 1 1.980 0.006 . . . . . A 7 DT H73 . 34071 1 70 . 1 1 8 8 DG H1 H 1 10.714 0.000 . . . . . A 8 DG H1 . 34071 1 71 . 1 1 8 8 DG H1' H 1 5.775 0.020 . . . . . A 8 DG H1' . 34071 1 72 . 1 1 8 8 DG H2' H 1 1.995 0.027 . . . . . A 8 DG H2' . 34071 1 73 . 1 1 8 8 DG H2'' H 1 2.329 0.009 . . . . . A 8 DG H2'' . 34071 1 74 . 1 1 8 8 DG H3' H 1 4.786 0.006 . . . . . A 8 DG H3' . 34071 1 75 . 1 1 8 8 DG H4' H 1 3.988 0.015 . . . . . A 8 DG H4' . 34071 1 76 . 1 1 8 8 DG H5' H 1 4.120 0.009 . . . . . A 8 DG H5' . 34071 1 77 . 1 1 8 8 DG H5'' H 1 4.120 0.013 . . . . . A 8 DG H5'' . 34071 1 78 . 1 1 8 8 DG H8 H 1 7.479 0.028 . . . . . A 8 DG H8 . 34071 1 79 . 1 1 9 9 DT H1' H 1 5.830 0.017 . . . . . A 9 DT H1' . 34071 1 80 . 1 1 9 9 DT H2' H 1 1.980 0.006 . . . . . A 9 DT H2' . 34071 1 81 . 1 1 9 9 DT H2'' H 1 2.420 0.022 . . . . . A 9 DT H2'' . 34071 1 82 . 1 1 9 9 DT H3 H 1 10.760 0.018 . . . . . A 9 DT H3 . 34071 1 83 . 1 1 9 9 DT H3' H 1 4.640 0.009 . . . . . A 9 DT H3' . 34071 1 84 . 1 1 9 9 DT H4' H 1 3.790 0.015 . . . . . A 9 DT H4' . 34071 1 85 . 1 1 9 9 DT H5' H 1 3.030 0.010 . . . . . A 9 DT H5' . 34071 1 86 . 1 1 9 9 DT H5'' H 1 3.570 0.028 . . . . . A 9 DT H5'' . 34071 1 87 . 1 1 9 9 DT H6 H 1 7.271 0.008 . . . . . A 9 DT H6 . 34071 1 88 . 1 1 9 9 DT H71 H 1 1.810 0.016 . . . . . A 9 DT H71 . 34071 1 89 . 1 1 9 9 DT H72 H 1 1.810 0.016 . . . . . A 9 DT H72 . 34071 1 90 . 1 1 9 9 DT H73 H 1 1.810 0.016 . . . . . A 9 DT H73 . 34071 1 91 . 1 1 10 10 DG H1 H 1 11.950 0.007 . . . . . A 10 DG H1 . 34071 1 92 . 1 1 10 10 DG H1' H 1 6.070 0.010 . . . . . A 10 DG H1' . 34071 1 93 . 1 1 10 10 DG H2' H 1 3.740 0.015 . . . . . A 10 DG H2' . 34071 1 94 . 1 1 10 10 DG H2'' H 1 2.930 0.009 . . . . . A 10 DG H2'' . 34071 1 95 . 1 1 10 10 DG H3' H 1 4.928 0.005 . . . . . A 10 DG H3' . 34071 1 96 . 1 1 10 10 DG H4' H 1 4.340 0.011 . . . . . A 10 DG H4' . 34071 1 97 . 1 1 10 10 DG H8 H 1 7.451 0.020 . . . . . A 10 DG H8 . 34071 1 98 . 1 1 11 11 DG H1 H 1 12.110 0.014 . . . . . A 11 DG H1 . 34071 1 99 . 1 1 11 11 DG H1' H 1 6.030 0.010 . . . . . A 11 DG H1' . 34071 1 100 . 1 1 11 11 DG H2' H 1 2.990 0.010 . . . . . A 11 DG H2' . 34071 1 101 . 1 1 11 11 DG H2'' H 1 2.320 0.010 . . . . . A 11 DG H2'' . 34071 1 102 . 1 1 11 11 DG H3' H 1 5.150 0.008 . . . . . A 11 DG H3' . 34071 1 103 . 1 1 11 11 DG H4' H 1 4.410 0.006 . . . . . A 11 DG H4' . 34071 1 104 . 1 1 11 11 DG H5' H 1 4.330 0.010 . . . . . A 11 DG H5' . 34071 1 105 . 1 1 11 11 DG H5'' H 1 4.330 0.004 . . . . . A 11 DG H5'' . 34071 1 106 . 1 1 11 11 DG H8 H 1 8.220 0.012 . . . . . A 11 DG H8 . 34071 1 107 . 1 1 12 12 DT H1' H 1 6.170 0.029 . . . . . A 12 DT H1' . 34071 1 108 . 1 1 12 12 DT H2' H 1 2.240 0.013 . . . . . A 12 DT H2' . 34071 1 109 . 1 1 12 12 DT H2'' H 1 2.610 0.012 . . . . . A 12 DT H2'' . 34071 1 110 . 1 1 12 12 DT H3 H 1 11.390 0.002 . . . . . A 12 DT H3 . 34071 1 111 . 1 1 12 12 DT H3' H 1 4.920 0.044 . . . . . A 12 DT H3' . 34071 1 112 . 1 1 12 12 DT H4' H 1 4.260 0.025 . . . . . A 12 DT H4' . 34071 1 113 . 1 1 12 12 DT H6 H 1 7.920 0.012 . . . . . A 12 DT H6 . 34071 1 114 . 1 1 12 12 DT H71 H 1 1.990 0.011 . . . . . A 12 DT H71 . 34071 1 115 . 1 1 12 12 DT H72 H 1 1.990 0.011 . . . . . A 12 DT H72 . 34071 1 116 . 1 1 12 12 DT H73 H 1 1.990 0.011 . . . . . A 12 DT H73 . 34071 1 117 . 1 1 13 13 DT H1' H 1 6.100 0.008 . . . . . A 13 DT H1' . 34071 1 118 . 1 1 13 13 DT H2' H 1 2.060 0.010 . . . . . A 13 DT H2' . 34071 1 119 . 1 1 13 13 DT H2'' H 1 2.741 0.007 . . . . . A 13 DT H2'' . 34071 1 120 . 1 1 13 13 DT H3 H 1 11.331 0.017 . . . . . A 13 DT H3 . 34071 1 121 . 1 1 13 13 DT H3' H 1 4.920 0.007 . . . . . A 13 DT H3' . 34071 1 122 . 1 1 13 13 DT H4' H 1 4.290 0.007 . . . . . A 13 DT H4' . 34071 1 123 . 1 1 13 13 DT H5' H 1 3.932 0.002 . . . . . A 13 DT H5' . 34071 1 124 . 1 1 13 13 DT H5'' H 1 4.240 0.010 . . . . . A 13 DT H5'' . 34071 1 125 . 1 1 13 13 DT H6 H 1 7.200 0.050 . . . . . A 13 DT H6 . 34071 1 126 . 1 1 13 13 DT H71 H 1 0.940 0.019 . . . . . A 13 DT H71 . 34071 1 127 . 1 1 13 13 DT H72 H 1 0.940 0.019 . . . . . A 13 DT H72 . 34071 1 128 . 1 1 13 13 DT H73 H 1 0.940 0.019 . . . . . A 13 DT H73 . 34071 1 129 . 1 1 14 14 DG H1 H 1 12.181 0.006 . . . . . A 14 DG H1 . 34071 1 130 . 1 1 14 14 DG H1' H 1 6.090 0.020 . . . . . A 14 DG H1' . 34071 1 131 . 1 1 14 14 DG H2' H 1 3.500 0.007 . . . . . A 14 DG H2' . 34071 1 132 . 1 1 14 14 DG H2'' H 1 2.980 0.012 . . . . . A 14 DG H2'' . 34071 1 133 . 1 1 14 14 DG H3' H 1 4.930 0.003 . . . . . A 14 DG H3' . 34071 1 134 . 1 1 14 14 DG H4' H 1 4.440 0.018 . . . . . A 14 DG H4' . 34071 1 135 . 1 1 14 14 DG H5' H 1 4.280 0.000 . . . . . A 14 DG H5' . 34071 1 136 . 1 1 14 14 DG H5'' H 1 4.280 0.000 . . . . . A 14 DG H5'' . 34071 1 137 . 1 1 14 14 DG H8 H 1 7.485 0.005 . . . . . A 14 DG H8 . 34071 1 138 . 1 1 15 15 DG H1 H 1 12.350 0.014 . . . . . A 15 DG H1 . 34071 1 139 . 1 1 15 15 DG H1' H 1 6.160 0.018 . . . . . A 15 DG H1' . 34071 1 140 . 1 1 15 15 DG H2' H 1 2.700 0.000 . . . . . A 15 DG H2' . 34071 1 141 . 1 1 15 15 DG H2'' H 1 2.450 0.017 . . . . . A 15 DG H2'' . 34071 1 142 . 1 1 15 15 DG H3' H 1 4.810 0.004 . . . . . A 15 DG H3' . 34071 1 143 . 1 1 15 15 DG H4' H 1 4.280 0.012 . . . . . A 15 DG H4' . 34071 1 144 . 1 1 15 15 DG H5' H 1 4.190 0.000 . . . . . A 15 DG H5' . 34071 1 145 . 1 1 15 15 DG H5'' H 1 4.190 0.000 . . . . . A 15 DG H5'' . 34071 1 146 . 1 1 15 15 DG H8 H 1 8.090 0.009 . . . . . A 15 DG H8 . 34071 1 stop_ save_