################################### # 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 34051 _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' . . . 34051 1 2 '1D 1H-15N HSQC' . . . 34051 1 3 '2D 1H-15N HSQC' . . . 34051 1 4 '2D 1H-13C HSQC' . . . 34051 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 6.063 0.012 9 1 . . . A 1 DG H1' . 34051 1 2 . 1 1 1 1 DG H2' H 1 2.635 0.003 13 1 . . . A 1 DG H2' . 34051 1 3 . 1 1 1 1 DG H2'' H 1 2.764 0.007 13 1 . . . A 1 DG H2'' . 34051 1 4 . 1 1 1 1 DG H3' H 1 4.859 0.006 8 1 . . . A 1 DG H3' . 34051 1 5 . 1 1 1 1 DG H4' H 1 4.323 0.004 3 1 . . . A 1 DG H4' . 34051 1 6 . 1 1 1 1 DG H5' H 1 4.133 0 1 1 . . . A 1 DG H5' . 34051 1 7 . 1 1 1 1 DG H5'' H 1 3.801 0.002 3 1 . . . A 1 DG H5'' . 34051 1 8 . 1 1 1 1 DG H8 H 1 7.885 0.006 15 1 . . . A 1 DG H8 . 34051 1 9 . 1 1 2 2 DC H1' H 1 6.132 0.014 10 1 . . . A 2 DC H1' . 34051 1 10 . 1 1 2 2 DC H2' H 1 1.625 0.009 17 1 . . . A 2 DC H2' . 34051 1 11 . 1 1 2 2 DC H2'' H 1 2.226 0.003 11 1 . . . A 2 DC H2'' . 34051 1 12 . 1 1 2 2 DC H3' H 1 4.873 0.01 7 1 . . . A 2 DC H3' . 34051 1 13 . 1 1 2 2 DC H5 H 1 5.209 0.003 6 1 . . . A 2 DC H5 . 34051 1 14 . 1 1 2 2 DC H5' H 1 4.145 0.002 2 1 . . . A 2 DC H5' . 34051 1 15 . 1 1 2 2 DC H5'' H 1 4.309 0.006 2 1 . . . A 2 DC H5'' . 34051 1 16 . 1 1 2 2 DC H6 H 1 7.194 0.013 22 1 . . . A 2 DC H6 . 34051 1 17 . 1 1 2 2 DC H41 H 1 8.562 0.014 7 1 . . . A 2 DC H41 . 34051 1 18 . 1 1 2 2 DC H42 H 1 7.053 0.009 7 1 . . . A 2 DC H42 . 34051 1 19 . 1 1 3 3 DG H1 H 1 10.603 0.014 15 1 . . . A 3 DG H1 . 34051 1 20 . 1 1 3 3 DG H1' H 1 6.199 0.016 11 1 . . . A 3 DG H1' . 34051 1 21 . 1 1 3 3 DG H2' H 1 3.013 0.009 8 1 . . . A 3 DG H2' . 34051 1 22 . 1 1 3 3 DG H2'' H 1 2.866 0.012 7 1 . . . A 3 DG H2'' . 34051 1 23 . 1 1 3 3 DG H3' H 1 5.174 0.008 2 1 . . . A 3 DG H3' . 34051 1 24 . 1 1 3 3 DG H4' H 1 4.663 0.008 3 1 . . . A 3 DG H4' . 34051 1 25 . 1 1 3 3 DG H5' H 1 4.181 0.003 2 1 . . . A 3 DG H5' . 34051 1 26 . 1 1 3 3 DG H5'' H 1 4.264 0.004 3 1 . . . A 3 DG H5'' . 34051 1 27 . 1 1 3 3 DG H8 H 1 8.315 0.011 23 1 . . . A 3 DG H8 . 34051 1 28 . 1 1 3 3 DG H21 H 1 9.525 0.009 11 1 . . . A 3 DG H21 . 34051 1 29 . 1 1 3 3 DG H22 H 1 8.395 0.01 15 1 . . . A 3 DG H22 . 34051 1 30 . 1 1 4 4 DA H1' H 1 5.673 0.01 10 1 . . . A 4 DA H1' . 34051 1 31 . 1 1 4 4 DA H2 H 1 7.979 0.012 10 1 . . . A 4 DA H2 . 34051 1 32 . 1 1 4 4 DA H2' H 1 0.839 0.012 20 1 . . . A 4 DA H2' . 34051 1 33 . 1 1 4 4 DA H2'' H 1 2.1 0.006 10 1 . . . A 4 DA H2'' . 34051 1 34 . 1 1 4 4 DA H3' H 1 4.781 0.008 6 1 . . . A 4 DA H3' . 34051 1 35 . 1 1 4 4 DA H4' H 1 4.654 0.009 3 1 . . . A 4 DA H4' . 34051 1 36 . 1 1 4 4 DA H5' H 1 4.139 0.003 6 1 . . . A 4 DA H5' . 34051 1 37 . 1 1 4 4 DA H5'' H 1 4.396 0.002 7 1 . . . A 4 DA H5'' . 34051 1 38 . 1 1 4 4 DA H8 H 1 7.445 0.016 21 1 . . . A 4 DA H8 . 34051 1 39 . 1 1 4 4 DA H61 H 1 6.201 0.014 3 1 . . . A 4 DA H61 . 34051 1 40 . 1 1 4 4 DA H62 H 1 5.752 0 3 1 . . . A 4 DA H62 . 34051 1 41 . 1 1 5 5 DG H1 H 1 12.854 0.008 16 1 . . . A 5 DG H1 . 34051 1 42 . 1 1 5 5 DG H1' H 1 5.623 0.011 12 1 . . . A 5 DG H1' . 34051 1 43 . 1 1 5 5 DG H2' H 1 1.633 0.003 17 1 . . . A 5 DG H2' . 34051 1 44 . 1 1 5 5 DG H2'' H 1 1.843 0.002 16 1 . . . A 5 DG H2'' . 34051 1 45 . 1 1 5 5 DG H3' H 1 4.758 0.017 8 1 . . . A 5 DG H3' . 34051 1 46 . 1 1 5 5 DG H4' H 1 4.302 0.016 5 1 . . . A 5 DG H4' . 34051 1 47 . 1 1 5 5 DG H5' H 1 4.124 0.008 9 1 . . . A 5 DG H5' . 34051 1 48 . 1 1 5 5 DG H5'' H 1 3.982 0.016 10 1 . . . A 5 DG H5'' . 34051 1 49 . 1 1 5 5 DG H8 H 1 7.48 0.002 16 1 . . . A 5 DG H8 . 34051 1 50 . 1 1 5 5 DG H21 H 1 6.283 0.005 2 1 . . . A 5 DG H21 . 34051 1 51 . 1 1 5 5 DG H22 H 1 5.577 0.012 4 1 . . . A 5 DG H22 . 34051 1 52 . 1 1 6 6 DG H1' H 1 5.68 0.019 4 1 . . . A 6 DG H1' . 34051 1 53 . 1 1 6 6 DG H2' H 1 2.797 0.016 7 1 . . . A 6 DG H2' . 34051 1 54 . 1 1 6 6 DG H2'' H 1 2.418 0.007 11 1 . . . A 6 DG H2'' . 34051 1 55 . 1 1 6 6 DG H3' H 1 4.854 0.001 2 1 . . . A 6 DG H3' . 34051 1 56 . 1 1 6 6 DG H8 H 1 7.994 0.012 13 1 . . . A 6 DG H8 . 34051 1 57 . 1 1 7 7 DG H1' H 1 5.399 0.003 9 1 . . . A 7 DG H1' . 34051 1 58 . 1 1 7 7 DG H2' H 1 2.486 0.002 3 1 . . . A 7 DG H2' . 34051 1 59 . 1 1 7 7 DG H2'' H 1 2.564 0 2 1 . . . A 7 DG H2'' . 34051 1 60 . 1 1 7 7 DG H3' H 1 4.786 0.002 2 1 . . . A 7 DG H3' . 34051 1 61 . 1 1 7 7 DG H4' H 1 4.391 0 1 1 . . . A 7 DG H4' . 34051 1 62 . 1 1 7 7 DG H5' H 1 4.122 0 1 1 . . . A 7 DG H5' . 34051 1 63 . 1 1 7 7 DG H5'' H 1 4.024 0 1 1 . . . A 7 DG H5'' . 34051 1 64 . 1 1 7 7 DG H8 H 1 7.839 0.012 9 1 . . . A 7 DG H8 . 34051 1 65 . 1 1 8 8 DA H1' H 1 6.295 0.002 9 1 . . . A 8 DA H1' . 34051 1 66 . 1 1 8 8 DA H2' H 1 2.559 0.002 8 1 . . . A 8 DA H2' . 34051 1 67 . 1 1 8 8 DA H2'' H 1 2.691 0.003 7 1 . . . A 8 DA H2'' . 34051 1 68 . 1 1 8 8 DA H3' H 1 4.783 0.004 4 1 . . . A 8 DA H3' . 34051 1 69 . 1 1 8 8 DA H4' H 1 3.863 0.009 2 1 . . . A 8 DA H4' . 34051 1 70 . 1 1 8 8 DA H8 H 1 8.182 0.012 13 1 . . . A 8 DA H8 . 34051 1 71 . 1 1 9 9 DG H1 H 1 11.457 0.014 5 1 . . . A 9 DG H1 . 34051 1 72 . 1 1 9 9 DG H1' H 1 6.208 0.014 10 1 . . . A 9 DG H1' . 34051 1 73 . 1 1 9 9 DG H2' H 1 2.737 0.008 10 1 . . . A 9 DG H2' . 34051 1 74 . 1 1 9 9 DG H2'' H 1 2.94 0.009 13 1 . . . A 9 DG H2'' . 34051 1 75 . 1 1 9 9 DG H3' H 1 4.911 0.001 4 1 . . . A 9 DG H3' . 34051 1 76 . 1 1 9 9 DG H4' H 1 4.464 0.001 3 1 . . . A 9 DG H4' . 34051 1 77 . 1 1 9 9 DG H5' H 1 4.001 0.001 3 1 . . . A 9 DG H5' . 34051 1 78 . 1 1 9 9 DG H5'' H 1 4.197 0.003 2 1 . . . A 9 DG H5'' . 34051 1 79 . 1 1 9 9 DG H8 H 1 8.11 0.011 14 1 . . . A 9 DG H8 . 34051 1 80 . 1 1 10 10 DC H1' H 1 6.018 0.013 9 1 . . . A 10 DC H1' . 34051 1 81 . 1 1 10 10 DC H2' H 1 1.518 0.003 16 1 . . . A 10 DC H2' . 34051 1 82 . 1 1 10 10 DC H2'' H 1 2.185 0.008 12 1 . . . A 10 DC H2'' . 34051 1 83 . 1 1 10 10 DC H3' H 1 4.857 0.002 6 1 . . . A 10 DC H3' . 34051 1 84 . 1 1 10 10 DC H5 H 1 5.189 0.008 5 1 . . . A 10 DC H5 . 34051 1 85 . 1 1 10 10 DC H5' H 1 4.275 0.013 5 1 . . . A 10 DC H5' . 34051 1 86 . 1 1 10 10 DC H5'' H 1 4.201 0.007 6 1 . . . A 10 DC H5'' . 34051 1 87 . 1 1 10 10 DC H6 H 1 7.13 0.015 23 1 . . . A 10 DC H6 . 34051 1 88 . 1 1 10 10 DC H41 H 1 8.385 0.008 11 1 . . . A 10 DC H41 . 34051 1 89 . 1 1 10 10 DC H42 H 1 7.026 0.004 11 1 . . . A 10 DC H42 . 34051 1 90 . 1 1 11 11 DG H1 H 1 10.604 0.015 15 1 . . . A 11 DG H1 . 34051 1 91 . 1 1 11 11 DG H1' H 1 6.198 0.017 14 1 . . . A 11 DG H1' . 34051 1 92 . 1 1 11 11 DG H2' H 1 2.858 0.011 13 1 . . . A 11 DG H2' . 34051 1 93 . 1 1 11 11 DG H2'' H 1 3.004 0.01 13 1 . . . A 11 DG H2'' . 34051 1 94 . 1 1 11 11 DG H3' H 1 5.151 0.003 4 1 . . . A 11 DG H3' . 34051 1 95 . 1 1 11 11 DG H4' H 1 4.658 0.001 5 1 . . . A 11 DG H4' . 34051 1 96 . 1 1 11 11 DG H5' H 1 4.184 0.004 2 1 . . . A 11 DG H5' . 34051 1 97 . 1 1 11 11 DG H5'' H 1 4.257 0.004 2 1 . . . A 11 DG H5'' . 34051 1 98 . 1 1 11 11 DG H8 H 1 8.27 0.004 24 1 . . . A 11 DG H8 . 34051 1 99 . 1 1 11 11 DG H21 H 1 9.455 0.005 10 1 . . . A 11 DG H21 . 34051 1 100 . 1 1 11 11 DG H22 H 1 8.409 0.005 15 1 . . . A 11 DG H22 . 34051 1 101 . 1 1 12 12 DA H1' H 1 5.65 0.007 9 1 . . . A 12 DA H1' . 34051 1 102 . 1 1 12 12 DA H2 H 1 7.956 0.007 9 1 . . . A 12 DA H2 . 34051 1 103 . 1 1 12 12 DA H2' H 1 0.962 0.012 18 1 . . . A 12 DA H2' . 34051 1 104 . 1 1 12 12 DA H2'' H 1 2.215 0.008 16 1 . . . A 12 DA H2'' . 34051 1 105 . 1 1 12 12 DA H3' H 1 4.851 0.001 4 1 . . . A 12 DA H3' . 34051 1 106 . 1 1 12 12 DA H4' H 1 4.662 0 1 1 . . . A 12 DA H4' . 34051 1 107 . 1 1 12 12 DA H5' H 1 4.395 0.004 7 1 . . . A 12 DA H5' . 34051 1 108 . 1 1 12 12 DA H5'' H 1 4.127 0.012 6 1 . . . A 12 DA H5'' . 34051 1 109 . 1 1 12 12 DA H8 H 1 7.472 0.005 23 1 . . . A 12 DA H8 . 34051 1 110 . 1 1 12 12 DA H61 H 1 6.195 0.015 3 1 . . . A 12 DA H61 . 34051 1 111 . 1 1 12 12 DA H62 H 1 5.736 0 3 1 . . . A 12 DA H62 . 34051 1 112 . 1 1 13 13 DG H1 H 1 13.001 0.003 12 1 . . . A 13 DG H1 . 34051 1 113 . 1 1 13 13 DG H1' H 1 5.325 0.006 11 1 . . . A 13 DG H1' . 34051 1 114 . 1 1 13 13 DG H2' H 1 2.1 0.004 15 1 . . . A 13 DG H2' . 34051 1 115 . 1 1 13 13 DG H2'' H 1 2.291 0.004 12 1 . . . A 13 DG H2'' . 34051 1 116 . 1 1 13 13 DG H3' H 1 4.854 0.003 5 1 . . . A 13 DG H3' . 34051 1 117 . 1 1 13 13 DG H4' H 1 4.283 0.009 8 1 . . . A 13 DG H4' . 34051 1 118 . 1 1 13 13 DG H5' H 1 4.021 0.011 7 1 . . . A 13 DG H5' . 34051 1 119 . 1 1 13 13 DG H5'' H 1 4.112 0.002 2 1 . . . A 13 DG H5'' . 34051 1 120 . 1 1 13 13 DG H8 H 1 7.751 0.004 16 1 . . . A 13 DG H8 . 34051 1 121 . 1 1 13 13 DG H21 H 1 9.526 0 1 1 . . . A 13 DG H21 . 34051 1 122 . 1 1 13 13 DG H22 H 1 5.645 0.009 4 1 . . . A 13 DG H22 . 34051 1 123 . 1 1 14 14 DG H1' H 1 5.768 0.003 10 1 . . . A 14 DG H1' . 34051 1 124 . 1 1 14 14 DG H2' H 1 2.544 0.009 9 1 . . . A 14 DG H2' . 34051 1 125 . 1 1 14 14 DG H2'' H 1 2.671 0.013 7 1 . . . A 14 DG H2'' . 34051 1 126 . 1 1 14 14 DG H3' H 1 4.974 0.013 7 1 . . . A 14 DG H3' . 34051 1 127 . 1 1 14 14 DG H4' H 1 4.393 0.004 2 1 . . . A 14 DG H4' . 34051 1 128 . 1 1 14 14 DG H5' H 1 4.072 0.007 2 1 . . . A 14 DG H5' . 34051 1 129 . 1 1 14 14 DG H5'' H 1 4.142 0 1 1 . . . A 14 DG H5'' . 34051 1 130 . 1 1 14 14 DG H8 H 1 7.784 0.012 17 1 . . . A 14 DG H8 . 34051 1 131 . 1 1 15 15 DG H1' H 1 6.032 0.002 7 1 . . . A 15 DG H1' . 34051 1 132 . 1 1 15 15 DG H2' H 1 2.36 0.018 10 1 . . . A 15 DG H2' . 34051 1 133 . 1 1 15 15 DG H2'' H 1 2.54 0.015 5 1 . . . A 15 DG H2'' . 34051 1 134 . 1 1 15 15 DG H3' H 1 4.655 0.005 6 1 . . . A 15 DG H3' . 34051 1 135 . 1 1 15 15 DG H5' H 1 4.194 0 1 1 . . . A 15 DG H5' . 34051 1 136 . 1 1 15 15 DG H5'' H 1 4.072 0.007 2 1 . . . A 15 DG H5'' . 34051 1 137 . 1 1 15 15 DG H8 H 1 7.902 0.013 10 1 . . . A 15 DG H8 . 34051 1 stop_ save_