################################### # 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 36434 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' 1 $sample_1 isotropic 36434 1 2 '2D HOHAHA' 1 $sample_1 isotropic 36434 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 G H1' H 1 5.686 0.0019 . 1 . . . . A 1 G H1' . 36434 1 2 . 1 . 1 1 1 G H2' H 1 4.850 0.003 . 1 . . . . A 1 G H2' . 36434 1 3 . 1 . 1 1 1 G H3' H 1 4.519 0.0045 . 1 . . . . A 1 G H3' . 36434 1 4 . 1 . 1 1 1 G H4' H 1 4.311 0.000 . 1 . . . . A 1 G H4' . 36434 1 5 . 1 . 1 1 1 G H5' H 1 3.990 0.000 . 1 . . . . A 1 G H5' . 36434 1 6 . 1 . 1 1 1 G H5'' H 1 3.885 0.000 . 1 . . . . A 1 G H5'' . 36434 1 7 . 1 . 1 2 2 G H1 H 1 12.490 0.0024 . 1 . . . . A 2 G H1 . 36434 1 8 . 1 . 1 2 2 G H1' H 1 5.859 0.0013 . 1 . . . . A 2 G H1' . 36434 1 9 . 1 . 1 2 2 G H2' H 1 4.638 0.0036 . 1 . . . . A 2 G H2' . 36434 1 10 . 1 . 1 2 2 G H3' H 1 4.523 0.002 . 1 . . . . A 2 G H3' . 36434 1 11 . 1 . 1 3 3 A H1' H 1 5.997 0.0013 . 1 . . . . A 3 A H1' . 36434 1 12 . 1 . 1 3 3 A H2 H 1 7.796 0.0017 . 1 . . . . A 3 A H2 . 36434 1 13 . 1 . 1 3 3 A H2' H 1 4.468 0.0005 . 1 . . . . A 3 A H2' . 36434 1 14 . 1 . 1 3 3 A H3' H 1 4.644 0.0017 . 1 . . . . A 3 A H3' . 36434 1 15 . 1 . 1 4 4 U H1' H 1 5.756 0.000 . 1 . . . . A 4 U H1' . 36434 1 16 . 1 . 1 4 4 U H2' H 1 4.303 0.000 . 1 . . . . A 4 U H2' . 36434 1 17 . 1 . 1 4 4 U H3 H 1 13.370 0.002 . 1 . . . . A 4 U H3 . 36434 1 18 . 1 . 1 4 4 U H5 H 1 5.171 0.0041 . 1 . . . . A 4 U H5 . 36434 1 19 . 1 . 1 4 4 U H6 H 1 7.513 0.0022 . 1 . . . . A 4 U H6 . 36434 1 20 . 1 . 1 5 5 G H1 H 1 12.390 0.0031 . 1 . . . . A 5 G H1 . 36434 1 21 . 1 . 1 5 5 G H1' H 1 5.567 0.002 . 1 . . . . A 5 G H1' . 36434 1 22 . 1 . 1 6 6 C H1' H 1 5.336 0.0012 . 1 . . . . A 6 C H1' . 36434 1 23 . 1 . 1 6 6 C H5 H 1 5.145 0.0018 . 1 . . . . A 6 C H5 . 36434 1 24 . 1 . 1 6 6 C H6 H 1 7.498 0.0028 . 1 . . . . A 6 C H6 . 36434 1 25 . 1 . 1 6 6 C H41 H 1 8.436 0.0018 . 1 . . . . A 6 C H41 . 36434 1 26 . 1 . 1 6 6 C H42 H 1 6.648 0.0007 . 1 . . . . A 6 C H42 . 36434 1 27 . 1 . 1 7 7 U H1' H 1 5.529 0.0076 . 1 . . . . A 7 U H1' . 36434 1 28 . 1 . 1 7 7 U H5 H 1 5.250 0.0038 . 1 . . . . A 7 U H5 . 36434 1 29 . 1 . 1 7 7 U H6 H 1 7.725 0.0026 . 1 . . . . A 7 U H6 . 36434 1 30 . 1 . 1 8 8 U H1' H 1 5.909 0.0074 . 1 . . . . A 8 U H1' . 36434 1 31 . 1 . 1 8 8 U H2' H 1 4.463 0.0053 . 1 . . . . A 8 U H2' . 36434 1 32 . 1 . 1 8 8 U H3' H 1 4.495 0.0176 . 1 . . . . A 8 U H3' . 36434 1 33 . 1 . 1 8 8 U H5 H 1 5.799 0.004 . 1 . . . . A 8 U H5 . 36434 1 34 . 1 . 1 8 8 U H6 H 1 7.886 0.0074 . 1 . . . . A 8 U H6 . 36434 1 35 . 1 . 1 9 9 A H1' H 1 5.436 0.001 . 1 . . . . A 9 A H1' . 36434 1 36 . 1 . 1 9 9 A H2 H 1 7.340 0.000 . 1 . . . . A 9 A H2 . 36434 1 37 . 1 . 1 10 10 C H1' H 1 5.725 0.0049 . 1 . . . . A 10 C H1' . 36434 1 38 . 1 . 1 10 10 C H2' H 1 4.727 0.0108 . 1 . . . . A 10 C H2' . 36434 1 39 . 1 . 1 10 10 C H3' H 1 4.473 0.0005 . 1 . . . . A 10 C H3' . 36434 1 40 . 1 . 1 10 10 C H5 H 1 5.808 0.0019 . 1 . . . . A 10 C H5 . 36434 1 41 . 1 . 1 10 10 C H6 H 1 7.869 0.0079 . 1 . . . . A 10 C H6 . 36434 1 42 . 1 . 1 11 11 U H1' H 1 5.947 0.0051 . 1 . . . . A 11 U H1' . 36434 1 43 . 1 . 1 11 11 U H2' H 1 4.263 0.1412 . 1 . . . . A 11 U H2' . 36434 1 44 . 1 . 1 11 11 U H3' H 1 4.542 0.007 . 1 . . . . A 11 U H3' . 36434 1 45 . 1 . 1 11 11 U H5 H 1 5.800 0.0065 . 1 . . . . A 11 U H5 . 36434 1 46 . 1 . 1 11 11 U H6 H 1 7.772 0.0044 . 1 . . . . A 11 U H6 . 36434 1 47 . 1 . 1 12 12 C H1' H 1 5.725 0.000 . 1 . . . . A 12 C H1' . 36434 1 48 . 1 . 1 12 12 C H5 H 1 5.316 0.0058 . 1 . . . . A 12 C H5 . 36434 1 49 . 1 . 1 12 12 C H6 H 1 7.426 0.001 . 1 . . . . A 12 C H6 . 36434 1 50 . 1 . 1 13 13 A H1' H 1 5.875 0.0029 . 1 . . . . A 13 A H1' . 36434 1 51 . 1 . 1 13 13 A H2 H 1 7.338 0.0025 . 1 . . . . A 13 A H2 . 36434 1 52 . 1 . 1 13 13 A H2' H 1 4.700 0.0017 . 1 . . . . A 13 A H2' . 36434 1 53 . 1 . 1 13 13 A H3' H 1 4.554 0.0022 . 1 . . . . A 13 A H3' . 36434 1 54 . 1 . 1 14 14 G H1 H 1 13.290 0.0054 . 1 . . . . A 14 G H1 . 36434 1 55 . 1 . 1 14 14 G H1' H 1 5.718 0.0015 . 1 . . . . A 14 G H1' . 36434 1 56 . 1 . 1 14 14 G H2' H 1 4.226 0.0009 . 1 . . . . A 14 G H2' . 36434 1 57 . 1 . 1 14 14 G H3' H 1 4.603 0.0028 . 1 . . . . A 14 G H3' . 36434 1 58 . 1 . 1 15 15 C H1' H 1 5.702 0.0064 . 1 . . . . A 15 C H1' . 36434 1 59 . 1 . 1 15 15 C H2' H 1 3.849 0.0005 . 1 . . . . A 15 C H2' . 36434 1 60 . 1 . 1 15 15 C H3' H 1 4.371 0.0016 . 1 . . . . A 15 C H3' . 36434 1 61 . 1 . 1 15 15 C H5 H 1 5.244 0.0045 . 1 . . . . A 15 C H5 . 36434 1 62 . 1 . 1 15 15 C H6 H 1 7.288 0.0013 . 1 . . . . A 15 C H6 . 36434 1 63 . 1 . 1 15 15 C H41 H 1 8.142 0.0025 . 1 . . . . A 15 C H41 . 36434 1 64 . 1 . 1 15 15 C H42 H 1 7.063 0.002 . 1 . . . . A 15 C H42 . 36434 1 65 . 1 . 1 16 16 C H1' H 1 6.240 0.0021 . 1 . . . . A 16 C H1' . 36434 1 66 . 1 . 1 16 16 C H2' H 1 4.450 0.0096 . 1 . . . . A 16 C H2' . 36434 1 67 . 1 . 1 16 16 C H3' H 1 4.673 0.1303 . 1 . . . . A 16 C H3' . 36434 1 68 . 1 . 1 16 16 C H4' H 1 4.576 0.000 . 1 . . . . A 16 C H4' . 36434 1 69 . 1 . 1 16 16 C H5 H 1 6.126 0.002 . 1 . . . . A 16 C H5 . 36434 1 70 . 1 . 1 16 16 C H6 H 1 7.969 0.0053 . 1 . . . . A 16 C H6 . 36434 1 71 . 1 . 1 17 17 A H1' H 1 5.568 0.000 . 1 . . . . A 17 A H1' . 36434 1 72 . 1 . 1 17 17 A H2 H 1 7.375 0.0007 . 1 . . . . A 17 A H2 . 36434 1 73 . 1 . 1 17 17 A H61 H 1 7.510 0.0011 . 1 . . . . A 17 A H61 . 36434 1 74 . 1 . 1 17 17 A H62 H 1 6.818 0.0024 . 1 . . . . A 17 A H62 . 36434 1 75 . 1 . 1 18 18 U H1' H 1 5.539 0.0025 . 1 . . . . A 18 U H1' . 36434 1 76 . 1 . 1 18 18 U H3 H 1 14.280 0.0033 . 1 . . . . A 18 U H3 . 36434 1 77 . 1 . 1 18 18 U H5 H 1 4.983 0.004 . 1 . . . . A 18 U H5 . 36434 1 78 . 1 . 1 18 18 U H6 H 1 7.636 0.0034 . 1 . . . . A 18 U H6 . 36434 1 79 . 1 . 1 19 19 C H1' H 1 5.566 0.000 . 1 . . . . A 19 C H1' . 36434 1 80 . 1 . 1 19 19 C H5 H 1 5.570 0.0035 . 1 . . . . A 19 C H5 . 36434 1 81 . 1 . 1 19 19 C H6 H 1 7.834 0.0024 . 1 . . . . A 19 C H6 . 36434 1 82 . 1 . 1 19 19 C H41 H 1 8.375 0.0045 . 1 . . . . A 19 C H41 . 36434 1 83 . 1 . 1 19 19 C H42 H 1 6.949 0.0016 . 1 . . . . A 19 C H42 . 36434 1 84 . 1 . 1 20 20 C H1' H 1 5.684 0.0093 . 1 . . . . A 20 C H1' . 36434 1 85 . 1 . 1 20 20 C H2' H 1 4.010 0.005 . 1 . . . . A 20 C H2' . 36434 1 86 . 1 . 1 20 20 C H3' H 1 4.416 0.0029 . 1 . . . . A 20 C H3' . 36434 1 87 . 1 . 1 20 20 C H5 H 1 5.468 0.0026 . 1 . . . . A 20 C H5 . 36434 1 88 . 1 . 1 20 20 C H6 H 1 7.639 0.0018 . 1 . . . . A 20 C H6 . 36434 1 89 . 1 . 1 20 20 C H41 H 1 8.221 0.0044 . 1 . . . . A 20 C H41 . 36434 1 90 . 1 . 1 20 20 C H42 H 1 6.940 0.0008 . 1 . . . . A 20 C H42 . 36434 1 91 . 2 . 2 1 1 53D H10 H 1 6.899 0.0029 . 1 . . . . A 101 53D H10 . 36434 1 92 . 2 . 2 1 1 53D H11 H 1 2.495 0.0027 . 1 . . . . A 101 53D H11 . 36434 1 93 . 2 . 2 1 1 53D H121 H 1 0.745 0.0032 . 1 . . . . A 101 53D H121 . 36434 1 94 . 2 . 2 1 1 53D H132 H 1 0.423 0.0007 . 1 . . . . A 101 53D H132 . 36434 1 95 . 2 . 2 1 1 53D H131 H 1 0.365 0.0021 . 1 . . . . A 101 53D H131 . 36434 1 96 . 2 . 2 1 1 53D H151 H 1 3.011 0.0171 . 1 . . . . A 101 53D H151 . 36434 1 97 . 2 . 2 1 1 53D H161 H 1 3.589 0.0041 . 1 . . . . A 101 53D H161 . 36434 1 98 . 2 . 2 1 1 53D H162 H 1 3.167 0.0037 . 1 . . . . A 101 53D H162 . 36434 1 99 . 2 . 2 1 1 53D H181 H 1 2.888 0.0019 . 1 . . . . A 101 53D H181 . 36434 1 100 . 2 . 2 1 1 53D H191 H 1 3.441 0.0124 . 1 . . . . A 101 53D H191 . 36434 1 101 . 2 . 2 1 1 53D H201 H 1 3.251 0.0025 . 1 . . . . A 101 53D H201 . 36434 1 102 . 2 . 2 1 1 53D H211 H 1 1.328 0.0039 . 1 . . . . A 101 53D H211 . 36434 1 103 . 2 . 2 1 1 53D H212 H 1 1.328 0.0039 . 1 . . . . A 101 53D H212 . 36434 1 104 . 2 . 2 1 1 53D H213 H 1 1.328 0.0039 . 1 . . . . A 101 53D H213 . 36434 1 105 . 2 . 2 1 1 53D H23 H 1 10.050 0.0013 . 1 . . . . A 101 53D H23 . 36434 1 106 . 2 . 2 1 1 53D H241 H 1 3.468 0.0014 . 1 . . . . A 101 53D H241 . 36434 1 107 . 2 . 2 1 1 53D H251 H 1 2.112 0.0047 . 1 . . . . A 101 53D H251 . 36434 1 108 . 2 . 2 1 1 53D H261 H 1 3.298 0.0097 . 1 . . . . A 101 53D H261 . 36434 1 109 . 2 . 2 1 1 53D H281 H 1 2.954 0.0025 . 1 . . . . A 101 53D H281 . 36434 1 110 . 2 . 2 1 1 53D H282 H 1 2.954 0.0025 . 1 . . . . A 101 53D H282 . 36434 1 111 . 2 . 2 1 1 53D H283 H 1 2.954 0.0025 . 1 . . . . A 101 53D H283 . 36434 1 112 . 2 . 2 1 1 53D H6 H 1 7.815 0.0013 . 1 . . . . A 101 53D H6 . 36434 1 113 . 2 . 2 1 1 53D H7 H 1 6.636 0.0033 . 1 . . . . A 101 53D H7 . 36434 1 stop_ save_