################################### # 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 17326 _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-13C HSQC' . . . 17326 1 2 '2D 1H-1H TOCSY' . . . 17326 1 3 '2D 1H-1H NOESY' . . . 17326 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 G H1' H 1 5.784 0.009 . 1 . . . . 1 G H1' . 17326 1 2 . 1 1 1 1 G H8 H 1 8.090 0.006 . 1 . . . . 1 G H8 . 17326 1 3 . 1 1 1 1 G C1' C 13 91.476 0.2 . 1 . . . . 1 G C1' . 17326 1 4 . 1 1 1 1 G C8 C 13 138.937 0.2 . 1 . . . . 1 G C8 . 17326 1 5 . 1 1 2 2 G H1 H 1 12.902 0.001 . 1 . . . . 2 G H1 . 17326 1 6 . 1 1 2 2 G H1' H 1 5.899 0.005 . 1 . . . . 2 G H1' . 17326 1 7 . 1 1 2 2 G H8 H 1 7.532 0.003 . 1 . . . . 2 G H8 . 17326 1 8 . 1 1 2 2 G C1' C 13 92.822 0.2 . 1 . . . . 2 G C1' . 17326 1 9 . 1 1 2 2 G C8 C 13 136.755 0.2 . 1 . . . . 2 G C8 . 17326 1 10 . 1 1 3 3 G H1 H 1 13.315 0.015 . 1 . . . . 3 G H1 . 17326 1 11 . 1 1 3 3 G H1' H 1 5.769 0.003 . 1 . . . . 3 G H1' . 17326 1 12 . 1 1 3 3 G H8 H 1 7.262 0.005 . 1 . . . . 3 G H8 . 17326 1 13 . 1 1 3 3 G C1' C 13 92.815 0.2 . 1 . . . . 3 G C1' . 17326 1 14 . 1 1 3 3 G C8 C 13 136.031 0.2 . 1 . . . . 3 G C8 . 17326 1 15 . 1 1 4 4 C H1' H 1 5.513 0.02 . 1 . . . . 4 C H1' . 17326 1 16 . 1 1 4 4 C H5 H 1 5.247 0.004 . 1 . . . . 4 C H5 . 17326 1 17 . 1 1 4 4 C H6 H 1 7.551 0.005 . 1 . . . . 4 C H6 . 17326 1 18 . 1 1 4 4 C C1' C 13 94.073 0.2 . 1 . . . . 4 C C1' . 17326 1 19 . 1 1 4 4 C C5 C 13 97.299 0.2 . 1 . . . . 4 C C5 . 17326 1 20 . 1 1 4 4 C C6 C 13 140.940 0.2 . 1 . . . . 4 C C6 . 17326 1 21 . 1 1 5 5 U H1' H 1 5.534 0.02 . 1 . . . . 5 U H1' . 17326 1 22 . 1 1 5 5 U H3 H 1 14.050 0.003 . 1 . . . . 5 U H3 . 17326 1 23 . 1 1 5 5 U H5 H 1 5.433 0.005 . 1 . . . . 5 U H5 . 17326 1 24 . 1 1 5 5 U H6 H 1 7.821 0.006 . 1 . . . . 5 U H6 . 17326 1 25 . 1 1 5 5 U C1' C 13 94.092 0.2 . 1 . . . . 5 U C1' . 17326 1 26 . 1 1 5 5 U C5 C 13 103.623 0.2 . 1 . . . . 5 U C5 . 17326 1 27 . 1 1 5 5 U C6 C 13 142.010 0.2 . 1 . . . . 5 U C6 . 17326 1 28 . 1 1 6 6 U H1' H 1 5.584 0.003 . 1 . . . . 6 U H1' . 17326 1 29 . 1 1 6 6 U H3 H 1 13.779 0.004 . 1 . . . . 6 U H3 . 17326 1 30 . 1 1 6 6 U H5 H 1 5.556 0.006 . 1 . . . . 6 U H5 . 17326 1 31 . 1 1 6 6 U H6 H 1 7.970 0.006 . 1 . . . . 6 U H6 . 17326 1 32 . 1 1 6 6 U C1' C 13 93.633 0.2 . 1 . . . . 6 U C1' . 17326 1 33 . 1 1 6 6 U C5 C 13 103.221 0.2 . 1 . . . . 6 U C5 . 17326 1 34 . 1 1 6 6 U C6 C 13 142.563 0.2 . 1 . . . . 6 U C6 . 17326 1 35 . 1 1 7 7 C H1' H 1 5.460 0.002 . 1 . . . . 7 C H1' . 17326 1 36 . 1 1 7 7 C H5 H 1 5.563 0.02 . 1 . . . . 7 C H5 . 17326 1 37 . 1 1 7 7 C H6 H 1 7.711 0.005 . 1 . . . . 7 C H6 . 17326 1 38 . 1 1 7 7 C C1' C 13 93.720 0.2 . 1 . . . . 7 C C1' . 17326 1 39 . 1 1 7 7 C C5 C 13 97.767 0.2 . 1 . . . . 7 C C5 . 17326 1 40 . 1 1 7 7 C C6 C 13 141.259 0.2 . 1 . . . . 7 C C6 . 17326 1 41 . 1 1 8 8 A H1' H 1 5.800 0.001 . 1 . . . . 8 A H1' . 17326 1 42 . 1 1 8 8 A H2 H 1 7.277 0.003 . 1 . . . . 8 A H2 . 17326 1 43 . 1 1 8 8 A H8 H 1 7.886 0.001 . 1 . . . . 8 A H8 . 17326 1 44 . 1 1 8 8 A C1' C 13 92.040 0.2 . 1 . . . . 8 A C1' . 17326 1 45 . 1 1 8 8 A C2 C 13 153.858 0.2 . 1 . . . . 8 A C2 . 17326 1 46 . 1 1 8 8 A C8 C 13 139.652 0.2 . 1 . . . . 8 A C8 . 17326 1 47 . 1 1 9 9 C H1' H 1 5.062 0.027 . 1 . . . . 9 C H1' . 17326 1 48 . 1 1 9 9 C H5 H 1 5.513 0.003 . 1 . . . . 9 C H5 . 17326 1 49 . 1 1 9 9 C H6 H 1 7.414 0.003 . 1 . . . . 9 C H6 . 17326 1 50 . 1 1 9 9 C C1' C 13 93.077 0.2 . 1 . . . . 9 C C1' . 17326 1 51 . 1 1 9 9 C C5 C 13 97.820 0.2 . 1 . . . . 9 C C5 . 17326 1 52 . 1 1 9 9 C C6 C 13 141.948 0.2 . 1 . . . . 9 C C6 . 17326 1 53 . 1 1 10 10 G H1' H 1 5.391 0.008 . 1 . . . . 10 G H1' . 17326 1 54 . 1 1 10 10 G H8 H 1 7.662 0.003 . 1 . . . . 10 G H8 . 17326 1 55 . 1 1 10 10 G C1' C 13 89.978 0.2 . 1 . . . . 10 G C1' . 17326 1 56 . 1 1 10 10 G C8 C 13 140.940 0.2 . 1 . . . . 10 G C8 . 17326 1 57 . 1 1 11 11 G H1' H 1 5.678 0.007 . 1 . . . . 11 G H1' . 17326 1 58 . 1 1 11 11 G H8 H 1 7.824 0.004 . 1 . . . . 11 G H8 . 17326 1 59 . 1 1 11 11 G C1' C 13 89.846 0.2 . 1 . . . . 11 G C1' . 17326 1 60 . 1 1 11 11 G C8 C 13 140.052 0.2 . 1 . . . . 11 G C8 . 17326 1 61 . 1 1 12 12 A H1' H 1 5.926 0.007 . 1 . . . . 12 A H1' . 17326 1 62 . 1 1 12 12 A H2 H 1 8.012 0.001 . 1 . . . . 12 A H2 . 17326 1 63 . 1 1 12 12 A H8 H 1 8.276 0.006 . 1 . . . . 12 A H8 . 17326 1 64 . 1 1 12 12 A C1' C 13 89.848 0.2 . 1 . . . . 12 A C1' . 17326 1 65 . 1 1 12 12 A C2 C 13 155.027 0.2 . 1 . . . . 12 A C2 . 17326 1 66 . 1 1 12 12 A C8 C 13 141.962 0.2 . 1 . . . . 12 A C8 . 17326 1 67 . 1 1 13 13 U H1' H 1 5.932 0.005 . 1 . . . . 13 U H1' . 17326 1 68 . 1 1 13 13 U H5 H 1 5.660 0.019 . 1 . . . . 13 U H5 . 17326 1 69 . 1 1 13 13 U H6 H 1 7.719 0.011 . 1 . . . . 13 U H6 . 17326 1 70 . 1 1 13 13 U C1' C 13 90.301 0.2 . 1 . . . . 13 U C1' . 17326 1 71 . 1 1 13 13 U C5 C 13 104.791 0.2 . 1 . . . . 13 U C5 . 17326 1 72 . 1 1 13 13 U C6 C 13 143.051 0.2 . 1 . . . . 13 U C6 . 17326 1 73 . 1 1 14 14 G H1 H 1 11.589 0.02 . 1 . . . . 14 G H1 . 17326 1 74 . 1 1 14 14 G H1' H 1 5.723 0.002 . 1 . . . . 14 G H1' . 17326 1 75 . 1 1 14 14 G H8 H 1 7.850 0.02 . 1 . . . . 14 G H8 . 17326 1 76 . 1 1 14 14 G C1' C 13 92.721 0.2 . 1 . . . . 14 G C1' . 17326 1 77 . 1 1 14 14 G C8 C 13 137.639 0.2 . 1 . . . . 14 G C8 . 17326 1 78 . 1 1 15 15 A H1' H 1 5.854 0.001 . 1 . . . . 15 A H1' . 17326 1 79 . 1 1 15 15 A H2 H 1 7.051 0.002 . 1 . . . . 15 A H2 . 17326 1 80 . 1 1 15 15 A H8 H 1 7.736 0.003 . 1 . . . . 15 A H8 . 17326 1 81 . 1 1 15 15 A C1' C 13 92.804 0.2 . 1 . . . . 15 A C1' . 17326 1 82 . 1 1 15 15 A C2 C 13 152.786 0.2 . 1 . . . . 15 A C2 . 17326 1 83 . 1 1 15 15 A C8 C 13 139.578 0.2 . 1 . . . . 15 A C8 . 17326 1 84 . 1 1 16 16 A H1' H 1 5.817 0.02 . 1 . . . . 16 A H1' . 17326 1 85 . 1 1 16 16 A H2 H 1 7.400 0.001 . 1 . . . . 16 A H2 . 17326 1 86 . 1 1 16 16 A H8 H 1 7.602 0.007 . 1 . . . . 16 A H8 . 17326 1 87 . 1 1 16 16 A C1' C 13 92.565 0.2 . 1 . . . . 16 A C1' . 17326 1 88 . 1 1 16 16 A C2 C 13 153.093 0.2 . 1 . . . . 16 A C2 . 17326 1 89 . 1 1 16 16 A C8 C 13 138.925 0.2 . 1 . . . . 16 A C8 . 17326 1 90 . 1 1 17 17 G H1 H 1 13.486 0.002 . 1 . . . . 17 G H1 . 17326 1 91 . 1 1 17 17 G H1' H 1 5.564 0.002 . 1 . . . . 17 G H1' . 17326 1 92 . 1 1 17 17 G H8 H 1 7.125 0.007 . 1 . . . . 17 G H8 . 17326 1 93 . 1 1 17 17 G C1' C 13 92.651 0.2 . 1 . . . . 17 G C1' . 17326 1 94 . 1 1 17 17 G C8 C 13 135.686 0.2 . 1 . . . . 17 G C8 . 17326 1 95 . 1 1 18 18 C H1' H 1 5.487 0.001 . 1 . . . . 18 C H1' . 17326 1 96 . 1 1 18 18 C H5 H 1 5.153 0.002 . 1 . . . . 18 C H5 . 17326 1 97 . 1 1 18 18 C H6 H 1 7.568 0.007 . 1 . . . . 18 C H6 . 17326 1 98 . 1 1 18 18 C C1' C 13 94.089 0.2 . 1 . . . . 18 C C1' . 17326 1 99 . 1 1 18 18 C C5 C 13 97.093 0.2 . 1 . . . . 18 C C5 . 17326 1 100 . 1 1 18 18 C C6 C 13 141.007 0.2 . 1 . . . . 18 C C6 . 17326 1 101 . 1 1 19 19 C H1' H 1 5.479 0.02 . 1 . . . . 19 C H1' . 17326 1 102 . 1 1 19 19 C H5 H 1 5.470 0.003 . 1 . . . . 19 C H5 . 17326 1 103 . 1 1 19 19 C H6 H 1 7.743 0.002 . 1 . . . . 19 C H6 . 17326 1 104 . 1 1 19 19 C C1' C 13 93.982 0.2 . 1 . . . . 19 C C1' . 17326 1 105 . 1 1 19 19 C C5 C 13 97.832 0.2 . 1 . . . . 19 C C5 . 17326 1 106 . 1 1 19 19 C C6 C 13 141.431 0.2 . 1 . . . . 19 C C6 . 17326 1 107 . 1 1 20 20 C H1' H 1 5.747 0.002 . 1 . . . . 20 C H1' . 17326 1 108 . 1 1 20 20 C H3' H 1 4.157 0.02 . 1 . . . . 20 C H3' . 17326 1 109 . 1 1 20 20 C H5 H 1 5.494 0.003 . 1 . . . . 20 C H5 . 17326 1 110 . 1 1 20 20 C H6 H 1 7.661 0.003 . 1 . . . . 20 C H6 . 17326 1 111 . 1 1 20 20 C C1' C 13 92.778 0.2 . 1 . . . . 20 C C1' . 17326 1 112 . 1 1 20 20 C C3' C 13 69.743 0.2 . 1 . . . . 20 C C3' . 17326 1 113 . 1 1 20 20 C C5 C 13 97.859 0.2 . 1 . . . . 20 C C5 . 17326 1 114 . 1 1 20 20 C C6 C 13 141.597 0.2 . 1 . . . . 20 C C6 . 17326 1 stop_ save_