################################### # 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 17566 _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-1H TOCSY' . . . 17566 1 2 '2D 1H-13C HSQC' . . . 17566 1 3 '2D 1H-1H NOESY' . . . 17566 1 4 '2D 1H-1H NOESY' . . . 17566 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 12.571 0.002 0 . 5 . . . 1 G H1 . 17566 1 2 . 1 1 1 1 G H1' H 1 5.856 0.002 5 . 1 . . . 1 G H1' . 17566 1 3 . 1 1 1 1 G H8 H 1 8.161 0.002 5 . 1 . . . 1 G H8 . 17566 1 4 . 1 1 1 1 G C1' C 13 91.471 0.050 2 . 1 . . . 1 G C1' . 17566 1 5 . 1 1 1 1 G C8 C 13 139.159 0.050 2 . 1 . . . 1 G C8 . 17566 1 6 . 1 1 2 2 G H1 H 1 12.704 0.002 0 . 5 . . . 2 G H1 . 17566 1 7 . 1 1 2 2 G H1' H 1 5.963 0.002 5 . 1 . . . 2 G H1' . 17566 1 8 . 1 1 2 2 G H8 H 1 7.568 0.002 7 . 1 . . . 2 G H8 . 17566 1 9 . 1 1 2 2 G C1' C 13 92.837 0.050 2 . 1 . . . 2 G C1' . 17566 1 10 . 1 1 2 2 G C8 C 13 136.918 0.050 2 . 1 . . . 2 G C8 . 17566 1 11 . 1 1 3 3 G H1 H 1 12.380 0.002 0 . 5 . . . 3 G H1 . 17566 1 12 . 1 1 3 3 G H1' H 1 5.821 0.002 5 . 1 . . . 3 G H1' . 17566 1 13 . 1 1 3 3 G H8 H 1 7.251 0.002 6 . 1 . . . 3 G H8 . 17566 1 14 . 1 1 3 3 G C1' C 13 92.961 0.050 2 . 1 . . . 3 G C1' . 17566 1 15 . 1 1 3 3 G C8 C 13 136.293 0.050 2 . 1 . . . 3 G C8 . 17566 1 16 . 1 1 4 4 A H1' H 1 6.018 0.002 7 . 1 . . . 4 A H1' . 17566 1 17 . 1 1 4 4 A H2 H 1 7.822 0.002 5 . 1 . . . 4 A H2 . 17566 1 18 . 1 1 4 4 A H8 H 1 7.746 0.002 6 . 1 . . . 4 A H8 . 17566 1 19 . 1 1 4 4 A C1' C 13 93.274 0.050 2 . 1 . . . 4 A C1' . 17566 1 20 . 1 1 4 4 A C2 C 13 153.900 0.050 2 . 1 . . . 4 A C2 . 17566 1 21 . 1 1 4 4 A C8 C 13 139.543 0.050 1 . 1 . . . 4 A C8 . 17566 1 22 . 1 1 5 5 U H1' H 1 5.503 0.005 8 . 1 . . . 5 U H1' . 17566 1 23 . 1 1 5 5 U H3 H 1 14.131 0.002 0 . 1 . . . 5 U H3 . 17566 1 24 . 1 1 5 5 U H5 H 1 5.095 0.002 6 . 1 . . . 5 U H5 . 17566 1 25 . 1 1 5 5 U H6 H 1 7.571 0.002 7 . 1 . . . 5 U H6 . 17566 1 26 . 1 1 5 5 U C1' C 13 93.414 0.300 2 . 1 . . . 5 U C1' . 17566 1 27 . 1 1 5 5 U C5 C 13 102.896 0.050 2 . 1 . . . 5 U C5 . 17566 1 28 . 1 1 5 5 U C6 C 13 141.468 0.050 1 . 1 . . . 5 U C6 . 17566 1 29 . 1 1 6 6 U H1' H 1 5.677 0.002 7 . 1 . . . 6 U H1' . 17566 1 30 . 1 1 6 6 U H3 H 1 13.715 0.002 0 . 1 . . . 6 U H3 . 17566 1 31 . 1 1 6 6 U H5 H 1 5.566 0.003 7 . 1 . . . 6 U H5 . 17566 1 32 . 1 1 6 6 U H6 H 1 7.976 0.002 7 . 1 . . . 6 U H6 . 17566 1 33 . 1 1 6 6 U C1' C 13 93.774 0.050 2 . 1 . . . 6 U C1' . 17566 1 34 . 1 1 6 6 U C5 C 13 103.448 0.050 2 . 1 . . . 6 U C5 . 17566 1 35 . 1 1 6 6 U C6 C 13 142.443 0.050 1 . 1 . . . 6 U C6 . 17566 1 36 . 1 1 7 7 C H1' H 1 5.545 0.002 6 . 1 . . . 7 C H1' . 17566 1 37 . 1 1 7 7 C H5 H 1 5.706 0.002 5 . 1 . . . 7 C H5 . 17566 1 38 . 1 1 7 7 C H6 H 1 7.873 0.004 7 . 1 . . . 7 C H6 . 17566 1 39 . 1 1 7 7 C C1' C 13 93.772 0.300 2 . 1 . . . 7 C C1' . 17566 1 40 . 1 1 7 7 C C5 C 13 97.955 0.050 2 . 1 . . . 7 C C5 . 17566 1 41 . 1 1 7 7 C C6 C 13 141.656 0.100 1 . 1 . . . 7 C C6 . 17566 1 42 . 1 1 8 8 A H1' H 1 5.919 0.002 7 . 1 . . . 8 A H1' . 17566 1 43 . 1 1 8 8 A H2 H 1 7.317 0.002 9 . 1 . . . 8 A H2 . 17566 1 44 . 1 1 8 8 A H8 H 1 8.075 0.002 6 . 1 . . . 8 A H8 . 17566 1 45 . 1 1 8 8 A C1' C 13 92.900 0.050 2 . 1 . . . 8 A C1' . 17566 1 46 . 1 1 8 8 A C2 C 13 153.079 0.050 2 . 1 . . . 8 A C2 . 17566 1 47 . 1 1 8 8 A C8 C 13 139.769 0.050 1 . 1 . . . 8 A C8 . 17566 1 48 . 1 1 9 9 U H1' H 1 5.490 0.002 8 . 1 . . . 9 U H1' . 17566 1 49 . 1 1 9 9 U H5 H 1 4.990 0.003 6 . 1 . . . 9 U H5 . 17566 1 50 . 1 1 9 9 U H6 H 1 7.432 0.002 9 . 1 . . . 9 U H6 . 17566 1 51 . 1 1 9 9 U C1' C 13 93.281 0.200 2 . 1 . . . 9 U C1' . 17566 1 52 . 1 1 9 9 U C5 C 13 102.770 0.100 2 . 1 . . . 9 U C5 . 17566 1 53 . 1 1 9 9 U C6 C 13 140.950 0.050 1 . 1 . . . 9 U C6 . 17566 1 54 . 1 1 10 10 U H1' H 1 5.383 0.002 9 . 1 . . . 10 U H1' . 17566 1 55 . 1 1 10 10 U H5 H 1 5.742 0.002 7 . 1 . . . 10 U H5 . 17566 1 56 . 1 1 10 10 U H6 H 1 7.750 0.002 7 . 1 . . . 10 U H6 . 17566 1 57 . 1 1 10 10 U C1' C 13 94.413 0.050 2 . 1 . . . 10 U C1' . 17566 1 58 . 1 1 10 10 U C5 C 13 105.225 0.050 2 . 1 . . . 10 U C5 . 17566 1 59 . 1 1 10 10 U C6 C 13 140.719 0.050 1 . 1 . . . 10 U C6 . 17566 1 60 . 1 1 11 11 U H1' H 1 6.106 0.002 5 . 1 . . . 11 U H1' . 17566 1 61 . 1 1 11 11 U H5 H 1 5.883 0.002 5 . 1 . . . 11 U H5 . 17566 1 62 . 1 1 11 11 U H6 H 1 8.029 0.002 7 . 1 . . . 11 U H6 . 17566 1 63 . 1 1 11 11 U C1' C 13 89.264 0.050 2 . 1 . . . 11 U C1' . 17566 1 64 . 1 1 11 11 U C5 C 13 105.509 0.050 2 . 1 . . . 11 U C5 . 17566 1 65 . 1 1 11 11 U C6 C 13 144.690 0.050 1 . 1 . . . 11 U C6 . 17566 1 66 . 1 1 12 12 C H1' H 1 5.933 0.002 6 . 1 . . . 12 C H1' . 17566 1 67 . 1 1 12 12 C H5 H 1 6.128 0.002 7 . 1 . . . 12 C H5 . 17566 1 68 . 1 1 12 12 C H6 H 1 7.691 0.002 5 . 1 . . . 12 C H6 . 17566 1 69 . 1 1 12 12 C C1' C 13 89.160 0.050 2 . 1 . . . 12 C C1' . 17566 1 70 . 1 1 12 12 C C5 C 13 98.748 0.050 2 . 1 . . . 12 C C5 . 17566 1 71 . 1 1 12 12 C C6 C 13 142.888 0.050 1 . 1 . . . 12 C C6 . 17566 1 72 . 1 1 13 13 G H1' H 1 5.973 0.002 7 . 1 . . . 13 G H1' . 17566 1 73 . 1 1 13 13 G H3' H 1 5.652 0.002 4 . 1 . . . 13 G H3' . 17566 1 74 . 1 1 13 13 G H8 H 1 7.884 0.002 6 . 1 . . . 13 G H8 . 17566 1 75 . 1 1 13 13 G C1' C 13 94.278 0.002 2 . 1 . . . 13 G C1' . 17566 1 76 . 1 1 13 13 G C8 C 13 142.923 0.002 1 . 1 . . . 13 G C8 . 17566 1 77 . 1 1 14 14 A H1' H 1 4.788 0.002 9 . 1 . . . 14 A H1' . 17566 1 78 . 1 1 14 14 A H2 H 1 7.882 0.002 8 . 1 . . . 14 A H2 . 17566 1 79 . 1 1 14 14 A H8 H 1 8.646 0.002 10 . 1 . . . 14 A H8 . 17566 1 80 . 1 1 14 14 A C1' C 13 93.460 0.050 2 . 1 . . . 14 A C1' . 17566 1 81 . 1 1 14 14 A C2 C 13 153.491 0.050 2 . 1 . . . 14 A C2 . 17566 1 82 . 1 1 14 14 A C8 C 13 142.090 0.050 2 . 1 . . . 14 A C8 . 17566 1 83 . 1 1 15 15 U H1' H 1 5.508 0.002 8 . 1 . . . 15 U H1' . 17566 1 84 . 1 1 15 15 U H3 H 1 13.581 0.002 0 . 1 . . . 15 U H3 . 17566 1 85 . 1 1 15 15 U H5 H 1 5.039 0.002 5 . 1 . . . 15 U H5 . 17566 1 86 . 1 1 15 15 U H6 H 1 7.536 0.002 11 . 1 . . . 15 U H6 . 17566 1 87 . 1 1 15 15 U C1' C 13 93.585 0.100 2 . 1 . . . 15 U C1' . 17566 1 88 . 1 1 15 15 U C5 C 13 102.823 0.050 2 . 1 . . . 15 U C5 . 17566 1 89 . 1 1 15 15 U C6 C 13 141.292 0.050 1 . 1 . . . 15 U C6 . 17566 1 90 . 1 1 16 16 G H1 H 1 11.633 0.002 0 . 1 . . . 16 G H1 . 17566 1 91 . 1 1 16 16 G H1' H 1 5.796 0.003 7 . 1 . . . 16 G H1' . 17566 1 92 . 1 1 16 16 G H8 H 1 7.716 0.002 7 . 1 . . . 16 G H8 . 17566 1 93 . 1 1 16 16 G C1' C 13 92.513 0.100 2 . 1 . . . 16 G C1' . 17566 1 94 . 1 1 16 16 G C8 C 13 136.589 0.050 1 . 1 . . . 16 G C8 . 17566 1 95 . 1 1 17 17 A H1' H 1 5.863 0.002 5 . 1 . . . 17 A H1' . 17566 1 96 . 1 1 17 17 A H2 H 1 7.139 0.002 8 . 1 . . . 17 A H2 . 17566 1 97 . 1 1 17 17 A H8 H 1 7.760 0.002 3 . 1 . . . 17 A H8 . 17566 1 98 . 1 1 17 17 A C1' C 13 92.969 0.050 2 . 1 . . . 17 A C1' . 17566 1 99 . 1 1 17 17 A C2 C 13 152.998 0.050 2 . 1 . . . 17 A C2 . 17566 1 100 . 1 1 17 17 A C8 C 13 139.522 0.150 1 . 1 . . . 17 A C8 . 17566 1 101 . 1 1 18 18 A H1' H 1 5.889 0.002 8 . 1 . . . 18 A H1' . 17566 1 102 . 1 1 18 18 A H2 H 1 7.792 0.002 6 . 1 . . . 18 A H2 . 17566 1 103 . 1 1 18 18 A H8 H 1 7.754 0.002 7 . 1 . . . 18 A H8 . 17566 1 104 . 1 1 18 18 A C1' C 13 92.871 0.150 2 . 1 . . . 18 A C1' . 17566 1 105 . 1 1 18 18 A C2 C 13 153.795 0.050 2 . 1 . . . 18 A C2 . 17566 1 106 . 1 1 18 18 A C8 C 13 139.524 0.050 1 . 1 . . . 18 A C8 . 17566 1 107 . 1 1 19 19 U H1' H 1 5.534 0.002 9 . 1 . . . 19 U H1' . 17566 1 108 . 1 1 19 19 U H3 H 1 14.029 0.002 0 . 1 . . . 19 U H3 . 17566 1 109 . 1 1 19 19 U H5 H 1 4.999 0.004 6 . 1 . . . 19 U H5 . 17566 1 110 . 1 1 19 19 U H6 H 1 7.632 0.002 8 . 1 . . . 19 U H6 . 17566 1 111 . 1 1 19 19 U C1' C 13 93.449 0.150 2 . 1 . . . 19 U C1' . 17566 1 112 . 1 1 19 19 U C5 C 13 102.770 0.100 2 . 1 . . . 19 U C5 . 17566 1 113 . 1 1 19 19 U C6 C 13 141.533 0.050 1 . 1 . . . 19 U C6 . 17566 1 114 . 1 1 20 20 C H1' H 1 5.601 0.002 5 . 1 . . . 20 C H1' . 17566 1 115 . 1 1 20 20 C H5 H 1 5.604 0.002 6 . 1 . . . 20 C H5 . 17566 1 116 . 1 1 20 20 C H6 H 1 7.857 0.003 5 . 1 . . . 20 C H6 . 17566 1 117 . 1 1 20 20 C C1' C 13 94.101 0.050 2 . 1 . . . 20 C C1' . 17566 1 118 . 1 1 20 20 C C5 C 13 97.589 0.050 2 . 1 . . . 20 C C5 . 17566 1 119 . 1 1 20 20 C C6 C 13 141.656 0.100 1 . 1 . . . 20 C C6 . 17566 1 120 . 1 1 21 21 C H1' H 1 5.503 0.005 3 . 1 . . . 21 C H1' . 17566 1 121 . 1 1 21 21 C H5 H 1 5.497 0.002 5 . 1 . . . 21 C H5 . 17566 1 122 . 1 1 21 21 C H6 H 1 7.820 0.002 3 . 1 . . . 21 C H6 . 17566 1 123 . 1 1 21 21 C C1' C 13 93.760 0.100 2 . 1 . . . 21 C C1' . 17566 1 124 . 1 1 21 21 C C5 C 13 97.647 0.100 2 . 1 . . . 21 C C5 . 17566 1 125 . 1 1 21 21 C C6 C 13 141.638 0.050 1 . 1 . . . 21 C C6 . 17566 1 126 . 1 1 22 22 C H1' H 1 5.783 0.002 4 . 1 . . . 22 C H1' . 17566 1 127 . 1 1 22 22 C H3' H 1 4.204 0.002 1 . 1 . . . 22 C H3' . 17566 1 128 . 1 1 22 22 C H5 H 1 5.507 0.002 4 . 1 . . . 22 C H5 . 17566 1 129 . 1 1 22 22 C H6 H 1 7.699 0.002 4 . 1 . . . 22 C H6 . 17566 1 130 . 1 1 22 22 C C1' C 13 92.782 0.100 2 . 1 . . . 22 C C1' . 17566 1 131 . 1 1 22 22 C C3' C 13 69.842 0.050 1 . 1 . . . 22 C C3' . 17566 1 132 . 1 1 22 22 C C5 C 13 97.997 0.100 2 . 1 . . . 22 C C5 . 17566 1 133 . 1 1 22 22 C C6 C 13 141.926 0.050 1 . 1 . . . 22 C C6 . 17566 1 stop_ save_