################################### # 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 16834 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $structure_14c _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 NOESY' . . . 16834 1 2 '2D 1H-1H COSY' . . . 16834 1 3 '2D 1H-1H TOCSY' . . . 16834 1 4 '2D 1H-13C HSQC' . . . 16834 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 5.96 0.0005 . 1 . . . . 1 G H1' . 16834 1 2 . 1 1 1 1 DG H2' H 1 2.532 0.0011 . 1 . . . . 1 G H2' . 16834 1 3 . 1 1 1 1 DG H2'' H 1 2.592 0.0026 . 2 . . . . 1 G H2'' . 16834 1 4 . 1 1 1 1 DG H3' H 1 4.766 0.0015 . 1 . . . . 1 G H3' . 16834 1 5 . 1 1 1 1 DG H8 H 1 7.881 0.0017 . 1 . . . . 1 G H8 . 16834 1 6 . 1 1 2 2 DC H1' H 1 5.403 0.001 . 1 . . . . 2 C H1' . 16834 1 7 . 1 1 2 2 DC H2' H 1 2.071 0.001 . 1 . . . . 2 C H2' . 16834 1 8 . 1 1 2 2 DC H2'' H 1 2.313 0.0035 . 2 . . . . 2 C H2'' . 16834 1 9 . 1 1 2 2 DC H3' H 1 4.796 0.004 . 1 . . . . 2 C H3' . 16834 1 10 . 1 1 2 2 DC H5 H 1 5.633 0.0013 . 1 . . . . 2 C H5 . 16834 1 11 . 1 1 2 2 DC H6 H 1 7.489 0.0021 . 1 . . . . 2 C H6 . 16834 1 12 . 1 1 3 3 DG H1' H 1 5.245 0.0056 . 1 . . . . 3 G H1' . 16834 1 13 . 1 1 3 3 DG H2' H 1 2.671 0.0012 . 1 . . . . 3 G H2' . 16834 1 14 . 1 1 3 3 DG H3' H 1 4.958 0.0014 . 1 . . . . 3 G H3' . 16834 1 15 . 1 1 3 3 DG H8 H 1 7.909 0.0007 . 1 . . . . 3 G H8 . 16834 1 16 . 1 1 4 4 DA H1' H 1 6.04 0.0017 . 1 . . . . 4 A H1' . 16834 1 17 . 1 1 4 4 DA H2' H 1 2.703 0.0029 . 1 . . . . 4 A H2' . 16834 1 18 . 1 1 4 4 DA H2'' H 1 2.882 0.0027 . 2 . . . . 4 A H2'' . 16834 1 19 . 1 1 4 4 DA H3' H 1 5.053 0.003 . 1 . . . . 4 A H3' . 16834 1 20 . 1 1 4 4 DA H4' H 1 4.423 0.0017 . 1 . . . . 4 A H4' . 16834 1 21 . 1 1 4 4 DA H8 H 1 8.106 0.0015 . 1 . . . . 4 A H8 . 16834 1 22 . 1 1 5 5 DG H1' H 1 5.64 0.0025 . 1 . . . . 5 G H1' . 16834 1 23 . 1 1 5 5 DG H2' H 1 2.527 0.0007 . 1 . . . . 5 G H2' . 16834 1 24 . 1 1 5 5 DG H2'' H 1 2.66 0.001 . 2 . . . . 5 G H2'' . 16834 1 25 . 1 1 5 5 DG H3' H 1 4.983 0.0017 . 1 . . . . 5 G H3' . 16834 1 26 . 1 1 5 5 DG H4' H 1 4.441 0.0016 . 1 . . . . 5 G H4' . 16834 1 27 . 1 1 5 5 DG H8 H 1 7.644 0.0021 . 1 . . . . 5 G H8 . 16834 1 28 . 1 1 6 6 DA H1' H 1 6.221 0.0026 . 1 . . . . 6 A H1' . 16834 1 29 . 1 1 6 6 DA H2' H 1 2.549 0.0031 . 1 . . . . 6 A H2' . 16834 1 30 . 1 1 6 6 DA H2'' H 1 2.945 0.0017 . 2 . . . . 6 A H2'' . 16834 1 31 . 1 1 6 6 DA H3' H 1 4.963 0.0016 . 1 . . . . 6 A H3' . 16834 1 32 . 1 1 6 6 DA H8 H 1 7.978 0.0014 . 1 . . . . 6 A H8 . 16834 1 33 . 1 1 7 7 DT H1' H 1 5.947 0.0016 . 1 . . . . 7 T H1' . 16834 1 34 . 1 1 7 7 DT H2' H 1 2.108 0.0026 . 1 . . . . 7 T H2' . 16834 1 35 . 1 1 7 7 DT H2'' H 1 2.531 0.0027 . 2 . . . . 7 T H2'' . 16834 1 36 . 1 1 7 7 DT H3' H 1 4.867 0.0015 . 1 . . . . 7 T H3' . 16834 1 37 . 1 1 7 7 DT H6 H 1 7.157 0.0008 . 1 . . . . 7 T H6 . 16834 1 38 . 1 1 7 7 DT H71 H 1 1.254 0.0012 . 1 . . . . 7 T H71 . 16834 1 39 . 1 1 7 7 DT H72 H 1 1.254 0.0012 . 1 . . . . 7 T H72 . 16834 1 40 . 1 1 7 7 DT H73 H 1 1.254 0.0012 . 1 . . . . 7 T H73 . 16834 1 41 . 1 1 8 8 DC H1' H 1 6.026 0.0035 . 1 . . . . 8 C H1' . 16834 1 42 . 1 1 8 8 DC H2' H 1 2.117 0.0028 . 1 . . . . 8 C H2' . 16834 1 43 . 1 1 8 8 DC H2'' H 1 2.532 0.0032 . 2 . . . . 8 C H2'' . 16834 1 44 . 1 1 8 8 DC H3' H 1 4.783 0.0019 . 1 . . . . 8 C H3' . 16834 1 45 . 1 1 8 8 DC H5 H 1 5.5 0.0021 . 1 . . . . 8 C H5 . 16834 1 46 . 1 1 8 8 DC H6 H 1 7.56 0.0038 . 1 . . . . 8 C H6 . 16834 1 47 . 1 1 9 9 DT H1' H 1 5.745 0.0015 . 1 . . . . 9 T H1' . 16834 1 48 . 1 1 9 9 DT H2' H 1 2.08 0.0037 . 1 . . . . 9 T H2' . 16834 1 49 . 1 1 9 9 DT H2'' H 1 2.429 0.0022 . 2 . . . . 9 T H2'' . 16834 1 50 . 1 1 9 9 DT H3' H 1 4.882 0.0026 . 1 . . . . 9 T H3' . 16834 1 51 . 1 1 9 9 DT H6 H 1 7.309 0.001 . 1 . . . . 9 T H6 . 16834 1 52 . 1 1 9 9 DT H71 H 1 1.609 0.0013 . 1 . . . . 9 T H71 . 16834 1 53 . 1 1 9 9 DT H72 H 1 1.609 0.0013 . 1 . . . . 9 T H72 . 16834 1 54 . 1 1 9 9 DT H73 H 1 1.609 0.0013 . 1 . . . . 9 T H73 . 16834 1 55 . 1 1 10 10 DG H1' H 1 5.827 0.0005 . 1 . . . . 10 G H1' . 16834 1 56 . 1 1 10 10 DG H2'' H 1 2.653 0.0026 . 2 . . . . 10 G H2'' . 16834 1 57 . 1 1 10 10 DG H3' H 1 4.974 0.0013 . 1 . . . . 10 G H3' . 16834 1 58 . 1 1 10 10 DG H4' H 1 4.353 0.0012 . 1 . . . . 10 G H4' . 16834 1 59 . 1 1 10 10 DG H8 H 1 7.926 0.002 . 1 . . . . 10 G H8 . 16834 1 60 . 1 1 11 11 DC H1' H 1 5.88 0.0006 . 1 . . . . 11 C H1' . 16834 1 61 . 1 1 11 11 DC H2' H 1 1.988 0.0021 . 1 . . . . 11 C H2' . 16834 1 62 . 1 1 11 11 DC H2'' H 1 2.424 0.0011 . 2 . . . . 11 C H2'' . 16834 1 63 . 1 1 11 11 DC H3' H 1 4.776 0.0009 . 1 . . . . 11 C H3' . 16834 1 64 . 1 1 11 11 DC H5 H 1 5.482 0.0005 . 1 . . . . 11 C H5 . 16834 1 65 . 1 1 11 11 DC H6 H 1 7.409 0.0021 . 1 . . . . 11 C H6 . 16834 1 66 . 1 1 12 12 DG H1' H 1 6.117 0.0005 . 1 . . . . 12 G H1' . 16834 1 67 . 1 1 12 12 DG H2' H 1 2.341 0.0017 . 1 . . . . 12 G H2' . 16834 1 68 . 1 1 12 12 DG H2'' H 1 2.669 0.0015 . 2 . . . . 12 G H2'' . 16834 1 69 . 1 1 12 12 DG H3' H 1 4.663 0.0005 . 1 . . . . 12 G H3' . 16834 1 70 . 1 1 12 12 DG H8 H 1 7.909 0.0012 . 1 . . . . 12 G H8 . 16834 1 71 . 2 2 1 1 DC H1' H 1 5.82 0.0017 . 1 . . . . 13 C H1' . 16834 1 72 . 2 2 1 1 DC H2' H 1 1.915 0.0012 . 1 . . . . 13 C H2' . 16834 1 73 . 2 2 1 1 DC H2'' H 1 2.414 0.0014 . 2 . . . . 13 C H2'' . 16834 1 74 . 2 2 1 1 DC H3' H 1 4.683 0.001 . 1 . . . . 13 C H3' . 16834 1 75 . 2 2 1 1 DC H5 H 1 5.985 0.0028 . 1 . . . . 13 C H5 . 16834 1 76 . 2 2 1 1 DC H6 H 1 7.786 0.0018 . 1 . . . . 13 C H6 . 16834 1 77 . 2 2 2 2 DG H1' H 1 5.92 0.0006 . 1 . . . . 14 G H1' . 16834 1 78 . 2 2 2 2 DG H2' H 1 2.713 0.0017 . 1 . . . . 14 G H2' . 16834 1 79 . 2 2 2 2 DG H3' H 1 4.954 0.0021 . 1 . . . . 14 G H3' . 16834 1 80 . 2 2 2 2 DG H4' H 1 4.359 0.0009 . 1 . . . . 14 G H4' . 16834 1 81 . 2 2 2 2 DG H8 H 1 8.004 0.0011 . 1 . . . . 14 G H8 . 16834 1 82 . 2 2 3 3 DC H1' H 1 5.488 0.002 . 1 . . . . 15 C H1' . 16834 1 83 . 2 2 3 3 DC H2' H 1 1.916 0.002 . 1 . . . . 15 C H2' . 16834 1 84 . 2 2 3 3 DC H2'' H 1 2.294 0.0021 . 2 . . . . 15 C H2'' . 16834 1 85 . 2 2 3 3 DC H5 H 1 5.486 0.0005 . 1 . . . . 15 C H5 . 16834 1 86 . 2 2 3 3 DC H6 H 1 7.389 0.0017 . 1 . . . . 15 C H6 . 16834 1 87 . 2 2 4 4 DA H1' H 1 5.999 0.0022 . 1 . . . . 16 A H1' . 16834 1 88 . 2 2 4 4 DA H2' H 1 2.726 0.0023 . 1 . . . . 16 A H2' . 16834 1 89 . 2 2 4 4 DA H2'' H 1 2.884 0.0029 . 2 . . . . 16 A H2'' . 16834 1 90 . 2 2 4 4 DA H3' H 1 5.035 0.0015 . 1 . . . . 16 A H3' . 16834 1 91 . 2 2 4 4 DA H4' H 1 4.384 0.0023 . 1 . . . . 16 A H4' . 16834 1 92 . 2 2 4 4 DA H8 H 1 8.156 0.0026 . 1 . . . . 16 A H8 . 16834 1 93 . 2 2 5 5 DG H1' H 1 5.619 0.0015 . 1 . . . . 17 G H1' . 16834 1 94 . 2 2 5 5 DG H2' H 1 2.536 0.0017 . 1 . . . . 17 G H2' . 16834 1 95 . 2 2 5 5 DG H2'' H 1 2.66 0.0015 . 2 . . . . 17 G H2'' . 16834 1 96 . 2 2 5 5 DG H3' H 1 4.98 0.0019 . 1 . . . . 17 G H3' . 16834 1 97 . 2 2 5 5 DG H4' H 1 4.39 0.0007 . 1 . . . . 17 G H4' . 16834 1 98 . 2 2 5 5 DG H8 H 1 7.684 0.0013 . 1 . . . . 17 G H8 . 16834 1 99 . 2 2 6 6 DA H1' H 1 6.218 0.0028 . 1 . . . . 18 A H1' . 16834 1 100 . 2 2 6 6 DA H2 H 1 7.647 0.0012 . 1 . . . . 18 A H2 . 16834 1 101 . 2 2 6 6 DA H2' H 1 2.539 0 . 1 . . . . 18 A H2' . 16834 1 102 . 2 2 6 6 DA H2'' H 1 2.941 0.0019 . 2 . . . . 18 A H2'' . 16834 1 103 . 2 2 6 6 DA H3' H 1 4.96 0.0023 . 1 . . . . 18 A H3' . 16834 1 104 . 2 2 6 6 DA H8 H 1 7.981 0.0015 . 1 . . . . 18 A H8 . 16834 1 105 . 2 2 7 7 DT H1' H 1 5.946 0.001 . 1 . . . . 19 T H1' . 16834 1 106 . 2 2 7 7 DT H2' H 1 2.105 0.0024 . 1 . . . . 19 T H2' . 16834 1 107 . 2 2 7 7 DT H3' H 1 4.868 0.002 . 1 . . . . 19 T H3' . 16834 1 108 . 2 2 7 7 DT H6 H 1 7.158 0.0006 . 1 . . . . 19 T H6 . 16834 1 109 . 2 2 7 7 DT H71 H 1 1.269 0.0008 . 1 . . . . 19 T H71 . 16834 1 110 . 2 2 7 7 DT H72 H 1 1.269 0.0008 . 1 . . . . 19 T H72 . 16834 1 111 . 2 2 7 7 DT H73 H 1 1.269 0.0008 . 1 . . . . 19 T H73 . 16834 1 112 . 2 2 8 8 DC H1' H 1 6.03 0.0025 . 1 . . . . 20 C H1' . 16834 1 113 . 2 2 8 8 DC H2'' H 1 2.542 0.0034 . 2 . . . . 20 C H2'' . 16834 1 114 . 2 2 8 8 DC H5 H 1 5.503 0.0012 . 1 . . . . 20 C H5 . 16834 1 115 . 2 2 8 8 DC H6 H 1 7.563 0.0009 . 1 . . . . 20 C H6 . 16834 1 116 . 2 2 9 9 DT H2'' H 1 4.874 0.0031 . 2 . . . . 21 T H2'' . 16834 1 117 . 2 2 9 9 DT H3 H 1 2.123 0.0012 . 2 . . . . 21 T H3 . 16834 1 118 . 2 2 9 9 DT H3' H 1 4.874 0.0011 . 2 . . . . 21 T H3' . 16834 1 119 . 2 2 9 9 DT H6 H 1 7.421 0.001 . 2 . . . . 21 T H6 . 16834 1 120 . 2 2 9 9 DT H71 H 1 1.269 0.0029 . 2 . . . . 21 T H71 . 16834 1 121 . 2 2 9 9 DT H72 H 1 1.269 0.0029 . 2 . . . . 21 T H72 . 16834 1 122 . 2 2 9 9 DT H73 H 1 1.269 0.0029 . 2 . . . . 21 T H73 . 16834 1 123 . 2 2 10 10 DC H1' H 1 5.437 0.003 . 1 . . . . 22 C H1' . 16834 1 124 . 2 2 10 10 DC H2' H 1 2.144 0.0036 . 1 . . . . 22 C H2' . 16834 1 125 . 2 2 10 10 DC H2'' H 1 2.395 0.0032 . 2 . . . . 22 C H2'' . 16834 1 126 . 2 2 10 10 DC H5 H 1 5.707 0.0003 . 1 . . . . 22 C H5 . 16834 1 127 . 2 2 10 10 DC H6 H 1 7.566 0.002 . 1 . . . . 22 C H6 . 16834 1 128 . 2 2 11 11 DG H1' H 1 6.098 0.001 . 1 . . . . 23 G H1' . 16834 1 129 . 2 2 11 11 DG H2' H 1 2.655 0.0022 . 1 . . . . 23 G H2' . 16834 1 130 . 2 2 11 11 DG H2'' H 1 2.79 0.0016 . 2 . . . . 23 G H2'' . 16834 1 131 . 2 2 11 11 DG H3' H 1 5.008 0.0008 . 1 . . . . 23 G H3' . 16834 1 132 . 2 2 11 11 DG H8 H 1 7.971 0.0022 . 1 . . . . 23 G H8 . 16834 1 133 . 2 2 12 12 DC H1' H 1 6.223 0.0004 . 1 . . . . 24 C H1' . 16834 1 134 . 2 2 12 12 DC H2' H 1 2.275 0.0033 . 1 . . . . 24 C H2' . 16834 1 135 . 2 2 12 12 DC H2'' H 1 2.345 0.0015 . 2 . . . . 24 C H2'' . 16834 1 136 . 2 2 12 12 DC H5 H 1 5.777 0.0013 . 1 . . . . 24 C H5 . 16834 1 137 . 2 2 12 12 DC H6 H 1 7.787 0.001 . 1 . . . . 24 C H6 . 16834 1 stop_ save_