################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5256 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5256 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 H8 H 1 8.11 0.01 . 1 . . . . . . . . 5256 1 2 . 1 1 1 1 G H1' H 1 5.78 0.01 . 1 . . . . . . . . 5256 1 3 . 1 1 1 1 G H2' H 1 4.87 0.01 . 1 . . . . . . . . 5256 1 4 . 1 1 1 1 G H5' H 1 4.11 0.01 . 2 . . . . . . . . 5256 1 5 . 1 1 1 1 G C8 C 13 139.12 0.05 . 1 . . . . . . . . 5256 1 6 . 1 1 1 1 G C1' C 13 92.34 0.05 . 1 . . . . . . . . 5256 1 7 . 1 1 1 1 G P P 31 -1.09 0.01 . 1 . . . . . . . . 5256 1 8 . 1 1 2 2 G H8 H 1 7.49 0.01 . 1 . . . . . . . . 5256 1 9 . 1 1 2 2 G H1' H 1 5.90 0.01 . 1 . . . . . . . . 5256 1 10 . 1 1 2 2 G H2' H 1 4.64 0.01 . 1 . . . . . . . . 5256 1 11 . 1 1 2 2 G H3' H 1 4.60 0.01 . 1 . . . . . . . . 5256 1 12 . 1 1 2 2 G H4' H 1 4.53 0.01 . 1 . . . . . . . . 5256 1 13 . 1 1 2 2 G H5' H 1 4.52 0.01 . 2 . . . . . . . . 5256 1 14 . 1 1 2 2 G H5'' H 1 4.21 0.01 . 2 . . . . . . . . 5256 1 15 . 1 1 2 2 G C8 C 13 136.64 0.05 . 1 . . . . . . . . 5256 1 16 . 1 1 2 2 G C1' C 13 92.81 0.05 . 1 . . . . . . . . 5256 1 17 . 1 1 2 2 G C2' C 13 75.57 0.05 . 1 . . . . . . . . 5256 1 18 . 1 1 2 2 G C3' C 13 72.74 0.05 . 1 . . . . . . . . 5256 1 19 . 1 1 2 2 G C4' C 13 82.23 0.05 . 1 . . . . . . . . 5256 1 20 . 1 1 2 2 G C5' C 13 65.72 0.05 . 1 . . . . . . . . 5256 1 21 . 1 1 2 2 G P P 31 -3.68 0.01 . 1 . . . . . . . . 5256 1 22 . 1 1 3 3 G H8 H 1 7.19 0.01 . 1 . . . . . . . . 5256 1 23 . 1 1 3 3 G H1' H 1 5.79 0.01 . 1 . . . . . . . . 5256 1 24 . 1 1 3 3 G H2' H 1 4.63 0.01 . 1 . . . . . . . . 5256 1 25 . 1 1 3 3 G H3' H 1 4.50 0.01 . 1 . . . . . . . . 5256 1 26 . 1 1 3 3 G H4' H 1 4.49 0.01 . 1 . . . . . . . . 5256 1 27 . 1 1 3 3 G H5' H 1 4.49 0.01 . 2 . . . . . . . . 5256 1 28 . 1 1 3 3 G H5'' H 1 4.08 0.01 . 2 . . . . . . . . 5256 1 29 . 1 1 3 3 G C8 C 13 135.94 0.05 . 1 . . . . . . . . 5256 1 30 . 1 1 3 3 G C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 31 . 1 1 3 3 G C2' C 13 75.74 0.05 . 1 . . . . . . . . 5256 1 32 . 1 1 3 3 G C3' C 13 72.89 0.05 . 1 . . . . . . . . 5256 1 33 . 1 1 3 3 G C4' C 13 82.09 0.05 . 1 . . . . . . . . 5256 1 34 . 1 1 3 3 G C5' C 13 65.48 0.05 . 1 . . . . . . . . 5256 1 35 . 1 1 3 3 G P P 31 -3.69 0.01 . 1 . . . . . . . . 5256 1 36 . 1 1 4 4 G H8 H 1 7.11 0.01 . 1 . . . . . . . . 5256 1 37 . 1 1 4 4 G H1' H 1 5.73 0.01 . 1 . . . . . . . . 5256 1 38 . 1 1 4 4 G H2' H 1 4.64 0.01 . 1 . . . . . . . . 5256 1 39 . 1 1 4 4 G H3' H 1 4.46 0.01 . 1 . . . . . . . . 5256 1 40 . 1 1 4 4 G H4' H 1 4.50 0.01 . 1 . . . . . . . . 5256 1 41 . 1 1 4 4 G H5' H 1 4.43 0.01 . 2 . . . . . . . . 5256 1 42 . 1 1 4 4 G H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 43 . 1 1 4 4 G C8 C 13 136.21 0.05 . 1 . . . . . . . . 5256 1 44 . 1 1 4 4 G C1' C 13 93.15 0.05 . 1 . . . . . . . . 5256 1 45 . 1 1 4 4 G C2' C 13 75.58 0.05 . 1 . . . . . . . . 5256 1 46 . 1 1 4 4 G C3' C 13 73.32 0.05 . 1 . . . . . . . . 5256 1 47 . 1 1 4 4 G C4' C 13 82.16 0.05 . 1 . . . . . . . . 5256 1 48 . 1 1 4 4 G C5' C 13 65.80 0.05 . 1 . . . . . . . . 5256 1 49 . 1 1 4 4 G P P 31 -3.66 0.01 . 1 . . . . . . . . 5256 1 50 . 1 1 5 5 A H8 H 1 7.67 0.01 . 1 . . . . . . . . 5256 1 51 . 1 1 5 5 A H2 H 1 7.77 0.01 . 1 . . . . . . . . 5256 1 52 . 1 1 5 5 A H1' H 1 5.96 0.01 . 1 . . . . . . . . 5256 1 53 . 1 1 5 5 A H2' H 1 4.49 0.01 . 1 . . . . . . . . 5256 1 54 . 1 1 5 5 A H3' H 1 4.53 0.01 . 1 . . . . . . . . 5256 1 55 . 1 1 5 5 A H4' H 1 4.52 0.01 . 1 . . . . . . . . 5256 1 56 . 1 1 5 5 A H5' H 1 4.53 0.01 . 2 . . . . . . . . 5256 1 57 . 1 1 5 5 A H5'' H 1 4.09 0.01 . 2 . . . . . . . . 5256 1 58 . 1 1 5 5 A C8 C 13 139.45 0.05 . 1 . . . . . . . . 5256 1 59 . 1 1 5 5 A C2 C 13 153.93 0.05 . 1 . . . . . . . . 5256 1 60 . 1 1 5 5 A C1' C 13 93.33 0.05 . 1 . . . . . . . . 5256 1 61 . 1 1 5 5 A C2' C 13 75.57 0.05 . 1 . . . . . . . . 5256 1 62 . 1 1 5 5 A C3' C 13 72.84 0.05 . 1 . . . . . . . . 5256 1 63 . 1 1 5 5 A C4' C 13 82.28 0.05 . 1 . . . . . . . . 5256 1 64 . 1 1 5 5 A C5' C 13 65.21 0.05 . 1 . . . . . . . . 5256 1 65 . 1 1 5 5 A P P 31 -4.03 0.01 . 1 . . . . . . . . 5256 1 66 . 1 1 6 6 U H6 H 1 7.48 0.01 . 1 . . . . . . . . 5256 1 67 . 1 1 6 6 U H5 H 1 5.00 0.01 . 1 . . . . . . . . 5256 1 68 . 1 1 6 6 U H1' H 1 5.49 0.01 . 1 . . . . . . . . 5256 1 69 . 1 1 6 6 U H2' H 1 4.19 0.01 . 1 . . . . . . . . 5256 1 70 . 1 1 6 6 U H3' H 1 4.36 0.01 . 1 . . . . . . . . 5256 1 71 . 1 1 6 6 U H4' H 1 4.38 0.01 . 1 . . . . . . . . 5256 1 72 . 1 1 6 6 U H5' H 1 4.51 0.01 . 2 . . . . . . . . 5256 1 73 . 1 1 6 6 U H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 74 . 1 1 6 6 U C6 C 13 141.34 0.05 . 1 . . . . . . . . 5256 1 75 . 1 1 6 6 U C5 C 13 103.09 0.05 . 1 . . . . . . . . 5256 1 76 . 1 1 6 6 U C1' C 13 93.37 0.05 . 1 . . . . . . . . 5256 1 77 . 1 1 6 6 U C2' C 13 75.65 0.05 . 1 . . . . . . . . 5256 1 78 . 1 1 6 6 U C3' C 13 72.61 0.05 . 1 . . . . . . . . 5256 1 79 . 1 1 6 6 U C4' C 13 82.3 0.05 . 1 . . . . . . . . 5256 1 80 . 1 1 6 6 U C5' C 13 64.87 0.05 . 1 . . . . . . . . 5256 1 81 . 1 1 6 6 U P P 31 -4.41 0.01 . 1 . . . . . . . . 5256 1 82 . 1 1 7 7 U H6 H 1 7.54 0.01 . 1 . . . . . . . . 5256 1 83 . 1 1 7 7 U H5 H 1 5.27 0.01 . 1 . . . . . . . . 5256 1 84 . 1 1 7 7 U H1' H 1 5.75 0.01 . 1 . . . . . . . . 5256 1 85 . 1 1 7 7 U H2' H 1 4.31 0.01 . 1 . . . . . . . . 5256 1 86 . 1 1 7 7 U H3' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 87 . 1 1 7 7 U H4' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 88 . 1 1 7 7 U H5' H 1 4.39 0.01 . 2 . . . . . . . . 5256 1 89 . 1 1 7 7 U H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5256 1 90 . 1 1 7 7 U C6 C 13 141.56 0.05 . 1 . . . . . . . . 5256 1 91 . 1 1 7 7 U C5 C 13 104.01 0.05 . 1 . . . . . . . . 5256 1 92 . 1 1 7 7 U C1' C 13 92.95 0.05 . 1 . . . . . . . . 5256 1 93 . 1 1 7 7 U C2' C 13 76.12 0.05 . 1 . . . . . . . . 5256 1 94 . 1 1 7 7 U C3' C 13 73.85 0.05 . 1 . . . . . . . . 5256 1 95 . 1 1 7 7 U C4' C 13 83.21 0.05 . 1 . . . . . . . . 5256 1 96 . 1 1 7 7 U C5' C 13 65.96 0.05 . 1 . . . . . . . . 5256 1 97 . 1 1 7 7 U P P 31 -4.04 0.01 . 1 . . . . . . . . 5256 1 98 . 1 1 8 8 G H8 H 1 7.95 0.01 . 1 . . . . . . . . 5256 1 99 . 1 1 8 8 G H1' H 1 5.49 0.01 . 1 . . . . . . . . 5256 1 100 . 1 1 8 8 G H2' H 1 4.71 0.01 . 1 . . . . . . . . 5256 1 101 . 1 1 8 8 G H3' H 1 4.60 0.01 . 1 . . . . . . . . 5256 1 102 . 1 1 8 8 G H4' H 1 4.43 0.01 . 1 . . . . . . . . 5256 1 103 . 1 1 8 8 G H5' H 1 4.17 0.01 . 2 . . . . . . . . 5256 1 104 . 1 1 8 8 G H5'' H 1 4.03 0.01 . 2 . . . . . . . . 5256 1 105 . 1 1 8 8 G C8 C 13 139.41 0.05 . 1 . . . . . . . . 5256 1 106 . 1 1 8 8 G C1' C 13 88.27 0.05 . 1 . . . . . . . . 5256 1 107 . 1 1 8 8 G C2' C 13 74.95 0.05 . 1 . . . . . . . . 5256 1 108 . 1 1 8 8 G C3' C 13 77.74 0.05 . 1 . . . . . . . . 5256 1 109 . 1 1 8 8 G C4' C 13 84.95 0.05 . 1 . . . . . . . . 5256 1 110 . 1 1 8 8 G C5' C 13 67.04 0.05 . 1 . . . . . . . . 5256 1 111 . 1 1 8 8 G P P 31 -4.03 0.01 . 1 . . . . . . . . 5256 1 112 . 1 1 9 9 A H8 H 1 8.10 0.01 . 1 . . . . . . . . 5256 1 113 . 1 1 9 9 A H2 H 1 8.04 0.01 . 1 . . . . . . . . 5256 1 114 . 1 1 9 9 A H1' H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 115 . 1 1 9 9 A H2' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 116 . 1 1 9 9 A H3' H 1 4.55 0.01 . 1 . . . . . . . . 5256 1 117 . 1 1 9 9 A H4' H 1 3.70 0.01 . 1 . . . . . . . . 5256 1 118 . 1 1 9 9 A H5' H 1 3.79 0.01 . 2 . . . . . . . . 5256 1 119 . 1 1 9 9 A H5'' H 1 3.51 0.01 . 2 . . . . . . . . 5256 1 120 . 1 1 9 9 A C8 C 13 141.96 0.05 . 1 . . . . . . . . 5256 1 121 . 1 1 9 9 A C2 C 13 155.24 0.05 . 1 . . . . . . . . 5256 1 122 . 1 1 9 9 A C1' C 13 88.39 0.05 . 1 . . . . . . . . 5256 1 123 . 1 1 9 9 A C2' C 13 77.31 0.05 . 1 . . . . . . . . 5256 1 124 . 1 1 9 9 A C3' C 13 77.81 0.05 . 1 . . . . . . . . 5256 1 125 . 1 1 9 9 A C4' C 13 84.95 0.05 . 1 . . . . . . . . 5256 1 126 . 1 1 9 9 A C5' C 13 67.72 0.05 . 1 . . . . . . . . 5256 1 127 . 1 1 9 9 A P P 31 -3.37 0.01 . 1 . . . . . . . . 5256 1 128 . 1 1 10 10 A H8 H 1 7.88 0.01 . 1 . . . . . . . . 5256 1 129 . 1 1 10 10 A H2 H 1 7.91 0.01 . 1 . . . . . . . . 5256 1 130 . 1 1 10 10 A H1' H 1 5.68 0.01 . 1 . . . . . . . . 5256 1 131 . 1 1 10 10 A H2' H 1 4.73 0.01 . 1 . . . . . . . . 5256 1 132 . 1 1 10 10 A H3' H 1 4.81 0.01 . 1 . . . . . . . . 5256 1 133 . 1 1 10 10 A H4' H 1 4.46 0.01 . 1 . . . . . . . . 5256 1 134 . 1 1 10 10 A H5' H 1 4.09 0.01 . 2 . . . . . . . . 5256 1 135 . 1 1 10 10 A H5'' H 1 3.97 0.01 . 2 . . . . . . . . 5256 1 136 . 1 1 10 10 A C8 C 13 140.97 0.05 . 1 . . . . . . . . 5256 1 137 . 1 1 10 10 A C2 C 13 155.07 0.05 . 1 . . . . . . . . 5256 1 138 . 1 1 10 10 A C1' C 13 88.90 0.05 . 1 . . . . . . . . 5256 1 139 . 1 1 10 10 A C2' C 13 75.52 0.05 . 1 . . . . . . . . 5256 1 140 . 1 1 10 10 A C3' C 13 77.15 0.05 . 1 . . . . . . . . 5256 1 141 . 1 1 10 10 A C4' C 13 84.78 0.05 . 1 . . . . . . . . 5256 1 142 . 1 1 10 10 A C5' C 13 68.55 0.05 . 1 . . . . . . . . 5256 1 143 . 1 1 10 10 A P P 31 -3.96 0.01 . 1 . . . . . . . . 5256 1 144 . 1 1 11 11 A H8 H 1 8.22 0.01 . 1 . . . . . . . . 5256 1 145 . 1 1 11 11 A H2 H 1 7.19 0.01 . 1 . . . . . . . . 5256 1 146 . 1 1 11 11 A H1' H 1 5.78 0.01 . 1 . . . . . . . . 5256 1 147 . 1 1 11 11 A H2' H 1 4.82 0.01 . 1 . . . . . . . . 5256 1 148 . 1 1 11 11 A H3' H 1 4.66 0.01 . 1 . . . . . . . . 5256 1 149 . 1 1 11 11 A H4' H 1 4.65 0.01 . 1 . . . . . . . . 5256 1 150 . 1 1 11 11 A H5' H 1 4.35 0.01 . 2 . . . . . . . . 5256 1 151 . 1 1 11 11 A C8 C 13 141.50 0.05 . 1 . . . . . . . . 5256 1 152 . 1 1 11 11 A C2 C 13 153.41 0.05 . 1 . . . . . . . . 5256 1 153 . 1 1 11 11 A C1' C 13 89.32 0.05 . 1 . . . . . . . . 5256 1 154 . 1 1 11 11 A C2' C 13 75.30 0.05 . 1 . . . . . . . . 5256 1 155 . 1 1 11 11 A C3' C 13 76.23 0.05 . 1 . . . . . . . . 5256 1 156 . 1 1 11 11 A C4' C 13 84.51 0.05 . 1 . . . . . . . . 5256 1 157 . 1 1 11 11 A C5' C 13 68.94 0.05 . 1 . . . . . . . . 5256 1 158 . 1 1 11 11 A P P 31 -3.43 0.01 . 1 . . . . . . . . 5256 1 159 . 1 1 12 12 A H8 H 1 7.82 0.01 . 1 . . . . . . . . 5256 1 160 . 1 1 12 12 A H2 H 1 7.82 0.01 . 1 . . . . . . . . 5256 1 161 . 1 1 12 12 A H1' H 1 5.76 0.01 . 1 . . . . . . . . 5256 1 162 . 1 1 12 12 A H2' H 1 4.41 0.01 . 1 . . . . . . . . 5256 1 163 . 1 1 12 12 A H3' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 164 . 1 1 12 12 A H4' H 1 4.59 0.01 . 1 . . . . . . . . 5256 1 165 . 1 1 12 12 A H5' H 1 4.36 0.01 . 2 . . . . . . . . 5256 1 166 . 1 1 12 12 A C8 C 13 139.93 0.05 . 1 . . . . . . . . 5256 1 167 . 1 1 12 12 A C2 C 13 154.06 0.05 . 1 . . . . . . . . 5256 1 168 . 1 1 12 12 A C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 169 . 1 1 12 12 A C2' C 13 75.30 0.05 . 1 . . . . . . . . 5256 1 170 . 1 1 12 12 A C3' C 13 74.08 0.05 . 1 . . . . . . . . 5256 1 171 . 1 1 12 12 A C4' C 13 83.14 0.05 . 1 . . . . . . . . 5256 1 172 . 1 1 12 12 A C5' C 13 68.04 0.05 . 1 . . . . . . . . 5256 1 173 . 1 1 12 12 A P P 31 -3.41 0.01 . 1 . . . . . . . . 5256 1 174 . 1 1 13 13 U H6 H 1 7.68 0.01 . 1 . . . . . . . . 5256 1 175 . 1 1 13 13 U H5 H 1 4.94 0.01 . 1 . . . . . . . . 5256 1 176 . 1 1 13 13 U H1' H 1 5.50 0.01 . 1 . . . . . . . . 5256 1 177 . 1 1 13 13 U H2' H 1 4.31 0.01 . 1 . . . . . . . . 5256 1 178 . 1 1 13 13 U H3' H 1 4.45 0.01 . 1 . . . . . . . . 5256 1 179 . 1 1 13 13 U H4' H 1 4.43 0.01 . 1 . . . . . . . . 5256 1 180 . 1 1 13 13 U H5' H 1 4.52 0.01 . 2 . . . . . . . . 5256 1 181 . 1 1 13 13 U H5'' H 1 4.05 0.01 . 2 . . . . . . . . 5256 1 182 . 1 1 13 13 U C6 C 13 141.81 0.05 . 1 . . . . . . . . 5256 1 183 . 1 1 13 13 U C5 C 13 102.54 0.05 . 1 . . . . . . . . 5256 1 184 . 1 1 13 13 U C1' C 13 93.37 0.05 . 1 . . . . . . . . 5256 1 185 . 1 1 13 13 U C2' C 13 75.52 0.05 . 1 . . . . . . . . 5256 1 186 . 1 1 13 13 U C3' C 13 72.27 0.05 . 1 . . . . . . . . 5256 1 187 . 1 1 13 13 U C4' C 13 82.12 0.05 . 1 . . . . . . . . 5256 1 188 . 1 1 13 13 U C5' C 13 64.39 0.05 . 1 . . . . . . . . 5256 1 189 . 1 1 13 13 U P P 31 -4.63 0.01 . 1 . . . . . . . . 5256 1 190 . 1 1 14 14 C H6 H 1 7.84 0.01 . 1 . . . . . . . . 5256 1 191 . 1 1 14 14 C H5 H 1 5.54 0.01 . 1 . . . . . . . . 5256 1 192 . 1 1 14 14 C H1' H 1 5.56 0.01 . 1 . . . . . . . . 5256 1 193 . 1 1 14 14 C H2' H 1 4.29 0.01 . 1 . . . . . . . . 5256 1 194 . 1 1 14 14 C H3' H 1 4.47 0.01 . 1 . . . . . . . . 5256 1 195 . 1 1 14 14 C H4' H 1 4.44 0.01 . 1 . . . . . . . . 5256 1 196 . 1 1 14 14 C H5' H 1 4.50 0.01 . 2 . . . . . . . . 5256 1 197 . 1 1 14 14 C H5'' H 1 4.07 0.01 . 2 . . . . . . . . 5256 1 198 . 1 1 14 14 C C6 C 13 141.71 0.05 . 1 . . . . . . . . 5256 1 199 . 1 1 14 14 C C5 C 13 97.39 0.05 . 1 . . . . . . . . 5256 1 200 . 1 1 14 14 C C1' C 13 93.86 0.05 . 1 . . . . . . . . 5256 1 201 . 1 1 14 14 C C2' C 13 75.59 0.05 . 1 . . . . . . . . 5256 1 202 . 1 1 14 14 C C3' C 13 72.47 0.05 . 1 . . . . . . . . 5256 1 203 . 1 1 14 14 C C4' C 13 81.89 0.05 . 1 . . . . . . . . 5256 1 204 . 1 1 14 14 C C5' C 13 64.83 0.05 . 1 . . . . . . . . 5256 1 205 . 1 1 14 14 C P P 31 -4.33 0.01 . 1 . . . . . . . . 5256 1 206 . 1 1 15 15 C H6 H 1 7.78 0.01 . 1 . . . . . . . . 5256 1 207 . 1 1 15 15 C H5 H 1 5.45 0.01 . 1 . . . . . . . . 5256 1 208 . 1 1 15 15 C H1' H 1 5.43 0.01 . 1 . . . . . . . . 5256 1 209 . 1 1 15 15 C H2' H 1 4.35 0.01 . 1 . . . . . . . . 5256 1 210 . 1 1 15 15 C H3' H 1 4.47 0.01 . 1 . . . . . . . . 5256 1 211 . 1 1 15 15 C H4' H 1 4.41 0.01 . 1 . . . . . . . . 5256 1 212 . 1 1 15 15 C H5' H 1 4.54 0.01 . 2 . . . . . . . . 5256 1 213 . 1 1 15 15 C H5'' H 1 4.06 0.01 . 2 . . . . . . . . 5256 1 214 . 1 1 15 15 C C6 C 13 141.5 0.05 . 1 . . . . . . . . 5256 1 215 . 1 1 15 15 C C5 C 13 97.41 0.05 . 1 . . . . . . . . 5256 1 216 . 1 1 15 15 C C1' C 13 94.05 0.05 . 1 . . . . . . . . 5256 1 217 . 1 1 15 15 C C2' C 13 75.36 0.05 . 1 . . . . . . . . 5256 1 218 . 1 1 15 15 C C3' C 13 72.28 0.05 . 1 . . . . . . . . 5256 1 219 . 1 1 15 15 C C4' C 13 81.95 0.05 . 1 . . . . . . . . 5256 1 220 . 1 1 15 15 C C5' C 13 64.54 0.05 . 1 . . . . . . . . 5256 1 221 . 1 1 15 15 C P P 31 -4.45 0.01 . 1 . . . . . . . . 5256 1 222 . 1 1 16 16 C H6 H 1 7.78 0.01 . 1 . . . . . . . . 5256 1 223 . 1 1 16 16 C H5 H 1 5.45 0.01 . 1 . . . . . . . . 5256 1 224 . 1 1 16 16 C H1' H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 225 . 1 1 16 16 C H2' H 1 4.25 0.01 . 1 . . . . . . . . 5256 1 226 . 1 1 16 16 C H3' H 1 4.48 0.01 . 1 . . . . . . . . 5256 1 227 . 1 1 16 16 C H4' H 1 4.40 0.01 . 1 . . . . . . . . 5256 1 228 . 1 1 16 16 C H5' H 1 4.53 0.01 . 2 . . . . . . . . 5256 1 229 . 1 1 16 16 C H5'' H 1 4.04 0.01 . 2 . . . . . . . . 5256 1 230 . 1 1 16 16 C C6 C 13 141.5 0.05 . 1 . . . . . . . . 5256 1 231 . 1 1 16 16 C C5 C 13 97.41 0.05 . 1 . . . . . . . . 5256 1 232 . 1 1 16 16 C C1' C 13 94.21 0.05 . 1 . . . . . . . . 5256 1 233 . 1 1 16 16 C C2' C 13 75.46 0.05 . 1 . . . . . . . . 5256 1 234 . 1 1 16 16 C C3' C 13 72.09 0.05 . 1 . . . . . . . . 5256 1 235 . 1 1 16 16 C C4' C 13 82.2 0.05 . 1 . . . . . . . . 5256 1 236 . 1 1 16 16 C C5' C 13 64.61 0.05 . 1 . . . . . . . . 5256 1 237 . 1 1 16 16 C P P 31 -4.45 0.01 . 1 . . . . . . . . 5256 1 238 . 1 1 17 17 C H6 H 1 7.66 0.01 . 1 . . . . . . . . 5256 1 239 . 1 1 17 17 C H5 H 1 5.46 0.01 . 1 . . . . . . . . 5256 1 240 . 1 1 17 17 C H1' H 1 5.71 0.01 . 1 . . . . . . . . 5256 1 241 . 1 1 17 17 C H2' H 1 3.98 0.01 . 1 . . . . . . . . 5256 1 242 . 1 1 17 17 C H3' H 1 4.17 0.01 . 1 . . . . . . . . 5256 1 243 . 1 1 17 17 C H4' H 1 4.17 0.01 . 1 . . . . . . . . 5256 1 244 . 1 1 17 17 C H5' H 1 4.47 0.01 . 2 . . . . . . . . 5256 1 245 . 1 1 17 17 C H5'' H 1 4.01 0.01 . 2 . . . . . . . . 5256 1 246 . 1 1 17 17 C C6 C 13 141.81 0.05 . 1 . . . . . . . . 5256 1 247 . 1 1 17 17 C C5 C 13 97.92 0.05 . 1 . . . . . . . . 5256 1 248 . 1 1 17 17 C C1' C 13 92.87 0.05 . 1 . . . . . . . . 5256 1 249 . 1 1 17 17 C C2' C 13 77.43 0.05 . 1 . . . . . . . . 5256 1 250 . 1 1 17 17 C C3' C 13 69.77 0.05 . 1 . . . . . . . . 5256 1 251 . 1 1 17 17 C C4' C 13 83.72 0.05 . 1 . . . . . . . . 5256 1 252 . 1 1 17 17 C C5' C 13 65.43 0.05 . 1 . . . . . . . . 5256 1 253 . 1 1 17 17 C P P 31 -4.24 0.01 . 1 . . . . . . . . 5256 1 stop_ save_ ################################### # 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_chemical_shift_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_2 _Assigned_chem_shift_list.Entry_ID 5256 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5256 2 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 12.53 0.01 . 1 . . . . . . . . 5256 2 2 . 1 1 1 1 G N1 N 15 144.79 0.03 . 1 . . . . . . . . 5256 2 3 . 1 1 2 2 G H1 H 1 12.71 0.01 . 1 . . . . . . . . 5256 2 4 . 1 1 2 2 G N1 N 15 144.62 0.03 . 1 . . . . . . . . 5256 2 5 . 1 1 3 3 G H1 H 1 12.54 0.01 . 1 . . . . . . . . 5256 2 6 . 1 1 3 3 G N1 N 15 144.70 0.03 . 1 . . . . . . . . 5256 2 7 . 1 1 4 4 G H1 H 1 12.28 0.01 . 1 . . . . . . . . 5256 2 8 . 1 1 4 4 G N1 N 15 144.28 0.03 . 1 . . . . . . . . 5256 2 9 . 1 1 5 5 A H2 H 1 6.51 0.01 . 1 . . . . . . . . 5256 2 10 . 1 1 5 5 A H61 H 1 7.93 0.01 . 1 . . . . . . . . 5256 2 11 . 1 1 5 5 A N6 N 15 80.64 0.03 . 1 . . . . . . . . 5256 2 12 . 1 1 6 6 U H3 H 1 13.59 0.01 . 1 . . . . . . . . 5256 2 13 . 1 1 6 6 U N3 N 15 158.32 0.03 . 1 . . . . . . . . 5256 2 14 . 1 1 7 7 U H3 H 1 13.23 0.01 . 1 . . . . . . . . 5256 2 15 . 1 1 7 7 U N3 N 15 158.47 0.03 . 1 . . . . . . . . 5256 2 16 . 1 1 8 8 G H1 H 1 10.55 0.01 . 1 . . . . . . . . 5256 2 17 . 1 1 8 8 G N1 N 15 143.30 0.03 . 1 . . . . . . . . 5256 2 18 . 1 1 8 8 G H21 H 1 6.28 0.01 . 1 . . . . . . . . 5256 2 19 . 1 1 8 8 G N2 N 15 71.97 0.03 . 1 . . . . . . . . 5256 2 20 . 1 1 9 9 A H61 H 1 6.43 0.01 . 1 . . . . . . . . 5256 2 21 . 1 1 9 9 A N6 N 15 75.52 0.03 . 1 . . . . . . . . 5256 2 22 . 1 1 10 10 A H61 H 1 6.43 0.01 . 1 . . . . . . . . 5256 2 23 . 1 1 10 10 A N6 N 15 75.52 0.03 . 1 . . . . . . . . 5256 2 24 . 1 1 13 13 U H3 H 1 14.08 0.01 . 1 . . . . . . . . 5256 2 25 . 1 1 13 13 U N3 N 15 159.53 0.03 . 1 . . . . . . . . 5256 2 26 . 1 1 14 14 C H41 H 1 6.93 0.01 . 1 . . . . . . . . 5256 2 27 . 1 1 14 14 C H6 H 1 8.44 0.01 . 1 . . . . . . . . 5256 2 28 . 1 1 14 14 C N4 N 15 95.52 0.03 . 1 . . . . . . . . 5256 2 29 . 1 1 15 15 C H41 H 1 6.89 0.01 . 1 . . . . . . . . 5256 2 30 . 1 1 15 15 C H6 H 1 8.46 0.01 . 1 . . . . . . . . 5256 2 31 . 1 1 15 15 C N4 N 15 95.27 0.03 . 1 . . . . . . . . 5256 2 32 . 1 1 16 16 C H41 H 1 6.93 0.01 . 1 . . . . . . . . 5256 2 33 . 1 1 16 16 C H6 H 1 8.46 0.01 . 1 . . . . . . . . 5256 2 34 . 1 1 16 16 C N4 N 15 95.29 0.03 . 1 . . . . . . . . 5256 2 35 . 1 1 17 17 C H41 H 1 7.04 0.01 . 1 . . . . . . . . 5256 2 36 . 1 1 17 17 C H6 H 1 8.29 0.01 . 1 . . . . . . . . 5256 2 37 . 1 1 17 17 C N4 N 15 94.23 0.03 . 1 . . . . . . . . 5256 2 stop_ save_