################################### # 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 7392 _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 NOESY' . . . 7392 1 2 'Magnitude COSY' . . . 7392 1 3 E-COSY . . . 7392 1 4 DQF-COSY . . . 7392 1 5 P-COSY . . . 7392 1 6 '2D NOESY' . . . 7392 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 DC H1' H 1 5.74 . . . . . . . 1 C H1' . 7392 1 2 . 1 1 1 1 DC H2' H 1 2.33 . . . . . . . 1 C H2' . 7392 1 3 . 1 1 1 1 DC H2'' H 1 2.57 . . 2 . . . . 1 C H2'' . 7392 1 4 . 1 1 1 1 DC H3' H 1 4.64 . . . . . . . 1 C H3' . 7392 1 5 . 1 1 1 1 DC H4' H 1 3.99 . . . . . . . 1 C H4' . 7392 1 6 . 1 1 1 1 DC H5' H 1 3.99 . . . . . . . 1 C H5' . 7392 1 7 . 1 1 1 1 DC H5'' H 1 3.76 . . 2 . . . . 1 C H5'' . 7392 1 8 . 1 1 1 1 DC H6 H 1 7.90 . . 1 . . . . 1 C H6 . 7392 1 9 . 1 1 2 2 DT H1' H 1 5.99 . . . . . . . 2 T H1' . 7392 1 10 . 1 1 2 2 DT H2' H 1 2.03 . . . . . . . 2 T H2' . 7392 1 11 . 1 1 2 2 DT H2'' H 1 2.56 . . 2 . . . . 2 T H2'' . 7392 1 12 . 1 1 2 2 DT H3' H 1 4.90 . . . . . . . 2 T H3' . 7392 1 13 . 1 1 2 2 DT H4' H 1 4.17 . . . . . . . 2 T H4' . 7392 1 14 . 1 1 2 2 DT H5' H 1 3.99 . . . . . . . 2 T H5' . 7392 1 15 . 1 1 2 2 DT H5'' H 1 3.99 . . 2 . . . . 2 T H5'' . 7392 1 16 . 1 1 2 2 DT H6 H 1 7.69 . . 1 . . . . 2 T H6 . 7392 1 17 . 1 1 3 3 DC H1' H 1 5.88 . . . . . . . 3 C H1' . 7392 1 18 . 1 1 3 3 DC H2' H 1 1.97 . . . . . . . 3 C H2' . 7392 1 19 . 1 1 3 3 DC H2'' H 1 2.53 . . 2 . . . . 3 C H2'' . 7392 1 20 . 1 1 3 3 DC H3' H 1 4.82 . . . . . . . 3 C H3' . 7392 1 21 . 1 1 3 3 DC H4' H 1 4.22 . . . . . . . 3 C H4' . 7392 1 22 . 1 1 3 3 DC H5' H 1 4.02 . . . . . . . 3 C H5' . 7392 1 23 . 1 1 3 3 DC H5'' H 1 7.32 . . 2 . . . . 3 C H5'' . 7392 1 24 . 1 1 3 3 DC H6 H 1 5.48 . . 1 . . . . 3 C H6 . 7392 1 25 . 1 1 4 4 DG H1' H 1 6.51 . . . . . . . 4 G H1' . 7392 1 26 . 1 1 4 4 DG H2' H 1 3.59 . . . . . . . 4 G H2' . 7392 1 27 . 1 1 4 4 DG H2'' H 1 2.21 . . 2 . . . . 4 G H2'' . 7392 1 28 . 1 1 4 4 DG H3' H 1 4.92 . . . . . . . 4 G H3' . 7392 1 29 . 1 1 4 4 DG H4' H 1 4.24 . . . . . . . 4 G H4' . 7392 1 30 . 1 1 5 5 DG H1' H 1 5.73 . . . . . . . 5 G H1' . 7392 1 31 . 1 1 5 5 DG H2' H 1 2.35 . . . . . . . 5 G H2' . 7392 1 32 . 1 1 5 5 DG H2'' H 1 2.47 . . 2 . . . . 5 G H2'' . 7392 1 33 . 1 1 5 5 DG H3' H 1 4.97 . . . . . . . 5 G H3' . 7392 1 34 . 1 1 5 5 DG H4' H 1 4.37 . . . . . . . 5 G H4' . 7392 1 35 . 1 1 5 5 DG H5' H 1 4.13 . . . . . . . 5 G H5' . 7392 1 36 . 1 1 5 5 DG H5'' H 1 3.88 . . 2 . . . . 5 G H5'' . 7392 1 37 . 1 1 6 6 DC H1' H 1 5.59 . . . . . . . 6 C H1' . 7392 1 38 . 1 1 6 6 DC H2' H 1 1.87 . . . . . . . 6 C H2' . 7392 1 39 . 1 1 6 6 DC H2'' H 1 2.27 . . 2 . . . . 6 C H2'' . 7392 1 40 . 1 1 6 6 DC H3' H 1 4.85 . . . . . . . 6 C H3' . 7392 1 41 . 1 1 6 6 DC H4' H 1 4.06 . . . . . . . 6 C H4' . 7392 1 42 . 1 1 6 6 DC H5' H 1 4.87 . . . . . . . 6 C H5' . 7392 1 43 . 1 1 6 6 DC H5'' H 1 4.02 . . 2 . . . . 6 C H5'' . 7392 1 44 . 1 1 6 6 DC H6 H 1 7.23 . . 1 . . . . 6 C H6 . 7392 1 45 . 1 1 7 7 DG H1' H 1 5.69 . . . . . . . 7 G H1' . 7392 1 46 . 1 1 7 7 DG H2' H 1 2.49 . . . . . . . 7 G H2' . 7392 1 47 . 1 1 7 7 DG H2'' H 1 2.55 . . 2 . . . . 7 G H2'' . 7392 1 48 . 1 1 7 7 DG H3' H 1 4.83 . . . . . . . 7 G H3' . 7392 1 49 . 1 1 7 7 DG H4' H 1 4.31 . . . . . . . 7 G H4' . 7392 1 50 . 1 1 7 7 DG H5' H 1 7.82 . . . . . . . 7 G H5' . 7392 1 51 . 1 1 8 8 DC H1' H 1 5.76 . . . . . . . 8 C H1' . 7392 1 52 . 1 1 8 8 DC H2' H 1 1.92 . . . . . . . 8 C H2' . 7392 1 53 . 1 1 8 8 DC H2'' H 1 2.29 . . 2 . . . . 8 C H2'' . 7392 1 54 . 1 1 8 8 DC H3' H 1 4.75 . . . . . . . 8 C H3' . 7392 1 55 . 1 1 8 8 DC H4' H 1 4.06 . . . . . . . 8 C H4' . 7392 1 56 . 1 1 8 8 DC H5' H 1 3.92 . . . . . . . 8 C H5' . 7392 1 57 . 1 1 8 8 DC H5'' H 1 3.99 . . 2 . . . . 8 C H5'' . 7392 1 58 . 1 1 8 8 DC H6 H 1 7.29 . . 1 . . . . 8 C H6 . 7392 1 59 . 1 1 9 9 DC H1' H 1 5.30 . . . . . . . 9 C H1' . 7392 1 60 . 1 1 9 9 DC H2' H 1 1.91 . . . . . . . 9 C H2' . 7392 1 61 . 1 1 9 9 DC H2'' H 1 2.37 . . 2 . . . . 9 C H2'' . 7392 1 62 . 1 1 9 9 DC H3' H 1 4.80 . . . . . . . 9 C H3' . 7392 1 63 . 1 1 9 9 DC H4' H 1 3.92 . . . . . . . 9 C H4' . 7392 1 64 . 1 1 9 9 DC H5' H 1 3.97 . . . . . . . 9 C H5' . 7392 1 65 . 1 1 9 9 DC H5'' H 1 3.93 . . 2 . . . . 9 C H5'' . 7392 1 66 . 1 1 10 10 DA H1' H 1 6.16 . . . . . . . 10 A H1' . 7392 1 67 . 1 1 10 10 DA H2' H 1 2.69 . . . . . . . 10 A H2' . 7392 1 68 . 1 1 10 10 DA H2'' H 1 2.91 . . 2 . . . . 10 A H2'' . 7392 1 69 . 1 1 10 10 DA H3' H 1 4.99 . . . . . . . 10 A H3' . 7392 1 70 . 1 1 10 10 DA H4' H 1 4.30 . . . . . . . 10 A H4' . 7392 1 71 . 1 1 10 10 DA H5' H 1 4.05 . . . . . . . 10 A H5' . 7392 1 72 . 1 1 10 10 DA H5'' H 1 4.18 . . 2 . . . . 10 A H5'' . 7392 1 73 . 1 1 10 10 DA H8 H 1 7.72 . . 1 . . . . 10 A H8 . 7392 1 74 . 1 1 11 11 DT H1' H 1 5.89 . . . . . . . 11 T H1' . 7392 1 75 . 1 1 11 11 DT H2' H 1 2.00 . . . . . . . 11 T H2' . 7392 1 76 . 1 1 11 11 DT H2'' H 1 2.43 . . 2 . . . . 11 T H2'' . 7392 1 77 . 1 1 11 11 DT H3' H 1 4.82 . . . . . . . 11 T H3' . 7392 1 78 . 1 1 11 11 DT H4' H 1 4.70 . . . . . . . 11 T H4' . 7392 1 79 . 1 1 11 11 DT H5' H 1 4.02 . . . . . . . 11 T H5' . 7392 1 80 . 1 1 11 11 DT H5'' H 1 7.19 . . 2 . . . . 11 T H5'' . 7392 1 81 . 1 1 12 12 DC H1' H 1 6.13 . . . . . . . 12 C H1' . 7392 1 82 . 1 1 12 12 DC H2' H 1 2.10 . . . . . . . 12 C H2' . 7392 1 83 . 1 1 12 12 DC H2'' H 1 2.15 . . 2 . . . . 12 C H2'' . 7392 1 84 . 1 1 12 12 DC H3' H 1 4.54 . . . . . . . 12 C H3' . 7392 1 85 . 1 1 12 12 DC H4' H 1 3.88 . . . . . . . 12 C H4' . 7392 1 86 . 1 1 12 12 DC H5' H 1 7.59 . . . . . . . 12 C H5' . 7392 1 87 . 1 1 12 12 DC H5'' H 1 5.55 . . 2 . . . . 12 C H5'' . 7392 1 88 . 2 2 1 1 DG H1' H 1 5.53 . . . . . . . 13 G H1' . 7392 1 89 . 2 2 1 1 DG H2' H 1 2.13 . . . . . . . 13 G H2' . 7392 1 90 . 2 2 1 1 DG H2'' H 1 2.65 . . 2 . . . . 13 G H2'' . 7392 1 91 . 2 2 1 1 DG H3' H 1 4.84 . . . . . . . 13 G H3' . 7392 1 92 . 2 2 1 1 DG H4' H 1 4.17 . . . . . . . 13 G H4' . 7392 1 93 . 2 2 1 1 DG H5' H 1 3.57 . . . . . . . 13 G H5' . 7392 1 94 . 2 2 1 1 DG H5'' H 1 3.68 . . 2 . . . . 13 G H5'' . 7392 1 95 . 2 2 2 2 DA H1' H 1 6.18 . . . . . . . 14 A H1' . 7392 1 96 . 2 2 2 2 DA H2' H 1 2.72 . . . . . . . 14 A H2' . 7392 1 97 . 2 2 2 2 DA H2'' H 1 2.93 . . 2 . . . . 14 A H2'' . 7392 1 98 . 2 2 2 2 DA H3' H 1 4.92 . . . . . . . 14 A H3' . 7392 1 99 . 2 2 2 2 DA H4' H 1 4.35 . . . . . . . 14 A H4' . 7392 1 100 . 2 2 2 2 DA H5' H 1 4.01 . . . . . . . 14 A H5' . 7392 1 101 . 2 2 2 2 DA H5'' H 1 4.14 . . 2 . . . . 14 A H5'' . 7392 1 102 . 2 2 2 2 DA H8 H 1 7.93 . . 1 . . . . 14 A H8 . 7392 1 103 . 2 2 3 3 DT H1' H 1 5.57 . . . . . . . 15 T H1' . 7392 1 104 . 2 2 3 3 DT H2' H 1 1.82 . . . . . . . 15 T H2' . 7392 1 105 . 2 2 3 3 DT H2'' H 1 2.21 . . 2 . . . . 15 T H2'' . 7392 1 106 . 2 2 3 3 DT H3' H 1 4.92 . . . . . . . 15 T H3' . 7392 1 107 . 2 2 3 3 DT H4' H 1 4.02 . . . . . . . 15 T H4' . 7392 1 108 . 2 2 3 3 DT H5' H 1 3.91 . . . . . . . 15 T H5' . 7392 1 109 . 2 2 3 3 DT H5'' H 1 7.08 . . 2 . . . . 15 T H5'' . 7392 1 110 . 2 2 4 4 DG H1' H 1 5.50 . . . . . . . 16 G H1' . 7392 1 111 . 2 2 4 4 DG H2' H 1 2.48 . . . . . . . 16 G H2' . 7392 1 112 . 2 2 4 4 DG H2'' H 1 2.58 . . 2 . . . . 16 G H2'' . 7392 1 113 . 2 2 4 4 DG H3' H 1 4.94 . . . . . . . 16 G H3' . 7392 1 114 . 2 2 4 4 DG H4' H 1 4.22 . . . . . . . 16 G H4' . 7392 1 115 . 2 2 4 4 DG H5' H 1 3.98 . . . . . . . 16 G H5' . 7392 1 116 . 2 2 4 4 DG H5'' H 1 7.76 . . 2 . . . . 16 G H5'' . 7392 1 117 . 2 2 5 5 DG H1' H 1 5.69 . . . . . . . 17 G H1' . 7392 1 118 . 2 2 5 5 DG H2' H 1 2.39 . . . . . . . 17 G H2' . 7392 1 119 . 2 2 5 5 DG H2'' H 1 2.52 . . 2 . . . . 17 G H2'' . 7392 1 120 . 2 2 5 5 DG H3' H 1 4.84 . . . . . . . 17 G H3' . 7392 1 121 . 2 2 5 5 DG H4' H 1 4.36 . . . . . . . 17 G H4' . 7392 1 122 . 2 2 5 5 DG H5' H 1 7.67 . . . . . . . 17 G H5' . 7392 1 123 . 2 2 6 6 DC H1' H 1 5.47 . . . . . . . 18 C H1' . 7392 1 124 . 2 2 6 6 DC H2' H 1 1.81 . . . . . . . 18 C H2' . 7392 1 125 . 2 2 6 6 DC H2'' H 1 2.21 . . 2 . . . . 18 C H2'' . 7392 1 126 . 2 2 6 6 DC H3' H 1 4.82 . . . . . . . 18 C H3' . 7392 1 127 . 2 2 6 6 DC H4' H 1 3.99 . . . . . . . 18 C H4' . 7392 1 128 . 2 2 6 6 DC H5' H 1 7.20 . . . . . . . 18 C H5' . 7392 1 129 . 2 2 6 6 DC H5'' H 1 5.08 . . 2 . . . . 18 C H5'' . 7392 1 130 . 2 2 7 7 DG H1' H 1 5.73 . . . . . . . 19 G H1' . 7392 1 131 . 2 2 7 7 DG H2' H 1 2.46 . . . . . . . 19 G H2' . 7392 1 132 . 2 2 7 7 DG H2'' H 1 2.57 . . 2 . . . . 19 G H2'' . 7392 1 133 . 2 2 7 7 DG H3' H 1 5.06 . . . . . . . 19 G H3' . 7392 1 134 . 2 2 7 7 DG H4' H 1 4.26 . . . . . . . 19 G H4' . 7392 1 135 . 2 2 7 7 DG H5' H 1 3.99 . . . . . . . 19 G H5' . 7392 1 136 . 2 2 7 7 DG H5'' H 1 3.98 . . 2 . . . . 19 G H5'' . 7392 1 137 . 2 2 8 8 DC H1' H 1 5.82 . . . . . . . 20 C H1' . 7392 1 138 . 2 2 8 8 DC H2' H 1 1.82 . . . . . . . 20 C H2' . 7392 1 139 . 2 2 8 8 DC H2'' H 1 2.20 . . 2 . . . . 20 C H2'' . 7392 1 140 . 2 2 8 8 DC H3' H 1 4.87 . . . . . . . 20 C H3' . 7392 1 141 . 2 2 8 8 DC H4' H 1 4.14 . . . . . . . 20 C H4' . 7392 1 142 . 2 2 8 8 DC H5' H 1 4.08 . . . . . . . 20 C H5' . 7392 1 143 . 2 2 8 8 DC H5'' H 1 6.85 . . 2 . . . . 20 C H5'' . 7392 1 144 . 2 2 8 8 DC H6 H 1 4.97 . . 1 . . . . 20 C H6 . 7392 1 145 . 2 2 9 9 DC H1' H 1 6.42 . . . . . . . 21 C H1' . 7392 1 146 . 2 2 9 9 DC H2' H 1 2.30 . . . . . . . 21 C H2' . 7392 1 147 . 2 2 9 9 DC H2'' H 1 2.60 . . 2 . . . . 21 C H2'' . 7392 1 148 . 2 2 9 9 DC H3' H 1 4.95 . . . . . . . 21 C H3' . 7392 1 149 . 2 2 9 9 DC H4' H 1 4.54 . . . . . . . 21 C H4' . 7392 1 150 . 2 2 9 9 DC H5' H 1 4.05 . . . . . . . 21 C H5' . 7392 1 151 . 2 2 9 9 DC H5'' H 1 4.14 . . 2 . . . . 21 C H5'' . 7392 1 152 . 2 2 9 9 DC H6 H 1 7.99 . . 1 . . . . 21 C H6 . 7392 1 153 . 2 2 10 10 DG H1' H 1 5.06 . . . . . . . 22 G H1' . 7392 1 154 . 2 2 10 10 DG H2' H 1 2.04 . . . . . . . 22 G H2' . 7392 1 155 . 2 2 10 10 DG H2'' H 1 2.34 . . 2 . . . . 22 G H2'' . 7392 1 156 . 2 2 10 10 DG H3' H 1 4.80 . . . . . . . 22 G H3' . 7392 1 157 . 2 2 10 10 DG H4' H 1 4.33 . . . . . . . 22 G H4' . 7392 1 158 . 2 2 10 10 DG H5' H 1 3.94 . . . . . . . 22 G H5' . 7392 1 159 . 2 2 10 10 DG H5'' H 1 4.23 . . 2 . . . . 22 G H5'' . 7392 1 160 . 2 2 11 11 DA H1' H 1 5.89 . . . . . . . 23 A H1' . 7392 1 161 . 2 2 11 11 DA H2' H 1 2.44 . . . . . . . 23 A H2' . 7392 1 162 . 2 2 11 11 DA H2'' H 1 2.71 . . 2 . . . . 23 A H2'' . 7392 1 163 . 2 2 11 11 DA H3' H 1 4.94 . . . . . . . 23 A H3' . 7392 1 164 . 2 2 11 11 DA H4' H 1 4.34 . . . . . . . 23 A H4' . 7392 1 165 . 2 2 11 11 DA H5' H 1 4.23 . . . . . . . 23 A H5' . 7392 1 166 . 2 2 11 11 DA H5'' H 1 7.94 . . 2 . . . . 23 A H5'' . 7392 1 167 . 2 2 12 12 DG H1' H 1 5.85 . . . . . . . 24 G H1' . 7392 1 168 . 2 2 12 12 DG H2' H 1 2.23 . . . . . . . 24 G H2' . 7392 1 169 . 2 2 12 12 DG H2'' H 1 2.11 . . 2 . . . . 24 G H2'' . 7392 1 170 . 2 2 12 12 DG H3' H 1 4.57 . . . . . . . 24 G H3' . 7392 1 171 . 2 2 12 12 DG H4' H 1 4.33 . . . . . . . 24 G H4' . 7392 1 172 . 2 2 12 12 DG H5' H 1 3.87 . . . . . . . 24 G H5' . 7392 1 173 . 2 2 12 12 DG H5'' H 1 4.00 . . 2 . . . . 24 G H5'' . 7392 1 stop_ save_