################################### # 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 18454 _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 NOESY' . . . 18454 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 . . . . . . B 1 DC H1' . 18454 1 2 . 1 1 1 1 DC H2' H 1 1.98 . . . . . . B 1 DC H2' . 18454 1 3 . 1 1 1 1 DC H2'' H 1 2.39 . . . . . . B 1 DC H2'' . 18454 1 4 . 1 1 1 1 DC H3' H 1 4.67 . . . . . . B 1 DC H3' . 18454 1 5 . 1 1 1 1 DC H4' H 1 4.03 . . . . . . B 1 DC H4' . 18454 1 6 . 1 1 1 1 DC H5 H 1 5.86 . . . . . . B 1 DC H5 . 18454 1 7 . 1 1 1 1 DC H6 H 1 7.60 . . . . . . B 1 DC H6 . 18454 1 8 . 1 1 2 2 DG H1' H 1 5.93 . . . . . . B 2 DG H1' . 18454 1 9 . 1 1 2 2 DG H2' H 1 2.64 . . . . . . B 2 DG H2' . 18454 1 10 . 1 1 2 2 DG H2'' H 1 2.74 . . . . . . B 2 DG H2'' . 18454 1 11 . 1 1 2 2 DG H3' H 1 4.94 . . . . . . B 2 DG H3' . 18454 1 12 . 1 1 2 2 DG H4' H 1 4.32 . . . . . . B 2 DG H4' . 18454 1 13 . 1 1 2 2 DG H8 H 1 7.93 . . . . . . B 2 DG H8 . 18454 1 14 . 1 1 3 3 DT H1' H 1 5.65 . . . . . . B 3 DT H1' . 18454 1 15 . 1 1 3 3 DT H2' H 1 2.02 . . . . . . B 3 DT H2' . 18454 1 16 . 1 1 3 3 DT H2'' H 1 2.37 . . . . . . B 3 DT H2'' . 18454 1 17 . 1 1 3 3 DT H3' H 1 4.84 . . . . . . B 3 DT H3' . 18454 1 18 . 1 1 3 3 DT H6 H 1 7.20 . . . . . . B 3 DT H6 . 18454 1 19 . 1 1 3 3 DT H71 H 1 1.46 . . . . . . B 3 DT H71 . 18454 1 20 . 1 1 3 3 DT H72 H 1 1.46 . . . . . . B 3 DT H72 . 18454 1 21 . 1 1 3 3 DT H73 H 1 1.46 . . . . . . B 3 DT H73 . 18454 1 22 . 1 1 4 4 DA H1' H 1 6.08 . . . . . . B 4 DA H1' . 18454 1 23 . 1 1 4 4 DA H2 H 1 7.33 . . . . . . B 4 DA H2 . 18454 1 24 . 1 1 4 4 DA H2' H 1 2.65 . . . . . . B 4 DA H2' . 18454 1 25 . 1 1 4 4 DA H2'' H 1 2.77 . . . . . . B 4 DA H2'' . 18454 1 26 . 1 1 4 4 DA H3' H 1 4.96 . . . . . . B 4 DA H3' . 18454 1 27 . 1 1 4 4 DA H4' H 1 4.37 . . . . . . B 4 DA H4' . 18454 1 28 . 1 1 4 4 DA H8 H 1 8.23 . . . . . . B 4 DA H8 . 18454 1 29 . 1 1 5 5 DC H1' H 1 5.61 . . . . . . B 5 DC H1' . 18454 1 30 . 1 1 5 5 DC H2' H 1 1.71 . . . . . . B 5 DC H2' . 18454 1 31 . 1 1 5 5 DC H2'' H 1 2.43 . . . . . . B 5 DC H2'' . 18454 1 32 . 1 1 5 5 DC H3' H 1 4.56 . . . . . . B 5 DC H3' . 18454 1 33 . 1 1 5 5 DC H4' H 1 4.11 . . . . . . B 5 DC H4' . 18454 1 34 . 1 1 5 5 DC H5 H 1 5.19 . . . . . . B 5 DC H5 . 18454 1 35 . 1 1 5 5 DC H6 H 1 7.10 . . . . . . B 5 DC H6 . 18454 1 36 . 1 1 6 6 DG H1' H 1 5.82 . . . . . . B 6 63G H1' . 18454 1 37 . 1 1 6 6 DG H2' H 1 2.50 . . . . . . B 6 63G H2' . 18454 1 38 . 1 1 6 6 DG H3' H 1 4.87 . . . . . . B 6 63G H3' . 18454 1 39 . 1 1 6 6 DG H4' H 1 4.25 . . . . . . B 6 63G H4' . 18454 1 40 . 1 1 6 6 DG H8 H 1 7.72 . . . . . . B 6 63G H8 . 18454 1 41 . 1 1 7 7 DC H1' H 1 5.55 . . . . . . B 7 DC H1' . 18454 1 42 . 1 1 7 7 DC H2' H 1 2.08 . . . . . . B 7 DC H2' . 18454 1 43 . 1 1 7 7 DC H2'' H 1 2.34 . . . . . . B 7 DC H2'' . 18454 1 44 . 1 1 7 7 DC H3' H 1 4.86 . . . . . . B 7 DC H3' . 18454 1 45 . 1 1 7 7 DC H5 H 1 5.35 . . . . . . B 7 DC H5 . 18454 1 46 . 1 1 7 7 DC H6 H 1 7.39 . . . . . . B 7 DC H6 . 18454 1 47 . 1 1 8 8 DA H1' H 1 6.15 . . . . . . B 8 DA H1' . 18454 1 48 . 1 1 8 8 DA H2 H 1 7.48 . . . . . . B 8 DA H2 . 18454 1 49 . 1 1 8 8 DA H2' H 1 2.62 . . . . . . B 8 DA H2' . 18454 1 50 . 1 1 8 8 DA H2'' H 1 2.88 . . . . . . B 8 DA H2'' . 18454 1 51 . 1 1 8 8 DA H3' H 1 4.98 . . . . . . B 8 DA H3' . 18454 1 52 . 1 1 8 8 DA H4' H 1 4.37 . . . . . . B 8 DA H4' . 18454 1 53 . 1 1 8 8 DA H8 H 1 8.19 . . . . . . B 8 DA H8 . 18454 1 54 . 1 1 9 9 DT H1' H 1 5.67 . . . . . . B 9 DT H1' . 18454 1 55 . 1 1 9 9 DT H2' H 1 1.91 . . . . . . B 9 DT H2' . 18454 1 56 . 1 1 9 9 DT H2'' H 1 2.30 . . . . . . B 9 DT H2'' . 18454 1 57 . 1 1 9 9 DT H3' H 1 4.81 . . . . . . B 9 DT H3' . 18454 1 58 . 1 1 9 9 DT H4' H 1 4.04 . . . . . . B 9 DT H4' . 18454 1 59 . 1 1 9 9 DT H6 H 1 7.03 . . . . . . B 9 DT H6 . 18454 1 60 . 1 1 9 9 DT H71 H 1 1.472 . . . . . . B 9 DT H71 . 18454 1 61 . 1 1 9 9 DT H72 H 1 1.472 . . . . . . B 9 DT H72 . 18454 1 62 . 1 1 9 9 DT H73 H 1 1.472 . . . . . . B 9 DT H73 . 18454 1 63 . 1 1 10 10 DG H1' H 1 5.87 . . . . . . B 10 DG H1' . 18454 1 64 . 1 1 10 10 DG H2' H 1 2.55 . . . . . . B 10 DG H2' . 18454 1 65 . 1 1 10 10 DG H2'' H 1 2.65 . . . . . . B 10 DG H2'' . 18454 1 66 . 1 1 10 10 DG H3' H 1 4.92 . . . . . . B 10 DG H3' . 18454 1 67 . 1 1 10 10 DG H4' H 1 4.31 . . . . . . B 10 DG H4' . 18454 1 68 . 1 1 10 10 DG H8 H 1 7.8 . . . . . . B 10 DG H8 . 18454 1 69 . 1 1 11 11 DC H1' H 1 6.14 . . . . . . B 11 DC H1' . 18454 1 70 . 1 1 11 11 DC H2' H 1 2.13 . . . . . . B 11 DC H2' . 18454 1 71 . 1 1 11 11 DC H2'' H 1 2.13 . . . . . . B 11 DC H2'' . 18454 1 72 . 1 1 11 11 DC H3' H 1 4.45 . . . . . . B 11 DC H3' . 18454 1 73 . 1 1 11 11 DC H5 H 1 5.36 . . . . . . B 11 DC H5 . 18454 1 74 . 1 1 11 11 DC H6 H 1 7.40 . . . . . . B 11 DC H6 . 18454 1 75 . 2 2 1 1 DG H1' H 1 5.94 . . . . . . D 1 DG H1' . 18454 1 76 . 2 2 1 1 DG H2' H 1 2.58 . . . . . . D 1 DG H2' . 18454 1 77 . 2 2 1 1 DG H2'' H 1 2.74 . . . . . . D 1 DG H2'' . 18454 1 78 . 2 2 1 1 DG H3' H 1 4.81 . . . . . . D 1 DG H3' . 18454 1 79 . 2 2 1 1 DG H4' H 1 4.20 . . . . . . D 1 DG H4' . 18454 1 80 . 2 2 1 1 DG H8 H 1 7.90 . . . . . . D 1 DG H8 . 18454 1 81 . 2 2 2 2 DC H1' H 1 5.64 . . . . . . D 2 DC H1' . 18454 1 82 . 2 2 2 2 DC H2' H 1 2.12 . . . . . . D 2 DC H2' . 18454 1 83 . 2 2 2 2 DC H2'' H 1 2.44 . . . . . . D 2 DC H2'' . 18454 1 84 . 2 2 2 2 DC H3' H 1 4.86 . . . . . . D 2 DC H3' . 18454 1 85 . 2 2 2 2 DC H4' H 1 4.18 . . . . . . D 2 DC H4' . 18454 1 86 . 2 2 2 2 DC H5 H 1 5.39 . . . . . . D 2 DC H5 . 18454 1 87 . 2 2 2 2 DC H6 H 1 7.43 . . . . . . D 2 DC H6 . 18454 1 88 . 2 2 3 3 DA H1' H 1 6.24 . . . . . . D 3 DA H1' . 18454 1 89 . 2 2 3 3 DA H2 H 1 7.65 . . . . . . D 3 DA H2 . 18454 1 90 . 2 2 3 3 DA H2' H 1 2.68 . . . . . . D 3 DA H2' . 18454 1 91 . 2 2 3 3 DA H2'' H 1 2.92 . . . . . . D 3 DA H2'' . 18454 1 92 . 2 2 3 3 DA H3' H 1 5.01 . . . . . . D 3 DA H3' . 18454 1 93 . 2 2 3 3 DA H4' H 1 4.40 . . . . . . D 3 DA H4' . 18454 1 94 . 2 2 3 3 DA H8 H 1 8.30 . . . . . . D 3 DA H8 . 18454 1 95 . 2 2 4 4 DT H1' H 1 5.68 . . . . . . D 4 DT H1' . 18454 1 96 . 2 2 4 4 DT H2' H 1 1.92 . . . . . . D 4 DT H2' . 18454 1 97 . 2 2 4 4 DT H2'' H 1 2.36 . . . . . . D 4 DT H2'' . 18454 1 98 . 2 2 4 4 DT H3' H 1 4.82 . . . . . . D 4 DT H3' . 18454 1 99 . 2 2 4 4 DT H4' H 1 4.12 . . . . . . D 4 DT H4' . 18454 1 100 . 2 2 4 4 DT H6 H 1 7.05 . . . . . . D 4 DT H6 . 18454 1 101 . 2 2 4 4 DT H71 H 1 1.44 . . . . . . D 4 DT H71 . 18454 1 102 . 2 2 4 4 DT H72 H 1 1.44 . . . . . . D 4 DT H72 . 18454 1 103 . 2 2 4 4 DT H73 H 1 1.44 . . . . . . D 4 DT H73 . 18454 1 104 . 2 2 5 5 DG H1' H 1 5.59 . . . . . . D 5 DG H1' . 18454 1 105 . 2 2 5 5 DG H2' H 1 2.60 . . . . . . D 5 DG H2' . 18454 1 106 . 2 2 5 5 DG H2'' H 1 2.73 . . . . . . D 5 DG H2'' . 18454 1 107 . 2 2 5 5 DG H3' H 1 4.95 . . . . . . D 5 DG H3' . 18454 1 108 . 2 2 5 5 DG H4' H 1 4.31 . . . . . . D 5 DG H4' . 18454 1 109 . 2 2 5 5 DG H8 H 1 7.82 . . . . . . D 5 DG H8 . 18454 1 110 . 2 2 6 6 DA H1' H 1 6.06 . . . . . . D 6 DA H1' . 18454 1 111 . 2 2 6 6 DA H2 H 1 7.78 . . . . . . D 6 DA H2 . 18454 1 112 . 2 2 6 6 DA H2' H 1 2.64 . . . . . . D 6 DA H2' . 18454 1 113 . 2 2 6 6 DA H2'' H 1 2.89 . . . . . . D 6 DA H2'' . 18454 1 114 . 2 2 6 6 DA H3' H 1 5.02 . . . . . . D 6 DA H3' . 18454 1 115 . 2 2 6 6 DA H4' H 1 4.43 . . . . . . D 6 DA H4' . 18454 1 116 . 2 2 6 6 DA H8 H 1 8.21 . . . . . . D 6 DA H8 . 18454 1 117 . 2 2 7 7 DG H1' H 1 5.84 . . . . . . D 7 DG H1' . 18454 1 118 . 2 2 7 7 DG H2' H 1 2.49 . . . . . . D 7 DG H2' . 18454 1 119 . 2 2 7 7 DG H2'' H 1 2.71 . . . . . . D 7 DG H2'' . 18454 1 120 . 2 2 7 7 DG H3' H 1 4.94 . . . . . . D 7 DG H3' . 18454 1 121 . 2 2 7 7 DG H4' H 1 4.35 . . . . . . D 7 DG H4' . 18454 1 122 . 2 2 7 7 DG H8 H 1 7.67 . . . . . . D 7 DG H8 . 18454 1 123 . 2 2 8 8 DT H1' H 1 5.61 . . . . . . D 8 DT H1' . 18454 1 124 . 2 2 8 8 DT H2' H 1 2.01 . . . . . . D 8 DT H2' . 18454 1 125 . 2 2 8 8 DT H2'' H 1 2.36 . . . . . . D 8 DT H2'' . 18454 1 126 . 2 2 8 8 DT H3' H 1 4.83 . . . . . . D 8 DT H3' . 18454 1 127 . 2 2 8 8 DT H6 H 1 7.10 . . . . . . D 8 DT H6 . 18454 1 128 . 2 2 8 8 DT H71 H 1 1.34 . . . . . . D 8 DT H71 . 18454 1 129 . 2 2 8 8 DT H72 H 1 1.34 . . . . . . D 8 DT H72 . 18454 1 130 . 2 2 8 8 DT H73 H 1 1.34 . . . . . . D 8 DT H73 . 18454 1 131 . 2 2 9 9 DA H1' H 1 6.16 . . . . . . D 9 DA H1' . 18454 1 132 . 2 2 9 9 DA H2 H 1 7.53 . . . . . . D 9 DA H2 . 18454 1 133 . 2 2 9 9 DA H2' H 1 2.66 . . . . . . D 9 DA H2' . 18454 1 134 . 2 2 9 9 DA H2'' H 1 2.81 . . . . . . D 9 DA H2'' . 18454 1 135 . 2 2 9 9 DA H3' H 1 4.99 . . . . . . D 9 DA H3' . 18454 1 136 . 2 2 9 9 DA H4' H 1 4.37 . . . . . . D 9 DA H4' . 18454 1 137 . 2 2 9 9 DA H8 H 1 8.22 . . . . . . D 9 DA H8 . 18454 1 138 . 2 2 10 10 DC H1' H 1 5.61 . . . . . . D 10 DC H1' . 18454 1 139 . 2 2 10 10 DC H2' H 1 1.81 . . . . . . D 10 DC H2' . 18454 1 140 . 2 2 10 10 DC H2'' H 1 2.24 . . . . . . D 10 DC H2'' . 18454 1 141 . 2 2 10 10 DC H3' H 1 4.74 . . . . . . D 10 DC H3' . 18454 1 142 . 2 2 10 10 DC H4' H 1 4.10 . . . . . . D 10 DC H4' . 18454 1 143 . 2 2 10 10 DC H5 H 1 5.32 . . . . . . D 10 DC H5 . 18454 1 144 . 2 2 10 10 DC H6 H 1 7.22 . . . . . . D 10 DC H6 . 18454 1 145 . 2 2 11 11 DG H1' H 1 6.09 . . . . . . D 11 DG H1' . 18454 1 146 . 2 2 11 11 DG H2' H 1 2.54 . . . . . . D 11 DG H2' . 18454 1 147 . 2 2 11 11 DG H2'' H 1 2.32 . . . . . . D 11 DG H2'' . 18454 1 148 . 2 2 11 11 DG H3' H 1 4.62 . . . . . . D 11 DG H3' . 18454 1 149 . 2 2 11 11 DG H4' H 1 4.12 . . . . . . D 11 DG H4' . 18454 1 150 . 2 2 11 11 DG H8 H 1 7.85 . . . . . . D 11 DG H8 . 18454 1 stop_ save_