################################### # 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_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6009 _Assigned_chem_shift_list.ID 1 _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 . 6009 1 . . 2 $sample_2 . 6009 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 11.80 0.004 . 1 . . . . . . . . 6009 1 2 . 1 1 1 1 DG H21 H 1 9.89 0.004 . 1 . . . . . . . . 6009 1 3 . 1 1 1 1 DG H22 H 1 6.82 0.004 . 1 . . . . . . . . 6009 1 4 . 1 1 1 1 DG H8 H 1 7.57 0.004 . 1 . . . . . . . . 6009 1 5 . 1 1 1 1 DG H1' H 1 6.11 0.004 . 1 . . . . . . . . 6009 1 6 . 1 1 1 1 DG H2' H 1 2.96 0.004 . 1 . . . . . . . . 6009 1 7 . 1 1 1 1 DG H2'' H 1 3.07 0.004 . 1 . . . . . . . . 6009 1 8 . 1 1 1 1 DG H3' H 1 4.95 0.004 . 1 . . . . . . . . 6009 1 9 . 1 1 1 1 DG H4' H 1 4.20 0.004 . 1 . . . . . . . . 6009 1 10 . 1 1 1 1 DG H5' H 1 4.05 0.004 . 2 . . . . . . . . 6009 1 11 . 1 1 1 1 DG H5'' H 1 4.41 0.004 . 2 . . . . . . . . 6009 1 12 . 1 1 2 2 DG H1 H 1 12.29 0.004 . 1 . . . . . . . . 6009 1 13 . 1 1 2 2 DG H21 H 1 10.16 0.004 . 1 . . . . . . . . 6009 1 14 . 1 1 2 2 DG H22 H 1 7.07 0.004 . 1 . . . . . . . . 6009 1 15 . 1 1 2 2 DG H8 H 1 8.44 0.004 . 1 . . . . . . . . 6009 1 16 . 1 1 2 2 DG H1' H 1 6.03 0.004 . 1 . . . . . . . . 6009 1 17 . 1 1 2 2 DG H2' H 1 3.07 0.004 . 1 . . . . . . . . 6009 1 18 . 1 1 2 2 DG H2'' H 1 2.47 0.004 . 1 . . . . . . . . 6009 1 19 . 1 1 2 2 DG H3' H 1 5.16 0.004 . 1 . . . . . . . . 6009 1 20 . 1 1 2 2 DG H4' H 1 4.44 0.004 . 1 . . . . . . . . 6009 1 21 . 1 1 2 2 DG H5' H 1 4.28 0.004 . 2 . . . . . . . . 6009 1 22 . 1 1 2 2 DG H5'' H 1 4.30 0.004 . 2 . . . . . . . . 6009 1 23 . 1 1 2 2 DG P P 31 -2.59 0.004 . 1 . . . . . . . . 6009 1 24 . 1 1 3 3 DT H6 H 1 7.88 0.004 . 1 . . . . . . . . 6009 1 25 . 1 1 3 3 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 26 . 1 1 3 3 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 27 . 1 1 3 3 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 28 . 1 1 3 3 DT H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 29 . 1 1 3 3 DT H2' H 1 2.15 0.004 . 1 . . . . . . . . 6009 1 30 . 1 1 3 3 DT H2'' H 1 2.55 0.004 . 1 . . . . . . . . 6009 1 31 . 1 1 3 3 DT H3' H 1 4.84 0.004 . 1 . . . . . . . . 6009 1 32 . 1 1 3 3 DT H4' H 1 4.22 0.004 . 1 . . . . . . . . 6009 1 33 . 1 1 3 3 DT H5' H 1 3.99 0.004 . 2 . . . . . . . . 6009 1 34 . 1 1 3 3 DT H5'' H 1 4.18 0.004 . 2 . . . . . . . . 6009 1 35 . 1 1 3 3 DT P P 31 -0.81 0.004 . 1 . . . . . . . . 6009 1 36 . 1 1 4 4 DT H6 H 1 7.09 0.004 . 1 . . . . . . . . 6009 1 37 . 1 1 4 4 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 38 . 1 1 4 4 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 39 . 1 1 4 4 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 40 . 1 1 4 4 DT H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 41 . 1 1 4 4 DT H2' H 1 2.15 0.004 . 1 . . . . . . . . 6009 1 42 . 1 1 4 4 DT H2'' H 1 2.55 0.004 . 1 . . . . . . . . 6009 1 43 . 1 1 4 4 DT H3' H 1 4.87 0.004 . 1 . . . . . . . . 6009 1 44 . 1 1 4 4 DT H4' H 1 4.24 0.004 . 1 . . . . . . . . 6009 1 45 . 1 1 4 4 DT H5' H 1 3.87 0.004 . 2 . . . . . . . . 6009 1 46 . 1 1 4 4 DT H5'' H 1 4.15 0.004 . 2 . . . . . . . . 6009 1 47 . 1 1 4 4 DT P P 31 -1.44 0.004 . 1 . . . . . . . . 6009 1 48 . 1 1 5 5 DG H1 H 1 11.65 0.004 . 1 . . . . . . . . 6009 1 49 . 1 1 5 5 DG H21 H 1 9.87 0.004 . 1 . . . . . . . . 6009 1 50 . 1 1 5 5 DG H22 H 1 7.21 0.004 . 1 . . . . . . . . 6009 1 51 . 1 1 5 5 DG H8 H 1 7.55 0.004 . 1 . . . . . . . . 6009 1 52 . 1 1 5 5 DG H1' H 1 6.07 0.004 . 1 . . . . . . . . 6009 1 53 . 1 1 5 5 DG H2' H 1 3.27 0.004 . 1 . . . . . . . . 6009 1 54 . 1 1 5 5 DG H2'' H 1 2.89 0.004 . 1 . . . . . . . . 6009 1 55 . 1 1 5 5 DG H3' H 1 4.84 0.004 . 1 . . . . . . . . 6009 1 56 . 1 1 5 5 DG H4' H 1 4.44 0.004 . 1 . . . . . . . . 6009 1 57 . 1 1 5 5 DG H5' H 1 4.26 0.004 . 2 . . . . . . . . 6009 1 58 . 1 1 5 5 DG H5'' H 1 4.35 0.004 . 2 . . . . . . . . 6009 1 59 . 1 1 5 5 DG P P 31 -1.61 0.004 . 1 . . . . . . . . 6009 1 60 . 1 1 6 6 DG H1 H 1 12.01 0.004 . 1 . . . . . . . . 6009 1 61 . 1 1 6 6 DG H21 H 1 10.48 0.004 . 1 . . . . . . . . 6009 1 62 . 1 1 6 6 DG H22 H 1 7.05 0.004 . 1 . . . . . . . . 6009 1 63 . 1 1 6 6 DG H8 H 1 7.72 0.004 . 1 . . . . . . . . 6009 1 64 . 1 1 6 6 DG H1' H 1 5.98 0.004 . 1 . . . . . . . . 6009 1 65 . 1 1 6 6 DG H2' H 1 2.81 0.004 . 1 . . . . . . . . 6009 1 66 . 1 1 6 6 DG H2'' H 1 2.61 0.004 . 1 . . . . . . . . 6009 1 67 . 1 1 6 6 DG H3' H 1 5.13 0.004 . 1 . . . . . . . . 6009 1 68 . 1 1 6 6 DG H4' H 1 4.48 0.004 . 1 . . . . . . . . 6009 1 69 . 1 1 6 6 DG H5' H 1 4.26 0.004 . 2 . . . . . . . . 6009 1 70 . 1 1 6 6 DG H5'' H 1 4.34 0.004 . 2 . . . . . . . . 6009 1 71 . 1 1 6 6 DG P P 31 -2.64 0.004 . 1 . . . . . . . . 6009 1 72 . 1 1 7 7 DT H6 H 1 7.95 0.004 . 1 . . . . . . . . 6009 1 73 . 1 1 7 7 DT H71 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 74 . 1 1 7 7 DT H72 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 75 . 1 1 7 7 DT H73 H 1 1.97 0.004 . 1 . . . . . . . . 6009 1 76 . 1 1 7 7 DT H1' H 1 6.49 0.004 . 1 . . . . . . . . 6009 1 77 . 1 1 7 7 DT H2' H 1 2.53 0.004 . 1 . . . . . . . . 6009 1 78 . 1 1 7 7 DT H2'' H 1 2.61 0.004 . 1 . . . . . . . . 6009 1 79 . 1 1 7 7 DT H3' H 1 4.88 0.004 . 1 . . . . . . . . 6009 1 80 . 1 1 7 7 DT H4' H 1 4.43 0.004 . 1 . . . . . . . . 6009 1 81 . 1 1 7 7 DT H5' H 1 4.20 0.004 . 2 . . . . . . . . 6009 1 82 . 1 1 7 7 DT H5'' H 1 4.31 0.004 . 2 . . . . . . . . 6009 1 83 . 1 1 7 7 DT P P 31 -1.44 0.004 . 1 . . . . . . . . 6009 1 84 . 1 1 8 8 DG H8 H 1 7.54 0.004 . 1 . . . . . . . . 6009 1 85 . 1 1 8 8 DG H1' H 1 5.73 0.004 . 1 . . . . . . . . 6009 1 86 . 1 1 8 8 DG H2' H 1 1.96 0.004 . 1 . . . . . . . . 6009 1 87 . 1 1 8 8 DG H2'' H 1 2.28 0.004 . 1 . . . . . . . . 6009 1 88 . 1 1 8 8 DG H3' H 1 4.83 0.004 . 1 . . . . . . . . 6009 1 89 . 1 1 8 8 DG H4' H 1 3.83 0.004 . 1 . . . . . . . . 6009 1 90 . 1 1 8 8 DG H5' H 1 3.96 0.004 . 2 . . . . . . . . 6009 1 91 . 1 1 8 8 DG H5'' H 1 4.13 0.004 . 2 . . . . . . . . 6009 1 92 . 1 1 8 8 DG P P 31 -2.08 0.004 . 1 . . . . . . . . 6009 1 93 . 1 1 9 9 DT H6 H 1 7.22 0.004 . 1 . . . . . . . . 6009 1 94 . 1 1 9 9 DT H71 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 95 . 1 1 9 9 DT H72 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 96 . 1 1 9 9 DT H73 H 1 1.90 0.004 . 1 . . . . . . . . 6009 1 97 . 1 1 9 9 DT H1' H 1 5.72 0.004 . 1 . . . . . . . . 6009 1 98 . 1 1 9 9 DT H2' H 1 2.03 0.004 . 1 . . . . . . . . 6009 1 99 . 1 1 9 9 DT H2'' H 1 2.49 0.004 . 1 . . . . . . . . 6009 1 100 . 1 1 9 9 DT H3' H 1 4.65 0.004 . 1 . . . . . . . . 6009 1 101 . 1 1 9 9 DT H4' H 1 3.87 0.004 . 1 . . . . . . . . 6009 1 102 . 1 1 9 9 DT H5' H 1 2.97 0.004 . 2 . . . . . . . . 6009 1 103 . 1 1 9 9 DT H5'' H 1 3.61 0.004 . 2 . . . . . . . . 6009 1 104 . 1 1 9 9 DT P P 31 -2.19 0.004 . 1 . . . . . . . . 6009 1 105 . 1 1 10 10 DG H1 H 1 11.68 0.004 . 1 . . . . . . . . 6009 1 106 . 1 1 10 10 DG H21 H 1 9.78 0.004 . 1 . . . . . . . . 6009 1 107 . 1 1 10 10 DG H22 H 1 7.15 0.004 . 1 . . . . . . . . 6009 1 108 . 1 1 10 10 DG H8 H 1 7.65 0.004 . 1 . . . . . . . . 6009 1 109 . 1 1 10 10 DG H1' H 1 6.12 0.004 . 1 . . . . . . . . 6009 1 110 . 1 1 10 10 DG H2' H 1 3.71 0.004 . 1 . . . . . . . . 6009 1 111 . 1 1 10 10 DG H2'' H 1 2.94 0.004 . 1 . . . . . . . . 6009 1 112 . 1 1 10 10 DG H3' H 1 4.91 0.004 . 1 . . . . . . . . 6009 1 113 . 1 1 10 10 DG H4' H 1 4.46 0.004 . 1 . . . . . . . . 6009 1 114 . 1 1 10 10 DG H5' H 1 4.16 0.004 . 2 . . . . . . . . 6009 1 115 . 1 1 10 10 DG H5'' H 1 4.30 0.004 . 2 . . . . . . . . 6009 1 116 . 1 1 10 10 DG P P 31 -3.14 0.004 . 1 . . . . . . . . 6009 1 117 . 1 1 11 11 DG H1 H 1 12.22 0.004 . 1 . . . . . . . . 6009 1 118 . 1 1 11 11 DG H21 H 1 10.19 0.004 . 1 . . . . . . . . 6009 1 119 . 1 1 11 11 DG H22 H 1 7.08 0.004 . 1 . . . . . . . . 6009 1 120 . 1 1 11 11 DG H8 H 1 8.44 0.004 . 1 . . . . . . . . 6009 1 121 . 1 1 11 11 DG H1' H 1 6.02 0.004 . 1 . . . . . . . . 6009 1 122 . 1 1 11 11 DG H2' H 1 3.03 0.004 . 1 . . . . . . . . 6009 1 123 . 1 1 11 11 DG H2'' H 1 2.40 0.004 . 1 . . . . . . . . 6009 1 124 . 1 1 11 11 DG H3' H 1 5.16 0.004 . 1 . . . . . . . . 6009 1 125 . 1 1 11 11 DG H4' H 1 4.42 0.004 . 1 . . . . . . . . 6009 1 126 . 1 1 11 11 DG H5' H 1 4.31 0.004 . 2 . . . . . . . . 6009 1 127 . 1 1 11 11 DG H5'' H 1 4.33 0.004 . 2 . . . . . . . . 6009 1 128 . 1 1 11 11 DG P P 31 -2.78 0.004 . 1 . . . . . . . . 6009 1 129 . 1 1 12 12 DT H6 H 1 7.88 0.004 . 1 . . . . . . . . 6009 1 130 . 1 1 12 12 DT H71 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 131 . 1 1 12 12 DT H72 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 132 . 1 1 12 12 DT H73 H 1 1.99 0.004 . 1 . . . . . . . . 6009 1 133 . 1 1 12 12 DT H1' H 1 6.11 0.004 . 1 . . . . . . . . 6009 1 134 . 1 1 12 12 DT H2' H 1 2.14 0.004 . 1 . . . . . . . . 6009 1 135 . 1 1 12 12 DT H2'' H 1 2.54 0.004 . 1 . . . . . . . . 6009 1 136 . 1 1 12 12 DT H3' H 1 4.85 0.004 . 1 . . . . . . . . 6009 1 137 . 1 1 12 12 DT H4' H 1 4.23 0.004 . 1 . . . . . . . . 6009 1 138 . 1 1 12 12 DT H5' H 1 4.20 0.004 . 2 . . . . . . . . 6009 1 139 . 1 1 12 12 DT H5'' H 1 4.32 0.004 . 2 . . . . . . . . 6009 1 140 . 1 1 12 12 DT P P 31 -0.74 0.004 . 1 . . . . . . . . 6009 1 141 . 1 1 13 13 DT H6 H 1 7.19 0.004 . 1 . . . . . . . . 6009 1 142 . 1 1 13 13 DT H71 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 143 . 1 1 13 13 DT H72 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 144 . 1 1 13 13 DT H73 H 1 0.65 0.004 . 1 . . . . . . . . 6009 1 145 . 1 1 13 13 DT H1' H 1 6.03 0.004 . 1 . . . . . . . . 6009 1 146 . 1 1 13 13 DT H2' H 1 2.10 0.004 . 1 . . . . . . . . 6009 1 147 . 1 1 13 13 DT H2'' H 1 2.66 0.004 . 1 . . . . . . . . 6009 1 148 . 1 1 13 13 DT H3' H 1 4.89 0.004 . 1 . . . . . . . . 6009 1 149 . 1 1 13 13 DT H4' H 1 4.19 0.004 . 1 . . . . . . . . 6009 1 150 . 1 1 13 13 DT H5' H 1 3.88 0.004 . 2 . . . . . . . . 6009 1 151 . 1 1 13 13 DT H5'' H 1 4.21 0.004 . 2 . . . . . . . . 6009 1 152 . 1 1 13 13 DT P P 31 -1.42 0.004 . 1 . . . . . . . . 6009 1 153 . 1 1 14 14 DG H1 H 1 11.52 0.004 . 1 . . . . . . . . 6009 1 154 . 1 1 14 14 DG H21 H 1 10.13 0.004 . 1 . . . . . . . . 6009 1 155 . 1 1 14 14 DG H22 H 1 7.33 0.004 . 1 . . . . . . . . 6009 1 156 . 1 1 14 14 DG H8 H 1 7.56 0.004 . 1 . . . . . . . . 6009 1 157 . 1 1 14 14 DG H1' H 1 6.09 0.004 . 1 . . . . . . . . 6009 1 158 . 1 1 14 14 DG H2' H 1 3.37 0.004 . 1 . . . . . . . . 6009 1 159 . 1 1 14 14 DG H2'' H 1 2.95 0.004 . 1 . . . . . . . . 6009 1 160 . 1 1 14 14 DG H3' H 1 4.90 0.004 . 1 . . . . . . . . 6009 1 161 . 1 1 14 14 DG H4' H 1 4.34 0.004 . 1 . . . . . . . . 6009 1 162 . 1 1 14 14 DG H5' H 1 3.88 0.004 . 2 . . . . . . . . 6009 1 163 . 1 1 14 14 DG H5'' H 1 4.47 0.004 . 2 . . . . . . . . 6009 1 164 . 1 1 14 14 DG P P 31 -1.66 0.004 . 1 . . . . . . . . 6009 1 165 . 1 1 15 15 DG H1 H 1 12.23 0.004 . 1 . . . . . . . . 6009 1 166 . 1 1 15 15 DG H21 H 1 9.89 0.004 . 1 . . . . . . . . 6009 1 167 . 1 1 15 15 DG H22 H 1 7.10 0.004 . 1 . . . . . . . . 6009 1 168 . 1 1 15 15 DG H8 H 1 8.22 0.004 . 1 . . . . . . . . 6009 1 169 . 1 1 15 15 DG H1' H 1 6.20 0.004 . 1 . . . . . . . . 6009 1 170 . 1 1 15 15 DG H2' H 1 2.67 0.004 . 1 . . . . . . . . 6009 1 171 . 1 1 15 15 DG H2'' H 1 2.47 0.004 . 1 . . . . . . . . 6009 1 172 . 1 1 15 15 DG H3' H 1 4.80 0.004 . 1 . . . . . . . . 6009 1 173 . 1 1 15 15 DG H4' H 1 4.25 0.004 . 1 . . . . . . . . 6009 1 174 . 1 1 15 15 DG H5' H 1 4.19 0.004 . 2 . . . . . . . . 6009 1 175 . 1 1 15 15 DG H5'' H 1 4.34 0.004 . 2 . . . . . . . . 6009 1 176 . 1 1 15 15 DG P P 31 -2.37 0.004 . 1 . . . . . . . . 6009 1 stop_ save_