################################### # 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 25759 _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' 1 $sample_1 isotropic 25759 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 2 2 DG H8 H 1 8.057 0.005 . . . . . A 2 DG H8 . 25759 1 2 . 1 1 3 3 DA H1' H 1 6.471 0.000 . . . . . A 3 DA H1' . 25759 1 3 . 1 1 3 3 DA H8 H 1 7.684 0.029 . . . . . A 3 DA H8 . 25759 1 4 . 1 1 4 4 DG H1 H 1 11.758 0.003 . . . . . A 4 DG H1 . 25759 1 5 . 1 1 4 4 DG H8 H 1 8.014 0.042 . . . . . A 4 DG H8 . 25759 1 6 . 1 1 5 5 DG H1 H 1 11.206 0.014 . . . . . A 5 DG H1 . 25759 1 7 . 1 1 5 5 DG H1' H 1 5.861 0.000 . . . . . A 5 DG H1' . 25759 1 8 . 1 1 5 5 DG H8 H 1 7.957 0.013 . . . . . A 5 DG H8 . 25759 1 9 . 1 1 6 6 DG H1 H 1 10.920 0.019 . . . . . A 6 DG H1 . 25759 1 10 . 1 1 6 6 DG H1' H 1 5.761 0.378 . . . . . A 6 DG H1' . 25759 1 11 . 1 1 6 6 DG H8 H 1 7.894 0.006 . . . . . A 6 DG H8 . 25759 1 12 . 1 1 7 7 DT H1' H 1 5.508 0.000 . . . . . A 7 DT H1' . 25759 1 13 . 1 1 7 7 DT H6 H 1 7.915 0.005 . . . . . A 7 DT H6 . 25759 1 14 . 1 1 8 8 DG H1 H 1 11.510 0.005 . . . . . A 8 DG H1 . 25759 1 15 . 1 1 8 8 DG H1' H 1 6.328 0.000 . . . . . A 8 DG H1' . 25759 1 16 . 1 1 8 8 DG H8 H 1 7.718 0.029 . . . . . A 8 DG H8 . 25759 1 17 . 1 1 9 9 DG H1 H 1 11.529 0.032 . . . . . A 9 DG H1 . 25759 1 18 . 1 1 9 9 DG H1' H 1 5.891 0.000 . . . . . A 9 DG H1' . 25759 1 19 . 1 1 9 9 DG H8 H 1 7.212 0.015 . . . . . A 9 DG H8 . 25759 1 20 . 1 1 10 10 DT H6 H 1 7.392 0.036 . . . . . A 10 DT H6 . 25759 1 21 . 1 1 10 10 DT H71 H 1 1.837 0.000 . . . . . A 10 DT H71 . 25759 1 22 . 1 1 10 10 DT H72 H 1 1.837 0.000 . . . . . A 10 DT H72 . 25759 1 23 . 1 1 10 10 DT H73 H 1 1.837 0.000 . . . . . A 10 DT H73 . 25759 1 24 . 1 1 11 11 DG H1' H 1 5.463 0.000 . . . . . A 11 DG H1' . 25759 1 25 . 1 1 11 11 DG H8 H 1 7.502 0.006 . . . . . A 11 DG H8 . 25759 1 26 . 1 1 12 12 DA H1' H 1 6.150 0.000 . . . . . A 12 DA H1' . 25759 1 27 . 1 1 12 12 DA H8 H 1 7.555 0.161 . . . . . A 12 DA H8 . 25759 1 28 . 1 1 13 13 DG H1 H 1 11.675 0.032 . . . . . A 13 DG H1 . 25759 1 29 . 1 1 13 13 DG H1' H 1 6.549 0.008 . . . . . A 13 DG H1' . 25759 1 30 . 1 1 13 13 DG H8 H 1 7.930 0.020 . . . . . A 13 DG H8 . 25759 1 31 . 1 1 14 14 DG H1 H 1 11.212 0.013 . . . . . A 14 DG H1 . 25759 1 32 . 1 1 14 14 DG H1' H 1 5.887 0.000 . . . . . A 14 DG H1' . 25759 1 33 . 1 1 14 14 DG H8 H 1 7.760 0.033 . . . . . A 14 DG H8 . 25759 1 34 . 1 1 15 15 DG H1 H 1 11.161 0.019 . . . . . A 15 DG H1 . 25759 1 35 . 1 1 15 15 DG H1' H 1 5.946 0.000 . . . . . A 15 DG H1' . 25759 1 36 . 1 1 15 15 DG H8 H 1 7.232 0.016 . . . . . A 15 DG H8 . 25759 1 37 . 1 1 17 17 DG H1 H 1 11.133 0.009 . . . . . A 17 DG H1 . 25759 1 38 . 1 1 17 17 DG H1' H 1 5.704 0.000 . . . . . A 17 DG H1' . 25759 1 39 . 1 1 17 17 DG H8 H 1 7.861 0.026 . . . . . A 17 DG H8 . 25759 1 40 . 1 1 18 18 DG H1 H 1 11.422 0.020 . . . . . A 18 DG H1 . 25759 1 41 . 1 1 18 18 DG H1' H 1 5.955 0.000 . . . . . A 18 DG H1' . 25759 1 42 . 1 1 18 18 DG H8 H 1 7.646 0.011 . . . . . A 18 DG H8 . 25759 1 43 . 1 1 19 19 DG H1 H 1 10.731 0.018 . . . . . A 19 DG H1 . 25759 1 44 . 1 1 19 19 DG H1' H 1 5.596 0.000 . . . . . A 19 DG H1' . 25759 1 45 . 1 1 19 19 DG H8 H 1 7.464 0.021 . . . . . A 19 DG H8 . 25759 1 46 . 1 1 20 20 DG H1 H 1 10.852 0.033 . . . . . A 20 DG H1 . 25759 1 47 . 1 1 20 20 DG H1' H 1 5.786 0.000 . . . . . A 20 DG H1' . 25759 1 48 . 1 1 20 20 DG H8 H 1 7.182 0.016 . . . . . A 20 DG H8 . 25759 1 49 . 1 1 21 21 DA H1' H 1 6.381 0.000 . . . . . A 21 DA H1' . 25759 1 50 . 1 1 21 21 DA H8 H 1 8.122 0.003 . . . . . A 21 DA H8 . 25759 1 51 . 1 1 22 22 DA H1' H 1 6.205 0.000 . . . . . A 22 DA H1' . 25759 1 52 . 1 1 22 22 DA H8 H 1 8.151 0.013 . . . . . A 22 DA H8 . 25759 1 53 . 1 1 23 23 DG H1' H 1 5.712 0.000 . . . . . A 23 DG H1' . 25759 1 54 . 1 1 23 23 DG H8 H 1 7.539 0.008 . . . . . A 23 DG H8 . 25759 1 55 . 1 1 24 24 DG H1 H 1 11.506 0.022 . . . . . A 24 DG H1 . 25759 1 56 . 1 1 24 24 DG H1' H 1 5.930 0.010 . . . . . A 24 DG H1' . 25759 1 57 . 1 1 24 24 DG H8 H 1 7.561 0.019 . . . . . A 24 DG H8 . 25759 1 stop_ save_