################################### # 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 26939 _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' . . . 26939 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 H1 H 1 12.234 0.009 . 1 . . . . 1774 G H1 . 26939 1 2 . 1 1 3 3 U H3 H 1 13.018 0.018 . 1 . . . . 1776 U H3 . 26939 1 3 . 1 1 8 8 G H1 H 1 10.140 0.007 . 1 . . . . 1781 G H1 . 26939 3 4 . 1 1 13 13 G H1 H 1 11.768 0.003 . 1 . . . . 1786 G H1 . 26939 3 5 . 1 1 18 18 G H1 H 1 10.963 0.010 . 1 . . . . 1791 G H1 . 26939 3 6 . 1 1 19 19 G H1 H 1 12.036 0.009 . 1 . . . . 1792 G H1 . 26939 3 7 . 1 1 21 21 U H3 H 1 10.955 0.006 . 1 . . . . 1794 U H3 . 26939 3 8 . 1 1 22 22 G H1 H 1 10.588 0.005 . 1 . . . . 1795 G H1 . 26939 3 9 . 1 1 26 26 G H1 H 1 11.181 0.006 . 1 . . . . 1799 G H1 . 26939 3 10 . 1 1 27 27 U H3 H 1 13.991 0.003 . 1 . . . . 1800 U H3 . 26939 3 11 . 1 1 29 29 U H3 H 1 11.186 0.003 . 1 . . . . 1802 U H3 . 26939 3 12 . 1 1 32 32 G H1 H 1 12.540 0.041 . 1 . . . . 1805 G H1 . 26939 3 13 . 1 1 34 34 G H1 H 1 12.488 0.003 . 1 . . . . 1807 G H1 . 26939 2 14 . 1 1 38 38 U H3 H 1 13.093 0.000 . 1 . . . . 1811 U H3 . 26939 2 15 . 1 1 39 39 U H3 H 1 13.960 0.016 . 1 . . . . 1812 U H3 . 26939 2 16 . 1 1 41 41 U H3 H 1 13.792 0.026 . 1 . . . . 1814 U H3 . 26939 2 stop_ save_