################################### # 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 26033 _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 $CGG_25C isotropic 26033 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 C H1' H 1 5.612 . . . . . . A 1 C H1' . 26033 1 2 . 1 1 1 1 C H5 H 1 6.074 . . . . . . A 1 C H5 . 26033 1 3 . 1 1 1 1 C H6 H 1 8.204 . . . . . . A 1 C H6 . 26033 1 4 . 1 1 2 2 C H1' H 1 5.643 . . . . . . A 2 C H1' . 26033 1 5 . 1 1 2 2 C H6 H 1 8.014 . . . . . . A 2 C H6 . 26033 1 6 . 1 1 3 3 G H1 H 1 12.741 . . . . . . A 3 G H1 . 26033 1 7 . 1 1 3 3 G H1' H 1 5.698 . . . . . . A 3 G H1' . 26033 1 8 . 1 1 3 3 G H8 H 1 7.626 . . . . . . A 3 G H8 . 26033 1 9 . 1 1 4 4 C H1' H 1 5.519 . . . . . . A 4 C H1' . 26033 1 10 . 1 1 4 4 C H6 H 1 7.592 . . . . . . A 4 C H6 . 26033 1 11 . 1 1 5 5 G H1' H 1 5.886 . . . . . . A 5 G H1' . 26033 1 12 . 1 1 5 5 G H8 H 1 7.506 . . . . . . A 5 G H8 . 26033 1 13 . 1 1 6 6 G H1' H 1 5.811 . . . . . . A 6 G H1' . 26033 1 14 . 1 1 6 6 G H8 H 1 7.311 . . . . . . A 6 G H8 . 26033 1 15 . 1 1 7 7 C H1' H 1 5.542 . . . . . . A 7 C H1' . 26033 1 16 . 1 1 7 7 C H6 H 1 7.731 . . . . . . A 7 C H6 . 26033 1 17 . 1 1 8 8 G H1 H 1 12.680 . . . . . . A 8 G H1 . 26033 1 18 . 1 1 8 8 G H1' H 1 6.479 . . . . . . A 8 G H1' . 26033 1 19 . 1 1 8 8 G H8 H 1 7.441 . . . . . . A 8 G H8 . 26033 1 20 . 1 1 9 9 G H1 H 1 12.871 . . . . . . A 9 G H1 . 26033 1 21 . 1 1 9 9 G H8 H 1 6.826 . . . . . . A 9 G H8 . 26033 1 22 . 2 1 1 1 C H1' H 1 5.612 . . . . . . S 1 C H1' . 26033 1 23 . 2 1 1 1 C H5 H 1 6.074 . . . . . . S 1 C H5 . 26033 1 24 . 2 1 1 1 C H6 H 1 8.204 . . . . . . S 1 C H6 . 26033 1 25 . 2 1 2 2 C H1' H 1 5.643 . . . . . . S 2 C H1' . 26033 1 26 . 2 1 2 2 C H6 H 1 8.014 . . . . . . S 2 C H6 . 26033 1 27 . 2 1 3 3 G H1 H 1 12.741 . . . . . . S 3 G H1 . 26033 1 28 . 2 1 3 3 G H1' H 1 5.698 . . . . . . S 3 G H1' . 26033 1 29 . 2 1 3 3 G H8 H 1 7.626 . . . . . . S 3 G H8 . 26033 1 30 . 2 1 4 4 C H1' H 1 5.519 . . . . . . S 4 C H1' . 26033 1 31 . 2 1 4 4 C H6 H 1 7.592 . . . . . . S 4 C H6 . 26033 1 32 . 2 1 5 5 G H1' H 1 5.886 . . . . . . S 5 G H1' . 26033 1 33 . 2 1 5 5 G H8 H 1 7.506 . . . . . . S 5 G H8 . 26033 1 34 . 2 1 6 6 G H1' H 1 5.811 . . . . . . S 6 G H1' . 26033 1 35 . 2 1 6 6 G H8 H 1 7.311 . . . . . . S 6 G H8 . 26033 1 36 . 2 1 7 7 C H1' H 1 5.526 . . . . . . S 7 C H1' . 26033 1 37 . 2 1 7 7 C H6 H 1 7.731 . . . . . . S 7 C H6 . 26033 1 38 . 2 1 8 8 G H1 H 1 12.680 . . . . . . S 8 G H1 . 26033 1 39 . 2 1 8 8 G H1' H 1 6.479 . . . . . . S 8 G H1' . 26033 1 40 . 2 1 8 8 G H8 H 1 7.441 . . . . . . S 8 G H8 . 26033 1 41 . 2 1 9 9 G H1 H 1 12.871 . . . . . . S 9 G H1 . 26033 1 42 . 2 1 9 9 G H8 H 1 6.826 . . . . . . S 9 G H8 . 26033 1 stop_ save_