################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30203 _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 $chem_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 NOESY' . . . 30203 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 ALA H H 1 8.730 0.013 1 1 . . . A 1 ALA H . 30203 1 2 . 1 1 1 1 ALA HA H 1 3.890 0.013 1 1 . . . A 1 ALA HA . 30203 1 3 . 1 1 2 2 ALA H H 1 7.810 0.013 1 1 . . . A 2 ALA H . 30203 1 4 . 1 1 2 2 ALA HA H 1 4.010 0.013 1 1 . . . A 2 ALA HA . 30203 1 5 . 1 1 3 3 ALA H H 1 8.470 0.013 1 1 . . . A 3 ALA H . 30203 1 6 . 1 1 3 3 ALA HA H 1 4.011 0.013 1 1 . . . A 3 ALA HA . 30203 1 7 . 1 1 4 4 UN1 H4 H 1 3.870 0.013 1 1 . . . A 4 UN1 H4 . 30203 1 8 . 1 1 4 4 UN1 H4N1 H 1 7.612 0.013 1 1 . . . A 4 UN1 H4N1 . 30203 1 9 . 1 1 5 5 ALA H H 1 7.680 0.013 1 1 . . . A 5 ALA H . 30203 1 10 . 1 1 5 5 ALA HA H 1 4.080 0.013 1 1 . . . A 5 ALA HA . 30203 1 11 . 1 1 6 6 ARG H H 1 7.900 0.013 1 1 . . . A 6 ARG H . 30203 1 12 . 1 1 6 6 ARG HA H 1 4.010 0.013 1 1 . . . A 6 ARG HA . 30203 1 13 . 1 1 7 7 ALA H H 1 7.899 0.013 1 1 . . . A 7 ALA H . 30203 1 14 . 1 1 7 7 ALA HA H 1 4.130 0.013 1 1 . . . A 7 ALA HA . 30203 1 15 . 1 1 8 8 ALA H H 1 7.990 0.013 1 1 . . . A 8 ALA H . 30203 1 16 . 1 1 8 8 ALA HA H 1 4.170 0.013 1 1 . . . A 8 ALA HA . 30203 1 17 . 1 1 9 9 ARG H H 1 7.890 0.013 1 1 . . . A 9 ARG H . 30203 1 18 . 1 1 9 9 ARG HA H 1 4.080 0.013 1 1 . . . A 9 ARG HA . 30203 1 19 . 1 1 10 10 ALA H H 1 7.970 0.013 1 1 . . . A 10 ALA H . 30203 1 20 . 1 1 10 10 ALA HA H 1 4.150 0.013 1 1 . . . A 10 ALA HA . 30203 1 21 . 1 1 11 11 ALA H H 1 7.910 0.013 1 1 . . . A 11 ALA H . 30203 1 22 . 1 1 11 11 ALA HA H 1 4.130 0.013 1 1 . . . A 11 ALA HA . 30203 1 23 . 1 1 12 12 ARG H H 1 7.990 0.013 1 1 . . . A 12 ARG H . 30203 1 24 . 1 1 12 12 ARG HA H 1 4.170 0.013 1 1 . . . A 12 ARG HA . 30203 1 25 . 1 1 13 13 ALA HA H 1 4.150 0.013 1 1 . . . A 13 ALA HA . 30203 1 26 . 1 1 14 14 NH2 HN1 H 1 8.090 0.013 1 1 . . . A 14 NH2 HN1 . 30203 1 stop_ save_