################################### # 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 34222 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '1D 1H' . . . 34222 1 2 '2D 1H-1H TOCSY' . . . 34222 1 3 '2D 1H-1H NOESY' . . . 34222 1 4 '2D DQF-COSY' . . . 34222 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.Ambiguity_set_ID _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 AC5 H1 H 1 8.463 0.000 . . . . . . A 5 AC5 H1 . 34222 1 2 . 1 1 1 1 AC5 HB11 H 1 1.707 0.000 . . . . . . A 5 AC5 HB11 . 34222 1 3 . 1 1 1 1 AC5 HB21 H 1 2.127 0.000 . . . . . . A 5 AC5 HB21 . 34222 1 4 . 1 1 1 1 AC5 HB22 H 1 1.827 0.000 . . . . . . A 5 AC5 HB22 . 34222 1 5 . 1 1 1 1 AC5 HG21 H 1 1.647 0.000 . . . . . . A 5 AC5 HG21 . 34222 1 6 . 1 1 1 1 AC5 HG22 H 1 1.532 0.000 . . . . . . A 5 AC5 HG22 . 34222 1 7 . 1 1 2 2 HIS H H 1 8.000 0.000 . . . . . . A 6 HIS H . 34222 1 8 . 1 1 2 2 HIS HA H 1 4.988 0.000 . . . . . . A 6 HIS HA . 34222 1 9 . 1 1 2 2 HIS HB2 H 1 3.096 0.000 . . . . . . A 6 HIS HB2 . 34222 1 10 . 1 1 2 2 HIS HB3 H 1 3.167 0.000 . . . . . . A 6 HIS HB3 . 34222 1 11 . 1 1 2 2 HIS HD2 H 1 7.268 0.000 . . . . . . A 6 HIS HD2 . 34222 1 12 . 1 1 2 2 HIS HE1 H 1 8.663 0.000 . . . . . . A 6 HIS HE1 . 34222 1 13 . 1 1 3 3 DPN H H 1 9.190 0.000 . . . . . . A 7 DPN H . 34222 1 14 . 1 1 3 3 DPN HA H 1 4.120 0.000 . . . . . . A 7 DPN HA . 34222 1 15 . 1 1 3 3 DPN HB2 H 1 3.062 0.000 . . . . . . A 7 DPN HB2 . 34222 1 16 . 1 1 3 3 DPN HB3 H 1 2.960 0.000 . . . . . . A 7 DPN HB3 . 34222 1 17 . 1 1 3 3 DPN HD1 H 1 7.197 0.002 . . . . . . A 7 DPN HD1 . 34222 1 18 . 1 1 3 3 DPN HD2 H 1 7.197 0.002 . . . . . . A 7 DPN HD2 . 34222 1 19 . 1 1 3 3 DPN HE1 H 1 7.291 0.000 . . . . . . A 7 DPN HE1 . 34222 1 20 . 1 1 3 3 DPN HE2 H 1 7.291 0.000 . . . . . . A 7 DPN HE2 . 34222 1 21 . 1 1 4 4 ARG H H 1 6.760 0.000 . . . . . . A 8 ARG H . 34222 1 22 . 1 1 4 4 ARG HA H 1 4.108 0.000 . . . . . . A 8 ARG HA . 34222 1 23 . 1 1 4 4 ARG HB2 H 1 0.770 0.001 . . . . . . A 8 ARG HB2 . 34222 1 24 . 1 1 4 4 ARG HB3 H 1 1.270 0.000 . . . . . . A 8 ARG HB3 . 34222 1 25 . 1 1 4 4 ARG HG2 H 1 0.466 0.000 . . . . . . A 8 ARG HG2 . 34222 1 26 . 1 1 4 4 ARG HG3 H 1 0.487 0.000 . . . . . . A 8 ARG HG3 . 34222 1 27 . 1 1 4 4 ARG HD2 H 1 2.760 0.000 . . . . . . A 8 ARG HD2 . 34222 1 28 . 1 1 4 4 ARG HD3 H 1 2.760 0.000 . . . . . . A 8 ARG HD3 . 34222 1 29 . 1 1 4 4 ARG HE H 1 7.297 0.001 . . . . . . A 8 ARG HE . 34222 1 30 . 1 1 5 5 TRP H H 1 8.005 0.000 . . . . . . A 9 TRP H . 34222 1 31 . 1 1 5 5 TRP HA H 1 4.707 0.000 . . . . . . A 9 TRP HA . 34222 1 32 . 1 1 5 5 TRP HB2 H 1 3.236 0.000 . . . . . . A 9 TRP HB2 . 34222 1 33 . 1 1 5 5 TRP HB3 H 1 3.416 0.000 . . . . . . A 9 TRP HB3 . 34222 1 34 . 1 1 5 5 TRP HD1 H 1 7.282 0.000 . . . . . . A 9 TRP HD1 . 34222 1 35 . 1 1 5 5 TRP HE1 H 1 10.704 0.000 . . . . . . A 9 TRP HE1 . 34222 1 36 . 1 1 5 5 TRP HE3 H 1 7.643 0.000 . . . . . . A 9 TRP HE3 . 34222 1 37 . 1 1 5 5 TRP HZ2 H 1 7.437 0.000 . . . . . . A 9 TRP HZ2 . 34222 1 38 . 1 1 5 5 TRP HZ3 H 1 7.014 0.001 . . . . . . A 9 TRP HZ3 . 34222 1 39 . 1 1 5 5 TRP HH2 H 1 7.075 0.000 . . . . . . A 9 TRP HH2 . 34222 1 40 . 1 1 6 6 ASP H H 1 7.965 0.000 . . . . . . A 10 ASP H . 34222 1 41 . 1 1 6 6 ASP HA H 1 4.716 0.000 . . . . . . A 10 ASP HA . 34222 1 42 . 1 1 6 6 ASP HB2 H 1 2.783 0.000 . . . . . . A 10 ASP HB2 . 34222 1 43 . 1 1 6 6 ASP HB3 H 1 2.783 0.000 . . . . . . A 10 ASP HB3 . 34222 1 44 . 1 1 7 7 NH2 HN1 H 1 7.538 0.000 . . . . . . A 11 NH2 HN1 . 34222 1 45 . 1 1 7 7 NH2 HN2 H 1 7.214 0.002 . . . . . . A 11 NH2 HN2 . 34222 1 stop_ save_