################################### # 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 19132 _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 TOCSY' . . . 19132 1 2 '2D 1H-13C HSQC aliphatic' . . . 19132 1 3 '2D 1H-13C HSQC aromatic' . . . 19132 1 4 '2D 1H-1H NOESY' . . . 19132 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 GLY HA3 H 1 3.825 0.000 . 1 . . . A 1 GLY HA3 . 19132 1 2 . 1 1 2 2 CYS H H 1 8.353 0.003 . 1 . . . A 2 CYS H . 19132 1 3 . 1 1 2 2 CYS HA H 1 4.932 0.005 . 1 . . . A 2 CYS HA . 19132 1 4 . 1 1 2 2 CYS HB2 H 1 3.025 0.005 . 2 . . . A 2 CYS HB2 . 19132 1 5 . 1 1 2 2 CYS HB3 H 1 2.578 0.001 . 2 . . . A 2 CYS HB3 . 19132 1 6 . 1 1 3 3 PRO HA H 1 4.269 0.001 . 1 . . . A 3 PRO HA . 19132 1 7 . 1 1 3 3 PRO HB2 H 1 1.976 0.002 . 2 . . . A 3 PRO HB2 . 19132 1 8 . 1 1 3 3 PRO HB3 H 1 1.117 0.001 . 2 . . . A 3 PRO HB3 . 19132 1 9 . 1 1 3 3 PRO HG2 H 1 1.555 0.000 . 2 . . . A 3 PRO HG2 . 19132 1 10 . 1 1 3 3 PRO HG3 H 1 0.889 0.000 . 2 . . . A 3 PRO HG3 . 19132 1 11 . 1 1 3 3 PRO HD2 H 1 3.302 0.002 . 2 . . . A 3 PRO HD2 . 19132 1 12 . 1 1 3 3 PRO HD3 H 1 3.177 0.000 . 2 . . . A 3 PRO HD3 . 19132 1 13 . 1 1 4 4 TRP H H 1 8.570 0.004 . 1 . . . A 4 TRP H . 19132 1 14 . 1 1 4 4 TRP HA H 1 5.056 0.003 . 1 . . . A 4 TRP HA . 19132 1 15 . 1 1 4 4 TRP HB2 H 1 3.377 0.004 . 2 . . . A 4 TRP HB2 . 19132 1 16 . 1 1 4 4 TRP HB3 H 1 2.978 0.005 . 2 . . . A 4 TRP HB3 . 19132 1 17 . 1 1 4 4 TRP HD1 H 1 7.158 0.004 . 1 . . . A 4 TRP HD1 . 19132 1 18 . 1 1 4 4 TRP HE3 H 1 7.585 0.009 . 1 . . . A 4 TRP HE3 . 19132 1 19 . 1 1 4 4 TRP HZ2 H 1 7.440 0.004 . 1 . . . A 4 TRP HZ2 . 19132 1 20 . 1 1 5 5 ASP H H 1 7.565 0.002 . 1 . . . A 5 ASP H . 19132 1 21 . 1 1 5 5 ASP HA H 1 4.784 0.001 . 1 . . . A 5 ASP HA . 19132 1 22 . 1 1 5 5 ASP HB2 H 1 1.966 0.000 . 2 . . . A 5 ASP HB2 . 19132 1 23 . 1 1 5 5 ASP HB3 H 1 1.038 0.000 . 2 . . . A 5 ASP HB3 . 19132 1 24 . 1 1 6 6 PRO HA H 1 4.260 0.003 . 1 . . . A 6 PRO HA . 19132 1 25 . 1 1 6 6 PRO HB2 H 1 1.970 0.003 . 2 . . . A 6 PRO HB2 . 19132 1 26 . 1 1 6 6 PRO HB3 H 1 2.350 0.000 . 2 . . . A 6 PRO HB3 . 19132 1 27 . 1 1 6 6 PRO HG3 H 1 2.091 0.003 . 1 . . . A 6 PRO HG3 . 19132 1 28 . 1 1 6 6 PRO HD2 H 1 3.699 0.002 . 2 . . . A 6 PRO HD2 . 19132 1 29 . 1 1 6 6 PRO HD3 H 1 3.161 0.003 . 2 . . . A 6 PRO HD3 . 19132 1 30 . 1 1 7 7 TRP H H 1 6.519 0.003 . 1 . . . A 7 TRP H . 19132 1 31 . 1 1 7 7 TRP HA H 1 4.789 0.004 . 1 . . . A 7 TRP HA . 19132 1 32 . 1 1 7 7 TRP HB2 H 1 3.539 0.004 . 2 . . . A 7 TRP HB2 . 19132 1 33 . 1 1 7 7 TRP HB3 H 1 3.313 0.004 . 2 . . . A 7 TRP HB3 . 19132 1 34 . 1 1 7 7 TRP HD1 H 1 7.164 0.001 . 1 . . . A 7 TRP HD1 . 19132 1 35 . 1 1 7 7 TRP HE3 H 1 7.659 0.002 . 1 . . . A 7 TRP HE3 . 19132 1 36 . 1 1 7 7 TRP HZ2 H 1 7.474 0.002 . 1 . . . A 7 TRP HZ2 . 19132 1 37 . 1 1 7 7 TRP HZ3 H 1 7.241 0.001 . 1 . . . A 7 TRP HZ3 . 19132 1 38 . 1 1 8 8 CYS H H 1 7.162 0.005 . 1 . . . A 8 CYS H . 19132 1 39 . 1 1 8 8 CYS HA H 1 4.260 0.003 . 1 . . . A 8 CYS HA . 19132 1 40 . 1 1 8 8 CYS HB3 H 1 3.031 0.001 . 1 . . . A 8 CYS HB3 . 19132 1 stop_ save_