################################### # 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 34370 _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 '2D 1H-1H COSY' . . . 34370 1 2 '2D 1H-1H NOESY' . . . 34370 1 3 '2D 1H-13C HSQC' . . . 34370 1 4 '2D 1H-13C HMBC' . . . 34370 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 DBB H H 1 8.253 . . 1 . . . . A 1 DBB H . 34370 1 2 . 1 1 1 1 DBB C C 13 172.182 . . 1 . . . . A 1 DBB C . 34370 1 3 . 1 1 1 1 DBB CA C 13 57.408 . . 1 . . . . A 1 DBB CA . 34370 1 4 . 1 1 1 1 DBB CB C 13 43.798 . . 1 . . . . A 1 DBB CB . 34370 1 5 . 1 1 1 1 DBB HA H 1 3.766 . . 1 . . . . A 1 DBB HA . 34370 1 6 . 1 1 2 2 PRO HA H 1 4.676 . . 1 . . . . A 2 PRO HA . 34370 1 7 . 1 1 2 2 PRO C C 13 175.137 . . 1 . . . . A 2 PRO C . 34370 1 8 . 1 1 2 2 PRO CA C 13 62.868 . . 1 . . . . A 2 PRO CA . 34370 1 9 . 1 1 2 2 PRO CB C 13 34.686 . . 1 . . . . A 2 PRO CB . 34370 1 10 . 1 1 3 3 GLY H H 1 8.642 . . 1 . . . . A 3 GLY H . 34370 1 11 . 1 1 3 3 GLY HA2 H 1 3.599 . . 2 . . . . A 3 GLY HA2 . 34370 1 12 . 1 1 3 3 GLY HA3 H 1 3.830 . . 2 . . . . A 3 GLY HA3 . 34370 1 13 . 1 1 3 3 GLY C C 13 173.340 . . 1 . . . . A 3 GLY C . 34370 1 14 . 1 1 3 3 GLY CA C 13 46.651 . . 1 . . . . A 3 GLY CA . 34370 1 15 . 1 1 4 4 CYS H H 1 7.829 . . 1 . . . . A 4 CYS H . 34370 1 16 . 1 1 4 4 CYS HA H 1 4.447 . . 1 . . . . A 4 CYS HA . 34370 1 17 . 1 1 4 4 CYS C C 13 173.409 . . 1 . . . . A 4 CYS C . 34370 1 18 . 1 1 4 4 CYS CA C 13 56.616 . . 1 . . . . A 4 CYS CA . 34370 1 19 . 1 1 4 4 CYS CB C 13 34.410 . . 1 . . . . A 4 CYS CB . 34370 1 20 . 1 1 5 5 LYS H H 1 8.652 . . 1 . . . . A 5 LYS H . 34370 1 21 . 1 1 5 5 LYS HA H 1 4.223 . . 1 . . . . A 5 LYS HA . 34370 1 22 . 1 1 5 5 LYS C C 13 176.036 . . 1 . . . . A 5 LYS C . 34370 1 23 . 1 1 5 5 LYS CA C 13 54.971 . . 1 . . . . A 5 LYS CA . 34370 1 24 . 1 1 5 5 LYS CB C 13 33.717 . . 1 . . . . A 5 LYS CB . 34370 1 stop_ save_