################################### # 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 27328 _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 $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-15N TROSY' . . . 27328 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 14 14 GLY H H 1 8.05 0.02 . . . . . . . 5 GLY H . 27328 1 2 . 1 . 1 14 14 GLY N N 15 108.91 0.1 . . . . . . . 5 GLY N . 27328 1 3 . 1 . 1 38 38 TRP HE1 H 1 10.16 0.02 . . . . . . . 29 TRP HE1 . 27328 1 4 . 1 . 1 38 38 TRP NE1 N 15 127.57 0.1 . . . . . . . 29 TRP NE1 . 27328 1 5 . 1 . 1 41 41 TRP HE1 H 1 9.96 0.02 . . . . . . . 32 TRP HE1 . 27328 1 6 . 1 . 1 41 41 TRP NE1 N 15 129.41 0.1 . . . . . . . 32 TRP NE1 . 27328 1 7 . 1 . 1 78 78 GLY H H 1 7.79 0.02 . . . . . . . 69 GLY H . 27328 1 8 . 1 . 1 78 78 GLY N N 15 110.81 0.1 . . . . . . . 69 GLY N . 27328 1 9 . 1 . 1 123 123 GLY H H 1 7.68 0.02 . . . . . . . 114 GLY H . 27328 1 10 . 1 . 1 123 123 GLY N N 15 105.32 0.1 . . . . . . . 114 GLY N . 27328 1 11 . 1 . 1 127 127 GLY H H 1 9.03 0.02 . . . . . . . 118 GLY H . 27328 1 12 . 1 . 1 127 127 GLY N N 15 110.45 0.1 . . . . . . . 118 GLY N . 27328 1 13 . 1 . 1 138 138 TRP HE1 H 1 9.79 0.02 . . . . . . . 129 TRP HE1 . 27328 1 14 . 1 . 1 138 138 TRP NE1 N 15 128.70 0.1 . . . . . . . 129 TRP NE1 . 27328 1 15 . 1 . 1 151 151 GLY H H 1 6.74 0.02 . . . . . . . 142 GLY H . 27328 1 16 . 1 . 1 151 151 GLY N N 15 101.00 0.1 . . . . . . . 142 GLY N . 27328 1 17 . 1 . 1 152 152 TRP HE1 H 1 9.95 0.02 . . . . . . . 143 TRP HE1 . 27328 1 18 . 1 . 1 152 152 TRP NE1 N 15 127.49 0.1 . . . . . . . 143 TRP NE1 . 27328 1 19 . 1 . 1 167 167 GLY H H 1 8.23 0.02 . . . . . . . 158 GLY H . 27328 1 20 . 1 . 1 167 167 GLY N N 15 109.29 0.1 . . . . . . . 158 GLY N . 27328 1 21 . 1 . 1 169 169 GLY H H 1 8.16 0.02 . . . . . . . 160 GLY H . 27328 1 22 . 1 . 1 169 169 GLY N N 15 108.90 0.1 . . . . . . . 160 GLY N . 27328 1 23 . 1 . 1 227 227 GLY H H 1 8.29 0.02 . . . . . . . 218 GLY H . 27328 1 24 . 1 . 1 227 227 GLY N N 15 109.83 0.1 . . . . . . . 218 GLY N . 27328 1 25 . 1 . 1 255 255 TRP HE1 H 1 8.42 0.02 . . . . . . . 246 TRP HE1 . 27328 1 26 . 1 . 1 255 255 TRP NE1 N 15 124.70 0.1 . . . . . . . 246 TRP NE1 . 27328 1 27 . 1 . 1 277 277 TRP HE1 H 1 10.42 0.02 . . . . . . . 268 TRP HE1 . 27328 1 28 . 1 . 1 277 277 TRP NE1 N 15 131.20 0.1 . . . . . . . 268 TRP NE1 . 27328 1 stop_ save_