################################### # 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 5877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 PISEMA 1 $sample_1 . 5877 1 2 'Magic Sammy' 1 $sample_1 . 5877 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 2 2 VAL N N 15 164.1 0.5 . . . . . . . . . . 5877 1 2 . 1 1 3 3 ILE N N 15 91.4 0.5 . . . . . . . . . . 5877 1 3 . 1 1 4 4 ASP N N 15 90.3 0.5 . . . . . . . . . . 5877 1 4 . 1 1 5 5 THR N N 15 101.5 0.5 . . . . . . . . . . 5877 1 5 . 1 1 6 6 SER N N 15 153.6 0.5 . . . . . . . . . . 5877 1 6 . 1 1 7 7 ALA N N 15 171 0.5 . . . . . . . . . . 5877 1 7 . 1 1 8 8 VAL N N 15 203.1 0.5 . . . . . . . . . . 5877 1 8 . 1 1 9 9 GLU N N 15 221.4 0.5 . . . . . . . . . . 5877 1 9 . 1 1 10 10 SER N N 15 196.2 0.5 . . . . . . . . . . 5877 1 10 . 1 1 11 11 ALA N N 15 162.8 0.5 . . . . . . . . . . 5877 1 11 . 1 1 12 12 ILE N N 15 188.3 0.5 . . . . . . . . . . 5877 1 12 . 1 1 13 13 THR N N 15 217.8 0.5 . . . . . . . . . . 5877 1 13 . 1 1 14 14 ASP N N 15 223.7 0.5 . . . . . . . . . . 5877 1 14 . 1 1 17 17 GLY N N 15 204.4 0.5 . . . . . . . . . . 5877 1 15 . 1 1 18 18 ASP N N 15 183.2 0.5 . . . . . . . . . . 5877 1 16 . 1 1 19 19 MET N N 15 175.5 0.5 . . . . . . . . . . 5877 1 17 . 1 1 20 20 LYS N N 15 211.1 0.5 . . . . . . . . . . 5877 1 18 . 1 1 21 21 ALA N N 15 210.2 0.5 . . . . . . . . . . 5877 1 19 . 1 1 22 22 ILE N N 15 164.3 0.5 . . . . . . . . . . 5877 1 20 . 1 1 23 23 GLY N N 15 180.4 0.5 . . . . . . . . . . 5877 1 21 . 1 1 24 24 GLY N N 15 213.1 0.5 . . . . . . . . . . 5877 1 22 . 1 1 25 25 TYR N N 15 190.9 0.5 . . . . . . . . . . 5877 1 23 . 1 1 26 26 ILE N N 15 166.9 0.5 . . . . . . . . . . 5877 1 24 . 1 1 27 27 VAL N N 15 191 0.5 . . . . . . . . . . 5877 1 25 . 1 1 28 28 GLY N N 15 204.4 0.5 . . . . . . . . . . 5877 1 26 . 1 1 29 29 ALA N N 15 181.8 0.5 . . . . . . . . . . 5877 1 27 . 1 1 30 30 LEU N N 15 176.9 0.5 . . . . . . . . . . 5877 1 28 . 1 1 31 31 VAL N N 15 205.2 0.5 . . . . . . . . . . 5877 1 29 . 1 1 32 32 ILE N N 15 219.4 0.5 . . . . . . . . . . 5877 1 30 . 1 1 33 33 LEU N N 15 174.3 0.5 . . . . . . . . . . 5877 1 31 . 1 1 34 34 ALA N N 15 192.1 0.5 . . . . . . . . . . 5877 1 32 . 1 1 35 35 VAL N N 15 215 0.5 . . . . . . . . . . 5877 1 33 . 1 1 36 36 ALA N N 15 208.7 0.5 . . . . . . . . . . 5877 1 34 . 1 1 37 37 GLY N N 15 158.9 0.5 . . . . . . . . . . 5877 1 35 . 1 1 38 38 LEU N N 15 212.6 0.5 . . . . . . . . . . 5877 1 36 . 1 1 39 39 ILE N N 15 219.9 0.5 . . . . . . . . . . 5877 1 37 . 1 1 40 40 TYR N N 15 188.8 0.5 . . . . . . . . . . 5877 1 38 . 1 1 41 41 SER N N 15 182.8 0.5 . . . . . . . . . . 5877 1 39 . 1 1 42 42 MET N N 15 221 0.5 . . . . . . . . . . 5877 1 40 . 1 1 43 43 LEU N N 15 203.6 0.5 . . . . . . . . . . 5877 1 41 . 1 1 44 44 ARG N N 15 143 0.5 . . . . . . . . . . 5877 1 42 . 1 1 45 45 LYS N N 15 142.6 0.5 . . . . . . . . . . 5877 1 43 . 1 1 46 46 ALA N N 15 201.1 0.5 . . . . . . . . . . 5877 1 stop_ save_