################################### # 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 16595 _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 13C-13C spin diffusion' . . . 16595 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 1 1 ALA C C 13 173.5 0.5 . 1 . . . . . 1 ALA C . 16595 1 2 . 1 . 1 1 1 ALA CA C 13 52.0 0.5 . 1 . . . . . 1 ALA CA . 16595 1 3 . 1 . 1 1 1 ALA CB C 13 21.3 0.5 . 1 . . . . . 1 ALA CB . 16595 1 4 . 1 . 1 2 2 VAL C C 13 174.7 0.5 . 1 . . . . . 2 VAL C . 16595 1 5 . 1 . 1 2 2 VAL CA C 13 60.5 0.5 . 1 . . . . . 2 VAL CA . 16595 1 6 . 1 . 1 2 2 VAL CB C 13 36.2 0.5 . 1 . . . . . 2 VAL CB . 16595 1 7 . 1 . 1 2 2 VAL CG1 C 13 22.3 0.5 . 2 . . . . . 2 VAL CG1 . 16595 1 8 . 1 . 1 2 2 VAL CG2 C 13 22.3 0.5 . 2 . . . . . 2 VAL CG2 . 16595 1 9 . 1 . 1 3 3 GLY C C 13 171.5 0.5 . 1 . . . . . 3 GLY C . 16595 1 10 . 1 . 1 3 3 GLY CA C 13 45.5 0.5 . 1 . . . . . 3 GLY CA . 16595 1 11 . 1 . 1 4 4 ILE C C 13 174.5 0.5 . 1 . . . . . 4 ILE C . 16595 1 12 . 1 . 1 4 4 ILE CA C 13 59.6 0.5 . 1 . . . . . 4 ILE CA . 16595 1 13 . 1 . 1 4 4 ILE CB C 13 42.9 0.5 . 1 . . . . . 4 ILE CB . 16595 1 14 . 1 . 1 4 4 ILE CD1 C 13 15.8 0.5 . 1 . . . . . 4 ILE CD1 . 16595 1 15 . 1 . 1 4 4 ILE CG1 C 13 28.7 0.5 . 1 . . . . . 4 ILE CG1 . 16595 1 16 . 1 . 1 4 4 ILE CG2 C 13 18.8 0.5 . 1 . . . . . 4 ILE CG2 . 16595 1 17 . 1 . 1 5 5 GLY C C 13 170.3 0.5 . 1 . . . . . 5 GLY C . 16595 1 18 . 1 . 1 5 5 GLY CA C 13 45.6 0.5 . 1 . . . . . 5 GLY CA . 16595 1 19 . 1 . 1 6 6 ALA C C 13 174.2 0.5 . 1 . . . . . 6 ALA C . 16595 1 20 . 1 . 1 6 6 ALA CA C 13 51.0 0.5 . 1 . . . . . 6 ALA CA . 16595 1 21 . 1 . 1 6 6 ALA CB C 13 23.9 0.5 . 1 . . . . . 6 ALA CB . 16595 1 22 . 1 . 1 7 7 LEU C C 13 174.2 0.5 . 1 . . . . . 7 LEU C . 16595 1 23 . 1 . 1 7 7 LEU CA C 13 53.8 0.5 . 1 . . . . . 7 LEU CA . 16595 1 24 . 1 . 1 7 7 LEU CB C 13 47.5 0.5 . 1 . . . . . 7 LEU CB . 16595 1 25 . 1 . 1 7 7 LEU CD1 C 13 24.4 0.5 . 2 . . . . . 7 LEU CD1 . 16595 1 26 . 1 . 1 7 7 LEU CD2 C 13 24.4 0.5 . 2 . . . . . 7 LEU CD2 . 16595 1 27 . 1 . 1 7 7 LEU CG C 13 27.8 0.5 . 1 . . . . . 7 LEU CG . 16595 1 28 . 1 . 1 8 8 PHE C C 13 173.8 0.5 . 1 . . . . . 8 PHE C . 16595 1 29 . 1 . 1 8 8 PHE CA C 13 56.0 0.5 . 1 . . . . . 8 PHE CA . 16595 1 30 . 1 . 1 8 8 PHE CB C 13 44.3 0.5 . 1 . . . . . 8 PHE CB . 16595 1 31 . 1 . 1 8 8 PHE CD1 C 13 131.1 0.5 . 3 . . . . . 8 PHE CD1 . 16595 1 32 . 1 . 1 8 8 PHE CD2 C 13 131.1 0.5 . 3 . . . . . 8 PHE CD2 . 16595 1 33 . 1 . 1 8 8 PHE CE1 C 13 131.1 0.5 . 3 . . . . . 8 PHE CE1 . 16595 1 34 . 1 . 1 8 8 PHE CE2 C 13 131.1 0.5 . 3 . . . . . 8 PHE CE2 . 16595 1 35 . 1 . 1 8 8 PHE CG C 13 139.7 0.5 . 1 . . . . . 8 PHE CG . 16595 1 36 . 1 . 1 8 8 PHE CZ C 13 131.1 0.5 . 1 . . . . . 8 PHE CZ . 16595 1 37 . 1 . 1 9 9 LEU C C 13 174.7 0.5 . 1 . . . . . 9 LEU C . 16595 1 38 . 1 . 1 9 9 LEU CA C 13 53.6 0.5 . 1 . . . . . 9 LEU CA . 16595 1 39 . 1 . 1 9 9 LEU CB C 13 47.1 0.5 . 1 . . . . . 9 LEU CB . 16595 1 40 . 1 . 1 9 9 LEU CD1 C 13 24.9 0.5 . 2 . . . . . 9 LEU CD1 . 16595 1 41 . 1 . 1 9 9 LEU CD2 C 13 24.9 0.5 . 2 . . . . . 9 LEU CD2 . 16595 1 42 . 1 . 1 9 9 LEU CG C 13 27.6 0.5 . 1 . . . . . 9 LEU CG . 16595 1 43 . 1 . 1 10 10 GLY C C 13 170.7 0.5 . 1 . . . . . 10 GLY C . 16595 1 44 . 1 . 1 10 10 GLY CA C 13 44.8 0.5 . 1 . . . . . 10 GLY CA . 16595 1 45 . 1 . 1 11 11 PHE C C 13 173.3 0.5 . 1 . . . . . 11 PHE C . 16595 1 46 . 1 . 1 11 11 PHE CA C 13 56.5 0.5 . 1 . . . . . 11 PHE CA . 16595 1 47 . 1 . 1 11 11 PHE CB C 13 44.6 0.5 . 1 . . . . . 11 PHE CB . 16595 1 48 . 1 . 1 11 11 PHE CD1 C 13 131.2 0.5 . 3 . . . . . 11 PHE CD1 . 16595 1 49 . 1 . 1 11 11 PHE CD2 C 13 131.2 0.5 . 3 . . . . . 11 PHE CD2 . 16595 1 50 . 1 . 1 11 11 PHE CE1 C 13 131.2 0.5 . 3 . . . . . 11 PHE CE1 . 16595 1 51 . 1 . 1 11 11 PHE CE2 C 13 131.2 0.5 . 3 . . . . . 11 PHE CE2 . 16595 1 52 . 1 . 1 11 11 PHE CG C 13 140.0 0.5 . 1 . . . . . 11 PHE CG . 16595 1 53 . 1 . 1 11 11 PHE CZ C 13 131.2 0.5 . 1 . . . . . 11 PHE CZ . 16595 1 54 . 1 . 1 12 12 LEU C C 13 174.4 0.5 . 1 . . . . . 12 LEU C . 16595 1 55 . 1 . 1 12 12 LEU CA C 13 53.7 0.5 . 1 . . . . . 12 LEU CA . 16595 1 56 . 1 . 1 12 12 LEU CB C 13 47.1 0.5 . 1 . . . . . 12 LEU CB . 16595 1 57 . 1 . 1 12 12 LEU CG C 13 27.6 0.5 . 1 . . . . . 12 LEU CG . 16595 1 58 . 1 . 1 13 13 GLY C C 13 171.4 0.5 . 1 . . . . . 13 GLY C . 16595 1 59 . 1 . 1 13 13 GLY CA C 13 45.6 0.5 . 1 . . . . . 13 GLY CA . 16595 1 60 . 1 . 1 14 14 ALA C C 13 174.9 0.5 . 1 . . . . . 14 ALA C . 16595 1 61 . 1 . 1 14 14 ALA CA C 13 51.8 0.5 . 1 . . . . . 14 ALA CA . 16595 1 62 . 1 . 1 14 14 ALA CB C 13 24.3 0.5 . 1 . . . . . 14 ALA CB . 16595 1 63 . 1 . 1 15 15 ALA C C 13 175.6 0.5 . 1 . . . . . 15 ALA C . 16595 1 64 . 1 . 1 15 15 ALA CA C 13 52.0 0.5 . 1 . . . . . 15 ALA CA . 16595 1 65 . 1 . 1 15 15 ALA CB C 13 24.6 0.5 . 1 . . . . . 15 ALA CB . 16595 1 66 . 1 . 1 16 16 GLY C C 13 172.4 0.5 . 1 . . . . . 16 GLY C . 16595 1 67 . 1 . 1 16 16 GLY CA C 13 45.5 0.5 . 1 . . . . . 16 GLY CA . 16595 1 68 . 1 . 1 21 21 ALA C C 13 176.7 0.5 . 1 . . . . . 21 ALA C . 16595 1 69 . 1 . 1 21 21 ALA CA C 13 52.3 0.5 . 1 . . . . . 21 ALA CA . 16595 1 70 . 1 . 1 21 21 ALA CB C 13 18.9 0.5 . 1 . . . . . 21 ALA CB . 16595 1 stop_ save_