################################### # 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 16597 _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 13C-13C spin diffusion' . . . 16597 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 16597 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 C C 13 171.2 0.5 . 1 . . . . 1 GLY C . 16597 1 2 . 1 1 1 1 GLY CA C 13 43.6 0.5 . 5 . . . . 1 GLY CA . 16597 1 3 . 1 1 2 2 LEU C C 13 177.5 0.5 . 1 . . . . 2 LEU C . 16597 1 4 . 1 1 2 2 LEU CA C 13 58.7 0.5 . 1 . . . . 2 LEU CA . 16597 1 5 . 1 1 2 2 LEU CB C 13 42.4 0.5 . 1 . . . . 2 LEU CB . 16597 1 6 . 1 1 2 2 LEU CD1 C 13 15.6 0.5 . 2 . . . . 2 LEU CD1 . 16597 1 7 . 1 1 2 2 LEU CD2 C 13 15.6 0.5 . 2 . . . . 2 LEU CD2 . 16597 1 8 . 1 1 2 2 LEU CG C 13 26.7 0.5 . 1 . . . . 2 LEU CG . 16597 1 9 . 1 1 3 3 PHE C C 13 178.1 0.5 . 1 . . . . 3 PHE C . 16597 1 10 . 1 1 3 3 PHE CA C 13 60.5 0.5 . 5 . . . . 3 PHE CA . 16597 1 11 . 1 1 3 3 PHE CB C 13 39.7 0.5 . 5 . . . . 3 PHE CB . 16597 1 12 . 1 1 3 3 PHE CD1 C 13 131.8 0.5 . 3 . . . . 3 PHE CD1 . 16597 1 13 . 1 1 3 3 PHE CD2 C 13 131.8 0.5 . 3 . . . . 3 PHE CD2 . 16597 1 14 . 1 1 3 3 PHE CE1 C 13 131.8 0.5 . 3 . . . . 3 PHE CE1 . 16597 1 15 . 1 1 3 3 PHE CE2 C 13 131.8 0.5 . 3 . . . . 3 PHE CE2 . 16597 1 16 . 1 1 3 3 PHE CZ C 13 131.8 0.5 . 1 . . . . 3 PHE CZ . 16597 1 17 . 1 1 4 4 GLY C C 13 175.9 0.5 . 5 . . . . 4 GLY C . 16597 1 18 . 1 1 4 4 GLY CA C 13 47.4 0.5 . 5 . . . . 4 GLY CA . 16597 1 19 . 1 1 5 5 ALA C C 13 179.5 0.5 . 1 . . . . 5 ALA C . 16597 1 20 . 1 1 5 5 ALA CA C 13 55.5 0.5 . 5 . . . . 5 ALA CA . 16597 1 21 . 1 1 5 5 ALA CB C 13 18.6 0.5 . 5 . . . . 5 ALA CB . 16597 1 22 . 1 1 6 6 ILE C C 13 177.8 0.5 . 1 . . . . 6 ILE C . 16597 1 23 . 1 1 6 6 ILE CA C 13 65.6 0.5 . 1 . . . . 6 ILE CA . 16597 1 24 . 1 1 6 6 ILE CB C 13 38.1 0.5 . 1 . . . . 6 ILE CB . 16597 1 25 . 1 1 6 6 ILE CD1 C 13 14.7 0.5 . 1 . . . . 6 ILE CD1 . 16597 1 26 . 1 1 6 6 ILE CG1 C 13 29.6 0.5 . 1 . . . . 6 ILE CG1 . 16597 1 27 . 1 1 6 6 ILE CG2 C 13 18.0 0.5 . 1 . . . . 6 ILE CG2 . 16597 1 28 . 1 1 7 7 ALA C C 13 179.3 0.5 . 1 . . . . 7 ALA C . 16597 1 29 . 1 1 7 7 ALA CA C 13 55.5 0.5 . 5 . . . . 7 ALA CA . 16597 1 30 . 1 1 7 7 ALA CB C 13 18.6 0.5 . 5 . . . . 7 ALA CB . 16597 1 31 . 1 1 8 8 GLY C C 13 175.4 0.5 . 1 . . . . 8 GLY C . 16597 1 32 . 1 1 8 8 GLY CA C 13 47.4 0.5 . 5 . . . . 8 GLY CA . 16597 1 33 . 1 1 9 9 PHE C C 13 178.6 0.5 . 1 . . . . 9 PHE C . 16597 1 34 . 1 1 9 9 PHE CA C 13 60.5 0.5 . 5 . . . . 9 PHE CA . 16597 1 35 . 1 1 9 9 PHE CB C 13 39.7 0.5 . 5 . . . . 9 PHE CB . 16597 1 36 . 1 1 9 9 PHE CD1 C 13 131.8 0.5 . 3 . . . . 9 PHE CD1 . 16597 1 37 . 1 1 9 9 PHE CD2 C 13 131.8 0.5 . 3 . . . . 9 PHE CD2 . 16597 1 38 . 1 1 9 9 PHE CE1 C 13 131.8 0.5 . 3 . . . . 9 PHE CE1 . 16597 1 39 . 1 1 9 9 PHE CE2 C 13 131.8 0.5 . 3 . . . . 9 PHE CE2 . 16597 1 40 . 1 1 9 9 PHE CZ C 13 131.8 0.5 . 1 . . . . 9 PHE CZ . 16597 1 41 . 1 1 10 10 ILE C C 13 178.0 0.5 . 1 . . . . 10 ILE C . 16597 1 42 . 1 1 10 10 ILE CA C 13 65.1 0.5 . 1 . . . . 10 ILE CA . 16597 1 43 . 1 1 10 10 ILE CB C 13 38.2 0.5 . 1 . . . . 10 ILE CB . 16597 1 44 . 1 1 10 10 ILE CD1 C 13 15.2 0.5 . 1 . . . . 10 ILE CD1 . 16597 1 45 . 1 1 10 10 ILE CG1 C 13 30.0 0.5 . 1 . . . . 10 ILE CG1 . 16597 1 46 . 1 1 10 10 ILE CG2 C 13 17.9 0.5 . 1 . . . . 10 ILE CG2 . 16597 1 47 . 1 1 11 11 GLU C C 13 178.7 0.5 . 6 . . . . 11 GLU C . 16597 1 48 . 1 1 11 11 GLU CA C 13 58.8 0.5 . 6 . . . . 11 GLU CA . 16597 1 49 . 1 1 11 11 GLU CB C 13 28.9 0.5 . 6 . . . . 11 GLU CB . 16597 1 50 . 1 1 11 11 GLU CD C 13 181.9 0.5 . 1 . . . . 11 GLU CD . 16597 1 51 . 1 1 11 11 GLU CG C 13 37.2 0.5 . 6 . . . . 11 GLU CG . 16597 1 52 . 1 1 12 12 ASN C C 13 175.5 0.5 . 1 . . . . 12 ASN C . 16597 1 53 . 1 1 12 12 ASN CA C 13 51.4 0.5 . 1 . . . . 12 ASN CA . 16597 1 54 . 1 1 12 12 ASN CB C 13 39.8 0.5 . 1 . . . . 12 ASN CB . 16597 1 55 . 1 1 12 12 ASN CG C 13 175.0 0.5 . 1 . . . . 12 ASN CG . 16597 1 56 . 1 1 13 13 GLY C C 13 174.5 0.5 . 1 . . . . 13 GLY C . 16597 1 57 . 1 1 13 13 GLY CA C 13 45.8 0.5 . 1 . . . . 13 GLY CA . 16597 1 58 . 1 1 16 16 GLY C C 13 175.2 0.5 . 1 . . . . 16 GLY C . 16597 1 59 . 1 1 20 20 GLY C C 13 174.7 0.5 . 1 . . . . 20 GLY C . 16597 1 60 . 2 1 11 11 GLU C C 13 174.5 0.5 . 6 . . . . 11 GLU C . 16597 1 61 . 2 1 11 11 GLU CA C 13 54.0 0.5 . 6 . . . . 11 GLU CA . 16597 1 62 . 2 1 11 11 GLU CB C 13 32.0 0.5 . 6 . . . . 11 GLU CB . 16597 1 63 . 2 1 11 11 GLU CG C 13 37.9 0.5 . 6 . . . . 11 GLU CG . 16597 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 2 16597 1 1 18 16597 1 1 32 16597 1 2 10 16597 1 2 34 16597 1 3 11 16597 1 3 35 16597 1 4 17 16597 1 5 20 16597 1 5 29 16597 1 6 21 16597 1 6 30 16597 1 7 47 16597 1 7 60 16597 1 8 48 16597 1 8 61 16597 1 9 49 16597 1 9 62 16597 1 10 51 16597 1 10 63 16597 1 stop_ save_