################################### # 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 18175 _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 4 '1D 13C PITHIRDs-CT' . . . 18175 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 GLN C C 13 171.1 0.5 . 1 . . . A 15 GLN C . 18175 1 2 . 1 1 1 1 GLN CA C 13 51.3 0.5 . 1 . . . A 15 GLN CA . 18175 1 3 . 1 1 1 1 GLN CB C 13 30.8 0.5 . 1 . . . A 15 GLN CB . 18175 1 4 . 1 1 1 1 GLN CG C 13 32.1 0.5 . 1 . . . A 15 GLN CG . 18175 1 5 . 1 1 1 1 GLN CD C 13 175.2 0.5 . 1 . . . A 15 GLN CD . 18175 1 6 . 1 1 2 2 LYS C C 13 170.7 0.5 . 1 . . . A 16 LYS C . 18175 1 7 . 1 1 2 2 LYS CA C 13 52.7 0.5 . 1 . . . A 16 LYS CA . 18175 1 8 . 1 1 2 2 LYS CB C 13 34.4 0.5 . 1 . . . A 16 LYS CB . 18175 1 9 . 1 1 2 2 LYS CG C 13 22.5 0.5 . 1 . . . A 16 LYS CG . 18175 1 10 . 1 1 2 2 LYS CD C 13 27.3 0.5 . 1 . . . A 16 LYS CD . 18175 1 11 . 1 1 2 2 LYS CE C 13 38.8 0.5 . 1 . . . A 16 LYS CE . 18175 1 12 . 1 1 4 4 VAL C C 13 170.2 0.5 . 1 . . . A 18 VAL C . 18175 1 13 . 1 1 4 4 VAL CA C 13 58.2 0.5 . 1 . . . A 18 VAL CA . 18175 1 14 . 1 1 4 4 VAL CB C 13 32.6 0.5 . 1 . . . A 18 VAL CB . 18175 1 15 . 1 1 4 4 VAL CG1 C 13 18.8 0.5 . 1 . . . A 18 VAL CG1 . 18175 1 16 . 1 1 5 5 PHE C C 13 170.8 0.5 . 1 . . . A 19 PHE C . 18175 1 17 . 1 1 5 5 PHE CA C 13 53.1 0.5 . 1 . . . A 19 PHE CA . 18175 1 18 . 1 1 5 5 PHE CB C 13 41 0.5 . 1 . . . A 19 PHE CB . 18175 1 19 . 1 1 7 7 ALA C C 13 171.8 0.5 . 1 . . . A 21 ALA C . 18175 1 20 . 1 1 7 7 ALA CA C 13 47.8 0.5 . 1 . . . A 21 ALA CA . 18175 1 21 . 1 1 7 7 ALA CB C 13 20.6 0.5 . 1 . . . A 21 ALA CB . 18175 1 22 . 1 1 8 8 GLU C C 13 170.7 0.5 . 1 . . . A 22 GLU C . 18175 1 23 . 1 1 8 8 GLU CA C 13 52.6 0.5 . 1 . . . A 22 GLU CA . 18175 1 24 . 1 1 8 8 GLU CB C 13 34.4 0.5 . 1 . . . A 22 GLU CB . 18175 1 25 . 1 1 8 8 GLU CG C 13 34.4 0.5 . 1 . . . A 22 GLU CG . 18175 1 26 . 1 1 8 8 GLU CD C 13 179 0.5 . 1 . . . A 22 GLU CD . 18175 1 27 . 1 1 9 9 ASN C C 13 171 0.5 . 1 . . . A 23 ASN C . 18175 1 28 . 1 1 9 9 ASN CA C 13 49.6 0.5 . 1 . . . A 23 ASN CA . 18175 1 29 . 1 1 9 9 ASN CB C 13 39.6 0.5 . 1 . . . A 23 ASN CB . 18175 1 30 . 1 1 9 9 ASN CG C 13 171 0.5 . 1 . . . A 23 ASN CG . 18175 1 31 . 1 1 14 14 LYS C C 13 173.3 0.5 . 1 . . . A 28 LYS C . 18175 1 32 . 1 1 14 14 LYS CA C 13 53.5 0.5 . 1 . . . A 28 LYS CA . 18175 1 33 . 1 1 14 14 LYS CB C 13 29.8 0.5 . 1 . . . A 28 LYS CB . 18175 1 34 . 1 1 14 14 LYS CG C 13 21.8 0.5 . 1 . . . A 28 LYS CG . 18175 1 35 . 1 1 14 14 LYS CD C 13 26.1 0.5 . 1 . . . A 28 LYS CD . 18175 1 36 . 1 1 14 14 LYS CE C 13 39.1 0.5 . 1 . . . A 28 LYS CE . 18175 1 37 . 1 1 16 16 ALA C C 13 172.6 0.5 . 1 . . . A 30 ALA C . 18175 1 38 . 1 1 16 16 ALA CA C 13 48.4 0.5 . 1 . . . A 30 ALA CA . 18175 1 39 . 1 1 16 16 ALA CB C 13 20.1 0.5 . 1 . . . A 30 ALA CB . 18175 1 40 . 1 1 17 17 ILE C C 13 171.5 0.5 . 1 . . . A 31 ILE C . 18175 1 41 . 1 1 17 17 ILE CA C 13 57.3 0.5 . 1 . . . A 31 ILE CA . 18175 1 42 . 1 1 17 17 ILE CB C 13 39 0.5 . 1 . . . A 31 ILE CB . 18175 1 43 . 1 1 17 17 ILE CG1 C 13 24.9 0.5 . 1 . . . A 31 ILE CG1 . 18175 1 44 . 1 1 17 17 ILE CG2 C 13 14.6 0.5 . 1 . . . A 31 ILE CG2 . 18175 1 45 . 1 1 17 17 ILE CD1 C 13 11.5 0.5 . 1 . . . A 31 ILE CD1 . 18175 1 46 . 1 1 18 18 ILE C C 13 171.7 0.5 . 1 . . . A 32 ILE C . 18175 1 47 . 1 1 18 18 ILE CA C 13 56.4 0.5 . 1 . . . A 32 ILE CA . 18175 1 48 . 1 1 18 18 ILE CB C 13 39.2 0.5 . 1 . . . A 32 ILE CB . 18175 1 49 . 1 1 18 18 ILE CG1 C 13 25.1 0.5 . 1 . . . A 32 ILE CG1 . 18175 1 50 . 1 1 18 18 ILE CG2 C 13 14.9 0.5 . 1 . . . A 32 ILE CG2 . 18175 1 51 . 1 1 18 18 ILE CD1 C 13 11.4 0.5 . 1 . . . A 32 ILE CD1 . 18175 1 52 . 1 1 20 20 LEU C C 13 171.2 0.5 . 1 . . . A 34 LEU C . 18175 1 53 . 1 1 20 20 LEU CA C 13 51.1 0.5 . 1 . . . A 34 LEU CA . 18175 1 54 . 1 1 20 20 LEU CB C 13 43.7 0.5 . 1 . . . A 34 LEU CB . 18175 1 55 . 1 1 20 20 LEU CG C 13 23.9 0.5 . 1 . . . A 34 LEU CG . 18175 1 56 . 1 1 20 20 LEU CD1 C 13 22.9 0.5 . 1 . . . A 34 LEU CD1 . 18175 1 57 . 1 1 21 21 MET C C 13 171.3 0.5 . 1 . . . A 35 MET C . 18175 1 58 . 1 1 21 21 MET CA C 13 52 0.5 . 1 . . . A 35 MET CA . 18175 1 59 . 1 1 21 21 MET CB C 13 33.8 0.5 . 1 . . . A 35 MET CB . 18175 1 60 . 1 1 21 21 MET CG C 13 29.4 0.5 . 1 . . . A 35 MET CG . 18175 1 61 . 1 1 22 22 VAL C C 13 171.5 0.5 . 1 . . . A 36 VAL C . 18175 1 62 . 1 1 22 22 VAL CA C 13 57.5 0.5 . 1 . . . A 36 VAL CA . 18175 1 63 . 1 1 22 22 VAL CB C 13 32.2 0.5 . 1 . . . A 36 VAL CB . 18175 1 64 . 1 1 22 22 VAL CG1 C 13 18.3 0.5 . 1 . . . A 36 VAL CG1 . 18175 1 65 . 1 1 24 24 GLY C C 13 168 0.5 . 1 . . . A 38 GLY C . 18175 1 66 . 1 1 24 24 GLY CA C 13 42.8 0.5 . 1 . . . A 38 GLY CA . 18175 1 67 . 1 1 25 25 VAL C C 13 172.1 0.5 . 1 . . . A 39 VAL C . 18175 1 68 . 1 1 25 25 VAL CA C 13 58.7 0.5 . 1 . . . A 39 VAL CA . 18175 1 69 . 1 1 25 25 VAL CB C 13 31.2 0.5 . 1 . . . A 39 VAL CB . 18175 1 70 . 1 1 25 25 VAL CG1 C 13 18.4 0.5 . 1 . . . A 39 VAL CG1 . 18175 1 71 . 1 1 26 26 VAL C C 13 177.2 0.5 . 1 . . . A 40 VAL C . 18175 1 72 . 1 1 26 26 VAL CA C 13 58.3 0.5 . 1 . . . A 40 VAL CA . 18175 1 73 . 1 1 26 26 VAL CB C 13 31.7 0.5 . 1 . . . A 40 VAL CB . 18175 1 74 . 1 1 26 26 VAL CG1 C 13 18.1 0.5 . 1 . . . A 40 VAL CG1 . 18175 1 stop_ save_