################################### # 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 25114 _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 ; K-RAS isoleucine C -methyl resonances were first tentatively assigned based on assignments of T35S H-RAS-GMPPNP (BMRB code: 17610), and then remaining ambiguous assignments were resolved by mutagenesis of isoleucines 21, 36, 100, 139, and 163 to leucine residues. ; _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-13C HMQC' . . . 25114 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 23 23 ILE HD11 H 1 0.004 . . 1 . . . B 21 ILE HD . 25114 1 2 . 1 1 23 23 ILE HD12 H 1 0.004 . . 1 . . . B 21 ILE HD . 25114 1 3 . 1 1 23 23 ILE HD13 H 1 0.004 . . 1 . . . B 21 ILE HD . 25114 1 4 . 1 1 23 23 ILE CD1 C 13 8.650 . . 1 . . . B 21 ILE CD1 . 25114 1 5 . 1 1 26 26 ILE HD11 H 1 0.395 . . 1 . . . B 24 ILE HD . 25114 1 6 . 1 1 26 26 ILE HD12 H 1 0.395 . . 1 . . . B 24 ILE HD . 25114 1 7 . 1 1 26 26 ILE HD13 H 1 0.395 . . 1 . . . B 24 ILE HD . 25114 1 8 . 1 1 26 26 ILE CD1 C 13 8.120 . . 1 . . . B 24 ILE CD1 . 25114 1 9 . 1 1 38 38 ILE HD11 H 1 0.633 . . 1 . . . B 36 ILE HD . 25114 1 10 . 1 1 38 38 ILE HD12 H 1 0.633 . . 1 . . . B 36 ILE HD . 25114 1 11 . 1 1 38 38 ILE HD13 H 1 0.633 . . 1 . . . B 36 ILE HD . 25114 1 12 . 1 1 38 38 ILE CD1 C 13 10.086 . . 1 . . . B 36 ILE CD1 . 25114 1 13 . 1 1 48 48 ILE HD11 H 1 0.391 . . 1 . . . B 46 ILE HD . 25114 1 14 . 1 1 48 48 ILE HD12 H 1 0.391 . . 1 . . . B 46 ILE HD . 25114 1 15 . 1 1 48 48 ILE HD13 H 1 0.391 . . 1 . . . B 46 ILE HD . 25114 1 16 . 1 1 48 48 ILE CD1 C 13 12.548 . . 1 . . . B 46 ILE CD1 . 25114 1 17 . 1 1 57 57 ILE HD11 H 1 0.468 . . 1 . . . B 55 ILE HD . 25114 1 18 . 1 1 57 57 ILE HD12 H 1 0.468 . . 1 . . . B 55 ILE HD . 25114 1 19 . 1 1 57 57 ILE HD13 H 1 0.468 . . 1 . . . B 55 ILE HD . 25114 1 20 . 1 1 57 57 ILE CD1 C 13 12.843 . . 1 . . . B 55 ILE CD1 . 25114 1 21 . 1 1 86 86 ILE HD11 H 1 0.705 . . 1 . . . B 84 ILE HD . 25114 1 22 . 1 1 86 86 ILE HD12 H 1 0.705 . . 1 . . . B 84 ILE HD . 25114 1 23 . 1 1 86 86 ILE HD13 H 1 0.705 . . 1 . . . B 84 ILE HD . 25114 1 24 . 1 1 86 86 ILE CD1 C 13 12.668 . . 1 . . . B 84 ILE CD1 . 25114 1 25 . 1 1 95 95 ILE HD11 H 1 0.744 . . 1 . . . B 93 ILE HD . 25114 1 26 . 1 1 95 95 ILE HD12 H 1 0.744 . . 1 . . . B 93 ILE HD . 25114 1 27 . 1 1 95 95 ILE HD13 H 1 0.744 . . 1 . . . B 93 ILE HD . 25114 1 28 . 1 1 95 95 ILE CD1 C 13 6.599 . . 1 . . . B 93 ILE CD1 . 25114 1 29 . 1 1 102 102 ILE HD11 H 1 0.316 . . 1 . . . B 100 ILE HD . 25114 1 30 . 1 1 102 102 ILE HD12 H 1 0.316 . . 1 . . . B 100 ILE HD . 25114 1 31 . 1 1 102 102 ILE HD13 H 1 0.316 . . 1 . . . B 100 ILE HD . 25114 1 32 . 1 1 102 102 ILE CD1 C 13 12.908 . . 1 . . . B 100 ILE CD1 . 25114 1 33 . 1 1 141 141 ILE HD11 H 1 0.816 . . 1 . . . B 139 ILE HD . 25114 1 34 . 1 1 141 141 ILE HD12 H 1 0.816 . . 1 . . . B 139 ILE HD . 25114 1 35 . 1 1 141 141 ILE HD13 H 1 0.816 . . 1 . . . B 139 ILE HD . 25114 1 36 . 1 1 141 141 ILE CD1 C 13 12.540 . . 1 . . . B 139 ILE CD1 . 25114 1 37 . 1 1 144 144 ILE HD11 H 1 0.632 . . 1 . . . B 142 ILE HD . 25114 1 38 . 1 1 144 144 ILE HD12 H 1 0.632 . . 1 . . . B 142 ILE HD . 25114 1 39 . 1 1 144 144 ILE HD13 H 1 0.632 . . 1 . . . B 142 ILE HD . 25114 1 40 . 1 1 144 144 ILE CD1 C 13 11.137 . . 1 . . . B 142 ILE CD1 . 25114 1 41 . 1 1 165 165 ILE HD11 H 1 0.595 . . 1 . . . B 163 ILE HD . 25114 1 42 . 1 1 165 165 ILE HD12 H 1 0.595 . . 1 . . . B 163 ILE HD . 25114 1 43 . 1 1 165 165 ILE HD13 H 1 0.595 . . 1 . . . B 163 ILE HD . 25114 1 44 . 1 1 165 165 ILE CD1 C 13 13.194 . . 1 . . . B 163 ILE CD1 . 25114 1 stop_ save_