################################### # 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_chem_shift_CaM _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_CaM _Assigned_chem_shift_list.Entry_ID 6831 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 unknown 1 $sample_1 isotropic 6831 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 36 36 MET HE1 H 1 2.03 . . . . . . . 36 MET HE . 6831 1 2 . 1 1 36 36 MET HE2 H 1 2.03 . . . . . . . 36 MET HE . 6831 1 3 . 1 1 36 36 MET HE3 H 1 2.03 . . . . . . . 36 MET HE . 6831 1 4 . 1 1 36 36 MET CE C 13 18.64 . . . . . . . 36 MET CE . 6831 1 5 . 1 1 51 51 MET HE1 H 1 1.92 . . . . . . . 51 MET HE . 6831 1 6 . 1 1 51 51 MET HE2 H 1 1.92 . . . . . . . 51 MET HE . 6831 1 7 . 1 1 51 51 MET HE3 H 1 1.92 . . . . . . . 51 MET HE . 6831 1 8 . 1 1 51 51 MET CE C 13 18.16 . . . . . . . 51 MET CE . 6831 1 9 . 1 1 71 71 MET HE1 H 1 1.85 . . . . . . . 71 MET HE . 6831 1 10 . 1 1 71 71 MET HE2 H 1 1.85 . . . . . . . 71 MET HE . 6831 1 11 . 1 1 71 71 MET HE3 H 1 1.85 . . . . . . . 71 MET HE . 6831 1 12 . 1 1 71 71 MET CE C 13 18.23 . . . . . . . 71 MET CE . 6831 1 13 . 1 1 72 72 MET HE1 H 1 1.52 . . . . . . . 72 MET HE . 6831 1 14 . 1 1 72 72 MET HE2 H 1 1.52 . . . . . . . 72 MET HE . 6831 1 15 . 1 1 72 72 MET HE3 H 1 1.52 . . . . . . . 72 MET HE . 6831 1 16 . 1 1 72 72 MET CE C 13 17.86 . . . . . . . 72 MET CE . 6831 1 17 . 1 1 76 76 MET HE1 H 1 2.07 . . . . . . . 76 MET HE . 6831 1 18 . 1 1 76 76 MET HE2 H 1 2.07 . . . . . . . 76 MET HE . 6831 1 19 . 1 1 76 76 MET HE3 H 1 2.07 . . . . . . . 76 MET HE . 6831 1 20 . 1 1 76 76 MET CE C 13 17.50 . . . . . . . 76 MET CE . 6831 1 21 . 1 1 109 109 MET HE1 H 1 1.98 . . . . . . . 109 MET HE . 6831 1 22 . 1 1 109 109 MET HE2 H 1 1.98 . . . . . . . 109 MET HE . 6831 1 23 . 1 1 109 109 MET HE3 H 1 1.98 . . . . . . . 109 MET HE . 6831 1 24 . 1 1 109 109 MET CE C 13 17.32 . . . . . . . 109 MET CE . 6831 1 25 . 1 1 124 124 MET HE1 H 1 1.97 . . . . . . . 124 MET HE . 6831 1 26 . 1 1 124 124 MET HE2 H 1 1.97 . . . . . . . 124 MET HE . 6831 1 27 . 1 1 124 124 MET HE3 H 1 1.97 . . . . . . . 124 MET HE . 6831 1 28 . 1 1 124 124 MET CE C 13 17.47 . . . . . . . 124 MET CE . 6831 1 29 . 1 1 144 144 MET HE1 H 1 0.69 . . . . . . . 144 MET HE . 6831 1 30 . 1 1 144 144 MET HE2 H 1 0.69 . . . . . . . 144 MET HE . 6831 1 31 . 1 1 144 144 MET HE3 H 1 0.69 . . . . . . . 144 MET HE . 6831 1 32 . 1 1 144 144 MET CE C 13 16.31 . . . . . . . 144 MET CE . 6831 1 33 . 1 1 145 145 MET HE1 H 1 1.78 . . . . . . . 145 MET HE . 6831 1 34 . 1 1 145 145 MET HE2 H 1 1.78 . . . . . . . 145 MET HE . 6831 1 35 . 1 1 145 145 MET HE3 H 1 1.78 . . . . . . . 145 MET HE . 6831 1 36 . 1 1 145 145 MET CE C 13 16.98 . . . . . . . 145 MET CE . 6831 1 stop_ save_