################################### # 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 335 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 335 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 PHE CA C 13 55.48 . . 1 . . . . . . . . 335 1 2 . 1 1 1 1 PHE CB C 13 38.19 . . 1 . . . . . . . . 335 1 3 . 1 1 1 1 PHE CD1 C 13 130.32 . . 1 . . . . . . . . 335 1 4 . 1 1 1 1 PHE CD2 C 13 130.32 . . 1 . . . . . . . . 335 1 5 . 1 1 1 1 PHE CE1 C 13 130.59 . . 1 . . . . . . . . 335 1 6 . 1 1 1 1 PHE CE2 C 13 130.59 . . 1 . . . . . . . . 335 1 7 . 1 1 1 1 PHE CZ C 13 129.18 . . 1 . . . . . . . . 335 1 8 . 1 1 2 2 LYS CA C 13 54.55 . . 1 . . . . . . . . 335 1 9 . 1 1 2 2 LYS CB C 13 30.73 . . 1 . . . . . . . . 335 1 10 . 1 1 2 2 LYS CG C 13 23.23 . . 1 . . . . . . . . 335 1 11 . 1 1 2 2 LYS CD C 13 27.7 . . 1 . . . . . . . . 335 1 12 . 1 1 2 2 LYS CE C 13 40.57 . . 1 . . . . . . . . 335 1 13 . 1 1 3 3 LEU CA C 13 53.91 . . 1 . . . . . . . . 335 1 14 . 1 1 3 3 LEU CB C 13 41.14 . . 1 . . . . . . . . 335 1 15 . 1 1 3 3 LEU CG C 13 27.7 . . 1 . . . . . . . . 335 1 16 . 1 1 3 3 LEU CD1 C 13 22.43 . . 1 . . . . . . . . 335 1 17 . 1 1 3 3 LEU CD2 C 13 23.5 . . 1 . . . . . . . . 335 1 18 . 1 1 6 6 ARG CA C 13 54.95 . . 1 . . . . . . . . 335 1 19 . 1 1 6 6 ARG CB C 13 29.3 . . 1 . . . . . . . . 335 1 20 . 1 1 6 6 ARG CG C 13 25.72 . . 1 . . . . . . . . 335 1 21 . 1 1 6 6 ARG CD C 13 41.89 . . 1 . . . . . . . . 335 1 22 . 1 1 7 7 ASP CA C 13 51.55 . . 1 . . . . . . . . 335 1 23 . 1 1 7 7 ASP CB C 13 36.79 . . 1 . . . . . . . . 335 1 24 . 1 1 8 8 SER CA C 13 57.01 . . 1 . . . . . . . . 335 1 25 . 1 1 8 8 SER CB C 13 62.36 . . 1 . . . . . . . . 335 1 26 . 1 1 9 9 ARG CA C 13 54.06 . . 1 . . . . . . . . 335 1 27 . 1 1 9 9 ARG CB C 13 29.3 . . 1 . . . . . . . . 335 1 28 . 1 1 9 9 ARG CG C 13 25.72 . . 1 . . . . . . . . 335 1 29 . 1 1 9 9 ARG CD C 13 41.89 . . 1 . . . . . . . . 335 1 30 . 1 1 10 10 SER CA C 13 57.01 . . 1 . . . . . . . . 335 1 31 . 1 1 10 10 SER CB C 13 62 . . 1 . . . . . . . . 335 1 32 . 1 1 12 12 SER CA C 13 54.95 . . 1 . . . . . . . . 335 1 33 . 1 1 12 12 SER CB C 13 62.36 . . 1 . . . . . . . . 335 1 34 . 1 1 13 13 PRO CA C 13 62.17 . . 1 . . . . . . . . 335 1 35 . 1 1 13 13 PRO CB C 13 32.22 . . 1 . . . . . . . . 335 1 36 . 1 1 13 13 PRO CG C 13 26.45 . . 1 . . . . . . . . 335 1 37 . 1 1 13 13 PRO CD C 13 49.43 . . 1 . . . . . . . . 335 1 38 . 1 1 14 14 MET CA C 13 54.76 . . 1 . . . . . . . . 335 1 39 . 1 1 14 14 MET CB C 13 31.53 . . 1 . . . . . . . . 335 1 40 . 1 1 14 14 MET CG C 13 30.73 . . 1 . . . . . . . . 335 1 41 . 1 1 14 14 MET CE C 13 15.62 . . 1 . . . . . . . . 335 1 42 . 1 1 15 15 ALA CA C 13 50.98 . . 1 . . . . . . . . 335 1 43 . 1 1 15 15 ALA CB C 13 17.88 . . 1 . . . . . . . . 335 1 44 . 1 1 16 16 ARG CA C 13 54.55 . . 1 . . . . . . . . 335 1 45 . 1 1 16 16 ARG CB C 13 29.3 . . 1 . . . . . . . . 335 1 46 . 1 1 16 16 ARG CG C 13 25.72 . . 1 . . . . . . . . 335 1 47 . 1 1 16 16 ARG CD C 13 41.89 . . 1 . . . . . . . . 335 1 48 . 1 1 17 17 ARG CA C 13 53.82 . . 1 . . . . . . . . 335 1 49 . 1 1 17 17 ARG CB C 13 29.47 . . 1 . . . . . . . . 335 1 50 . 1 1 17 17 ARG CG C 13 25.72 . . 1 . . . . . . . . 335 1 51 . 1 1 17 17 ARG CD C 13 41.89 . . 1 . . . . . . . . 335 1 stop_ save_