################################### # 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 1375 _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 . 1375 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 GLU CA C 13 56 . . 1 . . . . . . . . 1375 1 2 . 1 1 1 1 GLU CG C 13 32.7 . . 1 . . . . . . . . 1375 1 3 . 1 1 2 2 TYR CA C 13 56.2 . . 1 . . . . . . . . 1375 1 4 . 1 1 2 2 TYR CB C 13 37.2 . . 1 . . . . . . . . 1375 1 5 . 1 1 3 3 ARG CA C 13 56.2 . . 1 . . . . . . . . 1375 1 6 . 1 1 3 3 ARG CD C 13 42.1 . . 1 . . . . . . . . 1375 1 7 . 1 1 4 4 PRO CA C 13 61.2 . . 1 . . . . . . . . 1375 1 8 . 1 1 4 4 PRO CD C 13 48.3 . . 1 . . . . . . . . 1375 1 9 . 1 1 5 5 LEU CA C 13 53.8 . . 1 . . . . . . . . 1375 1 10 . 1 1 5 5 LEU CD1 C 13 24 . . 2 . . . . . . . . 1375 1 11 . 1 1 5 5 LEU CD2 C 13 24.4 . . 2 . . . . . . . . 1375 1 12 . 1 1 6 6 CYS CA C 13 53 . . 1 . . . . . . . . 1375 1 13 . 1 1 8 8 SER CA C 13 59.4 . . 1 . . . . . . . . 1375 1 14 . 1 1 8 8 SER CB C 13 60.6 . . 1 . . . . . . . . 1375 1 15 . 1 1 9 9 ASP CA C 13 51.7 . . 1 . . . . . . . . 1375 1 16 . 1 1 10 10 ASN CA C 13 53.3 . . 1 . . . . . . . . 1375 1 17 . 1 1 10 10 ASN CB C 13 36.3 . . 1 . . . . . . . . 1375 1 18 . 1 1 11 11 LYS CA C 13 54.2 . . 1 . . . . . . . . 1375 1 19 . 1 1 11 11 LYS CE C 13 40.7 . . 1 . . . . . . . . 1375 1 20 . 1 1 12 12 THR CA C 13 61.1 . . 1 . . . . . . . . 1375 1 21 . 1 1 12 12 THR CB C 13 67.6 . . 1 . . . . . . . . 1375 1 22 . 1 1 12 12 THR CG2 C 13 22 . . 1 . . . . . . . . 1375 1 23 . 1 1 14 14 GLY CA C 13 45.8 . . 1 . . . . . . . . 1375 1 24 . 1 1 15 15 ASN CA C 13 50.4 . . 1 . . . . . . . . 1375 1 25 . 1 1 16 16 LYS CA C 13 58.7 . . 1 . . . . . . . . 1375 1 26 . 1 1 16 16 LYS CE C 13 40.9 . . 1 . . . . . . . . 1375 1 27 . 1 1 20 20 CYS CA C 13 54 . . 1 . . . . . . . . 1375 1 28 . 1 1 21 21 ASN CA C 13 54.3 . . 1 . . . . . . . . 1375 1 29 . 1 1 22 22 ALA CA C 13 53.6 . . 1 . . . . . . . . 1375 1 30 . 1 1 22 22 ALA CB C 13 16.9 . . 1 . . . . . . . . 1375 1 31 . 1 1 23 23 VAL CA C 13 65.3 . . 1 . . . . . . . . 1375 1 32 . 1 1 23 23 VAL CG1 C 13 19.4 . . 2 . . . . . . . . 1375 1 33 . 1 1 23 23 VAL CG2 C 13 21 . . 2 . . . . . . . . 1375 1 34 . 1 1 24 24 VAL CA C 13 64.5 . . 1 . . . . . . . . 1375 1 35 . 1 1 24 24 VAL CG1 C 13 19.8 . . 1 . . . . . . . . 1375 1 36 . 1 1 24 24 VAL CG2 C 13 19.8 . . 1 . . . . . . . . 1375 1 37 . 1 1 25 25 GLU CA C 13 56.1 . . 1 . . . . . . . . 1375 1 38 . 1 1 25 25 GLU CG C 13 31.8 . . 1 . . . . . . . . 1375 1 39 . 1 1 26 26 SER CA C 13 57.6 . . 1 . . . . . . . . 1375 1 40 . 1 1 26 26 SER CB C 13 63 . . 1 . . . . . . . . 1375 1 41 . 1 1 27 27 ASN CA C 13 52.8 . . 1 . . . . . . . . 1375 1 42 . 1 1 27 27 ASN CB C 13 35.7 . . 1 . . . . . . . . 1375 1 43 . 1 1 28 28 GLY CA C 13 44.2 . . 1 . . . . . . . . 1375 1 44 . 1 1 29 29 THR CA C 13 61.7 . . 1 . . . . . . . . 1375 1 45 . 1 1 29 29 THR CB C 13 68.4 . . 1 . . . . . . . . 1375 1 46 . 1 1 29 29 THR CG2 C 13 19.9 . . 1 . . . . . . . . 1375 1 47 . 1 1 30 30 LEU CA C 13 53.6 . . 1 . . . . . . . . 1375 1 48 . 1 1 30 30 LEU CD1 C 13 21.7 . . 2 . . . . . . . . 1375 1 49 . 1 1 30 30 LEU CD2 C 13 24.7 . . 2 . . . . . . . . 1375 1 50 . 1 1 31 31 THR CA C 13 57.7 . . 1 . . . . . . . . 1375 1 51 . 1 1 31 31 THR CB C 13 70.2 . . 1 . . . . . . . . 1375 1 52 . 1 1 31 31 THR CG2 C 13 19.9 . . 1 . . . . . . . . 1375 1 53 . 1 1 32 32 LEU CA C 13 58.6 . . 1 . . . . . . . . 1375 1 54 . 1 1 32 32 LEU CD1 C 13 22.9 . . 2 . . . . . . . . 1375 1 55 . 1 1 32 32 LEU CD2 C 13 24.6 . . 2 . . . . . . . . 1375 1 56 . 1 1 33 33 SER CA C 13 58.7 . . 1 . . . . . . . . 1375 1 57 . 1 1 33 33 SER CB C 13 61.9 . . 1 . . . . . . . . 1375 1 58 . 1 1 34 34 HIS CA C 13 53.2 . . 1 . . . . . . . . 1375 1 59 . 1 1 35 35 PHE CA C 13 58.9 . . 1 . . . . . . . . 1375 1 60 . 1 1 35 35 PHE CB C 13 38.2 . . 1 . . . . . . . . 1375 1 61 . 1 1 36 36 GLY CA C 13 42.8 . . 1 . . . . . . . . 1375 1 62 . 1 1 37 37 LYS CA C 13 54.7 . . 1 . . . . . . . . 1375 1 63 . 1 1 37 37 LYS CE C 13 40.3 . . 1 . . . . . . . . 1375 1 64 . 1 1 38 38 CYS CA C 13 53.3 . . 1 . . . . . . . . 1375 1 stop_ save_