################################### # 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 507 _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 . 507 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 LEU CA C 13 53 . . 1 . . . . . . . . 507 1 2 . 1 1 1 1 LEU CD1 C 13 23 . . 2 . . . . . . . . 507 1 3 . 1 1 1 1 LEU CD2 C 13 22.5 . . 2 . . . . . . . . 507 1 4 . 1 1 2 2 ALA CA C 13 50.8 . . 1 . . . . . . . . 507 1 5 . 1 1 2 2 ALA CB C 13 17.9 . . 1 . . . . . . . . 507 1 6 . 1 1 3 3 ALA CA C 13 50.9 . . 1 . . . . . . . . 507 1 7 . 1 1 3 3 ALA CB C 13 17.9 . . 1 . . . . . . . . 507 1 8 . 1 1 4 4 VAL CA C 13 60.7 . . 1 . . . . . . . . 507 1 9 . 1 1 4 4 VAL CG1 C 13 18.8 . . 2 . . . . . . . . 507 1 10 . 1 1 4 4 VAL CG2 C 13 20.1 . . 2 . . . . . . . . 507 1 11 . 1 1 5 5 SER CA C 13 56.2 . . 1 . . . . . . . . 507 1 12 . 1 1 5 5 SER CB C 13 63 . . 1 . . . . . . . . 507 1 13 . 1 1 6 6 VAL CA C 13 60 . . 1 . . . . . . . . 507 1 14 . 1 1 6 6 VAL CG1 C 13 20.2 . . 2 . . . . . . . . 507 1 15 . 1 1 6 6 VAL CG2 C 13 20.7 . . 2 . . . . . . . . 507 1 16 . 1 1 7 7 ASP CA C 13 51.8 . . 1 . . . . . . . . 507 1 17 . 1 1 7 7 ASP CB C 13 39.3 . . 1 . . . . . . . . 507 1 18 . 1 1 8 8 CYS CA C 13 50.3 . . 1 . . . . . . . . 507 1 19 . 1 1 9 9 SER CA C 13 59.5 . . 1 . . . . . . . . 507 1 20 . 1 1 9 9 SER CB C 13 61.7 . . 1 . . . . . . . . 507 1 21 . 1 1 10 10 GLU CA C 13 54.7 . . 1 . . . . . . . . 507 1 22 . 1 1 10 10 GLU CG C 13 32.7 . . 1 . . . . . . . . 507 1 23 . 1 1 11 11 TYR CA C 13 56.2 . . 1 . . . . . . . . 507 1 24 . 1 1 12 12 PRO CA C 13 60.7 . . 1 . . . . . . . . 507 1 25 . 1 1 12 12 PRO CD C 13 50.1 . . 1 . . . . . . . . 507 1 26 . 1 1 13 13 LYS CA C 13 51.9 . . 1 . . . . . . . . 507 1 27 . 1 1 13 13 LYS CE C 13 40.3 . . 1 . . . . . . . . 507 1 28 . 1 1 14 14 PRO CA C 13 62.7 . . 1 . . . . . . . . 507 1 29 . 1 1 14 14 PRO CD C 13 49.3 . . 1 . . . . . . . . 507 1 30 . 1 1 15 15 ALA CA C 13 49.7 . . 1 . . . . . . . . 507 1 31 . 1 1 15 15 ALA CB C 13 19.7 . . 1 . . . . . . . . 507 1 32 . 1 1 16 16 CYS CA C 13 50.6 . . 1 . . . . . . . . 507 1 33 . 1 1 16 16 CYS CB C 13 38.7 . . 1 . . . . . . . . 507 1 34 . 1 1 17 17 THR CA C 13 60 . . 1 . . . . . . . . 507 1 35 . 1 1 17 17 THR CB C 13 68 . . 1 . . . . . . . . 507 1 36 . 1 1 17 17 THR CG2 C 13 20.1 . . 1 . . . . . . . . 507 1 37 . 1 1 18 18 LEU CA C 13 52.1 . . 1 . . . . . . . . 507 1 38 . 1 1 18 18 LEU CD1 C 13 21.5 . . 2 . . . . . . . . 507 1 39 . 1 1 18 18 LEU CD2 C 13 23.7 . . 2 . . . . . . . . 507 1 40 . 1 1 19 19 GLU CA C 13 55.8 . . 1 . . . . . . . . 507 1 41 . 1 1 19 19 GLU CG C 13 33.3 . . 1 . . . . . . . . 507 1 42 . 1 1 20 20 TYR CA C 13 55.8 . . 1 . . . . . . . . 507 1 43 . 1 1 20 20 TYR CB C 13 37.3 . . 1 . . . . . . . . 507 1 44 . 1 1 21 21 ARG CA C 13 56.4 . . 1 . . . . . . . . 507 1 45 . 1 1 21 21 ARG CD C 13 42 . . 1 . . . . . . . . 507 1 46 . 1 1 22 22 PRO CA C 13 61.7 . . 1 . . . . . . . . 507 1 47 . 1 1 22 22 PRO CD C 13 48.1 . . 1 . . . . . . . . 507 1 48 . 1 1 23 23 LEU CA C 13 53.8 . . 1 . . . . . . . . 507 1 49 . 1 1 23 23 LEU CD1 C 13 24.2 . . 2 . . . . . . . . 507 1 50 . 1 1 23 23 LEU CD2 C 13 24.4 . . 2 . . . . . . . . 507 1 51 . 1 1 24 24 CYS CA C 13 53.1 . . 1 . . . . . . . . 507 1 52 . 1 1 24 24 CYS CB C 13 37.3 . . 1 . . . . . . . . 507 1 53 . 1 1 26 26 SER CA C 13 59.5 . . 1 . . . . . . . . 507 1 54 . 1 1 26 26 SER CB C 13 60.7 . . 1 . . . . . . . . 507 1 55 . 1 1 27 27 ASP CA C 13 51.7 . . 1 . . . . . . . . 507 1 56 . 1 1 27 27 ASP CB C 13 38.2 . . 1 . . . . . . . . 507 1 57 . 1 1 28 28 ASN CA C 13 53.3 . . 1 . . . . . . . . 507 1 58 . 1 1 28 28 ASN CB C 13 36.3 . . 1 . . . . . . . . 507 1 59 . 1 1 29 29 LYS CE C 13 40.7 . . 1 . . . . . . . . 507 1 60 . 1 1 30 30 THR CA C 13 61.2 . . 1 . . . . . . . . 507 1 61 . 1 1 30 30 THR CB C 13 67.6 . . 1 . . . . . . . . 507 1 62 . 1 1 30 30 THR CG2 C 13 22.2 . . 1 . . . . . . . . 507 1 63 . 1 1 32 32 GLY CA C 13 46.4 . . 1 . . . . . . . . 507 1 64 . 1 1 33 33 ASN CA C 13 50.6 . . 1 . . . . . . . . 507 1 65 . 1 1 33 33 ASN CB C 13 37.5 . . 1 . . . . . . . . 507 1 66 . 1 1 34 34 LYS CA C 13 58.7 . . 1 . . . . . . . . 507 1 67 . 1 1 34 34 LYS CE C 13 40.9 . . 1 . . . . . . . . 507 1 68 . 1 1 35 35 CYS CB C 13 35.2 . . 1 . . . . . . . . 507 1 69 . 1 1 36 36 ASN CB C 13 39.2 . . 1 . . . . . . . . 507 1 70 . 1 1 37 37 PHE CA C 13 59.7 . . 1 . . . . . . . . 507 1 71 . 1 1 37 37 PHE CB C 13 39.1 . . 1 . . . . . . . . 507 1 72 . 1 1 38 38 CYS CA C 13 54.1 . . 1 . . . . . . . . 507 1 73 . 1 1 39 39 ASN CA C 13 54.3 . . 1 . . . . . . . . 507 1 74 . 1 1 40 40 ALA CA C 13 53.4 . . 1 . . . . . . . . 507 1 75 . 1 1 40 40 ALA CB C 13 17.1 . . 1 . . . . . . . . 507 1 76 . 1 1 41 41 VAL CA C 13 65.4 . . 1 . . . . . . . . 507 1 77 . 1 1 41 41 VAL CG1 C 13 19.4 . . 2 . . . . . . . . 507 1 78 . 1 1 41 41 VAL CG2 C 13 21.1 . . 2 . . . . . . . . 507 1 79 . 1 1 42 42 VAL CA C 13 64.4 . . 1 . . . . . . . . 507 1 80 . 1 1 42 42 VAL CG1 C 13 19.4 . . 2 . . . . . . . . 507 1 81 . 1 1 42 42 VAL CG2 C 13 20.1 . . 2 . . . . . . . . 507 1 82 . 1 1 43 43 GLU CA C 13 55.8 . . 1 . . . . . . . . 507 1 83 . 1 1 43 43 GLU CG C 13 31.6 . . 1 . . . . . . . . 507 1 84 . 1 1 44 44 SER CA C 13 57.7 . . 1 . . . . . . . . 507 1 85 . 1 1 44 44 SER CB C 13 62.9 . . 1 . . . . . . . . 507 1 86 . 1 1 45 45 ASN CA C 13 52.7 . . 1 . . . . . . . . 507 1 87 . 1 1 45 45 ASN CB C 13 35.7 . . 1 . . . . . . . . 507 1 88 . 1 1 46 46 GLY CA C 13 44.2 . . 1 . . . . . . . . 507 1 89 . 1 1 47 47 THR CA C 13 61.7 . . 1 . . . . . . . . 507 1 90 . 1 1 47 47 THR CB C 13 68.4 . . 1 . . . . . . . . 507 1 91 . 1 1 47 47 THR CG2 C 13 20 . . 1 . . . . . . . . 507 1 92 . 1 1 48 48 LEU CA C 13 53.7 . . 1 . . . . . . . . 507 1 93 . 1 1 48 48 LEU CD1 C 13 21.5 . . 2 . . . . . . . . 507 1 94 . 1 1 48 48 LEU CD2 C 13 24.6 . . 2 . . . . . . . . 507 1 95 . 1 1 49 49 THR CA C 13 57.8 . . 1 . . . . . . . . 507 1 96 . 1 1 49 49 THR CB C 13 70.2 . . 1 . . . . . . . . 507 1 97 . 1 1 49 49 THR CG2 C 13 19.8 . . 1 . . . . . . . . 507 1 98 . 1 1 50 50 LEU CA C 13 53.4 . . 1 . . . . . . . . 507 1 99 . 1 1 50 50 LEU CD1 C 13 22.8 . . 2 . . . . . . . . 507 1 100 . 1 1 50 50 LEU CD2 C 13 24.5 . . 2 . . . . . . . . 507 1 101 . 1 1 51 51 SER CA C 13 58.7 . . 1 . . . . . . . . 507 1 102 . 1 1 51 51 SER CB C 13 61.9 . . 1 . . . . . . . . 507 1 103 . 1 1 52 52 HIS CA C 13 53.2 . . 1 . . . . . . . . 507 1 104 . 1 1 53 53 PHE CA C 13 59 . . 1 . . . . . . . . 507 1 105 . 1 1 53 53 PHE CB C 13 38.2 . . 1 . . . . . . . . 507 1 106 . 1 1 54 54 GLY CA C 13 42.8 . . 1 . . . . . . . . 507 1 107 . 1 1 55 55 LYS CA C 13 54.6 . . 1 . . . . . . . . 507 1 108 . 1 1 55 55 LYS CE C 13 40.3 . . 1 . . . . . . . . 507 1 109 . 1 1 56 56 CYS CA C 13 53.3 . . 1 . . . . . . . . 507 1 110 . 1 1 56 56 CYS CB C 13 36.6 . . 1 . . . . . . . . 507 1 stop_ save_