################################### # 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 497 _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 . 497 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 8 8 HIS CA C 13 53.4 . . 1 . . . . . . . . 497 1 2 . 1 1 8 8 HIS CB C 13 29.5 . . 1 . . . . . . . . 497 1 3 . 1 1 9 9 LYS CA C 13 54.5 . . 1 . . . . . . . . 497 1 4 . 1 1 10 10 GLU CA C 13 51.8 . . 1 . . . . . . . . 497 1 5 . 1 1 11 11 PRO CA C 13 61.7 . . 1 . . . . . . . . 497 1 6 . 1 1 11 11 PRO CD C 13 49.2 . . 1 . . . . . . . . 497 1 7 . 1 1 12 12 ALA CA C 13 49.9 . . 1 . . . . . . . . 497 1 8 . 1 1 12 12 ALA CB C 13 17.9 . . 1 . . . . . . . . 497 1 9 . 1 1 13 13 THR CA C 13 58.9 . . 1 . . . . . . . . 497 1 10 . 1 1 13 13 THR CB C 13 70 . . 1 . . . . . . . . 497 1 11 . 1 1 13 13 THR CG2 C 13 20.7 . . 1 . . . . . . . . 497 1 12 . 1 1 14 14 LEU CA C 13 55.1 . . 1 . . . . . . . . 497 1 13 . 1 1 15 15 ILE CA C 13 62.5 . . 1 . . . . . . . . 497 1 14 . 1 1 15 15 ILE CG2 C 13 15.3 . . 1 . . . . . . . . 497 1 15 . 1 1 15 15 ILE CD1 C 13 12.7 . . 1 . . . . . . . . 497 1 16 . 1 1 16 16 LYS CA C 13 54.9 . . 1 . . . . . . . . 497 1 17 . 1 1 17 17 ALA CA C 13 50.7 . . 1 . . . . . . . . 497 1 18 . 1 1 17 17 ALA CB C 13 16.7 . . 1 . . . . . . . . 497 1 19 . 1 1 18 18 ILE CA C 13 61.7 . . 1 . . . . . . . . 497 1 20 . 1 1 18 18 ILE CG2 C 13 15.2 . . 1 . . . . . . . . 497 1 21 . 1 1 18 18 ILE CD1 C 13 11.7 . . 1 . . . . . . . . 497 1 22 . 1 1 22 22 THR CA C 13 60.1 . . 1 . . . . . . . . 497 1 23 . 1 1 22 22 THR CB C 13 71.1 . . 1 . . . . . . . . 497 1 24 . 1 1 22 22 THR CG2 C 13 20.8 . . 1 . . . . . . . . 497 1 25 . 1 1 24 24 LYS CA C 13 54.5 . . 1 . . . . . . . . 497 1 26 . 1 1 25 25 LEU CA C 13 52.9 . . 1 . . . . . . . . 497 1 27 . 1 1 26 26 MET CA C 13 53.4 . . 1 . . . . . . . . 497 1 28 . 1 1 26 26 MET CB C 13 30.7 . . 1 . . . . . . . . 497 1 29 . 1 1 26 26 MET CG C 13 30.2 . . 1 . . . . . . . . 497 1 30 . 1 1 26 26 MET CE C 13 15.4 . . 1 . . . . . . . . 497 1 31 . 1 1 27 27 TYR CA C 13 55.2 . . 1 . . . . . . . . 497 1 32 . 1 1 27 27 TYR CB C 13 40.2 . . 1 . . . . . . . . 497 1 33 . 1 1 28 28 LYS CA C 13 55.7 . . 1 . . . . . . . . 497 1 34 . 1 1 29 29 GLY CA C 13 43.9 . . 1 . . . . . . . . 497 1 35 . 1 1 30 30 GLN CA C 13 50.7 . . 1 . . . . . . . . 497 1 36 . 1 1 31 31 PRO CA C 13 61.1 . . 1 . . . . . . . . 497 1 37 . 1 1 31 31 PRO CD C 13 49.3 . . 1 . . . . . . . . 497 1 38 . 1 1 32 32 MET CA C 13 54.3 . . 1 . . . . . . . . 497 1 39 . 1 1 32 32 MET CB C 13 35.6 . . 1 . . . . . . . . 497 1 40 . 1 1 32 32 MET CG C 13 30.5 . . 1 . . . . . . . . 497 1 41 . 1 1 32 32 MET CE C 13 15.3 . . 1 . . . . . . . . 497 1 42 . 1 1 33 33 THR CA C 13 62.3 . . 1 . . . . . . . . 497 1 43 . 1 1 33 33 THR CB C 13 66.7 . . 1 . . . . . . . . 497 1 44 . 1 1 33 33 THR CG2 C 13 21.3 . . 1 . . . . . . . . 497 1 45 . 1 1 34 34 PHE CA C 13 55.8 . . 1 . . . . . . . . 497 1 46 . 1 1 34 34 PHE CB C 13 40.8 . . 1 . . . . . . . . 497 1 47 . 1 1 35 35 ARG CA C 13 50.5 . . 1 . . . . . . . . 497 1 48 . 1 1 39 39 VAL CA C 13 55.9 . . 1 . . . . . . . . 497 1 49 . 1 1 41 41 THR CA C 13 56.9 . . 1 . . . . . . . . 497 1 50 . 1 1 41 41 THR CB C 13 66.6 . . 1 . . . . . . . . 497 1 51 . 1 1 41 41 THR CG2 C 13 21 . . 1 . . . . . . . . 497 1 52 . 1 1 42 42 PRO CD C 13 49.5 . . 1 . . . . . . . . 497 1 53 . 1 1 44 44 THR CA C 13 60.8 . . 1 . . . . . . . . 497 1 54 . 1 1 44 44 THR CB C 13 67.6 . . 1 . . . . . . . . 497 1 55 . 1 1 44 44 THR CG2 C 13 20.8 . . 1 . . . . . . . . 497 1 56 . 1 1 46 46 HIS CA C 13 52.8 . . 1 . . . . . . . . 497 1 57 . 1 1 46 46 HIS CB C 13 29 . . 1 . . . . . . . . 497 1 58 . 1 1 50 50 GLY CA C 13 44 . . 1 . . . . . . . . 497 1 59 . 1 1 54 54 TYR CA C 13 54.7 . . 1 . . . . . . . . 497 1 60 . 1 1 54 54 TYR CB C 13 37.1 . . 1 . . . . . . . . 497 1 61 . 1 1 55 55 GLY CA C 13 46.9 . . 1 . . . . . . . . 497 1 62 . 1 1 56 56 PRO CD C 13 48.1 . . 1 . . . . . . . . 497 1 63 . 1 1 58 58 ALA CA C 13 54.1 . . 1 . . . . . . . . 497 1 64 . 1 1 58 58 ALA CB C 13 16.8 . . 1 . . . . . . . . 497 1 65 . 1 1 59 59 SER CB C 13 64.4 . . 1 . . . . . . . . 497 1 66 . 1 1 60 60 ALA CA C 13 53.4 . . 1 . . . . . . . . 497 1 67 . 1 1 60 60 ALA CB C 13 16.7 . . 1 . . . . . . . . 497 1 68 . 1 1 61 61 PHE CA C 13 60.1 . . 1 . . . . . . . . 497 1 69 . 1 1 61 61 PHE CB C 13 38.3 . . 1 . . . . . . . . 497 1 70 . 1 1 62 62 THR CA C 13 66.1 . . 1 . . . . . . . . 497 1 71 . 1 1 62 62 THR CB C 13 66.5 . . 1 . . . . . . . . 497 1 72 . 1 1 62 62 THR CG2 C 13 20.7 . . 1 . . . . . . . . 497 1 73 . 1 1 63 63 LYS CA C 13 58.9 . . 1 . . . . . . . . 497 1 74 . 1 1 64 64 LYS CA C 13 57.8 . . 1 . . . . . . . . 497 1 75 . 1 1 65 65 MET CA C 13 58.1 . . 1 . . . . . . . . 497 1 76 . 1 1 65 65 MET CB C 13 31.5 . . 1 . . . . . . . . 497 1 77 . 1 1 65 65 MET CG C 13 31.1 . . 1 . . . . . . . . 497 1 78 . 1 1 65 65 MET CE C 13 16.3 . . 1 . . . . . . . . 497 1 79 . 1 1 69 69 ALA CA C 13 49.8 . . 1 . . . . . . . . 497 1 80 . 1 1 69 69 ALA CB C 13 17.8 . . 1 . . . . . . . . 497 1 81 . 1 1 70 70 LYS CA C 13 56.3 . . 1 . . . . . . . . 497 1 82 . 1 1 71 71 LYS CA C 13 53.9 . . 1 . . . . . . . . 497 1 83 . 1 1 72 72 ILE CA C 13 57.2 . . 1 . . . . . . . . 497 1 84 . 1 1 72 72 ILE CG2 C 13 16 . . 1 . . . . . . . . 497 1 85 . 1 1 72 72 ILE CD1 C 13 11.4 . . 1 . . . . . . . . 497 1 86 . 1 1 73 73 GLU CA C 13 52.2 . . 1 . . . . . . . . 497 1 87 . 1 1 74 74 VAL CA C 13 58 . . 1 . . . . . . . . 497 1 88 . 1 1 74 74 VAL CG1 C 13 18.8 . . 2 . . . . . . . . 497 1 89 . 1 1 74 74 VAL CG2 C 13 20.1 . . 2 . . . . . . . . 497 1 90 . 1 1 75 75 GLU CA C 13 52.9 . . 1 . . . . . . . . 497 1 91 . 1 1 76 76 PHE CA C 13 58 . . 1 . . . . . . . . 497 1 92 . 1 1 76 76 PHE CB C 13 38.2 . . 1 . . . . . . . . 497 1 93 . 1 1 78 78 LYS CA C 13 56.4 . . 1 . . . . . . . . 497 1 94 . 1 1 79 79 GLY CA C 13 43.1 . . 1 . . . . . . . . 497 1 95 . 1 1 81 81 ARG CA C 13 55.6 . . 1 . . . . . . . . 497 1 96 . 1 1 82 82 THR CA C 13 56.8 . . 1 . . . . . . . . 497 1 97 . 1 1 82 82 THR CB C 13 71.1 . . 1 . . . . . . . . 497 1 98 . 1 1 82 82 THR CG2 C 13 19.9 . . 1 . . . . . . . . 497 1 99 . 1 1 85 85 TYR CA C 13 55.9 . . 1 . . . . . . . . 497 1 100 . 1 1 85 85 TYR CB C 13 36.7 . . 1 . . . . . . . . 497 1 101 . 1 1 86 86 GLY CA C 13 43.8 . . 1 . . . . . . . . 497 1 102 . 1 1 87 87 ARG CA C 13 53.7 . . 1 . . . . . . . . 497 1 103 . 1 1 88 88 GLY CA C 13 43.4 . . 1 . . . . . . . . 497 1 104 . 1 1 90 90 ALA CA C 13 49.1 . . 1 . . . . . . . . 497 1 105 . 1 1 90 90 ALA CB C 13 20.2 . . 1 . . . . . . . . 497 1 106 . 1 1 91 91 TYR CA C 13 56.2 . . 1 . . . . . . . . 497 1 107 . 1 1 91 91 TYR CB C 13 36.2 . . 1 . . . . . . . . 497 1 108 . 1 1 92 92 ILE CA C 13 57.2 . . 1 . . . . . . . . 497 1 109 . 1 1 92 92 ILE CG2 C 13 15.1 . . 1 . . . . . . . . 497 1 110 . 1 1 92 92 ILE CD1 C 13 10.7 . . 1 . . . . . . . . 497 1 111 . 1 1 93 93 TYR CA C 13 54.7 . . 1 . . . . . . . . 497 1 112 . 1 1 93 93 TYR CB C 13 36.2 . . 1 . . . . . . . . 497 1 113 . 1 1 94 94 ALA CA C 13 48.2 . . 1 . . . . . . . . 497 1 114 . 1 1 94 94 ALA CB C 13 18.5 . . 1 . . . . . . . . 497 1 115 . 1 1 96 96 GLY CA C 13 43.7 . . 1 . . . . . . . . 497 1 116 . 1 1 97 97 LYS CA C 13 52.7 . . 1 . . . . . . . . 497 1 117 . 1 1 98 98 MET CA C 13 54.8 . . 1 . . . . . . . . 497 1 118 . 1 1 98 98 MET CB C 13 32.9 . . 1 . . . . . . . . 497 1 119 . 1 1 98 98 MET CG C 13 27.3 . . 1 . . . . . . . . 497 1 120 . 1 1 98 98 MET CE C 13 13 . . 1 . . . . . . . . 497 1 121 . 1 1 99 99 VAL CA C 13 61.1 . . 1 . . . . . . . . 497 1 122 . 1 1 99 99 VAL CG1 C 13 20.3 . . 2 . . . . . . . . 497 1 123 . 1 1 99 99 VAL CG2 C 13 21.2 . . 2 . . . . . . . . 497 1 124 . 1 1 101 101 GLU CA C 13 58 . . 1 . . . . . . . . 497 1 125 . 1 1 102 102 ALA CA C 13 53.7 . . 1 . . . . . . . . 497 1 126 . 1 1 102 102 ALA CB C 13 16.7 . . 1 . . . . . . . . 497 1 127 . 1 1 103 103 LEU CA C 13 56.3 . . 1 . . . . . . . . 497 1 128 . 1 1 105 105 ARG CA C 13 58.8 . . 1 . . . . . . . . 497 1 129 . 1 1 107 107 GLY CA C 13 44.9 . . 1 . . . . . . . . 497 1 130 . 1 1 109 109 ALA CA C 13 47.9 . . 1 . . . . . . . . 497 1 131 . 1 1 109 109 ALA CB C 13 20 . . 1 . . . . . . . . 497 1 132 . 1 1 110 110 LYS CA C 13 52.2 . . 1 . . . . . . . . 497 1 133 . 1 1 111 111 VAL CA C 13 61.6 . . 1 . . . . . . . . 497 1 134 . 1 1 112 112 ALA CA C 13 49.4 . . 1 . . . . . . . . 497 1 135 . 1 1 112 112 ALA CB C 13 18.6 . . 1 . . . . . . . . 497 1 136 . 1 1 113 113 TYR CA C 13 55.9 . . 1 . . . . . . . . 497 1 137 . 1 1 114 114 VAL CA C 13 61 . . 1 . . . . . . . . 497 1 138 . 1 1 114 114 VAL CG1 C 13 17.7 . . 2 . . . . . . . . 497 1 139 . 1 1 114 114 VAL CG2 C 13 18.6 . . 2 . . . . . . . . 497 1 140 . 1 1 115 115 TYR CA C 13 53.3 . . 1 . . . . . . . . 497 1 141 . 1 1 115 115 TYR CB C 13 36.8 . . 1 . . . . . . . . 497 1 142 . 1 1 116 116 LYS CA C 13 54.5 . . 1 . . . . . . . . 497 1 143 . 1 1 119 119 ASN CA C 13 50.7 . . 1 . . . . . . . . 497 1 144 . 1 1 120 120 THR CA C 13 62.3 . . 1 . . . . . . . . 497 1 145 . 1 1 120 120 THR CB C 13 65.1 . . 1 . . . . . . . . 497 1 146 . 1 1 120 120 THR CG2 C 13 20.1 . . 1 . . . . . . . . 497 1 147 . 1 1 121 121 HIS CA C 13 51.9 . . 1 . . . . . . . . 497 1 148 . 1 1 121 121 HIS CB C 13 27.2 . . 1 . . . . . . . . 497 1 149 . 1 1 126 126 ARG CA C 13 58.2 . . 1 . . . . . . . . 497 1 150 . 1 1 127 127 LYS CA C 13 58.4 . . 1 . . . . . . . . 497 1 151 . 1 1 130 130 ALA CA C 13 53.4 . . 1 . . . . . . . . 497 1 152 . 1 1 130 130 ALA CB C 13 16.1 . . 1 . . . . . . . . 497 1 153 . 1 1 132 132 ALA CA C 13 54.1 . . 1 . . . . . . . . 497 1 154 . 1 1 132 132 ALA CB C 13 17.1 . . 1 . . . . . . . . 497 1 155 . 1 1 133 133 LYS CA C 13 58.1 . . 1 . . . . . . . . 497 1 156 . 1 1 134 134 LYS CA C 13 57.7 . . 1 . . . . . . . . 497 1 157 . 1 1 136 136 LYS CA C 13 55.1 . . 1 . . . . . . . . 497 1 158 . 1 1 139 139 ILE CA C 13 64.1 . . 1 . . . . . . . . 497 1 159 . 1 1 139 139 ILE CG2 C 13 13.6 . . 1 . . . . . . . . 497 1 160 . 1 1 139 139 ILE CD1 C 13 11.8 . . 1 . . . . . . . . 497 1 161 . 1 1 140 140 TRP CA C 13 53.5 . . 1 . . . . . . . . 497 1 162 . 1 1 140 140 TRP CB C 13 28.5 . . 1 . . . . . . . . 497 1 163 . 1 1 141 141 SER CB C 13 67.3 . . 1 . . . . . . . . 497 1 stop_ save_