################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11567 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 11567 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11567 1 3 '3D CBCANH' 1 $sample_1 isotropic 11567 1 4 '3D HNCO' 1 $sample_1 isotropic 11567 1 5 '3D HN(CA)CO' 1 $sample_1 isotropic 11567 1 6 '3D HNCA' 1 $sample_1 isotropic 11567 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 11567 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 5 5 ARG H H 1 8.523 0.03 . . . . . . 129 ARG H . 11567 1 2 . 1 1 5 5 ARG CA C 13 55.850 0.12 . . . . . . 129 ARG CA . 11567 1 3 . 1 1 5 5 ARG CB C 13 30.884 0.12 . . . . . . 129 ARG CB . 11567 1 4 . 1 1 5 5 ARG N N 15 123.176 0.15 . . . . . . 129 ARG N . 11567 1 5 . 1 1 6 6 ALA H H 1 8.458 0.03 . . . . . . 130 ALA H . 11567 1 6 . 1 1 6 6 ALA CA C 13 52.461 0.12 . . . . . . 130 ALA CA . 11567 1 7 . 1 1 6 6 ALA CB C 13 19.055 0.12 . . . . . . 130 ALA CB . 11567 1 8 . 1 1 6 6 ALA N N 15 125.806 0.15 . . . . . . 130 ALA N . 11567 1 9 . 1 1 7 7 ARG H H 1 8.514 0.03 . . . . . . 131 ARG H . 11567 1 10 . 1 1 7 7 ARG CA C 13 55.944 0.12 . . . . . . 131 ARG CA . 11567 1 11 . 1 1 7 7 ARG CB C 13 30.869 0.12 . . . . . . 131 ARG CB . 11567 1 12 . 1 1 7 7 ARG N N 15 121.003 0.15 . . . . . . 131 ARG N . 11567 1 13 . 1 1 8 8 THR H H 1 8.281 0.03 . . . . . . 132 THR H . 11567 1 14 . 1 1 8 8 THR CA C 13 62.382 0.12 . . . . . . 132 THR CA . 11567 1 15 . 1 1 8 8 THR CB C 13 69.885 0.12 . . . . . . 132 THR CB . 11567 1 16 . 1 1 8 8 THR N N 15 115.818 0.15 . . . . . . 132 THR N . 11567 1 17 . 1 1 9 9 GLU H H 1 8.706 0.03 . . . . . . 133 GLU H . 11567 1 18 . 1 1 9 9 GLU CA C 13 57.293 0.12 . . . . . . 133 GLU CA . 11567 1 19 . 1 1 9 9 GLU CB C 13 29.987 0.12 . . . . . . 133 GLU CB . 11567 1 20 . 1 1 9 9 GLU N N 15 122.429 0.15 . . . . . . 133 GLU N . 11567 1 21 . 1 1 10 10 ASP H H 1 8.303 0.03 . . . . . . 134 ASP H . 11567 1 22 . 1 1 10 10 ASP CA C 13 54.927 0.12 . . . . . . 134 ASP CA . 11567 1 23 . 1 1 10 10 ASP CB C 13 40.886 0.12 . . . . . . 134 ASP CB . 11567 1 24 . 1 1 10 10 ASP N N 15 120.932 0.15 . . . . . . 134 ASP N . 11567 1 25 . 1 1 11 11 TYR H H 1 8.080 0.03 . . . . . . 135 TYR H . 11567 1 26 . 1 1 11 11 TYR CA C 13 59.225 0.12 . . . . . . 135 TYR CA . 11567 1 27 . 1 1 11 11 TYR CB C 13 38.354 0.12 . . . . . . 135 TYR CB . 11567 1 28 . 1 1 11 11 TYR N N 15 120.670 0.15 . . . . . . 135 TYR N . 11567 1 29 . 1 1 12 12 LEU H H 1 7.980 0.03 . . . . . . 136 LEU H . 11567 1 30 . 1 1 12 12 LEU CA C 13 55.828 0.12 . . . . . . 136 LEU CA . 11567 1 31 . 1 1 12 12 LEU CB C 13 41.932 0.12 . . . . . . 136 LEU CB . 11567 1 32 . 1 1 12 12 LEU N N 15 121.358 0.15 . . . . . . 136 LEU N . 11567 1 33 . 1 1 13 13 LYS H H 1 7.957 0.03 . . . . . . 137 LYS H . 11567 1 34 . 1 1 13 13 LYS CA C 13 56.391 0.12 . . . . . . 137 LYS CA . 11567 1 35 . 1 1 13 13 LYS CB C 13 32.586 0.12 . . . . . . 137 LYS CB . 11567 1 36 . 1 1 13 13 LYS N N 15 120.395 0.15 . . . . . . 137 LYS N . 11567 1 37 . 1 1 14 14 ARG H H 1 7.999 0.03 . . . . . . 138 ARG H . 11567 1 38 . 1 1 14 14 ARG CA C 13 56.414 0.12 . . . . . . 138 ARG CA . 11567 1 39 . 1 1 14 14 ARG CB C 13 30.854 0.12 . . . . . . 138 ARG CB . 11567 1 40 . 1 1 14 14 ARG N N 15 120.701 0.15 . . . . . . 138 ARG N . 11567 1 41 . 1 1 15 15 LYS H H 1 8.366 0.03 . . . . . . 139 LYS H . 11567 1 42 . 1 1 15 15 LYS CA C 13 56.339 0.12 . . . . . . 139 LYS CA . 11567 1 43 . 1 1 15 15 LYS CB C 13 32.921 0.12 . . . . . . 139 LYS CB . 11567 1 44 . 1 1 15 15 LYS N N 15 123.047 0.15 . . . . . . 139 LYS N . 11567 1 45 . 1 1 16 16 ILE H H 1 8.283 0.03 . . . . . . 140 ILE H . 11567 1 46 . 1 1 16 16 ILE CA C 13 61.370 0.12 . . . . . . 140 ILE CA . 11567 1 47 . 1 1 16 16 ILE CB C 13 38.587 0.12 . . . . . . 140 ILE CB . 11567 1 48 . 1 1 16 16 ILE N N 15 123.208 0.15 . . . . . . 140 ILE N . 11567 1 49 . 1 1 17 17 ARG H H 1 7.994 0.03 . . . . . . 141 ARG H . 11567 1 50 . 1 1 17 17 ARG CA C 13 57.450 0.12 . . . . . . 141 ARG CA . 11567 1 51 . 1 1 17 17 ARG CB C 13 31.460 0.12 . . . . . . 141 ARG CB . 11567 1 52 . 1 1 17 17 ARG N N 15 129.640 0.15 . . . . . . 141 ARG N . 11567 1 53 . 1 1 20 20 PRO CA C 13 63.321 0.12 . . . . . . 144 PRO CA . 11567 1 54 . 1 1 20 20 PRO CB C 13 31.934 0.12 . . . . . . 144 PRO CB . 11567 1 55 . 1 1 21 21 GLU H H 1 8.723 0.03 . . . . . . 145 GLU H . 11567 1 56 . 1 1 21 21 GLU CA C 13 56.775 0.12 . . . . . . 145 GLU CA . 11567 1 57 . 1 1 21 21 GLU CB C 13 30.263 0.12 . . . . . . 145 GLU CB . 11567 1 58 . 1 1 21 21 GLU N N 15 121.841 0.15 . . . . . . 145 GLU N . 11567 1 59 . 1 1 22 22 ARG H H 1 8.511 0.03 . . . . . . 146 ARG H . 11567 1 60 . 1 1 22 22 ARG CA C 13 56.392 0.12 . . . . . . 146 ARG CA . 11567 1 61 . 1 1 22 22 ARG CB C 13 30.475 0.12 . . . . . . 146 ARG CB . 11567 1 62 . 1 1 22 22 ARG N N 15 122.054 0.15 . . . . . . 146 ARG N . 11567 1 63 . 1 1 23 23 SER H H 1 8.495 0.03 . . . . . . 147 SER H . 11567 1 64 . 1 1 23 23 SER CA C 13 58.880 0.12 . . . . . . 147 SER CA . 11567 1 65 . 1 1 23 23 SER CB C 13 63.416 0.12 . . . . . . 147 SER CB . 11567 1 66 . 1 1 23 23 SER N N 15 117.291 0.15 . . . . . . 147 SER N . 11567 1 67 . 1 1 24 24 GLU H H 1 8.588 0.03 . . . . . . 148 GLU H . 11567 1 68 . 1 1 24 24 GLU CA C 13 56.848 0.12 . . . . . . 148 GLU CA . 11567 1 69 . 1 1 24 24 GLU CB C 13 30.220 0.12 . . . . . . 148 GLU CB . 11567 1 70 . 1 1 24 24 GLU N N 15 122.970 0.15 . . . . . . 148 GLU N . 11567 1 71 . 1 1 25 25 LEU H H 1 8.170 0.03 . . . . . . 149 LEU H . 11567 1 72 . 1 1 25 25 LEU CA C 13 55.787 0.12 . . . . . . 149 LEU CA . 11567 1 73 . 1 1 25 25 LEU CB C 13 42.327 0.12 . . . . . . 149 LEU CB . 11567 1 74 . 1 1 25 25 LEU N N 15 122.353 0.15 . . . . . . 149 LEU N . 11567 1 75 . 1 1 26 26 VAL H H 1 8.062 0.03 . . . . . . 150 VAL H . 11567 1 76 . 1 1 26 26 VAL CA C 13 62.814 0.12 . . . . . . 150 VAL CA . 11567 1 77 . 1 1 26 26 VAL CB C 13 32.430 0.12 . . . . . . 150 VAL CB . 11567 1 78 . 1 1 26 26 VAL N N 15 121.331 0.15 . . . . . . 150 VAL N . 11567 1 79 . 1 1 27 27 ARG H H 1 8.376 0.03 . . . . . . 151 ARG H . 11567 1 80 . 1 1 27 27 ARG CA C 13 56.382 0.12 . . . . . . 151 ARG CA . 11567 1 81 . 1 1 27 27 ARG CB C 13 30.823 0.12 . . . . . . 151 ARG CB . 11567 1 82 . 1 1 27 27 ARG N N 15 124.821 0.15 . . . . . . 151 ARG N . 11567 1 83 . 1 1 28 28 MET H H 1 8.382 0.03 . . . . . . 152 MET H . 11567 1 84 . 1 1 28 28 MET CA C 13 55.815 0.12 . . . . . . 152 MET CA . 11567 1 85 . 1 1 28 28 MET CB C 13 32.839 0.12 . . . . . . 152 MET CB . 11567 1 86 . 1 1 28 28 MET N N 15 121.367 0.15 . . . . . . 152 MET N . 11567 1 87 . 1 1 29 29 HIS H H 1 8.354 0.03 . . . . . . 153 HIS H . 11567 1 88 . 1 1 29 29 HIS CA C 13 56.050 0.12 . . . . . . 153 HIS CA . 11567 1 89 . 1 1 29 29 HIS CB C 13 30.603 0.12 . . . . . . 153 HIS CB . 11567 1 90 . 1 1 29 29 HIS N N 15 120.731 0.15 . . . . . . 153 HIS N . 11567 1 91 . 1 1 30 30 ILE H H 1 8.131 0.03 . . . . . . 154 ILE H . 11567 1 92 . 1 1 30 30 ILE CA C 13 61.208 0.12 . . . . . . 154 ILE CA . 11567 1 93 . 1 1 30 30 ILE CB C 13 38.584 0.12 . . . . . . 154 ILE CB . 11567 1 94 . 1 1 30 30 ILE N N 15 122.751 0.15 . . . . . . 154 ILE N . 11567 1 95 . 1 1 31 31 LEU H H 1 8.361 0.03 . . . . . . 155 LEU H . 11567 1 96 . 1 1 31 31 LEU CA C 13 55.305 0.12 . . . . . . 155 LEU CA . 11567 1 97 . 1 1 31 31 LEU CB C 13 42.367 0.12 . . . . . . 155 LEU CB . 11567 1 98 . 1 1 31 31 LEU N N 15 126.234 0.15 . . . . . . 155 LEU N . 11567 1 99 . 1 1 32 32 GLU H H 1 8.450 0.03 . . . . . . 156 GLU H . 11567 1 100 . 1 1 32 32 GLU CA C 13 56.390 0.12 . . . . . . 156 GLU CA . 11567 1 101 . 1 1 32 32 GLU CB C 13 30.445 0.12 . . . . . . 156 GLU CB . 11567 1 102 . 1 1 32 32 GLU N N 15 122.250 0.15 . . . . . . 156 GLU N . 11567 1 103 . 1 1 33 33 GLU H H 1 8.530 0.03 . . . . . . 157 GLU H . 11567 1 104 . 1 1 33 33 GLU CA C 13 56.516 0.12 . . . . . . 157 GLU CA . 11567 1 105 . 1 1 33 33 GLU CB C 13 30.388 0.12 . . . . . . 157 GLU CB . 11567 1 106 . 1 1 33 33 GLU N N 15 122.530 0.15 . . . . . . 157 GLU N . 11567 1 107 . 1 1 34 34 THR H H 1 8.331 0.03 . . . . . . 158 THR H . 11567 1 108 . 1 1 34 34 THR CA C 13 61.874 0.12 . . . . . . 158 THR CA . 11567 1 109 . 1 1 34 34 THR CB C 13 69.910 0.12 . . . . . . 158 THR CB . 11567 1 110 . 1 1 34 34 THR N N 15 115.730 0.15 . . . . . . 158 THR N . 11567 1 111 . 1 1 35 35 SER H H 1 8.451 0.03 . . . . . . 159 SER H . 11567 1 112 . 1 1 35 35 SER CA C 13 58.383 0.12 . . . . . . 159 SER CA . 11567 1 113 . 1 1 35 35 SER CB C 13 63.898 0.12 . . . . . . 159 SER CB . 11567 1 114 . 1 1 35 35 SER N N 15 119.170 0.15 . . . . . . 159 SER N . 11567 1 115 . 1 1 36 36 ALA H H 1 8.127 0.03 . . . . . . 160 ALA H . 11567 1 116 . 1 1 36 36 ALA CA C 13 53.911 0.12 . . . . . . 160 ALA CA . 11567 1 117 . 1 1 36 36 ALA CB C 13 19.906 0.12 . . . . . . 160 ALA CB . 11567 1 118 . 1 1 36 36 ALA N N 15 131.924 0.15 . . . . . . 160 ALA N . 11567 1 stop_ save_