################################### # 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 27801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27801 1 2 '3D HNCA' . . . 27801 1 3 '3D HN(CO)CA' . . . 27801 1 4 '3D HNCACB' . . . 27801 1 5 '3D CBCA(CO)NH' . . . 27801 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3 3 MET H H 1 8.331 0.003 . 1 . . . . . 127 MET H . 27801 1 2 . 1 . 1 3 3 MET CA C 13 55.444 0.3 . 1 . . . . . 127 MET CA . 27801 1 3 . 1 . 1 3 3 MET N N 15 121.83 0.2 . 1 . . . . . 127 MET N . 27801 1 4 . 1 . 1 4 4 ASN H H 1 8.368 0.003 . 1 . . . . . 128 ASN H . 27801 1 5 . 1 . 1 4 4 ASN CA C 13 53.294 0.3 . 1 . . . . . 128 ASN CA . 27801 1 6 . 1 . 1 4 4 ASN CB C 13 38.837 0.3 . 1 . . . . . 128 ASN CB . 27801 1 7 . 1 . 1 4 4 ASN N N 15 120.195 0.2 . 1 . . . . . 128 ASN N . 27801 1 8 . 1 . 1 5 5 TYR H H 1 8.111 0.003 . 1 . . . . . 129 TYR H . 27801 1 9 . 1 . 1 5 5 TYR CA C 13 59.147 0.3 . 1 . . . . . 129 TYR CA . 27801 1 10 . 1 . 1 5 5 TYR CB C 13 38.719 0.3 . 1 . . . . . 129 TYR CB . 27801 1 11 . 1 . 1 5 5 TYR N N 15 121.184 0.2 . 1 . . . . . 129 TYR N . 27801 1 12 . 1 . 1 6 6 ASP H H 1 8.175 0.003 . 1 . . . . . 130 ASP H . 27801 1 13 . 1 . 1 6 6 ASP CA C 13 55.516 0.3 . 1 . . . . . 130 ASP CA . 27801 1 14 . 1 . 1 6 6 ASP CB C 13 40.835 0.3 . 1 . . . . . 130 ASP CB . 27801 1 15 . 1 . 1 6 6 ASP N N 15 120.408 0.2 . 1 . . . . . 130 ASP N . 27801 1 16 . 1 . 1 7 7 LEU H H 1 7.827 0.003 . 1 . . . . . 131 LEU H . 27801 1 17 . 1 . 1 7 7 LEU CA C 13 56.352 0.3 . 1 . . . . . 131 LEU CA . 27801 1 18 . 1 . 1 7 7 LEU CB C 13 42.304 0.3 . 1 . . . . . 131 LEU CB . 27801 1 19 . 1 . 1 7 7 LEU N N 15 121.656 0.2 . 1 . . . . . 131 LEU N . 27801 1 20 . 1 . 1 8 8 LEU H H 1 7.819 0.003 . 1 . . . . . 132 LEU H . 27801 1 21 . 1 . 1 8 8 LEU CA C 13 56.424 0.3 . 1 . . . . . 132 LEU CA . 27801 1 22 . 1 . 1 8 8 LEU CB C 13 42.128 0.3 . 1 . . . . . 132 LEU CB . 27801 1 23 . 1 . 1 8 8 LEU N N 15 119.972 0.2 . 1 . . . . . 132 LEU N . 27801 1 24 . 1 . 1 9 9 TYR H H 1 7.882 0.003 . 1 . . . . . 133 TYR H . 27801 1 25 . 1 . 1 9 9 TYR CA C 13 58.598 0.3 . 1 . . . . . 133 TYR CA . 27801 1 26 . 1 . 1 9 9 TYR CB C 13 38.426 0.3 . 1 . . . . . 133 TYR CB . 27801 1 27 . 1 . 1 9 9 TYR N N 15 119.181 0.2 . 1 . . . . . 133 TYR N . 27801 1 28 . 1 . 1 10 10 ALA H H 1 7.813 0.003 . 1 . . . . . 134 ALA H . 27801 1 29 . 1 . 1 10 10 ALA CA C 13 53.341 0.3 . 1 . . . . . 134 ALA CA . 27801 1 30 . 1 . 1 10 10 ALA CB C 13 18.974 0.3 . 1 . . . . . 134 ALA CB . 27801 1 31 . 1 . 1 10 10 ALA N N 15 123.417 0.2 . 1 . . . . . 134 ALA N . 27801 1 32 . 1 . 1 11 11 ILE H H 1 7.903 0.003 . 1 . . . . . 135 ILE H . 27801 1 33 . 1 . 1 11 11 ILE CA C 13 62.086 0.3 . 1 . . . . . 135 ILE CA . 27801 1 34 . 1 . 1 11 11 ILE CB C 13 38.837 0.3 . 1 . . . . . 135 ILE CB . 27801 1 35 . 1 . 1 11 11 ILE N N 15 118.122 0.2 . 1 . . . . . 135 ILE N . 27801 1 36 . 1 . 1 12 12 SER H H 1 8.039 0.003 . 1 . . . . . 136 SER H . 27801 1 37 . 1 . 1 12 12 SER CA C 13 59.1 0.3 . 1 . . . . . 136 SER CA . 27801 1 38 . 1 . 1 12 12 SER CB C 13 63.813 0.3 . 1 . . . . . 136 SER CB . 27801 1 39 . 1 . 1 12 12 SER N N 15 118.148 0.2 . 1 . . . . . 136 SER N . 27801 1 40 . 1 . 1 13 13 LYS H H 1 8.222 0.003 . 1 . . . . . 137 LYS H . 27801 1 41 . 1 . 1 13 13 LYS CA C 13 56.185 0.3 . 1 . . . . . 137 LYS CA . 27801 1 42 . 1 . 1 13 13 LYS CB C 13 30.786 0.3 . 1 . . . . . 137 LYS CB . 27801 1 43 . 1 . 1 13 13 LYS N N 15 122.602 0.2 . 1 . . . . . 137 LYS N . 27801 1 44 . 1 . 1 14 14 LEU H H 1 8.059 0.003 . 1 . . . . . 138 LEU H . 27801 1 45 . 1 . 1 14 14 LEU CA C 13 55.396 0.3 . 1 . . . . . 138 LEU CA . 27801 1 46 . 1 . 1 14 14 LEU CB C 13 42.539 0.3 . 1 . . . . . 138 LEU CB . 27801 1 47 . 1 . 1 14 14 LEU N N 15 123.339 0.2 . 1 . . . . . 138 LEU N . 27801 1 48 . 1 . 1 15 15 GLY H H 1 8.274 0.003 . 1 . . . . . 139 GLY H . 27801 1 49 . 1 . 1 15 15 GLY CA C 13 44.498 0.3 . 1 . . . . . 139 GLY CA . 27801 1 50 . 1 . 1 15 15 GLY N N 15 109.812 0.2 . 1 . . . . . 139 GLY N . 27801 1 51 . 1 . 1 17 17 GLY H H 1 8.497 0.003 . 1 . . . . . 141 GLY H . 27801 1 52 . 1 . 1 17 17 GLY CA C 13 45.415 0.3 . 1 . . . . . 141 GLY CA . 27801 1 53 . 1 . 1 17 17 GLY N N 15 109.899 0.2 . 1 . . . . . 141 GLY N . 27801 1 54 . 1 . 1 18 18 GLU H H 1 7.904 0.003 . 1 . . . . . 142 GLU H . 27801 1 55 . 1 . 1 18 18 GLU CA C 13 56.662 0.3 . 1 . . . . . 142 GLU CA . 27801 1 56 . 1 . 1 18 18 GLU CB C 13 30.786 0.3 . 1 . . . . . 142 GLU CB . 27801 1 57 . 1 . 1 18 18 GLU N N 15 120.266 0.2 . 1 . . . . . 142 GLU N . 27801 1 58 . 1 . 1 19 19 LYS H H 1 8.204 0.003 . 1 . . . . . 143 LYS H . 27801 1 59 . 1 . 1 19 19 LYS CA C 13 56.304 0.3 . 1 . . . . . 143 LYS CA . 27801 1 60 . 1 . 1 19 19 LYS CB C 13 33.254 0.3 . 1 . . . . . 143 LYS CB . 27801 1 61 . 1 . 1 19 19 LYS N N 15 121.126 0.2 . 1 . . . . . 143 LYS N . 27801 1 62 . 1 . 1 22 22 LEU H H 1 7.863 0.003 . 1 . . . . . 146 LEU H . 27801 1 63 . 1 . 1 22 22 LEU CA C 13 55.229 0.3 . 1 . . . . . 146 LEU CA . 27801 1 64 . 1 . 1 22 22 LEU CB C 13 42.774 0.3 . 1 . . . . . 146 LEU CB . 27801 1 65 . 1 . 1 22 22 LEU N N 15 121.8 0.2 . 1 . . . . . 146 LEU N . 27801 1 66 . 1 . 1 23 23 HIS H H 1 8.264 0.003 . 1 . . . . . 147 HIS H . 27801 1 67 . 1 . 1 23 23 HIS CA C 13 55.563 0.3 . 1 . . . . . 147 HIS CA . 27801 1 68 . 1 . 1 23 23 HIS CB C 13 30.257 0.3 . 1 . . . . . 147 HIS CB . 27801 1 69 . 1 . 1 23 23 HIS N N 15 119.688 0.2 . 1 . . . . . 147 HIS N . 27801 1 70 . 1 . 1 24 24 ALA H H 1 8.198 0.003 . 1 . . . . . 148 ALA H . 27801 1 71 . 1 . 1 24 24 ALA CA C 13 52.385 0.3 . 1 . . . . . 148 ALA CA . 27801 1 72 . 1 . 1 24 24 ALA CB C 13 19.444 0.3 . 1 . . . . . 148 ALA CB . 27801 1 73 . 1 . 1 24 24 ALA N N 15 124.85 0.2 . 1 . . . . . 148 ALA N . 27801 1 74 . 1 . 1 25 25 ALA H H 1 8.306 0.003 . 1 . . . . . 149 ALA H . 27801 1 75 . 1 . 1 25 25 ALA CA C 13 52.768 0.3 . 1 . . . . . 149 ALA CA . 27801 1 76 . 1 . 1 25 25 ALA CB C 13 19.326 0.3 . 1 . . . . . 149 ALA CB . 27801 1 77 . 1 . 1 25 25 ALA N N 15 123.611 0.2 . 1 . . . . . 149 ALA N . 27801 1 78 . 1 . 1 26 26 THR H H 1 8.006 0.003 . 1 . . . . . 150 THR H . 27801 1 79 . 1 . 1 26 26 THR CA C 13 61.728 0.3 . 1 . . . . . 150 THR CA . 27801 1 80 . 1 . 1 26 26 THR CB C 13 69.925 0.3 . 1 . . . . . 150 THR CB . 27801 1 81 . 1 . 1 26 26 THR N N 15 112.089 0.2 . 1 . . . . . 150 THR N . 27801 1 82 . 1 . 1 27 27 ASP H H 1 8.253 0.003 . 1 . . . . . 151 ASP H . 27801 1 83 . 1 . 1 27 27 ASP CA C 13 54.536 0.3 . 1 . . . . . 151 ASP CA . 27801 1 84 . 1 . 1 27 27 ASP CB C 13 41.07 0.3 . 1 . . . . . 151 ASP CB . 27801 1 85 . 1 . 1 27 27 ASP N N 15 122.313 0.2 . 1 . . . . . 151 ASP N . 27801 1 86 . 1 . 1 28 28 THR H H 1 8.031 0.003 . 1 . . . . . 152 THR H . 27801 1 87 . 1 . 1 28 28 THR CA C 13 61.752 0.3 . 1 . . . . . 152 THR CA . 27801 1 88 . 1 . 1 28 28 THR CB C 13 69.807 0.3 . 1 . . . . . 152 THR CB . 27801 1 89 . 1 . 1 28 28 THR N N 15 113.651 0.2 . 1 . . . . . 152 THR N . 27801 1 90 . 1 . 1 29 29 THR H H 1 8.129 0.003 . 1 . . . . . 153 THR H . 27801 1 91 . 1 . 1 29 29 THR CA C 13 60.366 0.3 . 1 . . . . . 153 THR CA . 27801 1 92 . 1 . 1 29 29 THR CB C 13 69.807 0.3 . 1 . . . . . 153 THR CB . 27801 1 93 . 1 . 1 29 29 THR N N 15 119.48 0.2 . 1 . . . . . 153 THR N . 27801 1 94 . 1 . 1 31 31 SER H H 1 8.332 0.003 . 1 . . . . . 155 SER H . 27801 1 95 . 1 . 1 31 31 SER CA C 13 58.478 0.3 . 1 . . . . . 155 SER CA . 27801 1 96 . 1 . 1 31 31 SER CB C 13 63.931 0.3 . 1 . . . . . 155 SER CB . 27801 1 97 . 1 . 1 31 31 SER N N 15 116.438 0.2 . 1 . . . . . 155 SER N . 27801 1 98 . 1 . 1 32 32 VAL H H 1 8.038 0.003 . 1 . . . . . 156 VAL H . 27801 1 99 . 1 . 1 32 32 VAL CA C 13 62.206 0.3 . 1 . . . . . 156 VAL CA . 27801 1 100 . 1 . 1 32 32 VAL CB C 13 33.195 0.3 . 1 . . . . . 156 VAL CB . 27801 1 101 . 1 . 1 32 32 VAL N N 15 121.941 0.2 . 1 . . . . . 156 VAL N . 27801 1 102 . 1 . 1 33 33 VAL H H 1 8.186 0.003 . 1 . . . . . 157 VAL H . 27801 1 103 . 1 . 1 33 33 VAL CA C 13 62.302 0.3 . 1 . . . . . 157 VAL CA . 27801 1 104 . 1 . 1 33 33 VAL CB C 13 32.901 0.3 . 1 . . . . . 157 VAL CB . 27801 1 105 . 1 . 1 33 33 VAL N N 15 125.219 0.2 . 1 . . . . . 157 VAL N . 27801 1 106 . 1 . 1 34 34 ILE H H 1 8.291 0.003 . 1 . . . . . 158 ILE H . 27801 1 107 . 1 . 1 34 34 ILE CA C 13 60.772 0.3 . 1 . . . . . 158 ILE CA . 27801 1 108 . 1 . 1 34 34 ILE CB C 13 38.719 0.3 . 1 . . . . . 158 ILE CB . 27801 1 109 . 1 . 1 34 34 ILE N N 15 126.384 0.2 . 1 . . . . . 158 ILE N . 27801 1 110 . 1 . 1 35 35 THR H H 1 8.25 0.003 . 1 . . . . . 159 THR H . 27801 1 111 . 1 . 1 35 35 THR CA C 13 61.8 0.3 . 1 . . . . . 159 THR CA . 27801 1 112 . 1 . 1 35 35 THR CB C 13 69.984 0.3 . 1 . . . . . 159 THR CB . 27801 1 113 . 1 . 1 35 35 THR N N 15 120.164 0.2 . 1 . . . . . 159 THR N . 27801 1 114 . 1 . 1 36 36 VAL H H 1 8.215 0.003 . 1 . . . . . 160 VAL H . 27801 1 115 . 1 . 1 36 36 VAL CA C 13 62.206 0.3 . 1 . . . . . 160 VAL CA . 27801 1 116 . 1 . 1 36 36 VAL CB C 13 33.019 0.3 . 1 . . . . . 160 VAL CB . 27801 1 117 . 1 . 1 36 36 VAL N N 15 123.435 0.2 . 1 . . . . . 160 VAL N . 27801 1 118 . 1 . 1 37 37 CYS H H 1 8.452 0.003 . 1 . . . . . 161 CYS H . 27801 1 119 . 1 . 1 37 37 CYS CA C 13 58.431 0.3 . 1 . . . . . 161 CYS CA . 27801 1 120 . 1 . 1 37 37 CYS CB C 13 28.259 0.3 . 1 . . . . . 161 CYS CB . 27801 1 121 . 1 . 1 37 37 CYS N N 15 123.942 0.2 . 1 . . . . . 161 CYS N . 27801 1 122 . 1 . 1 38 38 GLU H H 1 8.585 0.003 . 1 . . . . . 162 GLU H . 27801 1 123 . 1 . 1 38 38 GLU CA C 13 56.878 0.3 . 1 . . . . . 162 GLU CA . 27801 1 124 . 1 . 1 38 38 GLU CB C 13 30.316 0.3 . 1 . . . . . 162 GLU CB . 27801 1 125 . 1 . 1 38 38 GLU N N 15 124.295 0.2 . 1 . . . . . 162 GLU N . 27801 1 126 . 1 . 1 39 39 SER H H 1 8.217 0.003 . 1 . . . . . 163 SER H . 27801 1 127 . 1 . 1 39 39 SER CA C 13 58.287 0.3 . 1 . . . . . 163 SER CA . 27801 1 128 . 1 . 1 39 39 SER CB C 13 64.342 0.3 . 1 . . . . . 163 SER CB . 27801 1 129 . 1 . 1 39 39 SER N N 15 116.64 0.2 . 1 . . . . . 163 SER N . 27801 1 130 . 1 . 1 40 40 ASP H H 1 7.937 0.003 . 1 . . . . . 164 ASP H . 27801 1 131 . 1 . 1 40 40 ASP CA C 13 56.137 0.3 . 1 . . . . . 164 ASP CA . 27801 1 132 . 1 . 1 40 40 ASP CB C 13 42.187 0.3 . 1 . . . . . 164 ASP CB . 27801 1 133 . 1 . 1 40 40 ASP N N 15 127.805 0.2 . 1 . . . . . 164 ASP N . 27801 1 stop_ save_