################################### # 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 28025 _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' . . . 28025 1 2 '3D HNCACB' . . . 28025 1 3 '3D HNCANNH' . . . 28025 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 4 4 SER H H 1 8.11645 0.0014 . 1 . . . . . 138 SER H . 28025 1 2 . 1 . 1 4 4 SER N N 15 115.67378 0.02084 . 1 . . . . . 138 SER N . 28025 1 3 . 1 . 1 5 5 ARG H H 1 8.34229 3.54E-04 . 1 . . . . . 139 ARG H . 28025 1 4 . 1 . 1 5 5 ARG N N 15 122.4270 0.02569 . 1 . . . . . 139 ARG N . 28025 1 5 . 1 . 1 6 6 ASP H H 1 8.14288 2.54E-05 . 1 . . . . . 140 ASP H . 28025 1 6 . 1 . 1 6 6 ASP N N 15 120.5893 0.09324 . 1 . . . . . 140 ASP N . 28025 1 7 . 1 . 1 7 7 TYR H H 1 7.93879 6.09E-04 . 1 . . . . . 141 TYR H . 28025 1 8 . 1 . 1 7 7 TYR N N 15 120.70369 0.12127 . 1 . . . . . 141 TYR N . 28025 1 9 . 1 . 1 8 8 TYR H H 1 7.96283 0.0169 . 1 . . . . . 142 TYR H . 28025 1 10 . 1 . 1 8 8 TYR N N 15 120.403 0.00914 . 1 . . . . . 142 TYR N . 28025 1 11 . 1 . 1 9 9 SER H H 1 116.95709 0.32777 . 1 . . . . . 143 SER H . 28025 1 12 . 1 . 1 9 9 SER N N 15 8.00193 0.0165 . 1 . . . . . 143 SER N . 28025 1 13 . 1 . 1 10 10 SER H H 1 8.14418 8.80E-04 . 1 . . . . . 144 SER H . 28025 1 14 . 1 . 1 10 10 SER N N 15 117.1842 0.32341 . 1 . . . . . 144 SER N . 28025 1 15 . 1 . 1 11 11 ARG H H 1 8.10878 0.02509 . 1 . . . . . 145 ARG H . 28025 1 16 . 1 . 1 11 11 ARG N N 15 122.26617 0.00133 . 1 . . . . . 145 ARG N . 28025 1 17 . 1 . 1 12 12 SER H H 1 8.12392 0.02277 . 1 . . . . . 146 SER H . 28025 1 18 . 1 . 1 12 12 SER N N 15 116.20576 0.01433 . 1 . . . . . 146 SER N . 28025 1 19 . 1 . 1 13 13 GLN H H 1 8.2978 6.30E-04 . 1 . . . . . 147 GLN H . 28025 1 20 . 1 . 1 13 13 GLN N N 15 122.00058 0.00375 . 1 . . . . . 147 GLN N . 28025 1 21 . 1 . 1 14 14 SER H H 1 8.23283 4.58E-04 . 1 . . . . . 148 SER H . 28025 1 22 . 1 . 1 14 14 SER N N 15 116.2579 0.00578 . 1 . . . . . 148 SER N . 28025 1 23 . 1 . 1 15 15 GLY H H 1 8.30943 4.61E-04 . 1 . . . . . 149 GLY H . 28025 1 24 . 1 . 1 15 15 GLY N N 15 110.74106 0.00723 . 1 . . . . . 149 GLY N . 28025 1 25 . 1 . 1 16 16 GLY H H 1 8.12519 6.54E-04 . 1 . . . . . 150 GLY H . 28025 1 26 . 1 . 1 16 16 GLY N N 15 108.49657 0.01149 . 1 . . . . . 150 GLY N . 28025 1 27 . 1 . 1 17 17 TYR H H 1 8.05821 0.04838 . 1 . . . . . 151 TYR H . 28025 1 28 . 1 . 1 17 17 TYR N N 15 120.07194 0.00933 . 1 . . . . . 151 TYR N . 28025 1 29 . 1 . 1 18 18 SER H H 1 8.08104 0.04171 . 1 . . . . . 152 SER H . 28025 1 30 . 1 . 1 18 18 SER N N 15 117.30174 0.0083 . 1 . . . . . 152 SER N . 28025 1 31 . 1 . 1 19 19 ASP H H 1 8.18269 0.03745 . 1 . . . . . 153 ASP H . 28025 1 32 . 1 . 1 19 19 ASP N N 15 122.29548 0.01203 . 1 . . . . . 153 ASP N . 28025 1 33 . 1 . 1 20 20 ARG H H 1 8.19104 0.01122 . 1 . . . . . 154 ARG H . 28025 1 34 . 1 . 1 20 20 ARG N N 15 121.15632 0.00513 . 1 . . . . . 154 ARG N . 28025 1 35 . 1 . 1 21 21 SER H H 1 8.2468 0.04199 . 1 . . . . . 155 SER H . 28025 1 36 . 1 . 1 21 21 SER N N 15 116.48391 0.01382 . 1 . . . . . 155 SER N . 28025 1 37 . 1 . 1 22 22 SER H H 1 8.2613 0.03328 . 1 . . . . . 156 SER H . 28025 1 38 . 1 . 1 22 22 SER N N 15 117.35983 0.00473 . 1 . . . . . 156 SER N . 28025 1 39 . 1 . 1 23 23 GLY H H 1 8.28444 0.03275 . 1 . . . . . 157 GLY H . 28025 1 40 . 1 . 1 23 23 GLY N N 15 110.50417 0.00595 . 1 . . . . . 157 GLY N . 28025 1 41 . 1 . 1 24 24 GLY H H 1 8.13935 0.01211 . 1 . . . . . 158 GLY H . 28025 1 42 . 1 . 1 24 24 GLY N N 15 108.61015 0.01291 . 1 . . . . . 158 GLY N . 28025 1 43 . 1 . 1 25 25 SER H H 1 8.12782 0.01236 . 1 . . . . . 159 SER H . 28025 1 44 . 1 . 1 25 25 SER N N 15 115.59862 0.01733 . 1 . . . . . 159 SER N . 28025 1 45 . 1 . 1 26 26 TYR H H 1 8.14809 0.01076 . 1 . . . . . 160 TYR H . 28025 1 46 . 1 . 1 26 26 TYR N N 15 122.4321 0.1276 . 1 . . . . . 160 TYR N . 28025 1 47 . 1 . 1 27 27 ARG H H 1 7.966 4.14E-04 . 1 . . . . . 161 ARG H . 28025 1 48 . 1 . 1 27 27 ARG N N 15 122.52438 0.03233 . 1 . . . . . 161 ARG N . 28025 1 49 . 1 . 1 28 28 ASP H H 1 8.13791 3.70E-04 . 1 . . . . . 162 ASP H . 28025 1 50 . 1 . 1 28 28 ASP N N 15 121.04119 0.00341 . 1 . . . . . 162 ASP N . 28025 1 51 . 1 . 1 29 29 SER H H 1 8.0088 7.71E-04 . 1 . . . . . 163 SER H . 28025 1 52 . 1 . 1 29 29 SER N N 15 115.10864 0.01644 . 1 . . . . . 163 SER N . 28025 1 53 . 1 . 1 30 30 TYR H H 1 8.12212 0.01194 . 1 . . . . . 164 TYR H . 28025 1 54 . 1 . 1 30 30 TYR N N 15 121.99722 0.02129 . 1 . . . . . 164 TYR N . 28025 1 55 . 1 . 1 31 31 ASP H H 1 8.10498 2.20E-04 . 1 . . . . . 165 ASP H . 28025 1 56 . 1 . 1 31 31 ASP N N 15 121.41955 0.00315 . 1 . . . . . 165 ASP N . 28025 1 57 . 1 . 1 32 32 SER H H 1 8.03127 0.00285 . 1 . . . . . 166 SER H . 28025 1 58 . 1 . 1 32 32 SER N N 15 116.24957 0.01524 . 1 . . . . . 166 SER N . 28025 1 59 . 1 . 1 33 33 TYR H H 1 8.03077 0.00285 . 1 . . . . . 167 TYR H . 28025 1 60 . 1 . 1 33 33 TYR N N 15 121.44032 0.00578 . 1 . . . . . 167 TYR N . 28025 1 61 . 1 . 1 34 34 ALA H H 1 7.87468 0.01556 . 1 . . . . . 168 ALA H . 28025 1 62 . 1 . 1 34 34 ALA N N 15 124.34292 0.04546 . 1 . . . . . 168 ALA N . 28025 1 63 . 1 . 1 35 35 THR H H 1 7.88779 0.02448 . 1 . . . . . 169 THR H . 28025 1 64 . 1 . 1 35 35 THR N N 15 112.51834 0.02261 . 1 . . . . . 169 THR N . 28025 1 65 . 1 . 1 36 36 HIS H H 1 8.31063 0.01887 . 1 . . . . . 170 HIS H . 28025 1 66 . 1 . 1 36 36 HIS N N 15 120.65221 0.08828 . 1 . . . . . 170 HIS N . 28025 1 67 . 1 . 1 37 37 ASN H H 1 8.39358 0.01625 . 1 . . . . . 171 ASN H . 28025 1 68 . 1 . 1 37 37 ASN N N 15 120.95473 0.02519 . 1 . . . . . 171 ASN N . 28025 1 69 . 1 . 1 38 38 GLU H H 1 7.97736 0.00757 . 1 . . . . . 172 GLU H . 28025 1 70 . 1 . 1 38 38 GLU N N 15 126.09981 0.00464 . 1 . . . . . 172 GLU N . 28025 1 stop_ save_