################################### # 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 11568 _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 11568 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 11568 1 3 '3D CBCANH' 1 $sample_1 isotropic 11568 1 4 '3D HNCO' 1 $sample_1 isotropic 11568 1 5 '3D HN(CA)CO' 1 $sample_1 isotropic 11568 1 6 '3D HNCA' 1 $sample_1 isotropic 11568 1 7 '3D HN(CO)CA' 1 $sample_1 isotropic 11568 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 8.524 0.03 . . . . . . 173 ARG H . 11568 1 2 . 1 1 5 5 ARG CA C 13 55.875 0.12 . . . . . . 173 ARG CA . 11568 1 3 . 1 1 5 5 ARG CB C 13 30.908 0.12 . . . . . . 173 ARG CB . 11568 1 4 . 1 1 5 5 ARG N N 15 123.067 0.15 . . . . . . 173 ARG N . 11568 1 5 . 1 1 6 6 ALA H H 1 8.445 0.03 . . . . . . 174 ALA H . 11568 1 6 . 1 1 6 6 ALA CA C 13 52.464 0.12 . . . . . . 174 ALA CA . 11568 1 7 . 1 1 6 6 ALA CB C 13 19.246 0.12 . . . . . . 174 ALA CB . 11568 1 8 . 1 1 6 6 ALA N N 15 125.913 0.15 . . . . . . 174 ALA N . 11568 1 9 . 1 1 7 7 ARG H H 1 8.406 0.03 . . . . . . 175 ARG H . 11568 1 10 . 1 1 7 7 ARG CA C 13 55.978 0.12 . . . . . . 175 ARG CA . 11568 1 11 . 1 1 7 7 ARG CB C 13 30.950 0.12 . . . . . . 175 ARG CB . 11568 1 12 . 1 1 7 7 ARG N N 15 120.933 0.15 . . . . . . 175 ARG N . 11568 1 13 . 1 1 8 8 LEU H H 1 8.462 0.03 . . . . . . 176 LEU H . 11568 1 14 . 1 1 8 8 LEU CA C 13 55.270 0.12 . . . . . . 176 LEU CA . 11568 1 15 . 1 1 8 8 LEU CB C 13 42.381 0.12 . . . . . . 176 LEU CB . 11568 1 16 . 1 1 8 8 LEU N N 15 124.291 0.15 . . . . . . 176 LEU N . 11568 1 17 . 1 1 9 9 ALA H H 1 8.360 0.03 . . . . . . 177 ALA H . 11568 1 18 . 1 1 9 9 ALA CA C 13 52.751 0.12 . . . . . . 177 ALA CA . 11568 1 19 . 1 1 9 9 ALA CB C 13 19.246 0.12 . . . . . . 177 ALA CB . 11568 1 20 . 1 1 9 9 ALA N N 15 124.141 0.15 . . . . . . 177 ALA N . 11568 1 21 . 1 1 10 10 ASP H H 1 8.282 0.03 . . . . . . 178 ASP H . 11568 1 22 . 1 1 10 10 ASP CA C 13 54.599 0.12 . . . . . . 178 ASP CA . 11568 1 23 . 1 1 10 10 ASP CB C 13 41.067 0.12 . . . . . . 178 ASP CB . 11568 1 24 . 1 1 10 10 ASP N N 15 119.023 0.15 . . . . . . 178 ASP N . 11568 1 25 . 1 1 11 11 ASP H H 1 8.229 0.03 . . . . . . 179 ASP H . 11568 1 26 . 1 1 11 11 ASP CA C 13 54.430 0.12 . . . . . . 179 ASP CA . 11568 1 27 . 1 1 11 11 ASP CB C 13 40.985 0.12 . . . . . . 179 ASP CB . 11568 1 28 . 1 1 11 11 ASP N N 15 120.180 0.15 . . . . . . 179 ASP N . 11568 1 29 . 1 1 12 12 LEU H H 1 8.242 0.03 . . . . . . 180 LEU H . 11568 1 30 . 1 1 12 12 LEU CA C 13 55.693 0.12 . . . . . . 180 LEU CA . 11568 1 31 . 1 1 12 12 LEU CB C 13 41.845 0.12 . . . . . . 180 LEU CB . 11568 1 32 . 1 1 12 12 LEU N N 15 122.247 0.15 . . . . . . 180 LEU N . 11568 1 33 . 1 1 13 13 ASN H H 1 8.380 0.03 . . . . . . 181 ASN H . 11568 1 34 . 1 1 13 13 ASN CA C 13 53.822 0.12 . . . . . . 181 ASN CA . 11568 1 35 . 1 1 13 13 ASN CB C 13 38.860 0.12 . . . . . . 181 ASN CB . 11568 1 36 . 1 1 13 13 ASN N N 15 118.526 0.15 . . . . . . 181 ASN N . 11568 1 37 . 1 1 14 14 GLU H H 1 8.342 0.03 . . . . . . 182 GLU H . 11568 1 38 . 1 1 14 14 GLU CA C 13 57.067 0.12 . . . . . . 182 GLU CA . 11568 1 39 . 1 1 14 14 GLU CB C 13 30.342 0.12 . . . . . . 182 GLU CB . 11568 1 40 . 1 1 14 14 GLU N N 15 121.212 0.15 . . . . . . 182 GLU N . 11568 1 41 . 1 1 15 15 LYS H H 1 8.326 0.03 . . . . . . 183 LYS H . 11568 1 42 . 1 1 15 15 LYS CA C 13 56.602 0.12 . . . . . . 183 LYS CA . 11568 1 43 . 1 1 15 15 LYS CB C 13 32.833 0.12 . . . . . . 183 LYS CB . 11568 1 44 . 1 1 15 15 LYS N N 15 121.891 0.15 . . . . . . 183 LYS N . 11568 1 45 . 1 1 16 16 ILE H H 1 8.087 0.03 . . . . . . 184 ILE H . 11568 1 46 . 1 1 16 16 ILE CA C 13 61.137 0.12 . . . . . . 184 ILE CA . 11568 1 47 . 1 1 16 16 ILE CB C 13 38.628 0.12 . . . . . . 184 ILE CB . 11568 1 48 . 1 1 16 16 ILE N N 15 121.695 0.15 . . . . . . 184 ILE N . 11568 1 49 . 1 1 17 17 ALA H H 1 8.378 0.03 . . . . . . 185 ALA H . 11568 1 50 . 1 1 17 17 ALA CA C 13 52.540 0.12 . . . . . . 185 ALA CA . 11568 1 51 . 1 1 17 17 ALA CB C 13 19.270 0.12 . . . . . . 185 ALA CB . 11568 1 52 . 1 1 17 17 ALA N N 15 127.914 0.15 . . . . . . 185 ALA N . 11568 1 53 . 1 1 20 20 PRO CA C 13 63.097 0.12 . . . . . . 188 PRO CA . 11568 1 54 . 1 1 20 20 PRO CB C 13 32.403 0.12 . . . . . . 188 PRO CB . 11568 1 55 . 1 1 21 21 GLY H H 1 8.468 0.03 . . . . . . 189 GLY H . 11568 1 56 . 1 1 21 21 GLY CA C 13 44.423 0.12 . . . . . . 189 GLY CA . 11568 1 57 . 1 1 21 21 GLY N N 15 109.750 0.15 . . . . . . 189 GLY N . 11568 1 58 . 1 1 22 22 PRO CA C 13 63.450 0.12 . . . . . . 190 PRO CA . 11568 1 59 . 1 1 22 22 PRO CB C 13 32.245 0.12 . . . . . . 190 PRO CB . 11568 1 60 . 1 1 23 23 MET H H 1 8.600 0.03 . . . . . . 191 MET H . 11568 1 61 . 1 1 23 23 MET CA C 13 55.752 0.12 . . . . . . 191 MET CA . 11568 1 62 . 1 1 23 23 MET CB C 13 32.346 0.12 . . . . . . 191 MET CB . 11568 1 63 . 1 1 23 23 MET N N 15 120.088 0.15 . . . . . . 191 MET N . 11568 1 64 . 1 1 24 24 GLU H H 1 8.374 0.03 . . . . . . 192 GLU H . 11568 1 65 . 1 1 24 24 GLU CA C 13 56.432 0.12 . . . . . . 192 GLU CA . 11568 1 66 . 1 1 24 24 GLU CB C 13 30.391 0.12 . . . . . . 192 GLU CB . 11568 1 67 . 1 1 24 24 GLU N N 15 122.115 0.15 . . . . . . 192 GLU N . 11568 1 68 . 1 1 25 25 LEU H H 1 8.310 0.03 . . . . . . 193 LEU H . 11568 1 69 . 1 1 25 25 LEU CA C 13 55.117 0.12 . . . . . . 193 LEU CA . 11568 1 70 . 1 1 25 25 LEU CB C 13 42.340 0.12 . . . . . . 193 LEU CB . 11568 1 71 . 1 1 25 25 LEU N N 15 123.426 0.15 . . . . . . 193 LEU N . 11568 1 72 . 1 1 26 26 VAL H H 1 8.109 0.03 . . . . . . 194 VAL H . 11568 1 73 . 1 1 26 26 VAL CA C 13 62.241 0.12 . . . . . . 194 VAL CA . 11568 1 74 . 1 1 26 26 VAL CB C 13 32.884 0.12 . . . . . . 194 VAL CB . 11568 1 75 . 1 1 26 26 VAL N N 15 121.749 0.15 . . . . . . 194 VAL N . 11568 1 76 . 1 1 27 27 GLU H H 1 8.550 0.03 . . . . . . 195 GLU H . 11568 1 77 . 1 1 27 27 GLU CA C 13 56.573 0.12 . . . . . . 195 GLU CA . 11568 1 78 . 1 1 27 27 GLU CB C 13 30.414 0.12 . . . . . . 195 GLU CB . 11568 1 79 . 1 1 27 27 GLU N N 15 125.236 0.15 . . . . . . 195 GLU N . 11568 1 80 . 1 1 28 28 LYS H H 1 8.413 0.03 . . . . . . 196 LYS H . 11568 1 81 . 1 1 28 28 LYS CA C 13 56.369 0.12 . . . . . . 196 LYS CA . 11568 1 82 . 1 1 28 28 LYS CB C 13 33.334 0.12 . . . . . . 196 LYS CB . 11568 1 83 . 1 1 28 28 LYS N N 15 122.609 0.15 . . . . . . 196 LYS N . 11568 1 84 . 1 1 29 29 ASN H H 1 8.565 0.03 . . . . . . 197 ASN H . 11568 1 85 . 1 1 29 29 ASN CA C 13 53.379 0.12 . . . . . . 197 ASN CA . 11568 1 86 . 1 1 29 29 ASN CB C 13 38.877 0.12 . . . . . . 197 ASN CB . 11568 1 87 . 1 1 29 29 ASN N N 15 120.075 0.15 . . . . . . 197 ASN N . 11568 1 88 . 1 1 30 30 ILE H H 1 8.180 0.04 . . . . . . 198 ILE H . 11568 1 89 . 1 1 30 30 ILE CA C 13 60.823 0.12 . . . . . . 198 ILE CA . 11568 1 90 . 1 1 30 30 ILE CB C 13 38.710 0.12 . . . . . . 198 ILE CB . 11568 1 91 . 1 1 30 30 ILE N N 15 121.389 0.15 . . . . . . 198 ILE N . 11568 1 92 . 1 1 31 31 LEU H H 1 8.384 0.03 . . . . . . 199 LEU H . 11568 1 93 . 1 1 31 31 LEU CA C 13 52.841 0.12 . . . . . . 199 LEU CA . 11568 1 94 . 1 1 31 31 LEU CB C 13 41.721 0.12 . . . . . . 199 LEU CB . 11568 1 95 . 1 1 31 31 LEU N N 15 128.281 0.15 . . . . . . 199 LEU N . 11568 1 96 . 1 1 32 32 PRO CA C 13 62.803 0.12 . . . . . . 200 PRO CA . 11568 1 97 . 1 1 32 32 PRO CB C 13 32.022 0.12 . . . . . . 200 PRO CB . 11568 1 98 . 1 1 33 33 VAL H H 1 8.325 0.03 . . . . . . 201 VAL H . 11568 1 99 . 1 1 33 33 VAL CA C 13 62.315 0.12 . . . . . . 201 VAL CA . 11568 1 100 . 1 1 33 33 VAL CB C 13 32.495 0.12 . . . . . . 201 VAL CB . 11568 1 101 . 1 1 33 33 VAL N N 15 121.020 0.15 . . . . . . 201 VAL N . 11568 1 102 . 1 1 34 34 GLU H H 1 8.651 0.03 . . . . . . 202 GLU H . 11568 1 103 . 1 1 34 34 GLU CA C 13 56.401 0.12 . . . . . . 202 GLU CA . 11568 1 104 . 1 1 34 34 GLU CB C 13 30.498 0.12 . . . . . . 202 GLU CB . 11568 1 105 . 1 1 34 34 GLU N N 15 125.236 0.15 . . . . . . 202 GLU N . 11568 1 106 . 1 1 35 35 SER H H 1 8.492 0.03 . . . . . . 203 SER H . 11568 1 107 . 1 1 35 35 SER CA C 13 58.321 0.12 . . . . . . 203 SER CA . 11568 1 108 . 1 1 35 35 SER CB C 13 63.880 0.12 . . . . . . 203 SER CB . 11568 1 109 . 1 1 35 35 SER N N 15 117.974 0.15 . . . . . . 203 SER N . 11568 1 110 . 1 1 36 36 SER H H 1 8.124 0.03 . . . . . . 204 SER H . 11568 1 111 . 1 1 36 36 SER CA C 13 59.923 0.12 . . . . . . 204 SER CA . 11568 1 112 . 1 1 36 36 SER CB C 13 64.418 0.12 . . . . . . 204 SER CB . 11568 1 113 . 1 1 36 36 SER N N 15 123.555 0.15 . . . . . . 204 SER N . 11568 1 stop_ save_