################################### # 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 17386 _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' . . . 17386 1 3 '3D CBCA(CO)NH' . . . 17386 1 4 '3D HNCACB' . . . 17386 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 3 3 SER CA C 13 58.165 0.029 . 1 . . . . 207 S CA . 17386 1 2 . 1 1 3 3 SER CB C 13 63.778 0.042 . 1 . . . . 207 S CB . 17386 1 3 . 1 1 4 4 ASP H H 1 8.151 0.009 . 1 . . . . 208 D HN . 17386 1 4 . 1 1 4 4 ASP CA C 13 52.851 0.000 . 1 . . . . 208 D CA . 17386 1 5 . 1 1 4 4 ASP CB C 13 40.540 0.000 . 1 . . . . 208 D CB . 17386 1 6 . 1 1 4 4 ASP N N 15 123.804 0.066 . 1 . . . . 208 D N . 17386 1 7 . 1 1 5 5 PRO CA C 13 63.163 0.005 . 1 . . . . 209 P CA . 17386 1 8 . 1 1 5 5 PRO CB C 13 32.111 0.008 . 1 . . . . 209 P CB . 17386 1 9 . 1 1 6 6 LYS H H 1 8.380 0.006 . 1 . . . . 210 K HN . 17386 1 10 . 1 1 6 6 LYS CA C 13 54.206 0.000 . 1 . . . . 210 K CA . 17386 1 11 . 1 1 6 6 LYS CB C 13 32.275 0.000 . 1 . . . . 210 K CB . 17386 1 12 . 1 1 6 6 LYS N N 15 123.122 0.007 . 1 . . . . 210 K N . 17386 1 13 . 1 1 7 7 PRO CA C 13 63.085 0.000 . 1 . . . . 211 P CA . 17386 1 14 . 1 1 7 7 PRO CB C 13 32.279 0.047 . 1 . . . . 211 P CB . 17386 1 15 . 1 1 8 8 LYS H H 1 8.475 0.007 . 1 . . . . 212 K HN . 17386 1 16 . 1 1 8 8 LYS CA C 13 56.222 0.014 . 1 . . . . 212 K CA . 17386 1 17 . 1 1 8 8 LYS CB C 13 32.967 0.041 . 1 . . . . 212 K CB . 17386 1 18 . 1 1 8 8 LYS N N 15 122.499 0.013 . 1 . . . . 212 K N . 17386 1 19 . 1 1 9 9 ILE H H 1 8.199 0.008 . 1 . . . . 213 I HN . 17386 1 20 . 1 1 9 9 ILE CA C 13 61.027 0.038 . 1 . . . . 213 I CA . 17386 1 21 . 1 1 9 9 ILE CB C 13 38.919 0.014 . 1 . . . . 213 I CB . 17386 1 22 . 1 1 9 9 ILE N N 15 122.204 0.046 . 1 . . . . 213 I N . 17386 1 23 . 1 1 10 10 ASN H H 1 8.582 0.006 . 1 . . . . 214 N HN . 17386 1 24 . 1 1 10 10 ASN CA C 13 53.453 0.040 . 1 . . . . 214 N CA . 17386 1 25 . 1 1 10 10 ASN CB C 13 39.035 0.013 . 1 . . . . 214 N CB . 17386 1 26 . 1 1 10 10 ASN N N 15 122.935 0.016 . 1 . . . . 214 N N . 17386 1 27 . 1 1 11 11 GLU H H 1 8.411 0.004 . 1 . . . . 215 E HN . 17386 1 28 . 1 1 11 11 GLU CA C 13 56.201 0.030 . 1 . . . . 215 E CA . 17386 1 29 . 1 1 11 11 GLU CB C 13 31.468 0.010 . 1 . . . . 215 E CB . 17386 1 30 . 1 1 11 11 GLU N N 15 121.276 0.021 . 1 . . . . 215 E N . 17386 1 31 . 1 1 12 12 ASP H H 1 8.217 0.004 . 1 . . . . 216 D HN . 17386 1 32 . 1 1 12 12 ASP CA C 13 55.184 0.030 . 1 . . . . 216 D CA . 17386 1 33 . 1 1 12 12 ASP CB C 13 41.382 0.018 . 1 . . . . 216 D CB . 17386 1 34 . 1 1 12 12 ASP N N 15 122.021 0.074 . 1 . . . . 216 D N . 17386 1 35 . 1 1 13 13 TRP H H 1 8.458 0.001 . 1 . . . . 217 W HN . 17386 1 36 . 1 1 13 13 TRP CA C 13 54.324 0.029 . 1 . . . . 217 W CA . 17386 1 37 . 1 1 13 13 TRP CB C 13 31.285 0.029 . 1 . . . . 217 W CB . 17386 1 38 . 1 1 13 13 TRP N N 15 118.389 0.018 . 1 . . . . 217 W N . 17386 1 39 . 1 1 14 14 LEU H H 1 8.821 0.005 . 1 . . . . 218 L HN . 17386 1 40 . 1 1 14 14 LEU CA C 13 53.681 0.057 . 1 . . . . 218 L CA . 17386 1 41 . 1 1 14 14 LEU CB C 13 43.610 0.032 . 1 . . . . 218 L CB . 17386 1 42 . 1 1 14 14 LEU N N 15 123.879 0.014 . 1 . . . . 218 L N . 17386 1 43 . 1 1 15 15 CYS H H 1 8.637 0.001 . 1 . . . . 219 C HN . 17386 1 44 . 1 1 15 15 CYS CA C 13 59.743 0.017 . 1 . . . . 219 C CA . 17386 1 45 . 1 1 15 15 CYS CB C 13 31.275 0.035 . 1 . . . . 219 C CB . 17386 1 46 . 1 1 15 15 CYS N N 15 128.305 0.011 . 1 . . . . 219 C N . 17386 1 47 . 1 1 16 16 ASN H H 1 9.195 0.002 . 1 . . . . 220 N HN . 17386 1 48 . 1 1 16 16 ASN CA C 13 55.123 0.022 . 1 . . . . 220 N CA . 17386 1 49 . 1 1 16 16 ASN CB C 13 38.696 0.009 . 1 . . . . 220 N CB . 17386 1 50 . 1 1 16 16 ASN N N 15 129.049 0.026 . 1 . . . . 220 N N . 17386 1 51 . 1 1 17 17 LYS H H 1 9.289 0.001 . 1 . . . . 221 K HN . 17386 1 52 . 1 1 17 17 LYS CA C 13 57.502 0.014 . 1 . . . . 221 K CA . 17386 1 53 . 1 1 17 17 LYS CB C 13 32.683 0.040 . 1 . . . . 221 K CB . 17386 1 54 . 1 1 17 17 LYS N N 15 122.409 0.032 . 1 . . . . 221 K N . 17386 1 55 . 1 1 18 18 CYS H H 1 9.014 0.003 . 1 . . . . 222 C HN . 17386 1 56 . 1 1 18 18 CYS CA C 13 59.638 0.030 . 1 . . . . 222 C CA . 17386 1 57 . 1 1 18 18 CYS CB C 13 32.410 0.025 . 1 . . . . 222 C CB . 17386 1 58 . 1 1 18 18 CYS N N 15 120.774 0.032 . 1 . . . . 222 C N . 17386 1 59 . 1 1 19 19 GLY H H 1 7.870 0.005 . 1 . . . . 223 G HN . 17386 1 60 . 1 1 19 19 GLY CA C 13 46.419 0.000 . 1 . . . . 223 G CA . 17386 1 61 . 1 1 19 19 GLY N N 15 112.202 0.033 . 1 . . . . 223 G N . 17386 1 62 . 1 1 20 20 VAL CA C 13 61.611 0.002 . 1 . . . . 224 V CA . 17386 1 63 . 1 1 20 20 VAL CB C 13 33.389 0.022 . 1 . . . . 224 V CB . 17386 1 64 . 1 1 21 21 GLN H H 1 8.254 0.003 . 1 . . . . 225 Q HN . 17386 1 65 . 1 1 21 21 GLN CA C 13 55.693 0.027 . 1 . . . . 225 Q CA . 17386 1 66 . 1 1 21 21 GLN CB C 13 29.704 0.007 . 1 . . . . 225 Q CB . 17386 1 67 . 1 1 21 21 GLN N N 15 123.132 0.022 . 1 . . . . 225 Q N . 17386 1 68 . 1 1 22 22 ASN H H 1 9.081 0.002 . 1 . . . . 226 N HN . 17386 1 69 . 1 1 22 22 ASN CA C 13 52.289 0.015 . 1 . . . . 226 N CA . 17386 1 70 . 1 1 22 22 ASN CB C 13 43.347 0.036 . 1 . . . . 226 N CB . 17386 1 71 . 1 1 22 22 ASN N N 15 124.200 0.023 . 1 . . . . 226 N N . 17386 1 72 . 1 1 23 23 PHE H H 1 7.883 0.004 . 1 . . . . 227 F HN . 17386 1 73 . 1 1 23 23 PHE CA C 13 57.137 0.035 . 1 . . . . 227 F CA . 17386 1 74 . 1 1 23 23 PHE CB C 13 40.234 0.022 . 1 . . . . 227 F CB . 17386 1 75 . 1 1 23 23 PHE N N 15 118.832 0.036 . 1 . . . . 227 F N . 17386 1 76 . 1 1 24 24 LYS H H 1 8.540 0.005 . 1 . . . . 228 K HN . 17386 1 77 . 1 1 24 24 LYS CA C 13 59.109 0.000 . 1 . . . . 228 K CA . 17386 1 78 . 1 1 24 24 LYS CB C 13 32.576 0.000 . 1 . . . . 228 K CB . 17386 1 79 . 1 1 24 24 LYS N N 15 121.841 0.032 . 1 . . . . 228 K N . 17386 1 80 . 1 1 25 25 ARG CA C 13 56.791 0.017 . 1 . . . . 229 R CA . 17386 1 81 . 1 1 25 25 ARG CB C 13 29.776 0.018 . 1 . . . . 229 R CB . 17386 1 82 . 1 1 26 26 ARG H H 1 8.382 0.001 . 1 . . . . 230 R HN . 17386 1 83 . 1 1 26 26 ARG CA C 13 57.302 0.015 . 1 . . . . 230 R CA . 17386 1 84 . 1 1 26 26 ARG CB C 13 31.091 0.020 . 1 . . . . 230 R CB . 17386 1 85 . 1 1 26 26 ARG N N 15 120.779 0.007 . 1 . . . . 230 R N . 17386 1 86 . 1 1 27 27 GLU H H 1 8.996 0.005 . 1 . . . . 231 E HN . 17386 1 87 . 1 1 27 27 GLU CA C 13 57.339 0.032 . 1 . . . . 231 E CA . 17386 1 88 . 1 1 27 27 GLU CB C 13 30.818 0.060 . 1 . . . . 231 E CB . 17386 1 89 . 1 1 27 27 GLU N N 15 121.427 0.027 . 1 . . . . 231 E N . 17386 1 90 . 1 1 28 28 LYS H H 1 7.908 0.001 . 1 . . . . 232 K HN . 17386 1 91 . 1 1 28 28 LYS CA C 13 54.317 0.028 . 1 . . . . 232 K CA . 17386 1 92 . 1 1 28 28 LYS CB C 13 35.731 0.003 . 1 . . . . 232 K CB . 17386 1 93 . 1 1 28 28 LYS N N 15 118.021 0.041 . 1 . . . . 232 K N . 17386 1 94 . 1 1 29 29 CYS H H 1 8.707 0.001 . 1 . . . . 233 C HN . 17386 1 95 . 1 1 29 29 CYS CA C 13 59.488 0.009 . 1 . . . . 233 C CA . 17386 1 96 . 1 1 29 29 CYS CB C 13 31.001 0.042 . 1 . . . . 233 C CB . 17386 1 97 . 1 1 29 29 CYS N N 15 125.984 0.033 . 1 . . . . 233 C N . 17386 1 98 . 1 1 30 30 PHE H H 1 9.401 0.003 . 1 . . . . 234 F HN . 17386 1 99 . 1 1 30 30 PHE CA C 13 59.904 0.042 . 1 . . . . 234 F CA . 17386 1 100 . 1 1 30 30 PHE CB C 13 38.466 0.004 . 1 . . . . 234 F CB . 17386 1 101 . 1 1 30 30 PHE N N 15 130.829 0.020 . 1 . . . . 234 F N . 17386 1 102 . 1 1 31 31 LYS H H 1 8.802 0.002 . 1 . . . . 235 K HN . 17386 1 103 . 1 1 31 31 LYS CA C 13 57.451 0.020 . 1 . . . . 235 K CA . 17386 1 104 . 1 1 31 31 LYS CB C 13 33.390 0.009 . 1 . . . . 235 K CB . 17386 1 105 . 1 1 31 31 LYS N N 15 125.945 0.030 . 1 . . . . 235 K N . 17386 1 106 . 1 1 32 32 CYS H H 1 8.443 0.001 . 1 . . . . 236 C HN . 17386 1 107 . 1 1 32 32 CYS CA C 13 59.279 0.045 . 1 . . . . 236 C CA . 17386 1 108 . 1 1 32 32 CYS CB C 13 32.071 0.023 . 1 . . . . 236 C CB . 17386 1 109 . 1 1 32 32 CYS N N 15 119.294 0.021 . 1 . . . . 236 C N . 17386 1 110 . 1 1 33 33 GLY H H 1 7.561 0.001 . 1 . . . . 237 G HN . 17386 1 111 . 1 1 33 33 GLY CA C 13 46.429 0.012 . 1 . . . . 237 G CA . 17386 1 112 . 1 1 33 33 GLY N N 15 112.147 0.020 . 1 . . . . 237 G N . 17386 1 113 . 1 1 34 34 VAL H H 1 8.175 0.001 . 1 . . . . 238 V HN . 17386 1 114 . 1 1 34 34 VAL CA C 13 61.834 0.000 . 1 . . . . 238 V CA . 17386 1 115 . 1 1 34 34 VAL CB C 13 32.297 0.000 . 1 . . . . 238 V CB . 17386 1 116 . 1 1 34 34 VAL N N 15 123.927 0.024 . 1 . . . . 238 V N . 17386 1 117 . 1 1 35 35 PRO CA C 13 63.117 0.010 . 1 . . . . 239 P CA . 17386 1 118 . 1 1 35 35 PRO CB C 13 32.779 0.068 . 1 . . . . 239 P CB . 17386 1 119 . 1 1 36 36 LYS H H 1 7.899 0.002 . 1 . . . . 240 K HN . 17386 1 120 . 1 1 36 36 LYS CA C 13 58.418 0.055 . 1 . . . . 240 K CA . 17386 1 121 . 1 1 36 36 LYS CB C 13 32.672 0.037 . 1 . . . . 240 K CB . 17386 1 122 . 1 1 36 36 LYS N N 15 124.123 0.011 . 1 . . . . 240 K N . 17386 1 123 . 1 1 37 37 SER H H 1 8.138 0.006 . 1 . . . . 241 S HN . 17386 1 124 . 1 1 37 37 SER CA C 13 59.104 0.035 . 1 . . . . 241 S CA . 17386 1 125 . 1 1 37 37 SER CB C 13 63.354 0.039 . 1 . . . . 241 S CB . 17386 1 126 . 1 1 37 37 SER N N 15 114.750 0.010 . 1 . . . . 241 S N . 17386 1 127 . 1 1 38 38 GLU H H 1 7.969 0.002 . 1 . . . . 242 E HN . 17386 1 128 . 1 1 38 38 GLU CA C 13 56.876 0.015 . 1 . . . . 242 E CA . 17386 1 129 . 1 1 38 38 GLU CB C 13 30.529 0.025 . 1 . . . . 242 E CB . 17386 1 130 . 1 1 38 38 GLU N N 15 122.261 0.028 . 1 . . . . 242 E N . 17386 1 131 . 1 1 39 39 ALA H H 1 8.243 0.004 . 1 . . . . 243 A HN . 17386 1 132 . 1 1 39 39 ALA CA C 13 53.058 0.019 . 1 . . . . 243 A CA . 17386 1 133 . 1 1 39 39 ALA CB C 13 20.293 0.026 . 1 . . . . 243 A CB . 17386 1 134 . 1 1 39 39 ALA N N 15 124.136 0.021 . 1 . . . . 243 A N . 17386 1 135 . 1 1 40 40 GLU H H 1 8.185 0.003 . 1 . . . . 244 E HN . 17386 1 136 . 1 1 40 40 GLU CA C 13 56.656 0.044 . 1 . . . . 244 E CA . 17386 1 137 . 1 1 40 40 GLU CB C 13 30.312 0.019 . 1 . . . . 244 E CB . 17386 1 138 . 1 1 40 40 GLU N N 15 118.933 0.028 . 1 . . . . 244 E N . 17386 1 139 . 1 1 41 41 GLN H H 1 7.814 0.002 . 1 . . . . 245 Q HN . 17386 1 140 . 1 1 41 41 GLN CA C 13 57.646 0.000 . 1 . . . . 245 Q CA . 17386 1 141 . 1 1 41 41 GLN CB C 13 30.351 0.000 . 1 . . . . 245 Q CB . 17386 1 142 . 1 1 41 41 GLN N N 15 126.017 0.029 . 1 . . . . 245 Q N . 17386 1 stop_ save_