################################### # 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 17387 _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' . . . 17387 1 3 '3D CBCA(CO)NH' . . . 17387 1 4 '3D HNCACB' . . . 17387 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 59.337 0.087 . 1 . . . . 176 S CA . 17387 1 2 . 1 1 3 3 SER CB C 13 63.713 0.069 . 1 . . . . 176 S CB . 17387 1 3 . 1 1 4 4 ASN H H 1 7.916 0.004 . 1 . . . . 177 N HN . 17387 1 4 . 1 1 4 4 ASN CA C 13 55.444 0.000 . 1 . . . . 177 N CA . 17387 1 5 . 1 1 4 4 ASN CB C 13 42.244 0.000 . 1 . . . . 177 N CB . 17387 1 6 . 1 1 4 4 ASN N N 15 123.175 0.044 . 1 . . . . 177 N N . 17387 1 7 . 1 1 6 6 ARG H H 1 8.396 0.002 . 1 . . . . 179 R HN . 17387 1 8 . 1 1 6 6 ARG N N 15 122.633 0.039 . 1 . . . . 179 R N . 17387 1 9 . 1 1 7 7 PRO CA C 13 63.043 0.031 . 1 . . . . 180 P CA . 17387 1 10 . 1 1 7 7 PRO CB C 13 32.150 0.006 . 1 . . . . 180 P CB . 17387 1 11 . 1 1 8 8 LYS H H 1 8.347 0.002 . 1 . . . . 181 K HN . 17387 1 12 . 1 1 8 8 LYS CA C 13 56.596 0.049 . 1 . . . . 181 K CA . 17387 1 13 . 1 1 8 8 LYS CB C 13 33.207 0.004 . 1 . . . . 181 K CB . 17387 1 14 . 1 1 8 8 LYS N N 15 121.649 0.034 . 1 . . . . 181 K N . 17387 1 15 . 1 1 9 9 PHE H H 1 8.325 0.006 . 1 . . . . 182 F HN . 17387 1 16 . 1 1 9 9 PHE CA C 13 57.164 0.071 . 1 . . . . 182 F CA . 17387 1 17 . 1 1 9 9 PHE CB C 13 39.214 0.017 . 1 . . . . 182 F CB . 17387 1 18 . 1 1 9 9 PHE N N 15 120.749 0.039 . 1 . . . . 182 F N . 17387 1 19 . 1 1 10 10 GLU H H 1 8.205 0.008 . 1 . . . . 183 E HN . 17387 1 20 . 1 1 10 10 GLU CA C 13 55.947 0.069 . 1 . . . . 183 E CA . 17387 1 21 . 1 1 10 10 GLU CB C 13 31.804 0.017 . 1 . . . . 183 E CB . 17387 1 22 . 1 1 10 10 GLU N N 15 121.161 0.019 . 1 . . . . 183 E N . 17387 1 23 . 1 1 11 11 ASP H H 1 8.221 0.003 . 1 . . . . 184 D HN . 17387 1 24 . 1 1 11 11 ASP CA C 13 55.506 0.099 . 1 . . . . 184 D CA . 17387 1 25 . 1 1 11 11 ASP CB C 13 41.186 0.011 . 1 . . . . 184 D CB . 17387 1 26 . 1 1 11 11 ASP N N 15 122.916 0.053 . 1 . . . . 184 D N . 17387 1 27 . 1 1 12 12 TRP H H 1 8.559 0.004 . 1 . . . . 185 W HN . 17387 1 28 . 1 1 12 12 TRP HE1 H 1 9.698 0.003 . 1 . . . . 185 W HE1 . 17387 1 29 . 1 1 12 12 TRP CA C 13 54.070 0.011 . 1 . . . . 185 W CA . 17387 1 30 . 1 1 12 12 TRP CB C 13 31.335 0.022 . 1 . . . . 185 W CB . 17387 1 31 . 1 1 12 12 TRP N N 15 118.146 0.023 . 1 . . . . 185 W N . 17387 1 32 . 1 1 12 12 TRP NE1 N 15 130.328 0.025 . 1 . . . . 185 W NE1 . 17387 1 33 . 1 1 13 13 LEU H H 1 8.798 0.007 . 1 . . . . 186 L HN . 17387 1 34 . 1 1 13 13 LEU CA C 13 53.683 0.117 . 1 . . . . 186 L CA . 17387 1 35 . 1 1 13 13 LEU CB C 13 43.397 0.019 . 1 . . . . 186 L CB . 17387 1 36 . 1 1 13 13 LEU N N 15 124.172 0.009 . 1 . . . . 186 L N . 17387 1 37 . 1 1 14 14 CYS H H 1 8.563 0.002 . 1 . . . . 187 C HN . 17387 1 38 . 1 1 14 14 CYS CA C 13 59.714 0.004 . 1 . . . . 187 C CA . 17387 1 39 . 1 1 14 14 CYS CB C 13 31.132 0.003 . 1 . . . . 187 C CB . 17387 1 40 . 1 1 14 14 CYS N N 15 129.072 0.028 . 1 . . . . 187 C N . 17387 1 41 . 1 1 15 15 ASN H H 1 9.194 0.004 . 1 . . . . 188 N HN . 17387 1 42 . 1 1 15 15 ASN CA C 13 55.044 0.051 . 1 . . . . 188 N CA . 17387 1 43 . 1 1 15 15 ASN CB C 13 38.625 0.033 . 1 . . . . 188 N CB . 17387 1 44 . 1 1 15 15 ASN N N 15 128.831 0.030 . 1 . . . . 188 N N . 17387 1 45 . 1 1 16 16 LYS H H 1 9.256 0.004 . 1 . . . . 189 K HN . 17387 1 46 . 1 1 16 16 LYS CA C 13 57.686 0.053 . 1 . . . . 189 K CA . 17387 1 47 . 1 1 16 16 LYS CB C 13 33.020 0.044 . 1 . . . . 189 K CB . 17387 1 48 . 1 1 16 16 LYS N N 15 122.348 0.028 . 1 . . . . 189 K N . 17387 1 49 . 1 1 17 17 CYS H H 1 8.910 0.002 . 1 . . . . 190 C HN . 17387 1 50 . 1 1 17 17 CYS CA C 13 58.921 0.086 . 1 . . . . 190 C CA . 17387 1 51 . 1 1 17 17 CYS CB C 13 32.031 0.016 . 1 . . . . 190 C CB . 17387 1 52 . 1 1 17 17 CYS N N 15 120.023 0.031 . 1 . . . . 190 C N . 17387 1 53 . 1 1 18 18 CYS H H 1 7.876 0.002 . 1 . . . . 191 C HN . 17387 1 54 . 1 1 18 18 CYS CA C 13 61.430 0.000 . 1 . . . . 191 C CA . 17387 1 55 . 1 1 18 18 CYS CB C 13 25.302 0.000 . 1 . . . . 191 C CB . 17387 1 56 . 1 1 18 18 CYS N N 15 116.595 0.030 . 1 . . . . 191 C N . 17387 1 57 . 1 1 19 19 LEU CA C 13 55.703 0.030 . 1 . . . . 192 L CA . 17387 1 58 . 1 1 19 19 LEU CB C 13 43.514 0.108 . 1 . . . . 192 L CB . 17387 1 59 . 1 1 20 20 ASN H H 1 8.476 0.001 . 1 . . . . 193 N HN . 17387 1 60 . 1 1 20 20 ASN CA C 13 53.787 0.061 . 1 . . . . 193 N CA . 17387 1 61 . 1 1 20 20 ASN CB C 13 38.975 0.038 . 1 . . . . 193 N CB . 17387 1 62 . 1 1 20 20 ASN N N 15 124.794 0.027 . 1 . . . . 193 N N . 17387 1 63 . 1 1 21 21 ASN H H 1 9.201 0.006 . 1 . . . . 194 N HN . 17387 1 64 . 1 1 21 21 ASN CA C 13 52.552 0.016 . 1 . . . . 194 N CA . 17387 1 65 . 1 1 21 21 ASN CB C 13 43.423 0.007 . 1 . . . . 194 N CB . 17387 1 66 . 1 1 21 21 ASN N N 15 124.794 0.074 . 1 . . . . 194 N N . 17387 1 67 . 1 1 22 22 PHE H H 1 7.817 0.004 . 1 . . . . 195 F HN . 17387 1 68 . 1 1 22 22 PHE CA C 13 57.183 0.000 . 1 . . . . 195 F CA . 17387 1 69 . 1 1 22 22 PHE CB C 13 39.827 0.000 . 1 . . . . 195 F CB . 17387 1 70 . 1 1 22 22 PHE N N 15 119.285 0.018 . 1 . . . . 195 F N . 17387 1 71 . 1 1 24 24 LYS CA C 13 57.049 0.000 . 1 . . . . 197 K CA . 17387 1 72 . 1 1 24 24 LYS CB C 13 32.411 0.001 . 1 . . . . 197 K CB . 17387 1 73 . 1 1 25 25 ARG H H 1 8.395 0.002 . 1 . . . . 198 R HN . 17387 1 74 . 1 1 25 25 ARG CA C 13 57.334 0.084 . 1 . . . . 198 R CA . 17387 1 75 . 1 1 25 25 ARG CB C 13 31.096 0.012 . 1 . . . . 198 R CB . 17387 1 76 . 1 1 25 25 ARG N N 15 119.864 0.018 . 1 . . . . 198 R N . 17387 1 77 . 1 1 26 26 LEU H H 1 8.834 0.010 . 1 . . . . 199 L HN . 17387 1 78 . 1 1 26 26 LEU CA C 13 55.572 0.058 . 1 . . . . 199 L CA . 17387 1 79 . 1 1 26 26 LEU CB C 13 42.914 0.054 . 1 . . . . 199 L CB . 17387 1 80 . 1 1 26 26 LEU N N 15 122.664 0.067 . 1 . . . . 199 L N . 17387 1 81 . 1 1 27 27 LYS H H 1 7.680 0.008 . 1 . . . . 200 K HN . 17387 1 82 . 1 1 27 27 LYS CA C 13 53.585 0.061 . 1 . . . . 200 K CA . 17387 1 83 . 1 1 27 27 LYS CB C 13 36.288 0.006 . 1 . . . . 200 K CB . 17387 1 84 . 1 1 27 27 LYS N N 15 117.915 0.060 . 1 . . . . 200 K N . 17387 1 85 . 1 1 28 28 CYS H H 1 9.756 0.005 . 1 . . . . 201 C HN . 17387 1 86 . 1 1 28 28 CYS CA C 13 59.418 0.037 . 1 . . . . 201 C CA . 17387 1 87 . 1 1 28 28 CYS CB C 13 31.052 0.022 . 1 . . . . 201 C CB . 17387 1 88 . 1 1 28 28 CYS N N 15 126.409 0.015 . 1 . . . . 201 C N . 17387 1 89 . 1 1 29 29 PHE H H 1 9.142 0.005 . 1 . . . . 202 F HN . 17387 1 90 . 1 1 29 29 PHE CA C 13 60.473 0.049 . 1 . . . . 202 F CA . 17387 1 91 . 1 1 29 29 PHE CB C 13 40.572 0.025 . 1 . . . . 202 F CB . 17387 1 92 . 1 1 29 29 PHE N N 15 131.654 0.014 . 1 . . . . 202 F N . 17387 1 93 . 1 1 30 30 ARG H H 1 8.955 0.004 . 1 . . . . 203 R HN . 17387 1 94 . 1 1 30 30 ARG CA C 13 58.231 0.029 . 1 . . . . 203 R CA . 17387 1 95 . 1 1 30 30 ARG CB C 13 32.834 0.000 . 1 . . . . 203 R CB . 17387 1 96 . 1 1 30 30 ARG N N 15 121.215 0.042 . 1 . . . . 203 R N . 17387 1 97 . 1 1 31 31 CYS H H 1 8.448 0.003 . 1 . . . . 204 C HN . 17387 1 98 . 1 1 31 31 CYS CA C 13 59.176 0.069 . 1 . . . . 204 C CA . 17387 1 99 . 1 1 31 31 CYS CB C 13 32.618 0.008 . 1 . . . . 204 C CB . 17387 1 100 . 1 1 31 31 CYS N N 15 118.779 0.044 . 1 . . . . 204 C N . 17387 1 101 . 1 1 32 32 GLY H H 1 7.697 0.002 . 1 . . . . 205 G HN . 17387 1 102 . 1 1 32 32 GLY CA C 13 46.282 0.022 . 1 . . . . 205 G CA . 17387 1 103 . 1 1 32 32 GLY N N 15 112.543 0.029 . 1 . . . . 205 G N . 17387 1 104 . 1 1 33 33 ALA H H 1 8.879 0.001 . 1 . . . . 206 A HN . 17387 1 105 . 1 1 33 33 ALA CA C 13 53.418 0.047 . 1 . . . . 206 A CA . 17387 1 106 . 1 1 33 33 ALA CB C 13 20.942 0.023 . 1 . . . . 206 A CB . 17387 1 107 . 1 1 33 33 ALA N N 15 126.024 0.015 . 1 . . . . 206 A N . 17387 1 108 . 1 1 34 34 ASP H H 1 8.594 0.002 . 1 . . . . 207 D HN . 17387 1 109 . 1 1 34 34 ASP CA C 13 55.352 0.051 . 1 . . . . 207 D CA . 17387 1 110 . 1 1 34 34 ASP CB C 13 42.561 0.000 . 1 . . . . 207 D CB . 17387 1 111 . 1 1 34 34 ASP N N 15 120.907 0.049 . 1 . . . . 207 D N . 17387 1 112 . 1 1 35 35 LYS H H 1 7.691 0.004 . 1 . . . . 208 K HN . 17387 1 113 . 1 1 35 35 LYS CA C 13 58.300 0.009 . 1 . . . . 208 K CA . 17387 1 114 . 1 1 35 35 LYS CB C 13 32.668 0.012 . 1 . . . . 208 K CB . 17387 1 115 . 1 1 35 35 LYS N N 15 124.114 0.041 . 1 . . . . 208 K N . 17387 1 116 . 1 1 36 36 PHE H H 1 7.904 0.005 . 1 . . . . 209 F HN . 17387 1 117 . 1 1 36 36 PHE CA C 13 57.761 0.099 . 1 . . . . 209 F CA . 17387 1 118 . 1 1 36 36 PHE CB C 13 39.309 0.025 . 1 . . . . 209 F CB . 17387 1 119 . 1 1 36 36 PHE N N 15 119.637 0.181 . 1 . . . . 209 F N . 17387 1 120 . 1 1 37 37 ASP H H 1 7.929 0.002 . 1 . . . . 210 D HN . 17387 1 121 . 1 1 37 37 ASP CA C 13 54.498 0.067 . 1 . . . . 210 D CA . 17387 1 122 . 1 1 37 37 ASP CB C 13 41.399 0.004 . 1 . . . . 210 D CB . 17387 1 123 . 1 1 37 37 ASP N N 15 122.106 0.015 . 1 . . . . 210 D N . 17387 1 124 . 1 1 38 38 SER H H 1 8.083 0.011 . 1 . . . . 211 S HN . 17387 1 125 . 1 1 38 38 SER CA C 13 58.676 0.026 . 1 . . . . 211 S CA . 17387 1 126 . 1 1 38 38 SER CB C 13 64.184 0.015 . 1 . . . . 211 S CB . 17387 1 127 . 1 1 38 38 SER N N 15 116.080 0.102 . 1 . . . . 211 S N . 17387 1 128 . 1 1 39 39 GLU H H 1 8.302 0.003 . 1 . . . . 212 E HN . 17387 1 129 . 1 1 39 39 GLU CA C 13 56.759 0.027 . 1 . . . . 212 E CA . 17387 1 130 . 1 1 39 39 GLU CB C 13 30.276 0.068 . 1 . . . . 212 E CB . 17387 1 131 . 1 1 39 39 GLU N N 15 122.696 0.034 . 1 . . . . 212 E N . 17387 1 132 . 1 1 40 40 GLN H H 1 7.960 0.002 . 1 . . . . 213 Q HN . 17387 1 133 . 1 1 40 40 GLN CA C 13 57.543 0.000 . 1 . . . . 213 Q CA . 17387 1 134 . 1 1 40 40 GLN CB C 13 30.181 0.000 . 1 . . . . 213 Q CB . 17387 1 135 . 1 1 40 40 GLN N N 15 126.353 0.015 . 1 . . . . 213 Q N . 17387 1 stop_ save_