################################### # 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 17411 _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' . . . 17411 1 2 '3D CBCA(CO)NH' . . . 17411 1 3 '3D HNCACB' . . . 17411 1 4 '3D HNCA' . . . 17411 1 5 '3D HN(CO)CA' . . . 17411 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 2 2 PRO CA C 13 62.632 0.000 . 1 . . . . 215 P CA . 17411 1 2 . 1 1 2 2 PRO CB C 13 31.295 0.000 . 1 . . . . 215 P CB . 17411 1 3 . 1 1 3 3 GLY H H 1 8.581 0.014 . 1 . . . . 216 G H . 17411 1 4 . 1 1 3 3 GLY CA C 13 44.349 0.062 . 1 . . . . 216 G CA . 17411 1 5 . 1 1 3 3 GLY N N 15 110.141 0.067 . 1 . . . . 216 G N . 17411 1 6 . 1 1 4 4 SER H H 1 8.106 0.018 . 1 . . . . 217 S H . 17411 1 7 . 1 1 4 4 SER CA C 13 57.758 0.322 . 1 . . . . 217 S CA . 17411 1 8 . 1 1 4 4 SER CB C 13 63.092 0.043 . 1 . . . . 217 S CB . 17411 1 9 . 1 1 4 4 SER N N 15 115.457 0.219 . 1 . . . . 217 S N . 17411 1 10 . 1 1 5 5 VAL H H 1 8.200 0.008 . 1 . . . . 218 V H . 17411 1 11 . 1 1 5 5 VAL CA C 13 61.830 0.031 . 1 . . . . 218 V CA . 17411 1 12 . 1 1 5 5 VAL CB C 13 31.731 0.158 . 1 . . . . 218 V CB . 17411 1 13 . 1 1 5 5 VAL N N 15 121.413 0.044 . 1 . . . . 218 V N . 17411 1 14 . 1 1 6 6 ASP H H 1 8.233 0.010 . 1 . . . . 219 D H . 17411 1 15 . 1 1 6 6 ASP CA C 13 53.644 0.035 . 1 . . . . 219 D CA . 17411 1 16 . 1 1 6 6 ASP CB C 13 40.266 0.067 . 1 . . . . 219 D CB . 17411 1 17 . 1 1 6 6 ASP N N 15 123.146 0.029 . 1 . . . . 219 D N . 17411 1 18 . 1 1 7 7 GLU H H 1 8.217 0.012 . 1 . . . . 220 E H . 17411 1 19 . 1 1 7 7 GLU CA C 13 56.476 0.000 . 1 . . . . 220 E CA . 17411 1 20 . 1 1 7 7 GLU CB C 13 29.186 0.000 . 1 . . . . 220 E CB . 17411 1 21 . 1 1 7 7 GLU N N 15 121.917 0.062 . 1 . . . . 220 E N . 17411 1 22 . 1 1 8 8 LYS CA C 13 55.884 0.000 . 1 . . . . 221 K CA . 17411 1 23 . 1 1 8 8 LYS CB C 13 31.643 0.065 . 1 . . . . 221 K CB . 17411 1 24 . 1 1 9 9 ARG H H 1 8.030 0.006 . 1 . . . . 222 R H . 17411 1 25 . 1 1 9 9 ARG CA C 13 55.507 0.017 . 1 . . . . 222 R CA . 17411 1 26 . 1 1 9 9 ARG CB C 13 29.807 0.074 . 1 . . . . 222 R CB . 17411 1 27 . 1 1 9 9 ARG N N 15 121.148 0.067 . 1 . . . . 222 R N . 17411 1 28 . 1 1 10 10 LYS H H 1 8.175 0.011 . 1 . . . . 223 K H . 17411 1 29 . 1 1 10 10 LYS CA C 13 55.615 0.068 . 1 . . . . 223 K CA . 17411 1 30 . 1 1 10 10 LYS CB C 13 32.296 0.000 . 1 . . . . 223 K CB . 17411 1 31 . 1 1 10 10 LYS N N 15 122.617 0.128 . 1 . . . . 223 K N . 17411 1 32 . 1 1 11 11 LYS H H 1 8.199 0.012 . 1 . . . . 224 K H . 17411 1 33 . 1 1 11 11 LYS CA C 13 55.743 0.004 . 1 . . . . 224 K CA . 17411 1 34 . 1 1 11 11 LYS CB C 13 32.102 0.082 . 1 . . . . 224 K CB . 17411 1 35 . 1 1 11 11 LYS N N 15 122.836 0.080 . 1 . . . . 224 K N . 17411 1 36 . 1 1 12 12 ARG H H 1 8.094 0.009 . 1 . . . . 225 R H . 17411 1 37 . 1 1 12 12 ARG CA C 13 54.873 0.017 . 1 . . . . 225 R CA . 17411 1 38 . 1 1 12 12 ARG CB C 13 30.178 0.133 . 1 . . . . 225 R CB . 17411 1 39 . 1 1 12 12 ARG N N 15 121.818 0.035 . 1 . . . . 225 R N . 17411 1 40 . 1 1 13 13 ASP H H 1 8.255 0.006 . 1 . . . . 226 D H . 17411 1 41 . 1 1 13 13 ASP CA C 13 53.519 0.027 . 1 . . . . 226 D CA . 17411 1 42 . 1 1 13 13 ASP CB C 13 40.242 0.045 . 1 . . . . 226 D CB . 17411 1 43 . 1 1 13 13 ASP N N 15 121.542 0.026 . 1 . . . . 226 D N . 17411 1 44 . 1 1 14 14 ILE H H 1 8.019 0.008 . 1 . . . . 227 I H . 17411 1 45 . 1 1 14 14 ILE CA C 13 57.343 0.005 . 1 . . . . 227 I CA . 17411 1 46 . 1 1 14 14 ILE CB C 13 38.290 0.000 . 1 . . . . 227 I CB . 17411 1 47 . 1 1 14 14 ILE N N 15 122.098 0.031 . 1 . . . . 227 I N . 17411 1 48 . 1 1 15 15 PRO CA C 13 61.780 0.022 . 1 . . . . 228 P CA . 17411 1 49 . 1 1 15 15 PRO CB C 13 30.819 0.072 . 1 . . . . 228 P CB . 17411 1 50 . 1 1 16 16 ASP H H 1 8.487 0.005 . 1 . . . . 229 D H . 17411 1 51 . 1 1 16 16 ASP CA C 13 56.828 0.005 . 1 . . . . 229 D CA . 17411 1 52 . 1 1 16 16 ASP CB C 13 39.340 0.058 . 1 . . . . 229 D CB . 17411 1 53 . 1 1 16 16 ASP N N 15 122.853 0.043 . 1 . . . . 229 D N . 17411 1 54 . 1 1 17 17 TYR H H 1 6.542 0.018 . 1 . . . . 230 Y H . 17411 1 55 . 1 1 17 17 TYR CA C 13 56.309 0.030 . 1 . . . . 230 Y CA . 17411 1 56 . 1 1 17 17 TYR CB C 13 35.340 0.128 . 1 . . . . 230 Y CB . 17411 1 57 . 1 1 17 17 TYR N N 15 112.037 0.026 . 1 . . . . 230 Y N . 17411 1 58 . 1 1 18 18 LEU H H 1 6.902 0.015 . 1 . . . . 231 L H . 17411 1 59 . 1 1 18 18 LEU CA C 13 53.674 0.014 . 1 . . . . 231 L CA . 17411 1 60 . 1 1 18 18 LEU CB C 13 40.385 0.030 . 1 . . . . 231 L CB . 17411 1 61 . 1 1 18 18 LEU N N 15 118.288 0.036 . 1 . . . . 231 L N . 17411 1 62 . 1 1 19 19 CYS H H 1 7.199 0.025 . 1 . . . . 232 C H . 17411 1 63 . 1 1 19 19 CYS CA C 13 56.704 0.054 . 1 . . . . 232 C CA . 17411 1 64 . 1 1 19 19 CYS CB C 13 28.849 0.070 . 1 . . . . 232 C CB . 17411 1 65 . 1 1 19 19 CYS N N 15 115.018 0.049 . 1 . . . . 232 C N . 17411 1 66 . 1 1 20 20 GLY H H 1 8.138 0.018 . 1 . . . . 233 G H . 17411 1 67 . 1 1 20 20 GLY CA C 13 45.398 0.006 . 1 . . . . 233 G CA . 17411 1 68 . 1 1 20 20 GLY N N 15 109.679 0.062 . 1 . . . . 233 G N . 17411 1 69 . 1 1 23 23 SER CA C 13 57.817 0.000 . 1 . . . . 236 S CA . 17411 1 70 . 1 1 23 23 SER CB C 13 63.436 0.000 . 1 . . . . 236 S CB . 17411 1 71 . 1 1 24 24 PHE H H 1 7.596 0.014 . 1 . . . . 237 F H . 17411 1 72 . 1 1 24 24 PHE CA C 13 58.231 0.053 . 1 . . . . 237 F CA . 17411 1 73 . 1 1 24 24 PHE CB C 13 35.769 0.066 . 1 . . . . 237 F CB . 17411 1 74 . 1 1 24 24 PHE N N 15 117.028 0.167 . 1 . . . . 237 F N . 17411 1 75 . 1 1 25 25 GLU H H 1 7.897 0.040 . 1 . . . . 238 E H . 17411 1 76 . 1 1 25 25 GLU CA C 13 53.548 0.023 . 1 . . . . 238 E CA . 17411 1 77 . 1 1 25 25 GLU CB C 13 32.048 0.051 . 1 . . . . 238 E CB . 17411 1 78 . 1 1 25 25 GLU N N 15 117.750 0.057 . 1 . . . . 238 E N . 17411 1 79 . 1 1 26 26 LEU H H 1 8.596 0.013 . 1 . . . . 239 L H . 17411 1 80 . 1 1 26 26 LEU CA C 13 55.175 0.042 . 1 . . . . 239 L CA . 17411 1 81 . 1 1 26 26 LEU CB C 13 41.765 0.042 . 1 . . . . 239 L CB . 17411 1 82 . 1 1 26 26 LEU N N 15 124.045 0.113 . 1 . . . . 239 L N . 17411 1 83 . 1 1 27 27 MET H H 1 7.692 0.012 . 1 . . . . 240 M H . 17411 1 84 . 1 1 27 27 MET CA C 13 56.001 0.014 . 1 . . . . 240 M CA . 17411 1 85 . 1 1 27 27 MET CB C 13 34.742 0.058 . 1 . . . . 240 M CB . 17411 1 86 . 1 1 27 27 MET N N 15 124.860 0.102 . 1 . . . . 240 M N . 17411 1 87 . 1 1 28 28 ARG H H 1 8.389 0.041 . 1 . . . . 241 R H . 17411 1 88 . 1 1 28 28 ARG CA C 13 55.913 0.077 . 1 . . . . 241 R CA . 17411 1 89 . 1 1 28 28 ARG CB C 13 30.173 0.213 . 1 . . . . 241 R CB . 17411 1 90 . 1 1 28 28 ARG N N 15 119.111 0.081 . 1 . . . . 241 R N . 17411 1 91 . 1 1 29 29 GLU H H 1 9.220 0.026 . 1 . . . . 242 E H . 17411 1 92 . 1 1 29 29 GLU CA C 13 52.477 0.037 . 1 . . . . 242 E CA . 17411 1 93 . 1 1 29 29 GLU CB C 13 29.977 0.000 . 1 . . . . 242 E CB . 17411 1 94 . 1 1 29 29 GLU N N 15 120.580 0.042 . 1 . . . . 242 E N . 17411 1 95 . 1 1 30 30 PRO CA C 13 62.048 0.011 . 1 . . . . 243 P CA . 17411 1 96 . 1 1 30 30 PRO CB C 13 31.798 0.112 . 1 . . . . 243 P CB . 17411 1 97 . 1 1 31 31 CYS H H 1 9.951 0.011 . 1 . . . . 244 C H . 17411 1 98 . 1 1 31 31 CYS CA C 13 56.414 0.020 . 1 . . . . 244 C CA . 17411 1 99 . 1 1 31 31 CYS CB C 13 30.466 0.082 . 1 . . . . 244 C CB . 17411 1 100 . 1 1 31 31 CYS N N 15 124.458 0.027 . 1 . . . . 244 C N . 17411 1 101 . 1 1 32 32 ILE H H 1 10.043 0.015 . 1 . . . . 245 I H . 17411 1 102 . 1 1 32 32 ILE CA C 13 57.647 0.009 . 1 . . . . 245 I CA . 17411 1 103 . 1 1 32 32 ILE CB C 13 42.960 0.109 . 1 . . . . 245 I CB . 17411 1 104 . 1 1 32 32 ILE N N 15 125.143 0.039 . 1 . . . . 245 I N . 17411 1 105 . 1 1 33 33 THR H H 1 8.118 0.014 . 1 . . . . 246 T H . 17411 1 106 . 1 1 33 33 THR CB C 13 68.044 0.000 . 1 . . . . 246 T CB . 17411 1 107 . 1 1 33 33 THR N N 15 115.166 0.095 . 1 . . . . 246 T N . 17411 1 108 . 1 1 34 34 PRO CA C 13 64.422 0.022 . 1 . . . . 247 P CA . 17411 1 109 . 1 1 34 34 PRO CB C 13 30.840 0.060 . 1 . . . . 247 P CB . 17411 1 110 . 1 1 35 35 SER H H 1 7.796 0.013 . 1 . . . . 248 S H . 17411 1 111 . 1 1 35 35 SER CA C 13 58.778 0.012 . 1 . . . . 248 S CA . 17411 1 112 . 1 1 35 35 SER CB C 13 63.037 0.061 . 1 . . . . 248 S CB . 17411 1 113 . 1 1 35 35 SER N N 15 109.625 0.023 . 1 . . . . 248 S N . 17411 1 114 . 1 1 36 36 GLY H H 1 8.785 0.014 . 1 . . . . 249 G H . 17411 1 115 . 1 1 36 36 GLY CA C 13 44.705 0.181 . 1 . . . . 249 G CA . 17411 1 116 . 1 1 36 36 GLY N N 15 110.239 0.053 . 1 . . . . 249 G N . 17411 1 117 . 1 1 37 37 ILE H H 1 6.834 0.014 . 1 . . . . 250 I H . 17411 1 118 . 1 1 37 37 ILE CA C 13 58.516 0.030 . 1 . . . . 250 I CA . 17411 1 119 . 1 1 37 37 ILE CB C 13 36.345 0.073 . 1 . . . . 250 I CB . 17411 1 120 . 1 1 37 37 ILE N N 15 120.000 0.041 . 1 . . . . 250 I N . 17411 1 121 . 1 1 38 38 THR H H 1 7.379 0.017 . 1 . . . . 251 T H . 17411 1 122 . 1 1 38 38 THR CA C 13 61.697 0.026 . 1 . . . . 251 T CA . 17411 1 123 . 1 1 38 38 THR CB C 13 67.872 0.072 . 1 . . . . 251 T CB . 17411 1 124 . 1 1 38 38 THR N N 15 123.518 0.049 . 1 . . . . 251 T N . 17411 1 125 . 1 1 39 39 TYR H H 1 9.185 0.012 . 1 . . . . 252 Y H . 17411 1 126 . 1 1 39 39 TYR CA C 13 55.364 0.011 . 1 . . . . 252 Y CA . 17411 1 127 . 1 1 39 39 TYR CB C 13 43.322 0.065 . 1 . . . . 252 Y CB . 17411 1 128 . 1 1 39 39 TYR N N 15 124.225 0.043 . 1 . . . . 252 Y N . 17411 1 129 . 1 1 40 40 ASP H H 1 9.592 0.036 . 1 . . . . 253 D H . 17411 1 130 . 1 1 40 40 ASP CA C 13 53.874 0.034 . 1 . . . . 253 D CA . 17411 1 131 . 1 1 40 40 ASP CB C 13 41.229 0.053 . 1 . . . . 253 D CB . 17411 1 132 . 1 1 40 40 ASP N N 15 123.651 0.211 . 1 . . . . 253 D N . 17411 1 133 . 1 1 41 41 ARG H H 1 8.825 0.010 . 1 . . . . 254 R H . 17411 1 134 . 1 1 41 41 ARG CA C 13 60.029 0.017 . 1 . . . . 254 R CA . 17411 1 135 . 1 1 41 41 ARG CB C 13 29.202 0.131 . 1 . . . . 254 R CB . 17411 1 136 . 1 1 41 41 ARG N N 15 129.002 0.079 . 1 . . . . 254 R N . 17411 1 137 . 1 1 42 42 LYS H H 1 8.913 0.019 . 1 . . . . 255 K H . 17411 1 138 . 1 1 42 42 LYS CA C 13 58.483 0.034 . 1 . . . . 255 K CA . 17411 1 139 . 1 1 42 42 LYS CB C 13 30.535 0.087 . 1 . . . . 255 K CB . 17411 1 140 . 1 1 42 42 LYS N N 15 115.682 0.050 . 1 . . . . 255 K N . 17411 1 141 . 1 1 43 43 ASP H H 1 7.200 0.027 . 1 . . . . 256 D H . 17411 1 142 . 1 1 43 43 ASP CA C 13 56.334 0.011 . 1 . . . . 256 D CA . 17411 1 143 . 1 1 43 43 ASP CB C 13 40.605 0.044 . 1 . . . . 256 D CB . 17411 1 144 . 1 1 43 43 ASP N N 15 117.954 0.075 . 1 . . . . 256 D N . 17411 1 145 . 1 1 44 44 ILE H H 1 7.886 0.066 . 1 . . . . 257 I H . 17411 1 146 . 1 1 44 44 ILE CA C 13 58.702 0.051 . 1 . . . . 257 I CA . 17411 1 147 . 1 1 44 44 ILE CB C 13 36.920 0.062 . 1 . . . . 257 I CB . 17411 1 148 . 1 1 44 44 ILE N N 15 119.219 0.062 . 1 . . . . 257 I N . 17411 1 149 . 1 1 45 45 GLU H H 1 8.608 0.014 . 1 . . . . 258 E H . 17411 1 150 . 1 1 45 45 GLU CA C 13 60.293 0.026 . 1 . . . . 258 E CA . 17411 1 151 . 1 1 45 45 GLU CB C 13 27.699 0.133 . 1 . . . . 258 E CB . 17411 1 152 . 1 1 45 45 GLU N N 15 123.548 0.072 . 1 . . . . 258 E N . 17411 1 153 . 1 1 46 46 GLU H H 1 7.600 0.024 . 1 . . . . 259 E H . 17411 1 154 . 1 1 46 46 GLU CA C 13 59.043 0.009 . 1 . . . . 259 E CA . 17411 1 155 . 1 1 46 46 GLU CB C 13 28.233 0.000 . 1 . . . . 259 E CB . 17411 1 156 . 1 1 46 46 GLU N N 15 119.335 0.045 . 1 . . . . 259 E N . 17411 1 157 . 1 1 47 47 HIS CA C 13 60.111 0.003 . 1 . . . . 260 H CA . 17411 1 158 . 1 1 47 47 HIS CB C 13 30.545 0.000 . 1 . . . . 260 H CB . 17411 1 159 . 1 1 48 48 LEU H H 1 8.138 0.008 . 1 . . . . 261 L H . 17411 1 160 . 1 1 48 48 LEU CA C 13 55.809 0.029 . 1 . . . . 261 L CA . 17411 1 161 . 1 1 48 48 LEU CB C 13 40.961 0.110 . 1 . . . . 261 L CB . 17411 1 162 . 1 1 48 48 LEU N N 15 118.952 0.153 . 1 . . . . 261 L N . 17411 1 163 . 1 1 49 49 GLN H H 1 7.409 0.012 . 1 . . . . 262 Q H . 17411 1 164 . 1 1 49 49 GLN CA C 13 56.780 0.069 . 1 . . . . 262 Q CA . 17411 1 165 . 1 1 49 49 GLN CB C 13 28.801 0.061 . 1 . . . . 262 Q CB . 17411 1 166 . 1 1 49 49 GLN N N 15 114.081 0.024 . 1 . . . . 262 Q N . 17411 1 167 . 1 1 50 50 ARG H H 1 8.356 0.009 . 1 . . . . 263 R H . 17411 1 168 . 1 1 50 50 ARG CA C 13 56.403 0.119 . 1 . . . . 263 R CA . 17411 1 169 . 1 1 50 50 ARG CB C 13 31.056 0.074 . 1 . . . . 263 R CB . 17411 1 170 . 1 1 50 50 ARG N N 15 115.961 0.031 . 1 . . . . 263 R N . 17411 1 171 . 1 1 51 51 VAL H H 1 8.372 0.010 . 1 . . . . 264 V H . 17411 1 172 . 1 1 51 51 VAL CA C 13 63.668 0.009 . 1 . . . . 264 V CA . 17411 1 173 . 1 1 51 51 VAL CB C 13 30.628 0.000 . 1 . . . . 264 V CB . 17411 1 174 . 1 1 51 51 VAL N N 15 121.565 0.038 . 1 . . . . 264 V N . 17411 1 175 . 1 1 52 52 GLY H H 1 7.175 0.018 . 1 . . . . 265 G H . 17411 1 176 . 1 1 52 52 GLY CA C 13 44.335 0.039 . 1 . . . . 265 G CA . 17411 1 177 . 1 1 52 52 GLY N N 15 105.198 0.122 . 1 . . . . 265 G N . 17411 1 178 . 1 1 53 53 HIS H H 1 8.364 0.052 . 1 . . . . 266 H H . 17411 1 179 . 1 1 53 53 HIS CA C 13 53.095 0.021 . 1 . . . . 266 H CA . 17411 1 180 . 1 1 53 53 HIS CB C 13 26.973 0.147 . 1 . . . . 266 H CB . 17411 1 181 . 1 1 53 53 HIS N N 15 118.952 0.194 . 1 . . . . 266 H N . 17411 1 182 . 1 1 54 54 PHE H H 1 7.890 0.011 . 1 . . . . 267 F H . 17411 1 183 . 1 1 54 54 PHE CA C 13 54.765 0.062 . 1 . . . . 267 F CA . 17411 1 184 . 1 1 54 54 PHE CB C 13 40.114 0.057 . 1 . . . . 267 F CB . 17411 1 185 . 1 1 54 54 PHE N N 15 118.496 0.070 . 1 . . . . 267 F N . 17411 1 186 . 1 1 55 55 ASP H H 1 8.984 0.017 . 1 . . . . 268 D H . 17411 1 187 . 1 1 55 55 ASP CA C 13 51.200 0.002 . 1 . . . . 268 D CA . 17411 1 188 . 1 1 55 55 ASP CB C 13 43.326 0.000 . 1 . . . . 268 D CB . 17411 1 189 . 1 1 55 55 ASP N N 15 123.170 0.074 . 1 . . . . 268 D N . 17411 1 190 . 1 1 56 56 PRO CA C 13 64.549 0.000 . 1 . . . . 269 P CA . 17411 1 191 . 1 1 56 56 PRO CB C 13 30.986 0.000 . 1 . . . . 269 P CB . 17411 1 192 . 1 1 57 57 VAL H H 1 8.037 0.010 . 1 . . . . 270 V H . 17411 1 193 . 1 1 57 57 VAL CA C 13 64.326 0.079 . 1 . . . . 270 V CA . 17411 1 194 . 1 1 57 57 VAL CB C 13 31.597 0.086 . 1 . . . . 270 V CB . 17411 1 195 . 1 1 57 57 VAL N N 15 116.587 0.035 . 1 . . . . 270 V N . 17411 1 196 . 1 1 58 58 THR H H 1 7.918 0.012 . 1 . . . . 271 T H . 17411 1 197 . 1 1 58 58 THR CA C 13 61.887 0.017 . 1 . . . . 271 T CA . 17411 1 198 . 1 1 58 58 THR CB C 13 69.351 0.099 . 1 . . . . 271 T CB . 17411 1 199 . 1 1 58 58 THR N N 15 108.121 0.060 . 1 . . . . 271 T N . 17411 1 200 . 1 1 59 59 ARG H H 1 8.842 0.019 . 1 . . . . 272 R H . 17411 1 201 . 1 1 59 59 ARG CA C 13 57.122 0.016 . 1 . . . . 272 R CA . 17411 1 202 . 1 1 59 59 ARG CB C 13 25.771 0.096 . 1 . . . . 272 R CB . 17411 1 203 . 1 1 59 59 ARG N N 15 115.848 0.050 . 1 . . . . 272 R N . 17411 1 204 . 1 1 60 60 SER H H 1 7.680 0.030 . 1 . . . . 273 S H . 17411 1 205 . 1 1 60 60 SER CA C 13 56.642 0.025 . 1 . . . . 273 S CA . 17411 1 206 . 1 1 60 60 SER CB C 13 61.980 0.000 . 1 . . . . 273 S CB . 17411 1 207 . 1 1 60 60 SER N N 15 116.363 0.044 . 1 . . . . 273 S N . 17411 1 208 . 1 1 61 61 PRO CA C 13 63.499 0.027 . 1 . . . . 274 P CA . 17411 1 209 . 1 1 61 61 PRO CB C 13 31.039 0.090 . 1 . . . . 274 P CB . 17411 1 210 . 1 1 62 62 LEU H H 1 7.554 0.010 . 1 . . . . 275 L H . 17411 1 211 . 1 1 62 62 LEU CA C 13 53.879 0.049 . 1 . . . . 275 L CA . 17411 1 212 . 1 1 62 62 LEU CB C 13 45.513 0.022 . 1 . . . . 275 L CB . 17411 1 213 . 1 1 62 62 LEU N N 15 126.382 0.062 . 1 . . . . 275 L N . 17411 1 214 . 1 1 63 63 THR H H 1 7.748 0.017 . 1 . . . . 276 T H . 17411 1 215 . 1 1 63 63 THR CA C 13 58.146 0.050 . 1 . . . . 276 T CA . 17411 1 216 . 1 1 63 63 THR CB C 13 71.164 0.042 . 1 . . . . 276 T CB . 17411 1 217 . 1 1 63 63 THR N N 15 111.181 0.100 . 1 . . . . 276 T N . 17411 1 218 . 1 1 64 64 GLN H H 1 9.135 0.041 . 1 . . . . 277 Q H . 17411 1 219 . 1 1 64 64 GLN CA C 13 58.438 0.051 . 1 . . . . 277 Q CA . 17411 1 220 . 1 1 64 64 GLN CB C 13 27.109 0.065 . 1 . . . . 277 Q CB . 17411 1 221 . 1 1 64 64 GLN N N 15 120.721 0.066 . 1 . . . . 277 Q N . 17411 1 222 . 1 1 65 65 GLU H H 1 8.742 0.021 . 1 . . . . 278 E H . 17411 1 223 . 1 1 65 65 GLU CA C 13 57.869 0.056 . 1 . . . . 278 E CA . 17411 1 224 . 1 1 65 65 GLU CB C 13 27.683 0.146 . 1 . . . . 278 E CB . 17411 1 225 . 1 1 65 65 GLU N N 15 117.463 0.047 . 1 . . . . 278 E N . 17411 1 226 . 1 1 66 66 GLN H H 1 7.577 0.014 . 1 . . . . 279 Q H . 17411 1 227 . 1 1 66 66 GLN CA C 13 55.093 0.038 . 1 . . . . 279 Q CA . 17411 1 228 . 1 1 66 66 GLN CB C 13 29.904 0.103 . 1 . . . . 279 Q CB . 17411 1 229 . 1 1 66 66 GLN N N 15 116.386 0.055 . 1 . . . . 279 Q N . 17411 1 230 . 1 1 67 67 LEU H H 1 6.968 0.014 . 1 . . . . 280 L H . 17411 1 231 . 1 1 67 67 LEU CA C 13 54.011 0.041 . 1 . . . . 280 L CA . 17411 1 232 . 1 1 67 67 LEU CB C 13 41.216 0.069 . 1 . . . . 280 L CB . 17411 1 233 . 1 1 67 67 LEU N N 15 116.590 0.034 . 1 . . . . 280 L N . 17411 1 234 . 1 1 68 68 ILE H H 1 8.418 0.020 . 1 . . . . 281 I H . 17411 1 235 . 1 1 68 68 ILE CA C 13 57.005 0.006 . 1 . . . . 281 I CA . 17411 1 236 . 1 1 68 68 ILE CB C 13 41.138 0.000 . 1 . . . . 281 I CB . 17411 1 237 . 1 1 68 68 ILE N N 15 126.147 0.042 . 1 . . . . 281 I N . 17411 1 238 . 1 1 69 69 PRO CA C 13 62.822 0.000 . 1 . . . . 282 P CA . 17411 1 239 . 1 1 70 70 ASN H H 1 8.205 0.005 . 1 . . . . 283 N H . 17411 1 240 . 1 1 70 70 ASN CA C 13 48.898 0.069 . 1 . . . . 283 N CA . 17411 1 241 . 1 1 70 70 ASN CB C 13 35.661 0.043 . 1 . . . . 283 N CB . 17411 1 242 . 1 1 70 70 ASN N N 15 121.646 0.079 . 1 . . . . 283 N N . 17411 1 243 . 1 1 71 71 LEU H H 1 7.204 0.021 . 1 . . . . 284 L H . 17411 1 244 . 1 1 71 71 LEU CA C 13 57.976 0.023 . 1 . . . . 284 L CA . 17411 1 245 . 1 1 71 71 LEU CB C 13 39.318 0.114 . 1 . . . . 284 L CB . 17411 1 246 . 1 1 71 71 LEU N N 15 120.898 0.076 . 1 . . . . 284 L N . 17411 1 247 . 1 1 72 72 ALA H H 1 9.235 0.008 . 1 . . . . 285 A H . 17411 1 248 . 1 1 72 72 ALA CA C 13 54.027 0.024 . 1 . . . . 285 A CA . 17411 1 249 . 1 1 72 72 ALA CB C 13 17.142 0.021 . 1 . . . . 285 A CB . 17411 1 250 . 1 1 72 72 ALA N N 15 123.260 0.031 . 1 . . . . 285 A N . 17411 1 251 . 1 1 73 73 MET H H 1 6.669 0.015 . 1 . . . . 286 M H . 17411 1 252 . 1 1 73 73 MET CA C 13 54.336 0.019 . 1 . . . . 286 M CA . 17411 1 253 . 1 1 73 73 MET CB C 13 29.055 0.036 . 1 . . . . 286 M CB . 17411 1 254 . 1 1 73 73 MET N N 15 113.342 0.061 . 1 . . . . 286 M N . 17411 1 255 . 1 1 74 74 LYS H H 1 7.761 0.013 . 1 . . . . 287 K H . 17411 1 256 . 1 1 74 74 LYS CA C 13 58.460 0.073 . 1 . . . . 287 K CA . 17411 1 257 . 1 1 74 74 LYS CB C 13 30.843 0.071 . 1 . . . . 287 K CB . 17411 1 258 . 1 1 74 74 LYS N N 15 121.132 0.060 . 1 . . . . 287 K N . 17411 1 259 . 1 1 75 75 GLU H H 1 7.501 0.017 . 1 . . . . 288 E H . 17411 1 260 . 1 1 75 75 GLU CA C 13 59.200 0.058 . 1 . . . . 288 E CA . 17411 1 261 . 1 1 75 75 GLU CB C 13 28.442 0.173 . 1 . . . . 288 E CB . 17411 1 262 . 1 1 75 75 GLU N N 15 118.091 0.025 . 1 . . . . 288 E N . 17411 1 263 . 1 1 76 76 VAL H H 1 7.658 0.030 . 1 . . . . 289 V H . 17411 1 264 . 1 1 76 76 VAL CA C 13 60.044 0.000 . 1 . . . . 289 V CA . 17411 1 265 . 1 1 76 76 VAL CB C 13 30.521 0.000 . 1 . . . . 289 V CB . 17411 1 266 . 1 1 76 76 VAL N N 15 120.073 0.125 . 1 . . . . 289 V N . 17411 1 267 . 1 1 77 77 ILE H H 1 7.660 0.011 . 1 . . . . 290 I H . 17411 1 268 . 1 1 77 77 ILE CA C 13 65.312 0.024 . 1 . . . . 290 I CA . 17411 1 269 . 1 1 77 77 ILE CB C 13 37.653 0.000 . 1 . . . . 290 I CB . 17411 1 270 . 1 1 77 77 ILE N N 15 120.396 0.103 . 1 . . . . 290 I N . 17411 1 271 . 1 1 78 78 ASP H H 1 8.786 0.007 . 1 . . . . 291 D H . 17411 1 272 . 1 1 78 78 ASP CA C 13 56.717 0.054 . 1 . . . . 291 D CA . 17411 1 273 . 1 1 78 78 ASP CB C 13 38.798 0.060 . 1 . . . . 291 D CB . 17411 1 274 . 1 1 78 78 ASP N N 15 120.688 0.053 . 1 . . . . 291 D N . 17411 1 275 . 1 1 79 79 ALA H H 1 7.718 0.121 . 1 . . . . 292 A H . 17411 1 276 . 1 1 79 79 ALA CA C 13 54.283 0.006 . 1 . . . . 292 A CA . 17411 1 277 . 1 1 79 79 ALA CB C 13 17.387 0.000 . 1 . . . . 292 A CB . 17411 1 278 . 1 1 79 79 ALA N N 15 123.010 0.241 . 1 . . . . 292 A N . 17411 1 279 . 1 1 80 80 PHE H H 1 8.138 0.035 . 1 . . . . 293 F H . 17411 1 280 . 1 1 80 80 PHE CA C 13 61.209 0.033 . 1 . . . . 293 F CA . 17411 1 281 . 1 1 80 80 PHE CB C 13 38.232 0.000 . 1 . . . . 293 F CB . 17411 1 282 . 1 1 80 80 PHE N N 15 118.942 0.005 . 1 . . . . 293 F N . 17411 1 283 . 1 1 81 81 ILE H H 1 8.827 0.014 . 1 . . . . 294 I H . 17411 1 284 . 1 1 81 81 ILE CA C 13 64.435 0.024 . 1 . . . . 294 I CA . 17411 1 285 . 1 1 81 81 ILE CB C 13 37.299 0.069 . 1 . . . . 294 I CB . 17411 1 286 . 1 1 81 81 ILE N N 15 120.344 0.041 . 1 . . . . 294 I N . 17411 1 287 . 1 1 82 82 SER H H 1 7.861 0.020 . 1 . . . . 295 S H . 17411 1 288 . 1 1 82 82 SER CA C 13 60.399 0.045 . 1 . . . . 295 S CA . 17411 1 289 . 1 1 82 82 SER CB C 13 62.212 0.064 . 1 . . . . 295 S CB . 17411 1 290 . 1 1 82 82 SER N N 15 114.649 0.039 . 1 . . . . 295 S N . 17411 1 291 . 1 1 83 83 GLU H H 1 7.867 0.011 . 1 . . . . 296 E H . 17411 1 292 . 1 1 83 83 GLU CA C 13 56.897 0.035 . 1 . . . . 296 E CA . 17411 1 293 . 1 1 83 83 GLU CB C 13 29.351 0.080 . 1 . . . . 296 E CB . 17411 1 294 . 1 1 83 83 GLU N N 15 119.340 0.052 . 1 . . . . 296 E N . 17411 1 295 . 1 1 84 84 ASN H H 1 7.449 0.012 . 1 . . . . 297 N H . 17411 1 296 . 1 1 84 84 ASN CA C 13 52.504 0.014 . 1 . . . . 297 N CA . 17411 1 297 . 1 1 84 84 ASN CB C 13 38.088 0.115 . 1 . . . . 297 N CB . 17411 1 298 . 1 1 84 84 ASN N N 15 116.031 0.056 . 1 . . . . 297 N N . 17411 1 299 . 1 1 85 85 GLY H H 1 8.003 0.012 . 1 . . . . 298 G H . 17411 1 300 . 1 1 85 85 GLY CA C 13 45.896 0.050 . 1 . . . . 298 G CA . 17411 1 301 . 1 1 85 85 GLY N N 15 108.993 0.036 . 1 . . . . 298 G N . 17411 1 302 . 1 1 86 86 TRP H H 1 7.555 0.009 . 1 . . . . 299 W H . 17411 1 303 . 1 1 86 86 TRP HE1 H 1 10.199 0.015 . 1 . . . . 299 W HE1 . 17411 1 304 . 1 1 86 86 TRP CA C 13 56.164 0.028 . 1 . . . . 299 W CA . 17411 1 305 . 1 1 86 86 TRP CB C 13 28.658 0.096 . 1 . . . . 299 W CB . 17411 1 306 . 1 1 86 86 TRP N N 15 119.219 0.041 . 1 . . . . 299 W N . 17411 1 307 . 1 1 86 86 TRP NE1 N 15 129.904 0.032 . 1 . . . . 299 W NE1 . 17411 1 308 . 1 1 87 87 VAL H H 1 7.403 0.014 . 1 . . . . 300 V H . 17411 1 309 . 1 1 87 87 VAL CA C 13 61.781 0.031 . 1 . . . . 300 V CA . 17411 1 310 . 1 1 87 87 VAL CB C 13 31.816 0.024 . 1 . . . . 300 V CB . 17411 1 311 . 1 1 87 87 VAL N N 15 121.159 0.059 . 1 . . . . 300 V N . 17411 1 312 . 1 1 88 88 GLU H H 1 7.997 0.009 . 1 . . . . 301 E H . 17411 1 313 . 1 1 88 88 GLU CA C 13 55.756 0.031 . 1 . . . . 301 E CA . 17411 1 314 . 1 1 88 88 GLU CB C 13 29.371 0.076 . 1 . . . . 301 E CB . 17411 1 315 . 1 1 88 88 GLU N N 15 121.900 0.110 . 1 . . . . 301 E N . 17411 1 316 . 1 1 89 89 ASP H H 1 7.976 0.014 . 1 . . . . 302 D H . 17411 1 317 . 1 1 89 89 ASP CA C 13 53.468 0.041 . 1 . . . . 302 D CA . 17411 1 318 . 1 1 89 89 ASP CB C 13 40.339 0.066 . 1 . . . . 302 D CB . 17411 1 319 . 1 1 89 89 ASP N N 15 120.822 0.043 . 1 . . . . 302 D N . 17411 1 320 . 1 1 90 90 TYR H H 1 7.466 0.010 . 1 . . . . 303 Y H . 17411 1 321 . 1 1 90 90 TYR CA C 13 58.471 0.038 . 1 . . . . 303 Y CA . 17411 1 322 . 1 1 90 90 TYR CB C 13 38.567 0.000 . 1 . . . . 303 Y CB . 17411 1 323 . 1 1 90 90 TYR N N 15 124.998 0.030 . 1 . . . . 303 Y N . 17411 1 stop_ save_